Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8448. 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 02-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.66282 0.60195 -0.00034 C -0.82415 -0.80537 -0.00025 C -2.12739 -1.33511 0.00006 C -3.24469 -0.50024 0.00026 C -3.07835 0.88813 0.00017 C -1.79364 1.43338 -0.00013 C 0.68754 1.2572 -0.00068 C 0.3229 -1.70358 -0.00042 H -2.25623 -2.4173 0.00014 H -4.24536 -0.93007 0.00049 H -3.94733 1.54326 0.00033 H -1.67198 2.51548 -0.0002 H 0.76985 1.93208 -0.88396 H 0.52997 -2.25772 -0.89872 S 1.96117 0.05029 0.00017 O 2.65356 0.00749 1.2499 O 2.65475 0.00707 -1.2489 H 0.76977 1.93327 0.88169 H 0.52976 -2.25831 0.89756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4165 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4036 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5009 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4068 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4569 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3948 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0898 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3983 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0889 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.1146 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7546 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.1146 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0756 calculate D2E/DX2 analytically ! ! R17 R(8,19) 1.0756 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4294 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4294 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7855 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.4245 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.79 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6605 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.5235 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.816 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.1115 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.9098 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.9787 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.9358 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.987 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0772 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.8291 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.1812 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.9898 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6776 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 119.9105 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.4119 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 109.3261 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 110.6559 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 109.3286 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 111.2997 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 104.7514 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 111.3008 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 117.9897 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 117.9888 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 113.2364 calculate D2E/DX2 analytically ! ! A28 A(7,15,16) 111.8782 calculate D2E/DX2 analytically ! ! A29 A(7,15,17) 111.8754 calculate D2E/DX2 analytically ! ! A30 A(16,15,17) 121.876 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0005 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9979 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9996 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.003 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -180.0 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9991 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0009 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.8902 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0386 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -122.9703 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.1089 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9623 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 57.0306 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.001 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9998 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9984 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0024 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -108.9534 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,19) 109.0082 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,14) 71.0492 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,19) -70.9892 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.0008 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 179.9992 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) -180.0 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 0.0002 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,11) -179.9997 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -179.9998 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) 0.0004 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.0002 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -179.9998 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -179.9999 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 0.0 calculate D2E/DX2 analytically ! ! D35 D(1,7,15,16) -109.5867 calculate D2E/DX2 analytically ! ! D36 D(1,7,15,17) 109.6585 calculate D2E/DX2 analytically ! ! D37 D(13,7,15,16) 128.6379 calculate D2E/DX2 analytically ! ! D38 D(13,7,15,17) -12.1169 calculate D2E/DX2 analytically ! ! D39 D(18,7,15,16) 12.1926 calculate D2E/DX2 analytically ! ! D40 D(18,7,15,17) -128.5623 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662821 0.601949 -0.000344 2 6 0 -0.824154 -0.805366 -0.000254 3 6 0 -2.127393 -1.335107 0.000062 4 6 0 -3.244690 -0.500243 0.000264 5 6 0 -3.078352 0.888129 0.000170 6 6 0 -1.793635 1.433383 -0.000130 7 6 0 0.687538 1.257204 -0.000684 8 6 0 0.322895 -1.703580 -0.000424 9 1 0 -2.256226 -2.417300 0.000135 10 1 0 -4.245363 -0.930069 0.000494 11 1 0 -3.947326 1.543259 0.000332 12 1 0 -1.671976 2.515478 -0.000199 13 1 0 0.769853 1.932081 -0.883959 14 1 0 0.529974 -2.257718 -0.898723 15 16 0 1.961168 0.050289 0.000168 16 8 0 2.653563 0.007488 1.249902 17 8 0 2.654751 0.007070 -1.248898 18 1 0 0.769771 1.933266 0.881685 19 1 0 0.529759 -2.258310 0.897560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416532 0.000000 3 C 2.428406 1.406790 0.000000 4 C 2.807290 2.439692 1.394758 0.000000 5 C 2.432425 2.819456 2.418078 1.398301 0.000000 6 C 1.403575 2.439650 2.788536 2.417534 1.395636 7 C 1.500943 2.557227 3.826737 4.307092 3.783932 8 C 2.507409 1.456884 2.477839 3.765061 4.276147 9 H 3.413913 2.156191 1.089835 2.156889 3.406134 10 H 3.896368 3.423481 2.156352 1.089081 2.160500 11 H 3.416729 3.907716 3.405458 2.160925 1.088261 12 H 2.163328 3.427362 3.877423 3.401177 2.150851 13 H 2.145363 3.288679 4.455339 4.776464 4.084140 14 H 3.226072 2.179504 2.953070 4.259693 4.870768 15 S 2.681352 2.913789 4.316903 5.234887 5.108692 16 O 3.593731 3.783931 5.120762 6.050519 5.932302 17 O 3.594308 3.784434 5.121547 6.051543 5.933372 18 H 2.145390 3.289152 4.455680 4.776481 4.083801 19 H 3.226385 2.179495 2.952671 4.259390 4.870714 6 7 8 9 10 6 C 0.000000 7 C 2.487420 0.000000 8 C 3.784209 2.983154 0.000000 9 H 3.878370 4.708262 2.676053 0.000000 10 H 3.405419 5.396080 4.633282 2.483651 0.000000 11 H 2.156492 4.643683 5.364397 4.306489 2.491220 12 H 1.088913 2.674053 4.666901 4.967257 4.300478 13 H 2.757050 1.114634 3.768081 5.371768 5.841793 14 H 4.453185 3.631250 1.075589 2.931949 5.037369 15 S 4.001437 1.754645 2.399999 4.886247 6.283481 16 O 4.834597 2.644052 3.150092 5.616720 7.073557 17 O 4.835486 2.644012 3.150010 5.617415 7.074658 18 H 2.756543 1.114629 3.768881 5.372263 5.841811 19 H 4.453381 3.631883 1.075590 2.931273 5.036938 11 12 13 14 15 11 H 0.000000 12 H 2.474354 0.000000 13 H 4.815073 2.661562 0.000000 14 H 5.941544 5.332854 4.196686 0.000000 15 S 6.094199 4.390546 2.396258 2.860632 0.000000 16 O 6.891426 5.153936 3.435955 3.775894 1.429363 17 O 6.892596 5.154796 2.718766 3.125150 1.429367 18 H 4.814550 2.660605 1.765644 4.559792 2.396268 19 H 5.941484 5.333166 4.559696 1.796283 2.860747 16 17 18 19 16 O 0.000000 17 O 2.498800 0.000000 18 H 2.718985 3.435515 0.000000 19 H 3.125465 3.775556 4.198472 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662821 -0.601949 -0.000344 2 6 0 0.824154 0.805366 -0.000254 3 6 0 2.127393 1.335107 0.000062 4 6 0 3.244690 0.500243 0.000264 5 6 0 3.078352 -0.888129 0.000170 6 6 0 1.793635 -1.433383 -0.000130 7 6 0 -0.687538 -1.257204 -0.000684 8 6 0 -0.322895 1.703580 -0.000424 9 1 0 2.256226 2.417300 0.000135 10 1 0 4.245363 0.930069 0.000494 11 1 0 3.947326 -1.543259 0.000332 12 1 0 1.671976 -2.515478 -0.000199 13 1 0 -0.769853 -1.932081 -0.883959 14 1 0 -0.529974 2.257718 -0.898723 15 16 0 -1.961168 -0.050289 0.000168 16 8 0 -2.653563 -0.007488 1.249902 17 8 0 -2.654751 -0.007070 -1.248898 18 1 0 -0.769771 -1.933266 0.881685 19 1 0 -0.529759 2.258310 0.897560 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3951899 0.6334469 0.5599425 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 335.7003460698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272018034276E-01 A.U. after 21 cycles NFock= 20 Conv=0.77D-08 -V/T= 0.9992 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=1.43D-02 Max=1.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.75D-03 Max=4.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.57D-04 Max=8.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.32D-05 Max=5.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 46 RMS=9.46D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.93D-07 Max=1.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=3.27D-08 Max=3.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.54D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.19095 -1.10883 -1.08884 -1.02089 -0.98558 Alpha occ. eigenvalues -- -0.91035 -0.86000 -0.78424 -0.75342 -0.72139 Alpha occ. eigenvalues -- -0.63431 -0.59898 -0.59405 -0.58794 -0.55467 Alpha occ. eigenvalues -- -0.54399 -0.54032 -0.53616 -0.52380 -0.52025 Alpha occ. eigenvalues -- -0.47156 -0.46706 -0.45464 -0.45349 -0.44619 Alpha occ. eigenvalues -- -0.44175 -0.36233 -0.34925 -0.33658 Alpha virt. eigenvalues -- -0.03559 0.00066 0.00517 0.04832 0.08727 Alpha virt. eigenvalues -- 0.09802 0.11170 0.11829 0.14682 0.15899 Alpha virt. eigenvalues -- 0.15925 0.16921 0.17597 0.17927 0.18230 Alpha virt. eigenvalues -- 0.18943 0.20091 0.20863 0.21803 0.22147 Alpha virt. eigenvalues -- 0.22481 0.22528 0.24852 0.28279 0.28551 Alpha virt. eigenvalues -- 0.28920 0.30767 0.32703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.997865 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.909545 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.187387 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.123918 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.160522 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.162324 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.736526 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.673472 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.841069 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853021 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850797 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852485 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.775651 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823606 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.810762 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.820873 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.820899 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.775667 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823611 Mulliken charges: 1 1 C 0.002135 2 C 0.090455 3 C -0.187387 4 C -0.123918 5 C -0.160522 6 C -0.162324 7 C -0.736526 8 C -0.673472 9 H 0.158931 10 H 0.146979 11 H 0.149203 12 H 0.147515 13 H 0.224349 14 H 0.176394 15 S 2.189238 16 O -0.820873 17 O -0.820899 18 H 0.224333 19 H 0.176389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002135 2 C 0.090455 3 C -0.028456 4 C 0.023061 5 C -0.011319 6 C -0.014809 7 C -0.287844 8 C -0.320689 15 S 2.189238 16 O -0.820873 17 O -0.820899 APT charges: 1 1 C 0.002135 2 C 0.090455 3 C -0.187387 4 C -0.123918 5 C -0.160522 6 C -0.162324 7 C -0.736526 8 C -0.673472 9 H 0.158931 10 H 0.146979 11 H 0.149203 12 H 0.147515 13 H 0.224349 14 H 0.176394 15 S 2.189238 16 O -0.820873 17 O -0.820899 18 H 0.224333 19 H 0.176389 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002135 2 C 0.090455 3 C -0.028456 4 C 0.023061 5 C -0.011319 6 C -0.014809 7 C -0.287844 8 C -0.320689 15 S 2.189238 16 O -0.820873 17 O -0.820899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4147 Y= -1.8705 Z= -0.0019 Tot= 3.8934 N-N= 3.357003460698D+02 E-N=-5.994475796441D+02 KE=-3.432387220769D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 102.711 14.541 96.056 0.010 -0.005 37.180 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 0.000159097 -0.000218615 -0.000000376 2 6 0.000182353 0.000259635 -0.000000082 3 6 -0.000308961 0.000027415 0.000000334 4 6 0.000139653 -0.000225421 0.000000017 5 6 0.000224775 0.000196473 -0.000000182 6 6 -0.000385826 -0.000022042 0.000000371 7 6 0.000035141 -0.000034975 0.000000234 8 6 0.056781271 0.060835495 0.000022036 9 1 0.000008715 -0.000022703 0.000000136 10 1 0.000012709 0.000033451 0.000000092 11 1 0.000008105 -0.000039059 -0.000000055 12 1 0.000041050 0.000006791 -0.000000125 13 1 -0.000031271 0.000042483 -0.000084812 14 1 0.000008875 0.000014972 0.000029367 15 16 -0.056861699 -0.060880500 -0.000021490 16 8 0.000004561 -0.000015581 0.000023559 17 8 0.000005379 -0.000014846 -0.000023434 18 1 -0.000032004 0.000043061 0.000084687 19 1 0.000008076 0.000013968 -0.000030275 ------------------------------------------------------------------- Cartesian Forces: Max 0.060880500 RMS 0.015596541 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.205497623 RMS 0.043249093 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.15768 -0.00804 0.00209 0.01154 0.01286 Eigenvalues --- 0.01330 0.01687 0.01852 0.01986 0.02447 Eigenvalues --- 0.02693 0.03113 0.03354 0.04753 0.05516 Eigenvalues --- 0.08368 0.08823 0.08992 0.09159 0.10676 Eigenvalues --- 0.10909 0.11046 0.11164 0.11678 0.12820 Eigenvalues --- 0.15352 0.15595 0.15698 0.16449 0.17619 Eigenvalues --- 0.23451 0.23665 0.24603 0.25245 0.26293 Eigenvalues --- 0.26482 0.26553 0.27328 0.27971 0.28194 Eigenvalues --- 0.28563 0.33130 0.40425 0.44703 0.48837 Eigenvalues --- 0.52101 0.52494 0.53173 0.53760 0.61132 Eigenvalues --- 0.69430 Eigenvectors required to have negative eigenvalues: A2 A20 A3 A5 A6 1 0.47041 0.39312 -0.38094 0.24323 -0.22141 D19 D21 D22 D20 R5 1 0.17631 0.17622 -0.17620 -0.17611 -0.16926 RFO step: Lambda0=2.733064973D-01 Lambda=-1.37818141D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.11322258 RMS(Int)= 0.00955951 Iteration 2 RMS(Cart)= 0.01371635 RMS(Int)= 0.00487386 Iteration 3 RMS(Cart)= 0.00010016 RMS(Int)= 0.00487302 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00487302 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00487302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67686 -0.08970 0.00000 -0.04929 -0.04873 2.62813 R2 2.65237 -0.01396 0.00000 0.03673 0.03704 2.68941 R3 2.83637 -0.07774 0.00000 -0.01575 -0.01575 2.82062 R4 2.65845 -0.00778 0.00000 0.03880 0.03898 2.69743 R5 2.75311 0.00719 0.00000 -0.08577 -0.08577 2.66734 R6 2.63571 0.01403 0.00000 -0.02167 -0.02204 2.61368 R7 2.05949 0.00002 0.00000 0.00225 0.00225 2.06174 R8 2.64241 0.02267 0.00000 0.02059 0.02006 2.66246 R9 2.05806 -0.00002 0.00000 -0.00130 -0.00130 2.05677 R10 2.63737 0.00804 0.00000 -0.02155 -0.02172 2.61565 R11 2.05651 -0.00003 0.00000 -0.00271 -0.00271 2.05381 R12 2.05775 0.00001 0.00000 0.00267 0.00267 2.06041 R13 2.10635 0.00009 0.00000 0.02088 0.02088 2.12724 R14 3.31580 0.00063 0.00000 -0.09672 -0.09672 3.21908 R15 2.10634 0.00009 0.00000 0.01625 0.01625 2.12260 R16 2.03257 -0.00003 0.00000 -0.03547 -0.03547 1.99710 R17 2.03257 -0.00003 0.00000 -0.03696 -0.03696 1.99561 R18 2.70110 0.00002 0.00000 -0.02146 -0.02146 2.67964 R19 2.70111 0.00002 0.00000 -0.02067 -0.02067 2.68044 A1 2.09065 0.04991 0.00000 -0.01055 -0.01161 2.07904 A2 2.13671 -0.20550 0.00000 0.10912 0.10431 2.24102 A3 2.05582 0.15558 0.00000 -0.09858 -0.10114 1.95468 A4 2.07102 0.01165 0.00000 -0.00976 -0.00968 2.06134 A5 2.12098 -0.12001 0.00000 0.05060 0.04850 2.16948 A6 2.09118 0.10836 0.00000 -0.04084 -0.04292 2.04827 A7 2.11379 -0.02660 0.00000 0.02218 0.02256 2.13635 A8 2.07537 0.01329 0.00000 -0.02340 -0.02361 2.05176 A9 2.09402 0.01331 0.00000 0.00122 0.00102 2.09504 A10 2.09327 0.00484 0.00000 -0.01241 -0.01281 2.08047 A11 2.09417 -0.00239 0.00000 0.01057 0.01072 2.10489 A12 2.09574 -0.00244 0.00000 0.00184 0.00200 2.09775 A13 2.09141 -0.00117 0.00000 -0.01320 -0.01341 2.07800 A14 2.09756 0.00056 0.00000 0.00302 0.00311 2.10067 A15 2.09422 0.00061 0.00000 0.01019 0.01026 2.10447 A16 2.10622 -0.03863 0.00000 0.02374 0.02431 2.13053 A17 2.09283 0.01928 0.00000 -0.00701 -0.00729 2.08555 A18 2.08413 0.01936 0.00000 -0.01673 -0.01704 2.06709 A19 1.90810 0.05793 0.00000 -0.02717 -0.02738 1.88072 A20 1.93131 -0.19097 0.00000 0.06720 0.06655 1.99786 A21 1.90814 0.05794 0.00000 -0.01092 -0.01242 1.89573 A22 1.94255 0.05433 0.00000 -0.01018 -0.00982 1.93273 A23 1.82826 -0.02097 0.00000 -0.03886 -0.03931 1.78894 A24 1.94256 0.05440 0.00000 0.01309 0.01236 1.95492 A25 2.05931 0.00002 0.00000 0.08736 0.06364 2.12295 A26 2.05929 0.00002 0.00000 0.10077 0.07706 2.13636 A27 1.97635 -0.00002 0.00000 0.03841 0.01380 1.99014 A28 1.95264 0.00001 0.00000 0.04347 0.03931 1.99195 A29 1.95259 0.00001 0.00000 0.03826 0.03410 1.98670 A30 2.12714 0.00000 0.00000 0.02914 0.02409 2.15123 D1 -0.00001 0.00001 0.00000 -0.02730 -0.02695 -0.02696 D2 -3.14156 0.00002 0.00000 -0.12379 -0.12689 3.01474 D3 -3.14159 0.00000 0.00000 0.11690 0.12428 -3.01731 D4 0.00005 0.00001 0.00000 0.02042 0.02434 0.02439 D5 0.00000 -0.00001 0.00000 0.04188 0.04019 0.04019 D6 -3.14159 -0.00001 0.00000 0.03571 0.03300 -3.10860 D7 3.14158 0.00000 0.00000 -0.09571 -0.08748 3.05410 D8 -0.00001 0.00000 0.00000 -0.10188 -0.09467 -0.09469 D9 2.14484 -0.01888 0.00000 -0.00509 -0.00598 2.13886 D10 -0.00067 0.00006 0.00000 -0.01840 -0.01869 -0.01936 D11 -2.14624 0.01892 0.00000 -0.07196 -0.07221 -2.21844 D12 -0.99674 -0.01889 0.00000 0.13638 0.13644 -0.86030 D13 3.14094 0.00005 0.00000 0.12307 0.12373 -3.01852 D14 0.99537 0.01891 0.00000 0.06950 0.07021 1.06558 D15 0.00002 0.00000 0.00000 -0.00312 -0.00135 -0.00133 D16 -3.14159 0.00000 0.00000 -0.01119 -0.01032 3.13127 D17 3.14156 -0.00002 0.00000 0.09168 0.09159 -3.05003 D18 -0.00004 -0.00002 0.00000 0.08361 0.08261 0.08257 D19 -1.90160 0.00000 0.00000 0.18211 0.18574 -1.71585 D20 1.90255 -0.00002 0.00000 -0.18216 -0.18412 1.71843 D21 1.24004 0.00002 0.00000 0.08453 0.08649 1.32653 D22 -1.23899 0.00000 0.00000 -0.27974 -0.28337 -1.52237 D23 -0.00001 0.00000 0.00000 0.01953 0.01813 0.01811 D24 3.14158 0.00000 0.00000 0.00474 0.00396 -3.13764 D25 -3.14159 -0.00001 0.00000 0.02769 0.02732 -3.11427 D26 0.00000 0.00000 0.00000 0.01290 0.01316 0.01316 D27 0.00000 0.00000 0.00000 -0.00526 -0.00568 -0.00567 D28 -3.14159 0.00000 0.00000 -0.01748 -0.01619 3.12541 D29 -3.14159 0.00000 0.00000 0.00955 0.00843 -3.13316 D30 0.00001 0.00000 0.00000 -0.00268 -0.00209 -0.00208 D31 0.00000 0.00000 0.00000 -0.02549 -0.02338 -0.02337 D32 -3.14159 0.00000 0.00000 -0.01935 -0.01626 3.12534 D33 -3.14159 0.00000 0.00000 -0.01329 -0.01284 3.12875 D34 0.00000 0.00000 0.00000 -0.00715 -0.00572 -0.00572 D35 -1.91265 0.00000 0.00000 0.06978 0.07029 -1.84236 D36 1.91390 -0.00003 0.00000 -0.06769 -0.06893 1.84498 D37 2.24516 0.02120 0.00000 0.06484 0.06558 2.31074 D38 -0.21148 0.02117 0.00000 -0.07262 -0.07363 -0.28511 D39 0.21280 -0.02115 0.00000 0.11137 0.11274 0.32554 D40 -2.24383 -0.02118 0.00000 -0.02610 -0.02647 -2.27030 Item Value Threshold Converged? Maximum Force 0.205498 0.000450 NO RMS Force 0.043249 0.000300 NO Maximum Displacement 0.328068 0.001800 NO RMS Displacement 0.113020 0.001200 NO Predicted change in Energy= 6.183901D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618221 0.493731 0.116311 2 6 0 -0.836203 -0.879736 0.100574 3 6 0 -2.183120 -1.346013 0.023622 4 6 0 -3.263593 -0.484455 -0.033428 5 6 0 -3.034758 0.905745 -0.037698 6 6 0 -1.733272 1.373071 0.022243 7 6 0 0.679750 1.227350 0.045953 8 6 0 0.189646 -1.847313 0.039369 9 1 0 -2.343264 -2.425004 0.001885 10 1 0 -4.279124 -0.872182 -0.087880 11 1 0 -3.869148 1.599608 -0.097245 12 1 0 -1.567091 2.450481 0.002771 13 1 0 0.636017 1.918088 -0.841818 14 1 0 0.465565 -2.305779 -0.871975 15 16 0 2.053751 0.223895 -0.037668 16 8 0 2.796650 0.156521 1.168277 17 8 0 2.651458 0.176608 -1.323142 18 1 0 0.733825 1.944028 0.909140 19 1 0 0.548466 -2.346742 0.897867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390746 0.000000 3 C 2.417055 1.427418 0.000000 4 C 2.824405 2.463012 1.383097 0.000000 5 C 2.456243 2.835615 2.408207 1.408915 0.000000 6 C 1.423176 2.426110 2.756045 2.407361 1.384143 7 C 1.492607 2.596326 3.849509 4.299597 3.729343 8 C 2.477712 1.411495 2.425195 3.713158 4.240526 9 H 3.392327 2.160747 1.091028 2.148018 3.402003 10 H 3.912752 3.448084 2.151786 1.088394 2.170712 11 H 3.440508 3.922376 3.396172 2.171195 1.086829 12 H 2.177640 3.410880 3.846204 3.390174 2.131172 13 H 2.126009 3.298992 4.398962 4.651092 3.891791 14 H 3.160467 2.161955 2.956142 4.234029 4.823087 15 S 2.689973 3.096602 4.518788 5.364320 5.133990 16 O 3.589106 3.925740 5.325969 6.211400 6.001753 17 O 3.586557 3.912366 5.244548 6.090008 5.875123 18 H 2.135409 3.330527 4.485207 4.771302 4.022034 19 H 3.168639 2.169122 3.037651 4.343641 4.928839 6 7 8 9 10 6 C 0.000000 7 C 2.417535 0.000000 8 C 3.750838 3.113486 0.000000 9 H 3.846802 4.741334 2.598224 0.000000 10 H 3.396270 5.386686 4.575695 2.483318 0.000000 11 H 2.151176 4.566350 5.326701 4.305305 2.505577 12 H 1.090324 2.558556 4.643113 4.936881 4.289922 13 H 2.580150 1.125686 3.892811 5.333891 5.701985 14 H 4.378179 3.656701 1.056820 2.944040 5.018176 15 S 3.957998 1.703465 2.787602 5.133418 6.427225 16 O 4.828414 2.624414 3.476529 5.868855 7.259665 17 O 4.739984 2.620327 3.466008 5.785442 7.117500 18 H 2.683123 1.123229 3.927709 5.420335 5.835645 19 H 4.450850 3.676565 1.056030 3.028368 5.143118 11 12 13 14 15 11 H 0.000000 12 H 2.456309 0.000000 13 H 4.577371 2.418772 0.000000 14 H 5.885745 5.245844 4.227412 0.000000 15 S 6.080861 4.250861 2.350940 3.101234 0.000000 16 O 6.936635 5.065855 3.436850 3.957209 1.418006 17 O 6.785724 4.972394 2.706738 3.338251 1.418427 18 H 4.724277 2.524325 1.753880 4.615755 2.365905 19 H 6.006600 5.318846 4.606837 1.772256 3.122384 16 17 18 19 16 O 0.000000 17 O 2.495727 0.000000 18 H 2.741820 3.432809 0.000000 19 H 3.375467 3.965193 4.294787 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616283 -0.492641 0.121791 2 6 0 0.905745 0.867228 0.087986 3 6 0 2.274755 1.261331 -0.001538 4 6 0 3.308321 0.343721 -0.053409 5 6 0 3.007033 -1.032531 -0.039347 6 6 0 1.683239 -1.430267 0.032949 7 6 0 -0.718678 -1.158042 0.067071 8 6 0 -0.068399 1.886415 0.020027 9 1 0 2.491016 2.330109 -0.037411 10 1 0 4.342424 0.677021 -0.117786 11 1 0 3.803617 -1.769826 -0.094541 12 1 0 1.460798 -2.497646 0.027629 13 1 0 -0.716212 -1.860788 -0.812310 14 1 0 -0.325141 2.347674 -0.895503 15 16 0 -2.038742 -0.085059 -0.021982 16 8 0 -2.770209 0.035698 1.186783 17 8 0 -2.640475 -0.022040 -1.304901 18 1 0 -0.805259 -1.860431 0.939308 19 1 0 -0.395693 2.414285 0.874095 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3401808 0.6163545 0.5438588 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 334.2571978753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 0.006420 0.003311 0.016990 Ang= 2.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.332076921891E-01 A.U. after 19 cycles NFock= 18 Conv=0.37D-08 -V/T= 1.0010 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 -0.014211501 0.021009521 -0.008990278 2 6 -0.020555913 -0.002717124 -0.005062441 3 6 -0.001761993 -0.001019130 0.002297850 4 6 0.001316579 0.001021447 0.000113523 5 6 0.000516304 -0.002143601 0.000522268 6 6 -0.002690592 0.001263091 0.004445016 7 6 -0.000922299 0.019308020 0.002586029 8 6 0.065569238 0.035313200 0.000891347 9 1 0.000283091 -0.000007836 0.000294169 10 1 -0.000006636 0.000405749 -0.000005025 11 1 -0.000309575 -0.000398361 -0.000065514 12 1 0.000380517 -0.000356513 0.000210091 13 1 -0.000282432 -0.001112641 -0.000262576 14 1 -0.002336746 -0.004709156 -0.005956719 15 16 -0.030260629 -0.064867608 0.001986564 16 8 0.003159483 0.002497142 0.003954607 17 8 0.002711655 0.002623940 -0.004135031 18 1 -0.000179708 -0.002224719 0.001054684 19 1 -0.000418844 -0.003885418 0.006121436 ------------------------------------------------------------------- Cartesian Forces: Max 0.065569238 RMS 0.014789796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.148379152 RMS 0.030514313 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.21218 -0.00049 0.00212 0.01154 0.01286 Eigenvalues --- 0.01331 0.01688 0.01852 0.01999 0.02447 Eigenvalues --- 0.02693 0.03113 0.03354 0.04747 0.05829 Eigenvalues --- 0.08392 0.08815 0.09008 0.09153 0.10675 Eigenvalues --- 0.10908 0.11037 0.11170 0.11721 0.13230 Eigenvalues --- 0.15342 0.15581 0.15698 0.16426 0.17790 Eigenvalues --- 0.23569 0.23654 0.25061 0.25241 0.26296 Eigenvalues --- 0.26481 0.26553 0.27350 0.28025 0.28196 Eigenvalues --- 0.28559 0.33232 0.40765 0.44874 0.48837 Eigenvalues --- 0.52092 0.52538 0.53207 0.53847 0.61354 Eigenvalues --- 0.69516 Eigenvectors required to have negative eigenvalues: A2 A20 A3 A5 A6 1 -0.45853 -0.39710 0.37132 -0.24435 0.22445 D22 D20 D19 D21 R5 1 0.22097 0.19005 -0.18816 -0.15724 0.14924 RFO step: Lambda0=1.696526328D-01 Lambda=-7.17409508D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.811 Iteration 1 RMS(Cart)= 0.16831638 RMS(Int)= 0.03086618 Iteration 2 RMS(Cart)= 0.04543147 RMS(Int)= 0.00742164 Iteration 3 RMS(Cart)= 0.00200839 RMS(Int)= 0.00714384 Iteration 4 RMS(Cart)= 0.00000991 RMS(Int)= 0.00714383 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00714383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62813 -0.04621 0.00000 -0.00344 -0.00191 2.62622 R2 2.68941 -0.00913 0.00000 0.03924 0.04003 2.72944 R3 2.82062 -0.04417 0.00000 0.01599 0.01599 2.83661 R4 2.69743 -0.00551 0.00000 0.04109 0.04156 2.73899 R5 2.66734 0.02729 0.00000 -0.04402 -0.04402 2.62332 R6 2.61368 0.00941 0.00000 -0.02358 -0.02454 2.58914 R7 2.06174 -0.00004 0.00000 0.00330 0.00330 2.06505 R8 2.66246 0.01549 0.00000 0.01457 0.01314 2.67561 R9 2.05677 -0.00014 0.00000 -0.00161 -0.00161 2.05515 R10 2.61565 0.00619 0.00000 -0.02018 -0.02062 2.59503 R11 2.05381 -0.00001 0.00000 -0.00270 -0.00270 2.05111 R12 2.06041 -0.00030 0.00000 0.00285 0.00285 2.06326 R13 2.12724 -0.00046 0.00000 0.01844 0.01844 2.14568 R14 3.21908 0.01543 0.00000 -0.05560 -0.05560 3.16348 R15 2.12260 -0.00062 0.00000 0.01586 0.01586 2.13846 R16 1.99710 0.00657 0.00000 -0.02129 -0.02129 1.97582 R17 1.99561 0.00667 0.00000 -0.02140 -0.02140 1.97421 R18 2.67964 0.00490 0.00000 -0.01821 -0.01821 2.66143 R19 2.68044 0.00480 0.00000 -0.01849 -0.01849 2.66195 A1 2.07904 0.03299 0.00000 -0.02763 -0.03009 2.04895 A2 2.24102 -0.14838 0.00000 0.10693 0.08876 2.32978 A3 1.95468 0.11510 0.00000 -0.11042 -0.11707 1.83761 A4 2.06134 0.00664 0.00000 -0.01369 -0.01379 2.04755 A5 2.16948 -0.08280 0.00000 0.07675 0.06873 2.23821 A6 2.04827 0.07628 0.00000 -0.07806 -0.08394 1.96432 A7 2.13635 -0.01927 0.00000 0.02939 0.03048 2.16683 A8 2.05176 0.00934 0.00000 -0.03169 -0.03232 2.01944 A9 2.09504 0.00994 0.00000 0.00220 0.00163 2.09667 A10 2.08047 0.00582 0.00000 -0.01351 -0.01440 2.06606 A11 2.10489 -0.00252 0.00000 0.01344 0.01378 2.11866 A12 2.09775 -0.00332 0.00000 -0.00019 0.00022 2.09797 A13 2.07800 0.00172 0.00000 -0.01033 -0.01078 2.06721 A14 2.10067 -0.00140 0.00000 -0.00076 -0.00050 2.10016 A15 2.10447 -0.00034 0.00000 0.01092 0.01107 2.11555 A16 2.13053 -0.02802 0.00000 0.03358 0.03496 2.16549 A17 2.08555 0.01354 0.00000 -0.01015 -0.01081 2.07474 A18 2.06709 0.01449 0.00000 -0.02354 -0.02443 2.04266 A19 1.88072 0.04099 0.00000 -0.03732 -0.03820 1.84252 A20 1.99786 -0.13295 0.00000 0.11777 0.11691 2.11477 A21 1.89573 0.04253 0.00000 -0.03628 -0.03803 1.85770 A22 1.93273 0.03759 0.00000 -0.01770 -0.01768 1.91505 A23 1.78894 -0.01274 0.00000 -0.03800 -0.03947 1.74947 A24 1.95492 0.03899 0.00000 -0.00735 -0.00801 1.94691 A25 2.12295 -0.00193 0.00000 0.04824 0.01663 2.13959 A26 2.13636 -0.00154 0.00000 0.07324 0.04166 2.17801 A27 1.99014 0.00203 0.00000 -0.00612 -0.03818 1.95196 A28 1.99195 -0.00226 0.00000 0.03427 0.02901 2.02096 A29 1.98670 -0.00218 0.00000 0.03169 0.02643 2.01312 A30 2.15123 0.00125 0.00000 0.03184 0.02608 2.17731 D1 -0.02696 -0.00111 0.00000 -0.04914 -0.04706 -0.07401 D2 3.01474 0.00496 0.00000 -0.23631 -0.24319 2.77156 D3 -3.01731 -0.00965 0.00000 0.23831 0.25071 -2.76660 D4 0.02439 -0.00358 0.00000 0.05115 0.05458 0.07896 D5 0.04019 0.00321 0.00000 0.06935 0.06444 0.10463 D6 -3.10860 0.00422 0.00000 0.05078 0.04443 -3.06417 D7 3.05410 -0.01066 0.00000 -0.15620 -0.14045 2.91364 D8 -0.09469 -0.00965 0.00000 -0.17477 -0.16047 -0.25516 D9 2.13886 -0.01003 0.00000 -0.00156 -0.00354 2.13532 D10 -0.01936 0.00153 0.00000 -0.03124 -0.03235 -0.05170 D11 -2.21844 0.01471 0.00000 -0.08016 -0.08049 -2.29894 D12 -0.86030 -0.01404 0.00000 0.26473 0.26503 -0.59528 D13 -3.01852 -0.00248 0.00000 0.23505 0.23622 -2.78230 D14 1.06558 0.01070 0.00000 0.18613 0.18807 1.25365 D15 -0.00133 -0.00209 0.00000 0.00342 0.00705 0.00572 D16 3.13127 -0.00101 0.00000 -0.01012 -0.00760 3.12368 D17 -3.05003 0.00121 0.00000 0.16874 0.16487 -2.88516 D18 0.08257 0.00229 0.00000 0.15521 0.15022 0.23279 D19 -1.71585 -0.00488 0.00000 0.20057 0.19963 -1.51622 D20 1.71843 0.00092 0.00000 -0.28789 -0.28429 1.43415 D21 1.32653 -0.00242 0.00000 0.01799 0.01438 1.34091 D22 -1.52237 0.00337 0.00000 -0.47047 -0.46954 -1.99191 D23 0.01811 0.00199 0.00000 0.02691 0.02338 0.04149 D24 -3.13764 0.00105 0.00000 0.00541 0.00377 -3.13387 D25 -3.11427 0.00089 0.00000 0.04093 0.03880 -3.07547 D26 0.01316 -0.00006 0.00000 0.01944 0.01919 0.03235 D27 -0.00567 0.00060 0.00000 -0.00892 -0.00952 -0.01519 D28 3.12541 -0.00150 0.00000 -0.02619 -0.02341 3.10200 D29 -3.13316 0.00153 0.00000 0.01237 0.00973 -3.12343 D30 -0.00208 -0.00057 0.00000 -0.00489 -0.00415 -0.00623 D31 -0.02337 -0.00261 0.00000 -0.03928 -0.03489 -0.05827 D32 3.12534 -0.00360 0.00000 -0.02094 -0.01526 3.11007 D33 3.12875 -0.00049 0.00000 -0.02190 -0.02081 3.10795 D34 -0.00572 -0.00149 0.00000 -0.00357 -0.00118 -0.00690 D35 -1.84236 -0.00156 0.00000 0.09120 0.09163 -1.75073 D36 1.84498 0.00307 0.00000 -0.07506 -0.07604 1.76894 D37 2.31074 0.01250 0.00000 0.06802 0.06848 2.37921 D38 -0.28511 0.01712 0.00000 -0.09825 -0.09919 -0.38430 D39 0.32554 -0.01775 0.00000 0.12987 0.13108 0.45663 D40 -2.27030 -0.01313 0.00000 -0.03639 -0.03658 -2.30689 Item Value Threshold Converged? Maximum Force 0.148379 0.000450 NO RMS Force 0.030514 0.000300 NO Maximum Displacement 0.467602 0.001800 NO RMS Displacement 0.172087 0.001200 NO Predicted change in Energy= 6.092538D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577292 0.390346 0.339507 2 6 0 -0.861935 -0.969369 0.300479 3 6 0 -2.240620 -1.354022 0.072312 4 6 0 -3.266819 -0.465017 -0.111517 5 6 0 -2.963971 0.917972 -0.129269 6 6 0 -1.659366 1.304266 0.056612 7 6 0 0.677822 1.189146 0.139951 8 6 0 0.020738 -2.027531 0.132294 9 1 0 -2.431848 -2.429073 0.029226 10 1 0 -4.287662 -0.803679 -0.272551 11 1 0 -3.746594 1.648187 -0.309234 12 1 0 -1.446894 2.374137 0.008414 13 1 0 0.449018 1.909662 -0.707245 14 1 0 0.306643 -2.378012 -0.810367 15 16 0 2.147734 0.438031 -0.138629 16 8 0 3.003141 0.333127 0.975274 17 8 0 2.572771 0.424052 -1.481544 18 1 0 0.738562 1.912376 1.008179 19 1 0 0.593907 -2.452697 0.895263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389737 0.000000 3 C 2.425051 1.449410 0.000000 4 C 2.858080 2.491502 1.370112 0.000000 5 C 2.488852 2.857499 2.392871 1.415871 0.000000 6 C 1.444356 2.421731 2.721138 2.396358 1.373233 7 C 1.501071 2.656277 3.871638 4.284820 3.661785 8 C 2.499341 1.388202 2.360286 3.648140 4.201535 9 H 3.388919 2.160773 1.092776 2.138808 3.392784 10 H 3.945524 3.477273 2.147601 1.087541 2.176412 11 H 3.470952 3.942665 3.380354 2.175983 1.085402 12 H 2.191178 3.406834 3.812251 3.374508 2.107343 13 H 2.111238 3.320080 4.300407 4.449881 3.600834 14 H 3.125276 2.140988 2.883787 4.113097 4.693008 15 S 2.767066 3.351373 4.744850 5.489409 5.134196 16 O 3.636890 4.134084 5.582010 6.413309 6.096596 17 O 3.638716 4.112716 5.361413 6.063681 5.720850 18 H 2.120181 3.371481 4.518930 4.790489 3.998922 19 H 3.124654 2.161829 3.149425 4.457542 5.006953 6 7 8 9 10 6 C 0.000000 7 C 2.341505 0.000000 8 C 3.732204 3.283113 0.000000 9 H 3.812518 4.772192 2.487376 0.000000 10 H 3.385221 5.366334 4.497113 2.485361 0.000000 11 H 2.146775 4.470787 5.281916 4.297343 2.511125 12 H 1.091830 2.436375 4.641549 4.903202 4.271700 13 H 2.322772 1.135445 4.048425 5.259886 5.476068 14 H 4.263333 3.710188 1.045557 2.864761 4.886247 15 S 3.909283 1.674044 3.267493 5.405649 6.555464 16 O 4.850363 2.614888 3.895901 6.169591 7.483662 17 O 4.588212 2.608725 3.889422 5.955583 7.073509 18 H 2.650535 1.131623 4.099428 5.464250 5.854925 19 H 4.460420 3.720290 1.044706 3.147344 5.283254 11 12 13 14 15 11 H 0.000000 12 H 2.432390 0.000000 13 H 4.222552 2.079036 0.000000 14 H 5.734992 5.131103 4.291276 0.000000 15 S 6.019691 4.085521 2.318331 3.430882 0.000000 16 O 6.995588 4.990326 3.440912 4.220176 1.408370 17 O 6.542720 4.709620 2.704977 3.665703 1.408642 18 H 4.682093 2.447238 1.739690 4.679860 2.339792 19 H 6.091634 5.315045 4.649646 1.731263 3.440875 16 17 18 19 16 O 0.000000 17 O 2.495885 0.000000 18 H 2.761056 3.431931 0.000000 19 H 3.683968 4.223837 4.368929 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587472 -0.363924 0.368117 2 6 0 1.032293 0.946293 0.238371 3 6 0 2.441778 1.146305 -0.033915 4 6 0 3.349550 0.129905 -0.175651 5 6 0 2.882608 -1.204657 -0.100816 6 6 0 1.545516 -1.417870 0.128299 7 6 0 -0.758542 -1.015521 0.238187 8 6 0 0.279474 2.091242 0.015974 9 1 0 2.759633 2.185567 -0.148208 10 1 0 4.399835 0.331838 -0.372802 11 1 0 3.567765 -2.033990 -0.245266 12 1 0 1.205176 -2.455042 0.151483 13 1 0 -0.636688 -1.809182 -0.564614 14 1 0 0.016876 2.415135 -0.942840 15 16 0 -2.133506 -0.110412 -0.066243 16 8 0 -2.945245 0.165669 1.051060 17 8 0 -2.583448 -0.127659 -1.400981 18 1 0 -0.886378 -1.671285 1.151533 19 1 0 -0.221482 2.628835 0.758569 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2344639 0.5954396 0.5251019 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 332.1939116519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999381 0.026610 0.005500 0.022326 Ang= 4.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.981963698277E-01 A.U. after 20 cycles NFock= 19 Conv=0.59D-08 -V/T= 1.0029 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 -0.017633362 0.025189934 -0.026059075 2 6 -0.025481719 0.001930794 -0.016143956 3 6 -0.002928111 -0.002970305 0.005451344 4 6 0.000518864 0.000902189 0.000027617 5 6 -0.000400500 -0.002006542 0.001447821 6 6 -0.005657658 0.002470417 0.012969658 7 6 -0.007971617 0.027057444 0.015188476 8 6 0.060376004 0.017560747 0.006013262 9 1 -0.000204596 -0.000219417 0.000842027 10 1 -0.000084288 0.000375763 -0.000042399 11 1 -0.000437854 -0.000293038 -0.000213073 12 1 0.000430951 -0.000007683 0.000581429 13 1 0.001391594 -0.002383566 -0.001415970 14 1 -0.008925140 -0.011125981 -0.010823309 15 16 -0.004912719 -0.055555564 -0.000040174 16 8 0.004763424 0.004274037 0.004711656 17 8 0.003136377 0.004766930 -0.005420119 18 1 0.001192526 -0.004889693 0.002185632 19 1 0.002827824 -0.005076465 0.010739156 ------------------------------------------------------------------- Cartesian Forces: Max 0.060376004 RMS 0.014242283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090592966 RMS 0.019229848 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.17390 -0.00085 0.00278 0.01163 0.01285 Eigenvalues --- 0.01365 0.01814 0.01916 0.02073 0.02454 Eigenvalues --- 0.02694 0.03112 0.03355 0.04720 0.05541 Eigenvalues --- 0.08300 0.08781 0.08900 0.09120 0.10570 Eigenvalues --- 0.10683 0.10901 0.11104 0.11238 0.12621 Eigenvalues --- 0.15118 0.15494 0.15697 0.16325 0.17122 Eigenvalues --- 0.23062 0.23596 0.24805 0.25220 0.26276 Eigenvalues --- 0.26478 0.26552 0.27312 0.27965 0.28191 Eigenvalues --- 0.28505 0.33175 0.40872 0.44773 0.48837 Eigenvalues --- 0.52010 0.52497 0.53144 0.53794 0.61055 Eigenvalues --- 0.69616 Eigenvectors required to have negative eigenvalues: A2 A20 A3 A5 A6 1 -0.44295 -0.40173 0.34577 -0.24643 0.22300 D22 D20 D19 D21 D39 1 0.21474 0.19595 -0.17629 -0.15751 -0.14954 RFO step: Lambda0=1.011268231D-01 Lambda=-3.87111732D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.17312133 RMS(Int)= 0.04753706 Iteration 2 RMS(Cart)= 0.03663493 RMS(Int)= 0.01722770 Iteration 3 RMS(Cart)= 0.01845985 RMS(Int)= 0.00476054 Iteration 4 RMS(Cart)= 0.00096238 RMS(Int)= 0.00466529 Iteration 5 RMS(Cart)= 0.00001125 RMS(Int)= 0.00466528 Iteration 6 RMS(Cart)= 0.00000025 RMS(Int)= 0.00466528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62622 -0.01646 0.00000 0.01864 0.01860 2.64482 R2 2.72944 -0.00343 0.00000 0.03583 0.03577 2.76521 R3 2.83661 -0.01825 0.00000 0.03172 0.03172 2.86834 R4 2.73899 -0.00157 0.00000 0.04157 0.04153 2.78052 R5 2.62332 0.03276 0.00000 -0.01807 -0.01807 2.60525 R6 2.58914 0.00607 0.00000 -0.02153 -0.02151 2.56762 R7 2.06505 0.00022 0.00000 0.00406 0.00406 2.06911 R8 2.67561 0.00971 0.00000 0.01517 0.01525 2.69086 R9 2.05515 -0.00003 0.00000 -0.00162 -0.00162 2.05354 R10 2.59503 0.00501 0.00000 -0.01705 -0.01701 2.57802 R11 2.05111 0.00015 0.00000 -0.00220 -0.00220 2.04891 R12 2.06326 0.00005 0.00000 0.00507 0.00507 2.06833 R13 2.14568 -0.00074 0.00000 0.00059 0.00059 2.14627 R14 3.16348 0.02362 0.00000 -0.00996 -0.00996 3.15353 R15 2.13846 -0.00138 0.00000 0.02243 0.02243 2.16089 R16 1.97582 0.01105 0.00000 -0.00790 -0.00790 1.96792 R17 1.97421 0.01146 0.00000 0.00983 0.00983 1.98404 R18 2.66143 0.00630 0.00000 -0.01087 -0.01087 2.65056 R19 2.66195 0.00607 0.00000 -0.01752 -0.01752 2.64442 A1 2.04895 0.01593 0.00000 -0.03493 -0.03409 2.01486 A2 2.32978 -0.09059 0.00000 0.09188 0.09016 2.41994 A3 1.83761 0.07358 0.00000 -0.06992 -0.06864 1.76897 A4 2.04755 0.00457 0.00000 -0.00839 -0.00850 2.03905 A5 2.23821 -0.04846 0.00000 0.10024 0.10050 2.33872 A6 1.96432 0.04534 0.00000 -0.08902 -0.08916 1.87517 A7 2.16683 -0.01201 0.00000 0.02659 0.02634 2.19317 A8 2.01944 0.00605 0.00000 -0.02954 -0.02944 1.99000 A9 2.09667 0.00600 0.00000 0.00318 0.00328 2.09995 A10 2.06606 0.00448 0.00000 -0.01319 -0.01336 2.05270 A11 2.11866 -0.00184 0.00000 0.01533 0.01535 2.13401 A12 2.09797 -0.00267 0.00000 -0.00162 -0.00160 2.09637 A13 2.06721 0.00261 0.00000 -0.00714 -0.00726 2.05996 A14 2.10016 -0.00193 0.00000 -0.00336 -0.00330 2.09687 A15 2.11555 -0.00075 0.00000 0.01063 0.01067 2.12622 A16 2.16549 -0.01598 0.00000 0.03738 0.03695 2.20244 A17 2.07474 0.00734 0.00000 -0.01522 -0.01509 2.05965 A18 2.04266 0.00868 0.00000 -0.02269 -0.02265 2.02001 A19 1.84252 0.02654 0.00000 0.00686 -0.00076 1.84176 A20 2.11477 -0.07874 0.00000 0.13671 0.13357 2.24834 A21 1.85770 0.02594 0.00000 -0.07856 -0.07487 1.78283 A22 1.91505 0.02107 0.00000 0.01595 0.00855 1.92359 A23 1.74947 -0.00453 0.00000 -0.03162 -0.03220 1.71727 A24 1.94691 0.02274 0.00000 -0.07624 -0.07244 1.87447 A25 2.13959 -0.00050 0.00000 0.02295 0.00148 2.14107 A26 2.17801 -0.00143 0.00000 -0.01799 -0.03947 2.13854 A27 1.95196 0.00385 0.00000 -0.06844 -0.09352 1.85844 A28 2.02096 -0.00256 0.00000 0.00499 0.00094 2.02191 A29 2.01312 -0.00201 0.00000 0.03207 0.02803 2.04115 A30 2.17731 0.00128 0.00000 0.02184 0.01767 2.19498 D1 -0.07401 -0.00214 0.00000 -0.01305 -0.01237 -0.08639 D2 2.77156 0.01261 0.00000 -0.01725 -0.01661 2.75494 D3 -2.76660 -0.02144 0.00000 0.05151 0.05289 -2.71371 D4 0.07896 -0.00669 0.00000 0.04732 0.04865 0.12761 D5 0.10463 0.00517 0.00000 -0.00065 -0.00146 0.10318 D6 -3.06417 0.00674 0.00000 -0.02523 -0.02653 -3.09069 D7 2.91364 -0.01762 0.00000 -0.01023 -0.00671 2.90693 D8 -0.25516 -0.01605 0.00000 -0.03481 -0.03178 -0.28694 D9 2.13532 -0.00071 0.00000 0.15769 0.15796 2.29328 D10 -0.05170 0.00552 0.00000 0.02369 0.02124 -0.03047 D11 -2.29894 0.01423 0.00000 0.09593 0.09626 -2.20267 D12 -0.59528 -0.01300 0.00000 0.21564 0.21715 -0.37813 D13 -2.78230 -0.00677 0.00000 0.08165 0.08043 -2.70187 D14 1.25365 0.00194 0.00000 0.15389 0.15546 1.40911 D15 0.00572 -0.00264 0.00000 0.02810 0.02845 0.03418 D16 3.12368 -0.00046 0.00000 0.03955 0.03941 -3.12010 D17 -2.88516 -0.00042 0.00000 0.00192 0.00266 -2.88251 D18 0.23279 0.00176 0.00000 0.01337 0.01361 0.24640 D19 -1.51622 -0.01598 0.00000 -0.06097 -0.06575 -1.58197 D20 1.43415 -0.00228 0.00000 -0.50937 -0.50323 0.93092 D21 1.34091 -0.00665 0.00000 -0.05545 -0.06159 1.27932 D22 -1.99191 0.00705 0.00000 -0.50385 -0.49907 -2.49098 D23 0.04149 0.00273 0.00000 -0.02267 -0.02309 0.01840 D24 -3.13387 0.00159 0.00000 -0.00517 -0.00532 -3.13919 D25 -3.07547 0.00048 0.00000 -0.03421 -0.03429 -3.10976 D26 0.03235 -0.00066 0.00000 -0.01670 -0.01652 0.01583 D27 -0.01519 0.00105 0.00000 0.00532 0.00510 -0.01009 D28 3.10200 -0.00238 0.00000 0.01122 0.01161 3.11361 D29 -3.12343 0.00217 0.00000 -0.01232 -0.01262 -3.13604 D30 -0.00623 -0.00127 0.00000 -0.00642 -0.00610 -0.01234 D31 -0.05827 -0.00440 0.00000 0.00487 0.00569 -0.05257 D32 3.11007 -0.00593 0.00000 0.02895 0.03018 3.14026 D33 3.10795 -0.00092 0.00000 -0.00088 -0.00073 3.10722 D34 -0.00690 -0.00245 0.00000 0.02321 0.02376 0.01687 D35 -1.75073 -0.00242 0.00000 0.09703 0.09932 -1.65142 D36 1.76894 0.00550 0.00000 -0.05541 -0.05374 1.71520 D37 2.37921 0.00452 0.00000 -0.04127 -0.04219 2.33702 D38 -0.38430 0.01244 0.00000 -0.19371 -0.19524 -0.57955 D39 0.45663 -0.01367 0.00000 0.02795 0.02750 0.48413 D40 -2.30689 -0.00575 0.00000 -0.12449 -0.12555 -2.43244 Item Value Threshold Converged? Maximum Force 0.090593 0.000450 NO RMS Force 0.019230 0.000300 NO Maximum Displacement 0.604020 0.001800 NO RMS Displacement 0.167335 0.001200 NO Predicted change in Energy= 3.565809D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527749 0.304433 0.370825 2 6 0 -0.880697 -1.049717 0.347761 3 6 0 -2.295874 -1.362909 0.094455 4 6 0 -3.275722 -0.455177 -0.154669 5 6 0 -2.906627 0.919440 -0.197081 6 6 0 -1.599358 1.239348 0.026158 7 6 0 0.702605 1.165232 0.149138 8 6 0 -0.168349 -2.222971 0.218604 9 1 0 -2.524616 -2.433594 0.107446 10 1 0 -4.306794 -0.748577 -0.332696 11 1 0 -3.650705 1.676377 -0.418364 12 1 0 -1.357049 2.305850 -0.016501 13 1 0 0.371494 1.993459 -0.553965 14 1 0 0.020464 -2.667379 -0.704067 15 16 0 2.260585 0.689689 -0.213314 16 8 0 3.127007 0.548625 0.880647 17 8 0 2.643485 0.743686 -1.558195 18 1 0 0.747233 1.774699 1.115645 19 1 0 0.648004 -2.458610 0.835330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399580 0.000000 3 C 2.445950 1.471387 0.000000 4 C 2.899053 2.518345 1.358728 0.000000 5 C 2.521866 2.877295 2.380573 1.423939 0.000000 6 C 1.463286 2.420686 2.694724 2.390463 1.364232 7 C 1.517858 2.729889 3.922418 4.306404 3.634121 8 C 2.557364 1.378639 2.298147 3.594467 4.188759 9 H 3.399064 2.162253 1.094924 2.132369 3.388437 10 H 3.985593 3.505974 2.145614 1.086686 2.182004 11 H 3.501129 3.961247 3.366869 2.180291 1.084238 12 H 2.200780 3.408728 3.788600 3.365066 2.087087 13 H 2.125250 3.412039 4.335955 4.411060 3.467991 14 H 3.207428 2.129616 2.775735 4.007558 4.657270 15 S 2.874795 3.634279 5.006915 5.653747 5.172342 16 O 3.698214 4.347453 5.803421 6.563112 6.140337 17 O 3.737752 4.389626 5.618386 6.200336 5.717277 18 H 2.083751 3.349198 4.488643 4.771815 3.975602 19 H 3.038514 2.135329 3.227363 4.515470 5.011237 6 7 8 9 10 6 C 0.000000 7 C 2.306437 0.000000 8 C 3.751330 3.499044 0.000000 9 H 3.788563 4.834071 2.368272 0.000000 10 H 3.377992 5.384135 4.427696 2.491819 0.000000 11 H 2.143973 4.419801 5.266635 4.293764 2.513601 12 H 1.094513 2.360217 4.688123 4.882714 4.257992 13 H 2.188489 1.135759 4.320484 5.331390 5.427164 14 H 4.291802 3.985246 1.041379 2.681537 4.748145 15 S 3.906230 1.668776 3.817049 5.723279 6.724085 16 O 4.852399 2.606345 4.356537 6.436793 7.643057 17 O 4.556048 2.619103 4.456958 6.291163 7.213534 18 H 2.641983 1.143493 4.198136 5.425052 5.831621 19 H 4.402305 3.688641 1.049910 3.255144 5.370151 11 12 13 14 15 11 H 0.000000 12 H 2.412175 0.000000 13 H 4.036957 1.836932 0.000000 14 H 5.694499 5.206083 4.676448 0.000000 15 S 5.996578 3.967113 2.320458 4.065573 0.000000 16 O 6.992613 4.898926 3.426150 4.743902 1.402618 17 O 6.464206 4.563053 2.780711 4.386928 1.399369 18 H 4.658832 2.447832 1.725292 4.855060 2.287709 19 H 6.094979 5.238886 4.671993 1.675451 3.689424 16 17 18 19 16 O 0.000000 17 O 2.493951 0.000000 18 H 2.687341 3.436303 0.000000 19 H 3.897559 4.468289 4.243740 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570661 -0.235281 0.424449 2 6 0 1.186641 1.006041 0.228201 3 6 0 2.626156 0.992350 -0.076086 4 6 0 3.395053 -0.118765 -0.218780 5 6 0 2.756878 -1.384615 -0.084762 6 6 0 1.420625 -1.402999 0.189496 7 6 0 -0.814134 -0.848663 0.324461 8 6 0 0.719642 2.275084 -0.040290 9 1 0 3.065010 1.987822 -0.199789 10 1 0 4.457145 -0.064584 -0.442188 11 1 0 3.326101 -2.297965 -0.216483 12 1 0 0.968290 -2.395239 0.283372 13 1 0 -0.680341 -1.805699 -0.272304 14 1 0 0.591591 2.633647 -1.009571 15 16 0 -2.256982 -0.114061 -0.079721 16 8 0 -3.038897 0.331257 0.996214 17 8 0 -2.689615 -0.251436 -1.403424 18 1 0 -0.946178 -1.314903 1.360204 19 1 0 -0.010956 2.744410 0.549853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1371017 0.5635540 0.4952015 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 329.1536370894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999084 0.033249 0.000192 0.026945 Ang= 4.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.136805653699 A.U. after 20 cycles NFock= 19 Conv=0.96D-08 -V/T= 1.0040 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 -0.012056370 0.032871906 -0.030364382 2 6 -0.019319493 -0.008895651 -0.018665981 3 6 -0.008154454 -0.002375063 0.000805138 4 6 0.001105909 -0.002725883 0.000459043 5 6 0.000642505 0.000224964 0.000824805 6 6 -0.005742083 0.002212706 0.011941891 7 6 -0.019664552 0.018085059 0.038084042 8 6 0.057202676 0.026714510 0.007976738 9 1 -0.001511677 0.000295576 0.000316749 10 1 0.000169253 0.000331430 0.000179379 11 1 -0.000325449 -0.000264898 0.000205916 12 1 0.001095773 0.000165746 -0.000114740 13 1 0.001850604 -0.004123421 -0.005239111 14 1 -0.020287826 -0.021000475 -0.009863208 15 16 0.006694807 -0.040081588 -0.007843026 16 8 0.004735768 0.002567006 0.004844034 17 8 0.003132982 0.003623084 -0.006481476 18 1 0.002156024 -0.005683244 0.001235613 19 1 0.008275602 -0.001941763 0.011698575 ------------------------------------------------------------------- Cartesian Forces: Max 0.057202676 RMS 0.014811885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067766554 RMS 0.015115559 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.12163 -0.02011 0.00457 0.01134 0.01303 Eigenvalues --- 0.01307 0.01564 0.01836 0.01974 0.02453 Eigenvalues --- 0.02690 0.03110 0.03349 0.04505 0.05492 Eigenvalues --- 0.08158 0.08660 0.08781 0.09091 0.10123 Eigenvalues --- 0.10681 0.10906 0.11094 0.11206 0.12268 Eigenvalues --- 0.15116 0.15501 0.15697 0.16322 0.16900 Eigenvalues --- 0.22614 0.23485 0.24672 0.25185 0.26274 Eigenvalues --- 0.26479 0.26552 0.27324 0.27971 0.28190 Eigenvalues --- 0.28477 0.33202 0.40865 0.44772 0.48837 Eigenvalues --- 0.52021 0.52491 0.53134 0.53783 0.60947 Eigenvalues --- 0.69621 Eigenvectors required to have negative eigenvalues: A2 A20 A3 A5 A6 1 0.45152 0.40369 -0.34122 0.23747 -0.20950 D19 D39 D21 A19 R5 1 0.19882 0.18565 0.17941 -0.15839 -0.15783 RFO step: Lambda0=8.412708893D-02 Lambda=-3.14408181D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.19109590 RMS(Int)= 0.02391734 Iteration 2 RMS(Cart)= 0.04155692 RMS(Int)= 0.00413106 Iteration 3 RMS(Cart)= 0.00102147 RMS(Int)= 0.00404196 Iteration 4 RMS(Cart)= 0.00000271 RMS(Int)= 0.00404196 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00404196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64482 -0.00510 0.00000 -0.00213 -0.00030 2.64452 R2 2.76521 -0.00293 0.00000 0.02174 0.02309 2.78830 R3 2.86834 -0.01901 0.00000 0.00385 0.00385 2.87219 R4 2.78052 0.00462 0.00000 0.03132 0.03168 2.81220 R5 2.60525 0.01922 0.00000 -0.06432 -0.06432 2.54093 R6 2.56762 0.00240 0.00000 -0.01661 -0.01796 2.54967 R7 2.06911 0.00003 0.00000 0.00076 0.00076 2.06987 R8 2.69086 0.00994 0.00000 0.01417 0.01225 2.70311 R9 2.05354 -0.00028 0.00000 -0.00086 -0.00086 2.05268 R10 2.57802 0.00382 0.00000 -0.01548 -0.01588 2.56214 R11 2.04891 0.00000 0.00000 -0.00207 -0.00207 2.04684 R12 2.06833 0.00041 0.00000 0.00216 0.00216 2.07049 R13 2.14627 -0.00030 0.00000 0.03366 0.03366 2.17993 R14 3.15353 0.02531 0.00000 -0.05734 -0.05734 3.09619 R15 2.16089 -0.00190 0.00000 -0.00732 -0.00732 2.15357 R16 1.96792 0.01402 0.00000 -0.00882 -0.00882 1.95910 R17 1.98404 0.01374 0.00000 -0.01274 -0.01274 1.97130 R18 2.65056 0.00645 0.00000 -0.01681 -0.01681 2.63375 R19 2.64442 0.00723 0.00000 -0.01099 -0.01099 2.63343 A1 2.01486 0.01053 0.00000 -0.00271 -0.00818 2.00668 A2 2.41994 -0.06777 0.00000 0.14877 0.14256 2.56249 A3 1.76897 0.05587 0.00000 -0.05932 -0.07331 1.69566 A4 2.03905 0.00325 0.00000 -0.01543 -0.01374 2.02531 A5 2.33872 -0.03884 0.00000 0.07669 0.07281 2.41153 A6 1.87517 0.03706 0.00000 -0.03257 -0.03716 1.83800 A7 2.19317 -0.01018 0.00000 0.01731 0.01842 2.21159 A8 1.99000 0.00660 0.00000 -0.01457 -0.01510 1.97490 A9 2.09995 0.00360 0.00000 -0.00275 -0.00332 2.09663 A10 2.05270 0.00427 0.00000 -0.00450 -0.00592 2.04678 A11 2.13401 -0.00187 0.00000 0.00748 0.00812 2.14213 A12 2.09637 -0.00241 0.00000 -0.00273 -0.00209 2.09428 A13 2.05996 0.00339 0.00000 -0.00716 -0.00756 2.05239 A14 2.09687 -0.00216 0.00000 -0.00080 -0.00071 2.09616 A15 2.12622 -0.00127 0.00000 0.00834 0.00841 2.13463 A16 2.20244 -0.01159 0.00000 0.01675 0.01985 2.22229 A17 2.05965 0.00460 0.00000 -0.00753 -0.00929 2.05036 A18 2.02001 0.00703 0.00000 -0.00827 -0.00980 2.01021 A19 1.84176 0.02136 0.00000 -0.08106 -0.07746 1.76430 A20 2.24834 -0.05543 0.00000 0.11500 0.11012 2.35846 A21 1.78283 0.01699 0.00000 0.01497 0.00490 1.78773 A22 1.92359 0.01473 0.00000 -0.07477 -0.07053 1.85307 A23 1.71727 0.00006 0.00000 -0.04906 -0.04829 1.66898 A24 1.87447 0.01502 0.00000 0.04500 0.03597 1.91044 A25 2.14107 0.00650 0.00000 0.01129 0.00883 2.14991 A26 2.13854 -0.00126 0.00000 -0.00841 -0.01089 2.12765 A27 1.85844 0.00556 0.00000 -0.08009 -0.08324 1.77520 A28 2.02191 -0.00077 0.00000 0.02984 0.02762 2.04953 A29 2.04115 -0.00018 0.00000 -0.00230 -0.00451 2.03664 A30 2.19498 -0.00027 0.00000 -0.00188 -0.00411 2.19086 D1 -0.08639 -0.00245 0.00000 0.03501 0.03267 -0.05372 D2 2.75494 0.01215 0.00000 0.16605 0.16897 2.92391 D3 -2.71371 -0.02049 0.00000 -0.20134 -0.21000 -2.92371 D4 0.12761 -0.00588 0.00000 -0.07031 -0.07370 0.05391 D5 0.10318 0.00484 0.00000 -0.05750 -0.05215 0.05102 D6 -3.09069 0.00625 0.00000 -0.03494 -0.02843 -3.11912 D7 2.90693 -0.01494 0.00000 0.15305 0.13717 3.04410 D8 -0.28694 -0.01353 0.00000 0.17560 0.16090 -0.12604 D9 2.29328 0.00119 0.00000 -0.07382 -0.07240 2.22088 D10 -0.03047 0.00974 0.00000 0.03428 0.03811 0.00764 D11 -2.20267 0.01290 0.00000 -0.14443 -0.14284 -2.34551 D12 -0.37813 -0.01188 0.00000 -0.29183 -0.29497 -0.67309 D13 -2.70187 -0.00333 0.00000 -0.18373 -0.18446 -2.88633 D14 1.40911 -0.00017 0.00000 -0.36244 -0.36541 1.04370 D15 0.03418 -0.00178 0.00000 0.00143 -0.00060 0.03358 D16 -3.12010 0.00015 0.00000 0.00032 -0.00069 -3.12079 D17 -2.88251 -0.00132 0.00000 -0.11468 -0.11240 -2.99491 D18 0.24640 0.00060 0.00000 -0.11579 -0.11249 0.13391 D19 -1.58197 -0.02686 0.00000 0.20437 0.20099 -1.38098 D20 0.93092 -0.00378 0.00000 0.02600 0.02426 0.95518 D21 1.27932 -0.01616 0.00000 0.32691 0.32865 1.60797 D22 -2.49098 0.00692 0.00000 0.14853 0.15192 -2.33906 D23 0.01840 0.00237 0.00000 -0.02010 -0.01693 0.00148 D24 -3.13919 0.00139 0.00000 -0.00164 -0.00049 -3.13969 D25 -3.10976 0.00032 0.00000 -0.01886 -0.01677 -3.12653 D26 0.01583 -0.00066 0.00000 -0.00040 -0.00034 0.01549 D27 -0.01009 0.00063 0.00000 -0.00042 -0.00024 -0.01034 D28 3.11361 -0.00211 0.00000 0.02378 0.02067 3.13429 D29 -3.13604 0.00158 0.00000 -0.01856 -0.01630 3.13084 D30 -0.01234 -0.00116 0.00000 0.00563 0.00461 -0.00772 D31 -0.05257 -0.00395 0.00000 0.04054 0.03589 -0.01668 D32 3.14026 -0.00529 0.00000 0.01844 0.01264 -3.13029 D33 3.10722 -0.00116 0.00000 0.01603 0.01458 3.12180 D34 0.01687 -0.00250 0.00000 -0.00608 -0.00867 0.00820 D35 -1.65142 -0.00374 0.00000 0.04150 0.03929 -1.61213 D36 1.71520 0.00165 0.00000 -0.07102 -0.07340 1.64180 D37 2.33702 0.00474 0.00000 0.15041 0.15048 2.48751 D38 -0.57955 0.01013 0.00000 0.03789 0.03780 -0.54175 D39 0.48413 -0.00882 0.00000 0.21788 0.22026 0.70439 D40 -2.43244 -0.00343 0.00000 0.10536 0.10758 -2.32486 Item Value Threshold Converged? Maximum Force 0.067767 0.000450 NO RMS Force 0.015116 0.000300 NO Maximum Displacement 0.662921 0.001800 NO RMS Displacement 0.196959 0.001200 NO Predicted change in Energy= 2.488236D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440890 0.170124 0.199696 2 6 0 -0.871765 -1.161242 0.213522 3 6 0 -2.339428 -1.374271 0.090314 4 6 0 -3.282182 -0.422172 -0.068219 5 6 0 -2.838300 0.936358 -0.127196 6 6 0 -1.507797 1.168080 -0.007457 7 6 0 0.736095 1.125155 0.086942 8 6 0 -0.329163 -2.390487 0.163538 9 1 0 -2.625860 -2.430834 0.127310 10 1 0 -4.340774 -0.651574 -0.149808 11 1 0 -3.555627 1.736928 -0.260345 12 1 0 -1.212906 2.222559 -0.047068 13 1 0 0.375920 1.822229 -0.758686 14 1 0 -0.007539 -2.833333 -0.716927 15 16 0 2.352845 0.956393 -0.118240 16 8 0 3.143054 0.899427 1.028401 17 8 0 2.827938 1.021581 -1.426682 18 1 0 0.535608 1.862432 0.932494 19 1 0 0.408109 -2.695450 0.835569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399422 0.000000 3 C 2.449810 1.488153 0.000000 4 C 2.914711 2.536871 1.349226 0.000000 5 C 2.538020 2.895389 2.373855 1.430424 0.000000 6 C 1.475506 2.424688 2.676698 2.383492 1.355828 7 C 1.519898 2.798008 3.963077 4.308694 3.585777 8 C 2.563303 1.344603 2.253713 3.556445 4.177103 9 H 3.397693 2.167059 1.095326 2.122196 3.383473 10 H 4.000805 3.525024 2.141339 1.086232 2.186200 11 H 3.516831 3.978324 3.358818 2.184810 1.083144 12 H 2.206670 3.410923 3.771619 3.358118 2.074280 13 H 2.077288 3.376834 4.279197 4.346930 3.393340 14 H 3.169975 2.099644 2.866742 4.117986 4.750953 15 S 2.919633 3.872022 5.243369 5.801420 5.191191 16 O 3.750105 4.585756 6.008937 6.650779 6.092073 17 O 3.749042 4.598128 5.894324 6.423660 5.813963 18 H 2.086731 3.411777 4.410368 4.560303 3.655654 19 H 3.055593 2.092561 3.138452 4.427513 4.965492 6 7 8 9 10 6 C 0.000000 7 C 2.246287 0.000000 8 C 3.752575 3.674286 0.000000 9 H 3.770996 4.893815 2.297337 0.000000 10 H 3.370039 5.383996 4.383495 2.486663 0.000000 11 H 2.140362 4.348995 5.255978 4.287772 2.516668 12 H 1.095654 2.240728 4.701655 4.866304 4.249089 13 H 2.130880 1.153570 4.369739 5.280551 5.360750 14 H 4.331907 4.107167 1.036712 2.780350 4.884529 15 S 3.868028 1.638432 4.298159 6.026699 6.884119 16 O 4.772378 2.594369 4.860846 6.721828 7.733141 17 O 4.564456 2.584103 4.913074 6.639125 7.471297 18 H 2.353962 1.139619 4.407544 5.392155 5.592022 19 H 4.394115 3.907050 1.043167 3.126758 5.263106 11 12 13 14 15 11 H 0.000000 12 H 2.402013 0.000000 13 H 3.963923 1.786347 0.000000 14 H 5.803851 5.240579 4.671514 0.000000 15 S 5.961499 3.784551 2.251238 4.504648 0.000000 16 O 6.872743 4.677788 3.420858 5.187090 1.393722 17 O 6.528550 4.435550 2.664516 4.837772 1.393551 18 H 4.263428 2.036305 1.699178 5.006576 2.286329 19 H 6.046338 5.252957 4.790836 1.613077 4.245905 16 17 18 19 16 O 0.000000 17 O 2.478236 0.000000 18 H 2.781250 3.395220 0.000000 19 H 4.521090 4.978923 4.560695 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544215 -0.101998 0.217909 2 6 0 1.333670 1.047489 0.100340 3 6 0 2.798291 0.822886 -0.037636 4 6 0 3.429688 -0.368034 -0.096428 5 6 0 2.618984 -1.544130 -0.021121 6 6 0 1.280538 -1.376567 0.115824 7 6 0 -0.856923 -0.690588 0.196434 8 6 0 1.159165 2.369216 -0.074428 9 1 0 3.372202 1.753364 -0.105268 10 1 0 4.507651 -0.457057 -0.196277 11 1 0 3.077603 -2.524135 -0.070707 12 1 0 0.699039 -2.302914 0.180611 13 1 0 -0.729037 -1.539736 -0.573838 14 1 0 0.954207 2.797485 -0.996030 15 16 0 -2.364761 -0.091321 -0.031088 16 8 0 -3.078413 0.298158 1.100931 17 8 0 -2.870815 -0.145778 -1.328365 18 1 0 -0.852122 -1.368831 1.112237 19 1 0 0.554681 2.934279 0.560789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1274746 0.5348279 0.4686867 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 327.5271010849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999620 -0.004325 -0.002963 0.027060 Ang= -3.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.182654696545 A.U. after 21 cycles NFock= 20 Conv=0.57D-08 -V/T= 1.0053 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 -0.027445186 0.032715332 -0.009439193 2 6 -0.041385297 0.031122803 -0.010324714 3 6 -0.002141601 -0.003486359 -0.003479864 4 6 -0.003721974 0.006112100 -0.000876374 5 6 -0.005441997 -0.005269268 0.000666821 6 6 -0.003637058 0.000456093 0.006128622 7 6 -0.014746757 0.021165919 0.009906065 8 6 0.079116913 -0.011961898 0.006184454 9 1 -0.001087190 -0.000780372 0.000516425 10 1 0.000258634 0.000469011 0.000235429 11 1 -0.000480287 -0.000160622 -0.000023331 12 1 -0.001816657 0.001702472 -0.000482611 13 1 0.002253726 -0.004141220 -0.005956201 14 1 -0.020543949 -0.021460301 -0.017869954 15 16 0.012384612 -0.042190415 -0.001343026 16 8 0.006765201 0.003379492 0.007412373 17 8 0.005238449 0.004172626 -0.008284465 18 1 0.005071480 -0.007094864 0.009268163 19 1 0.011358937 -0.004750528 0.017761382 ------------------------------------------------------------------- Cartesian Forces: Max 0.079116913 RMS 0.016834196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092659998 RMS 0.019323144 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08019 -0.00006 0.00441 0.01179 0.01256 Eigenvalues --- 0.01403 0.01792 0.01833 0.02200 0.02475 Eigenvalues --- 0.02692 0.03108 0.03347 0.04366 0.05312 Eigenvalues --- 0.08301 0.08554 0.08600 0.09090 0.10568 Eigenvalues --- 0.10836 0.10910 0.11109 0.11372 0.12416 Eigenvalues --- 0.15422 0.15563 0.15697 0.16524 0.17245 Eigenvalues --- 0.22507 0.23365 0.24787 0.25148 0.26284 Eigenvalues --- 0.26482 0.26550 0.27374 0.28027 0.28194 Eigenvalues --- 0.28486 0.33164 0.41560 0.44867 0.48837 Eigenvalues --- 0.52094 0.52536 0.53217 0.53979 0.61306 Eigenvalues --- 0.69890 Eigenvectors required to have negative eigenvalues: A2 A20 D22 A3 D12 1 -0.35569 -0.32878 0.30221 0.29441 -0.27238 D14 D3 D13 D20 D38 1 -0.23697 -0.19524 -0.18741 0.18503 0.18242 RFO step: Lambda0=8.704992862D-02 Lambda=-1.04257366D-01. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11216057 RMS(Int)= 0.04796100 Iteration 2 RMS(Cart)= 0.06115394 RMS(Int)= 0.00434340 Iteration 3 RMS(Cart)= 0.00456841 RMS(Int)= 0.00127786 Iteration 4 RMS(Cart)= 0.00003733 RMS(Int)= 0.00127741 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64452 -0.00842 0.00000 0.01861 0.01953 2.66405 R2 2.78830 0.00281 0.00000 0.02506 0.02577 2.81407 R3 2.87219 -0.00320 0.00000 -0.00963 -0.00963 2.86256 R4 2.81220 0.00375 0.00000 0.03868 0.03879 2.85099 R5 2.54093 0.06289 0.00000 0.00560 0.00560 2.54654 R6 2.54967 0.00974 0.00000 -0.01899 -0.01972 2.52995 R7 2.06987 0.00105 0.00000 0.00078 0.00078 2.07065 R8 2.70311 0.00603 0.00000 0.02376 0.02282 2.72593 R9 2.05268 -0.00037 0.00000 -0.00223 -0.00223 2.05045 R10 2.56214 0.00966 0.00000 -0.01363 -0.01376 2.54839 R11 2.04684 0.00020 0.00000 -0.00246 -0.00246 2.04438 R12 2.07049 0.00117 0.00000 0.00625 0.00625 2.07673 R13 2.17993 0.00116 0.00000 -0.00730 -0.00730 2.17263 R14 3.09619 0.02791 0.00000 0.05182 0.05182 3.14801 R15 2.15357 0.00139 0.00000 0.01496 0.01496 2.16853 R16 1.95910 0.01797 0.00000 0.03008 0.03008 1.98918 R17 1.97130 0.02086 0.00000 0.04923 0.04923 2.02053 R18 2.63375 0.00980 0.00000 0.00115 0.00115 2.63490 R19 2.63343 0.00976 0.00000 -0.00402 -0.00402 2.62941 A1 2.00668 0.01168 0.00000 -0.02251 -0.02533 1.98135 A2 2.56249 -0.09266 0.00000 -0.02159 -0.02711 2.53539 A3 1.69566 0.07962 0.00000 0.01113 0.00374 1.69940 A4 2.02531 0.00378 0.00000 0.00122 0.00203 2.02734 A5 2.41153 -0.04643 0.00000 -0.00346 -0.00582 2.40571 A6 1.83800 0.04300 0.00000 -0.00924 -0.01163 1.82637 A7 2.21159 -0.00982 0.00000 0.00549 0.00587 2.21746 A8 1.97490 0.00574 0.00000 -0.00552 -0.00571 1.96919 A9 2.09663 0.00410 0.00000 0.00000 -0.00020 2.09644 A10 2.04678 0.00393 0.00000 -0.00413 -0.00489 2.04189 A11 2.14213 -0.00157 0.00000 0.00928 0.00966 2.15179 A12 2.09428 -0.00236 0.00000 -0.00515 -0.00477 2.08951 A13 2.05239 0.00429 0.00000 -0.00170 -0.00183 2.05057 A14 2.09616 -0.00261 0.00000 -0.00532 -0.00526 2.09090 A15 2.13463 -0.00167 0.00000 0.00703 0.00709 2.14172 A16 2.22229 -0.01399 0.00000 0.01927 0.02071 2.24301 A17 2.05036 0.00924 0.00000 -0.01251 -0.01348 2.03689 A18 2.01021 0.00477 0.00000 -0.00751 -0.00843 2.00179 A19 1.76430 0.02078 0.00000 0.03502 0.03333 1.79763 A20 2.35846 -0.06069 0.00000 0.03195 0.03025 2.38871 A21 1.78773 0.02240 0.00000 -0.03834 -0.03879 1.74894 A22 1.85307 0.01556 0.00000 0.00745 0.00554 1.85861 A23 1.66898 0.00291 0.00000 0.03527 0.03606 1.70505 A24 1.91044 0.01752 0.00000 -0.05698 -0.05730 1.85314 A25 2.14991 0.00998 0.00000 0.09279 0.09226 2.24217 A26 2.12765 -0.00144 0.00000 0.01722 0.01668 2.14433 A27 1.77520 0.00631 0.00000 -0.07780 -0.07846 1.69675 A28 2.04953 0.00018 0.00000 -0.00763 -0.00942 2.04011 A29 2.03664 0.00165 0.00000 0.02446 0.02267 2.05931 A30 2.19086 -0.00247 0.00000 -0.00535 -0.00713 2.18373 D1 -0.05372 -0.00216 0.00000 -0.04642 -0.04586 -0.09958 D2 2.92391 0.00631 0.00000 -0.15931 -0.15857 2.76534 D3 -2.92371 -0.01212 0.00000 0.19261 0.19128 -2.73244 D4 0.05391 -0.00365 0.00000 0.07972 0.07857 0.13248 D5 0.05102 0.00456 0.00000 0.04873 0.04896 0.09999 D6 -3.11912 0.00546 0.00000 0.01459 0.01493 -3.10419 D7 3.04410 -0.01279 0.00000 -0.08485 -0.08613 2.95797 D8 -0.12604 -0.01189 0.00000 -0.11898 -0.12016 -0.24621 D9 2.22088 -0.00114 0.00000 0.12629 0.12722 2.34810 D10 0.00764 0.00327 0.00000 0.03248 0.03225 0.03989 D11 -2.34551 0.01230 0.00000 0.16329 0.16335 -2.18215 D12 -0.67309 -0.00903 0.00000 0.34629 0.34672 -0.32638 D13 -2.88633 -0.00462 0.00000 0.25249 0.25175 -2.63458 D14 1.04370 0.00441 0.00000 0.38329 0.38286 1.42656 D15 0.03358 -0.00157 0.00000 0.02817 0.02828 0.06186 D16 -3.12079 -0.00003 0.00000 0.02538 0.02552 -3.09527 D17 -2.99491 -0.00016 0.00000 0.10583 0.10584 -2.88907 D18 0.13391 0.00138 0.00000 0.10304 0.10308 0.23698 D19 -1.38098 -0.02574 0.00000 -0.35230 -0.35292 -1.73390 D20 0.95518 -0.00096 0.00000 -0.33667 -0.33698 0.61820 D21 1.60797 -0.01939 0.00000 -0.45679 -0.45649 1.15148 D22 -2.33906 0.00540 0.00000 -0.44116 -0.44054 -2.77960 D23 0.00148 0.00234 0.00000 0.00055 0.00080 0.00227 D24 -3.13969 0.00123 0.00000 -0.00202 -0.00204 3.14146 D25 -3.12653 0.00070 0.00000 0.00355 0.00377 -3.12276 D26 0.01549 -0.00041 0.00000 0.00099 0.00093 0.01642 D27 -0.01034 0.00040 0.00000 -0.00470 -0.00484 -0.01518 D28 3.13429 -0.00214 0.00000 -0.00690 -0.00733 3.12696 D29 3.13084 0.00147 0.00000 -0.00221 -0.00211 3.12873 D30 -0.00772 -0.00106 0.00000 -0.00441 -0.00459 -0.01231 D31 -0.01668 -0.00369 0.00000 -0.02135 -0.02196 -0.03864 D32 -3.13029 -0.00464 0.00000 0.01219 0.01158 -3.11870 D33 3.12180 -0.00109 0.00000 -0.01912 -0.01942 3.10238 D34 0.00820 -0.00205 0.00000 0.01442 0.01412 0.02232 D35 -1.61213 -0.00103 0.00000 0.04683 0.04673 -1.56540 D36 1.64180 0.00495 0.00000 -0.05717 -0.05728 1.58452 D37 2.48751 0.00429 0.00000 -0.05971 -0.05993 2.42758 D38 -0.54175 0.01027 0.00000 -0.16372 -0.16394 -0.70569 D39 0.70439 -0.01210 0.00000 -0.08128 -0.08094 0.62345 D40 -2.32486 -0.00613 0.00000 -0.18529 -0.18496 -2.50982 Item Value Threshold Converged? Maximum Force 0.092660 0.000450 NO RMS Force 0.019323 0.000300 NO Maximum Displacement 0.525224 0.001800 NO RMS Displacement 0.167465 0.001200 NO Predicted change in Energy=-2.384747D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451197 0.205444 0.367816 2 6 0 -0.878638 -1.137923 0.359442 3 6 0 -2.348622 -1.366598 0.108516 4 6 0 -3.273102 -0.439365 -0.170647 5 6 0 -2.825510 0.929948 -0.244497 6 6 0 -1.519673 1.171485 -0.009905 7 6 0 0.728173 1.137752 0.182033 8 6 0 -0.323132 -2.362351 0.269272 9 1 0 -2.629003 -2.424628 0.159530 10 1 0 -4.318790 -0.673432 -0.341182 11 1 0 -3.531965 1.714513 -0.480625 12 1 0 -1.233377 2.231506 -0.055752 13 1 0 0.296332 1.972055 -0.480749 14 1 0 -0.245293 -2.985476 -0.575525 15 16 0 2.337433 0.996121 -0.224527 16 8 0 3.238060 0.805750 0.822750 17 8 0 2.681450 1.085840 -1.569762 18 1 0 0.699119 1.703739 1.179860 19 1 0 0.625072 -2.602475 0.701109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409755 0.000000 3 C 2.477655 1.508678 0.000000 4 C 2.944295 2.549988 1.338790 0.000000 5 C 2.556794 2.903643 2.371953 1.442501 0.000000 6 C 1.489144 2.425017 2.672647 2.386459 1.348549 7 C 1.514803 2.791418 3.967851 4.315308 3.585216 8 C 2.572874 1.347569 2.262737 3.548765 4.167144 9 H 3.421038 2.181594 1.095739 2.113091 3.384529 10 H 4.029067 3.541366 2.136416 1.085050 2.193185 11 H 3.533875 3.985254 3.352705 2.191412 1.081840 12 H 2.212723 3.413397 3.770558 3.362623 2.065083 13 H 2.097565 3.429058 4.299955 4.318793 3.299651 14 H 3.333805 2.165350 2.740925 3.976712 4.700813 15 S 2.958462 3.903623 5.258561 5.791513 5.163405 16 O 3.765362 4.575994 6.036575 6.703162 6.158029 17 O 3.787187 4.619651 5.842319 6.304004 5.666325 18 H 2.056096 3.352230 4.456846 4.711190 3.879505 19 H 3.025532 2.126685 3.274356 4.542550 5.027792 6 7 8 9 10 6 C 0.000000 7 C 2.256278 0.000000 8 C 3.741343 3.655622 0.000000 9 H 3.767141 4.895068 2.309321 0.000000 10 H 3.368757 5.387576 4.380684 2.484508 0.000000 11 H 2.136768 4.349775 5.242116 4.284580 2.518098 12 H 1.098960 2.258432 4.694434 4.865563 4.247342 13 H 2.039726 1.149707 4.442222 5.319621 5.321413 14 H 4.384552 4.303782 1.052628 2.556742 4.689759 15 S 3.867050 1.665853 4.312977 6.042723 6.863404 16 O 4.843872 2.611566 4.798467 6.730352 7.787728 17 O 4.482179 2.624266 4.929460 6.596571 7.321736 18 H 2.573300 1.147538 4.290368 5.400082 5.757077 19 H 4.398663 3.777482 1.069220 3.303625 5.408267 11 12 13 14 15 11 H 0.000000 12 H 2.394015 0.000000 13 H 3.836950 1.608710 0.000000 14 H 5.735949 5.335108 4.987931 0.000000 15 S 5.918742 3.782241 2.276881 4.758864 0.000000 16 O 6.953982 4.774756 3.422446 5.335009 1.394331 17 O 6.339399 4.350937 2.767691 5.111746 1.391422 18 H 4.545262 2.353681 1.729697 5.095295 2.270924 19 H 6.108505 5.233932 4.736156 1.591860 4.091317 16 17 18 19 16 O 0.000000 17 O 2.472322 0.000000 18 H 2.716639 3.445556 0.000000 19 H 4.296336 4.794706 4.333378 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549675 -0.084508 0.414107 2 6 0 1.342297 1.058976 0.186941 3 6 0 2.805201 0.810732 -0.085811 4 6 0 3.414522 -0.375921 -0.199572 5 6 0 2.591932 -1.551333 -0.049365 6 6 0 1.281882 -1.365171 0.210817 7 6 0 -0.853243 -0.654544 0.375267 8 6 0 1.156507 2.360318 -0.109594 9 1 0 3.377873 1.736833 -0.208397 10 1 0 4.475881 -0.483837 -0.397573 11 1 0 3.034941 -2.533548 -0.146189 12 1 0 0.703183 -2.290615 0.338777 13 1 0 -0.704316 -1.673286 -0.136409 14 1 0 1.226425 2.834847 -1.046589 15 16 0 -2.369831 -0.122530 -0.062898 16 8 0 -3.136288 0.485441 0.930618 17 8 0 -2.778229 -0.324764 -1.377572 18 1 0 -0.947484 -1.036428 1.453287 19 1 0 0.334288 2.929826 0.268360 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0936118 0.5364306 0.4692763 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 326.9735983878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999559 0.029424 0.003865 0.000478 Ang= 3.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.166412417437 A.U. after 20 cycles NFock= 19 Conv=0.62D-08 -V/T= 1.0049 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 -0.020036194 0.039078749 -0.028227361 2 6 -0.036564846 0.002438142 -0.020627096 3 6 0.006817960 -0.010048014 0.003428656 4 6 -0.004368311 0.011590291 -0.002074776 5 6 -0.008536721 -0.008785572 0.000357910 6 6 0.000351575 -0.000520401 0.010942884 7 6 -0.026338041 0.012855370 0.043763791 8 6 0.078264078 0.004623486 -0.000224271 9 1 -0.001365755 0.000296157 0.000590636 10 1 -0.000144440 0.000434655 -0.000070616 11 1 -0.000934309 0.000045976 0.000015358 12 1 0.000063871 0.001572966 -0.000714560 13 1 0.005294867 -0.002004533 -0.005342708 14 1 -0.030806957 -0.017095597 -0.002325874 15 16 0.011604681 -0.035834538 -0.011082044 16 8 0.010025147 0.001153673 0.013357162 17 8 0.003637828 0.004144676 -0.015675818 18 1 0.005702619 -0.007238998 0.001726729 19 1 0.007332949 0.003293514 0.012181997 ------------------------------------------------------------------- Cartesian Forces: Max 0.078264078 RMS 0.017629018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078828550 RMS 0.017264904 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03140 -0.00313 0.00077 0.01105 0.01201 Eigenvalues --- 0.01359 0.01496 0.01825 0.01987 0.02452 Eigenvalues --- 0.02691 0.03108 0.03347 0.04380 0.05374 Eigenvalues --- 0.08105 0.08445 0.08613 0.09081 0.09998 Eigenvalues --- 0.10708 0.10909 0.11098 0.11231 0.12142 Eigenvalues --- 0.15247 0.15507 0.15697 0.16414 0.16949 Eigenvalues --- 0.22242 0.23357 0.24703 0.25144 0.26276 Eigenvalues --- 0.26480 0.26550 0.27346 0.27984 0.28190 Eigenvalues --- 0.28460 0.33138 0.41492 0.44778 0.48837 Eigenvalues --- 0.52064 0.52554 0.53177 0.53947 0.61125 Eigenvalues --- 0.69897 Eigenvectors required to have negative eigenvalues: A20 A2 A3 D19 A6 1 0.40848 0.38341 -0.30498 0.23546 -0.20833 A5 D12 D3 D38 D2 1 0.20087 0.19018 0.18648 -0.17744 -0.17054 RFO step: Lambda0=1.287942160D-01 Lambda=-4.92617296D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.16887688 RMS(Int)= 0.01298926 Iteration 2 RMS(Cart)= 0.02166467 RMS(Int)= 0.00272166 Iteration 3 RMS(Cart)= 0.00028150 RMS(Int)= 0.00271113 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00271113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66405 -0.00450 0.00000 0.04551 0.04522 2.70927 R2 2.81407 -0.00174 0.00000 0.03041 0.03015 2.84423 R3 2.86256 -0.01212 0.00000 0.00616 0.00616 2.86872 R4 2.85099 -0.00314 0.00000 0.03291 0.03270 2.88369 R5 2.54654 0.03028 0.00000 -0.03570 -0.03570 2.51084 R6 2.52995 0.01279 0.00000 -0.00196 -0.00177 2.52817 R7 2.07065 0.00009 0.00000 0.00004 0.00004 2.07069 R8 2.72593 0.00275 0.00000 -0.00146 -0.00101 2.72492 R9 2.05045 0.00006 0.00000 -0.00275 -0.00275 2.04769 R10 2.54839 0.01235 0.00000 0.00203 0.00220 2.55059 R11 2.04438 0.00064 0.00000 -0.00136 -0.00136 2.04302 R12 2.07673 0.00156 0.00000 0.01154 0.01154 2.08827 R13 2.17263 -0.00036 0.00000 0.01017 0.01017 2.18280 R14 3.14801 0.03028 0.00000 0.00580 0.00580 3.15380 R15 2.16853 -0.00221 0.00000 0.01805 0.01805 2.18658 R16 1.98918 0.00971 0.00000 0.00774 0.00774 1.99692 R17 2.02053 0.01068 0.00000 0.00921 0.00921 2.02974 R18 2.63490 0.01635 0.00000 0.00053 0.00053 2.63544 R19 2.62941 0.01632 0.00000 -0.00083 -0.00083 2.62857 A1 1.98135 0.00713 0.00000 -0.06418 -0.06267 1.91868 A2 2.53539 -0.07883 0.00000 0.08204 0.07282 2.60820 A3 1.69940 0.06787 0.00000 -0.06547 -0.06255 1.63686 A4 2.02734 0.00766 0.00000 0.01209 0.01076 2.03810 A5 2.40571 -0.04430 0.00000 0.04763 0.04629 2.45200 A6 1.82637 0.03789 0.00000 -0.07695 -0.07731 1.74906 A7 2.21746 -0.01104 0.00000 0.01829 0.01744 2.23490 A8 1.96919 0.00683 0.00000 -0.00483 -0.00465 1.96453 A9 2.09644 0.00424 0.00000 -0.01388 -0.01365 2.08279 A10 2.04189 0.00351 0.00000 -0.01904 -0.01907 2.02282 A11 2.15179 -0.00128 0.00000 0.00867 0.00864 2.16043 A12 2.08951 -0.00223 0.00000 0.01034 0.01033 2.09984 A13 2.05057 0.00429 0.00000 -0.00375 -0.00394 2.04663 A14 2.09090 -0.00281 0.00000 0.00448 0.00454 2.09544 A15 2.14172 -0.00148 0.00000 -0.00073 -0.00064 2.14108 A16 2.24301 -0.01198 0.00000 0.04983 0.04860 2.29161 A17 2.03689 0.00623 0.00000 -0.00801 -0.00738 2.02950 A18 2.00179 0.00581 0.00000 -0.04317 -0.04287 1.95891 A19 1.79763 0.02592 0.00000 0.00990 0.00635 1.80398 A20 2.38871 -0.05950 0.00000 0.15728 0.15647 2.54518 A21 1.74894 0.02038 0.00000 -0.06835 -0.06390 1.68504 A22 1.85861 0.01316 0.00000 -0.07370 -0.07931 1.77930 A23 1.70505 0.00146 0.00000 0.00203 -0.00040 1.70464 A24 1.85314 0.01489 0.00000 -0.06857 -0.06523 1.78791 A25 2.24217 0.00296 0.00000 0.04167 0.04165 2.28382 A26 2.14433 -0.00474 0.00000 0.01503 0.01501 2.15934 A27 1.69675 0.01340 0.00000 -0.09254 -0.09256 1.60419 A28 2.04011 -0.00145 0.00000 0.00104 -0.00556 2.03455 A29 2.05931 -0.00030 0.00000 0.01754 0.01094 2.07025 A30 2.18373 0.00171 0.00000 -0.01694 -0.02369 2.16004 D1 -0.09958 -0.00395 0.00000 -0.07125 -0.06797 -0.16755 D2 2.76534 0.01108 0.00000 -0.18297 -0.18354 2.58180 D3 -2.73244 -0.02081 0.00000 0.13856 0.14266 -2.58977 D4 0.13248 -0.00578 0.00000 0.02684 0.02709 0.15957 D5 0.09999 0.00708 0.00000 0.06240 0.05843 0.15841 D6 -3.10419 0.00863 0.00000 0.03273 0.02774 -3.07645 D7 2.95797 -0.01981 0.00000 -0.01029 -0.00037 2.95760 D8 -0.24621 -0.01826 0.00000 -0.03996 -0.03106 -0.27727 D9 2.34810 0.00125 0.00000 0.06738 0.06799 2.41609 D10 0.03989 0.00908 0.00000 -0.00717 -0.01089 0.02900 D11 -2.18215 0.01408 0.00000 0.05343 0.05193 -2.13023 D12 -0.32638 -0.01113 0.00000 0.26693 0.27062 -0.05575 D13 -2.63458 -0.00330 0.00000 0.19239 0.19174 -2.44284 D14 1.42656 0.00170 0.00000 0.25299 0.25456 1.68112 D15 0.06186 -0.00173 0.00000 0.05334 0.05503 0.11688 D16 -3.09527 0.00040 0.00000 0.02166 0.02254 -3.07274 D17 -2.88907 -0.00059 0.00000 0.11524 0.11407 -2.77500 D18 0.23698 0.00154 0.00000 0.08355 0.08158 0.31857 D19 -1.73390 -0.02924 0.00000 0.01281 0.01365 -1.72025 D20 0.61820 -0.00408 0.00000 -0.08661 -0.08576 0.53245 D21 1.15148 -0.01698 0.00000 -0.08343 -0.08428 1.06720 D22 -2.77960 0.00817 0.00000 -0.18284 -0.18368 -2.96328 D23 0.00227 0.00336 0.00000 0.00004 -0.00158 0.00069 D24 3.14146 0.00151 0.00000 -0.01363 -0.01435 3.12711 D25 -3.12276 0.00109 0.00000 0.03370 0.03274 -3.09002 D26 0.01642 -0.00076 0.00000 0.02004 0.01998 0.03639 D27 -0.01518 0.00052 0.00000 -0.02049 -0.02089 -0.03607 D28 3.12696 -0.00331 0.00000 -0.01374 -0.01243 3.11453 D29 3.12873 0.00230 0.00000 -0.00734 -0.00860 3.12013 D30 -0.01231 -0.00153 0.00000 -0.00059 -0.00014 -0.01245 D31 -0.03864 -0.00569 0.00000 -0.01430 -0.01201 -0.05066 D32 -3.11870 -0.00725 0.00000 0.01389 0.01680 -3.10191 D33 3.10238 -0.00175 0.00000 -0.02126 -0.02071 3.08167 D34 0.02232 -0.00330 0.00000 0.00693 0.00809 0.03042 D35 -1.56540 -0.00248 0.00000 0.11052 0.10981 -1.45559 D36 1.58452 0.00252 0.00000 -0.09545 -0.09533 1.48919 D37 2.42758 0.00326 0.00000 0.00571 0.00775 2.43533 D38 -0.70569 0.00827 0.00000 -0.20026 -0.19739 -0.90308 D39 0.62345 -0.00876 0.00000 0.05622 0.05364 0.67708 D40 -2.50982 -0.00375 0.00000 -0.14975 -0.15150 -2.66133 Item Value Threshold Converged? Maximum Force 0.078829 0.000450 NO RMS Force 0.017265 0.000300 NO Maximum Displacement 0.628505 0.001800 NO RMS Displacement 0.174422 0.001200 NO Predicted change in Energy= 3.900494D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384931 0.143033 0.483108 2 6 0 -0.890587 -1.198506 0.477429 3 6 0 -2.376666 -1.371738 0.177122 4 6 0 -3.255205 -0.437643 -0.204301 5 6 0 -2.731159 0.897800 -0.350012 6 6 0 -1.428934 1.087136 -0.049860 7 6 0 0.759375 1.109732 0.236994 8 6 0 -0.472601 -2.450920 0.328654 9 1 0 -2.703135 -2.414598 0.258098 10 1 0 -4.298878 -0.641354 -0.412682 11 1 0 -3.376774 1.699925 -0.679548 12 1 0 -1.125796 2.144916 -0.151710 13 1 0 0.244267 2.008545 -0.273919 14 1 0 -0.492056 -3.090869 -0.512035 15 16 0 2.338156 1.278332 -0.277129 16 8 0 3.332268 1.026199 0.667919 17 8 0 2.583938 1.418430 -1.639037 18 1 0 0.798715 1.543249 1.309082 19 1 0 0.507337 -2.789766 0.608984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433683 0.000000 3 C 2.520946 1.525983 0.000000 4 C 3.008021 2.575866 1.337851 0.000000 5 C 2.601644 2.909787 2.356764 1.441965 0.000000 6 C 1.505101 2.406659 2.644953 2.384129 1.349715 7 C 1.518062 2.847481 3.999504 4.325039 3.545888 8 C 2.600026 1.328679 2.193870 3.475660 4.095803 9 H 3.459216 2.193698 1.095763 2.104030 3.367872 10 H 4.091049 3.566393 2.139211 1.083593 2.197876 11 H 3.567465 3.990066 3.342037 2.193135 1.081119 12 H 2.226974 3.410222 3.746954 3.347651 2.042503 13 H 2.109293 3.483905 4.301051 4.270244 3.176902 14 H 3.385248 2.172304 2.642368 3.843084 4.577042 15 S 3.046648 4.138703 5.427592 5.851116 5.084100 16 O 3.825141 4.776830 6.211515 6.804293 6.149620 17 O 3.865788 4.837366 5.974200 6.292779 5.493897 18 H 2.010934 3.326050 4.456627 4.759047 3.953380 19 H 3.068110 2.122171 3.242651 4.511168 5.000568 6 7 8 9 10 6 C 0.000000 7 C 2.207145 0.000000 8 C 3.684520 3.768874 0.000000 9 H 3.739059 4.940680 2.231945 0.000000 10 H 3.369850 5.392059 4.297034 2.478051 0.000000 11 H 2.136843 4.277394 5.165289 4.273438 2.530431 12 H 1.105064 2.185535 4.666811 4.842015 4.230822 13 H 1.923226 1.155090 4.556734 5.341761 5.261310 14 H 4.306631 4.446591 1.056726 2.437072 4.527901 15 S 3.778779 1.668921 4.708996 6.272065 6.910411 16 O 4.815388 2.610068 5.165509 6.959391 7.885608 17 O 4.328785 2.635112 5.309059 6.800320 7.288334 18 H 2.648997 1.157090 4.304750 5.388142 5.807100 19 H 4.383331 3.925301 1.074095 3.251308 5.362758 11 12 13 14 15 11 H 0.000000 12 H 2.354471 0.000000 13 H 3.656736 1.382246 0.000000 14 H 5.594762 5.286294 5.157799 0.000000 15 S 5.744571 3.572906 2.217564 5.211064 0.000000 16 O 6.876105 4.668796 3.374584 5.741776 1.394613 17 O 6.044000 4.062271 2.772335 5.573656 1.390982 18 H 4.627516 2.489912 1.740634 5.143695 2.226235 19 H 6.074863 5.253273 4.885951 1.531709 4.548243 16 17 18 19 16 O 0.000000 17 O 2.456804 0.000000 18 H 2.664080 3.448768 0.000000 19 H 4.748189 5.203344 4.398870 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541996 0.073267 0.512458 2 6 0 1.501837 1.093345 0.206526 3 6 0 2.928926 0.632185 -0.075203 4 6 0 3.382230 -0.620889 -0.194232 5 6 0 2.398995 -1.663915 -0.037364 6 6 0 1.136828 -1.284993 0.254323 7 6 0 -0.888398 -0.432764 0.463270 8 6 0 1.562879 2.340055 -0.248862 9 1 0 3.617998 1.469542 -0.232395 10 1 0 4.414608 -0.870316 -0.409071 11 1 0 2.687054 -2.700352 -0.145244 12 1 0 0.462801 -2.149227 0.395580 13 1 0 -0.767162 -1.550357 0.197714 14 1 0 1.767454 2.713438 -1.216025 15 16 0 -2.445855 -0.122702 -0.050039 16 8 0 -3.224020 0.690131 0.773798 17 8 0 -2.802227 -0.475032 -1.347610 18 1 0 -1.022944 -0.559186 1.605536 19 1 0 0.792089 3.071136 -0.090482 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0830061 0.5191025 0.4538248 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 325.8115820358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998797 0.041461 0.003099 0.026006 Ang= 5.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.211023807815 A.U. after 19 cycles NFock= 18 Conv=0.35D-08 -V/T= 1.0062 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 -0.028284476 0.035287766 -0.046326884 2 6 -0.042822553 0.025132376 -0.026150447 3 6 0.001858230 -0.005553700 0.007659976 4 6 -0.000622485 0.008220465 -0.002678089 5 6 -0.004169675 -0.007611811 0.003002672 6 6 -0.013461834 -0.001571613 0.011720779 7 6 -0.031728947 -0.000434119 0.074989396 8 6 0.094328347 -0.014619324 -0.005596882 9 1 -0.002543109 0.000119435 0.002114107 10 1 -0.000390950 0.000371681 -0.000223657 11 1 -0.001280071 0.000355598 -0.000499948 12 1 -0.002772634 0.003961754 -0.000574615 13 1 0.008247507 0.001717301 -0.006701166 14 1 -0.036517662 -0.015745730 -0.000935096 15 16 0.023940677 -0.032113544 -0.020328955 16 8 0.016438851 -0.000661966 0.020384944 17 8 0.001752475 0.005912498 -0.024866159 18 1 0.006433870 -0.006133040 -0.000990916 19 1 0.011594440 0.003365972 0.016000941 ------------------------------------------------------------------- Cartesian Forces: Max 0.094328347 RMS 0.022658679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089149043 RMS 0.021383122 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03615 0.00017 0.00881 0.01177 0.01311 Eigenvalues --- 0.01411 0.01809 0.01844 0.02424 0.02673 Eigenvalues --- 0.03022 0.03139 0.03366 0.04447 0.05264 Eigenvalues --- 0.07610 0.08399 0.08598 0.09061 0.09423 Eigenvalues --- 0.10696 0.10909 0.11087 0.11216 0.12164 Eigenvalues --- 0.15123 0.15480 0.15697 0.16385 0.16650 Eigenvalues --- 0.22217 0.23161 0.24833 0.25096 0.26269 Eigenvalues --- 0.26484 0.26548 0.27336 0.27983 0.28190 Eigenvalues --- 0.28408 0.33038 0.41642 0.44661 0.48837 Eigenvalues --- 0.52009 0.52545 0.53170 0.54320 0.60706 Eigenvalues --- 0.69922 Eigenvectors required to have negative eigenvalues: D14 D12 D19 D21 D13 1 -0.35132 -0.32766 0.27038 0.26535 -0.23030 A2 D20 D38 D22 D40 1 0.21835 0.21176 0.21052 0.20673 0.18760 RFO step: Lambda0=7.252045174D-02 Lambda=-1.40293199D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.18220792 RMS(Int)= 0.01863357 Iteration 2 RMS(Cart)= 0.03447120 RMS(Int)= 0.00339837 Iteration 3 RMS(Cart)= 0.00091430 RMS(Int)= 0.00335079 Iteration 4 RMS(Cart)= 0.00000406 RMS(Int)= 0.00335079 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00335079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70927 -0.01183 0.00000 -0.03028 -0.03088 2.67839 R2 2.84423 0.00839 0.00000 -0.04160 -0.04200 2.80223 R3 2.86872 -0.00817 0.00000 0.00257 0.00257 2.87130 R4 2.88369 -0.00166 0.00000 -0.03690 -0.03722 2.84647 R5 2.51084 0.04622 0.00000 0.04640 0.04640 2.55723 R6 2.52817 0.00689 0.00000 0.02069 0.02097 2.54914 R7 2.07069 0.00080 0.00000 -0.00100 -0.00100 2.06969 R8 2.72492 0.00113 0.00000 -0.00757 -0.00683 2.71809 R9 2.04769 0.00035 0.00000 0.00106 0.00106 2.04875 R10 2.55059 0.00755 0.00000 0.01608 0.01643 2.56703 R11 2.04302 0.00118 0.00000 0.00007 0.00007 2.04309 R12 2.08827 0.00308 0.00000 -0.01193 -0.01193 2.07633 R13 2.18280 0.00062 0.00000 0.00055 0.00055 2.18336 R14 3.15380 0.04479 0.00000 -0.02668 -0.02668 3.12712 R15 2.18658 -0.00300 0.00000 -0.01350 -0.01350 2.17308 R16 1.99692 0.01095 0.00000 0.00125 0.00125 1.99817 R17 2.02974 0.01369 0.00000 -0.00320 -0.00320 2.02654 R18 2.63544 0.02565 0.00000 0.00055 0.00055 2.63599 R19 2.62857 0.02525 0.00000 0.00342 0.00342 2.63200 A1 1.91868 -0.00063 0.00000 0.07046 0.07233 1.99101 A2 2.60820 -0.08915 0.00000 -0.09976 -0.10733 2.50087 A3 1.63686 0.07863 0.00000 0.08065 0.08551 1.72236 A4 2.03810 0.01294 0.00000 -0.01298 -0.01509 2.02301 A5 2.45200 -0.05565 0.00000 -0.05650 -0.05568 2.39632 A6 1.74906 0.04498 0.00000 0.08133 0.08167 1.83073 A7 2.23490 -0.01066 0.00000 -0.01717 -0.01858 2.21632 A8 1.96453 0.00737 0.00000 0.00546 0.00597 1.97051 A9 2.08279 0.00341 0.00000 0.01292 0.01342 2.09621 A10 2.02282 0.00215 0.00000 0.02061 0.02041 2.04323 A11 2.16043 -0.00061 0.00000 -0.01249 -0.01239 2.14803 A12 2.09984 -0.00159 0.00000 -0.00810 -0.00799 2.09185 A13 2.04663 0.00497 0.00000 0.00667 0.00643 2.05306 A14 2.09544 -0.00321 0.00000 -0.00215 -0.00209 2.09335 A15 2.14108 -0.00170 0.00000 -0.00437 -0.00433 2.13675 A16 2.29161 -0.00990 0.00000 -0.05303 -0.05501 2.23659 A17 2.02950 0.00808 0.00000 0.01589 0.01652 2.04602 A18 1.95891 0.00191 0.00000 0.04065 0.04103 1.99994 A19 1.80398 0.03622 0.00000 -0.03469 -0.03973 1.76424 A20 2.54518 -0.07146 0.00000 -0.13430 -0.13538 2.40980 A21 1.68504 0.02302 0.00000 0.04454 0.04979 1.73484 A22 1.77930 0.01537 0.00000 0.08251 0.07361 1.85291 A23 1.70464 0.00126 0.00000 0.02467 0.02207 1.72671 A24 1.78791 0.01624 0.00000 0.07661 0.07964 1.86755 A25 2.28382 0.00353 0.00000 -0.02460 -0.02474 2.25908 A26 2.15934 -0.00765 0.00000 0.00105 0.00090 2.16024 A27 1.60419 0.01744 0.00000 0.05686 0.05668 1.66087 A28 2.03455 -0.00199 0.00000 0.02013 0.01590 2.05045 A29 2.07025 -0.00183 0.00000 0.00168 -0.00256 2.06769 A30 2.16004 0.00480 0.00000 0.00870 0.00446 2.16450 D1 -0.16755 -0.00636 0.00000 0.09094 0.09534 -0.07221 D2 2.58180 0.01775 0.00000 0.16235 0.16296 2.74476 D3 -2.58977 -0.03216 0.00000 -0.12705 -0.12049 -2.71027 D4 0.15957 -0.00805 0.00000 -0.05564 -0.05287 0.10670 D5 0.15841 0.01180 0.00000 -0.06380 -0.06884 0.08957 D6 -3.07645 0.01339 0.00000 -0.00935 -0.01614 -3.09259 D7 2.95760 -0.03337 0.00000 -0.03721 -0.02252 2.93507 D8 -0.27727 -0.03178 0.00000 0.01724 0.03018 -0.24709 D9 2.41609 0.00402 0.00000 -0.12703 -0.12623 2.28986 D10 0.02900 0.01356 0.00000 -0.00230 -0.00788 0.02111 D11 -2.13023 0.01698 0.00000 -0.09522 -0.09827 -2.22850 D12 -0.05575 -0.01500 0.00000 -0.34010 -0.33407 -0.38983 D13 -2.44284 -0.00546 0.00000 -0.21537 -0.21573 -2.65857 D14 1.68112 -0.00204 0.00000 -0.30829 -0.30612 1.37500 D15 0.11688 -0.00236 0.00000 -0.09294 -0.09070 0.02618 D16 -3.07274 0.00093 0.00000 -0.06217 -0.06135 -3.13408 D17 -2.77500 0.00205 0.00000 -0.11576 -0.11468 -2.88968 D18 0.31857 0.00534 0.00000 -0.08499 -0.08532 0.23325 D19 -1.72025 -0.03486 0.00000 0.08119 0.08278 -1.63748 D20 0.53245 -0.00633 0.00000 0.16086 0.16253 0.69497 D21 1.06720 -0.01390 0.00000 0.13717 0.13551 1.20271 D22 -2.96328 0.01463 0.00000 0.21684 0.21525 -2.74803 D23 0.00069 0.00601 0.00000 0.02176 0.02031 0.02101 D24 3.12711 0.00244 0.00000 0.02353 0.02275 -3.13332 D25 -3.09002 0.00246 0.00000 -0.01058 -0.01068 -3.10071 D26 0.03639 -0.00110 0.00000 -0.00882 -0.00824 0.02815 D27 -0.03607 0.00065 0.00000 0.02369 0.02310 -0.01297 D28 3.11453 -0.00602 0.00000 0.00588 0.00757 3.12210 D29 3.12013 0.00407 0.00000 0.02205 0.02080 3.14093 D30 -0.01245 -0.00260 0.00000 0.00423 0.00527 -0.00718 D31 -0.05066 -0.01003 0.00000 0.00298 0.00606 -0.04460 D32 -3.10191 -0.01186 0.00000 -0.04895 -0.04461 3.13666 D33 3.08167 -0.00318 0.00000 0.02132 0.02201 3.10368 D34 0.03042 -0.00501 0.00000 -0.03062 -0.02866 0.00176 D35 -1.45559 -0.00315 0.00000 -0.06897 -0.06882 -1.52441 D36 1.48919 0.00265 0.00000 0.09369 0.09393 1.58312 D37 2.43533 0.00131 0.00000 0.07838 0.08104 2.51636 D38 -0.90308 0.00711 0.00000 0.24104 0.24379 -0.65930 D39 0.67708 -0.00827 0.00000 0.01079 0.00785 0.68493 D40 -2.66133 -0.00247 0.00000 0.17345 0.17060 -2.49073 Item Value Threshold Converged? Maximum Force 0.089149 0.000450 NO RMS Force 0.021383 0.000300 NO Maximum Displacement 0.712543 0.001800 NO RMS Displacement 0.203739 0.001200 NO Predicted change in Energy=-4.244958D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467954 0.226566 0.380418 2 6 0 -0.885000 -1.128024 0.375966 3 6 0 -2.346959 -1.365699 0.101940 4 6 0 -3.284691 -0.433398 -0.164764 5 6 0 -2.848941 0.936265 -0.219505 6 6 0 -1.535172 1.189303 0.015577 7 6 0 0.736001 1.131063 0.177863 8 6 0 -0.307002 -2.346161 0.260682 9 1 0 -2.616441 -2.427148 0.117463 10 1 0 -4.325639 -0.676224 -0.346020 11 1 0 -3.558410 1.719523 -0.447667 12 1 0 -1.256248 2.250413 -0.043544 13 1 0 0.301497 1.920638 -0.545106 14 1 0 -0.163347 -2.942646 -0.600502 15 16 0 2.337063 0.980649 -0.212443 16 8 0 3.235800 0.758073 0.830867 17 8 0 2.701637 1.041369 -1.555301 18 1 0 0.683381 1.735350 1.154817 19 1 0 0.627763 -2.608009 0.716417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417343 0.000000 3 C 2.478613 1.506288 0.000000 4 C 2.943941 2.556054 1.348947 0.000000 5 C 2.555911 2.910831 2.377888 1.438351 0.000000 6 C 1.482878 2.433641 2.682255 2.393011 1.358411 7 C 1.519424 2.787537 3.967900 4.327921 3.612154 8 C 2.580537 1.353230 2.268905 3.564590 4.179277 9 H 3.424521 2.180008 1.095233 2.121615 3.388237 10 H 4.027962 3.544486 2.142713 1.084154 2.190152 11 H 3.530660 3.991743 3.359803 2.188613 1.081155 12 H 2.212941 3.424566 3.779826 3.366322 2.072347 13 H 2.078107 3.398601 4.270012 4.306611 3.316665 14 H 3.331500 2.183375 2.783586 4.028521 4.733236 15 S 2.964498 3.895436 5.248262 5.797062 5.186200 16 O 3.768713 4.554699 6.017386 6.702812 6.177306 17 O 3.802265 4.615195 5.833417 6.320179 5.710019 18 H 2.049803 3.356387 4.461840 4.710664 3.873577 19 H 3.057501 2.143529 3.281751 4.562095 5.052258 6 7 8 9 10 6 C 0.000000 7 C 2.277709 0.000000 8 C 3.750732 3.631226 0.000000 9 H 3.776009 4.889109 2.315293 0.000000 10 H 3.376041 5.400087 4.393885 2.490363 0.000000 11 H 2.142246 4.379445 5.253875 4.289704 2.517653 12 H 1.098749 2.295870 4.703416 4.873975 4.251807 13 H 2.054889 1.155382 4.384649 5.277936 5.309776 14 H 4.397097 4.243793 1.057387 2.607467 4.746168 15 S 3.884551 1.654800 4.275815 6.021555 6.866927 16 O 4.859304 2.610465 4.744768 6.700992 7.785732 17 O 4.521073 2.622142 4.881092 6.565874 7.334515 18 H 2.553040 1.149943 4.294074 5.412146 5.758340 19 H 4.425952 3.779209 1.072401 3.303985 5.421878 11 12 13 14 15 11 H 0.000000 12 H 2.396897 0.000000 13 H 3.866371 1.669397 0.000000 14 H 5.769370 5.335963 4.885763 0.000000 15 S 5.946249 3.814802 2.266666 4.668499 0.000000 16 O 6.979995 4.813540 3.443108 5.224780 1.394905 17 O 6.393351 4.405911 2.748505 4.999214 1.392792 18 H 4.534423 2.337416 1.752114 5.067715 2.274563 19 H 6.132428 5.266053 4.712382 1.572295 4.082029 16 17 18 19 16 O 0.000000 17 O 2.461581 0.000000 18 H 2.752246 3.449595 0.000000 19 H 4.259749 4.772800 4.365783 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558948 -0.111022 0.421620 2 6 0 1.329687 1.059061 0.207775 3 6 0 2.789090 0.839886 -0.093901 4 6 0 3.425283 -0.344120 -0.208121 5 6 0 2.630135 -1.532286 -0.050472 6 6 0 1.307448 -1.374465 0.215745 7 6 0 -0.853270 -0.667966 0.357569 8 6 0 1.102413 2.357460 -0.098392 9 1 0 3.338692 1.775442 -0.242928 10 1 0 4.485059 -0.428225 -0.420707 11 1 0 3.089154 -2.506007 -0.150801 12 1 0 0.747158 -2.313675 0.321615 13 1 0 -0.679606 -1.646511 -0.231667 14 1 0 1.093627 2.833296 -1.042622 15 16 0 -2.366321 -0.142310 -0.058036 16 8 0 -3.128566 0.474479 0.934091 17 8 0 -2.785817 -0.302079 -1.376507 18 1 0 -0.929590 -1.108610 1.416992 19 1 0 0.293299 2.932763 0.307079 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0935842 0.5361312 0.4691274 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 326.7704387368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998480 -0.046076 -0.003848 -0.030008 Ang= -6.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.168472098641 A.U. after 19 cycles NFock= 18 Conv=0.33D-08 -V/T= 1.0049 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 -0.021601654 0.026771333 -0.024900465 2 6 -0.033336912 0.003757468 -0.026262195 3 6 0.001326579 -0.002386228 0.002374583 4 6 0.003628206 0.004126846 0.000139899 5 6 0.000785783 -0.006902314 0.002408950 6 6 -0.005478359 -0.002114340 0.008868445 7 6 -0.030935432 0.020090125 0.037397352 8 6 0.077741203 0.007442717 0.002347077 9 1 -0.001527029 0.000590086 0.000878400 10 1 -0.000212778 0.000150027 -0.000056703 11 1 -0.000827864 0.000228027 0.000132257 12 1 0.000683649 0.000289547 0.000304530 13 1 0.005753468 -0.002420724 -0.002838676 14 1 -0.032450279 -0.015065002 -0.003105450 15 16 0.013856579 -0.039260071 -0.009702228 16 8 0.008977230 0.001903533 0.013440784 17 8 0.002450771 0.004780341 -0.014837689 18 1 0.005789907 -0.007272579 0.000642746 19 1 0.005376933 0.005291206 0.012768383 ------------------------------------------------------------------- Cartesian Forces: Max 0.077741203 RMS 0.017107768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073571131 RMS 0.016484600 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02855 -0.00004 0.00850 0.01219 0.01271 Eigenvalues --- 0.01470 0.01833 0.02003 0.02296 0.02610 Eigenvalues --- 0.02738 0.03107 0.03343 0.04463 0.05339 Eigenvalues --- 0.07365 0.08564 0.08731 0.09419 0.09469 Eigenvalues --- 0.10716 0.10909 0.11093 0.11278 0.12401 Eigenvalues --- 0.15331 0.15554 0.15700 0.16365 0.16570 Eigenvalues --- 0.22045 0.23368 0.24921 0.25139 0.26274 Eigenvalues --- 0.26493 0.26551 0.27400 0.28089 0.28198 Eigenvalues --- 0.28454 0.33119 0.41696 0.44771 0.48838 Eigenvalues --- 0.52013 0.52559 0.53197 0.54369 0.61011 Eigenvalues --- 0.70151 Eigenvectors required to have negative eigenvalues: D14 D12 D21 D13 D19 1 -0.36155 -0.34277 0.31194 -0.28333 0.26516 D22 A2 D2 D38 D20 1 0.21145 0.19105 0.18698 0.17183 0.16467 RFO step: Lambda0=4.847969794D-02 Lambda=-1.12892918D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.18641395 RMS(Int)= 0.01151139 Iteration 2 RMS(Cart)= 0.02242956 RMS(Int)= 0.00306291 Iteration 3 RMS(Cart)= 0.00040716 RMS(Int)= 0.00305912 Iteration 4 RMS(Cart)= 0.00000208 RMS(Int)= 0.00305912 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00305912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67839 -0.01284 0.00000 -0.03883 -0.03882 2.63957 R2 2.80223 -0.00605 0.00000 -0.04814 -0.04802 2.75422 R3 2.87130 -0.01175 0.00000 -0.00235 -0.00235 2.86894 R4 2.84647 -0.00537 0.00000 -0.02659 -0.02666 2.81981 R5 2.55723 0.02272 0.00000 0.01641 0.01641 2.57365 R6 2.54914 0.00200 0.00000 0.00608 0.00588 2.55502 R7 2.06969 -0.00018 0.00000 -0.00272 -0.00272 2.06698 R8 2.71809 0.00294 0.00000 0.00518 0.00514 2.72323 R9 2.04875 0.00018 0.00000 0.00171 0.00171 2.05047 R10 2.56703 0.00215 0.00000 0.00370 0.00388 2.57090 R11 2.04309 0.00068 0.00000 -0.00038 -0.00038 2.04271 R12 2.07633 0.00044 0.00000 -0.01419 -0.01419 2.06214 R13 2.18336 -0.00204 0.00000 -0.01006 -0.01006 2.17330 R14 3.12712 0.03004 0.00000 -0.02084 -0.02084 3.10628 R15 2.17308 -0.00354 0.00000 -0.01154 -0.01154 2.16153 R16 1.99817 0.00662 0.00000 -0.00122 -0.00122 1.99695 R17 2.02654 0.00882 0.00000 0.00129 0.00129 2.02784 R18 2.63599 0.01553 0.00000 -0.00072 -0.00072 2.63527 R19 2.63200 0.01516 0.00000 0.00036 0.00036 2.63235 A1 1.99101 0.00869 0.00000 0.08524 0.08579 2.07680 A2 2.50087 -0.07357 0.00000 -0.11177 -0.11826 2.38262 A3 1.72236 0.06207 0.00000 0.07222 0.07283 1.79519 A4 2.02301 0.00657 0.00000 -0.02445 -0.02564 1.99737 A5 2.39632 -0.04137 0.00000 -0.04380 -0.04368 2.35264 A6 1.83073 0.03637 0.00000 0.08235 0.08176 1.91249 A7 2.21632 -0.01095 0.00000 -0.02398 -0.02476 2.19156 A8 1.97051 0.00695 0.00000 0.00586 0.00611 1.97662 A9 2.09621 0.00403 0.00000 0.01852 0.01878 2.11499 A10 2.04323 0.00383 0.00000 0.02584 0.02507 2.06830 A11 2.14803 -0.00171 0.00000 -0.01081 -0.01043 2.13760 A12 2.09185 -0.00213 0.00000 -0.01499 -0.01461 2.07724 A13 2.05306 0.00359 0.00000 0.00419 0.00384 2.05690 A14 2.09335 -0.00227 0.00000 -0.00586 -0.00567 2.08768 A15 2.13675 -0.00134 0.00000 0.00161 0.00176 2.13851 A16 2.23659 -0.01215 0.00000 -0.06172 -0.06228 2.17431 A17 2.04602 0.00524 0.00000 0.00361 0.00371 2.04973 A18 1.99994 0.00692 0.00000 0.05913 0.05917 2.05912 A19 1.76424 0.02594 0.00000 -0.02753 -0.02962 1.73463 A20 2.40980 -0.06161 0.00000 -0.14207 -0.14245 2.26735 A21 1.73484 0.02213 0.00000 0.04576 0.04856 1.78340 A22 1.85291 0.01321 0.00000 0.07602 0.06938 1.92228 A23 1.72671 0.00077 0.00000 0.03065 0.02806 1.75477 A24 1.86755 0.01533 0.00000 0.06313 0.06345 1.93100 A25 2.25908 0.00185 0.00000 -0.01162 -0.01164 2.24743 A26 2.16024 -0.00731 0.00000 -0.01992 -0.01994 2.14030 A27 1.66087 0.01608 0.00000 0.05048 0.05045 1.71132 A28 2.05045 -0.00176 0.00000 0.00783 0.00586 2.05631 A29 2.06769 -0.00170 0.00000 -0.00022 -0.00218 2.06551 A30 2.16450 0.00366 0.00000 -0.00401 -0.00598 2.15852 D1 -0.07221 -0.00366 0.00000 0.08192 0.08633 0.01412 D2 2.74476 0.01259 0.00000 0.16487 0.16519 2.90995 D3 -2.71027 -0.02063 0.00000 -0.11960 -0.11228 -2.82254 D4 0.10670 -0.00438 0.00000 -0.03665 -0.03342 0.07329 D5 0.08957 0.00667 0.00000 -0.05908 -0.06423 0.02534 D6 -3.09259 0.00740 0.00000 -0.02512 -0.03235 -3.12494 D7 2.93507 -0.01692 0.00000 0.00342 0.01832 2.95339 D8 -0.24709 -0.01620 0.00000 0.03738 0.05020 -0.19689 D9 2.28986 0.00225 0.00000 -0.07840 -0.07866 2.21120 D10 0.02111 0.00831 0.00000 -0.01020 -0.01576 0.00536 D11 -2.22850 0.01356 0.00000 -0.04160 -0.04536 -2.27386 D12 -0.38983 -0.01031 0.00000 -0.27397 -0.26784 -0.65767 D13 -2.65857 -0.00424 0.00000 -0.20577 -0.20494 -2.86351 D14 1.37500 0.00101 0.00000 -0.23717 -0.23455 1.14045 D15 0.02618 -0.00140 0.00000 -0.07361 -0.07094 -0.04476 D16 -3.13408 0.00051 0.00000 -0.04809 -0.04709 3.10201 D17 -2.88968 0.00003 0.00000 -0.11429 -0.11240 -3.00207 D18 0.23325 0.00193 0.00000 -0.08876 -0.08855 0.14470 D19 -1.63748 -0.02965 0.00000 0.04322 0.04423 -1.59325 D20 0.69497 -0.00501 0.00000 0.09625 0.09727 0.79224 D21 1.20271 -0.01666 0.00000 0.10934 0.10833 1.31104 D22 -2.74803 0.00798 0.00000 0.16237 0.16137 -2.58666 D23 0.02101 0.00293 0.00000 0.01458 0.01347 0.03448 D24 -3.13332 0.00137 0.00000 0.01731 0.01643 -3.11689 D25 -3.10071 0.00088 0.00000 -0.01243 -0.01198 -3.11268 D26 0.02815 -0.00067 0.00000 -0.00970 -0.00902 0.01913 D27 -0.01297 0.00046 0.00000 0.02110 0.02013 0.00716 D28 3.12210 -0.00276 0.00000 0.01079 0.01199 3.13409 D29 3.14093 0.00196 0.00000 0.01844 0.01726 -3.12500 D30 -0.00718 -0.00126 0.00000 0.00813 0.00911 0.00193 D31 -0.04460 -0.00519 0.00000 0.00490 0.00750 -0.03710 D32 3.13666 -0.00588 0.00000 -0.02731 -0.02344 3.11323 D33 3.10368 -0.00189 0.00000 0.01551 0.01593 3.11962 D34 0.00176 -0.00258 0.00000 -0.01670 -0.01501 -0.01325 D35 -1.52441 -0.00264 0.00000 -0.03554 -0.03571 -1.56012 D36 1.58312 0.00372 0.00000 0.07656 0.07629 1.65941 D37 2.51636 0.00219 0.00000 0.07093 0.07352 2.58989 D38 -0.65930 0.00854 0.00000 0.18303 0.18553 -0.47377 D39 0.68493 -0.00972 0.00000 -0.01721 -0.01950 0.66544 D40 -2.49073 -0.00336 0.00000 0.09489 0.09251 -2.39822 Item Value Threshold Converged? Maximum Force 0.073571 0.000450 NO RMS Force 0.016485 0.000300 NO Maximum Displacement 0.737128 0.001800 NO RMS Displacement 0.198828 0.001200 NO Predicted change in Energy=-3.509366D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552027 0.311859 0.260292 2 6 0 -0.863500 -1.049764 0.264778 3 6 0 -2.305710 -1.353973 0.032215 4 6 0 -3.287567 -0.437593 -0.123582 5 6 0 -2.933466 0.959207 -0.107712 6 6 0 -1.621626 1.280519 0.055668 7 6 0 0.701195 1.154630 0.105250 8 6 0 -0.137885 -2.200352 0.198109 9 1 0 -2.521254 -2.425850 0.000418 10 1 0 -4.326368 -0.715621 -0.268329 11 1 0 -3.703200 1.706930 -0.237653 12 1 0 -1.347552 2.336674 0.040920 13 1 0 0.356419 1.848934 -0.744286 14 1 0 0.140521 -2.758589 -0.654863 15 16 0 2.259550 0.692173 -0.139002 16 8 0 3.051593 0.454907 0.983973 17 8 0 2.740215 0.651297 -1.445787 18 1 0 0.626706 1.864593 0.998983 19 1 0 0.751291 -2.358079 0.777765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396801 0.000000 3 C 2.429489 1.492179 0.000000 4 C 2.862205 2.530154 1.352061 0.000000 5 C 2.495143 2.908518 2.400929 1.441072 0.000000 6 C 1.457469 2.459411 2.721960 2.399874 1.360463 7 C 1.518179 2.707965 3.916618 4.300902 3.646135 8 C 2.546877 1.361915 2.333097 3.623714 4.229848 9 H 3.382371 2.170632 1.093796 2.134427 3.411777 10 H 3.947253 3.519561 2.140299 1.085062 2.184267 11 H 3.481963 3.989448 3.375638 2.187405 1.080955 12 H 2.186518 3.428175 3.813006 3.389288 2.105856 13 H 2.048670 3.302857 4.236566 4.346505 3.467013 14 H 3.277923 2.184921 2.903286 4.173855 4.854975 15 S 2.865142 3.598725 5.005759 5.661017 5.199971 16 O 3.678349 4.255494 5.733985 6.496783 6.104673 17 O 3.723544 4.336635 5.627340 6.266423 5.837458 18 H 2.084721 3.354587 4.460143 4.677793 3.836578 19 H 3.015789 2.140652 3.302927 4.562134 5.036456 6 7 8 9 10 6 C 0.000000 7 C 2.326758 0.000000 8 C 3.786586 3.459564 0.000000 9 H 3.814387 4.818194 2.402161 0.000000 10 H 3.377155 5.377154 4.468263 2.501108 0.000000 11 H 2.144951 4.452113 5.307373 4.305060 2.501606 12 H 1.091237 2.366164 4.698149 4.905186 4.276153 13 H 2.208095 1.150061 4.186784 5.206665 5.360221 14 H 4.463676 4.025594 1.056740 2.761368 4.927090 15 S 3.930340 1.643775 3.772007 5.709429 6.735942 16 O 4.835531 2.605022 4.223832 6.350021 7.574477 17 O 4.655743 2.610874 4.372386 6.264455 7.293248 18 H 2.507187 1.143834 4.213049 5.414304 5.726826 19 H 4.403584 3.576857 1.073086 3.364284 5.438253 11 12 13 14 15 11 H 0.000000 12 H 2.454233 0.000000 13 H 4.093574 1.938544 0.000000 14 H 5.906701 5.353520 4.613445 0.000000 15 S 6.049285 3.968367 2.307894 4.082175 0.000000 16 O 6.977619 4.876769 3.492013 4.635374 1.394525 17 O 6.640146 4.664829 2.758428 4.360194 1.392981 18 H 4.505798 2.244647 1.764167 4.934106 2.309926 19 H 6.115379 5.195073 4.491272 1.608065 3.524109 16 17 18 19 16 O 0.000000 17 O 2.457490 0.000000 18 H 2.804909 3.451942 0.000000 19 H 3.639616 4.237493 4.230298 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589698 -0.267233 0.290930 2 6 0 1.137362 1.012736 0.177802 3 6 0 2.604825 1.034777 -0.091760 4 6 0 3.405006 -0.051666 -0.177887 5 6 0 2.809647 -1.356863 -0.041147 6 6 0 1.465815 -1.424577 0.159827 7 6 0 -0.796215 -0.882712 0.218168 8 6 0 0.625584 2.264974 0.020331 9 1 0 3.005951 2.044783 -0.215766 10 1 0 4.472958 0.023834 -0.354341 11 1 0 3.431581 -2.237976 -0.113967 12 1 0 1.008797 -2.412523 0.236622 13 1 0 -0.599732 -1.694347 -0.572581 14 1 0 0.430602 2.792436 -0.874357 15 16 0 -2.253330 -0.171168 -0.051124 16 8 0 -2.964436 0.294406 1.054438 17 8 0 -2.749510 -0.151960 -1.352597 18 1 0 -0.827787 -1.519250 1.167999 19 1 0 -0.207849 2.625554 0.592069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1577778 0.5661854 0.4949956 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 329.4668825039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998780 -0.038260 -0.003600 -0.031025 Ang= -5.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.133502563343 A.U. after 20 cycles NFock= 19 Conv=0.40D-08 -V/T= 1.0039 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 -0.008505159 0.024722738 -0.006617778 2 6 -0.037114020 -0.008269201 -0.021997307 3 6 0.005229609 -0.003817715 0.001043390 4 6 0.001298102 0.009054925 -0.000114915 5 6 -0.002390636 -0.009426488 0.000427253 6 6 -0.002265894 -0.003462624 0.006091141 7 6 -0.016135241 0.029429266 0.013109396 8 6 0.072301481 0.015136371 0.003639759 9 1 -0.001397654 0.000643091 0.000378004 10 1 -0.000297937 -0.000014019 -0.000002996 11 1 -0.000623371 0.000217901 0.000273577 12 1 -0.002096774 0.001170378 0.000426092 13 1 0.005922299 -0.001914916 -0.000978575 14 1 -0.027797048 -0.015708891 -0.004028303 15 16 0.000789218 -0.043809608 -0.001229961 16 8 0.006074491 0.003903626 0.009193571 17 8 0.003300806 0.005424985 -0.010416942 18 1 0.003778732 -0.006885961 0.000882295 19 1 -0.000071000 0.003606144 0.009922300 ------------------------------------------------------------------- Cartesian Forces: Max 0.072301481 RMS 0.015198203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.064502067 RMS 0.014286732 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01841 0.00109 0.00848 0.01219 0.01274 Eigenvalues --- 0.01495 0.01851 0.01949 0.02128 0.02448 Eigenvalues --- 0.02707 0.03108 0.03345 0.04499 0.05442 Eigenvalues --- 0.06881 0.08678 0.08799 0.09465 0.09647 Eigenvalues --- 0.10740 0.10908 0.11094 0.11276 0.12612 Eigenvalues --- 0.15415 0.15581 0.15701 0.16474 0.16649 Eigenvalues --- 0.22068 0.23528 0.24925 0.25185 0.26280 Eigenvalues --- 0.26494 0.26553 0.27415 0.28111 0.28202 Eigenvalues --- 0.28492 0.33202 0.41718 0.44846 0.48838 Eigenvalues --- 0.52055 0.52583 0.53236 0.54379 0.61243 Eigenvalues --- 0.70168 Eigenvectors required to have negative eigenvalues: D21 D19 D14 D12 D22 1 -0.38749 -0.34870 0.33665 0.29724 -0.28130 D13 D20 D11 D2 A2 1 0.27901 -0.24251 0.15585 -0.15455 -0.15376 RFO step: Lambda0=4.156267980D-02 Lambda=-1.04247247D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.531 Iteration 1 RMS(Cart)= 0.20800544 RMS(Int)= 0.01159386 Iteration 2 RMS(Cart)= 0.02126503 RMS(Int)= 0.00237929 Iteration 3 RMS(Cart)= 0.00019379 RMS(Int)= 0.00237778 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00237778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63957 -0.00257 0.00000 -0.01721 -0.01706 2.62251 R2 2.75422 -0.00251 0.00000 -0.04482 -0.04460 2.70962 R3 2.86894 -0.00569 0.00000 0.00571 0.00571 2.87465 R4 2.81981 -0.00612 0.00000 -0.03546 -0.03533 2.78448 R5 2.57365 0.02064 0.00000 0.02773 0.02773 2.60138 R6 2.55502 0.00471 0.00000 0.01342 0.01320 2.56823 R7 2.06698 -0.00037 0.00000 -0.00264 -0.00264 2.06433 R8 2.72323 -0.00077 0.00000 -0.00789 -0.00817 2.71506 R9 2.05047 0.00029 0.00000 0.00179 0.00179 2.05226 R10 2.57090 0.00498 0.00000 0.01356 0.01357 2.58447 R11 2.04271 0.00056 0.00000 0.00064 0.00064 2.04335 R12 2.06214 0.00060 0.00000 -0.00977 -0.00977 2.05237 R13 2.17330 -0.00221 0.00000 -0.01277 -0.01277 2.16053 R14 3.10628 0.01970 0.00000 -0.03238 -0.03238 3.07390 R15 2.16153 -0.00383 0.00000 -0.00972 -0.00972 2.15181 R16 1.99695 0.00423 0.00000 -0.00337 -0.00337 1.99357 R17 2.02784 0.00477 0.00000 -0.00960 -0.00960 2.01823 R18 2.63527 0.01019 0.00000 -0.00133 -0.00133 2.63394 R19 2.63235 0.01075 0.00000 0.00277 0.00277 2.63512 A1 2.07680 0.00516 0.00000 0.05155 0.05086 2.12766 A2 2.38262 -0.06450 0.00000 -0.12864 -0.13234 2.25027 A3 1.79519 0.05917 0.00000 0.10323 0.10230 1.89749 A4 1.99737 0.00607 0.00000 -0.00543 -0.00575 1.99162 A5 2.35264 -0.03511 0.00000 -0.06360 -0.06359 2.28905 A6 1.91249 0.02990 0.00000 0.07660 0.07612 1.98861 A7 2.19156 -0.00902 0.00000 -0.02522 -0.02535 2.16621 A8 1.97662 0.00598 0.00000 0.00944 0.00945 1.98607 A9 2.11499 0.00304 0.00000 0.01570 0.01573 2.13072 A10 2.06830 0.00365 0.00000 0.01594 0.01534 2.08364 A11 2.13760 -0.00176 0.00000 -0.00903 -0.00873 2.12887 A12 2.07724 -0.00189 0.00000 -0.00691 -0.00660 2.07064 A13 2.05690 0.00420 0.00000 0.00859 0.00831 2.06521 A14 2.08768 -0.00238 0.00000 -0.00383 -0.00366 2.08402 A15 2.13851 -0.00183 0.00000 -0.00483 -0.00470 2.13381 A16 2.17431 -0.01015 0.00000 -0.04626 -0.04620 2.12811 A17 2.04973 0.00736 0.00000 0.02964 0.02963 2.07935 A18 2.05912 0.00279 0.00000 0.01665 0.01659 2.07571 A19 1.73463 0.02433 0.00000 0.01249 0.01240 1.74703 A20 2.26735 -0.05785 0.00000 -0.15603 -0.15549 2.11186 A21 1.78340 0.02097 0.00000 0.03626 0.03802 1.82142 A22 1.92228 0.01005 0.00000 0.05746 0.05394 1.97622 A23 1.75477 -0.00077 0.00000 0.00569 0.00285 1.75762 A24 1.93100 0.01497 0.00000 0.07150 0.07044 2.00144 A25 2.24743 0.00058 0.00000 -0.01369 -0.01386 2.23358 A26 2.14030 -0.00361 0.00000 0.00401 0.00384 2.14414 A27 1.71132 0.01329 0.00000 0.03393 0.03374 1.74506 A28 2.05631 -0.00117 0.00000 0.01141 0.00986 2.06617 A29 2.06551 -0.00266 0.00000 -0.00649 -0.00804 2.05747 A30 2.15852 0.00319 0.00000 -0.01227 -0.01385 2.14467 D1 0.01412 -0.00157 0.00000 0.07004 0.07262 0.08674 D2 2.90995 0.00889 0.00000 0.12672 0.12605 3.03600 D3 -2.82254 -0.01288 0.00000 -0.09035 -0.08305 -2.90559 D4 0.07329 -0.00242 0.00000 -0.03367 -0.02961 0.04368 D5 0.02534 0.00314 0.00000 -0.05512 -0.05841 -0.03307 D6 -3.12494 0.00282 0.00000 -0.05064 -0.05546 3.10279 D7 2.95339 -0.00674 0.00000 0.02086 0.03268 2.98607 D8 -0.19689 -0.00706 0.00000 0.02534 0.03563 -0.16125 D9 2.21120 -0.00013 0.00000 -0.07137 -0.07257 2.13863 D10 0.00536 0.00368 0.00000 -0.04622 -0.04937 -0.04402 D11 -2.27386 0.01000 0.00000 -0.05421 -0.05719 -2.33106 D12 -0.65767 -0.00720 0.00000 -0.21530 -0.21161 -0.86927 D13 -2.86351 -0.00340 0.00000 -0.19015 -0.18840 -3.05191 D14 1.14045 0.00292 0.00000 -0.19814 -0.19622 0.94423 D15 -0.04476 -0.00040 0.00000 -0.05010 -0.04779 -0.09255 D16 3.10201 0.00034 0.00000 -0.03334 -0.03249 3.06952 D17 -3.00207 0.00031 0.00000 -0.07537 -0.07394 -3.07601 D18 0.14470 0.00105 0.00000 -0.05861 -0.05864 0.08606 D19 -1.59325 -0.02558 0.00000 0.10150 0.10258 -1.49068 D20 0.79224 -0.00203 0.00000 0.15905 0.16021 0.95245 D21 1.31104 -0.01740 0.00000 0.14897 0.14781 1.45885 D22 -2.58666 0.00615 0.00000 0.20652 0.20545 -2.38121 D23 0.03448 0.00119 0.00000 0.00631 0.00504 0.03951 D24 -3.11689 0.00060 0.00000 0.00777 0.00683 -3.11006 D25 -3.11268 0.00041 0.00000 -0.01172 -0.01151 -3.12419 D26 0.01913 -0.00019 0.00000 -0.01026 -0.00972 0.00942 D27 0.00716 0.00015 0.00000 0.01590 0.01500 0.02216 D28 3.13409 -0.00096 0.00000 0.01064 0.01176 -3.13734 D29 -3.12500 0.00072 0.00000 0.01450 0.01328 -3.11171 D30 0.00193 -0.00038 0.00000 0.00924 0.01004 0.01197 D31 -0.03710 -0.00227 0.00000 0.00858 0.01082 -0.02628 D32 3.11323 -0.00196 0.00000 0.00402 0.00781 3.12103 D33 3.11962 -0.00113 0.00000 0.01399 0.01414 3.13376 D34 -0.01325 -0.00082 0.00000 0.00943 0.01113 -0.00211 D35 -1.56012 -0.00281 0.00000 -0.01931 -0.01902 -1.57914 D36 1.65941 0.00572 0.00000 0.08195 0.08207 1.74148 D37 2.58989 0.00110 0.00000 0.04026 0.04216 2.63204 D38 -0.47377 0.00963 0.00000 0.14152 0.14324 -0.33052 D39 0.66544 -0.01131 0.00000 -0.03527 -0.03720 0.62824 D40 -2.39822 -0.00279 0.00000 0.06599 0.06389 -2.33433 Item Value Threshold Converged? Maximum Force 0.064502 0.000450 NO RMS Force 0.014287 0.000300 NO Maximum Displacement 0.830900 0.001800 NO RMS Displacement 0.215513 0.001200 NO Predicted change in Energy=-3.144538D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620420 0.420472 0.150691 2 6 0 -0.838691 -0.949942 0.165938 3 6 0 -2.249163 -1.336844 -0.013019 4 6 0 -3.279720 -0.453177 -0.076993 5 6 0 -3.005086 0.955745 -0.015631 6 6 0 -1.701816 1.359347 0.079476 7 6 0 0.692783 1.177923 0.024912 8 6 0 0.040858 -2.007905 0.120053 9 1 0 -2.406018 -2.416331 -0.071638 10 1 0 -4.310631 -0.778493 -0.180959 11 1 0 -3.825092 1.659015 -0.062505 12 1 0 -1.481757 2.422529 0.107003 13 1 0 0.473153 1.806989 -0.904164 14 1 0 0.461142 -2.466156 -0.732177 15 16 0 2.111757 0.386840 -0.056667 16 8 0 2.787927 0.114797 1.131407 17 8 0 2.689408 0.211604 -1.313683 18 1 0 0.638453 1.974144 0.837126 19 1 0 0.850250 -2.118654 0.807985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387771 0.000000 3 C 2.401617 1.473483 0.000000 4 C 2.808376 2.502881 1.359047 0.000000 5 C 2.449655 2.890999 2.413999 1.436750 0.000000 6 C 1.433867 2.466835 2.752742 2.408216 1.367645 7 C 1.521202 2.625473 3.870470 4.295538 3.704759 8 C 2.516990 1.376589 2.390027 3.671817 4.251988 9 H 3.359351 2.159457 1.092397 2.148804 3.425334 10 H 3.894248 3.493437 2.142338 1.086010 2.177008 11 H 3.442291 3.972082 3.385436 2.181512 1.081294 12 H 2.179919 3.433740 3.838777 3.396500 2.118260 13 H 2.056952 3.235231 4.253097 4.458320 3.689478 14 H 3.206533 2.189767 3.022960 4.298302 4.923167 15 S 2.740241 3.246796 4.689416 5.456562 5.148536 16 O 3.559785 3.901046 5.365562 6.212823 5.965056 17 O 3.625325 3.998243 5.336563 6.132033 5.887779 18 H 2.114203 3.344058 4.474787 4.698891 3.878106 19 H 3.007002 2.151891 3.300248 4.540226 4.999388 6 7 8 9 10 6 C 0.000000 7 C 2.402081 0.000000 8 C 3.791694 3.253238 0.000000 9 H 3.843759 4.746636 2.488124 0.000000 10 H 3.382914 5.376253 4.531834 2.514362 0.000000 11 H 2.149014 4.544259 5.331529 4.315356 2.488218 12 H 1.086067 2.506872 4.684792 4.929578 4.281588 13 H 2.428667 1.143305 3.973577 5.178722 5.485648 14 H 4.468964 3.729095 1.054954 2.942686 5.091352 15 S 3.937975 1.626639 3.170908 5.316793 6.528440 16 O 4.776322 2.596959 3.615949 5.901779 7.273913 17 O 4.747742 2.590776 3.741208 5.866182 7.159882 18 H 2.535521 1.138688 4.089991 5.419495 5.753864 19 H 4.374957 3.391963 1.068004 3.386094 5.422982 11 12 13 14 15 11 H 0.000000 12 H 2.470406 0.000000 13 H 4.382374 2.285393 0.000000 14 H 5.986426 5.327131 4.276622 0.000000 15 S 6.071626 4.133299 2.328111 3.364585 0.000000 16 O 6.895075 4.960367 3.516425 3.943120 1.393820 17 O 6.789636 4.930026 2.761294 3.531815 1.394445 18 H 4.564195 2.286793 1.757088 4.712793 2.342867 19 H 6.073497 5.152861 4.299340 1.626119 2.935392 16 17 18 19 16 O 0.000000 17 O 2.448988 0.000000 18 H 2.857273 3.455277 0.000000 19 H 2.974474 3.648846 4.098377 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618897 -0.418011 0.153610 2 6 0 0.934113 0.933366 0.135570 3 6 0 2.366727 1.214693 -0.063488 4 6 0 3.331238 0.258640 -0.115323 5 6 0 2.957803 -1.125407 -0.019362 6 6 0 1.630126 -1.432902 0.095401 7 6 0 -0.745946 -1.082605 0.055775 8 6 0 0.131550 2.050010 0.072363 9 1 0 2.599307 2.278678 -0.148186 10 1 0 4.381612 0.507274 -0.234969 11 1 0 3.725287 -1.886184 -0.056575 12 1 0 1.335364 -2.476822 0.149144 13 1 0 -0.580485 -1.746365 -0.860299 14 1 0 -0.263272 2.517843 -0.786810 15 16 0 -2.105850 -0.194465 -0.032671 16 8 0 -2.749556 0.151594 1.154182 17 8 0 -2.681623 -0.006709 -1.288740 18 1 0 -0.740532 -1.862288 0.885640 19 1 0 -0.661293 2.233517 0.763997 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2776467 0.6078621 0.5320036 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 333.6233859755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998911 -0.032486 -0.003477 -0.033321 Ang= -5.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.987542236578E-01 A.U. after 19 cycles NFock= 18 Conv=0.94D-08 -V/T= 1.0029 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 0.001897449 0.020049956 0.002577602 2 6 -0.041452576 -0.012483585 -0.018327082 3 6 0.009845084 -0.004213962 0.003208418 4 6 -0.000707390 0.011788014 -0.000151633 5 6 -0.002781416 -0.011452423 -0.000653718 6 6 -0.003460161 -0.001886172 0.003925314 7 6 -0.022462574 0.038820587 0.001505699 8 6 0.075090037 0.030210333 0.001817036 9 1 -0.001951972 0.000299665 0.000138225 10 1 -0.000408679 -0.000440301 -0.000086524 11 1 -0.000724106 0.000659973 0.000277134 12 1 -0.000118448 0.001481550 0.000031124 13 1 0.004437388 -0.001351851 0.000170892 14 1 -0.022072102 -0.015652307 -0.008415123 15 16 -0.007942089 -0.059406198 0.001669600 16 8 0.008422063 0.005497179 0.013686067 17 8 0.006704919 0.006380843 -0.013985325 18 1 0.002820435 -0.006246127 0.000223871 19 1 -0.005135861 -0.002055173 0.012388427 ------------------------------------------------------------------- Cartesian Forces: Max 0.075090037 RMS 0.017195059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070657443 RMS 0.016112918 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04259 0.00066 0.00526 0.01209 0.01277 Eigenvalues --- 0.01442 0.01548 0.01855 0.02154 0.02455 Eigenvalues --- 0.02713 0.03108 0.03345 0.04449 0.05544 Eigenvalues --- 0.06202 0.08734 0.08884 0.09422 0.09711 Eigenvalues --- 0.10757 0.10908 0.11090 0.11272 0.12680 Eigenvalues --- 0.15462 0.15591 0.15701 0.16506 0.16746 Eigenvalues --- 0.22087 0.23639 0.24855 0.25221 0.26284 Eigenvalues --- 0.26492 0.26555 0.27416 0.28104 0.28201 Eigenvalues --- 0.28516 0.33227 0.41691 0.44884 0.48838 Eigenvalues --- 0.52035 0.52568 0.53248 0.54299 0.61303 Eigenvalues --- 0.70162 Eigenvectors required to have negative eigenvalues: A20 A2 D20 D22 A3 1 0.43572 0.33631 -0.33309 -0.32589 -0.24396 D38 A5 A6 D39 A21 1 -0.22244 0.20791 -0.19610 0.17174 -0.15041 RFO step: Lambda0=9.953048734D-02 Lambda=-8.43600926D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.13659398 RMS(Int)= 0.06248701 Iteration 2 RMS(Cart)= 0.05186260 RMS(Int)= 0.02401295 Iteration 3 RMS(Cart)= 0.02837929 RMS(Int)= 0.00273366 Iteration 4 RMS(Cart)= 0.00204121 RMS(Int)= 0.00179608 Iteration 5 RMS(Cart)= 0.00000678 RMS(Int)= 0.00179608 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00179608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62251 -0.00907 0.00000 0.05597 0.05607 2.67857 R2 2.70962 -0.00199 0.00000 0.02565 0.02583 2.73544 R3 2.87465 -0.01531 0.00000 -0.01526 -0.01526 2.85940 R4 2.78448 -0.00853 0.00000 0.03217 0.03209 2.81657 R5 2.60138 0.02079 0.00000 0.00409 0.00409 2.60547 R6 2.56823 0.00806 0.00000 -0.00138 -0.00156 2.56666 R7 2.06433 -0.00002 0.00000 0.00148 0.00148 2.06581 R8 2.71506 -0.00049 0.00000 0.00692 0.00682 2.72188 R9 2.05226 0.00053 0.00000 -0.00364 -0.00364 2.04863 R10 2.58447 0.00626 0.00000 0.00317 0.00327 2.58774 R11 2.04335 0.00097 0.00000 -0.00156 -0.00156 2.04179 R12 2.05237 0.00143 0.00000 0.01439 0.01439 2.06676 R13 2.16053 -0.00174 0.00000 0.02635 0.02635 2.18689 R14 3.07390 0.02931 0.00000 0.03549 0.03549 3.10939 R15 2.15181 -0.00434 0.00000 0.00888 0.00888 2.16068 R16 1.99357 0.00480 0.00000 0.00491 0.00491 1.99849 R17 2.01823 0.00430 0.00000 0.04462 0.04462 2.06285 R18 2.63394 0.01468 0.00000 0.01051 0.01051 2.64445 R19 2.63512 0.01458 0.00000 0.00593 0.00593 2.64104 A1 2.12766 0.00860 0.00000 -0.05760 -0.05766 2.07000 A2 2.25027 -0.07066 0.00000 -0.00213 -0.00253 2.24774 A3 1.89749 0.06213 0.00000 0.05438 0.05402 1.95152 A4 1.99162 0.00652 0.00000 0.01621 0.01561 2.00723 A5 2.28905 -0.04217 0.00000 0.04675 0.04667 2.33572 A6 1.98861 0.03609 0.00000 -0.05434 -0.05502 1.93358 A7 2.16621 -0.01000 0.00000 0.01572 0.01536 2.18157 A8 1.98607 0.00700 0.00000 -0.00645 -0.00631 1.97976 A9 2.13072 0.00301 0.00000 -0.00944 -0.00924 2.12148 A10 2.08364 0.00373 0.00000 -0.01462 -0.01510 2.06855 A11 2.12887 -0.00217 0.00000 0.01448 0.01463 2.14351 A12 2.07064 -0.00156 0.00000 0.00027 0.00043 2.07108 A13 2.06521 0.00339 0.00000 0.00274 0.00255 2.06776 A14 2.08402 -0.00166 0.00000 -0.00457 -0.00452 2.07950 A15 2.13381 -0.00174 0.00000 0.00204 0.00210 2.13591 A16 2.12811 -0.01216 0.00000 0.04228 0.04234 2.17044 A17 2.07935 0.00650 0.00000 0.00221 0.00212 2.08147 A18 2.07571 0.00566 0.00000 -0.04457 -0.04465 2.03107 A19 1.74703 0.02671 0.00000 0.00659 0.00745 1.75448 A20 2.11186 -0.06822 0.00000 0.16189 0.16089 2.27275 A21 1.82142 0.02611 0.00000 -0.03128 -0.03191 1.78951 A22 1.97622 0.01272 0.00000 -0.07354 -0.07748 1.89874 A23 1.75762 -0.00368 0.00000 -0.04543 -0.04915 1.70846 A24 2.00144 0.01737 0.00000 -0.04489 -0.04844 1.95300 A25 2.23358 -0.00156 0.00000 0.05991 0.05849 2.29207 A26 2.14414 0.00003 0.00000 -0.10254 -0.10412 2.04002 A27 1.74506 0.01250 0.00000 -0.02662 -0.02854 1.71652 A28 2.06617 -0.00338 0.00000 -0.00319 -0.01035 2.05582 A29 2.05747 -0.00448 0.00000 0.00869 0.00153 2.05900 A30 2.14467 0.00568 0.00000 0.03022 0.02305 2.16773 D1 0.08674 -0.00125 0.00000 -0.06467 -0.06360 0.02314 D2 3.03600 0.00665 0.00000 -0.01202 -0.00924 3.02676 D3 -2.90559 -0.00741 0.00000 -0.01741 -0.01842 -2.92401 D4 0.04368 0.00050 0.00000 0.03523 0.03593 0.07961 D5 -0.03307 0.00232 0.00000 0.04370 0.04368 0.01061 D6 3.10279 0.00181 0.00000 0.02763 0.02688 3.12967 D7 2.98607 -0.00226 0.00000 0.00255 0.00318 2.98925 D8 -0.16125 -0.00277 0.00000 -0.01352 -0.01362 -0.17487 D9 2.13863 -0.00249 0.00000 0.14552 0.14748 2.28610 D10 -0.04402 0.00125 0.00000 0.13422 0.13303 0.08901 D11 -2.33106 0.00828 0.00000 0.09161 0.09011 -2.24095 D12 -0.86927 -0.00588 0.00000 0.19509 0.19754 -0.67173 D13 -3.05191 -0.00214 0.00000 0.18379 0.18309 -2.86882 D14 0.94423 0.00489 0.00000 0.14118 0.14017 1.08440 D15 -0.09255 0.00057 0.00000 0.05149 0.05207 -0.04048 D16 3.06952 0.00014 0.00000 0.06094 0.06107 3.13059 D17 -3.07601 0.00252 0.00000 -0.00198 0.00027 -3.07574 D18 0.08606 0.00210 0.00000 0.00748 0.00928 0.09533 D19 -1.49068 -0.02140 0.00000 -0.42406 -0.42438 -1.91506 D20 0.95245 0.00457 0.00000 -0.57308 -0.57243 0.38002 D21 1.45885 -0.01605 0.00000 -0.36539 -0.36604 1.09281 D22 -2.38121 0.00991 0.00000 -0.51441 -0.51408 -2.89530 D23 0.03951 0.00058 0.00000 -0.01850 -0.01769 0.02182 D24 -3.11006 -0.00014 0.00000 0.00192 0.00187 -3.10819 D25 -3.12419 0.00106 0.00000 -0.02865 -0.02733 3.13167 D26 0.00942 0.00035 0.00000 -0.00823 -0.00776 0.00165 D27 0.02216 -0.00045 0.00000 -0.00736 -0.00796 0.01420 D28 -3.13734 -0.00066 0.00000 0.00577 0.00481 -3.13252 D29 -3.11171 0.00024 0.00000 -0.02716 -0.02677 -3.13848 D30 0.01197 0.00003 0.00000 -0.01404 -0.01400 -0.00202 D31 -0.02628 -0.00106 0.00000 -0.00363 -0.00454 -0.03082 D32 3.12103 -0.00056 0.00000 0.01226 0.01167 3.13271 D33 3.13376 -0.00085 0.00000 -0.01708 -0.01768 3.11608 D34 -0.00211 -0.00034 0.00000 -0.00119 -0.00146 -0.00358 D35 -1.57914 -0.00505 0.00000 0.07178 0.07061 -1.50853 D36 1.74148 0.00733 0.00000 -0.14423 -0.14524 1.59624 D37 2.63204 0.00102 0.00000 -0.00245 0.00092 2.63296 D38 -0.33052 0.01341 0.00000 -0.21846 -0.21493 -0.54545 D39 0.62824 -0.01507 0.00000 0.13902 0.13658 0.76481 D40 -2.33433 -0.00269 0.00000 -0.07700 -0.07927 -2.41360 Item Value Threshold Converged? Maximum Force 0.070657 0.000450 NO RMS Force 0.016113 0.000300 NO Maximum Displacement 0.658469 0.001800 NO RMS Displacement 0.165461 0.001200 NO Predicted change in Energy= 5.277745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595666 0.425210 0.199207 2 6 0 -0.854035 -0.968482 0.201530 3 6 0 -2.282706 -1.344725 0.004508 4 6 0 -3.309281 -0.464799 -0.124469 5 6 0 -3.014370 0.944778 -0.097087 6 6 0 -1.709398 1.336190 0.040864 7 6 0 0.733914 1.142584 0.114653 8 6 0 -0.050084 -2.088532 0.212227 9 1 0 -2.451113 -2.424844 -0.000213 10 1 0 -4.341039 -0.778118 -0.236502 11 1 0 -3.824334 1.653778 -0.190314 12 1 0 -1.523727 2.413967 0.048802 13 1 0 0.507532 1.909399 -0.721992 14 1 0 0.145903 -2.814603 -0.531297 15 16 0 2.250784 0.545782 -0.109694 16 8 0 2.961044 0.127179 1.021044 17 8 0 2.729540 0.447505 -1.419032 18 1 0 0.685272 1.860721 1.003046 19 1 0 0.969101 -1.961086 0.581876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417440 0.000000 3 C 2.452892 1.490462 0.000000 4 C 2.874124 2.527490 1.358220 0.000000 5 C 2.491560 2.901169 2.405718 1.440357 0.000000 6 C 1.447534 2.463528 2.741771 2.414647 1.369375 7 C 1.513129 2.643053 3.911372 4.357555 3.759467 8 C 2.572300 1.378755 2.362414 3.656808 4.252486 9 H 3.406649 2.170795 1.093179 2.143285 3.417748 10 H 3.957986 3.519560 2.148456 1.084086 2.178958 11 H 3.476407 3.981515 3.377216 2.181279 1.080469 12 H 2.199790 3.451488 3.834811 3.391979 2.098051 13 H 2.066028 3.314959 4.347707 4.534524 3.704699 14 H 3.402932 2.223753 2.888905 4.198260 4.930397 15 S 2.865700 3.468394 4.913206 5.651178 5.280265 16 O 3.662571 4.053012 5.540466 6.401532 6.133862 17 O 3.698133 4.180102 5.510097 6.243040 5.915008 18 H 2.085102 3.319078 4.481167 4.757708 3.966938 19 H 2.879121 2.110392 3.359689 4.587195 4.977257 6 7 8 9 10 6 C 0.000000 7 C 2.452081 0.000000 8 C 3.809384 3.326302 0.000000 9 H 3.833694 4.783737 2.433758 0.000000 10 H 3.387146 5.437605 4.508973 2.517808 0.000000 11 H 2.151107 4.596950 5.330280 4.307787 2.486610 12 H 1.093682 2.591851 4.740341 4.927123 4.267089 13 H 2.413565 1.157251 4.143327 5.297189 5.564807 14 H 4.582422 4.052448 1.057553 2.679264 4.936276 15 S 4.041095 1.645417 3.512441 5.562773 6.724650 16 O 4.922955 2.610115 3.824977 6.070192 7.464676 17 O 4.756598 2.611101 4.101073 6.091190 7.272799 18 H 2.633509 1.143385 4.094233 5.404582 5.810658 19 H 4.282415 3.147440 1.091614 3.500252 5.501522 11 12 13 14 15 11 H 0.000000 12 H 2.434720 0.000000 13 H 4.371851 2.230409 0.000000 14 H 5.987109 5.519250 4.741660 0.000000 15 S 6.175857 4.214518 2.296364 3.987538 0.000000 16 O 7.059692 5.127165 3.497743 4.357621 1.399381 17 O 6.776290 4.910375 2.749604 4.254950 1.397581 18 H 4.669420 2.469076 1.734854 4.950129 2.327677 19 H 6.053143 5.063541 4.110204 1.626439 2.899201 16 17 18 19 16 O 0.000000 17 O 2.471876 0.000000 18 H 2.860879 3.470256 0.000000 19 H 2.919170 3.592226 3.855405 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615133 -0.399736 0.239224 2 6 0 1.029294 0.951730 0.133648 3 6 0 2.488058 1.147103 -0.101542 4 6 0 3.406510 0.148875 -0.170444 5 6 0 2.954717 -1.211947 -0.033782 6 6 0 1.616205 -1.440846 0.142789 7 6 0 -0.788136 -0.965404 0.218922 8 6 0 0.357285 2.153655 0.064766 9 1 0 2.777310 2.197633 -0.189642 10 1 0 4.465174 0.333449 -0.313297 11 1 0 3.677841 -2.013510 -0.078514 12 1 0 1.310117 -2.486850 0.234039 13 1 0 -0.662970 -1.813428 -0.558521 14 1 0 0.232944 2.839648 -0.730451 15 16 0 -2.231207 -0.218283 -0.039450 16 8 0 -2.871820 0.361854 1.061151 17 8 0 -2.716260 -0.164371 -1.349048 18 1 0 -0.807012 -1.615927 1.159024 19 1 0 -0.663853 2.171062 0.450247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2125474 0.5735354 0.5025322 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 330.1345768367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999447 0.030298 0.002414 0.013489 Ang= 3.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110437254720 A.U. after 21 cycles NFock= 20 Conv=0.96D-08 -V/T= 1.0032 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 -0.004242115 0.000463026 -0.003188593 2 6 -0.030817126 -0.025128747 -0.014402768 3 6 0.004830968 0.000422953 0.001529483 4 6 0.007993157 0.005831443 0.001596360 5 6 0.004100830 -0.009271292 0.000339088 6 6 0.005034874 -0.000645955 0.001302830 7 6 -0.029207292 0.051462591 0.006983456 8 6 0.060865862 0.047817302 -0.009743790 9 1 -0.002028881 0.001547150 -0.000636663 10 1 -0.000117378 -0.001005653 -0.000463232 11 1 -0.000012447 0.000710889 0.000496337 12 1 0.003437468 -0.002199600 0.000229305 13 1 0.000917144 -0.005835386 0.002154049 14 1 -0.027374853 -0.015449415 0.005049130 15 16 -0.001912296 -0.051181102 -0.001740415 16 8 0.005268181 0.006528131 0.004962230 17 8 0.003951529 0.007195398 -0.005692302 18 1 0.003691706 -0.009459320 0.001750487 19 1 -0.004379330 -0.001802410 0.009475008 ------------------------------------------------------------------- Cartesian Forces: Max 0.060865862 RMS 0.016663859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054268740 RMS 0.011527112 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05180 0.00521 0.01074 0.01224 0.01295 Eigenvalues --- 0.01419 0.01599 0.01855 0.02207 0.02456 Eigenvalues --- 0.02716 0.03108 0.03345 0.04516 0.05328 Eigenvalues --- 0.06774 0.08646 0.08706 0.09407 0.09766 Eigenvalues --- 0.10776 0.10910 0.11089 0.11286 0.12666 Eigenvalues --- 0.15545 0.15658 0.15703 0.16557 0.16948 Eigenvalues --- 0.21919 0.23513 0.24841 0.25179 0.26285 Eigenvalues --- 0.26493 0.26552 0.27417 0.28108 0.28202 Eigenvalues --- 0.28501 0.33209 0.41768 0.44907 0.48838 Eigenvalues --- 0.52053 0.52573 0.53249 0.54411 0.61377 Eigenvalues --- 0.70472 Eigenvectors required to have negative eigenvalues: A20 A2 D20 D22 A3 1 0.41222 0.36821 -0.31228 -0.30276 -0.28183 D38 A5 A6 D12 A21 1 -0.21080 0.19410 -0.18319 0.15573 -0.14637 RFO step: Lambda0=5.841819328D-02 Lambda=-5.94040101D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.996 Iteration 1 RMS(Cart)= 0.19518505 RMS(Int)= 0.06214470 Iteration 2 RMS(Cart)= 0.05120051 RMS(Int)= 0.02059797 Iteration 3 RMS(Cart)= 0.02137591 RMS(Int)= 0.00164211 Iteration 4 RMS(Cart)= 0.00112326 RMS(Int)= 0.00124692 Iteration 5 RMS(Cart)= 0.00000270 RMS(Int)= 0.00124692 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00124692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67857 -0.01303 0.00000 0.01229 0.01220 2.69077 R2 2.73544 -0.01772 0.00000 0.01723 0.01713 2.75258 R3 2.85940 -0.01628 0.00000 -0.01550 -0.01550 2.84390 R4 2.81657 -0.01098 0.00000 0.03099 0.03095 2.84752 R5 2.60547 -0.00782 0.00000 -0.08979 -0.08979 2.51568 R6 2.56666 -0.00234 0.00000 -0.02867 -0.02860 2.53806 R7 2.06581 -0.00121 0.00000 -0.00460 -0.00460 2.06121 R8 2.72188 -0.00068 0.00000 0.01194 0.01205 2.73393 R9 2.04863 0.00045 0.00000 0.00144 0.00144 2.05007 R10 2.58774 -0.00277 0.00000 -0.02272 -0.02267 2.56507 R11 2.04179 0.00043 0.00000 -0.00108 -0.00108 2.04071 R12 2.06676 -0.00158 0.00000 0.00272 0.00272 2.06948 R13 2.18689 -0.00560 0.00000 -0.01095 -0.01095 2.17594 R14 3.10939 0.02066 0.00000 0.05078 0.05078 3.16017 R15 2.16068 -0.00474 0.00000 -0.00413 -0.00413 2.15655 R16 1.99849 0.00198 0.00000 0.00556 0.00556 2.00404 R17 2.06285 -0.00109 0.00000 0.00924 0.00924 2.07209 R18 2.64445 0.00473 0.00000 -0.00802 -0.00802 2.63643 R19 2.64104 0.00618 0.00000 -0.00769 -0.00769 2.63336 A1 2.07000 0.01205 0.00000 -0.02924 -0.02894 2.04106 A2 2.24774 -0.03625 0.00000 0.16248 0.16115 2.40889 A3 1.95152 0.02432 0.00000 -0.13952 -0.13843 1.81309 A4 2.00723 0.00294 0.00000 0.00563 0.00464 2.01187 A5 2.33572 -0.03251 0.00000 0.00632 0.00601 2.34172 A6 1.93358 0.02986 0.00000 -0.00510 -0.00561 1.92797 A7 2.18157 -0.01004 0.00000 0.00415 0.00390 2.18547 A8 1.97976 0.00740 0.00000 0.00516 0.00527 1.98503 A9 2.12148 0.00265 0.00000 -0.00951 -0.00936 2.11211 A10 2.06855 0.00414 0.00000 -0.00064 -0.00075 2.06779 A11 2.14351 -0.00300 0.00000 0.00459 0.00463 2.14813 A12 2.07108 -0.00113 0.00000 -0.00406 -0.00402 2.06705 A13 2.06776 0.00200 0.00000 -0.00475 -0.00488 2.06288 A14 2.07950 -0.00043 0.00000 -0.00239 -0.00238 2.07712 A15 2.13591 -0.00157 0.00000 0.00720 0.00723 2.14314 A16 2.17044 -0.01109 0.00000 0.02634 0.02583 2.19628 A17 2.08147 0.00165 0.00000 -0.02691 -0.02672 2.05475 A18 2.03107 0.00943 0.00000 0.00012 0.00017 2.03123 A19 1.75448 0.01740 0.00000 0.00312 0.00277 1.75725 A20 2.27275 -0.05427 0.00000 0.07386 0.07410 2.34685 A21 1.78951 0.02107 0.00000 -0.00677 -0.00568 1.78383 A22 1.89874 0.01448 0.00000 -0.02897 -0.03024 1.86850 A23 1.70846 0.00003 0.00000 0.02295 0.02205 1.73051 A24 1.95300 0.01419 0.00000 -0.06797 -0.06774 1.88526 A25 2.29207 -0.00444 0.00000 0.04263 0.04085 2.33292 A26 2.04002 0.00774 0.00000 0.03609 0.03417 2.07419 A27 1.71652 0.01087 0.00000 -0.01190 -0.01412 1.70240 A28 2.05582 0.00045 0.00000 0.00199 -0.00053 2.05529 A29 2.05900 -0.00164 0.00000 0.01074 0.00822 2.06722 A30 2.16773 0.00163 0.00000 -0.01720 -0.01976 2.14797 D1 0.02314 -0.00141 0.00000 -0.06433 -0.06296 -0.03982 D2 3.02676 0.00449 0.00000 0.00590 0.00658 3.03333 D3 -2.92401 -0.00545 0.00000 -0.00376 -0.00089 -2.92489 D4 0.07961 0.00046 0.00000 0.06647 0.06864 0.14826 D5 0.01061 0.00180 0.00000 0.04478 0.04320 0.05381 D6 3.12967 0.00140 0.00000 0.01993 0.01775 -3.13577 D7 2.98925 -0.00122 0.00000 0.02486 0.03044 3.01969 D8 -0.17487 -0.00162 0.00000 0.00000 0.00499 -0.16988 D9 2.28610 -0.00086 0.00000 0.15913 0.15885 2.44495 D10 0.08901 0.00175 0.00000 0.13843 0.13737 0.22638 D11 -2.24095 0.00857 0.00000 0.18249 0.18139 -2.05956 D12 -0.67173 -0.00408 0.00000 0.20888 0.21022 -0.46151 D13 -2.86882 -0.00147 0.00000 0.18818 0.18875 -2.68007 D14 1.08440 0.00535 0.00000 0.23224 0.23277 1.31717 D15 -0.04048 0.00062 0.00000 0.05449 0.05515 0.01467 D16 3.13059 0.00026 0.00000 0.06183 0.06185 -3.09074 D17 -3.07574 0.00062 0.00000 -0.00035 0.00120 -3.07454 D18 0.09533 0.00026 0.00000 0.00699 0.00790 0.10323 D19 -1.91506 -0.02281 0.00000 -0.56160 -0.56159 -2.47665 D20 0.38002 0.00473 0.00000 -0.46449 -0.46351 -0.08350 D21 1.09281 -0.01843 0.00000 -0.49295 -0.49393 0.59888 D22 -2.89530 0.00911 0.00000 -0.39584 -0.39585 2.99204 D23 0.02182 0.00040 0.00000 -0.01719 -0.01753 0.00429 D24 -3.10819 -0.00031 0.00000 -0.00658 -0.00688 -3.11507 D25 3.13167 0.00084 0.00000 -0.02484 -0.02443 3.10723 D26 0.00165 0.00013 0.00000 -0.01423 -0.01378 -0.01212 D27 0.01420 -0.00031 0.00000 -0.00918 -0.00953 0.00468 D28 -3.13252 -0.00036 0.00000 0.00439 0.00489 -3.12763 D29 -3.13848 0.00035 0.00000 -0.01928 -0.01962 3.12508 D30 -0.00202 0.00030 0.00000 -0.00571 -0.00521 -0.00723 D31 -0.03082 -0.00074 0.00000 -0.00504 -0.00408 -0.03490 D32 3.13271 -0.00028 0.00000 0.01949 0.02139 -3.12908 D33 3.11608 -0.00069 0.00000 -0.01905 -0.01904 3.09704 D34 -0.00358 -0.00023 0.00000 0.00548 0.00643 0.00285 D35 -1.50853 -0.00553 0.00000 0.01676 0.01684 -1.49169 D36 1.59624 0.00709 0.00000 -0.11194 -0.11160 1.48464 D37 2.63296 0.00005 0.00000 -0.02282 -0.02224 2.61073 D38 -0.54545 0.01268 0.00000 -0.15152 -0.15067 -0.69613 D39 0.76481 -0.01437 0.00000 -0.00213 -0.00319 0.76163 D40 -2.41360 -0.00175 0.00000 -0.13083 -0.13162 -2.54523 Item Value Threshold Converged? Maximum Force 0.054269 0.000450 NO RMS Force 0.011527 0.000300 NO Maximum Displacement 0.824894 0.001800 NO RMS Displacement 0.230406 0.001200 NO Predicted change in Energy=-7.850020D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524500 0.308233 0.239074 2 6 0 -0.866462 -1.073966 0.231053 3 6 0 -2.327115 -1.374023 0.014185 4 6 0 -3.286146 -0.454198 -0.180893 5 6 0 -2.909928 0.942714 -0.192820 6 6 0 -1.601762 1.256129 -0.011304 7 6 0 0.719674 1.153195 0.185464 8 6 0 -0.166090 -2.203295 0.310411 9 1 0 -2.568943 -2.436516 0.062669 10 1 0 -4.332867 -0.708356 -0.310022 11 1 0 -3.676041 1.690217 -0.335940 12 1 0 -1.351989 2.322386 -0.013612 13 1 0 0.369386 2.005330 -0.505199 14 1 0 -0.250200 -3.151452 -0.157101 15 16 0 2.323998 0.854042 -0.179507 16 8 0 3.148539 0.391711 0.846551 17 8 0 2.717372 0.884020 -1.516008 18 1 0 0.681556 1.702468 1.185055 19 1 0 0.928854 -2.146735 0.325103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423896 0.000000 3 C 2.475880 1.506841 0.000000 4 C 2.895577 2.531538 1.343084 0.000000 5 C 2.505866 2.902141 2.397873 1.446736 0.000000 6 C 1.456602 2.455350 2.728459 2.406476 1.357378 7 C 1.504926 2.734621 3.962208 4.331804 3.655327 8 C 2.537976 1.331241 2.333553 3.610467 4.204671 9 H 3.427028 2.187084 1.090744 2.122095 3.405986 10 H 3.979777 3.527378 2.138052 1.084848 2.182779 11 H 3.488944 3.981949 3.366268 2.185080 1.079895 12 H 2.192122 3.439594 3.822968 3.387974 2.088728 13 H 2.057453 3.398743 4.354412 4.417847 3.461306 14 H 3.493081 2.201452 2.739008 4.061122 4.882379 15 S 2.930369 3.750309 5.160876 5.760661 5.234695 16 O 3.723871 4.318250 5.813212 6.570873 6.171622 17 O 3.731163 4.441824 5.734727 6.294092 5.781071 18 H 2.072038 3.318896 4.459578 4.718017 3.921037 19 H 2.854209 2.093523 3.360816 4.570223 4.954713 6 7 8 9 10 6 C 0.000000 7 C 2.332033 0.000000 8 C 3.759291 3.473645 0.000000 9 H 3.817923 4.869919 2.426824 0.000000 10 H 3.377480 5.407315 4.470102 2.497371 0.000000 11 H 2.143934 4.458986 5.281757 4.291210 2.487016 12 H 1.095124 2.387137 4.689684 4.912632 4.261325 13 H 2.165793 1.151456 4.320241 5.355955 5.432622 14 H 4.612455 4.425832 1.060493 2.436391 4.760281 15 S 3.949881 1.672290 3.973395 5.901467 6.839005 16 O 4.903926 2.629882 4.243615 6.426737 7.649788 17 O 4.588847 2.637851 4.602355 6.439201 7.327751 18 H 2.616111 1.141200 4.091270 5.381142 5.761230 19 H 4.254018 3.309501 1.096502 3.519578 5.491632 11 12 13 14 15 11 H 0.000000 12 H 2.429969 0.000000 13 H 4.061209 1.818052 0.000000 14 H 5.933812 5.585466 5.205522 0.000000 15 S 6.060044 3.961873 2.291735 4.761406 0.000000 16 O 7.046935 4.972136 3.486357 5.011262 1.395139 17 O 6.551201 4.570097 2.791435 5.190197 1.393512 18 H 4.615434 2.440575 1.745319 5.121532 2.297710 19 H 6.030276 5.028918 4.271072 1.622388 3.347496 16 17 18 19 16 O 0.000000 17 O 2.451521 0.000000 18 H 2.814014 3.479963 0.000000 19 H 3.412129 3.971645 3.951840 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580057 -0.230281 0.308888 2 6 0 1.208097 1.030768 0.102008 3 6 0 2.692498 0.976290 -0.151287 4 6 0 3.427867 -0.146155 -0.208084 5 6 0 2.762680 -1.416898 -0.018923 6 6 0 1.423376 -1.413089 0.201818 7 6 0 -0.816491 -0.787240 0.374118 8 6 0 0.766723 2.283680 0.014818 9 1 0 3.156253 1.957934 -0.256309 10 1 0 4.500674 -0.143647 -0.369257 11 1 0 3.347771 -2.324027 -0.049873 12 1 0 0.952351 -2.390106 0.353049 13 1 0 -0.675107 -1.783967 -0.184807 14 1 0 1.037671 3.115412 -0.584727 15 16 0 -2.329901 -0.205548 -0.035487 16 8 0 -3.008091 0.563982 0.910185 17 8 0 -2.757843 -0.339894 -1.354840 18 1 0 -0.868263 -1.184198 1.442800 19 1 0 -0.314309 2.466209 0.034005 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1347829 0.5527084 0.4803950 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 328.1550839604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998717 0.040350 0.003153 0.030428 Ang= 5.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.116099982861 A.U. after 18 cycles NFock= 17 Conv=0.82D-08 -V/T= 1.0034 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 -0.003140715 0.019812067 -0.014785188 2 6 -0.045082096 0.005646861 -0.005224784 3 6 0.010516244 -0.005129870 0.006849670 4 6 -0.001089870 0.011087847 0.000314682 5 6 -0.002973326 -0.009575046 0.000099190 6 6 -0.003513290 -0.000099501 0.000491664 7 6 -0.036755810 0.025080331 0.027838998 8 6 0.074693072 -0.000640348 -0.026472662 9 1 -0.000980870 -0.000018136 -0.001343047 10 1 -0.000367966 -0.000706297 -0.000987045 11 1 -0.000813885 0.000993075 0.000205403 12 1 0.000917211 0.000295015 -0.000693997 13 1 0.005851634 -0.001566812 -0.000892023 14 1 -0.023362027 -0.008996871 0.011392914 15 16 0.009048114 -0.034103060 -0.011087925 16 8 0.009430508 -0.001155470 0.017637087 17 8 0.002523503 0.005333188 -0.018461570 18 1 0.006266691 -0.008082931 0.001065952 19 1 -0.001167124 0.001825958 0.014052680 ------------------------------------------------------------------- Cartesian Forces: Max 0.074693072 RMS 0.016449417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057594267 RMS 0.013790385 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02077 0.00114 0.00669 0.01214 0.01294 Eigenvalues --- 0.01545 0.01562 0.01855 0.02239 0.02510 Eigenvalues --- 0.02732 0.03109 0.03345 0.04582 0.05270 Eigenvalues --- 0.07749 0.08562 0.08698 0.09421 0.09693 Eigenvalues --- 0.10815 0.10909 0.11090 0.11292 0.12577 Eigenvalues --- 0.15560 0.15694 0.15734 0.16676 0.17129 Eigenvalues --- 0.21892 0.23471 0.24871 0.25163 0.26291 Eigenvalues --- 0.26493 0.26552 0.27435 0.28157 0.28218 Eigenvalues --- 0.28492 0.33252 0.41984 0.44932 0.48839 Eigenvalues --- 0.52076 0.52635 0.53259 0.54639 0.61441 Eigenvalues --- 0.70611 Eigenvectors required to have negative eigenvalues: D19 D21 A20 A2 D39 1 0.42423 0.38188 0.38156 0.28572 0.21536 A3 A5 A6 D11 D14 1 -0.21514 0.20090 -0.18600 -0.18534 -0.16674 RFO step: Lambda0=9.236460796D-02 Lambda=-5.40230175D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11442080 RMS(Int)= 0.06723136 Iteration 2 RMS(Cart)= 0.04046817 RMS(Int)= 0.03221446 Iteration 3 RMS(Cart)= 0.02944360 RMS(Int)= 0.00394552 Iteration 4 RMS(Cart)= 0.00300224 RMS(Int)= 0.00256648 Iteration 5 RMS(Cart)= 0.00003481 RMS(Int)= 0.00256625 Iteration 6 RMS(Cart)= 0.00000037 RMS(Int)= 0.00256625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69077 -0.00628 0.00000 -0.03463 -0.03457 2.65620 R2 2.75258 -0.00111 0.00000 0.03121 0.03123 2.78381 R3 2.84390 -0.01172 0.00000 0.05414 0.05414 2.89803 R4 2.84752 -0.00929 0.00000 0.03345 0.03350 2.88102 R5 2.51568 0.03296 0.00000 0.04913 0.04913 2.56481 R6 2.53806 0.00863 0.00000 -0.02743 -0.02744 2.51062 R7 2.06121 0.00018 0.00000 0.00807 0.00807 2.06928 R8 2.73393 0.00013 0.00000 0.01763 0.01756 2.75149 R9 2.05007 0.00064 0.00000 -0.00162 -0.00162 2.04845 R10 2.56507 0.00532 0.00000 -0.02597 -0.02603 2.53904 R11 2.04071 0.00124 0.00000 0.00112 0.00112 2.04183 R12 2.06948 0.00050 0.00000 0.00324 0.00324 2.07273 R13 2.17594 -0.00240 0.00000 0.03144 0.03144 2.20738 R14 3.16017 0.02810 0.00000 -0.07390 -0.07390 3.08627 R15 2.15655 -0.00317 0.00000 0.01230 0.01230 2.16886 R16 2.00404 0.00487 0.00000 -0.01236 -0.01236 1.99168 R17 2.07209 -0.00088 0.00000 0.00088 0.00088 2.07297 R18 2.63643 0.01893 0.00000 0.00071 0.00071 2.63714 R19 2.63336 0.01853 0.00000 0.00451 0.00451 2.63786 A1 2.04106 0.00696 0.00000 -0.01014 -0.01010 2.03096 A2 2.40889 -0.05759 0.00000 0.01446 0.01447 2.42337 A3 1.81309 0.05010 0.00000 -0.00197 -0.00215 1.81093 A4 2.01187 0.00526 0.00000 -0.00634 -0.00631 2.00556 A5 2.34172 -0.03369 0.00000 0.06572 0.06521 2.40694 A6 1.92797 0.02862 0.00000 -0.06144 -0.06155 1.86642 A7 2.18547 -0.00796 0.00000 0.01935 0.01939 2.20485 A8 1.98503 0.00518 0.00000 -0.02829 -0.02831 1.95672 A9 2.11211 0.00278 0.00000 0.00919 0.00914 2.12126 A10 2.06779 0.00339 0.00000 -0.01523 -0.01529 2.05250 A11 2.14813 -0.00222 0.00000 0.01662 0.01666 2.16479 A12 2.06705 -0.00115 0.00000 -0.00137 -0.00134 2.06571 A13 2.06288 0.00245 0.00000 -0.00277 -0.00288 2.05999 A14 2.07712 -0.00104 0.00000 -0.00537 -0.00531 2.07181 A15 2.14314 -0.00140 0.00000 0.00817 0.00822 2.15137 A16 2.19628 -0.01021 0.00000 0.01553 0.01552 2.21180 A17 2.05475 0.00433 0.00000 0.00575 0.00573 2.06049 A18 2.03123 0.00591 0.00000 -0.02089 -0.02090 2.01033 A19 1.75725 0.02277 0.00000 -0.05517 -0.05349 1.70376 A20 2.34685 -0.05380 0.00000 0.10962 0.10612 2.45297 A21 1.78383 0.02087 0.00000 -0.04102 -0.04791 1.73592 A22 1.86850 0.00976 0.00000 -0.03508 -0.03219 1.83631 A23 1.73051 0.00047 0.00000 -0.09107 -0.09211 1.63839 A24 1.88526 0.01303 0.00000 0.04676 0.04182 1.92708 A25 2.33292 -0.01056 0.00000 -0.00332 -0.01149 2.32143 A26 2.07419 0.00850 0.00000 -0.07462 -0.08520 1.98898 A27 1.70240 0.01224 0.00000 -0.08197 -0.09584 1.60656 A28 2.05529 -0.00318 0.00000 0.02644 0.02479 2.08009 A29 2.06722 -0.00299 0.00000 0.00087 -0.00077 2.06645 A30 2.14797 0.00709 0.00000 -0.04416 -0.04587 2.10210 D1 -0.03982 -0.00228 0.00000 0.01300 0.01269 -0.02713 D2 3.03333 0.00310 0.00000 -0.03348 -0.03476 2.99857 D3 -2.92489 -0.00836 0.00000 -0.00051 -0.00046 -2.92536 D4 0.14826 -0.00298 0.00000 -0.04699 -0.04791 0.10034 D5 0.05381 0.00285 0.00000 -0.00891 -0.00912 0.04469 D6 -3.13577 0.00359 0.00000 0.00052 0.00066 -3.13510 D7 3.01969 -0.00660 0.00000 0.00317 0.00260 3.02230 D8 -0.16988 -0.00586 0.00000 0.01260 0.01238 -0.15750 D9 2.44495 -0.00121 0.00000 -0.17511 -0.17695 2.26799 D10 0.22638 0.00351 0.00000 -0.14670 -0.14684 0.07955 D11 -2.05956 0.01020 0.00000 -0.29495 -0.29333 -2.35290 D12 -0.46151 -0.00465 0.00000 -0.18633 -0.18793 -0.64944 D13 -2.68007 0.00007 0.00000 -0.15792 -0.15782 -2.83789 D14 1.31717 0.00676 0.00000 -0.30617 -0.30431 1.01285 D15 0.01467 0.00039 0.00000 -0.01389 -0.01354 0.00112 D16 -3.09074 0.00021 0.00000 -0.02186 -0.02121 -3.11195 D17 -3.07454 -0.00145 0.00000 0.01711 0.01519 -3.05935 D18 0.10323 -0.00163 0.00000 0.00914 0.00753 0.11076 D19 -2.47665 -0.01785 0.00000 0.65354 0.64957 -1.82708 D20 -0.08350 0.00786 0.00000 0.31005 0.31428 0.23078 D21 0.59888 -0.01320 0.00000 0.61000 0.60578 1.20466 D22 2.99204 0.01251 0.00000 0.26652 0.27049 -3.02066 D23 0.00429 0.00064 0.00000 0.00975 0.00929 0.01359 D24 -3.11507 -0.00043 0.00000 0.00826 0.00819 -3.10688 D25 3.10723 0.00086 0.00000 0.01757 0.01694 3.12418 D26 -0.01212 -0.00021 0.00000 0.01608 0.01583 0.00371 D27 0.00468 0.00015 0.00000 -0.00444 -0.00426 0.00041 D28 -3.12763 -0.00105 0.00000 -0.00815 -0.00791 -3.13555 D29 3.12508 0.00115 0.00000 -0.00277 -0.00297 3.12211 D30 -0.00723 -0.00005 0.00000 -0.00648 -0.00662 -0.01385 D31 -0.03490 -0.00174 0.00000 0.00432 0.00449 -0.03041 D32 -3.12908 -0.00244 0.00000 -0.00564 -0.00566 -3.13474 D33 3.09704 -0.00049 0.00000 0.00810 0.00824 3.10528 D34 0.00285 -0.00119 0.00000 -0.00186 -0.00191 0.00094 D35 -1.49169 -0.00259 0.00000 0.12972 0.12765 -1.36405 D36 1.48464 0.00408 0.00000 0.01674 0.01495 1.49959 D37 2.61073 0.00067 0.00000 0.15996 0.15931 2.77004 D38 -0.69613 0.00733 0.00000 0.04699 0.04661 -0.64951 D39 0.76163 -0.00939 0.00000 0.25850 0.26080 1.02243 D40 -2.54523 -0.00272 0.00000 0.14552 0.14810 -2.39712 Item Value Threshold Converged? Maximum Force 0.057594 0.000450 NO RMS Force 0.013790 0.000300 NO Maximum Displacement 0.634103 0.001800 NO RMS Displacement 0.147383 0.001200 NO Predicted change in Energy= 3.932367D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508521 0.254525 0.219426 2 6 0 -0.876556 -1.102023 0.226258 3 6 0 -2.368041 -1.363634 0.049230 4 6 0 -3.315158 -0.445103 -0.106806 5 6 0 -2.903463 0.951333 -0.128878 6 6 0 -1.595513 1.226228 0.008847 7 6 0 0.764117 1.105290 0.127556 8 6 0 -0.262284 -2.312158 0.244586 9 1 0 -2.607062 -2.431417 0.091296 10 1 0 -4.371105 -0.672069 -0.199013 11 1 0 -3.659796 1.713535 -0.249146 12 1 0 -1.338391 2.292375 -0.007775 13 1 0 0.408188 1.825275 -0.720607 14 1 0 -0.101433 -3.047966 -0.492654 15 16 0 2.374397 0.945737 -0.093427 16 8 0 3.170101 0.531362 0.975500 17 8 0 2.863607 0.896817 -1.399876 18 1 0 0.547788 1.859412 0.965256 19 1 0 0.806464 -2.265615 0.487385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405602 0.000000 3 C 2.470874 1.524568 0.000000 4 C 2.910862 2.547402 1.328562 0.000000 5 C 2.518453 2.907016 2.382745 1.456026 0.000000 6 C 1.473127 2.446410 2.702928 2.400813 1.343603 7 C 1.533574 2.752050 3.989001 4.370255 3.679756 8 C 2.578590 1.357237 2.317773 3.595749 4.214935 9 H 3.410949 2.186356 1.095016 2.118038 3.402841 10 H 3.994149 3.546490 2.133578 1.083993 2.189595 11 H 3.504112 3.987455 3.350616 2.190606 1.080488 12 H 2.212044 3.433657 3.798662 3.378047 2.064586 13 H 2.047260 3.334096 4.297585 4.403938 3.475766 14 H 3.402826 2.214576 2.875435 4.153529 4.896744 15 S 2.981085 3.855413 5.276766 5.857102 5.277982 16 O 3.765707 4.427724 5.926213 6.647064 6.187423 17 O 3.795514 4.541860 5.880449 6.453674 5.905718 18 H 2.060998 3.368229 4.441755 4.624117 3.732676 19 H 2.855187 2.062690 3.329119 4.544788 4.948949 6 7 8 9 10 6 C 0.000000 7 C 2.365707 0.000000 8 C 3.788568 3.570174 0.000000 9 H 3.795839 4.886149 2.352808 0.000000 10 H 3.369073 5.443910 4.446244 2.508272 0.000000 11 H 2.136654 4.481391 5.290847 4.290078 2.489896 12 H 1.096840 2.418269 4.735337 4.892193 4.245216 13 H 2.214899 1.168095 4.301103 5.279237 5.417604 14 H 4.555493 4.287584 1.053950 2.645621 4.895019 15 S 3.981120 1.633185 4.204785 6.021148 6.937596 16 O 4.912060 2.614797 4.516758 6.552518 7.726417 17 O 4.687938 2.604682 4.772103 6.574873 7.499636 18 H 2.430921 1.147710 4.310171 5.397045 5.653267 19 H 4.265145 3.390320 1.096969 3.440427 5.460564 11 12 13 14 15 11 H 0.000000 12 H 2.404629 0.000000 13 H 4.096737 1.943411 0.000000 14 H 5.949213 5.503128 4.905116 0.000000 15 S 6.084837 3.950387 2.243417 4.715801 0.000000 16 O 7.038805 4.939078 3.489864 5.066557 1.395513 17 O 6.674278 4.641369 2.711554 5.017552 1.395897 18 H 4.381760 2.166083 1.691977 5.160363 2.300458 19 H 6.026905 5.061705 4.284069 1.548169 3.620571 16 17 18 19 16 O 0.000000 17 O 2.422789 0.000000 18 H 2.939446 3.447238 0.000000 19 H 3.694335 4.218361 4.160663 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586904 -0.192137 0.243605 2 6 0 1.261386 1.032765 0.100756 3 6 0 2.768841 0.916712 -0.095248 4 6 0 3.472113 -0.209493 -0.141597 5 6 0 2.745569 -1.464383 -0.009694 6 6 0 1.412647 -1.408470 0.149874 7 6 0 -0.850718 -0.726065 0.239732 8 6 0 0.946955 2.347513 -0.020335 9 1 0 3.251230 1.896783 -0.171544 10 1 0 4.549781 -0.247676 -0.252122 11 1 0 3.300567 -2.390969 -0.039184 12 1 0 0.913557 -2.379917 0.251160 13 1 0 -0.689880 -1.598413 -0.520258 14 1 0 0.947341 3.014588 -0.836314 15 16 0 -2.383449 -0.219287 -0.007660 16 8 0 -3.038669 0.485187 1.003211 17 8 0 -2.874103 -0.201598 -1.314364 18 1 0 -0.799408 -1.412737 1.157929 19 1 0 -0.098004 2.579579 0.219550 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1431272 0.5330208 0.4647941 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 326.8272405673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 -0.014681 -0.002109 0.007818 Ang= -1.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.164227551632 A.U. after 18 cycles NFock= 17 Conv=0.85D-08 -V/T= 1.0048 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 -0.005596535 0.024367917 -0.004129628 2 6 -0.052239172 -0.016481611 -0.014750382 3 6 0.028110269 -0.018395342 0.005632877 4 6 -0.010053994 0.027492167 -0.001657368 5 6 -0.017814252 -0.018546988 -0.000991689 6 6 0.019617769 0.003431216 0.002913873 7 6 -0.055320620 0.040330507 0.008939646 8 6 0.081837687 0.032564934 -0.014162686 9 1 -0.001468409 0.000645507 -0.000935896 10 1 -0.000570626 -0.000727063 -0.000800170 11 1 -0.000845663 0.000981388 0.000321081 12 1 0.003194635 -0.000934704 0.000154040 13 1 0.003786623 -0.006509421 -0.000995063 14 1 -0.033457852 -0.019404164 0.003210980 15 16 0.018886664 -0.047936662 -0.005359742 16 8 0.008152550 0.003057180 0.020232621 17 8 0.002435358 0.007921050 -0.019331921 18 1 0.009435838 -0.010661177 0.006843920 19 1 0.001909731 -0.001194734 0.014865506 ------------------------------------------------------------------- Cartesian Forces: Max 0.081837687 RMS 0.021085175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059639230 RMS 0.015273147 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01177 0.00657 0.01200 0.01274 0.01469 Eigenvalues --- 0.01566 0.01735 0.01851 0.02216 0.02497 Eigenvalues --- 0.02732 0.03108 0.03344 0.04445 0.05038 Eigenvalues --- 0.06587 0.08258 0.08518 0.09432 0.09950 Eigenvalues --- 0.10822 0.10909 0.11090 0.11293 0.12567 Eigenvalues --- 0.15551 0.15691 0.15728 0.16627 0.17105 Eigenvalues --- 0.21909 0.23288 0.24879 0.25118 0.26288 Eigenvalues --- 0.26494 0.26544 0.27441 0.28169 0.28244 Eigenvalues --- 0.28489 0.33090 0.41948 0.44930 0.48839 Eigenvalues --- 0.52108 0.52683 0.53260 0.54627 0.61466 Eigenvalues --- 0.70610 Eigenvectors required to have negative eigenvalues: D38 D22 D20 A20 D12 1 -0.32049 -0.30960 -0.30178 0.29397 0.28561 D14 D9 D40 A2 D21 1 0.23994 0.22536 -0.20775 0.20671 -0.20642 RFO step: Lambda0=5.714605412D-02 Lambda=-1.09756023D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.857 Iteration 1 RMS(Cart)= 0.15688168 RMS(Int)= 0.04369771 Iteration 2 RMS(Cart)= 0.05208212 RMS(Int)= 0.00514154 Iteration 3 RMS(Cart)= 0.00526664 RMS(Int)= 0.00123609 Iteration 4 RMS(Cart)= 0.00008556 RMS(Int)= 0.00123313 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65620 -0.00492 0.00000 0.02128 0.02118 2.67739 R2 2.78381 -0.01259 0.00000 -0.00866 -0.00866 2.77514 R3 2.89803 -0.01875 0.00000 -0.06277 -0.06277 2.83527 R4 2.88102 -0.01548 0.00000 -0.01205 -0.01202 2.86899 R5 2.56481 0.01214 0.00000 0.02425 0.02425 2.58906 R6 2.51062 0.02550 0.00000 0.00735 0.00742 2.51803 R7 2.06928 -0.00034 0.00000 -0.00315 -0.00315 2.06613 R8 2.75149 -0.00318 0.00000 0.00732 0.00735 2.75884 R9 2.04845 0.00078 0.00000 0.00021 0.00021 2.04866 R10 2.53904 0.01974 0.00000 0.00453 0.00451 2.54355 R11 2.04183 0.00125 0.00000 0.00144 0.00144 2.04327 R12 2.07273 -0.00016 0.00000 0.00484 0.00484 2.07757 R13 2.20738 -0.00444 0.00000 -0.02120 -0.02120 2.18618 R14 3.08627 0.03328 0.00000 0.11160 0.11160 3.19787 R15 2.16886 -0.00379 0.00000 0.00208 0.00208 2.17093 R16 1.99168 0.00619 0.00000 0.02770 0.02770 2.01938 R17 2.07297 0.00510 0.00000 0.00026 0.00026 2.07323 R18 2.63714 0.01924 0.00000 0.02612 0.02612 2.66326 R19 2.63786 0.01867 0.00000 0.02141 0.02141 2.65927 A1 2.03096 0.01328 0.00000 -0.01411 -0.01497 2.01599 A2 2.42337 -0.05907 0.00000 -0.08976 -0.08911 2.33425 A3 1.81093 0.04528 0.00000 0.09533 0.09443 1.90536 A4 2.00556 0.00584 0.00000 0.02376 0.02334 2.02890 A5 2.40694 -0.04001 0.00000 -0.07120 -0.07115 2.33579 A6 1.86642 0.03444 0.00000 0.04886 0.04919 1.91562 A7 2.20485 -0.01154 0.00000 -0.02102 -0.02127 2.18358 A8 1.95672 0.00750 0.00000 0.01593 0.01594 1.97265 A9 2.12126 0.00404 0.00000 0.00567 0.00568 2.12693 A10 2.05250 0.00383 0.00000 0.00578 0.00561 2.05810 A11 2.16479 -0.00246 0.00000 0.00163 0.00168 2.16647 A12 2.06571 -0.00135 0.00000 -0.00716 -0.00712 2.05859 A13 2.05999 0.00230 0.00000 0.00660 0.00637 2.06636 A14 2.07181 -0.00103 0.00000 -0.00786 -0.00774 2.06407 A15 2.15137 -0.00127 0.00000 0.00123 0.00134 2.15270 A16 2.21180 -0.01381 0.00000 -0.00293 -0.00312 2.20867 A17 2.06049 0.00342 0.00000 -0.00839 -0.00837 2.05212 A18 2.01033 0.01039 0.00000 0.01091 0.01103 2.02136 A19 1.70376 0.02008 0.00000 0.10550 0.10620 1.80996 A20 2.45297 -0.05964 0.00000 -0.04935 -0.05099 2.40198 A21 1.73592 0.02742 0.00000 0.03296 0.02868 1.76460 A22 1.83631 0.01410 0.00000 -0.00777 -0.00652 1.82979 A23 1.63839 0.00400 0.00000 0.00878 0.00724 1.64564 A24 1.92708 0.01496 0.00000 -0.05237 -0.05518 1.87190 A25 2.32143 0.00160 0.00000 -0.05806 -0.05781 2.26362 A26 1.98898 0.00934 0.00000 0.05174 0.05203 2.04101 A27 1.60656 0.01207 0.00000 0.07025 0.07061 1.67717 A28 2.08009 -0.00345 0.00000 -0.05025 -0.05423 2.02585 A29 2.06645 -0.00412 0.00000 -0.01896 -0.02293 2.04352 A30 2.10210 0.01018 0.00000 0.03078 0.02637 2.12847 D1 -0.02713 -0.00234 0.00000 -0.06880 -0.06916 -0.09629 D2 2.99857 0.00430 0.00000 -0.04474 -0.04491 2.95366 D3 -2.92536 -0.00779 0.00000 -0.02706 -0.02957 -2.95492 D4 0.10034 -0.00115 0.00000 -0.00301 -0.00532 0.09503 D5 0.04469 0.00319 0.00000 0.06323 0.06292 0.10761 D6 -3.13510 0.00343 0.00000 0.04987 0.05020 -3.08490 D7 3.02230 -0.00619 0.00000 0.01455 0.01170 3.03400 D8 -0.15750 -0.00596 0.00000 0.00119 -0.00101 -0.15852 D9 2.26799 -0.00103 0.00000 0.25629 0.25489 2.52288 D10 0.07955 0.00190 0.00000 0.15432 0.15390 0.23344 D11 -2.35290 0.01078 0.00000 0.28917 0.29001 -2.06288 D12 -0.64944 -0.00501 0.00000 0.30153 0.30078 -0.34866 D13 -2.83789 -0.00207 0.00000 0.19956 0.19979 -2.63810 D14 1.01285 0.00681 0.00000 0.33440 0.33590 1.34876 D15 0.00112 0.00011 0.00000 0.04542 0.04542 0.04654 D16 -3.11195 0.00001 0.00000 0.02204 0.02248 -3.08947 D17 -3.05935 -0.00008 0.00000 0.03624 0.03450 -3.02485 D18 0.11076 -0.00017 0.00000 0.01285 0.01157 0.12233 D19 -1.82708 -0.02698 0.00000 -0.42285 -0.42283 -2.24991 D20 0.23078 0.00711 0.00000 -0.29505 -0.29524 -0.06445 D21 1.20466 -0.02154 0.00000 -0.40048 -0.40030 0.80436 D22 -3.02066 0.01255 0.00000 -0.27268 -0.27271 2.98982 D23 0.01359 0.00095 0.00000 -0.00241 -0.00223 0.01136 D24 -3.10688 -0.00021 0.00000 -0.01647 -0.01630 -3.12317 D25 3.12418 0.00107 0.00000 0.02311 0.02272 -3.13629 D26 0.00371 -0.00009 0.00000 0.00904 0.00865 0.01236 D27 0.00041 0.00002 0.00000 -0.01144 -0.01117 -0.01076 D28 -3.13555 -0.00104 0.00000 -0.00545 -0.00582 -3.14137 D29 3.12211 0.00109 0.00000 0.00191 0.00211 3.12422 D30 -0.01385 0.00003 0.00000 0.00790 0.00746 -0.00639 D31 -0.03041 -0.00192 0.00000 -0.01996 -0.02072 -0.05113 D32 -3.13474 -0.00204 0.00000 -0.00657 -0.00784 3.14060 D33 3.10528 -0.00081 0.00000 -0.02627 -0.02640 3.07888 D34 0.00094 -0.00092 0.00000 -0.01288 -0.01352 -0.01257 D35 -1.36405 -0.00454 0.00000 0.02601 0.02413 -1.33992 D36 1.49959 0.00737 0.00000 -0.11991 -0.12066 1.37893 D37 2.77004 0.00041 0.00000 -0.10981 -0.11041 2.65963 D38 -0.64951 0.01232 0.00000 -0.25573 -0.25519 -0.90471 D39 1.02243 -0.01522 0.00000 -0.09838 -0.09760 0.92483 D40 -2.39712 -0.00331 0.00000 -0.24431 -0.24239 -2.63951 Item Value Threshold Converged? Maximum Force 0.059639 0.000450 NO RMS Force 0.015273 0.000300 NO Maximum Displacement 0.658286 0.001800 NO RMS Displacement 0.178950 0.001200 NO Predicted change in Energy=-3.969915D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551437 0.370657 0.253152 2 6 0 -0.868692 -1.010162 0.260076 3 6 0 -2.333824 -1.363375 0.076841 4 6 0 -3.312978 -0.485189 -0.136621 5 6 0 -2.957958 0.928701 -0.215564 6 6 0 -1.666797 1.274248 -0.056868 7 6 0 0.735928 1.139002 0.194711 8 6 0 -0.118854 -2.155740 0.309933 9 1 0 -2.526169 -2.437671 0.142439 10 1 0 -4.357215 -0.753907 -0.249078 11 1 0 -3.748225 1.646130 -0.388411 12 1 0 -1.446999 2.349278 -0.125296 13 1 0 0.470992 2.069842 -0.439098 14 1 0 -0.149122 -3.019210 -0.318901 15 16 0 2.362906 0.827785 -0.151366 16 8 0 3.099500 0.183012 0.862499 17 8 0 2.722348 0.732132 -1.508545 18 1 0 0.702246 1.703538 1.194674 19 1 0 0.971688 -2.037168 0.292579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416813 0.000000 3 C 2.492961 1.518204 0.000000 4 C 2.917277 2.531304 1.332486 0.000000 5 C 2.514449 2.889715 2.393461 1.459917 0.000000 6 C 1.468543 2.440482 2.723941 2.410787 1.345988 7 C 1.500359 2.682905 3.962216 4.375091 3.722546 8 C 2.563793 1.370070 2.363951 3.632159 4.224978 9 H 3.434899 2.190628 1.093349 2.123471 3.412780 10 H 4.000103 3.534784 2.138174 1.084106 2.188655 11 H 3.501126 3.970910 3.357694 2.189831 1.081250 12 H 2.204585 3.430566 3.822448 3.393554 2.075857 13 H 2.100429 3.430746 4.463201 4.575818 3.620756 14 H 3.461257 2.211170 2.769715 4.057644 4.846260 15 S 2.977582 3.740395 5.187728 5.825786 5.322208 16 O 3.706191 4.187258 5.703470 6.524156 6.197667 17 O 3.735226 4.365682 5.698199 6.307869 5.828921 18 H 2.057852 3.271924 4.457939 4.762867 3.998280 19 H 2.849400 2.107795 3.380377 4.577250 4.949415 6 7 8 9 10 6 C 0.000000 7 C 2.419642 0.000000 8 C 3.780938 3.405768 0.000000 9 H 3.815310 4.841136 2.429548 0.000000 10 H 3.374716 5.451620 4.499036 2.518150 0.000000 11 H 2.140224 4.550256 5.302285 4.295655 2.480012 12 H 1.099401 2.516415 4.716840 4.914384 4.256105 13 H 2.312836 1.156878 4.331802 5.444156 5.596539 14 H 4.561335 4.282270 1.068610 2.490255 4.779594 15 S 4.055461 1.692242 3.908114 5.886644 6.904442 16 O 4.975301 2.635589 4.016578 6.247769 7.597106 17 O 4.654659 2.648111 4.440619 6.349829 7.342669 18 H 2.713487 1.148809 4.043637 5.355322 5.807030 19 H 4.248434 3.186411 1.097107 3.523911 5.507936 11 12 13 14 15 11 H 0.000000 12 H 2.420596 0.000000 13 H 4.240742 1.963478 0.000000 14 H 5.892688 5.526539 5.128103 0.000000 15 S 6.170235 4.102560 2.281410 4.597578 0.000000 16 O 7.113144 5.132164 3.487597 4.712057 1.409335 17 O 6.630113 4.681025 2.828743 4.871670 1.407225 18 H 4.723996 2.603566 1.690228 5.031907 2.310099 19 H 6.025612 5.026487 4.201616 1.610755 3.215669 16 17 18 19 16 O 0.000000 17 O 2.462849 0.000000 18 H 2.858175 3.511671 0.000000 19 H 3.127554 3.738700 3.857363 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596279 -0.297277 0.323839 2 6 0 1.156533 0.988051 0.120355 3 6 0 2.655830 1.037643 -0.113300 4 6 0 3.455179 -0.025730 -0.189443 5 6 0 2.849914 -1.347151 -0.052124 6 6 0 1.522411 -1.424582 0.156265 7 6 0 -0.809282 -0.818889 0.382124 8 6 0 0.626336 2.245061 -0.005773 9 1 0 3.039754 2.056585 -0.212156 10 1 0 4.527303 0.028836 -0.340636 11 1 0 3.493491 -2.213884 -0.112814 12 1 0 1.111283 -2.439674 0.252412 13 1 0 -0.733010 -1.866802 -0.102055 14 1 0 0.794363 2.984290 -0.758924 15 16 0 -2.362561 -0.272842 -0.008828 16 8 0 -2.943841 0.639809 0.894170 17 8 0 -2.735262 -0.318367 -1.365038 18 1 0 -0.850753 -1.223497 1.456523 19 1 0 -0.467830 2.325333 -0.005814 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487238 0.5509664 0.4797152 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 327.7573312415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999738 0.014361 0.000893 -0.017804 Ang= 2.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.122539057571 A.U. after 18 cycles NFock= 17 Conv=0.88D-08 -V/T= 1.0036 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 0.002672774 0.017225702 -0.019414675 2 6 -0.033340625 -0.034435776 -0.002256367 3 6 0.028076533 -0.013210365 0.007893695 4 6 -0.006877480 0.024620018 -0.002781351 5 6 -0.013223587 -0.020293294 0.001098702 6 6 0.019751960 0.009059703 0.001127607 7 6 -0.061641674 0.040388164 0.034885268 8 6 0.049607742 0.040613489 -0.038878605 9 1 -0.001578343 0.000806503 -0.000184336 10 1 -0.000578091 -0.001315740 -0.000609725 11 1 -0.000762756 0.001459011 -0.000105191 12 1 0.003856807 -0.002391368 0.000398031 13 1 0.001485200 -0.008610442 -0.001354604 14 1 -0.024624408 -0.012662392 0.015739993 15 16 0.020892499 -0.031153053 -0.012984017 16 8 0.006535272 -0.002590694 0.016281846 17 8 0.000548775 0.003618441 -0.016940181 18 1 0.009206763 -0.011679164 0.000148033 19 1 -0.000007362 0.000551258 0.017935879 ------------------------------------------------------------------- Cartesian Forces: Max 0.061641674 RMS 0.019581666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051788428 RMS 0.012724625 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02980 0.00435 0.00738 0.01231 0.01325 Eigenvalues --- 0.01547 0.01647 0.01856 0.02254 0.02521 Eigenvalues --- 0.02720 0.03107 0.03340 0.03999 0.04579 Eigenvalues --- 0.06248 0.08400 0.08746 0.09658 0.09822 Eigenvalues --- 0.10840 0.10911 0.11094 0.11290 0.12546 Eigenvalues --- 0.15535 0.15695 0.15880 0.16758 0.17291 Eigenvalues --- 0.22048 0.23368 0.25135 0.25192 0.26281 Eigenvalues --- 0.26493 0.26551 0.27513 0.28175 0.28326 Eigenvalues --- 0.28726 0.33194 0.42210 0.44900 0.48839 Eigenvalues --- 0.52060 0.52478 0.53247 0.54609 0.61605 Eigenvalues --- 0.70681 Eigenvectors required to have negative eigenvalues: D38 D12 D40 D36 D14 1 -0.43329 0.29880 -0.29658 -0.29380 0.24324 A20 D9 D13 A2 D35 1 0.23792 0.21432 0.19353 0.18823 0.18421 RFO step: Lambda0=2.642734298D-02 Lambda=-9.22084175D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.15557178 RMS(Int)= 0.00970511 Iteration 2 RMS(Cart)= 0.01695457 RMS(Int)= 0.00224919 Iteration 3 RMS(Cart)= 0.00022142 RMS(Int)= 0.00224364 Iteration 4 RMS(Cart)= 0.00000247 RMS(Int)= 0.00224364 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00224364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67739 -0.00280 0.00000 0.01702 0.01698 2.69437 R2 2.77514 -0.01418 0.00000 -0.02549 -0.02544 2.74970 R3 2.83527 -0.02563 0.00000 -0.07652 -0.07652 2.75875 R4 2.86899 -0.01857 0.00000 -0.03862 -0.03857 2.83042 R5 2.58906 -0.01035 0.00000 -0.02123 -0.02123 2.56783 R6 2.51803 0.02008 0.00000 0.03514 0.03515 2.55319 R7 2.06613 -0.00053 0.00000 -0.00208 -0.00208 2.06405 R8 2.75884 -0.00453 0.00000 -0.01527 -0.01531 2.74353 R9 2.04866 0.00095 0.00000 0.00153 0.00153 2.05020 R10 2.54355 0.01518 0.00000 0.02719 0.02715 2.57070 R11 2.04327 0.00154 0.00000 0.00523 0.00523 2.04849 R12 2.07757 -0.00159 0.00000 -0.00473 -0.00473 2.07283 R13 2.18618 -0.00653 0.00000 -0.02617 -0.02617 2.16001 R14 3.19787 0.03523 0.00000 0.14873 0.14873 3.34661 R15 2.17093 -0.00588 0.00000 -0.01593 -0.01593 2.15500 R16 2.01938 0.00167 0.00000 0.01557 0.01557 2.03496 R17 2.07323 -0.00023 0.00000 0.00180 0.00180 2.07503 R18 2.66326 0.01631 0.00000 0.02797 0.02797 2.69123 R19 2.65927 0.01623 0.00000 0.02632 0.02632 2.68559 A1 2.01599 0.01318 0.00000 0.01304 0.01232 2.02830 A2 2.33425 -0.03894 0.00000 -0.06725 -0.06678 2.26747 A3 1.90536 0.02548 0.00000 0.04512 0.04453 1.94989 A4 2.02890 0.00378 0.00000 0.01070 0.01036 2.03925 A5 2.33579 -0.03056 0.00000 -0.06611 -0.06602 2.26977 A6 1.91562 0.02705 0.00000 0.05581 0.05609 1.97171 A7 2.18358 -0.00967 0.00000 -0.02197 -0.02219 2.16139 A8 1.97265 0.00659 0.00000 0.02116 0.02121 1.99387 A9 2.12693 0.00308 0.00000 0.00088 0.00094 2.12788 A10 2.05810 0.00410 0.00000 0.00923 0.00896 2.06707 A11 2.16647 -0.00313 0.00000 -0.01058 -0.01047 2.15600 A12 2.05859 -0.00096 0.00000 0.00141 0.00152 2.06012 A13 2.06636 0.00209 0.00000 0.00999 0.00969 2.07605 A14 2.06407 -0.00045 0.00000 -0.00102 -0.00087 2.06320 A15 2.15270 -0.00163 0.00000 -0.00897 -0.00882 2.14388 A16 2.20867 -0.01366 0.00000 -0.02696 -0.02711 2.18157 A17 2.05212 0.00238 0.00000 0.00061 0.00062 2.05274 A18 2.02136 0.01128 0.00000 0.02571 0.02578 2.04714 A19 1.80996 0.01700 0.00000 0.07967 0.07987 1.88983 A20 2.40198 -0.05179 0.00000 -0.10110 -0.10096 2.30102 A21 1.76460 0.02321 0.00000 0.08092 0.07731 1.84191 A22 1.82979 0.01581 0.00000 0.01471 0.01686 1.84665 A23 1.64564 0.00307 0.00000 -0.00285 -0.00534 1.64030 A24 1.87190 0.01010 0.00000 -0.03996 -0.04039 1.83151 A25 2.26362 -0.00068 0.00000 -0.00885 -0.00971 2.25391 A26 2.04101 0.01000 0.00000 0.05007 0.04914 2.09015 A27 1.67717 0.01203 0.00000 0.02172 0.02057 1.69774 A28 2.02585 -0.00318 0.00000 -0.06274 -0.07226 1.95359 A29 2.04352 -0.00425 0.00000 -0.05058 -0.06001 1.98350 A30 2.12847 0.00876 0.00000 0.01776 0.00532 2.13379 D1 -0.09629 -0.00253 0.00000 -0.06908 -0.06990 -0.16619 D2 2.95366 0.00345 0.00000 -0.05901 -0.05965 2.89401 D3 -2.95492 -0.00678 0.00000 -0.03297 -0.03444 -2.98936 D4 0.09503 -0.00080 0.00000 -0.02290 -0.02418 0.07085 D5 0.10761 0.00220 0.00000 0.05914 0.05885 0.16646 D6 -3.08490 0.00273 0.00000 0.04412 0.04447 -3.04043 D7 3.03400 -0.00469 0.00000 0.01450 0.01262 3.04662 D8 -0.15852 -0.00416 0.00000 -0.00052 -0.00176 -0.16028 D9 2.52288 -0.00203 0.00000 0.10881 0.10649 2.62938 D10 0.23344 0.00500 0.00000 0.07665 0.07637 0.30981 D11 -2.06288 0.01139 0.00000 0.14595 0.14839 -1.91449 D12 -0.34866 -0.00536 0.00000 0.14580 0.14360 -0.20507 D13 -2.63810 0.00166 0.00000 0.11365 0.11347 -2.52464 D14 1.34876 0.00805 0.00000 0.18294 0.18549 1.53425 D15 0.04654 0.00026 0.00000 0.04502 0.04450 0.09104 D16 -3.08947 0.00064 0.00000 0.02875 0.02863 -3.06084 D17 -3.02485 -0.00157 0.00000 0.04319 0.04194 -2.98291 D18 0.12233 -0.00119 0.00000 0.02692 0.02607 0.14840 D19 -2.24991 -0.02359 0.00000 -0.09125 -0.09163 -2.34154 D20 -0.06445 0.01068 0.00000 0.00544 0.00565 -0.05880 D21 0.80436 -0.01858 0.00000 -0.08295 -0.08317 0.72119 D22 2.98982 0.01569 0.00000 0.01373 0.01411 3.00393 D23 0.01136 0.00021 0.00000 -0.00261 -0.00263 0.00873 D24 -3.12317 -0.00011 0.00000 -0.01100 -0.01073 -3.13390 D25 -3.13629 -0.00020 0.00000 0.01507 0.01447 -3.12182 D26 0.01236 -0.00052 0.00000 0.00668 0.00638 0.01874 D27 -0.01076 0.00040 0.00000 -0.01205 -0.01168 -0.02244 D28 -3.14137 -0.00048 0.00000 -0.01168 -0.01164 3.13018 D29 3.12422 0.00069 0.00000 -0.00424 -0.00409 3.12013 D30 -0.00639 -0.00019 0.00000 -0.00387 -0.00405 -0.01043 D31 -0.05113 -0.00119 0.00000 -0.01696 -0.01715 -0.06828 D32 3.14060 -0.00151 0.00000 -0.00156 -0.00218 3.13842 D33 3.07888 -0.00026 0.00000 -0.01729 -0.01714 3.06174 D34 -0.01257 -0.00057 0.00000 -0.00189 -0.00217 -0.01474 D35 -1.33992 -0.00400 0.00000 0.08154 0.07785 -1.26207 D36 1.37893 0.00135 0.00000 -0.13679 -0.13552 1.24341 D37 2.65963 0.00316 0.00000 0.03104 0.02788 2.68750 D38 -0.90471 0.00851 0.00000 -0.18729 -0.18550 -1.09021 D39 0.92483 -0.00910 0.00000 0.04167 0.04110 0.96592 D40 -2.63951 -0.00376 0.00000 -0.17666 -0.17228 -2.81179 Item Value Threshold Converged? Maximum Force 0.051788 0.000450 NO RMS Force 0.012725 0.000300 NO Maximum Displacement 0.715473 0.001800 NO RMS Displacement 0.163005 0.001200 NO Predicted change in Energy=-3.290818D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591905 0.464839 0.280078 2 6 0 -0.850755 -0.937188 0.265262 3 6 0 -2.276903 -1.359763 0.089436 4 6 0 -3.291496 -0.501251 -0.153455 5 6 0 -2.988186 0.914361 -0.262124 6 6 0 -1.703591 1.327623 -0.090071 7 6 0 0.678938 1.183044 0.261173 8 6 0 0.012284 -1.986070 0.303244 9 1 0 -2.437696 -2.437544 0.163892 10 1 0 -4.323982 -0.812201 -0.273164 11 1 0 -3.803275 1.598781 -0.467764 12 1 0 -1.504562 2.402466 -0.181065 13 1 0 0.513576 2.190855 -0.252139 14 1 0 0.023166 -2.879471 -0.297861 15 16 0 2.315628 0.676327 -0.186867 16 8 0 2.886882 -0.195600 0.783482 17 8 0 2.487612 0.474140 -1.583010 18 1 0 0.786865 1.640205 1.300316 19 1 0 1.094734 -1.801650 0.297793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425798 0.000000 3 C 2.490931 1.497793 0.000000 4 C 2.899841 2.514475 1.351088 0.000000 5 C 2.497643 2.876627 2.408560 1.451814 0.000000 6 C 1.455079 2.446008 2.753716 2.422858 1.360357 7 C 1.459868 2.614451 3.902864 4.332795 3.714004 8 C 2.524387 1.358835 2.382929 3.650785 4.211290 9 H 3.441550 2.186259 1.092250 2.139840 3.423419 10 H 3.983128 3.516935 2.149845 1.084917 2.183000 11 H 3.486831 3.960535 3.375391 2.184226 1.084015 12 H 2.190889 3.432194 3.850201 3.409614 2.102895 13 H 2.117658 3.451631 4.528834 4.662162 3.727181 14 H 3.449164 2.203022 2.783851 4.082128 4.843829 15 S 2.952374 3.582433 5.031237 5.729542 5.309686 16 O 3.576528 3.845573 5.338694 6.256488 6.069739 17 O 3.599251 4.068494 5.372232 6.032670 5.650035 18 H 2.079273 3.224296 4.455638 4.830354 4.149588 19 H 2.825249 2.129150 3.406848 4.597138 4.935632 6 7 8 9 10 6 C 0.000000 7 C 2.412616 0.000000 8 C 3.752263 3.238746 0.000000 9 H 3.844462 4.778234 2.495125 0.000000 10 H 3.388040 5.412552 4.529174 2.528009 0.000000 11 H 2.150546 4.560089 5.291890 4.307635 2.474235 12 H 1.096896 2.539731 4.668471 4.941197 4.276879 13 H 2.384799 1.143030 4.243400 5.505013 5.693923 14 H 4.552417 4.152900 1.076852 2.542510 4.813721 15 S 4.072797 1.770948 3.554428 5.693269 6.804967 16 O 4.914850 2.654898 3.420486 5.810451 7.313908 17 O 4.530285 2.678592 3.967094 5.982326 7.054656 18 H 2.869365 1.140379 3.839791 5.321399 5.883102 19 H 4.215852 3.013739 1.098061 3.591706 5.537822 11 12 13 14 15 11 H 0.000000 12 H 2.451976 0.000000 13 H 4.362597 2.030447 0.000000 14 H 5.892814 5.499677 5.094192 0.000000 15 S 6.194417 4.192069 2.354877 4.232186 0.000000 16 O 7.038723 5.192791 3.521400 4.071036 1.424136 17 O 6.487206 4.649876 2.935156 4.355664 1.421152 18 H 4.919066 2.833050 1.669736 4.854366 2.340489 19 H 6.011614 4.965907 4.071887 1.632409 2.804612 16 17 18 19 16 O 0.000000 17 O 2.491636 0.000000 18 H 2.836788 3.544829 0.000000 19 H 2.455013 3.264468 3.598083 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602893 -0.395597 0.383862 2 6 0 1.019840 0.947595 0.149579 3 6 0 2.479344 1.168063 -0.104636 4 6 0 3.381751 0.169465 -0.222547 5 6 0 2.915570 -1.200662 -0.107682 6 6 0 1.597590 -1.429181 0.139863 7 6 0 -0.741759 -0.954083 0.489787 8 6 0 0.283845 2.083986 0.033999 9 1 0 2.764391 2.218185 -0.199524 10 1 0 4.439175 0.335158 -0.399875 11 1 0 3.640835 -1.999322 -0.213606 12 1 0 1.274437 -2.474452 0.218364 13 1 0 -0.707467 -2.040716 0.136840 14 1 0 0.358022 2.870362 -0.697931 15 16 0 -2.321901 -0.332986 -0.013847 16 8 0 -2.761734 0.737605 0.815939 17 8 0 -2.509467 -0.327174 -1.422555 18 1 0 -0.871513 -1.231659 1.588231 19 1 0 -0.812303 2.029250 0.068637 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1597109 0.5880563 0.5109971 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 330.8553317996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 -0.002717 0.001291 -0.020243 Ang= -2.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.913511075407E-01 A.U. after 18 cycles NFock= 17 Conv=0.62D-08 -V/T= 1.0027 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 0.007642937 0.012337229 -0.024771766 2 6 -0.028198150 -0.027048490 0.004928133 3 6 0.008264897 0.000046391 0.001819192 4 6 0.005555990 0.007310811 0.000310924 5 6 0.001717755 -0.011184223 0.002659148 6 6 -0.002619191 0.006097212 -0.000366154 7 6 -0.043404289 0.039397431 0.041749780 8 6 0.041430270 0.026801598 -0.040048852 9 1 -0.001878994 0.000983173 0.000154646 10 1 -0.000129888 -0.001649364 -0.000189747 11 1 -0.000121512 0.001421011 -0.000369242 12 1 0.001997711 -0.001860546 0.000040843 13 1 0.001187640 -0.008643434 -0.003878946 14 1 -0.021054566 -0.012090364 0.016748555 15 16 0.018584944 -0.013077204 -0.013379762 16 8 0.004003698 -0.008030132 0.013752699 17 8 -0.001593287 0.000162034 -0.015601187 18 1 0.008557168 -0.012705670 -0.001161669 19 1 0.000056866 0.001732538 0.017603405 ------------------------------------------------------------------- Cartesian Forces: Max 0.043404289 RMS 0.016040771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.038958992 RMS 0.009402574 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04408 0.00477 0.00774 0.01234 0.01330 Eigenvalues --- 0.01466 0.01831 0.01928 0.02399 0.02699 Eigenvalues --- 0.02743 0.03107 0.03348 0.04090 0.04498 Eigenvalues --- 0.07190 0.08504 0.09062 0.09690 0.10122 Eigenvalues --- 0.10857 0.10912 0.11094 0.11311 0.12487 Eigenvalues --- 0.15504 0.15696 0.15871 0.16996 0.17258 Eigenvalues --- 0.22463 0.23531 0.25174 0.25242 0.26284 Eigenvalues --- 0.26505 0.26562 0.27509 0.28176 0.28335 Eigenvalues --- 0.28842 0.33260 0.42214 0.45025 0.48839 Eigenvalues --- 0.52089 0.52589 0.53266 0.54746 0.61999 Eigenvalues --- 0.70690 Eigenvectors required to have negative eigenvalues: D38 D40 D36 D12 D14 1 0.39917 0.30537 0.30367 -0.25930 -0.25377 A20 A2 D13 D9 D11 1 -0.20791 -0.20213 -0.19832 -0.19514 -0.18961 RFO step: Lambda0=5.802082612D-03 Lambda=-6.42590951D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.15865386 RMS(Int)= 0.00931601 Iteration 2 RMS(Cart)= 0.01977248 RMS(Int)= 0.00165688 Iteration 3 RMS(Cart)= 0.00026429 RMS(Int)= 0.00164741 Iteration 4 RMS(Cart)= 0.00000199 RMS(Int)= 0.00164741 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00164741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69437 0.00488 0.00000 0.00617 0.00614 2.70051 R2 2.74970 -0.00413 0.00000 -0.00044 -0.00045 2.74925 R3 2.75875 -0.01273 0.00000 -0.05028 -0.05028 2.70847 R4 2.83042 -0.01189 0.00000 -0.02163 -0.02164 2.80878 R5 2.56783 0.00013 0.00000 0.00613 0.00613 2.57395 R6 2.55319 -0.00084 0.00000 -0.01519 -0.01518 2.53801 R7 2.06405 -0.00068 0.00000 -0.00076 -0.00076 2.06329 R8 2.74353 -0.00196 0.00000 0.00507 0.00509 2.74862 R9 2.05020 0.00062 0.00000 0.00349 0.00349 2.05368 R10 2.57070 -0.00033 0.00000 -0.01348 -0.01347 2.55723 R11 2.04849 0.00106 0.00000 0.00504 0.00504 2.05353 R12 2.07283 -0.00146 0.00000 -0.00375 -0.00375 2.06909 R13 2.16001 -0.00605 0.00000 -0.02864 -0.02864 2.13138 R14 3.34661 0.02925 0.00000 0.13183 0.13183 3.47844 R15 2.15500 -0.00534 0.00000 -0.02581 -0.02581 2.12919 R16 2.03496 0.00047 0.00000 0.00678 0.00678 2.04174 R17 2.07503 0.00026 0.00000 -0.00120 -0.00120 2.07384 R18 2.69123 0.01589 0.00000 0.02683 0.02683 2.71805 R19 2.68559 0.01511 0.00000 0.02440 0.02440 2.70999 A1 2.02830 0.00502 0.00000 0.00231 0.00233 2.03063 A2 2.26747 -0.02437 0.00000 -0.06089 -0.06082 2.20665 A3 1.94989 0.01962 0.00000 0.05778 0.05780 2.00769 A4 2.03925 0.00197 0.00000 0.01309 0.01300 2.05226 A5 2.26977 -0.01916 0.00000 -0.06761 -0.06759 2.20218 A6 1.97171 0.01743 0.00000 0.05477 0.05483 2.02654 A7 2.16139 -0.00553 0.00000 -0.01787 -0.01789 2.14350 A8 1.99387 0.00477 0.00000 0.01294 0.01296 2.00682 A9 2.12788 0.00078 0.00000 0.00493 0.00494 2.13282 A10 2.06707 0.00465 0.00000 0.01041 0.01042 2.07748 A11 2.15600 -0.00387 0.00000 -0.00662 -0.00663 2.14938 A12 2.06012 -0.00078 0.00000 -0.00379 -0.00379 2.05633 A13 2.07605 0.00312 0.00000 0.01027 0.01027 2.08632 A14 2.06320 -0.00053 0.00000 -0.00499 -0.00499 2.05820 A15 2.14388 -0.00259 0.00000 -0.00526 -0.00526 2.13862 A16 2.18157 -0.00925 0.00000 -0.02063 -0.02064 2.16092 A17 2.05274 0.00228 0.00000 -0.00354 -0.00354 2.04920 A18 2.04714 0.00701 0.00000 0.02413 0.02414 2.07128 A19 1.88983 0.01359 0.00000 0.06500 0.06240 1.95223 A20 2.30102 -0.03896 0.00000 -0.14245 -0.14304 2.15798 A21 1.84191 0.01748 0.00000 0.08433 0.08018 1.92210 A22 1.84665 0.01058 0.00000 0.02195 0.02260 1.86924 A23 1.64030 0.00390 0.00000 0.04765 0.04431 1.68461 A24 1.83151 0.00641 0.00000 -0.01759 -0.01695 1.81456 A25 2.25391 -0.00126 0.00000 -0.01129 -0.01374 2.24017 A26 2.09015 0.00732 0.00000 0.04679 0.04426 2.13441 A27 1.69774 0.01187 0.00000 0.05613 0.05319 1.75094 A28 1.95359 -0.00440 0.00000 -0.06414 -0.06918 1.88441 A29 1.98350 -0.00519 0.00000 -0.06106 -0.06602 1.91749 A30 2.13379 0.00720 0.00000 0.01645 0.00848 2.14227 D1 -0.16619 -0.00066 0.00000 -0.01824 -0.01827 -0.18447 D2 2.89401 0.00438 0.00000 -0.01127 -0.01140 2.88261 D3 -2.98936 -0.00600 0.00000 -0.02677 -0.02695 -3.01631 D4 0.07085 -0.00096 0.00000 -0.01980 -0.02008 0.05077 D5 0.16646 0.00000 0.00000 0.01297 0.01274 0.17920 D6 -3.04043 0.00107 0.00000 0.01309 0.01296 -3.02748 D7 3.04662 -0.00321 0.00000 0.00011 0.00009 3.04670 D8 -0.16028 -0.00214 0.00000 0.00022 0.00030 -0.15998 D9 2.62938 -0.00228 0.00000 0.03250 0.02983 2.65921 D10 0.30981 0.00727 0.00000 0.07512 0.07437 0.38418 D11 -1.91449 0.01332 0.00000 0.13943 0.14230 -1.77219 D12 -0.20507 -0.00572 0.00000 0.03123 0.02892 -0.17614 D13 -2.52464 0.00382 0.00000 0.07385 0.07346 -2.45118 D14 1.53425 0.00988 0.00000 0.13816 0.14140 1.67564 D15 0.09104 -0.00033 0.00000 0.01147 0.01145 0.10248 D16 -3.06084 0.00063 0.00000 0.01202 0.01208 -3.04876 D17 -2.98291 -0.00292 0.00000 0.01111 0.01078 -2.97214 D18 0.14840 -0.00197 0.00000 0.01166 0.01141 0.15980 D19 -2.34154 -0.02208 0.00000 -0.14564 -0.14621 -2.48774 D20 -0.05880 0.01066 0.00000 0.02052 0.02121 -0.03759 D21 0.72119 -0.01770 0.00000 -0.14020 -0.14089 0.58030 D22 3.00393 0.01504 0.00000 0.02596 0.02653 3.03046 D23 0.00873 -0.00021 0.00000 -0.00133 -0.00138 0.00735 D24 -3.13390 0.00016 0.00000 -0.00201 -0.00198 -3.13588 D25 -3.12182 -0.00126 0.00000 -0.00195 -0.00209 -3.12391 D26 0.01874 -0.00089 0.00000 -0.00263 -0.00268 0.01606 D27 -0.02244 0.00063 0.00000 -0.00208 -0.00200 -0.02445 D28 3.13018 -0.00011 0.00000 -0.00432 -0.00426 3.12592 D29 3.12013 0.00029 0.00000 -0.00144 -0.00144 3.11869 D30 -0.01043 -0.00045 0.00000 -0.00368 -0.00369 -0.01413 D31 -0.06828 -0.00042 0.00000 -0.00408 -0.00404 -0.07233 D32 3.13842 -0.00133 0.00000 -0.00327 -0.00330 3.13512 D33 3.06174 0.00037 0.00000 -0.00173 -0.00167 3.06007 D34 -0.01474 -0.00055 0.00000 -0.00091 -0.00092 -0.01566 D35 -1.26207 -0.00205 0.00000 0.04257 0.03970 -1.22236 D36 1.24341 -0.00223 0.00000 -0.08969 -0.08865 1.15476 D37 2.68750 0.00567 0.00000 0.06804 0.06487 2.75238 D38 -1.09021 0.00549 0.00000 -0.06422 -0.06347 -1.15368 D39 0.96592 -0.00398 0.00000 0.01521 0.01537 0.98130 D40 -2.81179 -0.00416 0.00000 -0.11705 -0.11297 -2.92476 Item Value Threshold Converged? Maximum Force 0.038959 0.000450 NO RMS Force 0.009403 0.000300 NO Maximum Displacement 0.673430 0.001800 NO RMS Displacement 0.170286 0.001200 NO Predicted change in Energy=-2.912154D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614800 0.557574 0.298358 2 6 0 -0.819942 -0.856210 0.262246 3 6 0 -2.209768 -1.345254 0.066220 4 6 0 -3.241098 -0.523809 -0.189495 5 6 0 -2.996280 0.906448 -0.289612 6 6 0 -1.745122 1.384288 -0.095956 7 6 0 0.648477 1.233753 0.332290 8 6 0 0.150432 -1.810877 0.309534 9 1 0 -2.331782 -2.428009 0.136072 10 1 0 -4.260137 -0.874886 -0.328621 11 1 0 -3.840933 1.553040 -0.511786 12 1 0 -1.575597 2.462670 -0.180731 13 1 0 0.587612 2.260608 -0.130278 14 1 0 0.191325 -2.752026 -0.219542 15 16 0 2.226315 0.476125 -0.237484 16 8 0 2.589102 -0.551964 0.700716 17 8 0 2.175883 0.251748 -1.652987 18 1 0 0.875487 1.578877 1.380551 19 1 0 1.218163 -1.560193 0.347662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429046 0.000000 3 C 2.493705 1.486341 0.000000 4 C 2.881810 2.485268 1.343056 0.000000 5 C 2.477674 2.854463 2.411509 1.454508 0.000000 6 C 1.454843 2.450326 2.773552 2.426422 1.353229 7 C 1.433261 2.555211 3.858968 4.300008 3.711892 8 C 2.489029 1.362076 2.417965 3.661700 4.200551 9 H 3.447909 2.184522 1.091846 2.135141 3.426568 10 H 3.966552 3.490619 2.140364 1.086763 2.184493 11 H 3.472063 3.940812 3.375632 2.185630 1.086684 12 H 2.186790 3.432522 3.868261 3.419507 2.109982 13 H 2.128344 3.442359 4.567952 4.734501 3.834503 14 H 3.445506 2.202021 2.797484 4.092356 4.852851 15 S 2.892351 3.362221 4.805049 5.558307 5.240553 16 O 3.414374 3.450565 4.905207 5.897838 5.856979 17 O 3.418945 3.724333 4.973934 5.664537 5.388756 18 H 2.105980 3.170919 4.449360 4.881864 4.269916 19 H 2.801271 2.157952 3.446175 4.609515 4.924628 6 7 8 9 10 6 C 0.000000 7 C 2.436262 0.000000 8 C 3.737195 3.085181 0.000000 9 H 3.864145 4.725352 2.563656 0.000000 10 H 3.388702 5.383090 4.553729 2.519262 0.000000 11 H 2.143319 4.579215 5.284080 4.306508 2.470649 12 H 1.094913 2.592283 4.634948 4.958924 4.285780 13 H 2.492140 1.127876 4.118440 5.529642 5.776793 14 H 4.568828 4.049684 1.080441 2.568563 4.832294 15 S 4.076409 1.840712 3.136702 5.417545 6.626281 16 O 4.813445 2.662809 2.772183 5.296553 6.933678 17 O 4.368212 2.690470 3.494047 5.540837 6.666754 18 H 3.014221 1.126719 3.628114 5.281140 5.942799 19 H 4.200931 2.851476 1.097427 3.660599 5.562264 11 12 13 14 15 11 H 0.000000 12 H 2.463488 0.000000 13 H 4.500912 2.173211 0.000000 14 H 5.905769 5.506049 5.029066 0.000000 15 S 6.168184 4.290002 2.425123 3.816080 0.000000 16 O 6.873613 5.216290 3.550644 3.381787 1.438332 17 O 6.260813 4.596663 2.979390 3.875035 1.434063 18 H 5.081951 3.037516 1.682330 4.667450 2.378831 19 H 6.002110 4.926228 3.901864 1.672298 2.346350 16 17 18 19 16 O 0.000000 17 O 2.521234 0.000000 18 H 2.817647 3.557338 0.000000 19 H 1.738001 2.864080 3.322356 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597270 -0.496285 0.433480 2 6 0 0.863523 0.886507 0.190233 3 6 0 2.267435 1.275674 -0.104361 4 6 0 3.253782 0.377855 -0.261971 5 6 0 2.943299 -1.038732 -0.150275 6 6 0 1.678290 -1.423786 0.137331 7 6 0 -0.693150 -1.099599 0.591803 8 6 0 -0.062011 1.883436 0.121160 9 1 0 2.439079 2.350260 -0.193411 10 1 0 4.282950 0.656442 -0.472340 11 1 0 3.751904 -1.749987 -0.295723 12 1 0 1.458969 -2.493904 0.212027 13 1 0 -0.690891 -2.183595 0.280271 14 1 0 -0.076370 2.740494 -0.536563 15 16 0 -2.251594 -0.356344 -0.046196 16 8 0 -2.541748 0.811047 0.742353 17 8 0 -2.231664 -0.338550 -1.480010 18 1 0 -0.905211 -1.280644 1.683475 19 1 0 -1.138248 1.692042 0.218252 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1715863 0.6401209 0.5550871 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 335.5867559267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999732 -0.008082 0.003180 -0.021462 Ang= -2.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.703004275848E-01 A.U. after 18 cycles NFock= 17 Conv=0.75D-08 -V/T= 1.0021 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 0.004433238 0.011231094 -0.024332356 2 6 -0.015017037 -0.030502227 0.008229807 3 6 0.014763187 -0.005994593 0.002289599 4 6 -0.005039659 0.012734338 -0.001416045 5 6 -0.005040872 -0.011884226 0.000792868 6 6 0.003819170 0.007802218 0.002085271 7 6 -0.029026720 0.034609085 0.036650346 8 6 0.011656775 0.015841167 -0.034747197 9 1 -0.001338132 0.000171771 0.000188871 10 1 -0.000279841 -0.001011486 -0.000186890 11 1 -0.000448415 0.001027031 -0.000658522 12 1 0.001624939 -0.000934873 -0.000105660 13 1 0.000031519 -0.006810715 -0.003872875 14 1 -0.016915845 -0.009129972 0.014293564 15 16 0.026760940 0.016518685 -0.016756622 16 8 0.009833547 -0.009288562 0.013120492 17 8 -0.004582978 -0.003466463 -0.011865165 18 1 0.007125821 -0.012041883 -0.001714324 19 1 -0.002359636 -0.008870389 0.018004838 ------------------------------------------------------------------- Cartesian Forces: Max 0.036650346 RMS 0.013691022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.050398614 RMS 0.012806599 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17247 0.00068 0.00801 0.01234 0.01322 Eigenvalues --- 0.01608 0.01693 0.01919 0.02431 0.02659 Eigenvalues --- 0.02723 0.03106 0.03347 0.04414 0.04739 Eigenvalues --- 0.08008 0.08612 0.09314 0.09744 0.10814 Eigenvalues --- 0.10912 0.11088 0.11259 0.12509 0.15311 Eigenvalues --- 0.15493 0.15769 0.16248 0.17236 0.22078 Eigenvalues --- 0.23236 0.23925 0.25235 0.26272 0.26505 Eigenvalues --- 0.26558 0.27338 0.27985 0.28186 0.28435 Eigenvalues --- 0.33151 0.42211 0.43190 0.46709 0.48954 Eigenvalues --- 0.52082 0.53213 0.53859 0.55975 0.63218 Eigenvalues --- 0.71415 Eigenvectors required to have negative eigenvalues: D14 D11 D40 D36 D38 1 -0.31812 -0.29397 0.27654 0.27637 0.26221 D19 D21 D13 A2 R14 1 0.25997 0.25738 -0.22307 -0.22198 -0.21429 RFO step: Lambda0=2.155988594D-02 Lambda=-3.56025947D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.946 Iteration 1 RMS(Cart)= 0.08692732 RMS(Int)= 0.01226990 Iteration 2 RMS(Cart)= 0.01135326 RMS(Int)= 0.00650781 Iteration 3 RMS(Cart)= 0.00011357 RMS(Int)= 0.00650699 Iteration 4 RMS(Cart)= 0.00000178 RMS(Int)= 0.00650699 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00650699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70051 0.03870 0.00000 0.02902 0.02906 2.72957 R2 2.74925 0.00263 0.00000 -0.03193 -0.03197 2.71729 R3 2.70847 0.01852 0.00000 0.03865 0.03865 2.74712 R4 2.80878 -0.00560 0.00000 -0.03728 -0.03721 2.77157 R5 2.57395 -0.00400 0.00000 0.01315 0.01315 2.58710 R6 2.53801 0.00572 0.00000 0.03109 0.03112 2.56913 R7 2.06329 -0.00001 0.00000 -0.00326 -0.00326 2.06003 R8 2.74862 -0.01032 0.00000 -0.03469 -0.03473 2.71389 R9 2.05368 0.00061 0.00000 0.00131 0.00131 2.05499 R10 2.55723 0.00462 0.00000 0.02762 0.02755 2.58478 R11 2.05353 0.00109 0.00000 -0.00136 -0.00136 2.05217 R12 2.06909 -0.00066 0.00000 -0.00407 -0.00407 2.06501 R13 2.13138 -0.00461 0.00000 -0.00521 -0.00521 2.12617 R14 3.47844 0.03069 0.00000 -0.03774 -0.03774 3.44070 R15 2.12919 -0.00385 0.00000 -0.01620 -0.01620 2.11299 R16 2.04174 0.00031 0.00000 -0.00035 -0.00035 2.04139 R17 2.07384 -0.00370 0.00000 -0.03028 -0.03028 2.04356 R18 2.71805 0.01768 0.00000 -0.01475 -0.01475 2.70330 R19 2.70999 0.01242 0.00000 -0.01510 -0.01510 2.69489 A1 2.03063 -0.00981 0.00000 0.02036 0.02004 2.05067 A2 2.20665 0.05040 0.00000 0.00980 0.00947 2.21612 A3 2.00769 -0.03869 0.00000 -0.01725 -0.01768 1.99000 A4 2.05226 -0.00402 0.00000 -0.00975 -0.00996 2.04230 A5 2.20218 0.03356 0.00000 0.01570 0.01545 2.21763 A6 2.02654 -0.02926 0.00000 -0.00339 -0.00367 2.02287 A7 2.14350 0.00528 0.00000 -0.00110 -0.00108 2.14242 A8 2.00682 -0.00132 0.00000 0.01471 0.01469 2.02151 A9 2.13282 -0.00395 0.00000 -0.01355 -0.01357 2.11925 A10 2.07748 0.00105 0.00000 0.00906 0.00897 2.08645 A11 2.14938 -0.00139 0.00000 -0.01700 -0.01697 2.13240 A12 2.05633 0.00034 0.00000 0.00796 0.00798 2.06431 A13 2.08632 0.00242 0.00000 -0.00013 -0.00030 2.08602 A14 2.05820 -0.00069 0.00000 0.01060 0.01069 2.06889 A15 2.13862 -0.00175 0.00000 -0.01049 -0.01041 2.12821 A16 2.16092 0.00561 0.00000 -0.01084 -0.01103 2.14990 A17 2.04920 -0.00436 0.00000 0.00799 0.00804 2.05724 A18 2.07128 -0.00124 0.00000 0.00354 0.00360 2.07488 A19 1.95223 -0.01447 0.00000 -0.03651 -0.03839 1.91383 A20 2.15798 0.03340 0.00000 -0.06180 -0.06303 2.09495 A21 1.92210 -0.00144 0.00000 0.02262 0.02392 1.94602 A22 1.86924 -0.01813 0.00000 0.01604 0.01256 1.88181 A23 1.68461 0.00886 0.00000 0.04070 0.04037 1.72497 A24 1.81456 -0.01340 0.00000 0.05012 0.05058 1.86514 A25 2.24017 -0.01035 0.00000 -0.05605 -0.06080 2.17937 A26 2.13441 0.02120 0.00000 0.09316 0.08843 2.22285 A27 1.75094 0.00428 0.00000 0.06299 0.05788 1.80882 A28 1.88441 0.00851 0.00000 0.14089 0.10783 1.99224 A29 1.91749 -0.00810 0.00000 0.08234 0.04920 1.96669 A30 2.14227 0.00109 0.00000 0.14318 0.10659 2.24887 D1 -0.18447 0.00316 0.00000 0.04354 0.04393 -0.14054 D2 2.88261 0.00659 0.00000 0.08638 0.08695 2.96956 D3 -3.01631 0.00350 0.00000 -0.00466 -0.00503 -3.02134 D4 0.05077 0.00693 0.00000 0.03818 0.03799 0.08876 D5 0.17920 -0.00508 0.00000 -0.04518 -0.04523 0.13397 D6 -3.02748 -0.00500 0.00000 -0.03253 -0.03260 -3.06008 D7 3.04670 0.01016 0.00000 0.00147 0.00138 3.04809 D8 -0.15998 0.01024 0.00000 0.01412 0.01401 -0.14596 D9 2.65921 0.00465 0.00000 -0.09864 -0.09741 2.56179 D10 0.38418 0.01518 0.00000 -0.01289 -0.01413 0.37004 D11 -1.77219 0.00721 0.00000 -0.05666 -0.05696 -1.82915 D12 -0.17614 0.00081 0.00000 -0.15199 -0.15055 -0.32670 D13 -2.45118 0.01134 0.00000 -0.06625 -0.06727 -2.51845 D14 1.67564 0.00337 0.00000 -0.11002 -0.11010 1.56554 D15 0.10248 0.00131 0.00000 -0.02207 -0.02202 0.08046 D16 -3.04876 0.00126 0.00000 -0.01521 -0.01513 -3.06389 D17 -2.97214 -0.00438 0.00000 -0.06145 -0.06106 -3.03320 D18 0.15980 -0.00443 0.00000 -0.05458 -0.05417 0.10563 D19 -2.48774 -0.01961 0.00000 -0.11559 -0.11652 -2.60427 D20 -0.03759 0.01270 0.00000 0.10861 0.10922 0.07163 D21 0.58030 -0.01532 0.00000 -0.07355 -0.07416 0.50614 D22 3.03046 0.01699 0.00000 0.15065 0.15158 -3.10114 D23 0.00735 -0.00271 0.00000 -0.00797 -0.00770 -0.00035 D24 -3.13588 -0.00110 0.00000 0.00076 0.00079 -3.13509 D25 -3.12391 -0.00267 0.00000 -0.01548 -0.01513 -3.13904 D26 0.01606 -0.00106 0.00000 -0.00676 -0.00664 0.00941 D27 -0.02445 -0.00027 0.00000 0.00920 0.00922 -0.01522 D28 3.12592 0.00147 0.00000 0.01222 0.01214 3.13806 D29 3.11869 -0.00180 0.00000 0.00096 0.00109 3.11978 D30 -0.01413 -0.00006 0.00000 0.00399 0.00401 -0.01012 D31 -0.07233 0.00289 0.00000 0.01850 0.01829 -0.05404 D32 3.13512 0.00291 0.00000 0.00555 0.00539 3.14051 D33 3.06007 0.00107 0.00000 0.01544 0.01538 3.07545 D34 -0.01566 0.00109 0.00000 0.00250 0.00249 -0.01318 D35 -1.22236 -0.01182 0.00000 -0.23776 -0.24217 -1.46454 D36 1.15476 -0.00988 0.00000 0.14751 0.15262 1.30738 D37 2.75238 -0.00173 0.00000 -0.13606 -0.14043 2.61195 D38 -1.15368 0.00022 0.00000 0.24921 0.25437 -0.89932 D39 0.98130 -0.00080 0.00000 -0.20388 -0.20938 0.77191 D40 -2.92476 0.00115 0.00000 0.18139 0.18541 -2.73935 Item Value Threshold Converged? Maximum Force 0.050399 0.000450 NO RMS Force 0.012807 0.000300 NO Maximum Displacement 0.374093 0.001800 NO RMS Displacement 0.087833 0.001200 NO Predicted change in Energy=-1.249215D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622312 0.550806 0.267619 2 6 0 -0.824568 -0.878534 0.218168 3 6 0 -2.198787 -1.350385 0.018314 4 6 0 -3.240490 -0.506697 -0.208291 5 6 0 -3.007049 0.909480 -0.257421 6 6 0 -1.742640 1.391438 -0.057703 7 6 0 0.649814 1.252704 0.315832 8 6 0 0.135165 -1.851072 0.303822 9 1 0 -2.340721 -2.430443 0.059400 10 1 0 -4.256971 -0.866446 -0.349369 11 1 0 -3.850300 1.568182 -0.442773 12 1 0 -1.576644 2.470747 -0.098376 13 1 0 0.564198 2.229546 -0.235841 14 1 0 0.080412 -2.816824 -0.177092 15 16 0 2.169463 0.424630 -0.249910 16 8 0 2.787063 -0.404290 0.738963 17 8 0 2.249452 0.332988 -1.670787 18 1 0 0.859372 1.651294 1.339285 19 1 0 1.192879 -1.715221 0.483318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444426 0.000000 3 C 2.482328 1.466650 0.000000 4 C 2.863504 2.481291 1.359523 0.000000 5 C 2.468053 2.861189 2.415844 1.436129 0.000000 6 C 1.437927 2.464089 2.780547 2.422632 1.367808 7 C 1.453715 2.593360 3.870286 4.301704 3.717400 8 C 2.518750 1.369034 2.404066 3.669421 4.220089 9 H 3.447337 2.175396 1.090119 2.140570 3.420446 10 H 3.949687 3.479028 2.146045 1.087454 2.173631 11 H 3.458268 3.946937 3.384985 2.175310 1.085963 12 H 2.175058 3.447246 3.873206 3.412571 2.123419 13 H 2.116471 3.434379 4.529303 4.686516 3.807472 14 H 3.468792 2.175359 2.717237 4.045497 4.839856 15 S 2.842141 3.298720 4.722735 5.489689 5.199174 16 O 3.571864 3.679676 5.125732 6.102391 6.024160 17 O 3.471583 3.805987 5.047141 5.743120 5.473641 18 H 2.134228 3.239227 4.484125 4.884750 4.248408 19 H 2.911412 2.200100 3.442779 4.646892 5.007708 6 7 8 9 10 6 C 0.000000 7 C 2.425410 0.000000 8 C 3.764402 3.146177 0.000000 9 H 3.870166 4.751276 2.554491 0.000000 10 H 3.391897 5.386077 4.548297 2.507028 0.000000 11 H 2.149825 4.574498 5.304021 4.303488 2.470125 12 H 1.092757 2.571442 4.665852 4.962900 4.287658 13 H 2.460825 1.125120 4.138448 5.499202 5.730770 14 H 4.587728 4.138629 1.080256 2.463149 4.758838 15 S 4.034379 1.820743 3.102226 5.346857 6.555595 16 O 4.937361 2.737244 3.052063 5.555293 7.142582 17 O 4.433865 2.711342 3.624832 5.630257 6.746727 18 H 2.964721 1.118144 3.723335 5.342217 5.947061 19 H 4.308284 3.021846 1.081403 3.630093 5.578051 11 12 13 14 15 11 H 0.000000 12 H 2.470373 0.000000 13 H 4.468559 2.158768 0.000000 14 H 5.894859 5.541700 5.069848 0.000000 15 S 6.130453 4.271168 2.415533 3.857002 0.000000 16 O 7.024367 5.292345 3.581685 3.739711 1.430527 17 O 6.343556 4.656340 2.914804 4.105750 1.426074 18 H 5.036234 2.944919 1.703681 4.782286 2.397203 19 H 6.088681 5.052817 4.058771 1.699192 2.463798 16 17 18 19 16 O 0.000000 17 O 2.576722 0.000000 18 H 2.881285 3.568022 0.000000 19 H 2.079740 3.154628 3.489603 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612065 -0.492080 0.404197 2 6 0 0.882217 0.905299 0.157792 3 6 0 2.272084 1.274384 -0.130492 4 6 0 3.265287 0.355210 -0.260761 5 6 0 2.962072 -1.040767 -0.113195 6 6 0 1.681353 -1.425548 0.174212 7 6 0 -0.690995 -1.114455 0.571449 8 6 0 -0.026544 1.928823 0.129413 9 1 0 2.467382 2.341388 -0.238758 10 1 0 4.294041 0.639740 -0.468766 11 1 0 3.767193 -1.761084 -0.223830 12 1 0 1.462078 -2.490511 0.283249 13 1 0 -0.667357 -2.159627 0.155576 14 1 0 0.062563 2.817133 -0.478796 15 16 0 -2.182795 -0.292408 -0.071881 16 8 0 -2.733422 0.692573 0.807341 17 8 0 -2.295184 -0.388348 -1.490278 18 1 0 -0.892979 -1.360662 1.643284 19 1 0 -1.084582 1.873151 0.345951 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1559971 0.6275977 0.5463604 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 333.6500140654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001908 0.001151 -0.001020 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.616889248960E-01 A.U. after 18 cycles NFock= 17 Conv=0.86D-08 -V/T= 1.0018 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 0.010525016 -0.001185666 -0.015297965 2 6 0.004592233 -0.012577248 0.011002008 3 6 -0.004714327 0.001572754 -0.003363572 4 6 0.003954593 -0.003935011 0.001654241 5 6 0.004814308 0.001498658 0.001313628 6 6 -0.008147759 0.002705436 -0.003440150 7 6 -0.022842042 0.022375881 0.024615147 8 6 0.013781291 0.015046513 -0.025502387 9 1 -0.001319075 0.000082588 -0.000001214 10 1 0.000113894 -0.000869858 -0.000102510 11 1 0.000191381 0.000676634 0.000049942 12 1 0.000206882 -0.000647677 -0.000149257 13 1 0.000621253 -0.003377075 -0.002128165 14 1 -0.012326132 -0.004473857 0.011373014 15 16 0.010492507 -0.011721124 -0.013085309 16 8 -0.000828148 0.006510102 -0.004129143 17 8 0.000005944 -0.000244877 0.005571389 18 1 0.006388726 -0.011760412 0.000588418 19 1 -0.005510546 0.000324239 0.011031885 ------------------------------------------------------------------- Cartesian Forces: Max 0.025502387 RMS 0.009067789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014170217 RMS 0.004301204 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15800 -0.00395 0.00777 0.01223 0.01301 Eigenvalues --- 0.01519 0.01694 0.01925 0.02498 0.02719 Eigenvalues --- 0.02861 0.03110 0.03352 0.04314 0.04990 Eigenvalues --- 0.07820 0.08683 0.09336 0.09771 0.10901 Eigenvalues --- 0.10913 0.11092 0.11276 0.12628 0.15269 Eigenvalues --- 0.15545 0.15785 0.16230 0.17311 0.21899 Eigenvalues --- 0.22850 0.24002 0.25282 0.26272 0.26512 Eigenvalues --- 0.26558 0.27345 0.27986 0.28186 0.28409 Eigenvalues --- 0.33310 0.42286 0.43501 0.46703 0.48963 Eigenvalues --- 0.52186 0.53223 0.53983 0.56436 0.63576 Eigenvalues --- 0.71627 Eigenvectors required to have negative eigenvalues: D14 D11 D36 D40 D19 1 -0.31711 -0.29428 0.28786 0.28568 0.27596 D21 D38 A2 D13 D10 1 0.27009 0.27008 -0.23145 -0.22322 -0.20038 RFO step: Lambda0=3.100233497D-03 Lambda=-2.52183213D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.757 Iteration 1 RMS(Cart)= 0.08238887 RMS(Int)= 0.01816798 Iteration 2 RMS(Cart)= 0.01911169 RMS(Int)= 0.00765736 Iteration 3 RMS(Cart)= 0.00057383 RMS(Int)= 0.00763921 Iteration 4 RMS(Cart)= 0.00001065 RMS(Int)= 0.00763920 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00763920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72957 0.00307 0.00000 -0.02076 -0.02088 2.70869 R2 2.71729 0.00454 0.00000 0.01361 0.01359 2.73088 R3 2.74712 -0.00415 0.00000 -0.00279 -0.00279 2.74434 R4 2.77157 0.00235 0.00000 0.01172 0.01163 2.78320 R5 2.58710 -0.01078 0.00000 -0.01512 -0.01512 2.57198 R6 2.56913 -0.00553 0.00000 -0.02897 -0.02895 2.54018 R7 2.06003 0.00009 0.00000 -0.00168 -0.00168 2.05835 R8 2.71389 0.00165 0.00000 0.01353 0.01365 2.72754 R9 2.05499 0.00019 0.00000 0.00170 0.00170 2.05669 R10 2.58478 -0.00478 0.00000 -0.02652 -0.02643 2.55835 R11 2.05217 0.00025 0.00000 -0.00302 -0.00302 2.04915 R12 2.06501 -0.00060 0.00000 -0.00368 -0.00368 2.06133 R13 2.12617 -0.00194 0.00000 -0.01049 -0.01049 2.11568 R14 3.44070 0.01417 0.00000 -0.00912 -0.00912 3.43159 R15 2.11299 -0.00246 0.00000 -0.02160 -0.02160 2.09139 R16 2.04139 -0.00044 0.00000 -0.00196 -0.00196 2.03943 R17 2.04356 -0.00352 0.00000 -0.04603 -0.04603 1.99752 R18 2.70330 -0.00698 0.00000 -0.05535 -0.05535 2.64795 R19 2.69489 -0.00554 0.00000 -0.04977 -0.04977 2.64512 A1 2.05067 -0.00091 0.00000 0.02071 0.01974 2.07040 A2 2.21612 0.00473 0.00000 -0.01392 -0.01439 2.20173 A3 1.99000 -0.00329 0.00000 0.00708 0.00673 1.99673 A4 2.04230 -0.00095 0.00000 -0.01145 -0.01205 2.03025 A5 2.21763 0.00319 0.00000 0.00082 0.00103 2.21866 A6 2.02287 -0.00218 0.00000 0.01116 0.01137 2.03424 A7 2.14242 0.00037 0.00000 0.00188 0.00142 2.14384 A8 2.02151 0.00115 0.00000 0.00303 0.00313 2.02465 A9 2.11925 -0.00152 0.00000 -0.00485 -0.00473 2.11452 A10 2.08645 0.00117 0.00000 0.00993 0.00974 2.09620 A11 2.13240 -0.00145 0.00000 -0.00531 -0.00522 2.12718 A12 2.06431 0.00028 0.00000 -0.00466 -0.00458 2.05973 A13 2.08602 0.00101 0.00000 -0.00349 -0.00361 2.08241 A14 2.06889 0.00017 0.00000 0.00066 0.00072 2.06961 A15 2.12821 -0.00117 0.00000 0.00283 0.00289 2.13110 A16 2.14990 -0.00050 0.00000 -0.00834 -0.00862 2.14127 A17 2.05724 0.00000 0.00000 -0.00171 -0.00161 2.05564 A18 2.07488 0.00052 0.00000 0.01055 0.01067 2.08556 A19 1.91383 0.00082 0.00000 -0.00850 -0.01325 1.90058 A20 2.09495 -0.00425 0.00000 -0.13878 -0.14162 1.95332 A21 1.94602 0.00538 0.00000 0.05382 0.05302 1.99904 A22 1.88181 -0.00335 0.00000 0.01769 0.01225 1.89406 A23 1.72497 0.00464 0.00000 0.09907 0.09736 1.82233 A24 1.86514 -0.00175 0.00000 0.02222 0.02265 1.88778 A25 2.17937 -0.00443 0.00000 -0.08375 -0.09626 2.08311 A26 2.22285 0.00347 0.00000 0.05983 0.04734 2.27019 A27 1.80882 0.00727 0.00000 0.12930 0.11674 1.92556 A28 1.99224 0.00087 0.00000 0.06736 0.02813 2.02037 A29 1.96669 0.00094 0.00000 0.06165 0.02242 1.98910 A30 2.24887 -0.00063 0.00000 0.06063 0.02121 2.27008 D1 -0.14054 0.00167 0.00000 0.07980 0.08003 -0.06051 D2 2.96956 0.00426 0.00000 0.10138 0.10153 3.07110 D3 -3.02134 -0.00034 0.00000 0.01091 0.01102 -3.01032 D4 0.08876 0.00225 0.00000 0.03249 0.03253 0.12129 D5 0.13397 -0.00161 0.00000 -0.06108 -0.06161 0.07237 D6 -3.06008 -0.00120 0.00000 -0.04951 -0.05017 -3.11024 D7 3.04809 0.00130 0.00000 -0.00448 -0.00396 3.04413 D8 -0.14596 0.00171 0.00000 0.00709 0.00748 -0.13848 D9 2.56179 0.00162 0.00000 -0.05421 -0.05319 2.50860 D10 0.37004 0.00926 0.00000 0.04693 0.04459 0.41463 D11 -1.82915 0.01030 0.00000 0.08631 0.08702 -1.74213 D12 -0.32670 -0.00058 0.00000 -0.12295 -0.12152 -0.44821 D13 -2.51845 0.00705 0.00000 -0.02180 -0.02373 -2.54218 D14 1.56554 0.00809 0.00000 0.01758 0.01869 1.58424 D15 0.08046 -0.00062 0.00000 -0.05585 -0.05560 0.02486 D16 -3.06389 0.00028 0.00000 -0.03281 -0.03260 -3.09649 D17 -3.03320 -0.00301 0.00000 -0.07485 -0.07463 -3.10783 D18 0.10563 -0.00211 0.00000 -0.05182 -0.05163 0.05400 D19 -2.60427 -0.01398 0.00000 -0.25115 -0.25172 -2.85599 D20 0.07163 0.00713 0.00000 0.10317 0.10358 0.17521 D21 0.50614 -0.01140 0.00000 -0.23013 -0.23054 0.27560 D22 -3.10114 0.00971 0.00000 0.12419 0.12476 -2.97639 D23 -0.00035 -0.00044 0.00000 0.00516 0.00530 0.00495 D24 -3.13509 0.00023 0.00000 0.01239 0.01234 -3.12275 D25 -3.13904 -0.00140 0.00000 -0.01915 -0.01886 3.12529 D26 0.00941 -0.00073 0.00000 -0.01191 -0.01182 -0.00241 D27 -0.01522 0.00051 0.00000 0.01824 0.01812 0.00289 D28 3.13806 0.00059 0.00000 0.01882 0.01861 -3.12651 D29 3.11978 -0.00014 0.00000 0.01128 0.01134 3.13112 D30 -0.01012 -0.00006 0.00000 0.01187 0.01184 0.00172 D31 -0.05404 0.00048 0.00000 0.01212 0.01189 -0.04215 D32 3.14051 0.00008 0.00000 0.00079 0.00062 3.14113 D33 3.07545 0.00041 0.00000 0.01150 0.01135 3.08681 D34 -0.01318 0.00001 0.00000 0.00017 0.00009 -0.01309 D35 -1.46454 -0.00547 0.00000 -0.29011 -0.28855 -1.75309 D36 1.30738 -0.00289 0.00000 0.16396 0.16320 1.47058 D37 2.61195 0.00008 0.00000 -0.18027 -0.17963 2.43231 D38 -0.89932 0.00266 0.00000 0.27380 0.27212 -0.62720 D39 0.77191 -0.00306 0.00000 -0.30813 -0.30685 0.46507 D40 -2.73935 -0.00048 0.00000 0.14594 0.14491 -2.59444 Item Value Threshold Converged? Maximum Force 0.014170 0.000450 NO RMS Force 0.004301 0.000300 NO Maximum Displacement 0.357521 0.001800 NO RMS Displacement 0.092495 0.001200 NO Predicted change in Energy=-1.792457D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617234 0.564172 0.247789 2 6 0 -0.788107 -0.857839 0.190678 3 6 0 -2.155781 -1.341638 -0.063415 4 6 0 -3.196222 -0.514267 -0.262975 5 6 0 -2.999090 0.915369 -0.239760 6 6 0 -1.758314 1.409861 -0.018876 7 6 0 0.647879 1.272304 0.331715 8 6 0 0.176219 -1.807432 0.334777 9 1 0 -2.287772 -2.422842 -0.062363 10 1 0 -4.204019 -0.888640 -0.432401 11 1 0 -3.858099 1.559966 -0.389567 12 1 0 -1.605909 2.489828 -0.001151 13 1 0 0.575710 2.215715 -0.266788 14 1 0 -0.023725 -2.817689 0.012100 15 16 0 2.023870 0.281063 -0.317627 16 8 0 2.821438 -0.356155 0.642216 17 8 0 2.177657 0.362717 -1.706493 18 1 0 0.917779 1.611975 1.349847 19 1 0 1.181056 -1.714565 0.649452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433378 0.000000 3 C 2.469025 1.472806 0.000000 4 C 2.841670 2.474442 1.344205 0.000000 5 C 2.456477 2.866703 2.415854 1.443350 0.000000 6 C 1.445117 2.475414 2.780416 2.414422 1.353823 7 C 1.452242 2.572830 3.853483 4.280491 3.708688 8 C 2.502326 1.361035 2.411170 3.661003 4.222123 9 H 3.436444 2.182261 1.089231 2.123249 3.417762 10 H 3.929166 3.472410 2.129938 1.088354 2.177938 11 H 3.449787 3.950609 3.379877 2.180951 1.084363 12 H 2.178899 3.451444 3.871223 3.409140 2.115847 13 H 2.101310 3.393524 4.489674 4.656210 3.804054 14 H 3.441625 2.111204 2.594241 3.930160 4.780371 15 S 2.715747 3.076148 4.490798 5.280616 5.063451 16 O 3.581486 3.672109 5.122675 6.087413 6.022723 17 O 3.416317 3.726227 4.937937 5.633065 5.408830 18 H 2.160715 3.217716 4.490869 4.903785 4.284153 19 H 2.930498 2.195918 3.432453 4.629666 5.018054 6 7 8 9 10 6 C 0.000000 7 C 2.435487 0.000000 8 C 3.770737 3.115645 0.000000 9 H 3.869346 4.735763 2.570545 0.000000 10 H 3.381654 5.366047 4.540839 2.482480 0.000000 11 H 2.137531 4.572399 5.304692 4.293687 2.473290 12 H 1.090811 2.583161 4.664254 4.960142 4.283713 13 H 2.481638 1.119570 4.087442 5.455047 5.701777 14 H 4.569676 4.157072 1.079220 2.299426 4.625329 15 S 3.958328 1.815918 2.863784 5.095736 6.337821 16 O 4.952775 2.733615 3.032805 5.556227 7.127088 17 O 4.408677 2.705894 3.589162 5.513852 6.626839 18 H 3.012595 1.106714 3.643160 5.343187 5.971791 19 H 4.341497 3.050675 1.057044 3.611247 5.554421 11 12 13 14 15 11 H 0.000000 12 H 2.467361 0.000000 13 H 4.483720 2.214760 0.000000 14 H 5.833320 5.538340 5.076638 0.000000 15 S 6.019828 4.260763 2.417154 3.728757 0.000000 16 O 7.025120 5.302352 3.533284 3.814596 1.401235 17 O 6.292698 4.663493 2.841231 4.232567 1.399737 18 H 5.083038 2.994131 1.759268 4.722066 2.403172 19 H 6.098786 5.085998 4.080813 1.753453 2.372363 16 17 18 19 16 O 0.000000 17 O 2.539225 0.000000 18 H 2.828108 3.534000 0.000000 19 H 2.129831 3.295267 3.409653 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598575 -0.509460 0.404548 2 6 0 0.811410 0.888293 0.168837 3 6 0 2.185164 1.290405 -0.177951 4 6 0 3.193207 0.409749 -0.301164 5 6 0 2.952892 -0.998802 -0.097467 6 6 0 1.704600 -1.419913 0.214414 7 6 0 -0.684696 -1.158355 0.607420 8 6 0 -0.118473 1.880820 0.220053 9 1 0 2.350384 2.358517 -0.313100 10 1 0 4.206565 0.725956 -0.541230 11 1 0 3.786784 -1.685878 -0.189086 12 1 0 1.519583 -2.483809 0.368567 13 1 0 -0.659499 -2.169605 0.127652 14 1 0 0.102804 2.836764 -0.229305 15 16 0 -2.048225 -0.207149 -0.123027 16 8 0 -2.796823 0.569254 0.771546 17 8 0 -2.245770 -0.452193 -1.486916 18 1 0 -0.934478 -1.361936 1.666183 19 1 0 -1.115872 1.861458 0.569570 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1870366 0.6497698 0.5665238 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 335.7050565078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.004618 0.002734 -0.007830 Ang= -1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.436319750268E-01 A.U. after 19 cycles NFock= 18 Conv=0.86D-08 -V/T= 1.0013 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 -0.006419040 0.002605885 -0.011266542 2 6 -0.010944526 0.004335040 0.010148429 3 6 0.012638357 -0.008102393 0.000999730 4 6 -0.010279840 0.012214046 -0.001147517 5 6 -0.010185874 -0.007944217 -0.001551028 6 6 0.011802013 0.002180196 0.001475673 7 6 0.002899076 0.011628243 0.006135785 8 6 0.012221613 0.003311548 -0.016964757 9 1 -0.000138054 -0.000562678 -0.000335272 10 1 -0.000408183 0.000014411 -0.000405077 11 1 -0.000487241 0.000118973 -0.000311491 12 1 0.000782526 0.000117407 -0.000125960 13 1 0.000610664 0.001492809 0.001765856 14 1 0.000190041 -0.002712442 0.004272597 15 16 -0.024745821 -0.018098797 -0.004417763 16 8 0.014026997 0.005265786 0.006579483 17 8 0.006164659 0.004759443 -0.008019947 18 1 0.002661083 -0.007197666 0.002323878 19 1 -0.000388449 -0.003425591 0.010843921 ------------------------------------------------------------------- Cartesian Forces: Max 0.024745821 RMS 0.007749397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014678086 RMS 0.004566560 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15848 -0.01023 0.01042 0.01232 0.01364 Eigenvalues --- 0.01484 0.01682 0.01920 0.02629 0.02751 Eigenvalues --- 0.03023 0.03113 0.03353 0.04301 0.05567 Eigenvalues --- 0.07900 0.08717 0.09418 0.09971 0.10911 Eigenvalues --- 0.10950 0.11094 0.11297 0.12720 0.15265 Eigenvalues --- 0.15592 0.15811 0.16262 0.17392 0.22036 Eigenvalues --- 0.22839 0.24028 0.25297 0.26276 0.26526 Eigenvalues --- 0.26561 0.27349 0.28002 0.28186 0.28416 Eigenvalues --- 0.33385 0.42482 0.43395 0.46906 0.48963 Eigenvalues --- 0.52358 0.53242 0.53984 0.56346 0.63552 Eigenvalues --- 0.71673 Eigenvectors required to have negative eigenvalues: D14 D36 D38 D40 D11 1 0.31367 -0.30141 -0.30105 -0.29074 0.28470 D19 A2 D21 D13 R14 1 -0.23709 0.23406 -0.23295 0.22145 0.20103 RFO step: Lambda0=4.398077441D-04 Lambda=-3.41449445D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13638733 RMS(Int)= 0.04468398 Iteration 2 RMS(Cart)= 0.05007408 RMS(Int)= 0.01196079 Iteration 3 RMS(Cart)= 0.00797211 RMS(Int)= 0.00985351 Iteration 4 RMS(Cart)= 0.00029993 RMS(Int)= 0.00985138 Iteration 5 RMS(Cart)= 0.00001525 RMS(Int)= 0.00985138 Iteration 6 RMS(Cart)= 0.00000082 RMS(Int)= 0.00985138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70869 -0.00298 0.00000 0.01371 0.01366 2.72236 R2 2.73088 -0.00334 0.00000 -0.03530 -0.03532 2.69555 R3 2.74434 0.00061 0.00000 0.00584 0.00584 2.75018 R4 2.78320 -0.00145 0.00000 -0.04760 -0.04761 2.73559 R5 2.57198 0.01030 0.00000 0.02805 0.02805 2.60003 R6 2.54018 0.01468 0.00000 0.05824 0.05826 2.59844 R7 2.05835 0.00057 0.00000 -0.00259 -0.00259 2.05576 R8 2.72754 -0.00273 0.00000 -0.03962 -0.03958 2.68795 R9 2.05669 0.00044 0.00000 0.00249 0.00249 2.05918 R10 2.55835 0.01159 0.00000 0.04756 0.04758 2.60594 R11 2.04915 0.00050 0.00000 0.00122 0.00122 2.05037 R12 2.06133 0.00022 0.00000 -0.00431 -0.00431 2.05702 R13 2.11568 0.00027 0.00000 -0.01974 -0.01974 2.09594 R14 3.43159 0.00305 0.00000 0.02294 0.02294 3.45452 R15 2.09139 0.00058 0.00000 -0.01624 -0.01624 2.07515 R16 2.03943 0.00123 0.00000 0.00211 0.00211 2.04154 R17 1.99752 0.00256 0.00000 -0.03605 -0.03605 1.96148 R18 2.64795 0.01010 0.00000 0.01987 0.01987 2.66782 R19 2.64512 0.00891 0.00000 0.01339 0.01339 2.65851 A1 2.07040 0.00414 0.00000 0.02168 0.02118 2.09158 A2 2.20173 -0.01111 0.00000 -0.02520 -0.02538 2.17635 A3 1.99673 0.00691 0.00000 0.00958 0.00966 2.00640 A4 2.03025 0.00106 0.00000 0.00338 0.00300 2.03325 A5 2.21866 -0.00644 0.00000 -0.02450 -0.02435 2.19431 A6 2.03424 0.00538 0.00000 0.02098 0.02107 2.05531 A7 2.14384 -0.00193 0.00000 -0.01244 -0.01276 2.13108 A8 2.02465 0.00111 0.00000 0.02553 0.02555 2.05019 A9 2.11452 0.00081 0.00000 -0.01350 -0.01343 2.10108 A10 2.09620 -0.00064 0.00000 0.00860 0.00840 2.10459 A11 2.12718 0.00051 0.00000 -0.01879 -0.01869 2.10849 A12 2.05973 0.00014 0.00000 0.01017 0.01028 2.07001 A13 2.08241 -0.00071 0.00000 -0.00018 -0.00041 2.08200 A14 2.06961 0.00013 0.00000 0.01160 0.01166 2.08127 A15 2.13110 0.00058 0.00000 -0.01126 -0.01119 2.11992 A16 2.14127 -0.00183 0.00000 -0.01756 -0.01793 2.12335 A17 2.05564 0.00016 0.00000 0.00655 0.00663 2.06226 A18 2.08556 0.00171 0.00000 0.01180 0.01187 2.09742 A19 1.90058 0.00238 0.00000 0.00773 0.00374 1.90432 A20 1.95332 -0.01005 0.00000 -0.15208 -0.15425 1.79908 A21 1.99904 0.00424 0.00000 0.07197 0.06568 2.06472 A22 1.89406 0.00104 0.00000 0.02293 0.02075 1.91480 A23 1.82233 0.00061 0.00000 0.09356 0.09078 1.91311 A24 1.88778 0.00245 0.00000 -0.02788 -0.02695 1.86083 A25 2.08311 0.00186 0.00000 -0.09141 -0.11746 1.96565 A26 2.27019 0.00168 0.00000 0.10286 0.07749 2.34768 A27 1.92556 -0.00255 0.00000 0.02608 -0.00096 1.92460 A28 2.02037 0.00027 0.00000 -0.00055 -0.04060 1.97978 A29 1.98910 0.00111 0.00000 -0.01198 -0.05247 1.93664 A30 2.27008 -0.00273 0.00000 -0.03256 -0.08363 2.18645 D1 -0.06051 0.00188 0.00000 0.06928 0.06997 0.00946 D2 3.07110 0.00245 0.00000 0.05134 0.05216 3.12325 D3 -3.01032 0.00141 0.00000 0.02764 0.02823 -2.98209 D4 0.12129 0.00197 0.00000 0.00970 0.01041 0.13169 D5 0.07237 -0.00115 0.00000 -0.05431 -0.05424 0.01813 D6 -3.11024 0.00005 0.00000 -0.03178 -0.03209 3.14085 D7 3.04413 -0.00266 0.00000 -0.02144 -0.02038 3.02375 D8 -0.13848 -0.00147 0.00000 0.00109 0.00176 -0.13672 D9 2.50860 0.00153 0.00000 0.07499 0.07459 2.58319 D10 0.41463 0.00496 0.00000 0.13665 0.13442 0.54906 D11 -1.74213 0.00650 0.00000 0.24170 0.24402 -1.49811 D12 -0.44821 0.00124 0.00000 0.03351 0.03332 -0.41490 D13 -2.54218 0.00467 0.00000 0.09518 0.09315 -2.44903 D14 1.58424 0.00621 0.00000 0.20023 0.20275 1.78699 D15 0.02486 -0.00166 0.00000 -0.04829 -0.04780 -0.02293 D16 -3.09649 -0.00076 0.00000 -0.02483 -0.02443 -3.12092 D17 -3.10783 -0.00210 0.00000 -0.03204 -0.03119 -3.13901 D18 0.05400 -0.00119 0.00000 -0.00858 -0.00782 0.04618 D19 -2.85599 -0.00430 0.00000 -0.21243 -0.20907 -3.06506 D20 0.17521 0.00815 0.00000 0.26417 0.26086 0.43608 D21 0.27560 -0.00375 0.00000 -0.23049 -0.22718 0.04842 D22 -2.97639 0.00869 0.00000 0.24611 0.24275 -2.73364 D23 0.00495 0.00020 0.00000 0.00411 0.00423 0.00917 D24 -3.12275 0.00038 0.00000 0.00567 0.00545 -3.11730 D25 3.12529 -0.00075 0.00000 -0.02010 -0.01937 3.10592 D26 -0.00241 -0.00057 0.00000 -0.01854 -0.01814 -0.02056 D27 0.00289 0.00077 0.00000 0.01634 0.01615 0.01905 D28 -3.12651 -0.00004 0.00000 0.00160 0.00138 -3.12513 D29 3.13112 0.00060 0.00000 0.01461 0.01472 -3.13734 D30 0.00172 -0.00021 0.00000 -0.00013 -0.00005 0.00167 D31 -0.04215 -0.00017 0.00000 0.00957 0.00952 -0.03264 D32 3.14113 -0.00135 0.00000 -0.01319 -0.01293 3.12820 D33 3.08681 0.00066 0.00000 0.02502 0.02479 3.11160 D34 -0.01309 -0.00051 0.00000 0.00226 0.00235 -0.01074 D35 -1.75309 -0.01103 0.00000 -0.43470 -0.42701 -2.18010 D36 1.47058 0.00431 0.00000 0.07604 0.06435 1.53493 D37 2.43231 -0.00843 0.00000 -0.36492 -0.35590 2.07641 D38 -0.62720 0.00692 0.00000 0.14583 0.13545 -0.49174 D39 0.46507 -0.01089 0.00000 -0.47137 -0.45900 0.00607 D40 -2.59444 0.00446 0.00000 0.03937 0.03236 -2.56208 Item Value Threshold Converged? Maximum Force 0.014678 0.000450 NO RMS Force 0.004567 0.000300 NO Maximum Displacement 0.572687 0.001800 NO RMS Displacement 0.158978 0.001200 NO Predicted change in Energy=-3.344671D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619039 0.581663 0.270495 2 6 0 -0.772852 -0.849714 0.217070 3 6 0 -2.089658 -1.345527 -0.123190 4 6 0 -3.150083 -0.502061 -0.357261 5 6 0 -2.983079 0.908518 -0.282368 6 6 0 -1.737855 1.426071 0.006086 7 6 0 0.654167 1.273553 0.405490 8 6 0 0.224472 -1.773367 0.429789 9 1 0 -2.228533 -2.424188 -0.148708 10 1 0 -4.137946 -0.898790 -0.589894 11 1 0 -3.838108 1.553535 -0.455937 12 1 0 -1.591042 2.503561 0.054630 13 1 0 0.599249 2.242964 -0.130586 14 1 0 -0.106660 -2.788203 0.263679 15 16 0 1.823063 0.160083 -0.452212 16 8 0 2.919367 -0.227458 0.348393 17 8 0 1.885055 0.457077 -1.825929 18 1 0 1.055614 1.432874 1.415107 19 1 0 1.121203 -1.768687 0.952505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440609 0.000000 3 C 2.455967 1.447614 0.000000 4 C 2.823955 2.470212 1.375037 0.000000 5 C 2.449730 2.868086 2.429868 1.422404 0.000000 6 C 1.426425 2.480916 2.796826 2.417458 1.379003 7 C 1.455331 2.565180 3.829838 4.266956 3.719672 8 C 2.506602 1.375877 2.417442 3.690973 4.241232 9 H 3.435308 2.175263 1.087863 2.141802 3.419668 10 H 3.913403 3.460847 2.147760 1.089673 2.166715 11 H 3.440152 3.952764 3.401818 2.169929 1.085011 12 H 2.164504 3.455470 3.885321 3.410869 2.143711 13 H 2.098812 3.401203 4.484144 4.652315 3.825815 14 H 3.408604 2.050299 2.482592 3.856739 4.715686 15 S 2.581453 2.864682 4.205295 5.017931 4.867032 16 O 3.630573 3.746589 5.153911 6.116500 6.043771 17 O 3.268180 3.598057 4.684767 5.331936 5.126900 18 H 2.199808 3.160504 4.469743 4.957131 4.412188 19 H 3.002953 2.229982 3.412596 4.643674 5.053461 6 7 8 9 10 6 C 0.000000 7 C 2.429930 0.000000 8 C 3.777123 3.077166 0.000000 9 H 3.884484 4.721269 2.602971 0.000000 10 H 3.394202 5.354831 4.564573 2.483413 0.000000 11 H 2.154245 4.582683 5.325161 4.302023 2.474216 12 H 1.088529 2.583987 4.661432 4.972971 4.298619 13 H 2.479526 1.109122 4.072517 5.457013 5.702859 14 H 4.526286 4.134831 1.080339 2.192012 4.533182 15 S 3.806955 1.828055 2.659257 4.815185 6.055890 16 O 4.953893 2.717981 3.107880 5.619040 7.150996 17 O 4.173812 2.675994 3.580597 5.294937 6.296245 18 H 3.128715 1.098121 3.455667 5.301704 6.035707 19 H 4.390490 3.126111 1.037970 3.586514 5.549267 11 12 13 14 15 11 H 0.000000 12 H 2.492495 0.000000 13 H 4.502367 2.213502 0.000000 14 H 5.769943 5.499987 5.095723 0.000000 15 S 5.830145 4.171918 2.437121 3.595653 0.000000 16 O 7.034369 5.280961 3.422770 3.965025 1.411750 17 O 5.986125 4.450601 2.777926 4.343412 1.406821 18 H 5.240599 3.162602 1.803797 4.527048 2.386600 19 H 6.133159 5.139509 4.187943 1.738258 2.487165 16 17 18 19 16 O 0.000000 17 O 2.503211 0.000000 18 H 2.714436 3.484891 0.000000 19 H 2.444122 3.641042 3.235475 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572106 -0.505188 0.484210 2 6 0 0.760834 0.899604 0.226729 3 6 0 2.075064 1.302091 -0.227575 4 6 0 3.102678 0.401460 -0.381191 5 6 0 2.902196 -0.979368 -0.104868 6 6 0 1.656777 -1.412770 0.298544 7 6 0 -0.712091 -1.131448 0.761020 8 6 0 -0.202539 1.874687 0.345737 9 1 0 2.240827 2.362026 -0.407868 10 1 0 4.090181 0.731046 -0.703057 11 1 0 3.732305 -1.668740 -0.218597 12 1 0 1.484058 -2.468122 0.501754 13 1 0 -0.704450 -2.166745 0.363210 14 1 0 0.147832 2.846008 0.028078 15 16 0 -1.885742 -0.110611 -0.199303 16 8 0 -2.937860 0.417900 0.579645 17 8 0 -2.011673 -0.592035 -1.515175 18 1 0 -1.075853 -1.137361 1.797124 19 1 0 -1.076921 1.970330 0.896818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1609954 0.6834088 0.5974095 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 337.4065248155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.008987 0.010527 -0.006274 Ang= 1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238555057568E-01 A.U. after 18 cycles NFock= 17 Conv=0.81D-08 -V/T= 1.0007 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 -0.017085435 -0.005220359 -0.002530267 2 6 -0.011321488 0.028531216 0.008235382 3 6 -0.007423313 0.006430826 -0.000569950 4 6 0.004854275 -0.004016030 0.001993310 5 6 0.005465966 0.000596971 0.000540647 6 6 -0.006730429 -0.005853157 -0.000699954 7 6 0.011392625 -0.012618410 -0.007571486 8 6 0.008117930 0.008902356 -0.013240294 9 1 -0.000354649 -0.000330870 -0.001267131 10 1 0.000457055 -0.000324733 -0.000278609 11 1 0.000012858 0.000537544 -0.000042175 12 1 -0.001082436 0.000806213 -0.000240950 13 1 0.003791959 0.005322636 0.004141474 14 1 0.010202292 -0.008541784 -0.006902340 15 16 -0.016790930 -0.016782937 0.008754374 16 8 0.008640520 -0.000794648 0.005738003 17 8 0.000621395 0.000114341 -0.013775460 18 1 -0.002188070 -0.001057954 0.003886028 19 1 0.009419874 0.004298781 0.013829398 ------------------------------------------------------------------- Cartesian Forces: Max 0.028531216 RMS 0.008165470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.068499745 RMS 0.014254436 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15491 -0.00271 0.01105 0.01243 0.01464 Eigenvalues --- 0.01623 0.01899 0.02014 0.02663 0.02941 Eigenvalues --- 0.03121 0.03336 0.03403 0.04422 0.05729 Eigenvalues --- 0.07973 0.08686 0.09506 0.10130 0.10912 Eigenvalues --- 0.10996 0.11098 0.11334 0.12790 0.15300 Eigenvalues --- 0.15605 0.15824 0.16378 0.17487 0.22291 Eigenvalues --- 0.23285 0.24045 0.25279 0.26282 0.26527 Eigenvalues --- 0.26561 0.27361 0.28019 0.28188 0.28471 Eigenvalues --- 0.33331 0.42591 0.44495 0.47830 0.49114 Eigenvalues --- 0.52392 0.53292 0.54291 0.56368 0.64029 Eigenvalues --- 0.72090 Eigenvectors required to have negative eigenvalues: D38 D36 D40 D14 A2 1 -0.31171 -0.28585 -0.25759 0.25237 0.24140 D39 D11 A30 D35 D13 1 0.22935 0.20936 0.20257 0.20109 0.19573 RFO step: Lambda0=1.880016097D-02 Lambda=-3.92372076D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.813 Iteration 1 RMS(Cart)= 0.13351525 RMS(Int)= 0.02202216 Iteration 2 RMS(Cart)= 0.03418792 RMS(Int)= 0.00183309 Iteration 3 RMS(Cart)= 0.00089573 RMS(Int)= 0.00165035 Iteration 4 RMS(Cart)= 0.00000370 RMS(Int)= 0.00165034 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00165034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72236 -0.04162 0.00000 -0.02562 -0.02546 2.69689 R2 2.69555 -0.00304 0.00000 0.00208 0.00210 2.69766 R3 2.75018 -0.00738 0.00000 -0.00496 -0.00496 2.74522 R4 2.73559 -0.00073 0.00000 -0.01483 -0.01465 2.72094 R5 2.60003 0.01600 0.00000 0.01911 0.01911 2.61915 R6 2.59844 -0.00428 0.00000 -0.01026 -0.01029 2.58815 R7 2.05576 0.00040 0.00000 0.00263 0.00263 2.05839 R8 2.68795 0.00534 0.00000 0.00120 0.00101 2.68897 R9 2.05918 -0.00024 0.00000 0.00203 0.00203 2.06122 R10 2.60594 -0.00292 0.00000 -0.00995 -0.01009 2.59585 R11 2.05037 0.00032 0.00000 0.00811 0.00811 2.05849 R12 2.05702 0.00064 0.00000 0.00140 0.00140 2.05842 R13 2.09594 0.00246 0.00000 -0.02850 -0.02850 2.06744 R14 3.45452 0.00549 0.00000 0.14336 0.14336 3.59788 R15 2.07515 0.00262 0.00000 -0.00886 -0.00886 2.06629 R16 2.04154 0.00596 0.00000 0.01957 0.01957 2.06112 R17 1.96148 0.01512 0.00000 0.03693 0.03693 1.99841 R18 2.66782 0.01018 0.00000 0.06295 0.06295 2.73077 R19 2.65851 0.01350 0.00000 0.06010 0.06010 2.71860 A1 2.09158 0.01260 0.00000 0.00035 0.00065 2.09223 A2 2.17635 -0.06850 0.00000 -0.06470 -0.06499 2.11136 A3 2.00640 0.05531 0.00000 0.06542 0.06545 2.07185 A4 2.03325 0.00612 0.00000 0.01687 0.01569 2.04895 A5 2.19431 -0.04492 0.00000 -0.05227 -0.05367 2.14064 A6 2.05531 0.03868 0.00000 0.03295 0.03079 2.08610 A7 2.13108 -0.00803 0.00000 -0.01194 -0.01157 2.11951 A8 2.05019 0.00458 0.00000 0.01233 0.01212 2.06232 A9 2.10108 0.00346 0.00000 -0.00026 -0.00041 2.10068 A10 2.10459 -0.00001 0.00000 -0.00154 -0.00162 2.10297 A11 2.10849 -0.00046 0.00000 -0.00367 -0.00368 2.10481 A12 2.07001 0.00049 0.00000 0.00541 0.00540 2.07541 A13 2.08200 -0.00023 0.00000 0.01015 0.00995 2.09195 A14 2.08127 0.00055 0.00000 -0.00100 -0.00094 2.08033 A15 2.11992 -0.00033 0.00000 -0.00919 -0.00913 2.11078 A16 2.12335 -0.01053 0.00000 -0.01450 -0.01463 2.10872 A17 2.06226 0.00647 0.00000 0.00379 0.00365 2.06592 A18 2.09742 0.00406 0.00000 0.01120 0.01107 2.10850 A19 1.90432 0.01369 0.00000 0.04282 0.04126 1.94559 A20 1.79908 -0.03944 0.00000 -0.07357 -0.07636 1.72272 A21 2.06472 0.00573 0.00000 -0.01135 -0.02010 2.04462 A22 1.91480 0.01688 0.00000 0.00511 0.00636 1.92116 A23 1.91311 -0.00646 0.00000 0.11225 0.11111 2.02422 A24 1.86083 0.00946 0.00000 -0.09171 -0.09526 1.76558 A25 1.96565 0.01891 0.00000 0.01739 0.01363 1.97928 A26 2.34768 -0.01507 0.00000 0.00881 0.00529 2.35297 A27 1.92460 -0.00281 0.00000 -0.07538 -0.07947 1.84513 A28 1.97978 -0.00302 0.00000 0.00840 0.00718 1.98696 A29 1.93664 0.00468 0.00000 -0.00560 -0.00683 1.92981 A30 2.18645 -0.00114 0.00000 0.05576 0.05431 2.24076 D1 0.00946 -0.00032 0.00000 0.04639 0.04656 0.05602 D2 3.12325 -0.00447 0.00000 -0.05987 -0.05768 3.06557 D3 -2.98209 -0.00030 0.00000 0.03158 0.03165 -2.95044 D4 0.13169 -0.00445 0.00000 -0.07468 -0.07259 0.05910 D5 0.01813 0.00243 0.00000 -0.02721 -0.02667 -0.00854 D6 3.14085 0.00301 0.00000 0.00316 0.00305 -3.13928 D7 3.02375 -0.00759 0.00000 -0.02411 -0.02277 3.00098 D8 -0.13672 -0.00701 0.00000 0.00626 0.00694 -0.12977 D9 2.58319 -0.00661 0.00000 0.09904 0.09802 2.68121 D10 0.54906 -0.01198 0.00000 0.11170 0.11312 0.66218 D11 -1.49811 0.00165 0.00000 0.28651 0.28631 -1.21180 D12 -0.41490 -0.00392 0.00000 0.08925 0.08810 -0.32680 D13 -2.44903 -0.00929 0.00000 0.10191 0.10320 -2.34583 D14 1.78699 0.00434 0.00000 0.27673 0.27639 2.06338 D15 -0.02293 -0.00189 0.00000 -0.04326 -0.04365 -0.06658 D16 -3.12092 -0.00209 0.00000 -0.04674 -0.04772 3.11455 D17 -3.13901 0.00326 0.00000 0.05562 0.05859 -3.08042 D18 0.04618 0.00306 0.00000 0.05214 0.05453 0.10071 D19 -3.06506 0.01096 0.00000 0.04341 0.04360 -3.02145 D20 0.43608 0.00580 0.00000 0.24738 0.24609 0.68217 D21 0.04842 0.00628 0.00000 -0.06431 -0.06303 -0.01461 D22 -2.73364 0.00112 0.00000 0.13966 0.13946 -2.59417 D23 0.00917 0.00204 0.00000 0.01903 0.01938 0.02856 D24 -3.11730 0.00036 0.00000 0.00316 0.00304 -3.11426 D25 3.10592 0.00226 0.00000 0.02291 0.02383 3.12975 D26 -0.02056 0.00058 0.00000 0.00703 0.00749 -0.01306 D27 0.01905 0.00002 0.00000 0.00310 0.00270 0.02175 D28 -3.12513 -0.00165 0.00000 -0.01140 -0.01173 -3.13686 D29 -3.13734 0.00165 0.00000 0.01855 0.01869 -3.11865 D30 0.00167 -0.00002 0.00000 0.00405 0.00426 0.00593 D31 -0.03264 -0.00216 0.00000 0.00131 0.00114 -0.03150 D32 3.12820 -0.00277 0.00000 -0.02957 -0.02921 3.09899 D33 3.11160 -0.00046 0.00000 0.01613 0.01581 3.12742 D34 -0.01074 -0.00107 0.00000 -0.01475 -0.01454 -0.02529 D35 -2.18010 0.00273 0.00000 -0.14162 -0.14439 -2.32449 D36 1.53493 0.00238 0.00000 -0.24332 -0.24657 1.28836 D37 2.07641 -0.00008 0.00000 -0.15525 -0.15556 1.92085 D38 -0.49174 -0.00043 0.00000 -0.25695 -0.25774 -0.74948 D39 0.00607 -0.00684 0.00000 -0.23915 -0.23535 -0.22928 D40 -2.56208 -0.00720 0.00000 -0.34084 -0.33752 -2.89961 Item Value Threshold Converged? Maximum Force 0.068500 0.000450 NO RMS Force 0.014254 0.000300 NO Maximum Displacement 0.776627 0.001800 NO RMS Displacement 0.161291 0.001200 NO Predicted change in Energy=-2.161323D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646579 0.643485 0.325318 2 6 0 -0.774841 -0.777354 0.286873 3 6 0 -2.039302 -1.317101 -0.140918 4 6 0 -3.104292 -0.503710 -0.423706 5 6 0 -2.976406 0.910633 -0.334048 6 6 0 -1.769839 1.467557 0.013780 7 6 0 0.649379 1.272309 0.513550 8 6 0 0.297747 -1.630797 0.492217 9 1 0 -2.142685 -2.399850 -0.199558 10 1 0 -4.063502 -0.928597 -0.722238 11 1 0 -3.838351 1.537414 -0.559390 12 1 0 -1.643895 2.548958 0.048639 13 1 0 0.675808 2.274319 0.075142 14 1 0 0.057569 -2.679451 0.312610 15 16 0 1.703923 0.075950 -0.526429 16 8 0 2.918234 -0.353086 0.128989 17 8 0 1.474081 0.289438 -1.930435 18 1 0 1.117006 1.167000 1.496320 19 1 0 1.133282 -1.635213 1.140439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427135 0.000000 3 C 2.449684 1.439859 0.000000 4 C 2.813796 2.450744 1.369590 0.000000 5 C 2.436026 2.842838 2.424512 1.422940 0.000000 6 C 1.427538 2.470674 2.801939 2.420341 1.373663 7 C 1.452707 2.506174 3.789774 4.257082 3.741062 8 C 2.468190 1.385992 2.441529 3.699069 4.226305 9 H 3.431576 2.177178 1.089253 2.137821 3.416500 10 H 3.904380 3.443323 2.141553 1.090749 2.171460 11 H 3.430631 3.931845 3.399993 2.173347 1.089304 12 H 2.168413 3.446210 3.890847 3.416819 2.146192 13 H 2.114453 3.385546 4.507416 4.717568 3.919915 14 H 3.396747 2.076425 2.541369 3.908117 4.744667 15 S 2.563674 2.744787 4.012598 4.844119 4.758065 16 O 3.706695 3.720717 5.057603 6.049710 6.046335 17 O 3.116243 3.333489 4.257605 4.884754 4.768770 18 H 2.180720 2.970245 4.337463 4.929211 4.491323 19 H 3.004129 2.259520 3.436330 4.656596 5.054203 6 7 8 9 10 6 C 0.000000 7 C 2.478005 0.000000 8 C 3.755477 2.924402 0.000000 9 H 3.891190 4.667858 2.650604 0.000000 10 H 3.397670 5.346252 4.581318 2.475342 0.000000 11 H 2.147591 4.621819 5.315143 4.301954 2.481616 12 H 1.089268 2.665536 4.630019 4.980069 4.306058 13 H 2.576008 1.094040 3.945479 5.465090 5.775425 14 H 4.541629 4.000878 1.090697 2.276314 4.595609 15 S 3.780929 1.903916 2.434739 4.586155 5.857529 16 O 5.030512 2.817357 2.937930 5.469011 7.056943 17 O 3.961181 2.760296 3.307613 4.827960 5.797256 18 H 3.259161 1.093435 3.083354 5.120937 6.012585 19 H 4.395982 3.013443 1.057511 3.621079 5.565558 11 12 13 14 15 11 H 0.000000 12 H 2.491698 0.000000 13 H 4.617715 2.336054 0.000000 14 H 5.806938 5.504627 4.997844 0.000000 15 S 5.731821 4.201709 2.500347 3.317635 0.000000 16 O 7.049773 5.407526 3.454654 3.691761 1.445059 17 O 5.626646 4.329427 2.932461 3.981465 1.438623 18 H 5.377612 3.410009 1.854874 4.161581 2.371997 19 H 6.137761 5.139263 4.077815 1.712569 2.456045 16 17 18 19 16 O 0.000000 17 O 2.596082 0.000000 18 H 2.724826 3.555314 0.000000 19 H 2.419284 3.640150 2.824767 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585039 -0.558405 0.561613 2 6 0 0.676690 0.851177 0.358159 3 6 0 1.910043 1.364194 -0.179287 4 6 0 2.983050 0.545543 -0.412188 5 6 0 2.893589 -0.851764 -0.158638 6 6 0 1.715411 -1.389757 0.298977 7 6 0 -0.686819 -1.187733 0.872554 8 6 0 -0.407880 1.700668 0.509977 9 1 0 1.984388 2.435146 -0.363691 10 1 0 3.919283 0.953001 -0.795830 11 1 0 3.761383 -1.482611 -0.347183 12 1 0 1.617577 -2.462523 0.460547 13 1 0 -0.705440 -2.233359 0.551239 14 1 0 -0.200705 2.726773 0.203698 15 16 0 -1.809814 -0.138610 -0.251331 16 8 0 -3.008156 0.337544 0.400935 17 8 0 -1.629078 -0.505428 -1.630612 18 1 0 -1.118665 -0.980971 1.855589 19 1 0 -1.217661 1.761834 1.187357 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1514938 0.7122911 0.6355363 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 339.4593861480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999444 -0.022023 0.013684 -0.020957 Ang= -3.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.551250653604E-02 A.U. after 19 cycles NFock= 18 Conv=0.33D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017551733 0.000911624 0.001926613 2 6 -0.016199419 0.022583820 0.002058378 3 6 -0.000597891 -0.000867005 0.004127486 4 6 -0.002335738 0.002672346 -0.000314941 5 6 -0.002666943 -0.000639788 -0.001297141 6 6 0.003929885 -0.002896226 -0.000096766 7 6 0.018550394 -0.025354610 -0.019030775 8 6 0.025545779 0.005985512 -0.016448470 9 1 0.000457993 -0.000044795 -0.000598603 10 1 0.000301454 0.000555597 -0.000115506 11 1 0.000557318 -0.000749205 0.000398849 12 1 -0.000914072 0.000049156 0.000571674 13 1 0.004631268 0.006422469 0.006309556 14 1 0.010081008 -0.001703901 -0.010260740 15 16 -0.019382933 -0.032574659 0.010364190 16 8 -0.012122488 0.014782553 -0.013759824 17 8 0.009716141 -0.001911446 0.016291501 18 1 -0.002251243 0.006801996 0.005928597 19 1 0.000251221 0.005976562 0.013945920 ------------------------------------------------------------------- Cartesian Forces: Max 0.032574659 RMS 0.010724662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078119885 RMS 0.017277640 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14702 0.00662 0.01169 0.01239 0.01455 Eigenvalues --- 0.01767 0.01889 0.02071 0.02692 0.02965 Eigenvalues --- 0.03122 0.03331 0.03398 0.04391 0.05693 Eigenvalues --- 0.07824 0.08654 0.09510 0.10156 0.10911 Eigenvalues --- 0.11021 0.11100 0.11351 0.12795 0.15303 Eigenvalues --- 0.15585 0.15819 0.16346 0.17434 0.22189 Eigenvalues --- 0.23178 0.24153 0.25317 0.26277 0.26536 Eigenvalues --- 0.26569 0.27351 0.27987 0.28187 0.28477 Eigenvalues --- 0.33157 0.42530 0.44083 0.47253 0.49021 Eigenvalues --- 0.52369 0.53280 0.54184 0.56722 0.63975 Eigenvalues --- 0.71998 Eigenvectors required to have negative eigenvalues: D39 D20 D35 D37 A2 1 0.39497 -0.34189 0.31731 0.29432 0.26195 D22 A20 D19 A3 D38 1 -0.25886 0.20983 -0.18501 -0.18319 -0.16511 RFO step: Lambda0=4.615900343D-02 Lambda=-3.39695601D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06121149 RMS(Int)= 0.00507143 Iteration 2 RMS(Cart)= 0.00482996 RMS(Int)= 0.00304517 Iteration 3 RMS(Cart)= 0.00001659 RMS(Int)= 0.00304514 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00304514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69689 -0.04248 0.00000 0.00814 0.00782 2.70472 R2 2.69766 -0.00664 0.00000 0.01179 0.01171 2.70937 R3 2.74522 -0.01376 0.00000 -0.01401 -0.01401 2.73120 R4 2.72094 -0.00207 0.00000 -0.00001 -0.00025 2.72069 R5 2.61915 0.01956 0.00000 0.02153 0.02153 2.64067 R6 2.58815 0.00725 0.00000 -0.00157 -0.00149 2.58666 R7 2.05839 0.00003 0.00000 -0.00024 -0.00024 2.05815 R8 2.68897 0.00605 0.00000 0.00441 0.00473 2.69370 R9 2.06122 -0.00045 0.00000 -0.00100 -0.00100 2.06021 R10 2.59585 0.00509 0.00000 -0.00322 -0.00298 2.59287 R11 2.05849 -0.00095 0.00000 0.00015 0.00015 2.05864 R12 2.05842 -0.00004 0.00000 0.00075 0.00075 2.05916 R13 2.06744 0.00347 0.00000 0.00123 0.00123 2.06866 R14 3.59788 -0.00673 0.00000 0.07817 0.07817 3.67605 R15 2.06629 0.00371 0.00000 -0.00564 -0.00564 2.06065 R16 2.06112 0.00111 0.00000 -0.00373 -0.00373 2.05739 R17 1.99841 0.00872 0.00000 0.00717 0.00717 2.00558 R18 2.73077 -0.02082 0.00000 -0.01458 -0.01458 2.71618 R19 2.71860 -0.01774 0.00000 -0.01742 -0.01742 2.70118 A1 2.09223 0.01661 0.00000 -0.02819 -0.03093 2.06130 A2 2.11136 -0.07812 0.00000 0.02185 0.02053 2.13189 A3 2.07185 0.06064 0.00000 -0.00631 -0.00735 2.06450 A4 2.04895 0.00723 0.00000 0.02611 0.02434 2.07328 A5 2.14064 -0.05363 0.00000 -0.03132 -0.03079 2.10985 A6 2.08610 0.04554 0.00000 0.01002 0.01051 2.09661 A7 2.11951 -0.01055 0.00000 -0.00489 -0.00605 2.11346 A8 2.06232 0.00488 0.00000 -0.00122 -0.00071 2.06160 A9 2.10068 0.00572 0.00000 0.00668 0.00721 2.10789 A10 2.10297 0.00004 0.00000 -0.00487 -0.00544 2.09753 A11 2.10481 0.00040 0.00000 0.00633 0.00661 2.11142 A12 2.07541 -0.00044 0.00000 -0.00146 -0.00117 2.07423 A13 2.09195 -0.00121 0.00000 0.00488 0.00449 2.09644 A14 2.08033 0.00033 0.00000 -0.00571 -0.00552 2.07480 A15 2.11078 0.00086 0.00000 0.00088 0.00108 2.11186 A16 2.10872 -0.01213 0.00000 0.01291 0.01193 2.12065 A17 2.06592 0.00684 0.00000 -0.00783 -0.00766 2.05826 A18 2.10850 0.00531 0.00000 -0.00472 -0.00453 2.10397 A19 1.94559 0.01493 0.00000 -0.01590 -0.01555 1.93004 A20 1.72272 -0.05487 0.00000 0.05176 0.05142 1.77414 A21 2.04462 0.00746 0.00000 0.05256 0.05303 2.09765 A22 1.92116 0.03027 0.00000 -0.01933 -0.01950 1.90166 A23 2.02422 -0.01107 0.00000 -0.02189 -0.02288 2.00134 A24 1.76558 0.00836 0.00000 -0.04418 -0.04570 1.71987 A25 1.97928 0.01775 0.00000 0.01390 0.01335 1.99263 A26 2.35297 -0.01919 0.00000 -0.00984 -0.01036 2.34261 A27 1.84513 0.00247 0.00000 0.02415 0.02356 1.86870 A28 1.98696 -0.00553 0.00000 0.03645 0.02048 2.00744 A29 1.92981 0.00601 0.00000 0.03485 0.01886 1.94866 A30 2.24076 -0.00632 0.00000 0.08481 0.06843 2.30919 D1 0.05602 -0.00330 0.00000 -0.14000 -0.13945 -0.08342 D2 3.06557 -0.00717 0.00000 -0.09683 -0.09632 2.96925 D3 -2.95044 -0.00049 0.00000 -0.02966 -0.02963 -2.98007 D4 0.05910 -0.00437 0.00000 0.01351 0.01350 0.07260 D5 -0.00854 0.00621 0.00000 0.10677 0.10539 0.09685 D6 -3.13928 0.00461 0.00000 0.06941 0.06791 -3.07137 D7 3.00098 -0.00717 0.00000 0.00115 0.00214 3.00311 D8 -0.12977 -0.00878 0.00000 -0.03621 -0.03534 -0.16511 D9 2.68121 -0.01369 0.00000 -0.01630 -0.01682 2.66439 D10 0.66218 -0.02535 0.00000 -0.01509 -0.01502 0.64716 D11 -1.21180 -0.00540 0.00000 -0.01061 -0.01169 -1.22349 D12 -0.32680 -0.00774 0.00000 0.09448 0.09497 -0.23182 D13 -2.34583 -0.01940 0.00000 0.09568 0.09677 -2.24905 D14 2.06338 0.00055 0.00000 0.10016 0.10010 2.16348 D15 -0.06658 -0.00097 0.00000 0.09715 0.09833 0.03175 D16 3.11455 -0.00275 0.00000 0.08052 0.08159 -3.08705 D17 -3.08042 0.01051 0.00000 0.05871 0.05880 -3.02162 D18 0.10071 0.00873 0.00000 0.04208 0.04206 0.14277 D19 -3.02145 0.01470 0.00000 -0.10562 -0.10529 -3.12674 D20 0.68217 0.00842 0.00000 -0.18458 -0.18444 0.49773 D21 -0.01461 0.00775 0.00000 -0.06049 -0.06064 -0.07525 D22 -2.59417 0.00148 0.00000 -0.13945 -0.13979 -2.73396 D23 0.02856 0.00329 0.00000 -0.01761 -0.01704 0.01151 D24 -3.11426 0.00006 0.00000 -0.01796 -0.01788 -3.13214 D25 3.12975 0.00508 0.00000 -0.00080 -0.00005 3.12970 D26 -0.01306 0.00185 0.00000 -0.00115 -0.00089 -0.01395 D27 0.02175 -0.00125 0.00000 -0.02198 -0.02212 -0.00037 D28 -3.13686 -0.00279 0.00000 -0.01829 -0.01876 3.12757 D29 -3.11865 0.00193 0.00000 -0.02164 -0.02130 -3.13995 D30 0.00593 0.00039 0.00000 -0.01795 -0.01794 -0.01201 D31 -0.03150 -0.00379 0.00000 -0.02299 -0.02362 -0.05512 D32 3.09899 -0.00214 0.00000 0.01527 0.01481 3.11380 D33 3.12742 -0.00222 0.00000 -0.02668 -0.02699 3.10042 D34 -0.02529 -0.00057 0.00000 0.01158 0.01144 -0.01385 D35 -2.32449 -0.00551 0.00000 0.16159 0.16297 -2.16153 D36 1.28836 0.00633 0.00000 -0.13072 -0.13154 1.15683 D37 1.92085 -0.00634 0.00000 0.16114 0.16282 2.08367 D38 -0.74948 0.00550 0.00000 -0.13118 -0.13168 -0.88116 D39 -0.22928 -0.01254 0.00000 0.22083 0.22105 -0.00823 D40 -2.89961 -0.00070 0.00000 -0.07149 -0.07345 -2.97306 Item Value Threshold Converged? Maximum Force 0.078120 0.000450 NO RMS Force 0.017278 0.000300 NO Maximum Displacement 0.291799 0.001800 NO RMS Displacement 0.061487 0.001200 NO Predicted change in Energy= 9.799666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655345 0.637835 0.376689 2 6 0 -0.797375 -0.782701 0.274465 3 6 0 -2.073550 -1.325944 -0.111648 4 6 0 -3.127993 -0.507256 -0.414162 5 6 0 -2.972979 0.908861 -0.364472 6 6 0 -1.765524 1.457341 -0.012556 7 6 0 0.630387 1.270627 0.564659 8 6 0 0.303512 -1.627381 0.439525 9 1 0 -2.184277 -2.409157 -0.135799 10 1 0 -4.096038 -0.920760 -0.697847 11 1 0 -3.822358 1.540451 -0.622177 12 1 0 -1.631795 2.538659 0.002684 13 1 0 0.624874 2.283894 0.150408 14 1 0 0.074598 -2.685577 0.324881 15 16 0 1.784218 0.147809 -0.527164 16 8 0 2.903476 -0.429093 0.165944 17 8 0 1.465003 0.256811 -1.916198 18 1 0 1.157528 1.169886 1.513898 19 1 0 1.210973 -1.562402 0.986026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431274 0.000000 3 C 2.471073 1.439728 0.000000 4 C 2.837370 2.445784 1.368801 0.000000 5 C 2.448306 2.828935 2.422240 1.425443 0.000000 6 C 1.433736 2.457128 2.802030 2.424304 1.372087 7 C 1.445291 2.517712 3.809310 4.271344 3.738771 8 C 2.460601 1.397384 2.458674 3.709271 4.220702 9 H 3.447381 2.176505 1.089126 2.141334 3.418126 10 H 3.927113 3.441748 2.144356 1.090218 2.172537 11 H 3.441281 3.918102 3.396350 2.172215 1.089386 12 H 2.169439 3.435339 3.891449 3.419060 2.142387 13 H 2.097540 3.382630 4.514542 4.710973 3.885919 14 H 3.403023 2.093756 2.579476 3.943076 4.762658 15 S 2.647366 2.858859 4.150539 4.956985 4.820435 16 O 3.721285 3.719289 5.064799 6.059807 6.050140 17 O 3.146171 3.316315 4.275848 4.892395 4.746442 18 H 2.205183 3.028273 4.394477 4.989580 4.545052 19 H 2.948809 2.268857 3.471151 4.679795 5.043455 6 7 8 9 10 6 C 0.000000 7 C 2.471523 0.000000 8 C 3.741763 2.919068 0.000000 9 H 3.891060 4.685487 2.670443 0.000000 10 H 3.399454 5.360522 4.598801 2.487178 0.000000 11 H 2.146884 4.616094 5.308971 4.303403 2.477537 12 H 1.089663 2.653524 4.614340 4.980492 4.304744 13 H 2.534512 1.094689 3.935090 5.477040 5.768567 14 H 4.545731 4.002242 1.088725 2.321885 4.642710 15 S 3.818424 1.945282 2.505649 4.737108 5.978995 16 O 5.038855 2.866175 2.875857 5.467809 7.069730 17 O 3.937185 2.806966 3.232441 4.857412 5.813453 18 H 3.310124 1.090450 3.115818 5.167079 6.071456 19 H 4.356092 2.922444 1.061306 3.674671 5.604596 11 12 13 14 15 11 H 0.000000 12 H 2.487054 0.000000 13 H 4.574655 2.275804 0.000000 14 H 5.826018 5.505291 5.002887 0.000000 15 S 5.777731 4.203100 2.523102 3.417141 0.000000 16 O 7.052452 5.422443 3.542960 3.622090 1.437342 17 O 5.592710 4.298732 3.014256 3.951368 1.429404 18 H 5.431334 3.455087 1.839521 4.177451 2.367133 19 H 6.127677 5.085960 3.979417 1.729157 2.354394 16 17 18 19 16 O 0.000000 17 O 2.622019 0.000000 18 H 2.724344 3.562837 0.000000 19 H 2.195789 3.434672 2.783326 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597771 -0.551890 0.604390 2 6 0 0.705704 0.852157 0.348373 3 6 0 1.955766 1.373955 -0.139365 4 6 0 3.016359 0.546598 -0.392818 5 6 0 2.893533 -0.858840 -0.188996 6 6 0 1.711056 -1.388249 0.262779 7 6 0 -0.666806 -1.183840 0.904973 8 6 0 -0.406625 1.690005 0.464206 9 1 0 2.042360 2.450327 -0.281212 10 1 0 3.964886 0.944799 -0.753798 11 1 0 3.746780 -1.499058 -0.410022 12 1 0 1.601130 -2.464084 0.396418 13 1 0 -0.653984 -2.234971 0.599516 14 1 0 -0.204550 2.734020 0.230705 15 16 0 -1.881654 -0.203283 -0.255534 16 8 0 -2.988260 0.423837 0.413867 17 8 0 -1.608623 -0.452892 -1.636239 18 1 0 -1.162691 -0.992613 1.857134 19 1 0 -1.292954 1.667177 1.047533 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1422711 0.7012086 0.6265123 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 338.8061290982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001836 0.000050 0.001635 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217195130652E-01 A.U. after 19 cycles NFock= 18 Conv=0.42D-08 -V/T= 1.0006 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 -0.004175948 0.003028508 -0.009647152 2 6 0.019388648 0.002501388 0.012876480 3 6 -0.007287908 0.000730812 -0.000472100 4 6 0.001714561 -0.004168791 0.001208448 5 6 0.001275784 0.005020090 -0.000627718 6 6 -0.002150902 -0.000662727 0.002189022 7 6 0.007774235 -0.014647949 -0.013443080 8 6 -0.007883683 0.008206820 -0.004994686 9 1 0.000542779 0.000186363 -0.000826887 10 1 0.000390294 0.000326744 0.000063806 11 1 0.000843259 -0.000620923 0.000301189 12 1 -0.001054892 0.000130363 0.000125464 13 1 0.005276483 0.006519047 0.005834839 14 1 0.008503936 -0.000497586 -0.010070760 15 16 -0.027419307 -0.036474090 0.001622155 16 8 -0.003713182 0.020788854 -0.014448343 17 8 0.014478291 0.004474138 0.012329439 18 1 -0.003596251 0.002567016 0.006015305 19 1 -0.002906195 0.002591926 0.011964578 ------------------------------------------------------------------- Cartesian Forces: Max 0.036474090 RMS 0.009373103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037139493 RMS 0.009094725 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07135 0.00782 0.01178 0.01242 0.01463 Eigenvalues --- 0.01766 0.01879 0.01992 0.02676 0.02965 Eigenvalues --- 0.03120 0.03329 0.03368 0.04403 0.05681 Eigenvalues --- 0.07789 0.08721 0.09569 0.10008 0.10911 Eigenvalues --- 0.10976 0.11094 0.11334 0.12723 0.15326 Eigenvalues --- 0.15598 0.15800 0.16359 0.17379 0.22038 Eigenvalues --- 0.22835 0.24577 0.25716 0.26272 0.26540 Eigenvalues --- 0.26604 0.27356 0.27941 0.28185 0.28453 Eigenvalues --- 0.33137 0.42709 0.43456 0.46928 0.48993 Eigenvalues --- 0.52394 0.53282 0.53826 0.56104 0.63511 Eigenvalues --- 0.71915 Eigenvectors required to have negative eigenvalues: D20 D39 D35 D22 D37 1 0.42541 -0.40852 -0.33623 0.32700 -0.27989 A2 A20 D19 A3 A5 1 -0.20501 -0.17617 0.17164 0.14940 -0.13037 RFO step: Lambda0=2.646878229D-02 Lambda=-1.81151003D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10281255 RMS(Int)= 0.01738427 Iteration 2 RMS(Cart)= 0.01766367 RMS(Int)= 0.00178478 Iteration 3 RMS(Cart)= 0.00082263 RMS(Int)= 0.00160286 Iteration 4 RMS(Cart)= 0.00000182 RMS(Int)= 0.00160286 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00160286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70472 -0.01791 0.00000 0.01400 0.01409 2.71881 R2 2.70937 -0.00166 0.00000 0.03101 0.03089 2.74026 R3 2.73120 -0.01402 0.00000 -0.04871 -0.04871 2.68249 R4 2.72069 0.00361 0.00000 0.05394 0.05381 2.77450 R5 2.64067 -0.00839 0.00000 -0.07006 -0.07006 2.57061 R6 2.58666 0.00020 0.00000 -0.03728 -0.03729 2.54937 R7 2.05815 -0.00022 0.00000 0.00146 0.00146 2.05961 R8 2.69370 0.00612 0.00000 0.03342 0.03352 2.72721 R9 2.06021 -0.00049 0.00000 -0.00132 -0.00132 2.05889 R10 2.59287 -0.00180 0.00000 -0.03284 -0.03277 2.56010 R11 2.05864 -0.00109 0.00000 -0.00506 -0.00506 2.05358 R12 2.05916 0.00000 0.00000 0.00254 0.00254 2.06171 R13 2.06866 0.00380 0.00000 0.02379 0.02379 2.09246 R14 3.67605 -0.00313 0.00000 0.04693 0.04693 3.72298 R15 2.06065 0.00326 0.00000 0.00791 0.00791 2.06856 R16 2.05739 -0.00024 0.00000 -0.00410 -0.00410 2.05329 R17 2.00558 0.00383 0.00000 0.01755 0.01755 2.02313 R18 2.71618 -0.01820 0.00000 -0.02959 -0.02959 2.68660 R19 2.70118 -0.01487 0.00000 -0.02582 -0.02582 2.67536 A1 2.06130 0.01113 0.00000 0.00390 0.00249 2.06379 A2 2.13189 -0.03714 0.00000 0.00093 -0.00057 2.13132 A3 2.06450 0.02527 0.00000 -0.02185 -0.02175 2.04275 A4 2.07328 -0.00151 0.00000 -0.03986 -0.04199 2.03129 A5 2.10985 -0.01798 0.00000 0.08013 0.07832 2.18816 A6 2.09661 0.01933 0.00000 -0.03152 -0.03312 2.06349 A7 2.11346 -0.00349 0.00000 0.02377 0.02295 2.13641 A8 2.06160 0.00147 0.00000 -0.02740 -0.02702 2.03459 A9 2.10789 0.00200 0.00000 0.00384 0.00424 2.11213 A10 2.09753 0.00143 0.00000 0.00198 0.00141 2.09895 A11 2.11142 -0.00056 0.00000 0.01305 0.01329 2.12470 A12 2.07423 -0.00088 0.00000 -0.01500 -0.01476 2.05947 A13 2.09644 -0.00121 0.00000 -0.01002 -0.01048 2.08596 A14 2.07480 0.00060 0.00000 -0.00843 -0.00820 2.06660 A15 2.11186 0.00059 0.00000 0.01853 0.01875 2.13061 A16 2.12065 -0.00628 0.00000 0.01246 0.01147 2.13212 A17 2.05826 0.00409 0.00000 -0.01036 -0.00999 2.04827 A18 2.10397 0.00223 0.00000 -0.00275 -0.00252 2.10145 A19 1.93004 0.01004 0.00000 0.04323 0.04393 1.97398 A20 1.77414 -0.02964 0.00000 0.06960 0.06625 1.84039 A21 2.09765 0.00107 0.00000 0.04814 0.04533 2.14297 A22 1.90166 0.01043 0.00000 -0.03479 -0.03667 1.86499 A23 2.00134 -0.00683 0.00000 -0.14014 -0.13975 1.86159 A24 1.71987 0.01318 0.00000 0.03331 0.02923 1.74910 A25 1.99263 0.01386 0.00000 0.08924 0.08458 2.07722 A26 2.34261 -0.01382 0.00000 -0.05714 -0.06176 2.28085 A27 1.86870 0.00056 0.00000 0.03678 0.03202 1.90072 A28 2.00744 -0.00270 0.00000 0.00274 0.00265 2.01009 A29 1.94866 0.00577 0.00000 0.02860 0.02851 1.97717 A30 2.30919 -0.00770 0.00000 -0.02754 -0.02763 2.28156 D1 -0.08342 0.00215 0.00000 -0.12490 -0.12342 -0.20684 D2 2.96925 0.00114 0.00000 -0.01376 -0.01068 2.95857 D3 -2.98007 0.00184 0.00000 -0.04143 -0.03989 -3.01996 D4 0.07260 0.00084 0.00000 0.06971 0.07284 0.14545 D5 0.09685 0.00010 0.00000 0.08573 0.08757 0.18442 D6 -3.07137 0.00169 0.00000 0.05779 0.05855 -3.01282 D7 3.00311 -0.00847 0.00000 0.00862 0.01111 3.01422 D8 -0.16511 -0.00688 0.00000 -0.01932 -0.01791 -0.18302 D9 2.66439 -0.00244 0.00000 0.06815 0.06972 2.73411 D10 0.64716 -0.00320 0.00000 0.05444 0.05507 0.70223 D11 -1.22349 0.00020 0.00000 -0.05214 -0.05314 -1.27663 D12 -0.23182 -0.00083 0.00000 0.14831 0.14908 -0.08274 D13 -2.24905 -0.00159 0.00000 0.13460 0.13443 -2.11462 D14 2.16348 0.00182 0.00000 0.02802 0.02622 2.18970 D15 0.03175 -0.00339 0.00000 0.10087 0.10001 0.13175 D16 -3.08705 -0.00221 0.00000 0.09037 0.08849 -2.99856 D17 -3.02162 -0.00045 0.00000 -0.01525 -0.01026 -3.03188 D18 0.14277 0.00074 0.00000 -0.02575 -0.02178 0.12099 D19 -3.12674 0.01175 0.00000 -0.13315 -0.13372 3.02272 D20 0.49773 0.00806 0.00000 -0.35109 -0.35254 0.14519 D21 -0.07525 0.00964 0.00000 -0.02085 -0.01940 -0.09465 D22 -2.73396 0.00595 0.00000 -0.23880 -0.23822 -2.97218 D23 0.01151 0.00151 0.00000 -0.02891 -0.02891 -0.01740 D24 -3.13214 0.00116 0.00000 -0.01418 -0.01467 3.13637 D25 3.12970 0.00028 0.00000 -0.01853 -0.01728 3.11242 D26 -0.01395 -0.00007 0.00000 -0.00380 -0.00304 -0.01699 D27 -0.00037 0.00107 0.00000 -0.01654 -0.01742 -0.01779 D28 3.12757 -0.00058 0.00000 -0.00949 -0.00976 3.11781 D29 -3.13995 0.00142 0.00000 -0.03099 -0.03116 3.11208 D30 -0.01201 -0.00023 0.00000 -0.02394 -0.02350 -0.03551 D31 -0.05512 -0.00128 0.00000 -0.01260 -0.01238 -0.06750 D32 3.11380 -0.00294 0.00000 0.01617 0.01761 3.13140 D33 3.10042 0.00040 0.00000 -0.01958 -0.02010 3.08032 D34 -0.01385 -0.00126 0.00000 0.00919 0.00988 -0.00396 D35 -2.16153 -0.01259 0.00000 0.09709 0.09574 -2.06579 D36 1.15683 0.01084 0.00000 0.08185 0.08049 1.23731 D37 2.08367 -0.01368 0.00000 0.02820 0.02886 2.11253 D38 -0.88116 0.00975 0.00000 0.01296 0.01361 -0.86755 D39 -0.00823 -0.01624 0.00000 0.18203 0.18275 0.17452 D40 -2.97306 0.00718 0.00000 0.16679 0.16750 -2.80556 Item Value Threshold Converged? Maximum Force 0.037139 0.000450 NO RMS Force 0.009095 0.000300 NO Maximum Displacement 0.495473 0.001800 NO RMS Displacement 0.105591 0.001200 NO Predicted change in Energy= 6.138159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655698 0.598541 0.405475 2 6 0 -0.783888 -0.828928 0.279598 3 6 0 -2.118292 -1.336495 -0.062983 4 6 0 -3.138564 -0.519748 -0.397578 5 6 0 -2.951041 0.911153 -0.408875 6 6 0 -1.748727 1.429513 -0.060902 7 6 0 0.602348 1.230015 0.588721 8 6 0 0.216030 -1.729821 0.477081 9 1 0 -2.253598 -2.417266 -0.024206 10 1 0 -4.123353 -0.908590 -0.654572 11 1 0 -3.786657 1.539752 -0.704753 12 1 0 -1.588131 2.508563 -0.073516 13 1 0 0.608046 2.289049 0.265480 14 1 0 -0.019926 -2.790368 0.464057 15 16 0 1.850425 0.265675 -0.591838 16 8 0 2.927374 -0.385437 0.069541 17 8 0 1.628780 0.519004 -1.966980 18 1 0 1.155283 1.186943 1.532455 19 1 0 1.206925 -1.599651 0.860950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438730 0.000000 3 C 2.470424 1.468203 0.000000 4 C 2.839029 2.469546 1.349068 0.000000 5 C 2.455502 2.863290 2.421783 1.443180 0.000000 6 C 1.450081 2.479398 2.790589 2.417564 1.354747 7 C 1.419513 2.501290 3.796521 4.246042 3.704516 8 C 2.487229 1.360311 2.428051 3.671867 4.217819 9 H 3.439913 2.185215 1.089898 2.126769 3.422392 10 H 3.926802 3.468580 2.133858 1.089520 2.178565 11 H 3.452737 3.949204 3.386460 2.180807 1.086709 12 H 2.178772 3.451136 3.881449 3.417531 2.126430 13 H 2.115293 3.414594 4.548117 4.729277 3.875622 14 H 3.448528 2.113034 2.606656 3.952725 4.801531 15 S 2.717735 2.982810 4.312464 5.054170 4.848112 16 O 3.730881 3.743564 5.136226 6.085379 6.038691 17 O 3.294496 3.561600 4.594413 5.125387 4.853476 18 H 2.212680 3.064925 4.430513 5.007488 4.550463 19 H 2.916997 2.212537 3.461209 4.651167 5.020485 6 7 8 9 10 6 C 0.000000 7 C 2.447318 0.000000 8 C 3.759135 2.987027 0.000000 9 H 3.879943 4.672768 2.612075 0.000000 10 H 3.384969 5.334009 4.559090 2.483837 0.000000 11 H 2.140060 4.586107 5.301731 4.297837 2.471894 12 H 1.091007 2.621344 4.639187 4.970822 4.294404 13 H 2.529764 1.107281 4.043484 5.515644 5.784248 14 H 4.590396 4.070165 1.086557 2.316657 4.650864 15 S 3.819726 1.970118 2.792102 4.935928 6.088419 16 O 5.017668 2.878364 3.053660 5.565932 7.107094 17 O 3.983681 2.844416 3.609226 5.241080 6.070212 18 H 3.321280 1.094635 3.240913 5.199422 6.085913 19 H 4.331458 2.906308 1.070594 3.664317 5.584464 11 12 13 14 15 11 H 0.000000 12 H 2.484063 0.000000 13 H 4.562479 2.233002 0.000000 14 H 5.856989 5.552199 5.121939 0.000000 15 S 5.780373 4.137979 2.524390 3.735308 0.000000 16 O 7.027383 5.365211 3.545498 3.824384 1.421686 17 O 5.653504 4.229902 3.026356 4.424943 1.415739 18 H 5.436207 3.442694 1.766163 4.282708 2.417556 19 H 6.102716 5.055985 3.979350 1.755134 2.450331 16 17 18 19 16 O 0.000000 17 O 2.579104 0.000000 18 H 2.784386 3.593937 0.000000 19 H 2.249575 3.558630 2.866826 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606827 -0.443670 0.678600 2 6 0 0.762457 0.923654 0.258898 3 6 0 2.085978 1.303035 -0.250986 4 6 0 3.063779 0.399111 -0.467345 5 6 0 2.840606 -0.997014 -0.177864 6 6 0 1.648953 -1.390680 0.332363 7 6 0 -0.653144 -0.979175 1.053735 8 6 0 -0.201199 1.881619 0.323028 9 1 0 2.250045 2.363855 -0.439722 10 1 0 4.040639 0.692212 -0.850610 11 1 0 3.641121 -1.702258 -0.384604 12 1 0 1.461268 -2.443630 0.547693 13 1 0 -0.704447 -2.080666 0.952953 14 1 0 0.059688 2.908559 0.082326 15 16 0 -1.945747 -0.227339 -0.228951 16 8 0 -2.964546 0.582260 0.343579 17 8 0 -1.813541 -0.760058 -1.533960 18 1 0 -1.147083 -0.727022 1.997488 19 1 0 -1.170127 1.867476 0.778167 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0522224 0.6835666 0.6030713 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 336.3783226573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997956 0.060863 -0.008495 0.017551 Ang= 7.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.262595041020E-01 A.U. after 17 cycles NFock= 16 Conv=0.82D-08 -V/T= 1.0008 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 0.013828547 0.010893979 -0.019011562 2 6 -0.005034989 -0.007087523 0.014792318 3 6 0.002149886 -0.005579117 -0.000141514 4 6 -0.005086087 0.001500254 0.000069825 5 6 -0.002313336 -0.000383631 -0.002357141 6 6 0.000837749 0.003801457 0.004468843 7 6 -0.008958393 0.009216829 0.008058070 8 6 -0.002228190 -0.001140960 0.007020812 9 1 0.000320661 -0.000369742 -0.000996505 10 1 0.000010549 0.000053134 -0.000150222 11 1 -0.000121319 0.000109096 -0.000247062 12 1 0.000076472 -0.000026085 -0.000082930 13 1 0.001328355 0.000477362 0.002079724 14 1 0.003881427 -0.000161915 -0.007555850 15 16 0.000136117 -0.014638178 -0.009010964 16 8 0.000242992 0.007872979 -0.002088403 17 8 0.002621144 0.002098403 0.001208514 18 1 -0.000689387 -0.008669885 0.000519299 19 1 -0.001002198 0.002033541 0.003424752 ------------------------------------------------------------------- Cartesian Forces: Max 0.019011562 RMS 0.005786825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010111910 RMS 0.003304175 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08158 0.00776 0.01243 0.01261 0.01475 Eigenvalues --- 0.01766 0.01909 0.02561 0.02818 0.03089 Eigenvalues --- 0.03194 0.03350 0.04079 0.04652 0.05147 Eigenvalues --- 0.07870 0.08686 0.09541 0.09865 0.10910 Eigenvalues --- 0.10925 0.11092 0.11305 0.12668 0.15284 Eigenvalues --- 0.15547 0.15770 0.16355 0.17288 0.22133 Eigenvalues --- 0.22764 0.24546 0.25670 0.26269 0.26537 Eigenvalues --- 0.26600 0.27329 0.27940 0.28184 0.28425 Eigenvalues --- 0.33174 0.42688 0.43386 0.46994 0.48990 Eigenvalues --- 0.52356 0.53265 0.53807 0.56008 0.63298 Eigenvalues --- 0.71999 Eigenvectors required to have negative eigenvalues: D20 D39 D22 D35 D37 1 0.42727 -0.38221 0.34417 -0.32631 -0.26475 A2 A20 R14 D10 D13 1 -0.20583 -0.16077 -0.15944 -0.15697 -0.14540 RFO step: Lambda0=6.324681093D-04 Lambda=-7.62836259D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05881733 RMS(Int)= 0.00252780 Iteration 2 RMS(Cart)= 0.00284663 RMS(Int)= 0.00034419 Iteration 3 RMS(Cart)= 0.00000535 RMS(Int)= 0.00034415 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00034415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71881 0.00608 0.00000 0.03412 0.03416 2.75297 R2 2.74026 0.00128 0.00000 -0.00046 -0.00042 2.73984 R3 2.68249 -0.00624 0.00000 -0.04151 -0.04151 2.64098 R4 2.77450 0.00206 0.00000 -0.01162 -0.01164 2.76287 R5 2.57061 0.00041 0.00000 0.00869 0.00869 2.57931 R6 2.54937 0.00627 0.00000 0.01884 0.01879 2.56816 R7 2.05961 0.00029 0.00000 -0.00046 -0.00046 2.05915 R8 2.72721 0.00372 0.00000 -0.00333 -0.00336 2.72385 R9 2.05889 0.00001 0.00000 -0.00130 -0.00130 2.05759 R10 2.56010 0.00518 0.00000 0.01498 0.01499 2.57509 R11 2.05358 0.00022 0.00000 0.00142 0.00142 2.05500 R12 2.06171 -0.00001 0.00000 -0.00124 -0.00124 2.06047 R13 2.09246 -0.00014 0.00000 -0.01348 -0.01348 2.07898 R14 3.72298 0.01011 0.00000 0.10130 0.10130 3.82428 R15 2.06856 0.00044 0.00000 0.00295 0.00295 2.07151 R16 2.05329 -0.00059 0.00000 -0.00949 -0.00949 2.04380 R17 2.02313 0.00055 0.00000 0.00981 0.00981 2.03294 R18 2.68660 -0.00439 0.00000 -0.00058 -0.00058 2.68601 R19 2.67536 -0.00121 0.00000 0.00192 0.00192 2.67728 A1 2.06379 0.00092 0.00000 -0.01221 -0.01227 2.05152 A2 2.13132 -0.00357 0.00000 0.00391 0.00376 2.13508 A3 2.04275 0.00339 0.00000 0.01577 0.01566 2.05840 A4 2.03129 0.00188 0.00000 0.01318 0.01321 2.04451 A5 2.18816 -0.00714 0.00000 -0.02245 -0.02247 2.16570 A6 2.06349 0.00528 0.00000 0.00931 0.00930 2.07279 A7 2.13641 -0.00228 0.00000 -0.00876 -0.00882 2.12759 A8 2.03459 0.00107 0.00000 0.00586 0.00589 2.04047 A9 2.11213 0.00120 0.00000 0.00288 0.00291 2.11504 A10 2.09895 0.00046 0.00000 0.00024 0.00016 2.09911 A11 2.12470 -0.00017 0.00000 -0.00129 -0.00125 2.12345 A12 2.05947 -0.00030 0.00000 0.00101 0.00105 2.06052 A13 2.08596 0.00136 0.00000 0.00851 0.00849 2.09445 A14 2.06660 -0.00069 0.00000 -0.00308 -0.00307 2.06353 A15 2.13061 -0.00067 0.00000 -0.00545 -0.00544 2.12517 A16 2.13212 -0.00159 0.00000 -0.00177 -0.00172 2.13040 A17 2.04827 0.00074 0.00000 0.00175 0.00172 2.04998 A18 2.10145 0.00095 0.00000 0.00035 0.00032 2.10177 A19 1.97398 0.00232 0.00000 0.05277 0.05231 2.02628 A20 1.84039 -0.00107 0.00000 -0.00614 -0.00679 1.83360 A21 2.14297 -0.00331 0.00000 -0.00481 -0.00617 2.13681 A22 1.86499 -0.00291 0.00000 0.01293 0.01251 1.87750 A23 1.86159 0.00185 0.00000 -0.00357 -0.00386 1.85773 A24 1.74910 0.00274 0.00000 -0.06341 -0.06394 1.68517 A25 2.07722 0.00538 0.00000 0.03507 0.03364 2.11086 A26 2.28085 -0.00486 0.00000 -0.06254 -0.06397 2.21688 A27 1.90072 0.00033 0.00000 0.04880 0.04736 1.94807 A28 2.01009 -0.00201 0.00000 -0.01575 -0.01593 1.99415 A29 1.97717 0.00084 0.00000 0.00914 0.00896 1.98613 A30 2.28156 -0.00030 0.00000 0.00106 0.00087 2.28243 D1 -0.20684 0.00422 0.00000 -0.00815 -0.00822 -0.21506 D2 2.95857 0.00285 0.00000 -0.01063 -0.01069 2.94788 D3 -3.01996 0.00095 0.00000 -0.03720 -0.03708 -3.05704 D4 0.14545 -0.00042 0.00000 -0.03969 -0.03955 0.10590 D5 0.18442 -0.00366 0.00000 -0.00716 -0.00711 0.17731 D6 -3.01282 -0.00176 0.00000 -0.00028 -0.00025 -3.01307 D7 3.01422 -0.00185 0.00000 0.01851 0.01850 3.03272 D8 -0.18302 0.00005 0.00000 0.02540 0.02537 -0.15766 D9 2.73411 0.00443 0.00000 0.11952 0.11971 2.85382 D10 0.70223 0.00739 0.00000 0.08024 0.08023 0.78246 D11 -1.27663 0.00656 0.00000 0.17196 0.17211 -1.10452 D12 -0.08274 0.00162 0.00000 0.09574 0.09570 0.01296 D13 -2.11462 0.00458 0.00000 0.05645 0.05622 -2.05840 D14 2.18970 0.00375 0.00000 0.14817 0.14811 2.33781 D15 0.13175 -0.00311 0.00000 0.01396 0.01399 0.14574 D16 -2.99856 -0.00209 0.00000 0.01595 0.01596 -2.98259 D17 -3.03188 -0.00201 0.00000 0.01580 0.01586 -3.01602 D18 0.12099 -0.00100 0.00000 0.01778 0.01783 0.13883 D19 3.02272 0.00792 0.00000 0.06319 0.06326 3.08598 D20 0.14519 0.00313 0.00000 -0.05926 -0.05934 0.08585 D21 -0.09465 0.00658 0.00000 0.06063 0.06071 -0.03394 D22 -2.97218 0.00178 0.00000 -0.06182 -0.06188 -3.03407 D23 -0.01740 0.00035 0.00000 -0.00557 -0.00554 -0.02294 D24 3.13637 0.00069 0.00000 -0.00166 -0.00166 3.13471 D25 3.11242 -0.00071 0.00000 -0.00763 -0.00758 3.10484 D26 -0.01699 -0.00037 0.00000 -0.00373 -0.00371 -0.02070 D27 -0.01779 0.00090 0.00000 -0.00849 -0.00849 -0.02628 D28 3.11781 0.00036 0.00000 -0.01180 -0.01182 3.10599 D29 3.11208 0.00057 0.00000 -0.01226 -0.01225 3.09983 D30 -0.03551 0.00003 0.00000 -0.01558 -0.01557 -0.05109 D31 -0.06750 0.00077 0.00000 0.01325 0.01323 -0.05427 D32 3.13140 -0.00118 0.00000 0.00612 0.00612 3.13752 D33 3.08032 0.00133 0.00000 0.01668 0.01666 3.09698 D34 -0.00396 -0.00062 0.00000 0.00955 0.00956 0.00559 D35 -2.06579 -0.00434 0.00000 -0.03769 -0.03816 -2.10395 D36 1.23731 0.00389 0.00000 -0.00696 -0.00745 1.22986 D37 2.11253 -0.00502 0.00000 -0.10213 -0.10215 2.01038 D38 -0.86755 0.00322 0.00000 -0.07140 -0.07144 -0.93899 D39 0.17452 -0.00721 0.00000 -0.07727 -0.07675 0.09777 D40 -2.80556 0.00102 0.00000 -0.04653 -0.04604 -2.85160 Item Value Threshold Converged? Maximum Force 0.010112 0.000450 NO RMS Force 0.003304 0.000300 NO Maximum Displacement 0.266005 0.001800 NO RMS Displacement 0.058622 0.001200 NO Predicted change in Energy=-4.082031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656995 0.606786 0.406296 2 6 0 -0.808318 -0.838375 0.301897 3 6 0 -2.137814 -1.347461 -0.031041 4 6 0 -3.151952 -0.520977 -0.398958 5 6 0 -2.947021 0.905063 -0.444225 6 6 0 -1.741905 1.431938 -0.087857 7 6 0 0.582902 1.214919 0.620705 8 6 0 0.201476 -1.730838 0.518252 9 1 0 -2.285764 -2.424612 0.041088 10 1 0 -4.138888 -0.904870 -0.652208 11 1 0 -3.770826 1.532878 -0.775532 12 1 0 -1.578196 2.509352 -0.123166 13 1 0 0.636901 2.292610 0.406244 14 1 0 0.020375 -2.796296 0.476838 15 16 0 1.854518 0.276008 -0.642978 16 8 0 2.946980 -0.367580 -0.000614 17 8 0 1.635062 0.584204 -2.008282 18 1 0 1.168530 1.050344 1.532626 19 1 0 1.198269 -1.511189 0.858073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456808 0.000000 3 C 2.490617 1.462045 0.000000 4 C 2.853961 2.466690 1.359012 0.000000 5 C 2.461011 2.858378 2.428868 1.441401 0.000000 6 C 1.449859 2.485520 2.808030 2.428764 1.362681 7 C 1.397549 2.500629 3.793793 4.242898 3.700060 8 C 2.492788 1.364912 2.433306 3.681103 4.217507 9 H 3.460584 2.183350 1.089654 2.137229 3.429216 10 H 3.940699 3.465175 2.141502 1.088830 2.177076 11 H 3.456922 3.944636 3.393723 2.177874 1.087462 12 H 2.179151 3.461310 3.898290 3.425735 2.133191 13 H 2.125128 3.450016 4.597867 4.787487 3.936125 14 H 3.470558 2.133258 2.648555 4.000968 4.832582 15 S 2.741913 3.037323 4.353025 5.075379 4.846647 16 O 3.755477 3.796765 5.178439 6.113852 6.046128 17 O 3.329298 3.651131 4.677115 5.169802 4.852288 18 H 2.190412 2.998313 4.373378 4.986645 4.568020 19 H 2.851653 2.188241 3.456411 4.635198 4.971687 6 7 8 9 10 6 C 0.000000 7 C 2.440058 0.000000 8 C 3.761283 2.972115 0.000000 9 H 3.896843 4.670266 2.625904 0.000000 10 H 3.394803 5.330020 4.570663 2.494864 0.000000 11 H 2.144670 4.583179 5.301406 4.305114 2.468459 12 H 1.090353 2.626642 4.643044 4.987147 4.300458 13 H 2.577520 1.100149 4.048491 5.561249 5.844002 14 H 4.615460 4.053021 1.081533 2.376195 4.706560 15 S 3.818192 2.023723 2.847531 4.990313 6.108639 16 O 5.023098 2.911907 3.108937 5.622698 7.136020 17 O 3.976253 2.901106 3.714561 5.350305 6.115126 18 H 3.352940 1.096195 3.114341 5.121733 6.063419 19 H 4.266309 2.804761 1.075788 3.693276 5.579768 11 12 13 14 15 11 H 0.000000 12 H 2.487310 0.000000 13 H 4.626213 2.287774 0.000000 14 H 5.889260 5.573628 5.126602 0.000000 15 S 5.765569 4.128142 2.578787 3.749282 0.000000 16 O 7.024327 5.363672 3.546633 3.832968 1.421376 17 O 5.625236 4.193434 3.121684 4.495644 1.416758 18 H 5.473361 3.523472 1.759145 4.150854 2.409030 19 H 6.052018 4.983606 3.871456 1.784454 2.424435 16 17 18 19 16 O 0.000000 17 O 2.580262 0.000000 18 H 2.743031 3.601800 0.000000 19 H 2.259022 3.577352 2.649029 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607766 -0.421911 0.705466 2 6 0 0.801291 0.946729 0.245398 3 6 0 2.120605 1.293223 -0.280844 4 6 0 3.076763 0.352334 -0.498567 5 6 0 2.819821 -1.030841 -0.184810 6 6 0 1.625547 -1.395295 0.360885 7 6 0 -0.634088 -0.897345 1.135468 8 6 0 -0.159023 1.915123 0.300121 9 1 0 2.310558 2.347418 -0.480687 10 1 0 4.055913 0.613888 -0.896569 11 1 0 3.595732 -1.760672 -0.403628 12 1 0 1.422492 -2.440138 0.597403 13 1 0 -0.740521 -1.990877 1.191916 14 1 0 0.055502 2.929138 -0.008855 15 16 0 -1.959000 -0.224623 -0.238398 16 8 0 -2.980069 0.608542 0.294109 17 8 0 -1.847965 -0.861168 -1.499225 18 1 0 -1.147354 -0.489912 2.014218 19 1 0 -1.136152 1.834033 0.742797 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0157351 0.6766879 0.5970767 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 335.4015725082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 0.019773 -0.001307 0.004067 Ang= 2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.203719049958E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0006 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 0.007889224 0.000269664 -0.019442634 2 6 0.005702501 -0.007874460 0.016859530 3 6 -0.009018467 0.002697582 -0.003627639 4 6 0.004060685 -0.007540263 0.003601169 5 6 0.007236794 0.005495677 -0.000074323 6 6 -0.010401390 0.000181930 -0.000056904 7 6 -0.007589715 0.010580213 0.018935641 8 6 -0.006990860 0.008908286 0.001771124 9 1 0.000117678 0.000017425 -0.001230699 10 1 0.000145117 -0.000232431 -0.000171016 11 1 0.000078458 0.000267303 0.000149566 12 1 -0.000088609 -0.000054794 -0.000206206 13 1 0.000527561 0.000351973 -0.001069347 14 1 0.002302362 -0.000033690 -0.004382298 15 16 0.006380187 -0.010092837 -0.015366242 16 8 0.000686185 0.005260392 -0.000161310 17 8 0.000894813 0.001848869 0.000916350 18 1 0.000028278 -0.007709496 -0.000817591 19 1 -0.001960802 -0.002341343 0.004372828 ------------------------------------------------------------------- Cartesian Forces: Max 0.019442634 RMS 0.006469589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510427 RMS 0.003429143 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08274 -0.00613 0.01232 0.01281 0.01627 Eigenvalues --- 0.01749 0.01943 0.02408 0.02618 0.02860 Eigenvalues --- 0.03114 0.03350 0.03755 0.04298 0.05371 Eigenvalues --- 0.07799 0.08620 0.09501 0.09884 0.10911 Eigenvalues --- 0.11005 0.11118 0.11314 0.12633 0.15204 Eigenvalues --- 0.15545 0.15782 0.16387 0.17301 0.21975 Eigenvalues --- 0.22687 0.24261 0.25276 0.26269 0.26541 Eigenvalues --- 0.26582 0.27321 0.27940 0.28184 0.28397 Eigenvalues --- 0.32623 0.42645 0.43330 0.46583 0.48988 Eigenvalues --- 0.52340 0.53259 0.53779 0.55935 0.63280 Eigenvalues --- 0.72009 Eigenvectors required to have negative eigenvalues: D20 D39 D22 D35 D37 1 -0.41311 0.35674 -0.34004 0.30753 0.25354 A2 R14 D10 D13 D9 1 0.20510 0.19921 0.18652 0.16787 0.15723 RFO step: Lambda0=1.796543578D-04 Lambda=-1.97063718D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.707 Iteration 1 RMS(Cart)= 0.11394894 RMS(Int)= 0.01469813 Iteration 2 RMS(Cart)= 0.02612497 RMS(Int)= 0.00137786 Iteration 3 RMS(Cart)= 0.00053673 RMS(Int)= 0.00130112 Iteration 4 RMS(Cart)= 0.00000185 RMS(Int)= 0.00130112 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00130112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75297 0.00149 0.00000 -0.01317 -0.01312 2.73985 R2 2.73984 0.00391 0.00000 0.02980 0.02976 2.76960 R3 2.64098 0.00130 0.00000 -0.02165 -0.02165 2.61934 R4 2.76287 0.00434 0.00000 0.02106 0.02113 2.78399 R5 2.57931 -0.00891 0.00000 -0.01043 -0.01043 2.56888 R6 2.56816 -0.00673 0.00000 -0.03719 -0.03716 2.53100 R7 2.05915 -0.00011 0.00000 0.00086 0.00086 2.06000 R8 2.72385 0.00421 0.00000 0.02987 0.02982 2.75368 R9 2.05759 -0.00001 0.00000 0.00109 0.00109 2.05868 R10 2.57509 -0.00655 0.00000 -0.03914 -0.03921 2.53589 R11 2.05500 0.00005 0.00000 0.00352 0.00352 2.05852 R12 2.06047 -0.00006 0.00000 0.00026 0.00026 2.06073 R13 2.07898 0.00058 0.00000 -0.02069 -0.02069 2.05829 R14 3.82428 0.01551 0.00000 0.23172 0.23172 4.05600 R15 2.07151 0.00049 0.00000 -0.01710 -0.01710 2.05441 R16 2.04380 -0.00018 0.00000 0.00502 0.00502 2.04882 R17 2.03294 -0.00091 0.00000 0.01080 0.01080 2.04375 R18 2.68601 -0.00193 0.00000 0.00822 0.00822 2.69423 R19 2.67728 -0.00062 0.00000 0.00765 0.00765 2.68493 A1 2.05152 -0.00021 0.00000 -0.00182 -0.00168 2.04984 A2 2.13508 0.00238 0.00000 -0.03462 -0.03468 2.10040 A3 2.05840 -0.00138 0.00000 0.03288 0.03278 2.09118 A4 2.04451 -0.00088 0.00000 0.00027 -0.00008 2.04443 A5 2.16570 -0.00016 0.00000 -0.01865 -0.01927 2.14643 A6 2.07279 0.00105 0.00000 0.01950 0.01884 2.09162 A7 2.12759 0.00014 0.00000 -0.00292 -0.00279 2.12481 A8 2.04047 0.00018 0.00000 -0.00652 -0.00659 2.03388 A9 2.11504 -0.00034 0.00000 0.00951 0.00944 2.12448 A10 2.09911 0.00084 0.00000 0.00186 0.00189 2.10099 A11 2.12345 -0.00067 0.00000 0.00839 0.00836 2.13182 A12 2.06052 -0.00018 0.00000 -0.01014 -0.01017 2.05035 A13 2.09445 0.00099 0.00000 0.00643 0.00638 2.10083 A14 2.06353 -0.00020 0.00000 -0.01262 -0.01260 2.05093 A15 2.12517 -0.00079 0.00000 0.00613 0.00615 2.13132 A16 2.13040 -0.00012 0.00000 -0.00624 -0.00629 2.12411 A17 2.04998 0.00022 0.00000 -0.01164 -0.01163 2.03836 A18 2.10177 -0.00003 0.00000 0.01820 0.01822 2.11999 A19 2.02628 -0.00002 0.00000 0.03325 0.02794 2.05423 A20 1.83360 0.00353 0.00000 -0.08626 -0.08614 1.74746 A21 2.13681 -0.00234 0.00000 0.03375 0.02598 2.16279 A22 1.87750 -0.00720 0.00000 -0.02467 -0.02405 1.85344 A23 1.85773 0.00294 0.00000 0.06928 0.06473 1.92246 A24 1.68517 0.00228 0.00000 -0.06706 -0.06644 1.61872 A25 2.11086 0.00069 0.00000 0.00706 0.00701 2.11787 A26 2.21688 0.00138 0.00000 -0.00522 -0.00526 2.21162 A27 1.94807 -0.00201 0.00000 -0.00387 -0.00392 1.94415 A28 1.99415 -0.00203 0.00000 -0.02717 -0.02926 1.96489 A29 1.98613 -0.00055 0.00000 -0.01281 -0.01490 1.97123 A30 2.28243 0.00129 0.00000 0.01817 0.01593 2.29836 D1 -0.21506 0.00448 0.00000 -0.01449 -0.01451 -0.22957 D2 2.94788 0.00392 0.00000 -0.07709 -0.07640 2.87148 D3 -3.05704 0.00170 0.00000 -0.00679 -0.00720 -3.06425 D4 0.10590 0.00115 0.00000 -0.06939 -0.06909 0.03681 D5 0.17731 -0.00367 0.00000 0.00538 0.00554 0.18285 D6 -3.01307 -0.00206 0.00000 0.01359 0.01359 -2.99948 D7 3.03272 -0.00037 0.00000 -0.01354 -0.01351 3.01921 D8 -0.15766 0.00125 0.00000 -0.00533 -0.00546 -0.16312 D9 2.85382 0.00433 0.00000 0.08855 0.08701 2.94083 D10 0.78246 0.01087 0.00000 0.16121 0.16107 0.94353 D11 -1.10452 0.00643 0.00000 0.29590 0.29759 -0.80692 D12 0.01296 0.00135 0.00000 0.10198 0.10044 0.11340 D13 -2.05840 0.00790 0.00000 0.17465 0.17450 -1.88390 D14 2.33781 0.00345 0.00000 0.30934 0.31102 2.64883 D15 0.14574 -0.00272 0.00000 0.00926 0.00911 0.15485 D16 -2.98259 -0.00192 0.00000 0.00254 0.00234 -2.98026 D17 -3.01602 -0.00221 0.00000 0.06793 0.06848 -2.94754 D18 0.13883 -0.00141 0.00000 0.06121 0.06171 0.20053 D19 3.08598 0.00455 0.00000 0.09018 0.09015 -3.10705 D20 0.08585 0.00421 0.00000 0.10981 0.10978 0.19564 D21 -0.03394 0.00402 0.00000 0.02686 0.02689 -0.00705 D22 -3.03407 0.00367 0.00000 0.04650 0.04652 -2.98754 D23 -0.02294 0.00009 0.00000 0.00647 0.00658 -0.01636 D24 3.13471 0.00051 0.00000 -0.00122 -0.00129 3.13342 D25 3.10484 -0.00074 0.00000 0.01335 0.01358 3.11841 D26 -0.02070 -0.00032 0.00000 0.00566 0.00571 -0.01499 D27 -0.02628 0.00076 0.00000 -0.01569 -0.01578 -0.04206 D28 3.10599 0.00068 0.00000 -0.02213 -0.02222 3.08377 D29 3.09983 0.00035 0.00000 -0.00810 -0.00811 3.09172 D30 -0.05109 0.00026 0.00000 -0.01455 -0.01456 -0.06564 D31 -0.05427 0.00109 0.00000 0.01007 0.00994 -0.04433 D32 3.13752 -0.00058 0.00000 0.00247 0.00237 3.13990 D33 3.09698 0.00117 0.00000 0.01686 0.01679 3.11378 D34 0.00559 -0.00050 0.00000 0.00926 0.00923 0.01482 D35 -2.10395 -0.00451 0.00000 -0.19350 -0.19454 -2.29849 D36 1.22986 0.00126 0.00000 -0.09498 -0.09650 1.13336 D37 2.01038 -0.00259 0.00000 -0.17053 -0.17111 1.83927 D38 -0.93899 0.00318 0.00000 -0.07201 -0.07307 -1.01207 D39 0.09777 -0.00491 0.00000 -0.21392 -0.21158 -0.11381 D40 -2.85160 0.00086 0.00000 -0.11540 -0.11354 -2.96514 Item Value Threshold Converged? Maximum Force 0.015510 0.000450 NO RMS Force 0.003429 0.000300 NO Maximum Displacement 0.512219 0.001800 NO RMS Displacement 0.134966 0.001200 NO Predicted change in Energy=-1.389857D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671033 0.616238 0.479677 2 6 0 -0.819932 -0.823490 0.395274 3 6 0 -2.140651 -1.340215 -0.003587 4 6 0 -3.110521 -0.529112 -0.445525 5 6 0 -2.888960 0.908888 -0.525823 6 6 0 -1.728215 1.440598 -0.112612 7 6 0 0.565334 1.177171 0.758974 8 6 0 0.204787 -1.687887 0.620479 9 1 0 -2.289716 -2.416396 0.085559 10 1 0 -4.086900 -0.904970 -0.749205 11 1 0 -3.689125 1.518715 -0.943519 12 1 0 -1.542762 2.513877 -0.166013 13 1 0 0.675281 2.252509 0.625148 14 1 0 0.071627 -2.759091 0.519179 15 16 0 1.751695 0.258548 -0.775781 16 8 0 2.964106 -0.296992 -0.271669 17 8 0 1.365752 0.653286 -2.084947 18 1 0 1.224760 0.828884 1.550012 19 1 0 1.171809 -1.448662 1.041536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449866 0.000000 3 C 2.494199 1.473226 0.000000 4 C 2.849373 2.457723 1.339346 0.000000 5 C 2.452727 2.851391 2.427172 1.457182 0.000000 6 C 1.465609 2.491791 2.813346 2.429271 1.341934 7 C 1.386094 2.460464 3.773736 4.227781 3.695244 8 C 2.468984 1.359392 2.451818 3.670203 4.198633 9 H 3.460106 2.189415 1.090107 2.125468 3.433714 10 H 3.936035 3.462594 2.129148 1.089407 2.185187 11 H 3.456708 3.938345 3.384483 2.185492 1.089322 12 H 2.185832 3.460570 3.903573 3.434498 2.125489 13 H 2.123937 3.427867 4.607868 4.818304 3.979179 14 H 3.456292 2.134662 2.679676 4.003689 4.828164 15 S 2.752041 3.025796 4.278164 4.936661 4.692664 16 O 3.822662 3.878267 5.217157 6.081546 5.981398 17 O 3.275235 3.620715 4.538829 4.911496 4.538587 18 H 2.187434 2.871328 4.294723 4.961953 4.608490 19 H 2.824104 2.185298 3.475116 4.625503 4.950202 6 7 8 9 10 6 C 0.000000 7 C 2.467676 0.000000 8 C 3.749845 2.890974 0.000000 9 H 3.902686 4.638806 2.653188 0.000000 10 H 3.386788 5.315373 4.572480 2.492210 0.000000 11 H 2.131120 4.595167 5.281187 4.301447 2.463784 12 H 1.090492 2.662040 4.618151 4.992877 4.301310 13 H 2.642023 1.089198 3.968389 5.557071 5.876809 14 H 4.612590 3.974343 1.084191 2.425161 4.726511 15 S 3.734543 2.146344 2.851505 4.922422 5.953459 16 O 5.006236 2.998247 3.216265 5.676454 7.093262 17 O 3.752679 3.000502 3.761418 5.243710 5.826130 18 H 3.443628 1.087146 2.870281 5.002800 6.042051 19 H 4.253237 2.709732 1.081504 3.719215 5.581790 11 12 13 14 15 11 H 0.000000 12 H 2.490329 0.000000 13 H 4.695445 2.369380 0.000000 14 H 5.880677 5.556972 5.048937 0.000000 15 S 5.587368 4.038784 2.664048 3.688590 0.000000 16 O 6.929189 5.312627 3.541604 3.879924 1.425726 17 O 5.253913 3.950134 3.221628 4.483364 1.420805 18 H 5.553361 3.666486 1.784379 3.907160 2.451991 19 H 6.031123 4.952654 3.757471 1.788989 2.559976 16 17 18 19 16 O 0.000000 17 O 2.597257 0.000000 18 H 2.758885 3.641929 0.000000 19 H 2.502634 3.772359 2.334217 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606114 -0.333858 0.829998 2 6 0 0.804194 0.992097 0.277984 3 6 0 2.103088 1.267001 -0.360526 4 6 0 2.995899 0.295030 -0.588576 5 6 0 2.710708 -1.076496 -0.187374 6 6 0 1.571703 -1.371714 0.457840 7 6 0 -0.621404 -0.694011 1.363614 8 6 0 -0.160638 1.949667 0.288257 9 1 0 2.302479 2.303732 -0.632123 10 1 0 3.955102 0.489659 -1.066965 11 1 0 3.444874 -1.839002 -0.444682 12 1 0 1.339446 -2.391976 0.764917 13 1 0 -0.785868 -1.746674 1.589895 14 1 0 0.005528 2.922560 -0.160451 15 16 0 -1.903850 -0.230560 -0.293896 16 8 0 -3.042614 0.535369 0.092452 17 8 0 -1.653788 -1.043623 -1.431913 18 1 0 -1.192256 -0.070422 2.047098 19 1 0 -1.094471 1.920818 0.833027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9317530 0.6945801 0.6187056 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 335.7117016315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999167 0.040378 0.005717 -0.001685 Ang= 4.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103625453953E-01 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 1.0003 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 0.015433785 0.013518343 -0.014544997 2 6 0.000125375 -0.018249321 0.009698706 3 6 0.009701845 -0.008315610 0.003455084 4 6 -0.009408269 0.008666632 -0.002986438 5 6 -0.009908024 -0.005642139 -0.005547417 6 6 0.009598003 0.005317798 0.009635991 7 6 -0.020802228 0.009325495 0.015384803 8 6 -0.007389107 0.002368771 0.004143817 9 1 0.000498756 -0.000394467 -0.000636493 10 1 -0.000267049 0.000160020 -0.000159335 11 1 -0.000220989 -0.000086599 0.000105455 12 1 0.000268520 0.000161018 -0.000265258 13 1 0.002236790 0.001970127 -0.000562948 14 1 0.001667550 0.000986087 -0.002714856 15 16 0.012828431 -0.010097826 -0.015689184 16 8 -0.004311444 0.004737348 -0.001179157 17 8 0.001140748 0.000521001 0.002921797 18 1 0.000554687 -0.004832339 -0.000544378 19 1 -0.001747381 -0.000114340 -0.000515193 ------------------------------------------------------------------- Cartesian Forces: Max 0.020802228 RMS 0.007526767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017381994 RMS 0.003832268 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08145 0.00354 0.01232 0.01290 0.01628 Eigenvalues --- 0.01771 0.01962 0.02354 0.02593 0.02834 Eigenvalues --- 0.03108 0.03352 0.03740 0.04288 0.05445 Eigenvalues --- 0.07522 0.08555 0.09559 0.09971 0.10911 Eigenvalues --- 0.11001 0.11128 0.11317 0.12579 0.15188 Eigenvalues --- 0.15516 0.15766 0.16407 0.17272 0.22147 Eigenvalues --- 0.22835 0.24450 0.25327 0.26273 0.26544 Eigenvalues --- 0.26605 0.27368 0.27978 0.28187 0.28481 Eigenvalues --- 0.32315 0.42585 0.43535 0.46460 0.48976 Eigenvalues --- 0.52313 0.53251 0.53724 0.55780 0.63367 Eigenvalues --- 0.72280 Eigenvectors required to have negative eigenvalues: D20 D22 D39 D35 D37 1 0.40044 0.33638 -0.31939 -0.28033 -0.22760 R14 D10 A2 D13 D11 1 -0.22731 -0.20828 -0.19762 -0.19474 -0.18357 RFO step: Lambda0=9.445688174D-04 Lambda=-1.37238065D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.820 Iteration 1 RMS(Cart)= 0.08371838 RMS(Int)= 0.00731737 Iteration 2 RMS(Cart)= 0.01317496 RMS(Int)= 0.00155680 Iteration 3 RMS(Cart)= 0.00011979 RMS(Int)= 0.00155443 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00155443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73985 0.01547 0.00000 0.05875 0.05894 2.79879 R2 2.76960 -0.00122 0.00000 -0.03001 -0.02999 2.73961 R3 2.61934 -0.00673 0.00000 -0.05125 -0.05125 2.56809 R4 2.78399 -0.00025 0.00000 -0.03703 -0.03707 2.74692 R5 2.56888 -0.00754 0.00000 -0.00797 -0.00797 2.56091 R6 2.53100 0.01303 0.00000 0.04827 0.04819 2.57918 R7 2.06000 0.00027 0.00000 -0.00095 -0.00095 2.05905 R8 2.75368 -0.00055 0.00000 -0.02776 -0.02782 2.72585 R9 2.05868 0.00023 0.00000 -0.00036 -0.00036 2.05832 R10 2.53589 0.01249 0.00000 0.04477 0.04475 2.58063 R11 2.05852 0.00007 0.00000 0.00025 0.00025 2.05877 R12 2.06073 0.00022 0.00000 -0.00181 -0.00181 2.05892 R13 2.05829 0.00224 0.00000 -0.01288 -0.01288 2.04540 R14 4.05600 0.01738 0.00000 0.21216 0.21216 4.26816 R15 2.05441 0.00149 0.00000 -0.00127 -0.00127 2.05313 R16 2.04882 -0.00093 0.00000 -0.00360 -0.00360 2.04523 R17 2.04375 -0.00179 0.00000 0.00225 0.00225 2.04599 R18 2.69423 -0.00593 0.00000 -0.00573 -0.00573 2.68850 R19 2.68493 -0.00286 0.00000 -0.00062 -0.00062 2.68431 A1 2.04984 -0.00023 0.00000 0.00992 0.00915 2.05900 A2 2.10040 0.00538 0.00000 -0.03711 -0.03898 2.06142 A3 2.09118 -0.00412 0.00000 0.05055 0.04990 2.14109 A4 2.04443 0.00010 0.00000 0.00202 0.00202 2.04645 A5 2.14643 0.00116 0.00000 -0.02948 -0.02983 2.11660 A6 2.09162 -0.00128 0.00000 0.02577 0.02510 2.11672 A7 2.12481 -0.00026 0.00000 -0.00447 -0.00463 2.12018 A8 2.03388 -0.00017 0.00000 0.01215 0.01221 2.04610 A9 2.12448 0.00042 0.00000 -0.00771 -0.00763 2.11685 A10 2.10099 0.00021 0.00000 0.00507 0.00492 2.10592 A11 2.13182 0.00016 0.00000 -0.01230 -0.01223 2.11959 A12 2.05035 -0.00037 0.00000 0.00722 0.00730 2.05765 A13 2.10083 0.00037 0.00000 0.00579 0.00568 2.10651 A14 2.05093 -0.00036 0.00000 0.00740 0.00746 2.05838 A15 2.13132 0.00000 0.00000 -0.01313 -0.01309 2.11823 A16 2.12411 0.00039 0.00000 -0.00863 -0.00881 2.11529 A17 2.03836 -0.00029 0.00000 0.01283 0.01273 2.05109 A18 2.11999 -0.00006 0.00000 -0.00311 -0.00324 2.11675 A19 2.05423 0.00143 0.00000 0.07419 0.07131 2.12553 A20 1.74746 0.00455 0.00000 -0.08643 -0.08620 1.66125 A21 2.16279 -0.00257 0.00000 -0.00776 -0.01524 2.14754 A22 1.85344 -0.00541 0.00000 -0.00137 0.00095 1.85439 A23 1.92246 0.00135 0.00000 0.01953 0.01649 1.93895 A24 1.61872 -0.00039 0.00000 -0.06630 -0.06815 1.55057 A25 2.11787 0.00138 0.00000 0.01088 0.01073 2.12861 A26 2.21162 -0.00087 0.00000 -0.02590 -0.02605 2.18557 A27 1.94415 -0.00021 0.00000 0.01935 0.01920 1.96335 A28 1.96489 -0.00240 0.00000 -0.04507 -0.04949 1.91540 A29 1.97123 -0.00029 0.00000 -0.01710 -0.02151 1.94972 A30 2.29836 0.00146 0.00000 0.01292 0.00773 2.30609 D1 -0.22957 0.00298 0.00000 0.04937 0.04952 -0.18006 D2 2.87148 0.00240 0.00000 0.00176 0.00238 2.87387 D3 -3.06425 0.00008 0.00000 -0.04331 -0.04128 -3.10553 D4 0.03681 -0.00050 0.00000 -0.09092 -0.08841 -0.05161 D5 0.18285 -0.00315 0.00000 -0.05646 -0.05633 0.12652 D6 -2.99948 -0.00209 0.00000 -0.02646 -0.02676 -3.02624 D7 3.01921 0.00146 0.00000 0.01972 0.02226 3.04147 D8 -0.16312 0.00252 0.00000 0.04971 0.05183 -0.11129 D9 2.94083 0.00332 0.00000 0.08768 0.08613 3.02696 D10 0.94353 0.00625 0.00000 0.11395 0.11555 1.05908 D11 -0.80692 0.00426 0.00000 0.26056 0.26042 -0.54650 D12 0.11340 -0.00038 0.00000 0.00040 -0.00109 0.11231 D13 -1.88390 0.00256 0.00000 0.02666 0.02833 -1.85557 D14 2.64883 0.00056 0.00000 0.17328 0.17320 2.82203 D15 0.15485 -0.00170 0.00000 -0.02857 -0.02798 0.12687 D16 -2.98026 -0.00138 0.00000 -0.02302 -0.02295 -3.00321 D17 -2.94754 -0.00119 0.00000 0.01880 0.02050 -2.92705 D18 0.20053 -0.00088 0.00000 0.02435 0.02553 0.22606 D19 -3.10705 0.00301 0.00000 0.13937 0.13948 -2.96757 D20 0.19564 0.00041 0.00000 0.10115 0.10124 0.29687 D21 -0.00705 0.00245 0.00000 0.08996 0.08986 0.08282 D22 -2.98754 -0.00016 0.00000 0.05173 0.05162 -2.93592 D23 -0.01636 -0.00022 0.00000 0.00396 0.00406 -0.01230 D24 3.13342 0.00015 0.00000 0.00468 0.00457 3.13799 D25 3.11841 -0.00055 0.00000 -0.00180 -0.00110 3.11732 D26 -0.01499 -0.00019 0.00000 -0.00109 -0.00059 -0.01558 D27 -0.04206 0.00015 0.00000 -0.00767 -0.00790 -0.04996 D28 3.08377 0.00058 0.00000 -0.00435 -0.00413 3.07964 D29 3.09172 -0.00020 0.00000 -0.00845 -0.00847 3.08324 D30 -0.06564 0.00023 0.00000 -0.00513 -0.00470 -0.07034 D31 -0.04433 0.00124 0.00000 0.03316 0.03355 -0.01078 D32 3.13990 0.00014 0.00000 0.00141 0.00250 -3.14078 D33 3.11378 0.00079 0.00000 0.02948 0.02945 -3.13996 D34 0.01482 -0.00031 0.00000 -0.00226 -0.00160 0.01322 D35 -2.29849 -0.00092 0.00000 -0.17689 -0.17793 -2.47642 D36 1.13336 0.00233 0.00000 -0.03803 -0.04076 1.09259 D37 1.83927 -0.00245 0.00000 -0.21923 -0.21875 1.62052 D38 -1.01207 0.00081 0.00000 -0.08037 -0.08158 -1.09365 D39 -0.11381 -0.00283 0.00000 -0.21756 -0.21446 -0.32826 D40 -2.96514 0.00043 0.00000 -0.07871 -0.07729 -3.04243 Item Value Threshold Converged? Maximum Force 0.017382 0.000450 NO RMS Force 0.003832 0.000300 NO Maximum Displacement 0.333271 0.001800 NO RMS Displacement 0.090759 0.001200 NO Predicted change in Energy=-8.962962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670264 0.649056 0.480244 2 6 0 -0.829522 -0.822897 0.441316 3 6 0 -2.118117 -1.341913 0.013391 4 6 0 -3.090546 -0.519274 -0.476968 5 6 0 -2.871679 0.903329 -0.571779 6 6 0 -1.710446 1.461638 -0.119311 7 6 0 0.540508 1.152911 0.836570 8 6 0 0.213803 -1.650264 0.693168 9 1 0 -2.280600 -2.414953 0.110421 10 1 0 -4.054721 -0.909200 -0.800561 11 1 0 -3.654519 1.511150 -1.024136 12 1 0 -1.535416 2.534983 -0.185505 13 1 0 0.754787 2.212585 0.784374 14 1 0 0.155560 -2.716230 0.515212 15 16 0 1.670000 0.194991 -0.868710 16 8 0 2.945113 -0.243113 -0.414609 17 8 0 1.218519 0.668330 -2.129610 18 1 0 1.209205 0.652525 1.531464 19 1 0 1.135673 -1.361750 1.182189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481055 0.000000 3 C 2.505631 1.453607 0.000000 4 C 2.852896 2.459199 1.364846 0.000000 5 C 2.453087 2.859479 2.439547 1.442460 0.000000 6 C 1.449737 2.511858 2.836142 2.440616 1.365612 7 C 1.358972 2.436601 3.737654 4.207866 3.699832 8 C 2.472606 1.355173 2.448475 3.683351 4.200134 9 H 3.481106 2.179394 1.089601 2.143510 3.438861 10 H 3.939946 3.457111 2.144806 1.089214 2.176509 11 H 3.451397 3.946635 3.402493 2.177173 1.089455 12 H 2.179090 3.488059 3.925484 3.439749 2.144086 13 H 2.137262 3.441203 4.634916 4.882686 4.087121 14 H 3.465307 2.135546 2.703734 4.043295 4.842203 15 S 2.739104 2.999980 4.182106 4.829745 4.606165 16 O 3.829840 3.913647 5.198735 6.042295 5.930775 17 O 3.221679 3.609417 4.445972 4.765467 4.383124 18 H 2.153481 2.742573 4.165742 4.888228 4.597842 19 H 2.792395 2.168236 3.457402 4.617736 4.926038 6 7 8 9 10 6 C 0.000000 7 C 2.464917 0.000000 8 C 3.747905 2.825790 0.000000 9 H 3.925024 4.606039 2.673273 0.000000 10 H 3.403028 5.296095 4.582652 2.498937 0.000000 11 H 2.144895 4.603130 5.282763 4.311515 2.463380 12 H 1.089536 2.695222 4.620403 5.014454 4.311333 13 H 2.730924 1.082381 3.901613 5.575114 5.948859 14 H 4.619435 3.901500 1.082287 2.487870 4.766873 15 S 3.686924 2.258615 2.822223 4.835054 5.830636 16 O 4.966649 3.049009 3.266083 5.683364 7.042039 17 O 3.639983 3.081029 3.788589 5.173800 5.662335 18 H 3.450231 1.086472 2.645071 4.858758 5.965421 19 H 4.214951 2.607142 1.082694 3.732136 5.574611 11 12 13 14 15 11 H 0.000000 12 H 2.498426 0.000000 13 H 4.817125 2.507914 0.000000 14 H 5.895510 5.561083 4.972397 0.000000 15 S 5.486978 4.027036 2.764234 3.561457 0.000000 16 O 6.855953 5.276878 3.502219 3.842198 1.422693 17 O 5.067437 3.853323 3.330326 4.424953 1.420476 18 H 5.560948 3.744941 1.788415 3.673070 2.486465 19 H 6.005610 4.918316 3.616517 1.800027 2.629664 16 17 18 19 16 O 0.000000 17 O 2.598669 0.000000 18 H 2.757307 3.661120 0.000000 19 H 2.659922 3.885369 2.045654 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594319 -0.305468 0.876736 2 6 0 0.798871 1.032208 0.274819 3 6 0 2.053752 1.264100 -0.421223 4 6 0 2.942144 0.252411 -0.644943 5 6 0 2.666302 -1.084950 -0.180112 6 6 0 1.539214 -1.353054 0.542861 7 6 0 -0.590018 -0.555301 1.494583 8 6 0 -0.184295 1.964849 0.282429 9 1 0 2.261840 2.282483 -0.748067 10 1 0 3.880797 0.426122 -1.169482 11 1 0 3.377440 -1.870330 -0.433831 12 1 0 1.321802 -2.359414 0.899317 13 1 0 -0.844547 -1.541064 1.862057 14 1 0 -0.108272 2.882068 -0.287022 15 16 0 -1.855062 -0.221023 -0.346413 16 8 0 -3.061201 0.442281 0.013185 17 8 0 -1.551656 -1.158297 -1.369748 18 1 0 -1.166480 0.212470 2.003150 19 1 0 -1.060469 1.943406 0.918104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8775817 0.7082868 0.6353570 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 336.0535095217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999657 0.025835 0.002200 -0.003648 Ang= 3.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464648739398E-02 A.U. after 17 cycles NFock= 16 Conv=0.72D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003719261 -0.010554376 -0.004177710 2 6 0.006714578 0.000620207 0.005322886 3 6 -0.018078042 0.005957337 -0.008901988 4 6 0.009140929 -0.015070896 0.006686891 5 6 0.013312465 0.012090687 0.002932507 6 6 -0.017962253 -0.002163271 -0.004849188 7 6 -0.004901850 0.014815902 0.017075600 8 6 -0.006410623 -0.000713720 0.002436160 9 1 -0.000076023 0.000045633 -0.000874913 10 1 0.000220471 -0.000258234 0.000036960 11 1 0.000085583 0.000209551 0.000544874 12 1 -0.000252637 -0.000056874 0.000039235 13 1 0.000708359 0.002465281 -0.001596480 14 1 0.000404358 -0.000041715 0.000828739 15 16 0.012514303 -0.007718582 -0.015916729 16 8 -0.002034062 0.002471883 0.000121895 17 8 0.000487409 0.000386702 0.001740498 18 1 0.002171486 -0.001553391 0.000586952 19 1 0.000236288 -0.000932125 -0.002036187 ------------------------------------------------------------------- Cartesian Forces: Max 0.018078042 RMS 0.006991188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018157116 RMS 0.004593875 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07767 0.00541 0.01226 0.01283 0.01587 Eigenvalues --- 0.01773 0.01960 0.02310 0.02556 0.02796 Eigenvalues --- 0.03107 0.03351 0.03695 0.04264 0.05523 Eigenvalues --- 0.07192 0.08484 0.09535 0.10169 0.10911 Eigenvalues --- 0.11006 0.11126 0.11337 0.12672 0.15180 Eigenvalues --- 0.15540 0.15823 0.16459 0.17355 0.22320 Eigenvalues --- 0.23100 0.24726 0.25473 0.26279 0.26552 Eigenvalues --- 0.26678 0.27398 0.28065 0.28189 0.28488 Eigenvalues --- 0.31993 0.42520 0.43565 0.46670 0.48968 Eigenvalues --- 0.52383 0.53252 0.53688 0.55814 0.63786 Eigenvalues --- 0.72276 Eigenvectors required to have negative eigenvalues: D20 D22 R14 D11 D10 1 0.36554 0.31968 -0.30215 -0.29068 -0.25371 D14 D39 D9 D13 D35 1 -0.24474 -0.22509 -0.20935 -0.20778 -0.20506 RFO step: Lambda0=3.858942465D-03 Lambda=-7.56815023D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08327421 RMS(Int)= 0.00773279 Iteration 2 RMS(Cart)= 0.01126059 RMS(Int)= 0.00196379 Iteration 3 RMS(Cart)= 0.00016624 RMS(Int)= 0.00195817 Iteration 4 RMS(Cart)= 0.00000158 RMS(Int)= 0.00195817 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00195817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79879 0.00533 0.00000 -0.03866 -0.03870 2.76009 R2 2.73961 0.00717 0.00000 0.02792 0.02791 2.76752 R3 2.56809 0.01253 0.00000 0.03618 0.03618 2.60427 R4 2.74692 0.00895 0.00000 0.03125 0.03123 2.77815 R5 2.56091 -0.00318 0.00000 0.02490 0.02490 2.58580 R6 2.57918 -0.01564 0.00000 -0.04981 -0.04979 2.52939 R7 2.05905 -0.00011 0.00000 0.00032 0.00032 2.05937 R8 2.72585 0.00587 0.00000 0.03407 0.03411 2.75996 R9 2.05832 -0.00011 0.00000 0.00109 0.00109 2.05941 R10 2.58063 -0.01430 0.00000 -0.04996 -0.04993 2.53070 R11 2.05877 -0.00017 0.00000 0.00089 0.00089 2.05966 R12 2.05892 -0.00010 0.00000 0.00195 0.00195 2.06087 R13 2.04540 0.00263 0.00000 -0.00444 -0.00444 2.04096 R14 4.26816 0.01816 0.00000 0.11541 0.11541 4.38358 R15 2.05313 0.00243 0.00000 0.00318 0.00318 2.05632 R16 2.04523 -0.00012 0.00000 -0.00143 -0.00143 2.04379 R17 2.04599 -0.00097 0.00000 0.00592 0.00592 2.05191 R18 2.68850 -0.00255 0.00000 -0.00103 -0.00103 2.68747 R19 2.68431 -0.00157 0.00000 0.00006 0.00006 2.68438 A1 2.05900 -0.00502 0.00000 0.00170 0.00066 2.05966 A2 2.06142 0.01565 0.00000 -0.00243 -0.00309 2.05834 A3 2.14109 -0.01008 0.00000 0.01462 0.01408 2.15516 A4 2.04645 -0.00180 0.00000 0.00703 0.00600 2.05245 A5 2.11660 0.00696 0.00000 -0.02458 -0.02505 2.09155 A6 2.11672 -0.00514 0.00000 0.01213 0.01146 2.12818 A7 2.12018 0.00149 0.00000 -0.00293 -0.00318 2.11700 A8 2.04610 -0.00033 0.00000 -0.00823 -0.00810 2.03799 A9 2.11685 -0.00116 0.00000 0.01115 0.01128 2.12813 A10 2.10592 0.00095 0.00000 0.00297 0.00275 2.10866 A11 2.11959 -0.00080 0.00000 0.00827 0.00836 2.12795 A12 2.05765 -0.00016 0.00000 -0.01117 -0.01108 2.04657 A13 2.10651 0.00150 0.00000 0.00163 0.00144 2.10795 A14 2.05838 -0.00043 0.00000 -0.01079 -0.01070 2.04768 A15 2.11823 -0.00105 0.00000 0.00921 0.00931 2.12754 A16 2.11529 0.00308 0.00000 0.00176 0.00146 2.11675 A17 2.05109 -0.00133 0.00000 -0.01325 -0.01322 2.03787 A18 2.11675 -0.00176 0.00000 0.01172 0.01175 2.12850 A19 2.12553 -0.00225 0.00000 0.01997 0.01863 2.14417 A20 1.66125 0.00957 0.00000 -0.10874 -0.10935 1.55191 A21 2.14754 0.00078 0.00000 -0.01379 -0.01743 2.13011 A22 1.85439 -0.00643 0.00000 0.02701 0.02708 1.88147 A23 1.93895 0.00089 0.00000 0.03537 0.03431 1.97326 A24 1.55057 -0.00244 0.00000 -0.01599 -0.01719 1.53338 A25 2.12861 0.00015 0.00000 0.02084 0.02055 2.14915 A26 2.18557 0.00114 0.00000 -0.01528 -0.01557 2.17000 A27 1.96335 -0.00119 0.00000 -0.01011 -0.01041 1.95294 A28 1.91540 -0.00242 0.00000 -0.06072 -0.06888 1.84652 A29 1.94972 -0.00061 0.00000 -0.02362 -0.03157 1.91815 A30 2.30609 0.00151 0.00000 -0.02586 -0.03753 2.26856 D1 -0.18006 0.00193 0.00000 0.08636 0.08613 -0.09393 D2 2.87387 0.00188 0.00000 0.01766 0.01800 2.89187 D3 -3.10553 0.00055 0.00000 0.01625 0.01633 -3.08920 D4 -0.05161 0.00051 0.00000 -0.05245 -0.05179 -0.10340 D5 0.12652 -0.00182 0.00000 -0.06642 -0.06639 0.06013 D6 -3.02624 -0.00192 0.00000 -0.04307 -0.04343 -3.06968 D7 3.04147 0.00304 0.00000 0.00476 0.00519 3.04666 D8 -0.11129 0.00294 0.00000 0.02811 0.02814 -0.08315 D9 3.02696 0.00258 0.00000 -0.02586 -0.02594 3.00102 D10 1.05908 0.00450 0.00000 0.01097 0.01169 1.07077 D11 -0.54650 0.00108 0.00000 0.10282 0.10248 -0.44402 D12 0.11231 0.00026 0.00000 -0.09764 -0.09792 0.01438 D13 -1.85557 0.00217 0.00000 -0.06081 -0.06029 -1.91586 D14 2.82203 -0.00125 0.00000 0.03104 0.03049 2.85253 D15 0.12687 -0.00033 0.00000 -0.06571 -0.06593 0.06094 D16 -3.00321 -0.00048 0.00000 -0.06506 -0.06551 -3.06872 D17 -2.92705 -0.00093 0.00000 0.00496 0.00567 -2.92138 D18 0.22606 -0.00108 0.00000 0.00561 0.00609 0.23215 D19 -2.96757 -0.00058 0.00000 0.12141 0.12129 -2.84628 D20 0.29687 -0.00154 0.00000 0.17112 0.17097 0.46784 D21 0.08282 -0.00043 0.00000 0.04958 0.04974 0.13256 D22 -2.93592 -0.00139 0.00000 0.09930 0.09942 -2.83650 D23 -0.01230 -0.00033 0.00000 0.02234 0.02222 0.00993 D24 3.13799 -0.00010 0.00000 0.01414 0.01383 -3.13137 D25 3.11732 -0.00017 0.00000 0.02154 0.02165 3.13896 D26 -0.01558 0.00005 0.00000 0.01334 0.01325 -0.00233 D27 -0.04996 -0.00014 0.00000 0.00214 0.00182 -0.04813 D28 3.07964 0.00068 0.00000 0.00688 0.00659 3.08623 D29 3.08324 -0.00036 0.00000 0.01015 0.00993 3.09317 D30 -0.07034 0.00046 0.00000 0.01489 0.01470 -0.05564 D31 -0.01078 0.00093 0.00000 0.02210 0.02191 0.01113 D32 -3.14078 0.00103 0.00000 -0.00197 -0.00208 3.14032 D33 -3.13996 0.00007 0.00000 0.01733 0.01706 -3.12291 D34 0.01322 0.00017 0.00000 -0.00674 -0.00693 0.00628 D35 -2.47642 -0.00185 0.00000 -0.22419 -0.22269 -2.69911 D36 1.09259 0.00036 0.00000 -0.02402 -0.02787 1.06472 D37 1.62052 -0.00139 0.00000 -0.20871 -0.20620 1.41432 D38 -1.09365 0.00082 0.00000 -0.00854 -0.01138 -1.10503 D39 -0.32826 -0.00097 0.00000 -0.24336 -0.23935 -0.56761 D40 -3.04243 0.00124 0.00000 -0.04319 -0.04453 -3.08697 Item Value Threshold Converged? Maximum Force 0.018157 0.000450 NO RMS Force 0.004594 0.000300 NO Maximum Displacement 0.373549 0.001800 NO RMS Displacement 0.087449 0.001200 NO Predicted change in Energy=-2.753269D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660001 0.653498 0.484217 2 6 0 -0.827936 -0.797307 0.468505 3 6 0 -2.105666 -1.329667 -0.026760 4 6 0 -3.054489 -0.520270 -0.512751 5 6 0 -2.844781 0.923623 -0.578175 6 6 0 -1.720722 1.475035 -0.102920 7 6 0 0.557364 1.158153 0.887405 8 6 0 0.242008 -1.609365 0.729573 9 1 0 -2.243722 -2.409021 0.032681 10 1 0 -4.008876 -0.902917 -0.873824 11 1 0 -3.633105 1.523572 -1.032651 12 1 0 -1.543674 2.550388 -0.142962 13 1 0 0.812290 2.204822 0.810198 14 1 0 0.260399 -2.661563 0.480083 15 16 0 1.555178 0.052217 -0.890863 16 8 0 2.907126 -0.161186 -0.504600 17 8 0 1.020845 0.528664 -2.117784 18 1 0 1.220560 0.605697 1.550013 19 1 0 1.094535 -1.322471 1.337772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460577 0.000000 3 C 2.506788 1.470132 0.000000 4 C 2.846972 2.448908 1.338497 0.000000 5 C 2.444362 2.850404 2.434679 1.460509 0.000000 6 C 1.464508 2.507416 2.832020 2.434777 1.339190 7 C 1.378120 2.432768 3.757216 4.221732 3.711808 8 C 2.448340 1.368347 2.482307 3.687328 4.201726 9 H 3.477222 2.189067 1.089769 2.126550 3.441065 10 H 3.934675 3.454183 2.126462 1.089792 2.186040 11 H 3.449241 3.938137 3.389079 2.186866 1.089928 12 H 2.184588 3.477533 3.922265 3.442128 2.128063 13 H 2.163449 3.438004 4.659139 4.912057 4.116213 14 H 3.440463 2.158716 2.762083 4.069317 4.859590 15 S 2.675706 2.872073 4.007251 4.660444 4.496305 16 O 3.790233 3.911812 5.169310 5.972425 5.853773 17 O 3.100200 3.444573 4.195336 4.503859 4.179647 18 H 2.162109 2.708212 4.158801 4.878406 4.599702 19 H 2.776941 2.174239 3.478978 4.613281 4.922804 6 7 8 9 10 6 C 0.000000 7 C 2.504164 0.000000 8 C 3.749517 2.789895 0.000000 9 H 3.921455 4.615340 2.702584 0.000000 10 H 3.388893 5.310413 4.597822 2.491158 0.000000 11 H 2.126961 4.623870 5.285568 4.304718 2.460544 12 H 1.090565 2.722928 4.610154 5.011651 4.305426 13 H 2.789717 1.080030 3.857427 5.588496 5.978094 14 H 4.623438 3.852834 1.081529 2.556280 4.811716 15 S 3.657429 2.319690 2.666661 4.619769 5.645464 16 O 4.924992 3.033103 3.274639 5.645588 6.965456 17 O 3.531499 3.105195 3.644886 4.889978 5.375403 18 H 3.484118 1.088157 2.556791 4.836535 5.958011 19 H 4.222239 2.577766 1.085825 3.745372 5.577811 11 12 13 14 15 11 H 0.000000 12 H 2.492312 0.000000 13 H 4.860219 2.564858 0.000000 14 H 5.912960 5.550432 4.908693 0.000000 15 S 5.394744 4.050074 2.842393 3.304625 0.000000 16 O 6.774354 5.224274 3.422722 3.771823 1.422148 17 O 4.881250 3.816287 3.380249 4.183867 1.420510 18 H 5.574111 3.780077 1.808650 3.569544 2.525110 19 H 6.005784 4.914443 3.577680 1.795712 2.658716 16 17 18 19 16 O 0.000000 17 O 2.576104 0.000000 18 H 2.766595 3.674038 0.000000 19 H 2.833444 3.920842 1.943903 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563216 -0.328124 0.892123 2 6 0 0.740779 1.016033 0.348987 3 6 0 1.970698 1.287160 -0.409352 4 6 0 2.863084 0.320406 -0.655541 5 6 0 2.636375 -1.044157 -0.186864 6 6 0 1.557411 -1.346427 0.546552 7 6 0 -0.615022 -0.608243 1.549774 8 6 0 -0.293276 1.911009 0.395060 9 1 0 2.122534 2.311686 -0.748305 10 1 0 3.782468 0.512022 -1.208408 11 1 0 3.373644 -1.797411 -0.464326 12 1 0 1.368609 -2.358786 0.905459 13 1 0 -0.884608 -1.603688 1.870516 14 1 0 -0.326404 2.807736 -0.208669 15 16 0 -1.766245 -0.159662 -0.413494 16 8 0 -3.074190 0.231169 -0.014704 17 8 0 -1.353318 -1.059105 -1.432486 18 1 0 -1.208575 0.168793 2.027265 19 1 0 -1.087279 1.891798 1.135470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8783617 0.7301705 0.6684940 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 337.8380698122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999707 -0.019232 0.007324 -0.012773 Ang= -2.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.564101936703E-02 A.U. after 17 cycles NFock= 16 Conv=0.99D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011963265 0.013679106 0.010751328 2 6 0.007834627 -0.019039835 -0.001231843 3 6 0.013165589 -0.007989157 0.005195729 4 6 -0.010123639 0.010188510 -0.005204722 5 6 -0.012256172 -0.007642346 -0.005059714 6 6 0.015362257 0.005719018 0.006136198 7 6 -0.021189766 0.003884225 0.001122079 8 6 -0.014838950 0.002281237 0.000617709 9 1 0.000544743 -0.000402033 0.000047024 10 1 -0.000434207 0.000309068 -0.000275600 11 1 -0.000726589 -0.000115686 0.000310645 12 1 0.000204696 0.000257586 0.000481508 13 1 -0.000680878 0.001072364 -0.000081811 14 1 -0.002479573 0.000118489 0.001711170 15 16 0.012203418 -0.005334059 -0.010096537 16 8 0.001236227 0.000099967 0.001489258 17 8 -0.001933471 0.000592838 -0.002070963 18 1 0.001471368 0.001864353 0.000256566 19 1 0.000677055 0.000456353 -0.004098022 ------------------------------------------------------------------- Cartesian Forces: Max 0.021189766 RMS 0.007166710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019744343 RMS 0.005641529 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06176 0.00256 0.01228 0.01290 0.01587 Eigenvalues --- 0.01768 0.01981 0.02368 0.02686 0.02778 Eigenvalues --- 0.03102 0.03352 0.03636 0.04221 0.05627 Eigenvalues --- 0.07010 0.08406 0.09527 0.10266 0.10912 Eigenvalues --- 0.11006 0.11135 0.11348 0.12664 0.15196 Eigenvalues --- 0.15551 0.15824 0.16448 0.17427 0.22099 Eigenvalues --- 0.23369 0.24800 0.25627 0.26298 0.26551 Eigenvalues --- 0.26714 0.27470 0.28103 0.28194 0.28568 Eigenvalues --- 0.31793 0.42492 0.45273 0.46391 0.48963 Eigenvalues --- 0.52412 0.53282 0.54034 0.55777 0.63817 Eigenvalues --- 0.72553 Eigenvectors required to have negative eigenvalues: D11 R14 D14 D10 D20 1 0.40651 0.38205 0.31026 0.29224 -0.28852 D22 D9 D13 D38 A2 1 -0.28551 0.21789 0.19599 -0.16614 0.16128 RFO step: Lambda0=4.552358591D-03 Lambda=-6.64089168D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06412870 RMS(Int)= 0.00231329 Iteration 2 RMS(Cart)= 0.00322151 RMS(Int)= 0.00044540 Iteration 3 RMS(Cart)= 0.00000994 RMS(Int)= 0.00044532 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00044532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76009 0.01825 0.00000 0.02295 0.02296 2.78305 R2 2.76752 -0.00161 0.00000 -0.03236 -0.03235 2.73517 R3 2.60427 -0.00980 0.00000 -0.02332 -0.02332 2.58095 R4 2.77815 -0.00210 0.00000 -0.03305 -0.03305 2.74509 R5 2.58580 -0.01504 0.00000 -0.00928 -0.00928 2.57652 R6 2.52939 0.01365 0.00000 0.04435 0.04434 2.57373 R7 2.05937 0.00033 0.00000 -0.00071 -0.00071 2.05865 R8 2.75996 -0.00357 0.00000 -0.03294 -0.03295 2.72701 R9 2.05941 0.00036 0.00000 -0.00026 -0.00026 2.05915 R10 2.53070 0.01428 0.00000 0.04619 0.04619 2.57690 R11 2.05966 0.00033 0.00000 -0.00092 -0.00092 2.05875 R12 2.06087 0.00027 0.00000 -0.00178 -0.00178 2.05909 R13 2.04096 0.00088 0.00000 0.01195 0.01195 2.05291 R14 4.38358 0.01535 0.00000 -0.06914 -0.06914 4.31444 R15 2.05632 0.00011 0.00000 0.00239 0.00239 2.05871 R16 2.04379 -0.00055 0.00000 0.00159 0.00159 2.04538 R17 2.05191 -0.00164 0.00000 -0.00367 -0.00367 2.04824 R18 2.68747 0.00156 0.00000 0.00357 0.00357 2.69104 R19 2.68438 0.00271 0.00000 0.00457 0.00457 2.68894 A1 2.05966 -0.00318 0.00000 0.00446 0.00444 2.06410 A2 2.05834 0.01974 0.00000 -0.00600 -0.00602 2.05232 A3 2.15516 -0.01638 0.00000 -0.00017 -0.00021 2.15495 A4 2.05245 -0.00028 0.00000 0.00256 0.00254 2.05500 A5 2.09155 0.01149 0.00000 0.00204 0.00204 2.09358 A6 2.12818 -0.01107 0.00000 -0.00377 -0.00377 2.12441 A7 2.11700 0.00196 0.00000 -0.00094 -0.00097 2.11602 A8 2.03799 -0.00154 0.00000 0.00955 0.00957 2.04756 A9 2.12813 -0.00041 0.00000 -0.00859 -0.00858 2.11956 A10 2.10866 -0.00096 0.00000 -0.00081 -0.00085 2.10782 A11 2.12795 0.00097 0.00000 -0.00850 -0.00848 2.11947 A12 2.04657 -0.00001 0.00000 0.00931 0.00933 2.05590 A13 2.10795 -0.00029 0.00000 -0.00135 -0.00136 2.10658 A14 2.04768 -0.00030 0.00000 0.01008 0.01009 2.05777 A15 2.12754 0.00059 0.00000 -0.00872 -0.00871 2.11883 A16 2.11675 0.00274 0.00000 -0.00271 -0.00280 2.11395 A17 2.03787 -0.00174 0.00000 0.01222 0.01211 2.04998 A18 2.12850 -0.00099 0.00000 -0.00924 -0.00934 2.11917 A19 2.14417 -0.00494 0.00000 -0.01994 -0.02067 2.12350 A20 1.55191 0.01809 0.00000 0.04408 0.04298 1.59488 A21 2.13011 0.00302 0.00000 0.05386 0.05168 2.18179 A22 1.88147 -0.00753 0.00000 0.00224 0.00257 1.88404 A23 1.97326 0.00041 0.00000 -0.05796 -0.05851 1.91476 A24 1.53338 -0.00602 0.00000 0.04768 0.04558 1.57896 A25 2.14915 -0.00254 0.00000 -0.01899 -0.01947 2.12968 A26 2.17000 0.00183 0.00000 0.00580 0.00532 2.17532 A27 1.95294 0.00084 0.00000 0.00527 0.00478 1.95772 A28 1.84652 -0.00191 0.00000 -0.00763 -0.00767 1.83885 A29 1.91815 -0.00020 0.00000 0.00432 0.00428 1.92243 A30 2.26856 0.00160 0.00000 -0.01028 -0.01033 2.25824 D1 -0.09393 0.00001 0.00000 0.01223 0.01219 -0.08174 D2 2.89187 -0.00008 0.00000 0.01769 0.01769 2.90956 D3 -3.08920 0.00013 0.00000 0.02467 0.02462 -3.06458 D4 -0.10340 0.00004 0.00000 0.03014 0.03012 -0.07328 D5 0.06013 -0.00048 0.00000 0.00427 0.00431 0.06444 D6 -3.06968 -0.00117 0.00000 -0.02088 -0.02100 -3.09067 D7 3.04666 0.00271 0.00000 -0.00941 -0.00939 3.03727 D8 -0.08315 0.00203 0.00000 -0.03456 -0.03470 -0.11785 D9 3.00102 0.00393 0.00000 -0.05427 -0.05449 2.94653 D10 1.07077 0.00179 0.00000 -0.08264 -0.08161 0.98916 D11 -0.44402 -0.00230 0.00000 -0.16373 -0.16446 -0.60848 D12 0.01438 0.00263 0.00000 -0.04147 -0.04174 -0.02735 D13 -1.91586 0.00050 0.00000 -0.06984 -0.06886 -1.98472 D14 2.85253 -0.00360 0.00000 -0.15093 -0.15171 2.70082 D15 0.06094 0.00062 0.00000 -0.01706 -0.01705 0.04389 D16 -3.06872 0.00053 0.00000 -0.01909 -0.01910 -3.08782 D17 -2.92138 -0.00146 0.00000 -0.02322 -0.02322 -2.94460 D18 0.23215 -0.00154 0.00000 -0.02525 -0.02526 0.20689 D19 -2.84628 -0.00267 0.00000 0.00036 0.00040 -2.84588 D20 0.46784 -0.00368 0.00000 0.06103 0.06099 0.52883 D21 0.13256 -0.00165 0.00000 0.00668 0.00672 0.13928 D22 -2.83650 -0.00267 0.00000 0.06735 0.06731 -2.76919 D23 0.00993 -0.00060 0.00000 0.00452 0.00452 0.01445 D24 -3.13137 -0.00015 0.00000 0.00264 0.00263 -3.12874 D25 3.13896 -0.00052 0.00000 0.00679 0.00678 -3.13744 D26 -0.00233 -0.00007 0.00000 0.00491 0.00489 0.00256 D27 -0.04813 -0.00001 0.00000 0.01322 0.01318 -0.03496 D28 3.08623 0.00074 0.00000 0.01635 0.01631 3.10254 D29 3.09317 -0.00044 0.00000 0.01501 0.01500 3.10817 D30 -0.05564 0.00031 0.00000 0.01814 0.01813 -0.03752 D31 0.01113 0.00041 0.00000 -0.01742 -0.01741 -0.00628 D32 3.14032 0.00113 0.00000 0.00920 0.00906 -3.13381 D33 -3.12291 -0.00036 0.00000 -0.02077 -0.02073 3.13955 D34 0.00628 0.00035 0.00000 0.00584 0.00574 0.01202 D35 -2.69911 -0.00094 0.00000 -0.03320 -0.03384 -2.73296 D36 1.06472 -0.00112 0.00000 -0.01479 -0.01546 1.04926 D37 1.41432 -0.00098 0.00000 -0.02891 -0.02904 1.38528 D38 -1.10503 -0.00117 0.00000 -0.01050 -0.01065 -1.11569 D39 -0.56761 0.00134 0.00000 0.01610 0.01691 -0.55070 D40 -3.08697 0.00116 0.00000 0.03451 0.03530 -3.05167 Item Value Threshold Converged? Maximum Force 0.019744 0.000450 NO RMS Force 0.005642 0.000300 NO Maximum Displacement 0.265968 0.001800 NO RMS Displacement 0.063792 0.001200 NO Predicted change in Energy=-1.016535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663383 0.667785 0.465913 2 6 0 -0.823019 -0.795914 0.433941 3 6 0 -2.085442 -1.328057 -0.049047 4 6 0 -3.069946 -0.505535 -0.506370 5 6 0 -2.880233 0.924589 -0.541191 6 6 0 -1.726331 1.485237 -0.078930 7 6 0 0.555391 1.163285 0.832549 8 6 0 0.247953 -1.603050 0.679932 9 1 0 -2.215457 -2.409313 -0.021518 10 1 0 -4.022583 -0.900438 -0.858330 11 1 0 -3.683960 1.535663 -0.950452 12 1 0 -1.573572 2.564006 -0.093011 13 1 0 0.804650 2.213439 0.709246 14 1 0 0.250885 -2.651074 0.409444 15 16 0 1.592967 -0.006129 -0.831320 16 8 0 2.944652 -0.148007 -0.406235 17 8 0 1.081884 0.387920 -2.099483 18 1 0 1.215956 0.713388 1.572877 19 1 0 1.076925 -1.345892 1.329144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472726 0.000000 3 C 2.504162 1.452641 0.000000 4 C 2.848431 2.452995 1.361960 0.000000 5 C 2.448394 2.853619 2.438916 1.443072 0.000000 6 C 1.447391 2.506524 2.836279 2.439504 1.363636 7 C 1.365778 2.428449 3.736040 4.209600 3.707782 8 C 2.456223 1.363438 2.460034 3.690570 4.203053 9 H 3.480669 2.179307 1.089392 2.142336 3.439024 10 H 3.936645 3.452260 2.142501 1.089653 2.176296 11 H 3.447200 3.941799 3.401277 2.177317 1.089442 12 H 2.176349 3.482826 3.925825 3.439779 2.143809 13 H 2.145548 3.432391 4.633556 4.887027 4.099157 14 H 3.442950 2.143709 2.723786 4.058321 4.846955 15 S 2.688511 2.839302 3.986244 4.700825 4.578202 16 O 3.800536 3.914209 5.178991 6.026047 5.924353 17 O 3.115371 3.383542 4.144975 4.535852 4.291230 18 H 2.181596 2.780754 4.206824 4.917113 4.614396 19 H 2.797988 2.171095 3.449681 4.612142 4.930754 6 7 8 9 10 6 C 0.000000 7 C 2.478044 0.000000 8 C 3.743153 2.787547 0.000000 9 H 3.925565 4.601139 2.685234 0.000000 10 H 3.401718 5.298667 4.593191 2.498532 0.000000 11 H 2.143457 4.614093 5.288631 4.310714 2.461247 12 H 1.089622 2.711303 4.612999 5.015081 4.311119 13 H 2.749066 1.086351 3.856989 5.570000 5.954469 14 H 4.610527 3.849815 1.082371 2.515357 4.788999 15 S 3.715912 2.283102 2.577422 4.575496 5.686381 16 O 4.959102 2.993767 3.251015 5.646967 7.022315 17 O 3.629436 3.078181 3.519169 4.797385 5.408873 18 H 3.461397 1.089421 2.664633 4.905910 5.996457 19 H 4.225661 2.610474 1.083882 3.714153 5.566728 11 12 13 14 15 11 H 0.000000 12 H 2.499287 0.000000 13 H 4.833384 2.534256 0.000000 14 H 5.904328 5.547808 4.905102 0.000000 15 S 5.498844 4.144595 2.814475 3.215029 0.000000 16 O 6.860716 5.278965 3.376438 3.766571 1.424036 17 O 5.034964 3.976523 3.361300 4.027500 1.422926 18 H 5.572477 3.739176 1.779097 3.688434 2.537717 19 H 6.013813 4.933048 3.623154 1.797691 2.594007 16 17 18 19 16 O 0.000000 17 O 2.573754 0.000000 18 H 2.765371 3.689192 0.000000 19 H 2.816891 3.842085 2.078309 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579271 -0.443397 0.834988 2 6 0 0.721937 0.960220 0.412580 3 6 0 1.935286 1.333966 -0.293298 4 6 0 2.886545 0.409227 -0.601353 5 6 0 2.708096 -0.978858 -0.249454 6 6 0 1.601459 -1.386821 0.434960 7 6 0 -0.600494 -0.812359 1.415826 8 6 0 -0.332732 1.816519 0.528288 9 1 0 2.056930 2.383912 -0.557097 10 1 0 3.803243 0.688062 -1.120255 11 1 0 3.481161 -1.684722 -0.551135 12 1 0 1.458232 -2.430612 0.712923 13 1 0 -0.849144 -1.855569 1.589163 14 1 0 -0.367776 2.758945 -0.002871 15 16 0 -1.782382 -0.100267 -0.403136 16 8 0 -3.095800 0.163164 0.079995 17 8 0 -1.373646 -0.814970 -1.563675 18 1 0 -1.202139 -0.178342 2.066121 19 1 0 -1.103037 1.746071 1.287544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9386635 0.7195457 0.6639711 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 338.0028119960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998438 -0.055583 -0.001401 -0.005531 Ang= -6.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.588063919673E-02 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000748954 -0.009315881 0.006440537 2 6 0.003942004 0.000415028 0.001064354 3 6 -0.010854505 0.004004156 -0.006588227 4 6 0.005584143 -0.009793371 0.002988918 5 6 0.008878535 0.008128376 0.003090231 6 6 -0.011817361 -0.000826216 -0.005042465 7 6 0.000414330 0.015409497 0.006582015 8 6 -0.004393892 -0.002127687 0.001613777 9 1 -0.000318722 0.000033730 -0.000094138 10 1 0.000167186 -0.000206445 0.000083175 11 1 -0.000003172 0.000241794 0.000394672 12 1 -0.000184251 0.000049871 -0.000258975 13 1 -0.000935246 0.000859759 -0.000600603 14 1 -0.000755515 -0.000408011 0.001210911 15 16 0.008213688 -0.003558731 -0.004311001 16 8 0.001040018 -0.000246666 0.000365048 17 8 -0.000902959 -0.000420539 -0.001250156 18 1 -0.000355591 -0.002682449 -0.002660783 19 1 0.001532354 0.000443784 -0.003027289 ------------------------------------------------------------------- Cartesian Forces: Max 0.015409497 RMS 0.004626183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014389669 RMS 0.003590867 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03490 0.00548 0.01090 0.01254 0.01451 Eigenvalues --- 0.01736 0.01880 0.02403 0.02626 0.02772 Eigenvalues --- 0.03105 0.03342 0.03463 0.04562 0.05627 Eigenvalues --- 0.06991 0.08488 0.09593 0.10394 0.10912 Eigenvalues --- 0.11012 0.11134 0.11379 0.12653 0.15208 Eigenvalues --- 0.15560 0.15814 0.16381 0.17458 0.22562 Eigenvalues --- 0.23359 0.24969 0.25809 0.26300 0.26555 Eigenvalues --- 0.26771 0.27521 0.28181 0.28315 0.28964 Eigenvalues --- 0.31740 0.42539 0.44720 0.47040 0.48956 Eigenvalues --- 0.52492 0.53275 0.53815 0.55967 0.64550 Eigenvalues --- 0.72469 Eigenvectors required to have negative eigenvalues: D11 R14 D10 D14 D13 1 -0.43378 -0.38592 -0.35527 -0.31052 -0.23201 D20 D9 D22 D38 D36 1 0.23017 -0.22687 0.22318 0.17990 0.14260 RFO step: Lambda0=1.073360234D-03 Lambda=-5.40833861D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11255355 RMS(Int)= 0.00513314 Iteration 2 RMS(Cart)= 0.00895357 RMS(Int)= 0.00132192 Iteration 3 RMS(Cart)= 0.00004512 RMS(Int)= 0.00132173 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00132173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78305 0.00464 0.00000 -0.02194 -0.02188 2.76117 R2 2.73517 0.00600 0.00000 0.03325 0.03327 2.76844 R3 2.58095 0.00956 0.00000 0.03009 0.03009 2.61104 R4 2.74509 0.00598 0.00000 0.03495 0.03497 2.78006 R5 2.57652 -0.00164 0.00000 -0.00461 -0.00461 2.57191 R6 2.57373 -0.00982 0.00000 -0.03874 -0.03876 2.53497 R7 2.05865 0.00000 0.00000 0.00106 0.00106 2.05972 R8 2.72701 0.00359 0.00000 0.02416 0.02411 2.75112 R9 2.05915 -0.00010 0.00000 -0.00044 -0.00044 2.05871 R10 2.57690 -0.00988 0.00000 -0.03958 -0.03960 2.53730 R11 2.05875 -0.00001 0.00000 0.00021 0.00021 2.05896 R12 2.05909 0.00003 0.00000 0.00179 0.00179 2.06088 R13 2.05291 0.00068 0.00000 0.00198 0.00198 2.05489 R14 4.31444 0.00975 0.00000 -0.10242 -0.10242 4.21202 R15 2.05871 -0.00092 0.00000 0.00292 0.00292 2.06163 R16 2.04538 0.00009 0.00000 -0.00141 -0.00141 2.04397 R17 2.04824 -0.00054 0.00000 -0.00587 -0.00587 2.04237 R18 2.69104 0.00112 0.00000 -0.00361 -0.00361 2.68743 R19 2.68894 0.00132 0.00000 -0.00606 -0.00606 2.68288 A1 2.06410 -0.00432 0.00000 -0.01311 -0.01304 2.05106 A2 2.05232 0.01439 0.00000 0.06411 0.06398 2.11629 A3 2.15495 -0.00998 0.00000 -0.05268 -0.05264 2.10231 A4 2.05500 -0.00127 0.00000 -0.00314 -0.00311 2.05188 A5 2.09358 0.00596 0.00000 0.02593 0.02591 2.11950 A6 2.12441 -0.00470 0.00000 -0.02102 -0.02111 2.10329 A7 2.11602 0.00148 0.00000 0.00966 0.00960 2.12562 A8 2.04756 -0.00040 0.00000 -0.00971 -0.00970 2.03786 A9 2.11956 -0.00108 0.00000 0.00014 0.00015 2.11971 A10 2.10782 0.00030 0.00000 -0.00473 -0.00485 2.10296 A11 2.11947 -0.00042 0.00000 0.00631 0.00637 2.12584 A12 2.05590 0.00012 0.00000 -0.00158 -0.00152 2.05438 A13 2.10658 0.00117 0.00000 -0.00144 -0.00159 2.10500 A14 2.05777 -0.00031 0.00000 -0.00338 -0.00335 2.05442 A15 2.11883 -0.00086 0.00000 0.00487 0.00490 2.12373 A16 2.11395 0.00264 0.00000 0.01370 0.01355 2.12750 A17 2.04998 -0.00103 0.00000 -0.00860 -0.00866 2.04132 A18 2.11917 -0.00161 0.00000 -0.00539 -0.00546 2.11371 A19 2.12350 -0.00257 0.00000 0.01536 0.01139 2.13489 A20 1.59488 0.01158 0.00000 0.09479 0.09396 1.68884 A21 2.18179 -0.00079 0.00000 -0.03149 -0.03339 2.14840 A22 1.88404 -0.00350 0.00000 0.01763 0.01551 1.89955 A23 1.91476 0.00248 0.00000 -0.02702 -0.02847 1.88629 A24 1.57896 -0.00716 0.00000 -0.01117 -0.00937 1.56959 A25 2.12968 -0.00078 0.00000 0.00290 0.00206 2.13174 A26 2.17532 0.00140 0.00000 0.00807 0.00724 2.18256 A27 1.95772 -0.00034 0.00000 0.00333 0.00248 1.96020 A28 1.83885 0.00011 0.00000 0.04101 0.03552 1.87438 A29 1.92243 0.00075 0.00000 0.05115 0.04577 1.96820 A30 2.25824 0.00001 0.00000 0.03940 0.03267 2.29091 D1 -0.08174 0.00011 0.00000 0.01377 0.01379 -0.06795 D2 2.90956 -0.00041 0.00000 0.02478 0.02491 2.93447 D3 -3.06458 0.00043 0.00000 0.02996 0.03023 -3.03435 D4 -0.07328 -0.00009 0.00000 0.04097 0.04136 -0.03192 D5 0.06444 -0.00022 0.00000 0.00945 0.00934 0.07379 D6 -3.09067 -0.00056 0.00000 -0.01533 -0.01552 -3.10620 D7 3.03727 0.00185 0.00000 0.00386 0.00438 3.04165 D8 -0.11785 0.00151 0.00000 -0.02091 -0.02048 -0.13833 D9 2.94653 0.00181 0.00000 0.00737 0.00752 2.95405 D10 0.98916 -0.00108 0.00000 -0.08222 -0.08364 0.90553 D11 -0.60848 -0.00041 0.00000 -0.13371 -0.13271 -0.74119 D12 -0.02735 0.00142 0.00000 0.01978 0.02011 -0.00724 D13 -1.98472 -0.00147 0.00000 -0.06981 -0.07104 -2.05576 D14 2.70082 -0.00080 0.00000 -0.12129 -0.12012 2.58070 D15 0.04389 0.00031 0.00000 -0.01780 -0.01776 0.02613 D16 -3.08782 0.00021 0.00000 -0.02700 -0.02704 -3.11485 D17 -2.94460 -0.00014 0.00000 -0.03333 -0.03305 -2.97765 D18 0.20689 -0.00024 0.00000 -0.04253 -0.04233 0.16455 D19 -2.84588 -0.00115 0.00000 -0.01047 -0.01039 -2.85628 D20 0.52883 -0.00269 0.00000 -0.09128 -0.09130 0.43753 D21 0.13928 -0.00134 0.00000 0.00278 0.00281 0.14209 D22 -2.76919 -0.00288 0.00000 -0.07802 -0.07810 -2.84729 D23 0.01445 -0.00021 0.00000 0.00100 0.00095 0.01540 D24 -3.12874 -0.00008 0.00000 0.00208 0.00200 -3.12673 D25 -3.13744 -0.00010 0.00000 0.01053 0.01061 -3.12683 D26 0.00256 0.00003 0.00000 0.01161 0.01167 0.01422 D27 -0.03496 -0.00012 0.00000 0.02255 0.02248 -0.01248 D28 3.10254 0.00031 0.00000 0.03617 0.03615 3.13869 D29 3.10817 -0.00024 0.00000 0.02150 0.02146 3.12963 D30 -0.03752 0.00019 0.00000 0.03512 0.03513 -0.00239 D31 -0.00628 0.00018 0.00000 -0.02740 -0.02735 -0.03363 D32 -3.13381 0.00053 0.00000 -0.00162 -0.00145 -3.13526 D33 3.13955 -0.00027 0.00000 -0.04148 -0.04155 3.09800 D34 0.01202 0.00008 0.00000 -0.01570 -0.01565 -0.00363 D35 -2.73296 0.00072 0.00000 0.17671 0.17848 -2.55447 D36 1.04926 -0.00012 0.00000 0.03147 0.03076 1.08002 D37 1.38528 -0.00035 0.00000 0.11716 0.11743 1.50271 D38 -1.11569 -0.00119 0.00000 -0.02808 -0.03030 -1.14598 D39 -0.55070 -0.00002 0.00000 0.14735 0.14903 -0.40167 D40 -3.05167 -0.00085 0.00000 0.00211 0.00131 -3.05036 Item Value Threshold Converged? Maximum Force 0.014390 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.498684 0.001800 NO RMS Displacement 0.111046 0.001200 NO Predicted change in Energy=-2.581843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660976 0.642550 0.433714 2 6 0 -0.834303 -0.807936 0.402121 3 6 0 -2.131589 -1.328699 -0.056277 4 6 0 -3.116748 -0.513667 -0.462066 5 6 0 -2.922109 0.928993 -0.478946 6 6 0 -1.759835 1.466772 -0.075583 7 6 0 0.562565 1.212047 0.729884 8 6 0 0.209015 -1.652584 0.626565 9 1 0 -2.255580 -2.411561 -0.050229 10 1 0 -4.082234 -0.898386 -0.788662 11 1 0 -3.751447 1.548154 -0.819484 12 1 0 -1.607298 2.546616 -0.079318 13 1 0 0.758310 2.272955 0.593502 14 1 0 0.169592 -2.699703 0.358425 15 16 0 1.755036 0.062680 -0.761751 16 8 0 3.043452 -0.153958 -0.200065 17 8 0 1.345776 0.307860 -2.098911 18 1 0 1.211704 0.847849 1.527500 19 1 0 1.094003 -1.408081 1.196737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461147 0.000000 3 C 2.507712 1.471147 0.000000 4 C 2.858334 2.458245 1.341447 0.000000 5 C 2.455142 2.855195 2.429146 1.455829 0.000000 6 C 1.464997 2.501821 2.820148 2.431609 1.342680 7 C 1.381700 2.477701 3.785750 4.235112 3.699236 8 C 2.462055 1.360999 2.459594 3.680074 4.206024 9 H 3.479161 2.190037 1.089954 2.124434 3.433273 10 H 3.946351 3.460520 2.127574 1.089420 2.186579 11 H 3.455667 3.943755 3.388615 2.186709 1.089553 12 H 2.187280 3.475963 3.910687 3.433696 2.122530 13 H 2.167516 3.473461 4.663222 4.888308 4.062249 14 H 3.444730 2.142078 2.710546 4.031375 4.840170 15 S 2.757263 2.969385 4.188017 4.914902 4.765099 16 O 3.841730 3.978354 5.308648 6.176253 6.069472 17 O 3.248578 3.500415 4.352326 4.823721 4.607053 18 H 2.178404 2.862559 4.292239 4.954553 4.595739 19 H 2.804861 2.170243 3.461328 4.613245 4.939533 6 7 8 9 10 6 C 0.000000 7 C 2.471275 0.000000 8 C 3.754965 2.888214 0.000000 9 H 3.909971 4.656292 2.666145 0.000000 10 H 3.390574 5.322975 4.581102 2.484280 0.000000 11 H 2.127565 4.596108 5.293490 4.302176 2.468993 12 H 1.090570 2.672861 4.629313 5.000463 4.300757 13 H 2.727390 1.087401 3.963921 5.607371 5.949675 14 H 4.612002 3.948949 1.081625 2.476183 4.758001 15 S 3.846637 2.228903 2.694389 4.765834 5.915918 16 O 5.070880 2.980869 3.311077 5.761855 7.188604 17 O 3.883522 3.071327 3.544543 4.956018 5.712711 18 H 3.432635 1.090969 2.840639 5.013486 6.036532 19 H 4.245936 2.713936 1.080778 3.712358 5.567317 11 12 13 14 15 11 H 0.000000 12 H 2.478335 0.000000 13 H 4.781189 2.474606 0.000000 14 H 5.899687 5.556331 5.012901 0.000000 15 S 5.703624 4.235675 2.777677 3.376268 0.000000 16 O 7.032178 5.379326 3.426591 3.879665 1.422125 17 O 5.399717 4.220358 3.384641 4.057997 1.419720 18 H 5.534585 3.662573 1.763192 3.877868 2.480398 19 H 6.023525 4.956306 3.745211 1.795993 2.536883 16 17 18 19 16 O 0.000000 17 O 2.588628 0.000000 18 H 2.709871 3.668844 0.000000 19 H 2.706332 3.724129 2.283085 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607432 -0.483887 0.749046 2 6 0 0.780486 0.927797 0.414153 3 6 0 2.038584 1.323564 -0.237637 4 6 0 2.987136 0.426659 -0.546327 5 6 0 2.789031 -0.986659 -0.258708 6 6 0 1.661152 -1.412469 0.332363 7 6 0 -0.590033 -0.961091 1.246488 8 6 0 -0.240285 1.818537 0.544259 9 1 0 2.164724 2.383470 -0.458293 10 1 0 3.924600 0.721316 -1.016619 11 1 0 3.587763 -1.675889 -0.530950 12 1 0 1.506744 -2.468452 0.556867 13 1 0 -0.797936 -2.024243 1.340963 14 1 0 -0.220133 2.790175 0.069469 15 16 0 -1.894198 -0.111807 -0.349092 16 8 0 -3.133910 0.235328 0.255102 17 8 0 -1.592091 -0.626210 -1.637395 18 1 0 -1.173579 -0.433573 2.002407 19 1 0 -1.078033 1.708460 1.218160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9837965 0.6784295 0.6225701 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 335.5269759211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999434 -0.031527 -0.009205 0.007231 Ang= -3.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.622204194411E-02 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006497694 0.010845765 -0.001093382 2 6 0.001889891 -0.006591994 -0.000570454 3 6 0.010818299 -0.006054023 0.002365776 4 6 -0.007830311 0.007942212 -0.003161682 5 6 -0.010307949 -0.005700807 -0.002787810 6 6 0.011642133 0.004030902 0.005064931 7 6 -0.013403462 0.002773909 0.012612990 8 6 -0.002670471 0.003216727 0.000460120 9 1 0.000529713 -0.000438685 0.000720827 10 1 -0.000485939 0.000491945 -0.000300197 11 1 -0.000434629 -0.000430771 -0.000697955 12 1 0.001103138 0.000176004 -0.000262048 13 1 -0.002686061 -0.000439147 -0.003447708 14 1 -0.000805110 -0.000481400 0.001683527 15 16 0.003696056 -0.006752342 -0.006812482 16 8 0.000849192 0.001193921 0.000019341 17 8 0.000272547 0.001170435 -0.000489843 18 1 0.000853456 -0.004648172 -0.002821616 19 1 0.000471813 -0.000304481 -0.000482334 ------------------------------------------------------------------- Cartesian Forces: Max 0.013403462 RMS 0.004879690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012189189 RMS 0.002752914 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02881 0.00394 0.01153 0.01276 0.01475 Eigenvalues --- 0.01758 0.02038 0.02573 0.02738 0.03100 Eigenvalues --- 0.03258 0.03332 0.03859 0.04534 0.05613 Eigenvalues --- 0.07200 0.08645 0.09613 0.10388 0.10912 Eigenvalues --- 0.11050 0.11144 0.11375 0.12730 0.15259 Eigenvalues --- 0.15570 0.15808 0.16337 0.17471 0.22952 Eigenvalues --- 0.23235 0.25047 0.25873 0.26316 0.26560 Eigenvalues --- 0.26775 0.27561 0.28178 0.28301 0.29647 Eigenvalues --- 0.32014 0.42591 0.44987 0.47809 0.48963 Eigenvalues --- 0.52689 0.53282 0.53941 0.56129 0.65756 Eigenvalues --- 0.72682 Eigenvectors required to have negative eigenvalues: D11 D10 R14 D9 D14 1 -0.38081 -0.35804 -0.31213 -0.28210 -0.24943 D20 D38 D22 D13 D36 1 0.24304 0.23809 0.23594 -0.22666 0.16120 RFO step: Lambda0=7.313897923D-04 Lambda=-2.98373321D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06622540 RMS(Int)= 0.00166213 Iteration 2 RMS(Cart)= 0.00276837 RMS(Int)= 0.00055261 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00055260 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76117 0.00317 0.00000 0.00536 0.00537 2.76654 R2 2.76844 -0.00274 0.00000 -0.02033 -0.02032 2.74813 R3 2.61104 -0.01219 0.00000 -0.00944 -0.00944 2.60160 R4 2.78006 -0.00239 0.00000 -0.01821 -0.01822 2.76185 R5 2.57191 -0.00354 0.00000 0.00757 0.00757 2.57949 R6 2.53497 0.01194 0.00000 0.02765 0.02764 2.56260 R7 2.05972 0.00038 0.00000 -0.00035 -0.00035 2.05937 R8 2.75112 -0.00124 0.00000 -0.01541 -0.01542 2.73570 R9 2.05871 0.00035 0.00000 0.00011 0.00011 2.05881 R10 2.53730 0.01190 0.00000 0.02835 0.02836 2.56566 R11 2.05896 0.00030 0.00000 -0.00054 -0.00054 2.05842 R12 2.06088 0.00033 0.00000 0.00023 0.00023 2.06110 R13 2.05489 -0.00048 0.00000 -0.00373 -0.00373 2.05116 R14 4.21202 0.00971 0.00000 0.02710 0.02710 4.23912 R15 2.06163 0.00000 0.00000 -0.00238 -0.00238 2.05925 R16 2.04397 0.00008 0.00000 0.00320 0.00320 2.04718 R17 2.04237 0.00006 0.00000 0.00197 0.00197 2.04434 R18 2.68743 0.00060 0.00000 0.00737 0.00737 2.69480 R19 2.68288 0.00058 0.00000 0.00672 0.00672 2.68960 A1 2.05106 0.00272 0.00000 0.00887 0.00874 2.05980 A2 2.11629 -0.00284 0.00000 -0.02848 -0.02849 2.08780 A3 2.10231 0.00014 0.00000 0.01607 0.01598 2.11830 A4 2.05188 0.00017 0.00000 0.00237 0.00229 2.05418 A5 2.11950 0.00024 0.00000 -0.00818 -0.00816 2.11134 A6 2.10329 -0.00028 0.00000 0.00439 0.00440 2.10769 A7 2.12562 -0.00030 0.00000 -0.00433 -0.00442 2.12120 A8 2.03786 -0.00066 0.00000 0.00438 0.00442 2.04228 A9 2.11971 0.00097 0.00000 -0.00004 0.00000 2.11971 A10 2.10296 -0.00038 0.00000 0.00148 0.00138 2.10434 A11 2.12584 0.00087 0.00000 -0.00227 -0.00224 2.12360 A12 2.05438 -0.00049 0.00000 0.00079 0.00082 2.05520 A13 2.10500 -0.00100 0.00000 -0.00143 -0.00149 2.10350 A14 2.05442 -0.00022 0.00000 0.00183 0.00186 2.05628 A15 2.12373 0.00123 0.00000 -0.00038 -0.00035 2.12339 A16 2.12750 -0.00117 0.00000 -0.00590 -0.00594 2.12156 A17 2.04132 -0.00033 0.00000 0.00355 0.00356 2.04488 A18 2.11371 0.00152 0.00000 0.00257 0.00259 2.11630 A19 2.13489 -0.00195 0.00000 -0.02451 -0.02516 2.10973 A20 1.68884 0.00028 0.00000 -0.04704 -0.04811 1.64073 A21 2.14840 0.00015 0.00000 -0.01636 -0.01752 2.13088 A22 1.89955 -0.00160 0.00000 0.00582 0.00467 1.90421 A23 1.88629 0.00303 0.00000 0.07452 0.07434 1.96063 A24 1.56959 -0.00096 0.00000 -0.01962 -0.02036 1.54924 A25 2.13174 -0.00054 0.00000 -0.00816 -0.00873 2.12301 A26 2.18256 0.00075 0.00000 0.00717 0.00661 2.18917 A27 1.96020 -0.00034 0.00000 -0.00677 -0.00735 1.95286 A28 1.87438 -0.00082 0.00000 -0.02066 -0.02280 1.85158 A29 1.96820 -0.00087 0.00000 -0.01565 -0.01773 1.95048 A30 2.29091 0.00021 0.00000 -0.03063 -0.03354 2.25736 D1 -0.06795 0.00048 0.00000 0.02766 0.02773 -0.04022 D2 2.93447 0.00145 0.00000 0.01655 0.01668 2.95115 D3 -3.03435 0.00029 0.00000 0.04864 0.04847 -2.98588 D4 -0.03192 0.00126 0.00000 0.03752 0.03741 0.00549 D5 0.07379 -0.00054 0.00000 -0.00595 -0.00584 0.06794 D6 -3.10620 0.00026 0.00000 0.00041 0.00052 -3.10568 D7 3.04165 -0.00067 0.00000 -0.03143 -0.03165 3.01001 D8 -0.13833 0.00012 0.00000 -0.02508 -0.02529 -0.16362 D9 2.95405 -0.00015 0.00000 -0.09437 -0.09390 2.86015 D10 0.90553 0.00256 0.00000 -0.05407 -0.05419 0.85134 D11 -0.74119 0.00350 0.00000 0.00351 0.00332 -0.73788 D12 -0.00724 -0.00059 0.00000 -0.07190 -0.07152 -0.07877 D13 -2.05576 0.00213 0.00000 -0.03159 -0.03182 -2.08758 D14 2.58070 0.00307 0.00000 0.02599 0.02569 2.60639 D15 0.02613 -0.00026 0.00000 -0.02970 -0.02970 -0.00357 D16 -3.11485 0.00026 0.00000 -0.03220 -0.03219 3.13614 D17 -2.97765 -0.00127 0.00000 -0.01765 -0.01761 -2.99527 D18 0.16455 -0.00074 0.00000 -0.02014 -0.02011 0.14444 D19 -2.85628 -0.00216 0.00000 -0.01496 -0.01493 -2.87121 D20 0.43753 -0.00097 0.00000 0.05331 0.05324 0.49077 D21 0.14209 -0.00112 0.00000 -0.02659 -0.02653 0.11556 D22 -2.84729 0.00007 0.00000 0.04167 0.04164 -2.80565 D23 0.01540 -0.00021 0.00000 0.00771 0.00774 0.02314 D24 -3.12673 0.00003 0.00000 -0.00146 -0.00145 -3.12818 D25 -3.12683 -0.00076 0.00000 0.01032 0.01035 -3.11648 D26 0.01422 -0.00053 0.00000 0.00115 0.00116 0.01538 D27 -0.01248 0.00023 0.00000 0.01606 0.01605 0.00357 D28 3.13869 -0.00014 0.00000 0.01272 0.01267 -3.13183 D29 3.12963 0.00001 0.00000 0.02486 0.02489 -3.12866 D30 -0.00239 -0.00037 0.00000 0.02152 0.02151 0.01912 D31 -0.03363 0.00022 0.00000 -0.01642 -0.01648 -0.05012 D32 -3.13526 -0.00056 0.00000 -0.02305 -0.02311 3.12481 D33 3.09800 0.00061 0.00000 -0.01293 -0.01296 3.08504 D34 -0.00363 -0.00018 0.00000 -0.01956 -0.01959 -0.02322 D35 -2.55447 -0.00206 0.00000 -0.08603 -0.08580 -2.64027 D36 1.08002 0.00002 0.00000 0.02224 0.02121 1.10122 D37 1.50271 0.00066 0.00000 -0.03611 -0.03555 1.46716 D38 -1.14598 0.00274 0.00000 0.07216 0.07146 -1.07453 D39 -0.40167 -0.00202 0.00000 -0.10893 -0.10782 -0.50949 D40 -3.05036 0.00006 0.00000 -0.00066 -0.00082 -3.05118 Item Value Threshold Converged? Maximum Force 0.012189 0.000450 NO RMS Force 0.002753 0.000300 NO Maximum Displacement 0.232376 0.001800 NO RMS Displacement 0.067460 0.001200 NO Predicted change in Energy=-1.197999D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666859 0.673587 0.458389 2 6 0 -0.815249 -0.781900 0.405424 3 6 0 -2.078783 -1.318049 -0.096600 4 6 0 -3.085700 -0.503025 -0.497577 5 6 0 -2.925548 0.935410 -0.465989 6 6 0 -1.762741 1.490501 -0.038124 7 6 0 0.562420 1.222213 0.746845 8 6 0 0.246831 -1.605410 0.644294 9 1 0 -2.175308 -2.402815 -0.136160 10 1 0 -4.033034 -0.900189 -0.860593 11 1 0 -3.766412 1.547686 -0.789369 12 1 0 -1.623553 2.572181 -0.024020 13 1 0 0.767531 2.268215 0.541996 14 1 0 0.225147 -2.654005 0.373073 15 16 0 1.654536 -0.046244 -0.746624 16 8 0 2.978399 -0.201828 -0.239936 17 8 0 1.222808 0.215861 -2.077271 18 1 0 1.207975 0.818569 1.526458 19 1 0 1.094875 -1.368855 1.272941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463990 0.000000 3 C 2.503629 1.461507 0.000000 4 C 2.854660 2.459295 1.356071 0.000000 5 C 2.454527 2.856900 2.435475 1.447668 0.000000 6 C 1.454246 2.501655 2.826881 2.436281 1.357687 7 C 1.376707 2.455811 3.760357 4.223010 3.703936 8 C 2.462360 1.365007 2.457637 3.691191 4.213370 9 H 3.477522 2.184134 1.089770 2.137438 3.437353 10 H 3.943047 3.459903 2.139483 1.089477 2.179830 11 H 3.453720 3.945106 3.397125 2.180350 1.089270 12 H 2.180055 3.476727 3.917447 3.437880 2.137649 13 H 2.146463 3.439047 4.622835 4.858794 4.053546 14 H 3.446131 2.142020 2.704342 4.043075 4.849206 15 S 2.712763 2.822807 3.997210 4.768701 4.692501 16 O 3.813386 3.891624 5.180887 6.077039 6.016727 17 O 3.195297 3.363477 4.144446 4.644940 4.508085 18 H 2.162589 2.812766 4.242904 4.927370 4.590153 19 H 2.817582 2.178457 3.456924 4.621861 4.949476 6 7 8 9 10 6 C 0.000000 7 C 2.468710 0.000000 8 C 3.753497 2.847028 0.000000 9 H 3.916342 4.627708 2.666781 0.000000 10 H 3.397952 5.310992 4.591216 2.496765 0.000000 11 H 2.140639 4.604853 5.301276 4.308683 2.463382 12 H 1.090689 2.682372 4.625716 5.006755 4.308457 13 H 2.709919 1.085428 3.909804 5.562259 5.920428 14 H 4.614944 3.908775 1.083319 2.466698 4.767589 15 S 3.813310 2.243245 2.519381 4.538039 5.752448 16 O 5.038166 2.972976 3.195836 5.604981 7.073409 17 O 3.833579 3.069933 3.417086 4.708775 5.509060 18 H 3.424115 1.089710 2.752760 4.958651 6.010018 19 H 4.249797 2.697020 1.081819 3.707928 5.573783 11 12 13 14 15 11 H 0.000000 12 H 2.495435 0.000000 13 H 4.779994 2.475895 0.000000 14 H 5.910839 5.557732 4.954893 0.000000 15 S 5.650586 4.257249 2.793571 3.177623 0.000000 16 O 6.989647 5.377705 3.405947 3.737559 1.426027 17 O 5.322102 4.227275 3.358571 3.903286 1.423275 18 H 5.535268 3.673783 1.806829 3.788802 2.472695 19 H 6.032532 4.960213 3.724206 1.793822 2.478136 16 17 18 19 16 O 0.000000 17 O 2.575338 0.000000 18 H 2.701067 3.653812 0.000000 19 H 2.682986 3.708316 2.204969 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607020 -0.562800 0.744694 2 6 0 0.704360 0.875867 0.491658 3 6 0 1.911732 1.369450 -0.167607 4 6 0 2.913864 0.531636 -0.531927 5 6 0 2.802752 -0.893231 -0.301384 6 6 0 1.691229 -1.413108 0.279613 7 6 0 -0.580741 -1.096234 1.191903 8 6 0 -0.364388 1.699381 0.698653 9 1 0 1.970245 2.441349 -0.355242 10 1 0 3.820182 0.898699 -1.012357 11 1 0 3.638221 -1.523639 -0.603191 12 1 0 1.588299 -2.486288 0.444818 13 1 0 -0.765869 -2.164538 1.140824 14 1 0 -0.395538 2.703074 0.292191 15 16 0 -1.814991 -0.061763 -0.369712 16 8 0 -3.104480 0.129368 0.208425 17 8 0 -1.469211 -0.487788 -1.682971 18 1 0 -1.182832 -0.607744 1.957625 19 1 0 -1.158299 1.528885 1.413474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9958680 0.7024418 0.6493475 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 337.5361252264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999098 -0.040159 0.005475 -0.012700 Ang= -4.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.514016286093E-02 A.U. after 17 cycles NFock= 16 Conv=0.10D-07 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002381685 -0.002420936 -0.002646302 2 6 -0.002963818 0.001138605 0.001400616 3 6 -0.001327171 0.001937090 -0.002073246 4 6 0.002062251 -0.001809717 0.000831064 5 6 0.002453712 0.001256732 0.001673415 6 6 -0.003757650 -0.000195904 -0.000061573 7 6 -0.001694193 0.002324822 0.004547735 8 6 0.002308996 0.000992474 -0.002113811 9 1 -0.000351773 0.000090881 0.000633392 10 1 0.000046075 -0.000111499 0.000161866 11 1 0.000387933 0.000092524 -0.000733922 12 1 -0.000068389 -0.000287399 -0.000118106 13 1 0.000110685 0.000494061 0.000915444 14 1 -0.000239578 -0.000059325 0.000589151 15 16 0.003661372 -0.002939993 -0.002585117 16 8 0.000314323 0.000126628 -0.000736384 17 8 0.000022512 -0.000211271 -0.000451800 18 1 0.001704077 0.000177037 -0.000980725 19 1 -0.000287678 -0.000594809 0.001748302 ------------------------------------------------------------------- Cartesian Forces: Max 0.004547735 RMS 0.001637377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006168933 RMS 0.001100408 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02426 0.00116 0.01203 0.01346 0.01467 Eigenvalues --- 0.01809 0.02026 0.02590 0.02733 0.03104 Eigenvalues --- 0.03321 0.03641 0.03779 0.04625 0.05636 Eigenvalues --- 0.06975 0.08628 0.09603 0.10387 0.10912 Eigenvalues --- 0.11054 0.11149 0.11389 0.12714 0.15267 Eigenvalues --- 0.15576 0.15805 0.16362 0.17456 0.22861 Eigenvalues --- 0.23405 0.25037 0.25883 0.26313 0.26565 Eigenvalues --- 0.26784 0.27561 0.28178 0.28301 0.29627 Eigenvalues --- 0.31778 0.42674 0.44948 0.48031 0.48958 Eigenvalues --- 0.52698 0.53279 0.53919 0.56231 0.65873 Eigenvalues --- 0.72809 Eigenvectors required to have negative eigenvalues: D11 D10 D20 D22 D9 1 0.36085 0.35647 -0.34289 -0.30547 0.25044 D14 R14 D13 D3 D38 1 0.23510 0.23179 0.23072 -0.18694 -0.17990 RFO step: Lambda0=1.519535457D-05 Lambda=-1.65402612D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09314870 RMS(Int)= 0.00907041 Iteration 2 RMS(Cart)= 0.00957665 RMS(Int)= 0.00090856 Iteration 3 RMS(Cart)= 0.00019826 RMS(Int)= 0.00089294 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00089294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76654 -0.00187 0.00000 0.00492 0.00463 2.77117 R2 2.74813 0.00081 0.00000 0.00637 0.00636 2.75449 R3 2.60160 0.00381 0.00000 -0.01874 -0.01874 2.58286 R4 2.76185 -0.00039 0.00000 -0.00381 -0.00408 2.75777 R5 2.57949 0.00122 0.00000 0.00220 0.00220 2.58169 R6 2.56260 -0.00283 0.00000 -0.00409 -0.00407 2.55853 R7 2.05937 -0.00008 0.00000 0.00034 0.00034 2.05971 R8 2.73570 0.00032 0.00000 0.00135 0.00163 2.73733 R9 2.05881 -0.00005 0.00000 0.00060 0.00060 2.05941 R10 2.56566 -0.00314 0.00000 -0.00557 -0.00530 2.56036 R11 2.05842 -0.00003 0.00000 0.00155 0.00155 2.05997 R12 2.06110 -0.00030 0.00000 -0.00114 -0.00114 2.05997 R13 2.05116 0.00032 0.00000 -0.00617 -0.00617 2.04499 R14 4.23912 0.00617 0.00000 0.15607 0.15607 4.39519 R15 2.05925 0.00024 0.00000 0.00007 0.00007 2.05932 R16 2.04718 -0.00009 0.00000 -0.00052 -0.00052 2.04665 R17 2.04434 0.00066 0.00000 0.00287 0.00287 2.04721 R18 2.69480 0.00002 0.00000 0.00182 0.00182 2.69662 R19 2.68960 0.00038 0.00000 0.00328 0.00328 2.69288 A1 2.05980 -0.00010 0.00000 -0.00492 -0.00748 2.05232 A2 2.08780 0.00034 0.00000 0.01843 0.01801 2.10581 A3 2.11830 -0.00019 0.00000 0.00188 0.00141 2.11971 A4 2.05418 -0.00001 0.00000 0.00526 0.00248 2.05666 A5 2.11134 -0.00114 0.00000 -0.01997 -0.02014 2.09120 A6 2.10769 0.00116 0.00000 0.00331 0.00297 2.11066 A7 2.12120 0.00000 0.00000 -0.00049 -0.00184 2.11936 A8 2.04228 0.00011 0.00000 -0.00113 -0.00052 2.04176 A9 2.11971 -0.00010 0.00000 0.00158 0.00218 2.12189 A10 2.10434 0.00020 0.00000 -0.00065 -0.00144 2.10290 A11 2.12360 -0.00025 0.00000 0.00196 0.00230 2.12590 A12 2.05520 0.00005 0.00000 -0.00143 -0.00108 2.05412 A13 2.10350 0.00015 0.00000 0.00242 0.00182 2.10532 A14 2.05628 0.00008 0.00000 -0.00304 -0.00291 2.05337 A15 2.12339 -0.00023 0.00000 0.00047 0.00060 2.12398 A16 2.12156 -0.00021 0.00000 0.00158 0.00078 2.12234 A17 2.04488 0.00019 0.00000 -0.00510 -0.00471 2.04017 A18 2.11630 0.00004 0.00000 0.00370 0.00408 2.12038 A19 2.10973 -0.00103 0.00000 0.04415 0.04351 2.15324 A20 1.64073 0.00243 0.00000 -0.02814 -0.02735 1.61338 A21 2.13088 0.00143 0.00000 0.04541 0.04368 2.17456 A22 1.90421 -0.00073 0.00000 0.03015 0.03013 1.93434 A23 1.96063 -0.00046 0.00000 -0.06535 -0.06547 1.89516 A24 1.54924 -0.00151 0.00000 -0.05629 -0.05476 1.49447 A25 2.12301 -0.00016 0.00000 -0.00825 -0.00855 2.11447 A26 2.18917 -0.00001 0.00000 -0.01244 -0.01273 2.17643 A27 1.95286 -0.00016 0.00000 0.01302 0.01272 1.96557 A28 1.85158 0.00095 0.00000 -0.07043 -0.07318 1.77840 A29 1.95048 0.00022 0.00000 -0.00983 -0.01237 1.93811 A30 2.25736 -0.00087 0.00000 -0.00802 -0.01232 2.24504 D1 -0.04022 0.00063 0.00000 0.14530 0.14512 0.10490 D2 2.95115 0.00081 0.00000 0.06049 0.06083 3.01198 D3 -2.98588 0.00035 0.00000 0.05894 0.05861 -2.92727 D4 0.00549 0.00053 0.00000 -0.02587 -0.02568 -0.02019 D5 0.06794 -0.00063 0.00000 -0.08149 -0.08110 -0.01316 D6 -3.10568 -0.00014 0.00000 -0.07516 -0.07478 3.10273 D7 3.01001 -0.00028 0.00000 0.00838 0.00808 3.01809 D8 -0.16362 0.00021 0.00000 0.01472 0.01441 -0.14921 D9 2.86015 0.00103 0.00000 0.03018 0.03027 2.89042 D10 0.85134 0.00060 0.00000 -0.00284 -0.00324 0.84810 D11 -0.73788 0.00074 0.00000 0.07773 0.07854 -0.65933 D12 -0.07877 0.00073 0.00000 -0.05846 -0.05871 -0.13747 D13 -2.08758 0.00030 0.00000 -0.09148 -0.09221 -2.17980 D14 2.60639 0.00044 0.00000 -0.01091 -0.01043 2.59596 D15 -0.00357 -0.00031 0.00000 -0.12129 -0.12155 -0.12511 D16 3.13614 0.00017 0.00000 -0.13975 -0.14004 2.99610 D17 -2.99527 -0.00028 0.00000 -0.03456 -0.03419 -3.02945 D18 0.14444 0.00020 0.00000 -0.05303 -0.05268 0.09176 D19 -2.87121 -0.00058 0.00000 0.09725 0.09716 -2.77405 D20 0.49077 0.00140 0.00000 0.14168 0.14152 0.63230 D21 0.11556 -0.00050 0.00000 0.00993 0.01008 0.12564 D22 -2.80565 0.00148 0.00000 0.05435 0.05445 -2.75120 D23 0.02314 -0.00003 0.00000 0.02657 0.02656 0.04970 D24 -3.12818 0.00013 0.00000 0.01126 0.01123 -3.11695 D25 -3.11648 -0.00053 0.00000 0.04586 0.04590 -3.07057 D26 0.01538 -0.00038 0.00000 0.03055 0.03058 0.04596 D27 0.00357 0.00007 0.00000 0.04456 0.04457 0.04815 D28 -3.13183 -0.00027 0.00000 0.07213 0.07216 -3.05967 D29 -3.12866 -0.00008 0.00000 0.05927 0.05927 -3.06939 D30 0.01912 -0.00042 0.00000 0.08684 0.08685 0.10597 D31 -0.05012 0.00029 0.00000 -0.01511 -0.01503 -0.06515 D32 3.12481 -0.00023 0.00000 -0.02154 -0.02148 3.10333 D33 3.08504 0.00064 0.00000 -0.04377 -0.04375 3.04129 D34 -0.02322 0.00013 0.00000 -0.05021 -0.05021 -0.07342 D35 -2.64027 -0.00083 0.00000 -0.21606 -0.21553 -2.85580 D36 1.10122 -0.00080 0.00000 -0.11351 -0.11514 0.98609 D37 1.46716 -0.00059 0.00000 -0.26151 -0.26069 1.20648 D38 -1.07453 -0.00057 0.00000 -0.15896 -0.16030 -1.23482 D39 -0.50949 0.00054 0.00000 -0.17495 -0.17306 -0.68255 D40 -3.05118 0.00057 0.00000 -0.07240 -0.07267 -3.12385 Item Value Threshold Converged? Maximum Force 0.006169 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.491878 0.001800 NO RMS Displacement 0.095543 0.001200 NO Predicted change in Energy=-1.168512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656711 0.682871 0.442974 2 6 0 -0.831606 -0.773046 0.429913 3 6 0 -2.058441 -1.306843 -0.152874 4 6 0 -3.070343 -0.493006 -0.536042 5 6 0 -2.935772 0.945558 -0.432761 6 6 0 -1.776857 1.501382 -0.004180 7 6 0 0.557495 1.236251 0.738928 8 6 0 0.233276 -1.587536 0.692704 9 1 0 -2.114552 -2.387501 -0.283351 10 1 0 -3.998105 -0.886393 -0.950957 11 1 0 -3.805776 1.554060 -0.679968 12 1 0 -1.648141 2.582707 0.045420 13 1 0 0.801962 2.272794 0.546869 14 1 0 0.240014 -2.621947 0.371880 15 16 0 1.669815 -0.164913 -0.747341 16 8 0 3.024949 -0.029278 -0.321296 17 8 0 1.134394 -0.044430 -2.062432 18 1 0 1.247118 0.850019 1.489124 19 1 0 1.014616 -1.368846 1.410549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466442 0.000000 3 C 2.505762 1.459350 0.000000 4 C 2.857758 2.454269 1.353918 0.000000 5 C 2.455613 2.850496 2.433384 1.448532 0.000000 6 C 1.457613 2.500992 2.826221 2.435892 1.354882 7 C 1.366790 2.462188 3.755764 4.216289 3.695981 8 C 2.451365 1.366172 2.458812 3.690760 4.210239 9 H 3.475634 2.182008 1.089951 2.136937 3.435988 10 H 3.945954 3.456352 2.139162 1.089794 2.180166 11 H 3.454936 3.936108 3.393490 2.179922 1.090088 12 H 2.179532 3.475003 3.916155 3.438135 2.137032 13 H 2.160179 3.458231 4.635229 4.880276 4.085570 14 H 3.425053 2.137796 2.699585 4.039204 4.843569 15 S 2.747419 2.830700 3.944273 4.756195 4.748005 16 O 3.826994 3.998815 5.244177 6.116677 6.040938 17 O 3.164503 3.256965 3.928650 4.495653 4.494681 18 H 2.178745 2.842070 4.274919 4.954339 4.604274 19 H 2.817637 2.173744 3.448451 4.609035 4.935568 6 7 8 9 10 6 C 0.000000 7 C 2.464083 0.000000 8 C 3.750693 2.842715 0.000000 9 H 3.913487 4.616976 2.665506 0.000000 10 H 3.395851 5.302342 4.593236 2.499359 0.000000 11 H 2.139153 4.599175 5.297905 4.307371 2.462974 12 H 1.090088 2.675580 4.620567 5.002859 4.306943 13 H 2.747551 1.082160 3.904718 5.560006 5.938400 14 H 4.605544 3.888600 1.083042 2.455254 4.766938 15 S 3.899792 2.325837 2.482183 4.413232 5.717282 16 O 5.049834 2.968833 3.354072 5.654832 7.103127 17 O 3.886041 3.133780 3.283895 4.383008 5.318536 18 H 3.434916 1.089746 2.757505 4.992397 6.039990 19 H 4.246409 2.728839 1.083337 3.701169 5.562090 11 12 13 14 15 11 H 0.000000 12 H 2.497937 0.000000 13 H 4.822132 2.520020 0.000000 14 H 5.908793 5.546182 4.930000 0.000000 15 S 5.739469 4.380265 2.893193 3.055160 0.000000 16 O 7.020998 5.366071 3.315859 3.867595 1.426989 17 O 5.373235 4.368912 3.505494 3.656417 1.425011 18 H 5.543678 3.670015 1.763603 3.783787 2.492095 19 H 6.012472 4.956675 3.748694 1.802528 2.556410 16 17 18 19 16 O 0.000000 17 O 2.570211 0.000000 18 H 2.685418 3.664191 0.000000 19 H 2.972401 3.718874 2.232396 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605711 -0.690559 0.641137 2 6 0 0.712573 0.771984 0.642537 3 6 0 1.869083 1.371403 -0.015403 4 6 0 2.887193 0.611741 -0.483867 5 6 0 2.826150 -0.832944 -0.397811 6 6 0 1.727327 -1.448854 0.101138 7 6 0 -0.557771 -1.304617 1.011758 8 6 0 -0.366939 1.531634 0.994693 9 1 0 1.866350 2.455349 -0.129628 10 1 0 3.764082 1.054376 -0.955872 11 1 0 3.703188 -1.396220 -0.716896 12 1 0 1.651981 -2.535647 0.139809 13 1 0 -0.767726 -2.348457 0.818397 14 1 0 -0.443753 2.569318 0.694208 15 16 0 -1.836032 0.065174 -0.366369 16 8 0 -3.149734 -0.140210 0.151611 17 8 0 -1.390789 -0.010231 -1.717935 18 1 0 -1.209068 -0.962483 1.815688 19 1 0 -1.084311 1.265771 1.761708 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0022483 0.6979445 0.6500487 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 337.3954150849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996110 -0.088003 0.001722 -0.004115 Ang= -10.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.598052894537E-02 A.U. after 18 cycles NFock= 17 Conv=0.65D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006206245 -0.000350435 0.005496051 2 6 0.005408973 0.001433059 -0.005755493 3 6 -0.001190130 0.000553131 -0.002237386 4 6 0.000729866 -0.001725121 -0.000761252 5 6 -0.000155196 0.001632763 0.003864867 6 6 -0.001433472 0.000623352 -0.002755032 7 6 0.003653411 0.002797215 0.006929188 8 6 -0.000093375 -0.002062206 0.001360564 9 1 -0.001146255 -0.000200278 0.001968197 10 1 0.000123357 -0.000095871 0.000358352 11 1 0.000959975 0.000201049 -0.002117762 12 1 -0.000279636 0.000071947 0.000131933 13 1 -0.002967979 0.001755288 -0.001892027 14 1 -0.000514658 -0.001264302 0.002291487 15 16 0.003123590 0.002365076 -0.002921895 16 8 -0.000949726 -0.002638838 -0.000142445 17 8 0.000471518 -0.001082077 -0.000162479 18 1 -0.000265040 -0.002963098 -0.002106261 19 1 0.000731023 0.000949344 -0.001548609 ------------------------------------------------------------------- Cartesian Forces: Max 0.006929188 RMS 0.002409355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004143965 RMS 0.001322354 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02409 0.00882 0.01216 0.01362 0.01479 Eigenvalues --- 0.01801 0.02070 0.02651 0.02746 0.03103 Eigenvalues --- 0.03315 0.03636 0.03733 0.04759 0.05773 Eigenvalues --- 0.06842 0.08587 0.09643 0.10384 0.10908 Eigenvalues --- 0.11060 0.11151 0.11397 0.12731 0.15233 Eigenvalues --- 0.15549 0.15809 0.16317 0.17389 0.22628 Eigenvalues --- 0.23437 0.25026 0.25873 0.26313 0.26567 Eigenvalues --- 0.26789 0.27561 0.28181 0.28314 0.29507 Eigenvalues --- 0.31507 0.42583 0.44530 0.47969 0.48946 Eigenvalues --- 0.52673 0.53270 0.53874 0.56170 0.65751 Eigenvalues --- 0.72808 Eigenvectors required to have negative eigenvalues: D11 D10 D20 D22 R14 1 -0.37830 -0.35436 0.31255 0.29363 -0.26290 D9 D14 D38 D13 D3 1 -0.25655 -0.22954 0.21049 -0.20560 0.17624 RFO step: Lambda0=2.478516912D-04 Lambda=-2.47518373D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04336600 RMS(Int)= 0.00200604 Iteration 2 RMS(Cart)= 0.00213007 RMS(Int)= 0.00031910 Iteration 3 RMS(Cart)= 0.00000391 RMS(Int)= 0.00031909 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77117 0.00053 0.00000 -0.00961 -0.00964 2.76154 R2 2.75449 0.00147 0.00000 -0.00375 -0.00370 2.75079 R3 2.58286 0.00275 0.00000 0.02359 0.02359 2.60645 R4 2.75777 0.00154 0.00000 0.00214 0.00206 2.75984 R5 2.58169 0.00192 0.00000 0.00663 0.00663 2.58832 R6 2.55853 -0.00063 0.00000 -0.00110 -0.00115 2.55739 R7 2.05971 0.00002 0.00000 -0.00039 -0.00039 2.05932 R8 2.73733 0.00150 0.00000 0.00103 0.00106 2.73839 R9 2.05941 -0.00021 0.00000 -0.00050 -0.00050 2.05891 R10 2.56036 -0.00150 0.00000 -0.00157 -0.00150 2.55886 R11 2.05997 -0.00017 0.00000 -0.00113 -0.00113 2.05884 R12 2.05997 0.00004 0.00000 -0.00037 -0.00037 2.05959 R13 2.04499 0.00135 0.00000 0.00503 0.00503 2.05002 R14 4.39519 0.00414 0.00000 -0.07774 -0.07774 4.31745 R15 2.05932 -0.00057 0.00000 -0.00230 -0.00230 2.05702 R16 2.04665 0.00053 0.00000 0.00106 0.00106 2.04771 R17 2.04721 -0.00031 0.00000 -0.00072 -0.00072 2.04649 R18 2.69662 -0.00120 0.00000 -0.00238 -0.00238 2.69424 R19 2.69288 -0.00012 0.00000 -0.00166 -0.00166 2.69122 A1 2.05232 0.00119 0.00000 0.01273 0.01182 2.06414 A2 2.10581 -0.00191 0.00000 -0.02431 -0.02480 2.08101 A3 2.11971 0.00067 0.00000 0.00491 0.00421 2.12392 A4 2.05666 -0.00132 0.00000 -0.00291 -0.00363 2.05303 A5 2.09120 0.00199 0.00000 0.00674 0.00643 2.09763 A6 2.11066 -0.00020 0.00000 0.00719 0.00697 2.11764 A7 2.11936 0.00029 0.00000 0.00063 0.00022 2.11957 A8 2.04176 0.00011 0.00000 0.00260 0.00266 2.04441 A9 2.12189 -0.00039 0.00000 -0.00276 -0.00270 2.11919 A10 2.10290 0.00049 0.00000 0.00310 0.00291 2.10581 A11 2.12590 -0.00044 0.00000 -0.00386 -0.00377 2.12214 A12 2.05412 -0.00004 0.00000 0.00087 0.00096 2.05508 A13 2.10532 -0.00001 0.00000 -0.00049 -0.00074 2.10459 A14 2.05337 0.00023 0.00000 0.00280 0.00266 2.05603 A15 2.12398 -0.00020 0.00000 -0.00128 -0.00142 2.12257 A16 2.12234 -0.00049 0.00000 -0.00535 -0.00538 2.11696 A17 2.04017 0.00049 0.00000 0.00577 0.00578 2.04595 A18 2.12038 0.00001 0.00000 -0.00042 -0.00040 2.11998 A19 2.15324 -0.00152 0.00000 -0.03802 -0.03817 2.11506 A20 1.61338 0.00122 0.00000 0.01134 0.01142 1.62481 A21 2.17456 -0.00088 0.00000 -0.02131 -0.02158 2.15299 A22 1.93434 -0.00045 0.00000 -0.00843 -0.00855 1.92579 A23 1.89516 0.00252 0.00000 0.05155 0.05150 1.94666 A24 1.49447 -0.00126 0.00000 0.01895 0.01924 1.51371 A25 2.11447 0.00090 0.00000 0.00398 0.00381 2.11828 A26 2.17643 -0.00064 0.00000 0.00739 0.00723 2.18366 A27 1.96557 -0.00036 0.00000 -0.01916 -0.01933 1.94624 A28 1.77840 0.00325 0.00000 0.04869 0.04774 1.82614 A29 1.93811 0.00221 0.00000 0.01064 0.00973 1.94784 A30 2.24504 -0.00126 0.00000 -0.00182 -0.00319 2.24185 D1 0.10490 -0.00130 0.00000 -0.07711 -0.07724 0.02767 D2 3.01198 0.00085 0.00000 -0.02468 -0.02484 2.98714 D3 -2.92727 -0.00081 0.00000 -0.00969 -0.01002 -2.93729 D4 -0.02019 0.00134 0.00000 0.04274 0.04238 0.02219 D5 -0.01316 0.00049 0.00000 0.04351 0.04376 0.03060 D6 3.10273 0.00062 0.00000 0.04335 0.04372 -3.13674 D7 3.01809 -0.00017 0.00000 -0.02641 -0.02710 2.99098 D8 -0.14921 -0.00003 0.00000 -0.02657 -0.02715 -0.17636 D9 2.89042 0.00056 0.00000 -0.03693 -0.03668 2.85375 D10 0.84810 0.00078 0.00000 -0.02037 -0.02031 0.82779 D11 -0.65933 0.00147 0.00000 -0.05121 -0.05085 -0.71018 D12 -0.13747 0.00104 0.00000 0.03273 0.03254 -0.10494 D13 -2.17980 0.00126 0.00000 0.04929 0.04890 -2.13089 D14 2.59596 0.00195 0.00000 0.01845 0.01836 2.61432 D15 -0.12511 0.00143 0.00000 0.06659 0.06632 -0.05880 D16 2.99610 0.00212 0.00000 0.09208 0.09196 3.08806 D17 -3.02945 -0.00105 0.00000 0.01363 0.01339 -3.01607 D18 0.09176 -0.00036 0.00000 0.03912 0.03903 0.13079 D19 -2.77405 -0.00323 0.00000 -0.09217 -0.09226 -2.86631 D20 0.63230 -0.00270 0.00000 -0.05142 -0.05155 0.58074 D21 0.12564 -0.00115 0.00000 -0.03946 -0.03934 0.08630 D22 -2.75120 -0.00062 0.00000 0.00128 0.00137 -2.74983 D23 0.04970 -0.00062 0.00000 -0.01753 -0.01759 0.03211 D24 -3.11695 -0.00024 0.00000 -0.01216 -0.01215 -3.12910 D25 -3.07057 -0.00134 0.00000 -0.04426 -0.04440 -3.11498 D26 0.04596 -0.00096 0.00000 -0.03889 -0.03895 0.00700 D27 0.04815 -0.00014 0.00000 -0.01960 -0.01949 0.02865 D28 -3.05967 -0.00093 0.00000 -0.05363 -0.05362 -3.11329 D29 -3.06939 -0.00049 0.00000 -0.02469 -0.02467 -3.09406 D30 0.10597 -0.00128 0.00000 -0.05872 -0.05879 0.04718 D31 -0.06515 0.00021 0.00000 0.00534 0.00535 -0.05979 D32 3.10333 0.00006 0.00000 0.00542 0.00531 3.10864 D33 3.04129 0.00104 0.00000 0.04085 0.04088 3.08216 D34 -0.07342 0.00090 0.00000 0.04093 0.04083 -0.03259 D35 -2.85580 0.00202 0.00000 0.09985 0.10009 -2.75571 D36 0.98609 -0.00079 0.00000 0.05269 0.05229 1.03838 D37 1.20648 0.00326 0.00000 0.13967 0.13995 1.34643 D38 -1.23482 0.00045 0.00000 0.09251 0.09216 -1.14267 D39 -0.68255 0.00106 0.00000 0.07774 0.07817 -0.60439 D40 -3.12385 -0.00175 0.00000 0.03058 0.03037 -3.09348 Item Value Threshold Converged? Maximum Force 0.004144 0.000450 NO RMS Force 0.001322 0.000300 NO Maximum Displacement 0.215989 0.001800 NO RMS Displacement 0.043517 0.001200 NO Predicted change in Energy=-1.257656D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672031 0.682644 0.464657 2 6 0 -0.816965 -0.770565 0.412696 3 6 0 -2.056649 -1.308194 -0.141405 4 6 0 -3.066881 -0.495887 -0.530046 5 6 0 -2.931794 0.944312 -0.443696 6 6 0 -1.779595 1.503062 -0.003478 7 6 0 0.563171 1.226645 0.748789 8 6 0 0.258027 -1.579494 0.669706 9 1 0 -2.135350 -2.391964 -0.223830 10 1 0 -3.997204 -0.894856 -0.933032 11 1 0 -3.783760 1.553508 -0.743732 12 1 0 -1.651530 2.584586 0.038547 13 1 0 0.778973 2.269304 0.541103 14 1 0 0.252489 -2.628365 0.397625 15 16 0 1.639116 -0.120832 -0.750041 16 8 0 2.993768 -0.143575 -0.306067 17 8 0 1.143538 0.065068 -2.072159 18 1 0 1.236713 0.821515 1.501851 19 1 0 1.053299 -1.355009 1.369668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461343 0.000000 3 C 2.499583 1.460442 0.000000 4 C 2.848450 2.454859 1.353312 0.000000 5 C 2.449511 2.854245 2.435374 1.449095 0.000000 6 C 1.455655 2.503845 2.828241 2.435195 1.354089 7 C 1.379273 2.450833 3.752508 4.216611 3.703582 8 C 2.454449 1.369682 2.467637 3.697110 4.217135 9 H 3.473979 2.184546 1.089745 2.134625 3.437063 10 H 3.936854 3.455482 2.136183 1.089531 2.181075 11 H 3.449849 3.942146 3.396329 2.181650 1.089489 12 H 2.181369 3.477574 3.917938 3.437415 2.135915 13 H 2.151453 3.435740 4.615741 4.856359 4.061431 14 H 3.438316 2.143684 2.713950 4.052932 4.859168 15 S 2.731752 2.794001 3.929243 4.726042 4.703361 16 O 3.835979 3.928285 5.185573 6.075010 6.026170 17 O 3.180114 3.273585 3.981816 4.518895 4.475857 18 H 2.176778 2.817547 4.252316 4.938124 4.601814 19 H 2.819192 2.180655 3.457935 4.617671 4.945315 6 7 8 9 10 6 C 0.000000 7 C 2.476058 0.000000 8 C 3.755960 2.823788 0.000000 9 H 3.917441 4.617611 2.680815 0.000000 10 H 3.395862 5.303425 4.598315 2.492147 0.000000 11 H 2.137100 4.607631 5.305615 4.307470 2.464931 12 H 1.089890 2.693204 4.624319 5.006892 4.307281 13 H 2.725796 1.084824 3.886022 5.550299 5.915814 14 H 4.621574 3.883419 1.083601 2.478683 4.778661 15 S 3.857716 2.284697 2.459834 4.436388 5.692162 16 O 5.058455 2.982955 3.240104 5.600881 7.059122 17 O 3.859012 3.105452 3.317610 4.494934 5.352224 18 H 3.439279 1.088527 2.723075 4.967417 6.022332 19 H 4.251987 2.700121 1.082958 3.712411 5.569718 11 12 13 14 15 11 H 0.000000 12 H 2.494291 0.000000 13 H 4.793922 2.501861 0.000000 14 H 5.923012 5.561392 4.927975 0.000000 15 S 5.675477 4.332379 2.849500 3.086680 0.000000 16 O 7.000466 5.398186 3.383046 3.766162 1.425732 17 O 5.315867 4.314563 3.438124 3.761434 1.424132 18 H 5.548298 3.686682 1.796847 3.753623 2.474058 19 H 6.026863 4.960685 3.727925 1.790978 2.521813 16 17 18 19 16 O 0.000000 17 O 2.566313 0.000000 18 H 2.699483 3.654373 0.000000 19 H 2.835680 3.724371 2.188235 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618744 -0.645053 0.698217 2 6 0 0.688340 0.810280 0.585592 3 6 0 1.858285 1.383333 -0.074507 4 6 0 2.877329 0.604542 -0.506348 5 6 0 2.819319 -0.836037 -0.360602 6 6 0 1.729585 -1.430453 0.180420 7 6 0 -0.565360 -1.234540 1.089106 8 6 0 -0.404295 1.577681 0.890995 9 1 0 1.877845 2.465661 -0.199922 10 1 0 3.756437 1.030594 -0.988765 11 1 0 3.676947 -1.416048 -0.699791 12 1 0 1.657898 -2.514366 0.269035 13 1 0 -0.743881 -2.293239 0.933765 14 1 0 -0.469225 2.614558 0.582998 15 16 0 -1.808482 0.003526 -0.374342 16 8 0 -3.128138 -0.019691 0.164805 17 8 0 -1.398359 -0.209405 -1.721417 18 1 0 -1.203448 -0.832700 1.874129 19 1 0 -1.136559 1.343374 1.653679 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0034058 0.7038210 0.6559243 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 337.8429041366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999451 0.033073 0.000852 -0.001696 Ang= 3.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467642118673E-02 A.U. after 18 cycles NFock= 17 Conv=0.44D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001376618 -0.000083345 0.000670826 2 6 -0.000991967 0.000991379 -0.000855632 3 6 0.001686618 -0.000446107 0.000490228 4 6 -0.000675877 0.001095071 -0.000692011 5 6 -0.001258995 -0.000957296 -0.000083202 6 6 0.001109201 0.000147454 0.000931931 7 6 -0.002530769 0.000880462 0.001036234 8 6 0.000599245 -0.000694521 -0.001021887 9 1 -0.000124547 -0.000111711 0.000651815 10 1 -0.000253716 0.000081896 0.000374541 11 1 0.000170683 -0.000041345 -0.000823791 12 1 0.000048360 0.000038399 0.000188525 13 1 -0.000599700 0.000332847 0.000471659 14 1 -0.000120428 -0.000041956 -0.000203125 15 16 0.000721496 0.000516260 0.000608301 16 8 0.000616275 -0.001507282 -0.000038641 17 8 -0.000167567 -0.000847755 -0.000878897 18 1 0.000233335 -0.000262909 -0.000753720 19 1 0.000161737 0.000910457 -0.000073156 ------------------------------------------------------------------- Cartesian Forces: Max 0.002530769 RMS 0.000775541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002183801 RMS 0.000790223 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02948 0.00811 0.01258 0.01360 0.01549 Eigenvalues --- 0.01814 0.02050 0.02712 0.02850 0.03104 Eigenvalues --- 0.03325 0.03604 0.04023 0.04569 0.05613 Eigenvalues --- 0.06906 0.08573 0.09662 0.10388 0.10911 Eigenvalues --- 0.11067 0.11151 0.11392 0.12782 0.15262 Eigenvalues --- 0.15574 0.15815 0.16388 0.17430 0.22701 Eigenvalues --- 0.23399 0.25015 0.25919 0.26311 0.26564 Eigenvalues --- 0.26800 0.27561 0.28179 0.28314 0.29635 Eigenvalues --- 0.31611 0.42622 0.44861 0.48093 0.48954 Eigenvalues --- 0.52708 0.53281 0.53900 0.56216 0.65933 Eigenvalues --- 0.72833 Eigenvectors required to have negative eigenvalues: D10 D11 D20 D22 D9 1 0.38581 0.35977 -0.31282 -0.29350 0.25671 R14 D13 D14 D38 D3 1 0.24380 0.23554 0.20950 -0.19359 -0.17184 RFO step: Lambda0=4.451234130D-05 Lambda=-4.37777144D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02631566 RMS(Int)= 0.00049719 Iteration 2 RMS(Cart)= 0.00058392 RMS(Int)= 0.00011317 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00011317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76154 -0.00135 0.00000 0.00297 0.00296 2.76450 R2 2.75079 -0.00034 0.00000 0.00113 0.00113 2.75192 R3 2.60645 -0.00181 0.00000 -0.00876 -0.00876 2.59769 R4 2.75984 -0.00092 0.00000 -0.00061 -0.00063 2.75921 R5 2.58832 0.00016 0.00000 -0.00633 -0.00633 2.58199 R6 2.55739 0.00123 0.00000 0.00209 0.00209 2.55948 R7 2.05932 0.00007 0.00000 0.00017 0.00017 2.05949 R8 2.73839 -0.00042 0.00000 -0.00142 -0.00141 2.73699 R9 2.05891 0.00005 0.00000 -0.00005 -0.00005 2.05886 R10 2.55886 0.00147 0.00000 0.00277 0.00278 2.56164 R11 2.05884 0.00007 0.00000 0.00004 0.00004 2.05887 R12 2.05959 0.00005 0.00000 0.00065 0.00065 2.06025 R13 2.05002 0.00011 0.00000 -0.00217 -0.00217 2.04785 R14 4.31745 0.00184 0.00000 0.00195 0.00195 4.31940 R15 2.05702 -0.00028 0.00000 0.00099 0.00099 2.05801 R16 2.04771 0.00009 0.00000 -0.00078 -0.00078 2.04693 R17 2.04649 0.00026 0.00000 0.00054 0.00054 2.04704 R18 2.69424 0.00060 0.00000 -0.00107 -0.00107 2.69317 R19 2.69122 0.00076 0.00000 -0.00135 -0.00135 2.68987 A1 2.06414 -0.00001 0.00000 -0.00660 -0.00671 2.05743 A2 2.08101 -0.00121 0.00000 0.00878 0.00881 2.08981 A3 2.12392 0.00121 0.00000 -0.00388 -0.00383 2.12009 A4 2.05303 0.00083 0.00000 0.00460 0.00447 2.05750 A5 2.09763 -0.00125 0.00000 0.00290 0.00296 2.10059 A6 2.11764 0.00039 0.00000 -0.00634 -0.00630 2.11133 A7 2.11957 -0.00024 0.00000 0.00065 0.00054 2.12011 A8 2.04441 -0.00003 0.00000 -0.00178 -0.00173 2.04268 A9 2.11919 0.00028 0.00000 0.00111 0.00115 2.12034 A10 2.10581 -0.00026 0.00000 -0.00156 -0.00164 2.10416 A11 2.12214 0.00025 0.00000 0.00177 0.00181 2.12394 A12 2.05508 0.00001 0.00000 -0.00011 -0.00008 2.05500 A13 2.10459 -0.00015 0.00000 0.00018 0.00011 2.10470 A14 2.05603 -0.00005 0.00000 -0.00061 -0.00059 2.05544 A15 2.12257 0.00020 0.00000 0.00044 0.00046 2.12303 A16 2.11696 -0.00013 0.00000 0.00452 0.00445 2.12141 A17 2.04595 -0.00004 0.00000 -0.00215 -0.00211 2.04384 A18 2.11998 0.00017 0.00000 -0.00232 -0.00229 2.11769 A19 2.11506 0.00007 0.00000 0.00655 0.00654 2.12161 A20 1.62481 -0.00111 0.00000 -0.00024 -0.00026 1.62455 A21 2.15299 -0.00010 0.00000 -0.01064 -0.01065 2.14234 A22 1.92579 0.00212 0.00000 0.00168 0.00167 1.92746 A23 1.94666 0.00014 0.00000 0.00590 0.00590 1.95256 A24 1.51371 -0.00121 0.00000 -0.00876 -0.00879 1.50492 A25 2.11828 0.00025 0.00000 0.00521 0.00506 2.12334 A26 2.18366 -0.00082 0.00000 -0.00283 -0.00298 2.18068 A27 1.94624 0.00064 0.00000 0.00568 0.00552 1.95177 A28 1.82614 0.00218 0.00000 0.01898 0.01851 1.84464 A29 1.94784 0.00136 0.00000 0.00829 0.00784 1.95568 A30 2.24185 -0.00108 0.00000 0.01301 0.01236 2.25422 D1 0.02767 -0.00061 0.00000 -0.03106 -0.03105 -0.00338 D2 2.98714 -0.00076 0.00000 -0.02478 -0.02473 2.96241 D3 -2.93729 -0.00061 0.00000 -0.02017 -0.02015 -2.95744 D4 0.02219 -0.00075 0.00000 -0.01389 -0.01384 0.00835 D5 0.03060 0.00027 0.00000 0.00852 0.00849 0.03909 D6 -3.13674 0.00028 0.00000 0.01066 0.01063 -3.12612 D7 2.99098 0.00000 0.00000 -0.00132 -0.00126 2.98972 D8 -0.17636 0.00001 0.00000 0.00082 0.00087 -0.17548 D9 2.85375 -0.00027 0.00000 0.01291 0.01290 2.86665 D10 0.82779 -0.00211 0.00000 0.00868 0.00868 0.83647 D11 -0.71018 0.00007 0.00000 0.01968 0.01965 -0.69053 D12 -0.10494 -0.00013 0.00000 0.02441 0.02443 -0.08051 D13 -2.13089 -0.00196 0.00000 0.02018 0.02021 -2.11068 D14 2.61432 0.00022 0.00000 0.03118 0.03118 2.64549 D15 -0.05880 0.00049 0.00000 0.02913 0.02918 -0.02962 D16 3.08806 0.00045 0.00000 0.03457 0.03461 3.12267 D17 -3.01607 0.00082 0.00000 0.02174 0.02180 -2.99427 D18 0.13079 0.00078 0.00000 0.02719 0.02723 0.15802 D19 -2.86631 0.00009 0.00000 0.01587 0.01589 -2.85042 D20 0.58074 -0.00033 0.00000 -0.01949 -0.01950 0.56125 D21 0.08630 -0.00002 0.00000 0.02358 0.02359 0.10989 D22 -2.74983 -0.00044 0.00000 -0.01178 -0.01180 -2.76163 D23 0.03211 -0.00001 0.00000 -0.00389 -0.00385 0.02826 D24 -3.12910 -0.00003 0.00000 0.00229 0.00232 -3.12678 D25 -3.11498 0.00002 0.00000 -0.00958 -0.00953 -3.12450 D26 0.00700 0.00001 0.00000 -0.00339 -0.00336 0.00364 D27 0.02865 -0.00040 0.00000 -0.02052 -0.02051 0.00814 D28 -3.11329 -0.00045 0.00000 -0.02670 -0.02670 -3.13999 D29 -3.09406 -0.00039 0.00000 -0.02650 -0.02646 -3.12052 D30 0.04718 -0.00044 0.00000 -0.03267 -0.03265 0.01453 D31 -0.05979 0.00026 0.00000 0.01753 0.01752 -0.04227 D32 3.10864 0.00025 0.00000 0.01529 0.01529 3.12392 D33 3.08216 0.00030 0.00000 0.02394 0.02395 3.10611 D34 -0.03259 0.00030 0.00000 0.02170 0.02172 -0.01087 D35 -2.75571 0.00127 0.00000 0.05944 0.05958 -2.69613 D36 1.03838 -0.00063 0.00000 0.01407 0.01393 1.05231 D37 1.34643 0.00105 0.00000 0.05172 0.05185 1.39828 D38 -1.14267 -0.00085 0.00000 0.00635 0.00620 -1.13646 D39 -0.60439 0.00118 0.00000 0.04855 0.04870 -0.55568 D40 -3.09348 -0.00073 0.00000 0.00318 0.00305 -3.09043 Item Value Threshold Converged? Maximum Force 0.002184 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 0.097347 0.001800 NO RMS Displacement 0.026326 0.001200 NO Predicted change in Energy=-2.015833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669849 0.682943 0.471921 2 6 0 -0.816687 -0.771450 0.414652 3 6 0 -2.063866 -1.311424 -0.119100 4 6 0 -3.072159 -0.500030 -0.518387 5 6 0 -2.926394 0.939728 -0.458644 6 6 0 -1.775330 1.498580 -0.011110 7 6 0 0.556536 1.233679 0.758806 8 6 0 0.255589 -1.583666 0.654223 9 1 0 -2.151312 -2.396443 -0.172316 10 1 0 -4.009458 -0.899313 -0.904472 11 1 0 -3.766607 1.549160 -0.789798 12 1 0 -1.646485 2.580618 0.023627 13 1 0 0.767718 2.279097 0.566816 14 1 0 0.253711 -2.627673 0.365524 15 16 0 1.642996 -0.090944 -0.754316 16 8 0 2.986170 -0.187303 -0.287745 17 8 0 1.164050 0.108215 -2.079858 18 1 0 1.231480 0.813428 1.503035 19 1 0 1.067233 -1.355297 1.334299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462908 0.000000 3 C 2.504015 1.460109 0.000000 4 C 2.855036 2.455888 1.354417 0.000000 5 C 2.454360 2.853356 2.434529 1.448351 0.000000 6 C 1.456253 2.500661 2.826842 2.435885 1.355562 7 C 1.374640 2.454532 3.756964 4.219526 3.701269 8 C 2.455032 1.366333 2.460085 3.690961 4.210820 9 H 3.477412 2.183198 1.089837 2.136378 3.436972 10 H 3.943473 3.456909 2.138217 1.089504 2.180336 11 H 3.454299 3.941822 3.395895 2.180619 1.089509 12 H 2.180815 3.475316 3.916959 3.437545 2.136181 13 H 2.150188 3.440833 4.623872 4.862701 4.061026 14 H 3.438671 2.143298 2.708973 4.045933 4.849605 15 S 2.729800 2.807065 3.953972 4.738744 4.693509 16 O 3.834175 3.911050 5.176385 6.070778 6.021447 17 O 3.194538 3.304499 4.034773 4.555614 4.477888 18 H 2.166858 2.809165 4.243304 4.932811 4.599136 19 H 2.813462 2.176186 3.452257 4.615029 4.942756 6 7 8 9 10 6 C 0.000000 7 C 2.469928 0.000000 8 C 3.750672 2.835302 0.000000 9 H 3.916447 4.623550 2.671506 0.000000 10 H 3.396957 5.307019 4.592221 2.496029 0.000000 11 H 2.138714 4.602964 5.298854 4.307928 2.463158 12 H 1.090236 2.684778 4.621341 5.006434 4.307543 13 H 2.722186 1.083677 3.897544 5.561270 5.923545 14 H 4.613547 3.893124 1.083190 2.475252 4.772287 15 S 3.842381 2.285730 2.477316 4.477814 5.711939 16 O 5.058717 3.002929 3.208302 5.593509 7.058763 17 O 3.853932 3.113480 3.341102 4.572051 5.400169 18 H 3.435546 1.089053 2.723766 4.955134 6.016395 19 H 4.246752 2.700889 1.083246 3.703094 5.567118 11 12 13 14 15 11 H 0.000000 12 H 2.494090 0.000000 13 H 4.788874 2.492858 0.000000 14 H 5.911316 5.554631 4.937723 0.000000 15 S 5.652876 4.308494 2.851069 3.101474 0.000000 16 O 6.990520 5.405537 3.425629 3.721357 1.425164 17 O 5.296409 4.293778 3.445967 3.780700 1.423417 18 H 5.547906 3.687043 1.799936 3.753816 2.466348 19 H 6.026083 4.957172 3.726602 1.794236 2.508467 16 17 18 19 16 O 0.000000 17 O 2.572767 0.000000 18 H 2.699499 3.652260 0.000000 19 H 2.770841 3.715873 2.181472 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616522 -0.623512 0.721117 2 6 0 0.692169 0.828897 0.563361 3 6 0 1.872176 1.383942 -0.093470 4 6 0 2.885594 0.590524 -0.515272 5 6 0 2.810523 -0.847088 -0.356037 6 6 0 1.721016 -1.422599 0.209039 7 6 0 -0.559838 -1.204472 1.131357 8 6 0 -0.396405 1.610121 0.830868 9 1 0 1.905844 2.465889 -0.219969 10 1 0 3.773781 1.002132 -0.993520 11 1 0 3.652065 -1.441635 -0.710084 12 1 0 1.644646 -2.504479 0.320021 13 1 0 -0.736057 -2.267962 1.020489 14 1 0 -0.462875 2.632354 0.478841 15 16 0 -1.810709 -0.026823 -0.376299 16 8 0 -3.120283 0.044261 0.181426 17 8 0 -1.418674 -0.291799 -1.718764 18 1 0 -1.198651 -0.764900 1.896034 19 1 0 -1.146294 1.393199 1.581889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9952697 0.7031663 0.6547439 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 337.7188478971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 0.015736 -0.000932 0.001203 Ang= 1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.446855399423E-02 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002364193 -0.000447362 -0.001109532 2 6 -0.001144381 0.000883175 -0.000540853 3 6 -0.000773119 0.000637720 -0.000411638 4 6 0.000630871 -0.000624170 -0.000056921 5 6 0.000971736 0.000604070 0.000263190 6 6 -0.001405196 0.000234975 0.000167626 7 6 -0.000919151 0.001063072 0.003912814 8 6 0.002237641 -0.000709785 -0.000382270 9 1 -0.000175113 0.000011190 0.000281302 10 1 -0.000065198 -0.000057939 0.000239996 11 1 0.000120205 0.000040955 -0.000186732 12 1 -0.000001333 -0.000058741 -0.000016399 13 1 -0.000422837 0.000658711 0.000209989 14 1 -0.000402033 -0.000261504 0.000543769 15 16 0.002037165 -0.001673541 -0.001919208 16 8 0.000518415 -0.000477840 -0.000250332 17 8 0.000075566 -0.000317880 -0.000486535 18 1 0.000887235 0.000355679 -0.000444772 19 1 0.000193719 0.000139216 0.000186508 ------------------------------------------------------------------- Cartesian Forces: Max 0.003912814 RMS 0.000954203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004439914 RMS 0.000680461 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03084 0.00760 0.01117 0.01292 0.01518 Eigenvalues --- 0.01814 0.02027 0.02701 0.02831 0.03048 Eigenvalues --- 0.03176 0.03369 0.03979 0.04578 0.05399 Eigenvalues --- 0.06897 0.08453 0.09624 0.10389 0.10911 Eigenvalues --- 0.11062 0.11134 0.11364 0.12806 0.15258 Eigenvalues --- 0.15570 0.15813 0.16393 0.17450 0.21481 Eigenvalues --- 0.23225 0.24991 0.25897 0.26278 0.26565 Eigenvalues --- 0.26795 0.27548 0.28154 0.28258 0.29313 Eigenvalues --- 0.31281 0.42322 0.44678 0.48096 0.48953 Eigenvalues --- 0.52653 0.53273 0.53898 0.56100 0.65940 Eigenvalues --- 0.72834 Eigenvectors required to have negative eigenvalues: D10 D20 D11 D22 D13 1 0.39684 -0.33859 0.33647 -0.30824 0.26804 D9 D14 R14 D3 A22 1 0.25550 0.20766 0.19485 -0.17906 -0.15557 RFO step: Lambda0=7.118920550D-06 Lambda=-3.20180088D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02031780 RMS(Int)= 0.00018968 Iteration 2 RMS(Cart)= 0.00023937 RMS(Int)= 0.00005197 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76450 -0.00042 0.00000 -0.00260 -0.00259 2.76191 R2 2.75192 0.00040 0.00000 0.00083 0.00083 2.75275 R3 2.59769 0.00200 0.00000 0.00350 0.00350 2.60119 R4 2.75921 0.00021 0.00000 -0.00123 -0.00122 2.75798 R5 2.58199 0.00215 0.00000 0.00765 0.00765 2.58964 R6 2.55948 -0.00065 0.00000 -0.00076 -0.00076 2.55872 R7 2.05949 -0.00001 0.00000 -0.00002 -0.00002 2.05947 R8 2.73699 0.00035 0.00000 0.00069 0.00068 2.73767 R9 2.05886 -0.00001 0.00000 0.00008 0.00008 2.05895 R10 2.56164 -0.00110 0.00000 -0.00199 -0.00200 2.55964 R11 2.05887 -0.00001 0.00000 0.00008 0.00008 2.05895 R12 2.06025 -0.00006 0.00000 -0.00042 -0.00042 2.05982 R13 2.04785 0.00052 0.00000 0.00008 0.00008 2.04793 R14 4.31940 0.00444 0.00000 0.03491 0.03491 4.35431 R15 2.05801 0.00011 0.00000 -0.00289 -0.00289 2.05513 R16 2.04693 0.00011 0.00000 0.00041 0.00041 2.04735 R17 2.04704 0.00029 0.00000 0.00103 0.00103 2.04807 R18 2.69317 0.00044 0.00000 -0.00019 -0.00019 2.69298 R19 2.68987 0.00038 0.00000 -0.00024 -0.00024 2.68963 A1 2.05743 0.00041 0.00000 0.00241 0.00235 2.05978 A2 2.08981 -0.00044 0.00000 -0.00421 -0.00424 2.08557 A3 2.12009 0.00007 0.00000 -0.00111 -0.00115 2.11894 A4 2.05750 -0.00040 0.00000 -0.00060 -0.00060 2.05690 A5 2.10059 -0.00029 0.00000 -0.00453 -0.00454 2.09605 A6 2.11133 0.00073 0.00000 0.00447 0.00447 2.11580 A7 2.12011 0.00003 0.00000 -0.00041 -0.00044 2.11967 A8 2.04268 0.00004 0.00000 0.00075 0.00073 2.04341 A9 2.12034 -0.00007 0.00000 -0.00048 -0.00051 2.11983 A10 2.10416 0.00016 0.00000 0.00082 0.00079 2.10496 A11 2.12394 -0.00015 0.00000 -0.00093 -0.00093 2.12301 A12 2.05500 -0.00001 0.00000 0.00018 0.00019 2.05519 A13 2.10470 0.00004 0.00000 0.00029 0.00025 2.10495 A14 2.05544 0.00004 0.00000 -0.00008 -0.00008 2.05536 A15 2.12303 -0.00008 0.00000 -0.00026 -0.00025 2.12277 A16 2.12141 -0.00023 0.00000 -0.00183 -0.00185 2.11956 A17 2.04384 0.00012 0.00000 0.00027 0.00028 2.04412 A18 2.11769 0.00011 0.00000 0.00160 0.00161 2.11930 A19 2.12161 -0.00088 0.00000 -0.00930 -0.00932 2.11229 A20 1.62455 0.00109 0.00000 -0.00618 -0.00612 1.61843 A21 2.14234 0.00091 0.00000 0.01275 0.01262 2.15495 A22 1.92746 0.00012 0.00000 0.01031 0.01029 1.93775 A23 1.95256 -0.00011 0.00000 0.00326 0.00326 1.95582 A24 1.50492 -0.00088 0.00000 -0.01842 -0.01830 1.48662 A25 2.12334 -0.00018 0.00000 -0.00429 -0.00444 2.11889 A26 2.18068 -0.00006 0.00000 -0.00114 -0.00129 2.17939 A27 1.95177 0.00011 0.00000 -0.00161 -0.00176 1.95000 A28 1.84464 0.00101 0.00000 0.01295 0.01280 1.85745 A29 1.95568 0.00059 0.00000 0.00668 0.00654 1.96222 A30 2.25422 -0.00080 0.00000 -0.00105 -0.00124 2.25297 D1 -0.00338 -0.00014 0.00000 -0.00721 -0.00722 -0.01060 D2 2.96241 0.00018 0.00000 -0.01091 -0.01091 2.95150 D3 -2.95744 -0.00035 0.00000 0.00991 0.00991 -2.94754 D4 0.00835 -0.00003 0.00000 0.00621 0.00622 0.01457 D5 0.03909 -0.00009 0.00000 -0.00809 -0.00808 0.03100 D6 -3.12612 0.00002 0.00000 -0.00608 -0.00607 -3.13219 D7 2.98972 0.00006 0.00000 -0.02587 -0.02589 2.96383 D8 -0.17548 0.00017 0.00000 -0.02386 -0.02388 -0.19937 D9 2.86665 0.00048 0.00000 -0.00779 -0.00777 2.85887 D10 0.83647 -0.00013 0.00000 -0.01267 -0.01271 0.82376 D11 -0.69053 0.00020 0.00000 0.01287 0.01294 -0.67760 D12 -0.08051 0.00023 0.00000 0.00959 0.00958 -0.07093 D13 -2.11068 -0.00038 0.00000 0.00472 0.00464 -2.10604 D14 2.64549 -0.00005 0.00000 0.03026 0.03029 2.67579 D15 -0.02962 0.00024 0.00000 0.01226 0.01225 -0.01736 D16 3.12267 0.00030 0.00000 0.02632 0.02632 -3.13419 D17 -2.99427 0.00003 0.00000 0.01694 0.01694 -2.97733 D18 0.15802 0.00009 0.00000 0.03100 0.03101 0.18903 D19 -2.85042 -0.00073 0.00000 -0.01040 -0.01038 -2.86080 D20 0.56125 -0.00011 0.00000 0.02393 0.02391 0.58515 D21 0.10989 -0.00052 0.00000 -0.01477 -0.01475 0.09514 D22 -2.76163 0.00010 0.00000 0.01956 0.01954 -2.74209 D23 0.02826 -0.00010 0.00000 -0.00224 -0.00224 0.02602 D24 -3.12678 0.00004 0.00000 0.00387 0.00386 -3.12292 D25 -3.12450 -0.00017 0.00000 -0.01692 -0.01691 -3.14142 D26 0.00364 -0.00003 0.00000 -0.01081 -0.01082 -0.00718 D27 0.00814 -0.00013 0.00000 -0.01356 -0.01358 -0.00544 D28 -3.13999 -0.00004 0.00000 -0.02225 -0.02226 3.12093 D29 -3.12052 -0.00026 0.00000 -0.01943 -0.01943 -3.13996 D30 0.01453 -0.00017 0.00000 -0.02811 -0.02812 -0.01359 D31 -0.04227 0.00024 0.00000 0.01869 0.01867 -0.02360 D32 3.12392 0.00013 0.00000 0.01661 0.01659 3.14052 D33 3.10611 0.00014 0.00000 0.02771 0.02770 3.13381 D34 -0.01087 0.00003 0.00000 0.02563 0.02562 0.01475 D35 -2.69613 -0.00013 0.00000 0.00433 0.00431 -2.69183 D36 1.05231 -0.00068 0.00000 -0.01569 -0.01580 1.03651 D37 1.39828 0.00027 0.00000 0.01437 0.01440 1.41269 D38 -1.13646 -0.00028 0.00000 -0.00565 -0.00570 -1.14216 D39 -0.55568 0.00071 0.00000 0.01698 0.01709 -0.53859 D40 -3.09043 0.00016 0.00000 -0.00304 -0.00301 -3.09344 Item Value Threshold Converged? Maximum Force 0.004440 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.064299 0.001800 NO RMS Displacement 0.020330 0.001200 NO Predicted change in Energy=-1.588652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677517 0.686929 0.489696 2 6 0 -0.814480 -0.766421 0.418233 3 6 0 -2.056778 -1.308410 -0.123035 4 6 0 -3.063090 -0.498581 -0.529075 5 6 0 -2.921433 0.941843 -0.466834 6 6 0 -1.782294 1.503009 0.004477 7 6 0 0.551196 1.238696 0.773489 8 6 0 0.270417 -1.571061 0.649528 9 1 0 -2.148333 -2.393613 -0.163943 10 1 0 -3.998464 -0.900097 -0.917629 11 1 0 -3.752394 1.549446 -0.823824 12 1 0 -1.660960 2.585006 0.056306 13 1 0 0.750706 2.286487 0.581722 14 1 0 0.271655 -2.614571 0.358223 15 16 0 1.630110 -0.102179 -0.758617 16 8 0 2.978559 -0.219063 -0.312718 17 8 0 1.134470 0.076641 -2.080784 18 1 0 1.246187 0.816013 1.495321 19 1 0 1.069780 -1.348171 1.346621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461537 0.000000 3 C 2.501835 1.459461 0.000000 4 C 2.852067 2.454665 1.354015 0.000000 5 C 2.452569 2.853202 2.435049 1.448711 0.000000 6 C 1.456694 2.501634 2.827663 2.435463 1.354504 7 C 1.376489 2.451892 3.754069 4.216382 3.699417 8 C 2.454107 1.370381 2.466105 3.694806 4.212939 9 H 3.475670 2.183082 1.089827 2.135708 3.437251 10 H 3.940546 3.455452 2.137345 1.089547 2.180815 11 H 3.453134 3.941736 3.396109 2.180924 1.089549 12 H 2.181212 3.475570 3.917592 3.437609 2.135990 13 H 2.146363 3.434645 4.615402 4.851342 4.048721 14 H 3.437748 2.144516 2.712797 4.047868 4.850218 15 S 2.739729 2.793244 3.930916 4.715501 4.678853 16 O 3.851179 3.901415 5.155315 6.051981 6.015095 17 O 3.203610 3.279367 3.991893 4.512005 4.450141 18 H 2.174530 2.812573 4.247567 4.939252 4.608139 19 H 2.815848 2.179627 3.454973 4.617430 4.945965 6 7 8 9 10 6 C 0.000000 7 C 2.471117 0.000000 8 C 3.752282 2.826471 0.000000 9 H 3.917399 4.621678 2.681171 0.000000 10 H 3.396558 5.304124 4.596686 2.494318 0.000000 11 H 2.137646 4.600963 5.300126 4.307687 2.463658 12 H 1.090012 2.687107 4.621150 5.007264 4.307948 13 H 2.713510 1.083718 3.887923 5.555518 5.912444 14 H 4.615009 3.885648 1.083409 2.485522 4.775054 15 S 3.847524 2.304202 2.447294 4.458804 5.687073 16 O 5.072659 3.032655 3.176137 5.570980 7.036234 17 O 3.858801 3.136472 3.303954 4.533567 5.352939 18 H 3.444747 1.087526 2.713966 4.957582 6.022768 19 H 4.250283 2.699868 1.083790 3.705537 5.569085 11 12 13 14 15 11 H 0.000000 12 H 2.494215 0.000000 13 H 4.774588 2.486224 0.000000 14 H 5.910096 5.555336 4.929484 0.000000 15 S 5.630582 4.326223 2.876732 3.066732 0.000000 16 O 6.978150 5.433610 3.470034 3.676405 1.425063 17 O 5.256476 4.321282 3.481326 3.733073 1.423293 18 H 5.558972 3.694808 1.800682 3.743209 2.463881 19 H 6.029957 4.959006 3.727951 1.793796 2.509680 16 17 18 19 16 O 0.000000 17 O 2.571802 0.000000 18 H 2.709520 3.653447 0.000000 19 H 2.769788 3.712328 2.176447 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628370 -0.645399 0.722255 2 6 0 0.679763 0.809351 0.591292 3 6 0 1.848423 1.394620 -0.058110 4 6 0 2.866057 0.623702 -0.509178 5 6 0 2.808618 -0.818747 -0.387502 6 6 0 1.738739 -1.420417 0.185238 7 6 0 -0.544666 -1.249518 1.114366 8 6 0 -0.428366 1.564324 0.874149 9 1 0 1.877019 2.480782 -0.142699 10 1 0 3.747707 1.058541 -0.978988 11 1 0 3.644013 -1.395174 -0.783690 12 1 0 1.681091 -2.504522 0.282794 13 1 0 -0.699499 -2.312856 0.973711 14 1 0 -0.507827 2.594491 0.548240 15 16 0 -1.802625 -0.026259 -0.379129 16 8 0 -3.120052 0.036776 0.160515 17 8 0 -1.393886 -0.229101 -1.727294 18 1 0 -1.208349 -0.836615 1.870507 19 1 0 -1.162280 1.326603 1.635372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9908618 0.7057039 0.6588295 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 337.8869272782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.014661 0.000863 -0.003303 Ang= -1.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.427566545244E-02 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000574702 -0.000068982 -0.001222297 2 6 0.000537483 -0.000239804 -0.000027395 3 6 -0.000186193 -0.000007290 0.001065313 4 6 -0.000027409 0.000169424 -0.000260354 5 6 0.000035324 -0.000173434 -0.000885781 6 6 -0.000159282 0.000204487 0.001138212 7 6 -0.002197304 0.000825367 0.001759776 8 6 -0.000365278 0.000129540 -0.000626544 9 1 0.000155982 -0.000018621 -0.000274040 10 1 -0.000036415 0.000022658 0.000041205 11 1 -0.000205526 -0.000012917 0.000432702 12 1 0.000103667 0.000010521 -0.000265649 13 1 0.000088669 0.000628317 0.000458843 14 1 -0.000136547 -0.000069159 0.000106812 15 16 0.001016434 -0.001739013 -0.000755060 16 8 0.000399163 -0.000224038 -0.000223773 17 8 0.000120297 -0.000187900 -0.000522765 18 1 0.000212965 0.000348831 0.000196166 19 1 0.000069267 0.000402014 -0.000135370 ------------------------------------------------------------------- Cartesian Forces: Max 0.002197304 RMS 0.000613208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002969296 RMS 0.000441137 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02592 0.00867 0.00888 0.01278 0.01540 Eigenvalues --- 0.01808 0.01975 0.02571 0.02790 0.03006 Eigenvalues --- 0.03132 0.03430 0.03917 0.04622 0.05417 Eigenvalues --- 0.06727 0.08454 0.09631 0.10382 0.10911 Eigenvalues --- 0.11060 0.11126 0.11362 0.12852 0.15266 Eigenvalues --- 0.15564 0.15797 0.16382 0.17463 0.21193 Eigenvalues --- 0.23250 0.24990 0.25898 0.26269 0.26567 Eigenvalues --- 0.26792 0.27545 0.28124 0.28235 0.29336 Eigenvalues --- 0.31035 0.42338 0.44819 0.48247 0.48953 Eigenvalues --- 0.52657 0.53272 0.53908 0.56052 0.66273 Eigenvalues --- 0.72866 Eigenvectors required to have negative eigenvalues: D10 D11 D20 D22 D13 1 0.38990 0.35582 -0.31317 -0.30680 0.27623 D9 D14 R14 D38 A22 1 0.24387 0.24215 0.18468 -0.18295 -0.16117 RFO step: Lambda0=2.475730707D-07 Lambda=-2.58225519D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02914518 RMS(Int)= 0.00035767 Iteration 2 RMS(Cart)= 0.00049053 RMS(Int)= 0.00011083 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00011083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76191 -0.00030 0.00000 0.00123 0.00122 2.76313 R2 2.75275 0.00007 0.00000 0.00171 0.00169 2.75444 R3 2.60119 -0.00027 0.00000 -0.00649 -0.00649 2.59470 R4 2.75798 -0.00015 0.00000 -0.00139 -0.00138 2.75661 R5 2.58964 -0.00072 0.00000 -0.00181 -0.00181 2.58783 R6 2.55872 0.00019 0.00000 0.00102 0.00104 2.55976 R7 2.05947 0.00002 0.00000 0.00025 0.00025 2.05973 R8 2.73767 -0.00008 0.00000 -0.00043 -0.00043 2.73724 R9 2.05895 0.00001 0.00000 -0.00009 -0.00009 2.05885 R10 2.55964 0.00033 0.00000 0.00080 0.00079 2.56043 R11 2.05895 0.00001 0.00000 0.00000 0.00000 2.05895 R12 2.05982 0.00001 0.00000 -0.00003 -0.00003 2.05980 R13 2.04793 0.00054 0.00000 -0.00160 -0.00160 2.04633 R14 4.35431 0.00297 0.00000 0.06772 0.06772 4.42203 R15 2.05513 0.00013 0.00000 -0.00028 -0.00028 2.05485 R16 2.04735 0.00004 0.00000 0.00036 0.00036 2.04770 R17 2.04807 0.00005 0.00000 0.00096 0.00096 2.04902 R18 2.69298 0.00033 0.00000 -0.00048 -0.00048 2.69250 R19 2.68963 0.00042 0.00000 -0.00023 -0.00023 2.68941 A1 2.05978 -0.00002 0.00000 -0.00155 -0.00161 2.05817 A2 2.08557 -0.00028 0.00000 0.00285 0.00287 2.08844 A3 2.11894 0.00036 0.00000 0.00009 0.00011 2.11905 A4 2.05690 0.00016 0.00000 0.00081 0.00078 2.05768 A5 2.09605 -0.00030 0.00000 0.00008 0.00009 2.09614 A6 2.11580 0.00014 0.00000 -0.00166 -0.00165 2.11415 A7 2.11967 -0.00001 0.00000 0.00080 0.00079 2.12046 A8 2.04341 -0.00003 0.00000 -0.00095 -0.00094 2.04247 A9 2.11983 0.00005 0.00000 0.00011 0.00011 2.11994 A10 2.10496 -0.00004 0.00000 -0.00052 -0.00053 2.10442 A11 2.12301 0.00005 0.00000 0.00065 0.00066 2.12367 A12 2.05519 -0.00001 0.00000 -0.00011 -0.00011 2.05509 A13 2.10495 -0.00005 0.00000 0.00001 -0.00003 2.10492 A14 2.05536 0.00000 0.00000 -0.00030 -0.00028 2.05508 A15 2.12277 0.00005 0.00000 0.00031 0.00033 2.12310 A16 2.11956 -0.00003 0.00000 0.00104 0.00098 2.12053 A17 2.04412 0.00003 0.00000 -0.00061 -0.00059 2.04353 A18 2.11930 0.00000 0.00000 -0.00034 -0.00031 2.11899 A19 2.11229 -0.00004 0.00000 0.01075 0.01067 2.12295 A20 1.61843 -0.00002 0.00000 -0.01490 -0.01492 1.60351 A21 2.15495 0.00016 0.00000 -0.00046 -0.00108 2.15387 A22 1.93775 0.00086 0.00000 0.02833 0.02829 1.96604 A23 1.95582 -0.00023 0.00000 -0.00078 -0.00052 1.95530 A24 1.48662 -0.00050 0.00000 -0.04010 -0.04006 1.44657 A25 2.11889 0.00008 0.00000 0.00082 0.00075 2.11965 A26 2.17939 -0.00033 0.00000 -0.00564 -0.00570 2.17369 A27 1.95000 0.00026 0.00000 -0.00028 -0.00034 1.94966 A28 1.85745 0.00055 0.00000 0.00152 0.00145 1.85890 A29 1.96222 0.00054 0.00000 0.01069 0.01062 1.97284 A30 2.25297 -0.00067 0.00000 0.00047 0.00038 2.25336 D1 -0.01060 -0.00018 0.00000 0.01527 0.01527 0.00467 D2 2.95150 -0.00021 0.00000 0.01037 0.01036 2.96187 D3 -2.94754 -0.00058 0.00000 0.00782 0.00781 -2.93972 D4 0.01457 -0.00061 0.00000 0.00292 0.00291 0.01748 D5 0.03100 0.00002 0.00000 -0.02446 -0.02446 0.00655 D6 -3.13219 0.00004 0.00000 -0.01985 -0.01984 3.13116 D7 2.96383 0.00035 0.00000 -0.01652 -0.01653 2.94729 D8 -0.19937 0.00036 0.00000 -0.01191 -0.01191 -0.21128 D9 2.85887 0.00021 0.00000 0.00426 0.00427 2.86315 D10 0.82376 -0.00081 0.00000 -0.02372 -0.02370 0.80006 D11 -0.67760 -0.00020 0.00000 0.03418 0.03414 -0.64346 D12 -0.07093 -0.00015 0.00000 -0.00327 -0.00326 -0.07419 D13 -2.10604 -0.00117 0.00000 -0.03125 -0.03123 -2.13727 D14 2.67579 -0.00056 0.00000 0.02665 0.02661 2.70240 D15 -0.01736 0.00022 0.00000 -0.00124 -0.00125 -0.01861 D16 -3.13419 -0.00008 0.00000 0.00042 0.00042 -3.13377 D17 -2.97733 0.00029 0.00000 0.00352 0.00351 -2.97381 D18 0.18903 0.00000 0.00000 0.00519 0.00518 0.19421 D19 -2.86080 -0.00016 0.00000 0.01082 0.01083 -2.84997 D20 0.58515 -0.00023 0.00000 0.03257 0.03256 0.61772 D21 0.09514 -0.00019 0.00000 0.00602 0.00603 0.10117 D22 -2.74209 -0.00026 0.00000 0.02777 0.02776 -2.71433 D23 0.02602 -0.00008 0.00000 -0.00493 -0.00494 0.02109 D24 -3.12292 -0.00006 0.00000 -0.00063 -0.00063 -3.12355 D25 -3.14142 0.00023 0.00000 -0.00668 -0.00669 3.13508 D26 -0.00718 0.00024 0.00000 -0.00238 -0.00238 -0.00956 D27 -0.00544 -0.00009 0.00000 -0.00387 -0.00386 -0.00930 D28 3.12093 0.00022 0.00000 -0.00190 -0.00189 3.11904 D29 -3.13996 -0.00011 0.00000 -0.00801 -0.00801 3.13522 D30 -0.01359 0.00020 0.00000 -0.00604 -0.00603 -0.01962 D31 -0.02360 0.00012 0.00000 0.01886 0.01887 -0.00474 D32 3.14052 0.00010 0.00000 0.01405 0.01405 -3.12861 D33 3.13381 -0.00021 0.00000 0.01681 0.01682 -3.13255 D34 0.01475 -0.00022 0.00000 0.01200 0.01200 0.02676 D35 -2.69183 0.00013 0.00000 -0.01275 -0.01301 -2.70483 D36 1.03651 -0.00010 0.00000 -0.02763 -0.02792 1.00859 D37 1.41269 -0.00009 0.00000 -0.02654 -0.02668 1.38600 D38 -1.14216 -0.00032 0.00000 -0.04142 -0.04160 -1.18376 D39 -0.53859 0.00029 0.00000 -0.01224 -0.01179 -0.55038 D40 -3.09344 0.00006 0.00000 -0.02712 -0.02670 -3.12014 Item Value Threshold Converged? Maximum Force 0.002969 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.176238 0.001800 NO RMS Displacement 0.029229 0.001200 NO Predicted change in Energy=-1.323778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678822 0.699849 0.495473 2 6 0 -0.807810 -0.754455 0.415834 3 6 0 -2.043256 -1.300938 -0.134559 4 6 0 -3.053707 -0.495745 -0.541373 5 6 0 -2.924356 0.944904 -0.464498 6 6 0 -1.795016 1.510883 0.025476 7 6 0 0.542765 1.259102 0.778745 8 6 0 0.280529 -1.553931 0.643151 9 1 0 -2.127341 -2.386685 -0.180371 10 1 0 -3.984201 -0.901071 -0.937475 11 1 0 -3.756817 1.548871 -0.824156 12 1 0 -1.688349 2.593059 0.100399 13 1 0 0.742369 2.308266 0.599777 14 1 0 0.292117 -2.593431 0.337391 15 16 0 1.624259 -0.138289 -0.755348 16 8 0 2.977679 -0.243754 -0.322668 17 8 0 1.111285 -0.016620 -2.077268 18 1 0 1.254913 0.821247 1.474104 19 1 0 1.061093 -1.339360 1.364522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462184 0.000000 3 C 2.502353 1.458733 0.000000 4 C 2.853871 2.455042 1.354565 0.000000 5 C 2.454389 2.853520 2.434955 1.448486 0.000000 6 C 1.457588 2.501742 2.827291 2.435606 1.354923 7 C 1.373055 2.451565 3.751724 4.213883 3.696662 8 C 2.453913 1.369422 2.463496 3.693235 4.212167 9 H 3.475869 2.181925 1.089961 2.136383 3.437360 10 H 3.942312 3.455778 2.138185 1.089498 2.180505 11 H 3.454897 3.942021 3.396063 2.180546 1.089551 12 H 2.181621 3.475730 3.917190 3.437555 2.136174 13 H 2.148875 3.437608 4.617933 4.855398 4.054172 14 H 3.437064 2.144254 2.710579 4.045621 4.848561 15 S 2.751583 2.768806 3.897152 4.696481 4.684849 16 O 3.863902 3.890518 5.134473 6.040609 6.022213 17 O 3.215091 3.231545 3.921061 4.464941 4.451063 18 H 2.170664 2.803141 4.239031 4.935668 4.608661 19 H 2.817965 2.175987 3.447565 4.612559 4.944389 6 7 8 9 10 6 C 0.000000 7 C 2.469014 0.000000 8 C 3.752665 2.828482 0.000000 9 H 3.917122 4.619646 2.677593 0.000000 10 H 3.396665 5.301432 4.594837 2.495633 0.000000 11 H 2.138219 4.597789 5.299107 4.307929 2.463080 12 H 1.089998 2.686534 4.622616 5.006934 4.307792 13 H 2.721023 1.082874 3.889954 5.557555 5.916372 14 H 4.615064 3.885824 1.083597 2.482861 4.772448 15 S 3.875680 2.340037 2.401136 4.411392 5.663024 16 O 5.096919 3.066022 3.150237 5.538378 7.019817 17 O 3.898895 3.179228 3.233289 4.438932 5.295787 18 H 3.446184 1.087380 2.698403 4.946489 6.019170 19 H 4.251387 2.713633 1.084296 3.694549 5.562938 11 12 13 14 15 11 H 0.000000 12 H 2.494733 0.000000 13 H 4.779848 2.497774 0.000000 14 H 5.907768 5.556805 4.929321 0.000000 15 S 5.639790 4.377892 2.932529 2.999400 0.000000 16 O 6.987019 5.477072 3.515725 3.628898 1.424809 17 O 5.264929 4.403477 3.564795 3.625130 1.423172 18 H 5.561373 3.699888 1.799547 3.725469 2.455113 19 H 6.028636 4.961991 3.740534 1.794161 2.500715 16 17 18 19 16 O 0.000000 17 O 2.571700 0.000000 18 H 2.707497 3.651697 0.000000 19 H 2.778536 3.687557 2.172049 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639717 -0.709103 0.679996 2 6 0 0.659668 0.752535 0.645366 3 6 0 1.811204 1.405045 0.032098 4 6 0 2.844558 0.689171 -0.472430 5 6 0 2.823086 -0.758793 -0.440029 6 6 0 1.774208 -1.421063 0.105011 7 6 0 -0.516100 -1.364825 1.025532 8 6 0 -0.463527 1.462735 0.976071 9 1 0 1.814914 2.494940 0.020686 10 1 0 3.713606 1.173786 -0.916174 11 1 0 3.668480 -1.288583 -0.877925 12 1 0 1.749844 -2.509975 0.147126 13 1 0 -0.653297 -2.419536 0.822114 14 1 0 -0.570204 2.507817 0.710353 15 16 0 -1.799825 -0.002036 -0.378258 16 8 0 -3.123156 -0.009540 0.149775 17 8 0 -1.374725 -0.043764 -1.735817 18 1 0 -1.206208 -1.002519 1.783740 19 1 0 -1.173772 1.168865 1.740852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944758 0.7071533 0.6608443 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 338.0615912426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999195 -0.039781 0.000648 -0.005181 Ang= -4.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.416392073151E-02 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001575337 -0.000385796 -0.001076263 2 6 -0.002156756 0.001425349 -0.000637159 3 6 -0.000847767 0.000217964 0.000824047 4 6 0.000406097 -0.000115219 -0.000115640 5 6 0.000609454 0.000143001 -0.000427770 6 6 -0.000465567 -0.000028065 0.000263070 7 6 0.000215176 -0.000229560 0.002183602 8 6 0.002154988 -0.001453625 0.000073484 9 1 0.000097612 0.000033909 -0.000433794 10 1 0.000029703 -0.000045983 -0.000007662 11 1 -0.000261194 0.000021701 0.000689158 12 1 0.000195812 -0.000020306 -0.000420515 13 1 -0.000221272 0.000461385 0.000024511 14 1 -0.000354055 -0.000344553 0.000334450 15 16 0.000847582 -0.000759611 -0.001222116 16 8 0.000412870 -0.000338097 -0.000084576 17 8 0.000269784 -0.000004132 -0.000736994 18 1 0.000229571 0.001025076 0.000673411 19 1 0.000413299 0.000396564 0.000096755 ------------------------------------------------------------------- Cartesian Forces: Max 0.002183602 RMS 0.000751335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002705020 RMS 0.000580319 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02734 0.00871 0.01030 0.01272 0.01550 Eigenvalues --- 0.01800 0.01940 0.02606 0.02801 0.03007 Eigenvalues --- 0.03129 0.03417 0.03920 0.04646 0.05463 Eigenvalues --- 0.06671 0.08454 0.09660 0.10382 0.10912 Eigenvalues --- 0.11058 0.11125 0.11361 0.12849 0.15260 Eigenvalues --- 0.15565 0.15795 0.16384 0.17477 0.21011 Eigenvalues --- 0.23247 0.24990 0.25895 0.26265 0.26569 Eigenvalues --- 0.26794 0.27542 0.28122 0.28234 0.29322 Eigenvalues --- 0.30883 0.42384 0.44707 0.48269 0.48951 Eigenvalues --- 0.52668 0.53274 0.53885 0.56019 0.66337 Eigenvalues --- 0.72864 Eigenvectors required to have negative eigenvalues: D11 D10 D20 D22 D14 1 0.37653 0.36831 -0.29087 -0.28426 0.25435 D9 D13 R14 D38 A30 1 0.25014 0.24612 0.23384 -0.21127 0.15312 RFO step: Lambda0=1.433989459D-05 Lambda=-1.11854042D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00989347 RMS(Int)= 0.00004641 Iteration 2 RMS(Cart)= 0.00005161 RMS(Int)= 0.00001569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76313 -0.00006 0.00000 -0.00306 -0.00307 2.76006 R2 2.75444 -0.00002 0.00000 -0.00072 -0.00072 2.75373 R3 2.59470 0.00180 0.00000 0.00375 0.00375 2.59845 R4 2.75661 0.00016 0.00000 -0.00166 -0.00166 2.75495 R5 2.58783 0.00266 0.00000 0.00909 0.00909 2.59692 R6 2.55976 -0.00039 0.00000 0.00047 0.00048 2.56023 R7 2.05973 -0.00002 0.00000 -0.00020 -0.00020 2.05952 R8 2.73724 -0.00004 0.00000 -0.00050 -0.00050 2.73674 R9 2.05885 -0.00001 0.00000 0.00006 0.00006 2.05892 R10 2.56043 -0.00049 0.00000 -0.00008 -0.00008 2.56036 R11 2.05895 -0.00002 0.00000 -0.00002 -0.00002 2.05893 R12 2.05980 -0.00003 0.00000 -0.00028 -0.00028 2.05952 R13 2.04633 0.00040 0.00000 0.00146 0.00146 2.04780 R14 4.42203 0.00271 0.00000 0.00911 0.00911 4.43113 R15 2.05485 0.00017 0.00000 -0.00156 -0.00156 2.05329 R16 2.04770 0.00023 0.00000 0.00034 0.00034 2.04804 R17 2.04902 0.00044 0.00000 0.00093 0.00093 2.04996 R18 2.69250 0.00039 0.00000 0.00066 0.00066 2.69316 R19 2.68941 0.00059 0.00000 0.00099 0.00099 2.69039 A1 2.05817 -0.00004 0.00000 0.00126 0.00125 2.05942 A2 2.08844 0.00059 0.00000 0.00034 0.00034 2.08878 A3 2.11905 -0.00047 0.00000 -0.00167 -0.00166 2.11739 A4 2.05768 -0.00009 0.00000 0.00081 0.00081 2.05849 A5 2.09614 -0.00020 0.00000 -0.00507 -0.00507 2.09107 A6 2.11415 0.00031 0.00000 0.00343 0.00342 2.11758 A7 2.12046 -0.00002 0.00000 -0.00131 -0.00132 2.11915 A8 2.04247 0.00010 0.00000 0.00167 0.00167 2.04414 A9 2.11994 -0.00007 0.00000 -0.00031 -0.00031 2.11964 A10 2.10442 0.00006 0.00000 0.00061 0.00061 2.10503 A11 2.12367 -0.00008 0.00000 -0.00098 -0.00098 2.12269 A12 2.05509 0.00002 0.00000 0.00037 0.00037 2.05546 A13 2.10492 0.00002 0.00000 -0.00005 -0.00005 2.10487 A14 2.05508 0.00003 0.00000 0.00042 0.00042 2.05551 A15 2.12310 -0.00005 0.00000 -0.00033 -0.00033 2.12277 A16 2.12053 0.00006 0.00000 -0.00132 -0.00132 2.11921 A17 2.04353 -0.00005 0.00000 0.00055 0.00055 2.04409 A18 2.11899 -0.00001 0.00000 0.00077 0.00078 2.11977 A19 2.12295 -0.00067 0.00000 -0.00776 -0.00777 2.11518 A20 1.60351 0.00160 0.00000 0.00433 0.00433 1.60783 A21 2.15387 0.00060 0.00000 0.00954 0.00953 2.16341 A22 1.96604 -0.00075 0.00000 0.00366 0.00368 1.96972 A23 1.95530 -0.00026 0.00000 -0.00354 -0.00354 1.95176 A24 1.44657 0.00016 0.00000 -0.00021 -0.00023 1.44634 A25 2.11965 -0.00014 0.00000 -0.00423 -0.00430 2.11535 A26 2.17369 -0.00014 0.00000 -0.00182 -0.00189 2.17179 A27 1.94966 0.00021 0.00000 0.00024 0.00016 1.94982 A28 1.85890 0.00042 0.00000 0.00518 0.00515 1.86405 A29 1.97284 0.00060 0.00000 0.00583 0.00580 1.97864 A30 2.25336 -0.00069 0.00000 -0.00418 -0.00422 2.24914 D1 0.00467 -0.00012 0.00000 0.00784 0.00784 0.01251 D2 2.96187 0.00011 0.00000 0.00324 0.00325 2.96512 D3 -2.93972 -0.00053 0.00000 0.00840 0.00840 -2.93132 D4 0.01748 -0.00031 0.00000 0.00380 0.00381 0.02129 D5 0.00655 0.00008 0.00000 -0.00594 -0.00594 0.00061 D6 3.13116 0.00001 0.00000 -0.00547 -0.00547 3.12568 D7 2.94729 0.00062 0.00000 -0.00627 -0.00627 2.94103 D8 -0.21128 0.00056 0.00000 -0.00580 -0.00580 -0.21708 D9 2.86315 0.00072 0.00000 -0.00329 -0.00330 2.85984 D10 0.80006 0.00074 0.00000 -0.00805 -0.00803 0.79203 D11 -0.64346 -0.00048 0.00000 -0.01017 -0.01017 -0.65363 D12 -0.07419 0.00024 0.00000 -0.00306 -0.00307 -0.07725 D13 -2.13727 0.00026 0.00000 -0.00781 -0.00780 -2.14507 D14 2.70240 -0.00096 0.00000 -0.00993 -0.00994 2.69246 D15 -0.01861 0.00013 0.00000 -0.00445 -0.00445 -0.02306 D16 -3.13377 -0.00011 0.00000 -0.00637 -0.00637 -3.14015 D17 -2.97381 -0.00004 0.00000 0.00115 0.00116 -2.97265 D18 0.19421 -0.00028 0.00000 -0.00077 -0.00076 0.19345 D19 -2.84997 -0.00057 0.00000 -0.01304 -0.01303 -2.86300 D20 0.61772 -0.00035 0.00000 0.00989 0.00988 0.62760 D21 0.10117 -0.00039 0.00000 -0.01811 -0.01810 0.08307 D22 -2.71433 -0.00017 0.00000 0.00482 0.00481 -2.70951 D23 0.02109 -0.00009 0.00000 -0.00122 -0.00121 0.01987 D24 -3.12355 -0.00002 0.00000 0.00063 0.00062 -3.12293 D25 3.13508 0.00016 0.00000 0.00082 0.00082 3.13590 D26 -0.00956 0.00024 0.00000 0.00266 0.00266 -0.00690 D27 -0.00930 0.00005 0.00000 0.00341 0.00341 -0.00589 D28 3.11904 0.00036 0.00000 0.00733 0.00733 3.12637 D29 3.13522 -0.00003 0.00000 0.00164 0.00164 3.13686 D30 -0.01962 0.00029 0.00000 0.00557 0.00557 -0.01406 D31 -0.00474 -0.00004 0.00000 0.00032 0.00032 -0.00442 D32 -3.12861 0.00003 0.00000 -0.00017 -0.00017 -3.12878 D33 -3.13255 -0.00037 0.00000 -0.00376 -0.00376 -3.13632 D34 0.02676 -0.00030 0.00000 -0.00425 -0.00425 0.02251 D35 -2.70483 0.00007 0.00000 -0.00203 -0.00202 -2.70686 D36 1.00859 -0.00006 0.00000 -0.00873 -0.00873 0.99985 D37 1.38600 0.00022 0.00000 0.00321 0.00322 1.38922 D38 -1.18376 0.00009 0.00000 -0.00348 -0.00349 -1.18725 D39 -0.55038 0.00046 0.00000 0.00704 0.00705 -0.54333 D40 -3.12014 0.00033 0.00000 0.00035 0.00034 -3.11980 Item Value Threshold Converged? Maximum Force 0.002705 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.052201 0.001800 NO RMS Displacement 0.009891 0.001200 NO Predicted change in Energy=-4.884846D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682273 0.699174 0.496402 2 6 0 -0.810900 -0.753391 0.414233 3 6 0 -2.043110 -1.299748 -0.141189 4 6 0 -3.053814 -0.493370 -0.545860 5 6 0 -2.927715 0.946786 -0.459859 6 6 0 -1.799405 1.512105 0.033132 7 6 0 0.541940 1.259534 0.775751 8 6 0 0.285489 -1.550228 0.641159 9 1 0 -2.125417 -2.385159 -0.194936 10 1 0 -3.982871 -0.898627 -0.945483 11 1 0 -3.763017 1.551448 -0.811638 12 1 0 -1.694280 2.593769 0.115109 13 1 0 0.733199 2.310277 0.592311 14 1 0 0.293394 -2.592335 0.343632 15 16 0 1.631347 -0.145071 -0.753505 16 8 0 2.986724 -0.247899 -0.325192 17 8 0 1.118061 -0.044243 -2.077619 18 1 0 1.259762 0.833675 1.471438 19 1 0 1.060222 -1.334794 1.369270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460561 0.000000 3 C 2.500817 1.457855 0.000000 4 C 2.851785 2.453580 1.354817 0.000000 5 C 2.453112 2.852288 2.435363 1.448222 0.000000 6 C 1.457210 2.500970 2.827772 2.435303 1.354883 7 C 1.375041 2.452088 3.751425 4.212930 3.696356 8 C 2.453024 1.374232 2.469247 3.698231 4.215685 9 H 3.474726 2.182134 1.089853 2.136337 3.437401 10 H 3.940298 3.454175 2.137864 1.089531 2.180535 11 H 3.453740 3.940817 3.396602 2.180570 1.089538 12 H 2.181521 3.474667 3.917506 3.437389 2.136470 13 H 2.146721 3.435405 4.612829 4.847405 4.045795 14 H 3.436465 2.146198 2.713868 4.049772 4.852476 15 S 2.761857 2.774569 3.899980 4.702676 4.697172 16 O 3.877306 3.901823 5.141933 6.049550 6.035396 17 O 3.227918 3.230032 3.913956 4.466826 4.468511 18 H 2.177220 2.814978 4.249826 4.943428 4.612772 19 H 2.816951 2.179730 3.451577 4.615302 4.945196 6 7 8 9 10 6 C 0.000000 7 C 2.469245 0.000000 8 C 3.754246 2.824650 0.000000 9 H 3.917520 4.619612 2.684889 0.000000 10 H 3.396592 5.300398 4.600100 2.494641 0.000000 11 H 2.137979 4.597572 5.302963 4.308008 2.463558 12 H 1.089849 2.686505 4.622654 5.007168 4.308055 13 H 2.713640 1.083647 3.886686 5.553247 5.907892 14 H 4.617645 3.883993 1.083776 2.486689 4.776705 15 S 3.890384 2.344855 2.393928 4.409452 5.667817 16 O 5.112049 3.075939 3.150646 5.542457 7.027337 17 O 3.922894 3.189588 3.217596 4.420919 5.294450 18 H 3.447824 1.086556 2.705839 4.959549 6.027236 19 H 4.250595 2.711350 1.084790 3.701122 5.566068 11 12 13 14 15 11 H 0.000000 12 H 2.494989 0.000000 13 H 4.771043 2.490129 0.000000 14 H 5.912703 5.558664 4.928577 0.000000 15 S 5.655150 4.394943 2.940513 2.997154 0.000000 16 O 7.002378 5.493700 3.530503 3.632869 1.425157 17 O 5.289032 4.435812 3.580560 3.610444 1.423695 18 H 5.563806 3.696474 1.797355 3.734081 2.458940 19 H 6.029128 4.959214 3.741276 1.794817 2.499559 16 17 18 19 16 O 0.000000 17 O 2.569899 0.000000 18 H 2.716630 3.658774 0.000000 19 H 2.786387 3.681020 2.180026 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648034 -0.721521 0.666925 2 6 0 0.662557 0.738935 0.657086 3 6 0 1.807991 1.406641 0.050875 4 6 0 2.844038 0.702624 -0.465356 5 6 0 2.831386 -0.745474 -0.451181 6 6 0 1.786232 -1.420845 0.084763 7 6 0 -0.508178 -1.388671 0.996804 8 6 0 -0.470742 1.435727 1.001515 9 1 0 1.805656 2.496490 0.052080 10 1 0 3.709534 1.198440 -0.903718 11 1 0 3.681818 -1.264932 -0.891660 12 1 0 1.767614 -2.510157 0.113431 13 1 0 -0.633768 -2.440548 0.768611 14 1 0 -0.577060 2.487700 0.763565 15 16 0 -1.805289 0.002093 -0.374918 16 8 0 -3.130398 -0.022398 0.149067 17 8 0 -1.382091 0.008150 -1.734247 18 1 0 -1.203890 -1.055403 1.761998 19 1 0 -1.173264 1.124402 1.767222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9978916 0.7046552 0.6585639 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 337.8992172426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.010186 -0.000450 -0.001138 Ang= -1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.412159215813E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230137 -0.000064665 -0.000813167 2 6 0.001803956 -0.000469043 -0.000256953 3 6 -0.000470634 0.000117710 0.001006024 4 6 0.000157060 -0.000042133 -0.000070551 5 6 0.000155269 -0.000019028 -0.000281684 6 6 -0.000146693 -0.000074921 0.000223659 7 6 -0.000583680 -0.000009670 0.001149638 8 6 -0.001042070 0.000430380 -0.000216225 9 1 0.000152511 -0.000001185 -0.000344663 10 1 0.000030133 0.000003088 -0.000079628 11 1 -0.000226701 -0.000010793 0.000522506 12 1 0.000154199 0.000030151 -0.000423584 13 1 0.000007600 0.000253514 0.000010084 14 1 -0.000005800 0.000022825 -0.000108724 15 16 -0.000597823 -0.000878838 -0.000357955 16 8 0.000099538 -0.000269555 -0.000006116 17 8 0.000393492 0.000137583 -0.000353845 18 1 -0.000154057 0.000430833 0.000569714 19 1 0.000043562 0.000413746 -0.000168530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001803956 RMS 0.000455540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001627619 RMS 0.000426559 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04632 0.00585 0.01115 0.01268 0.01601 Eigenvalues --- 0.01820 0.01885 0.02575 0.02768 0.03106 Eigenvalues --- 0.03369 0.03473 0.03936 0.04771 0.05259 Eigenvalues --- 0.06551 0.08623 0.09656 0.10383 0.10912 Eigenvalues --- 0.11056 0.11119 0.11361 0.12830 0.15335 Eigenvalues --- 0.15581 0.15776 0.16537 0.17574 0.20423 Eigenvalues --- 0.23109 0.24992 0.25893 0.26247 0.26574 Eigenvalues --- 0.26814 0.27527 0.28035 0.28216 0.29139 Eigenvalues --- 0.31181 0.42720 0.45164 0.48281 0.48967 Eigenvalues --- 0.52652 0.53262 0.53948 0.55982 0.67176 Eigenvalues --- 0.73017 Eigenvectors required to have negative eigenvalues: D10 D11 D20 D13 D22 1 0.39515 0.32112 -0.31914 0.29164 -0.27842 D9 D14 A22 D38 A30 1 0.24915 0.21760 -0.19422 -0.16429 0.16171 RFO step: Lambda0=1.185273017D-05 Lambda=-7.38191959D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01119224 RMS(Int)= 0.00004060 Iteration 2 RMS(Cart)= 0.00006906 RMS(Int)= 0.00001638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76006 -0.00056 0.00000 0.00197 0.00197 2.76203 R2 2.75373 -0.00005 0.00000 0.00088 0.00088 2.75460 R3 2.59845 -0.00067 0.00000 -0.00411 -0.00411 2.59434 R4 2.75495 -0.00011 0.00000 0.00054 0.00054 2.75549 R5 2.59692 -0.00139 0.00000 -0.00426 -0.00426 2.59266 R6 2.56023 -0.00007 0.00000 -0.00050 -0.00050 2.55973 R7 2.05952 0.00001 0.00000 0.00015 0.00015 2.05967 R8 2.73674 0.00005 0.00000 0.00035 0.00035 2.73709 R9 2.05892 0.00000 0.00000 0.00001 0.00001 2.05892 R10 2.56036 -0.00001 0.00000 -0.00068 -0.00068 2.55968 R11 2.05893 0.00000 0.00000 0.00008 0.00008 2.05900 R12 2.05952 0.00001 0.00000 0.00012 0.00012 2.05964 R13 2.04780 0.00025 0.00000 -0.00127 -0.00127 2.04653 R14 4.43113 0.00103 0.00000 0.03479 0.03479 4.46593 R15 2.05329 0.00009 0.00000 -0.00087 -0.00087 2.05242 R16 2.04804 0.00001 0.00000 0.00050 0.00050 2.04854 R17 2.04996 0.00000 0.00000 0.00075 0.00075 2.05070 R18 2.69316 0.00011 0.00000 0.00002 0.00002 2.69318 R19 2.69039 0.00020 0.00000 0.00017 0.00017 2.69056 A1 2.05942 0.00023 0.00000 -0.00039 -0.00041 2.05901 A2 2.08878 -0.00145 0.00000 -0.00027 -0.00028 2.08849 A3 2.11739 0.00126 0.00000 0.00243 0.00242 2.11980 A4 2.05849 0.00004 0.00000 -0.00094 -0.00094 2.05755 A5 2.09107 -0.00041 0.00000 0.00221 0.00221 2.09327 A6 2.11758 0.00038 0.00000 -0.00206 -0.00206 2.11552 A7 2.11915 -0.00007 0.00000 0.00089 0.00088 2.12003 A8 2.04414 0.00003 0.00000 -0.00037 -0.00037 2.04376 A9 2.11964 0.00005 0.00000 -0.00036 -0.00037 2.11927 A10 2.10503 0.00002 0.00000 -0.00008 -0.00008 2.10495 A11 2.12269 -0.00001 0.00000 0.00021 0.00021 2.12289 A12 2.05546 -0.00001 0.00000 -0.00012 -0.00012 2.05534 A13 2.10487 -0.00002 0.00000 -0.00001 -0.00002 2.10484 A14 2.05551 0.00001 0.00000 -0.00017 -0.00018 2.05532 A15 2.12277 0.00001 0.00000 0.00026 0.00025 2.12302 A16 2.11921 -0.00019 0.00000 0.00052 0.00052 2.11973 A17 2.04409 0.00012 0.00000 -0.00059 -0.00059 2.04350 A18 2.11977 0.00007 0.00000 0.00006 0.00006 2.11982 A19 2.11518 0.00057 0.00000 0.00813 0.00812 2.12331 A20 1.60783 -0.00163 0.00000 -0.01139 -0.01137 1.59646 A21 2.16341 -0.00034 0.00000 -0.00041 -0.00051 2.16289 A22 1.96972 0.00091 0.00000 0.00852 0.00853 1.97825 A23 1.95176 -0.00022 0.00000 -0.00353 -0.00352 1.94824 A24 1.44634 0.00075 0.00000 -0.00937 -0.00936 1.43698 A25 2.11535 0.00015 0.00000 0.00050 0.00050 2.11584 A26 2.17179 -0.00033 0.00000 -0.00220 -0.00221 2.16959 A27 1.94982 0.00026 0.00000 0.00041 0.00040 1.95023 A28 1.86405 0.00016 0.00000 -0.00035 -0.00037 1.86368 A29 1.97864 0.00041 0.00000 0.00421 0.00420 1.98284 A30 2.24914 -0.00044 0.00000 0.00168 0.00166 2.25080 D1 0.01251 -0.00030 0.00000 0.00845 0.00844 0.02095 D2 2.96512 -0.00022 0.00000 0.00366 0.00365 2.96877 D3 -2.93132 -0.00063 0.00000 -0.00164 -0.00163 -2.93295 D4 0.02129 -0.00056 0.00000 -0.00642 -0.00642 0.01487 D5 0.00061 0.00034 0.00000 -0.00721 -0.00722 -0.00661 D6 3.12568 0.00023 0.00000 -0.00796 -0.00797 3.11772 D7 2.94103 0.00036 0.00000 0.00272 0.00272 2.94375 D8 -0.21708 0.00025 0.00000 0.00197 0.00197 -0.21511 D9 2.85984 -0.00017 0.00000 0.00975 0.00975 2.86959 D10 0.79203 -0.00035 0.00000 0.00436 0.00438 0.79640 D11 -0.65363 -0.00017 0.00000 0.02332 0.02332 -0.63031 D12 -0.07725 -0.00038 0.00000 -0.00034 -0.00035 -0.07760 D13 -2.14507 -0.00056 0.00000 -0.00572 -0.00572 -2.15079 D14 2.69246 -0.00038 0.00000 0.01323 0.01323 2.70568 D15 -0.02306 0.00013 0.00000 -0.00297 -0.00297 -0.02602 D16 -3.14015 -0.00011 0.00000 -0.01052 -0.01052 3.13252 D17 -2.97265 0.00014 0.00000 0.00140 0.00140 -2.97125 D18 0.19345 -0.00009 0.00000 -0.00615 -0.00616 0.18729 D19 -2.86300 0.00004 0.00000 -0.00120 -0.00120 -2.86420 D20 0.62760 -0.00028 0.00000 0.00345 0.00345 0.63105 D21 0.08307 0.00007 0.00000 -0.00600 -0.00601 0.07706 D22 -2.70951 -0.00024 0.00000 -0.00136 -0.00136 -2.71088 D23 0.01987 0.00002 0.00000 -0.00414 -0.00415 0.01573 D24 -3.12293 -0.00005 0.00000 -0.00271 -0.00271 -3.12564 D25 3.13590 0.00027 0.00000 0.00374 0.00374 3.13964 D26 -0.00690 0.00020 0.00000 0.00517 0.00517 -0.00173 D27 -0.00589 0.00001 0.00000 0.00570 0.00570 -0.00019 D28 3.12637 0.00017 0.00000 0.01511 0.01511 3.14149 D29 3.13686 0.00008 0.00000 0.00432 0.00432 3.14118 D30 -0.01406 0.00024 0.00000 0.01374 0.01374 -0.00032 D31 -0.00442 -0.00020 0.00000 0.00020 0.00020 -0.00422 D32 -3.12878 -0.00008 0.00000 0.00099 0.00099 -3.12779 D33 -3.13632 -0.00036 0.00000 -0.00959 -0.00959 3.13728 D34 0.02251 -0.00025 0.00000 -0.00880 -0.00880 0.01371 D35 -2.70686 0.00033 0.00000 -0.00278 -0.00282 -2.70968 D36 0.99985 0.00034 0.00000 -0.01034 -0.01039 0.98946 D37 1.38922 0.00025 0.00000 -0.00879 -0.00879 1.38043 D38 -1.18725 0.00027 0.00000 -0.01635 -0.01636 -1.20362 D39 -0.54333 0.00017 0.00000 -0.00139 -0.00133 -0.54466 D40 -3.11980 0.00018 0.00000 -0.00896 -0.00890 -3.12870 Item Value Threshold Converged? Maximum Force 0.001628 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.041219 0.001800 NO RMS Displacement 0.011212 0.001200 NO Predicted change in Energy=-3.121817D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681035 0.705218 0.496583 2 6 0 -0.807127 -0.748763 0.417107 3 6 0 -2.036211 -1.297132 -0.143986 4 6 0 -3.047043 -0.493461 -0.552810 5 6 0 -2.926948 0.947048 -0.461219 6 6 0 -1.801805 1.514950 0.035041 7 6 0 0.538618 1.266772 0.782697 8 6 0 0.287032 -1.544377 0.645444 9 1 0 -2.112994 -2.382633 -0.205176 10 1 0 -3.972409 -0.900785 -0.958855 11 1 0 -3.768072 1.549224 -0.803382 12 1 0 -1.701490 2.596740 0.122104 13 1 0 0.735208 2.317577 0.609499 14 1 0 0.294803 -2.587507 0.350544 15 16 0 1.624031 -0.155899 -0.760974 16 8 0 2.980622 -0.263667 -0.337710 17 8 0 1.103116 -0.066056 -2.082992 18 1 0 1.260061 0.832310 1.468530 19 1 0 1.058979 -1.327655 1.376714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461601 0.000000 3 C 2.501248 1.458143 0.000000 4 C 2.852377 2.454209 1.354550 0.000000 5 C 2.453567 2.853221 2.435240 1.448406 0.000000 6 C 1.457674 2.501951 2.827509 2.435139 1.354523 7 C 1.372865 2.450932 3.749946 4.211765 3.695903 8 C 2.453568 1.371978 2.466128 3.695443 4.214448 9 H 3.475312 2.182212 1.089931 2.135947 3.437274 10 H 3.940900 3.454764 2.137748 1.089536 2.180624 11 H 3.454280 3.941767 3.396452 2.180649 1.089578 12 H 2.181609 3.475529 3.917280 3.437348 2.136234 13 H 2.148999 3.437769 4.616777 4.853692 4.054155 14 H 3.437386 2.144681 2.709844 4.045863 4.850950 15 S 2.763385 2.765844 3.883357 4.687880 4.692308 16 O 3.878468 3.892571 5.125836 6.035878 6.031622 17 O 3.229902 3.219568 3.889816 4.443868 4.460711 18 H 2.174555 2.806876 4.242658 4.939092 4.611739 19 H 2.816887 2.176767 3.448719 4.612848 4.943672 6 7 8 9 10 6 C 0.000000 7 C 2.469446 0.000000 8 C 3.754373 2.825720 0.000000 9 H 3.917358 4.617910 2.680737 0.000000 10 H 3.396341 5.299120 4.596828 2.494260 0.000000 11 H 2.137833 4.598152 5.302201 4.307741 2.463427 12 H 1.089914 2.687616 4.623522 5.007055 4.307926 13 H 2.722251 1.082976 3.888039 5.555891 5.914327 14 H 4.617950 3.886086 1.084041 2.479573 4.771651 15 S 3.893806 2.363267 2.386095 4.385499 5.649262 16 O 5.116056 3.092077 3.140420 5.518378 7.009735 17 O 3.927367 3.210493 3.208706 4.385896 5.265113 18 H 3.449045 1.086096 2.696831 4.951227 6.022837 19 H 4.250245 2.711952 1.085185 3.698211 5.563450 11 12 13 14 15 11 H 0.000000 12 H 2.494909 0.000000 13 H 4.781854 2.500597 0.000000 14 H 5.911940 5.560016 4.931619 0.000000 15 S 5.655441 4.406352 2.964167 2.985805 0.000000 16 O 7.003448 5.505954 3.549917 3.617671 1.425168 17 O 5.289140 4.451825 3.614771 3.596273 1.423783 18 H 5.563961 3.700927 1.794275 3.725153 2.465709 19 H 6.027410 4.959346 3.739140 1.795610 2.502399 16 17 18 19 16 O 0.000000 17 O 2.571009 0.000000 18 H 2.724702 3.666743 0.000000 19 H 2.786400 3.682818 2.171247 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650141 -0.740047 0.654830 2 6 0 0.654148 0.721400 0.675636 3 6 0 1.791757 1.408940 0.076204 4 6 0 2.830916 0.723574 -0.457863 5 6 0 2.832679 -0.724808 -0.466011 6 6 0 1.795253 -1.418523 0.060523 7 6 0 -0.497009 -1.420992 0.979050 8 6 0 -0.480318 1.404123 1.035080 9 1 0 1.777360 2.498675 0.091049 10 1 0 3.689041 1.234584 -0.893268 11 1 0 3.691939 -1.228801 -0.907422 12 1 0 1.787837 -2.508337 0.073269 13 1 0 -0.621501 -2.470250 0.741569 14 1 0 -0.592378 2.460661 0.819870 15 16 0 -1.801289 0.007613 -0.378512 16 8 0 -3.127829 -0.028994 0.141157 17 8 0 -1.372249 0.053206 -1.735349 18 1 0 -1.198998 -1.097227 1.741934 19 1 0 -1.177455 1.073188 1.798041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9912265 0.7063455 0.6606591 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 337.9598421377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.010805 0.000360 -0.001758 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.408135253576E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010411 0.000175417 -0.000140502 2 6 0.000186655 0.000096298 -0.001058405 3 6 -0.000650950 0.000036997 0.000313167 4 6 0.000137610 -0.000277921 0.000026894 5 6 -0.000066195 0.000210451 0.000370714 6 6 -0.000143861 0.000153488 0.000000674 7 6 -0.000626280 0.000264313 0.001745642 8 6 -0.000450780 -0.000999200 0.001066279 9 1 0.000042723 -0.000004966 -0.000108217 10 1 0.000023704 -0.000000198 -0.000077024 11 1 -0.000054672 -0.000006581 0.000151284 12 1 0.000188367 0.000012871 -0.000433525 13 1 -0.000358081 0.000385562 -0.000323482 14 1 0.000076655 -0.000008184 -0.000036762 15 16 0.000832957 -0.000646541 -0.001363373 16 8 -0.000079433 -0.000217045 0.000003842 17 8 0.000374972 0.000155114 -0.000182627 18 1 0.000196131 0.000270614 0.000481712 19 1 0.000360066 0.000399511 -0.000436288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745642 RMS 0.000470481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001952124 RMS 0.000403100 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04624 0.00739 0.01226 0.01519 0.01619 Eigenvalues --- 0.01802 0.01877 0.02643 0.02758 0.03089 Eigenvalues --- 0.03362 0.03421 0.04145 0.04785 0.04957 Eigenvalues --- 0.06449 0.08605 0.09653 0.10384 0.10912 Eigenvalues --- 0.11056 0.11110 0.11355 0.12847 0.15257 Eigenvalues --- 0.15580 0.15763 0.16437 0.17583 0.19378 Eigenvalues --- 0.23002 0.24997 0.25887 0.26229 0.26575 Eigenvalues --- 0.26807 0.27483 0.27924 0.28207 0.28793 Eigenvalues --- 0.31114 0.42746 0.44906 0.48240 0.48955 Eigenvalues --- 0.52643 0.53254 0.53925 0.55938 0.66988 Eigenvalues --- 0.72996 Eigenvectors required to have negative eigenvalues: D11 R14 D10 D20 D38 1 0.38865 0.35242 0.31810 -0.26275 -0.25475 D22 D9 D14 D13 D36 1 -0.25077 0.24877 0.24255 0.17200 -0.15394 RFO step: Lambda0=5.318405924D-05 Lambda=-5.08964628D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00607923 RMS(Int)= 0.00001821 Iteration 2 RMS(Cart)= 0.00002285 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76203 0.00065 0.00000 -0.00209 -0.00209 2.75994 R2 2.75460 0.00018 0.00000 -0.00106 -0.00106 2.75354 R3 2.59434 0.00046 0.00000 0.00247 0.00247 2.59681 R4 2.75549 0.00033 0.00000 -0.00080 -0.00080 2.75469 R5 2.59266 0.00044 0.00000 0.00210 0.00210 2.59477 R6 2.55973 -0.00021 0.00000 0.00043 0.00043 2.56016 R7 2.05967 0.00001 0.00000 -0.00003 -0.00003 2.05964 R8 2.73709 0.00014 0.00000 -0.00052 -0.00052 2.73657 R9 2.05892 0.00001 0.00000 0.00004 0.00004 2.05897 R10 2.55968 -0.00009 0.00000 0.00059 0.00059 2.56027 R11 2.05900 -0.00001 0.00000 -0.00006 -0.00006 2.05895 R12 2.05964 0.00000 0.00000 -0.00015 -0.00015 2.05948 R13 2.04653 0.00036 0.00000 0.00129 0.00129 2.04782 R14 4.46593 0.00195 0.00000 -0.01271 -0.01271 4.45321 R15 2.05242 0.00033 0.00000 0.00021 0.00021 2.05263 R16 2.04854 0.00002 0.00000 -0.00021 -0.00021 2.04833 R17 2.05070 0.00004 0.00000 0.00003 0.00003 2.05073 R18 2.69318 -0.00006 0.00000 0.00046 0.00046 2.69363 R19 2.69056 0.00004 0.00000 0.00033 0.00033 2.69088 A1 2.05901 -0.00022 0.00000 0.00111 0.00110 2.06012 A2 2.08849 0.00099 0.00000 -0.00146 -0.00147 2.08703 A3 2.11980 -0.00071 0.00000 -0.00019 -0.00019 2.11961 A4 2.05755 -0.00007 0.00000 0.00023 0.00023 2.05777 A5 2.09327 0.00020 0.00000 -0.00140 -0.00141 2.09187 A6 2.11552 -0.00007 0.00000 0.00168 0.00168 2.11720 A7 2.12003 0.00006 0.00000 -0.00054 -0.00054 2.11949 A8 2.04376 -0.00003 0.00000 0.00052 0.00052 2.04428 A9 2.11927 -0.00004 0.00000 -0.00001 -0.00001 2.11926 A10 2.10495 0.00003 0.00000 0.00016 0.00016 2.10512 A11 2.12289 -0.00001 0.00000 -0.00040 -0.00040 2.12250 A12 2.05534 -0.00002 0.00000 0.00023 0.00023 2.05557 A13 2.10484 0.00006 0.00000 -0.00007 -0.00007 2.10477 A14 2.05532 -0.00003 0.00000 0.00031 0.00031 2.05563 A15 2.12302 -0.00003 0.00000 -0.00024 -0.00024 2.12278 A16 2.11973 0.00013 0.00000 -0.00085 -0.00085 2.11888 A17 2.04350 -0.00007 0.00000 0.00089 0.00089 2.04439 A18 2.11982 -0.00007 0.00000 0.00001 0.00001 2.11983 A19 2.12331 -0.00054 0.00000 -0.00690 -0.00691 2.11640 A20 1.59646 0.00154 0.00000 0.00312 0.00312 1.59958 A21 2.16289 0.00020 0.00000 0.00204 0.00202 2.16491 A22 1.97825 -0.00089 0.00000 0.00052 0.00052 1.97877 A23 1.94824 0.00012 0.00000 0.00223 0.00222 1.95046 A24 1.43698 -0.00005 0.00000 0.00555 0.00554 1.44252 A25 2.11584 0.00017 0.00000 -0.00043 -0.00043 2.11541 A26 2.16959 -0.00005 0.00000 0.00059 0.00058 2.17017 A27 1.95023 0.00005 0.00000 -0.00217 -0.00218 1.94805 A28 1.86368 0.00007 0.00000 0.00299 0.00299 1.86667 A29 1.98284 0.00030 0.00000 0.00085 0.00085 1.98369 A30 2.25080 -0.00030 0.00000 -0.00448 -0.00448 2.24633 D1 0.02095 -0.00019 0.00000 -0.00330 -0.00330 0.01765 D2 2.96877 0.00014 0.00000 -0.00023 -0.00024 2.96854 D3 -2.93295 -0.00049 0.00000 -0.00010 -0.00010 -2.93305 D4 0.01487 -0.00016 0.00000 0.00297 0.00296 0.01783 D5 -0.00661 0.00018 0.00000 0.00392 0.00392 -0.00268 D6 3.11772 0.00013 0.00000 0.00711 0.00711 3.12483 D7 2.94375 0.00067 0.00000 0.00053 0.00052 2.94427 D8 -0.21511 0.00062 0.00000 0.00371 0.00371 -0.21140 D9 2.86959 0.00055 0.00000 -0.00771 -0.00772 2.86187 D10 0.79640 0.00074 0.00000 -0.00805 -0.00805 0.78836 D11 -0.63031 -0.00022 0.00000 -0.01672 -0.01672 -0.64703 D12 -0.07760 0.00018 0.00000 -0.00454 -0.00454 -0.08214 D13 -2.15079 0.00037 0.00000 -0.00488 -0.00487 -2.15566 D14 2.70568 -0.00059 0.00000 -0.01354 -0.01354 2.69214 D15 -0.02602 0.00013 0.00000 0.00189 0.00189 -0.02414 D16 3.13252 0.00008 0.00000 0.00365 0.00365 3.13616 D17 -2.97125 -0.00023 0.00000 -0.00086 -0.00086 -2.97211 D18 0.18729 -0.00029 0.00000 0.00090 0.00090 0.18819 D19 -2.86420 -0.00013 0.00000 -0.00453 -0.00453 -2.86873 D20 0.63105 -0.00075 0.00000 0.00314 0.00313 0.63419 D21 0.07706 0.00022 0.00000 -0.00154 -0.00154 0.07553 D22 -2.71088 -0.00041 0.00000 0.00613 0.00613 -2.70475 D23 0.01573 -0.00005 0.00000 -0.00081 -0.00081 0.01492 D24 -3.12564 -0.00005 0.00000 -0.00067 -0.00067 -3.12631 D25 3.13964 0.00000 0.00000 -0.00264 -0.00264 3.13700 D26 -0.00173 0.00000 0.00000 -0.00250 -0.00250 -0.00423 D27 -0.00019 0.00004 0.00000 0.00130 0.00130 0.00110 D28 3.14149 0.00005 0.00000 -0.00060 -0.00060 3.14089 D29 3.14118 0.00004 0.00000 0.00116 0.00116 -3.14084 D30 -0.00032 0.00005 0.00000 -0.00074 -0.00074 -0.00106 D31 -0.00422 -0.00010 0.00000 -0.00290 -0.00290 -0.00712 D32 -3.12779 -0.00005 0.00000 -0.00624 -0.00623 -3.13402 D33 3.13728 -0.00012 0.00000 -0.00093 -0.00093 3.13636 D34 0.01371 -0.00006 0.00000 -0.00426 -0.00426 0.00945 D35 -2.70968 0.00021 0.00000 0.00532 0.00531 -2.70437 D36 0.98946 0.00025 0.00000 0.00782 0.00781 0.99727 D37 1.38043 0.00028 0.00000 0.01131 0.01131 1.39173 D38 -1.20362 0.00032 0.00000 0.01380 0.01381 -1.18981 D39 -0.54466 0.00019 0.00000 0.00660 0.00660 -0.53806 D40 -3.12870 0.00023 0.00000 0.00909 0.00910 -3.11960 Item Value Threshold Converged? Maximum Force 0.001952 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.021447 0.001800 NO RMS Displacement 0.006073 0.001200 NO Predicted change in Energy= 1.152412D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682477 0.704569 0.495024 2 6 0 -0.806898 -0.748256 0.412142 3 6 0 -2.036838 -1.296846 -0.145743 4 6 0 -3.049265 -0.492820 -0.550666 5 6 0 -2.929930 0.947334 -0.456837 6 6 0 -1.803061 1.515200 0.036389 7 6 0 0.539444 1.265620 0.778706 8 6 0 0.290250 -1.542273 0.638386 9 1 0 -2.114165 -2.382317 -0.206474 10 1 0 -3.975338 -0.900296 -0.955007 11 1 0 -3.771879 1.549830 -0.796303 12 1 0 -1.700932 2.597026 0.119788 13 1 0 0.730937 2.316923 0.598688 14 1 0 0.298463 -2.585680 0.344885 15 16 0 1.625169 -0.158219 -0.753340 16 8 0 2.980345 -0.272146 -0.326361 17 8 0 1.114041 -0.066957 -2.079261 18 1 0 1.258540 0.838351 1.471663 19 1 0 1.060931 -1.327139 1.371479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460497 0.000000 3 C 2.500108 1.457717 0.000000 4 C 2.851122 2.453662 1.354780 0.000000 5 C 2.452758 2.852616 2.435311 1.448133 0.000000 6 C 1.457113 2.501352 2.827618 2.435118 1.354835 7 C 1.374170 2.450041 3.749409 4.211672 3.696543 8 C 2.452559 1.373092 2.467880 3.696966 4.215117 9 H 3.474291 2.182152 1.089915 2.136136 3.437256 10 H 3.939685 3.454160 2.137742 1.089559 2.180548 11 H 3.453462 3.941148 3.396639 2.180579 1.089548 12 H 2.181615 3.475008 3.917343 3.437246 2.136450 13 H 2.146665 3.434393 4.612384 4.848257 4.048686 14 H 3.436644 2.145337 2.712092 4.048378 4.852574 15 S 2.761891 2.760696 3.882775 4.690775 4.696710 16 O 3.878776 3.887837 5.123939 6.037815 6.036183 17 O 3.232595 3.218892 3.896043 4.455455 4.473784 18 H 2.176986 2.811751 4.246715 4.941560 4.612404 19 H 2.816999 2.178122 3.449500 4.613507 4.943980 6 7 8 9 10 6 C 0.000000 7 C 2.469951 0.000000 8 C 3.753996 2.822419 0.000000 9 H 3.917448 4.617322 2.683407 0.000000 10 H 3.396509 5.299077 4.598508 2.494123 0.000000 11 H 2.137947 4.598797 5.302860 4.307863 2.463676 12 H 1.089832 2.688140 4.622504 5.007101 4.308059 13 H 2.716632 1.083658 3.884478 5.552094 5.908764 14 H 4.618310 3.883140 1.083932 2.483170 4.774475 15 S 3.895737 2.356540 2.373713 4.385007 5.653054 16 O 5.119294 3.089319 3.127390 5.515544 7.012224 17 O 3.935566 3.205292 3.200124 4.391985 5.278274 18 H 3.448411 1.086207 2.701723 4.956207 6.025371 19 H 4.250154 2.710300 1.085199 3.699266 5.564057 11 12 13 14 15 11 H 0.000000 12 H 2.494928 0.000000 13 H 4.775959 2.494351 0.000000 14 H 5.913750 5.559558 4.928180 0.000000 15 S 5.661042 4.406435 2.958709 2.976376 0.000000 16 O 7.009491 5.508679 3.552299 3.604927 1.425410 17 O 5.303979 4.456085 3.605699 3.589654 1.423955 18 H 5.563721 3.698510 1.796281 3.730330 2.465402 19 H 6.027626 4.959202 3.739691 1.794206 2.489899 16 17 18 19 16 O 0.000000 17 O 2.568629 0.000000 18 H 2.725932 3.667360 0.000000 19 H 2.771249 3.674029 2.176794 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652361 -0.740553 0.650404 2 6 0 0.652583 0.719798 0.671073 3 6 0 1.791049 1.410239 0.077670 4 6 0 2.833649 0.726946 -0.452919 5 6 0 2.838241 -0.721151 -0.462058 6 6 0 1.799179 -1.417305 0.058803 7 6 0 -0.496734 -1.423261 0.969519 8 6 0 -0.486211 1.398518 1.028660 9 1 0 1.775759 2.499903 0.095321 10 1 0 3.692422 1.240149 -0.884510 11 1 0 3.699736 -1.223461 -0.900951 12 1 0 1.791138 -2.507086 0.065605 13 1 0 -0.614923 -2.471730 0.722418 14 1 0 -0.599785 2.455518 0.817092 15 16 0 -1.800874 0.006912 -0.374766 16 8 0 -3.126808 -0.026628 0.147314 17 8 0 -1.380176 0.054098 -1.734338 18 1 0 -1.196637 -1.109568 1.738661 19 1 0 -1.182552 1.066529 1.791909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9988514 0.7061096 0.6598546 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 338.0182886542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000879 -0.000100 -0.000442 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.407249604359E-02 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000302449 -0.000529136 -0.000476886 2 6 -0.000720372 0.000702487 -0.000647224 3 6 -0.000220964 -0.000027290 0.000611785 4 6 -0.000080078 0.000090075 0.000090631 5 6 -0.000150855 -0.000092808 0.000148591 6 6 0.000130665 -0.000020069 -0.000096519 7 6 0.000218402 0.000275566 0.000805343 8 6 0.000679458 -0.000727389 0.000260665 9 1 0.000095913 0.000006449 -0.000204257 10 1 0.000020972 0.000016005 -0.000060224 11 1 -0.000068780 -0.000014716 0.000162863 12 1 0.000113786 0.000019153 -0.000254548 13 1 -0.000011669 0.000181930 -0.000119555 14 1 0.000057265 -0.000050919 -0.000260463 15 16 -0.000171380 -0.000399465 -0.000309808 16 8 0.000059191 -0.000194365 0.000019136 17 8 0.000305900 0.000170214 -0.000259846 18 1 -0.000042794 0.000324643 0.000458195 19 1 0.000087788 0.000269636 0.000132120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805343 RMS 0.000313602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000974765 RMS 0.000218423 Search for a saddle point. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05749 0.00622 0.00949 0.01366 0.01522 Eigenvalues --- 0.01659 0.01890 0.02254 0.02707 0.03033 Eigenvalues --- 0.03322 0.03818 0.04187 0.04536 0.04845 Eigenvalues --- 0.06348 0.08577 0.09711 0.10368 0.10839 Eigenvalues --- 0.10917 0.11096 0.11330 0.12732 0.15184 Eigenvalues --- 0.15583 0.15627 0.16271 0.17541 0.17836 Eigenvalues --- 0.22932 0.24999 0.25887 0.26177 0.26575 Eigenvalues --- 0.26798 0.27286 0.27715 0.28198 0.28646 Eigenvalues --- 0.31287 0.42455 0.45161 0.48173 0.48966 Eigenvalues --- 0.52629 0.53227 0.53960 0.55872 0.67064 Eigenvalues --- 0.73042 Eigenvectors required to have negative eigenvalues: D11 D10 D20 D22 R14 1 0.35874 0.33068 -0.32651 -0.30487 0.28153 D9 D38 D14 D13 A30 1 0.24376 -0.23552 0.23463 0.20657 0.15773 RFO step: Lambda0=9.025813495D-07 Lambda=-1.07790600D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01665361 RMS(Int)= 0.00014980 Iteration 2 RMS(Cart)= 0.00018884 RMS(Int)= 0.00002652 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75994 -0.00019 0.00000 -0.00164 -0.00163 2.75831 R2 2.75354 -0.00002 0.00000 -0.00042 -0.00042 2.75313 R3 2.59681 0.00059 0.00000 0.00268 0.00268 2.59949 R4 2.75469 -0.00002 0.00000 -0.00261 -0.00260 2.75208 R5 2.59477 0.00097 0.00000 0.00718 0.00718 2.60195 R6 2.56016 0.00005 0.00000 0.00171 0.00171 2.56187 R7 2.05964 0.00000 0.00000 -0.00006 -0.00006 2.05958 R8 2.73657 -0.00008 0.00000 -0.00169 -0.00170 2.73487 R9 2.05897 0.00000 0.00000 0.00001 0.00001 2.05898 R10 2.56027 0.00009 0.00000 0.00149 0.00148 2.56175 R11 2.05895 -0.00001 0.00000 -0.00007 -0.00007 2.05888 R12 2.05948 0.00001 0.00000 -0.00017 -0.00017 2.05931 R13 2.04782 0.00019 0.00000 -0.00001 -0.00001 2.04781 R14 4.45321 0.00070 0.00000 0.02070 0.02070 4.47391 R15 2.05263 0.00014 0.00000 -0.00037 -0.00037 2.05226 R16 2.04833 0.00012 0.00000 -0.00097 -0.00097 2.04736 R17 2.05073 0.00021 0.00000 0.00123 0.00123 2.05196 R18 2.69363 0.00008 0.00000 -0.00026 -0.00026 2.69338 R19 2.69088 0.00014 0.00000 -0.00065 -0.00065 2.69023 A1 2.06012 -0.00006 0.00000 -0.00100 -0.00103 2.05909 A2 2.08703 -0.00012 0.00000 0.00925 0.00921 2.09624 A3 2.11961 0.00022 0.00000 -0.00526 -0.00532 2.11429 A4 2.05777 0.00012 0.00000 0.00189 0.00190 2.05968 A5 2.09187 -0.00038 0.00000 -0.00317 -0.00319 2.08868 A6 2.11720 0.00027 0.00000 0.00218 0.00217 2.11937 A7 2.11949 -0.00004 0.00000 -0.00059 -0.00061 2.11888 A8 2.04428 0.00001 0.00000 0.00089 0.00087 2.04515 A9 2.11926 0.00003 0.00000 -0.00012 -0.00014 2.11913 A10 2.10512 -0.00003 0.00000 -0.00029 -0.00031 2.10480 A11 2.12250 0.00003 0.00000 -0.00039 -0.00038 2.12211 A12 2.05557 0.00000 0.00000 0.00069 0.00070 2.05627 A13 2.10477 0.00000 0.00000 -0.00010 -0.00015 2.10462 A14 2.05563 -0.00001 0.00000 0.00055 0.00054 2.05617 A15 2.12278 0.00001 0.00000 -0.00043 -0.00045 2.12233 A16 2.11888 0.00002 0.00000 0.00009 0.00008 2.11896 A17 2.04439 -0.00001 0.00000 0.00058 0.00058 2.04496 A18 2.11983 -0.00001 0.00000 -0.00063 -0.00063 2.11920 A19 2.11640 0.00014 0.00000 -0.00150 -0.00149 2.11490 A20 1.59958 -0.00004 0.00000 -0.00451 -0.00450 1.59509 A21 2.16491 -0.00014 0.00000 0.00405 0.00404 2.16895 A22 1.97877 -0.00002 0.00000 0.00947 0.00947 1.98824 A23 1.95046 -0.00009 0.00000 -0.00280 -0.00279 1.94767 A24 1.44252 0.00028 0.00000 -0.00260 -0.00258 1.43993 A25 2.11541 0.00012 0.00000 0.00016 0.00014 2.11555 A26 2.17017 -0.00026 0.00000 -0.00515 -0.00517 2.16499 A27 1.94805 0.00020 0.00000 0.00117 0.00115 1.94920 A28 1.86667 0.00009 0.00000 0.00507 0.00499 1.87166 A29 1.98369 0.00023 0.00000 0.00820 0.00812 1.99181 A30 2.24633 -0.00028 0.00000 -0.00037 -0.00047 2.24585 D1 0.01765 -0.00021 0.00000 -0.00204 -0.00204 0.01561 D2 2.96854 -0.00010 0.00000 0.00343 0.00343 2.97197 D3 -2.93305 -0.00043 0.00000 -0.01864 -0.01870 -2.95175 D4 0.01783 -0.00032 0.00000 -0.01317 -0.01323 0.00461 D5 -0.00268 0.00028 0.00000 0.00852 0.00852 0.00584 D6 3.12483 0.00014 0.00000 0.01082 0.01084 3.13568 D7 2.94427 0.00047 0.00000 0.02712 0.02704 2.97131 D8 -0.21140 0.00032 0.00000 0.02942 0.02936 -0.18204 D9 2.86187 0.00008 0.00000 0.01074 0.01075 2.87262 D10 0.78836 0.00008 0.00000 0.00287 0.00287 0.79123 D11 -0.64703 -0.00023 0.00000 0.00933 0.00934 -0.63769 D12 -0.08214 -0.00011 0.00000 -0.00699 -0.00700 -0.08914 D13 -2.15566 -0.00011 0.00000 -0.01486 -0.01487 -2.17053 D14 2.69214 -0.00043 0.00000 -0.00840 -0.00841 2.68373 D15 -0.02414 0.00004 0.00000 0.00307 0.00306 -0.02108 D16 3.13616 -0.00006 0.00000 -0.00749 -0.00749 3.12867 D17 -2.97211 0.00000 0.00000 -0.00188 -0.00191 -2.97402 D18 0.18819 -0.00010 0.00000 -0.01243 -0.01245 0.17573 D19 -2.86873 0.00014 0.00000 -0.00068 -0.00068 -2.86940 D20 0.63419 -0.00010 0.00000 0.01251 0.01250 0.64669 D21 0.07553 0.00023 0.00000 0.00493 0.00493 0.08046 D22 -2.70475 0.00000 0.00000 0.01811 0.01811 -2.68664 D23 0.01492 0.00007 0.00000 -0.00988 -0.00987 0.00504 D24 -3.12631 -0.00002 0.00000 -0.01197 -0.01196 -3.13827 D25 3.13700 0.00017 0.00000 0.00114 0.00113 3.13813 D26 -0.00423 0.00008 0.00000 -0.00095 -0.00096 -0.00519 D27 0.00110 -0.00001 0.00000 0.01626 0.01627 0.01737 D28 3.14089 0.00000 0.00000 0.02905 0.02904 -3.11326 D29 -3.14084 0.00008 0.00000 0.01828 0.01828 -3.12256 D30 -0.00106 0.00009 0.00000 0.03106 0.03106 0.03000 D31 -0.00712 -0.00017 0.00000 -0.01543 -0.01545 -0.02257 D32 -3.13402 -0.00002 0.00000 -0.01785 -0.01788 3.13129 D33 3.13636 -0.00019 0.00000 -0.02872 -0.02872 3.10764 D34 0.00945 -0.00003 0.00000 -0.03113 -0.03114 -0.02169 D35 -2.70437 0.00028 0.00000 0.02511 0.02512 -2.67924 D36 0.99727 0.00035 0.00000 0.00865 0.00862 1.00589 D37 1.39173 0.00015 0.00000 0.02606 0.02608 1.41782 D38 -1.18981 0.00022 0.00000 0.00960 0.00958 -1.18023 D39 -0.53806 0.00013 0.00000 0.02995 0.02998 -0.50808 D40 -3.11960 0.00020 0.00000 0.01349 0.01348 -3.10612 Item Value Threshold Converged? Maximum Force 0.000975 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.074678 0.001800 NO RMS Displacement 0.016654 0.001200 NO Predicted change in Energy=-5.406832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680721 0.703385 0.482003 2 6 0 -0.808627 -0.748416 0.401713 3 6 0 -2.042130 -1.297183 -0.144414 4 6 0 -3.056561 -0.492306 -0.545638 5 6 0 -2.938170 0.946711 -0.447178 6 6 0 -1.803081 1.514448 0.029213 7 6 0 0.536028 1.273627 0.776272 8 6 0 0.292839 -1.543233 0.627267 9 1 0 -2.118201 -2.382451 -0.209592 10 1 0 -3.981874 -0.899707 -0.951804 11 1 0 -3.791195 1.549324 -0.757411 12 1 0 -1.695672 2.596550 0.100306 13 1 0 0.718447 2.327510 0.602024 14 1 0 0.300989 -2.586956 0.336811 15 16 0 1.641295 -0.157341 -0.752039 16 8 0 2.986629 -0.297003 -0.302622 17 8 0 1.153558 -0.071186 -2.086712 18 1 0 1.256412 0.852944 1.471609 19 1 0 1.057371 -1.326815 1.367349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459634 0.000000 3 C 2.499620 1.456341 0.000000 4 C 2.851375 2.452809 1.355684 0.000000 5 C 2.453296 2.851144 2.435079 1.447232 0.000000 6 C 1.456892 2.499650 2.827112 2.434898 1.355619 7 C 1.375590 2.457041 3.755479 4.215764 3.697804 8 C 2.452797 1.376894 2.471460 3.701167 4.218254 9 H 3.473764 2.181456 1.089882 2.136842 3.436875 10 H 3.939964 3.453172 2.138335 1.089565 2.180189 11 H 3.453521 3.939402 3.396704 2.180089 1.089514 12 H 2.181718 3.473685 3.916768 3.436611 2.136706 13 H 2.147058 3.439971 4.616963 4.849658 4.047009 14 H 3.436740 2.148417 2.717591 4.054556 4.857324 15 S 2.766851 2.771756 3.903340 4.714303 4.720526 16 O 3.881477 3.886365 5.129698 6.051227 6.055655 17 O 3.250051 3.240536 3.935481 4.503039 4.523983 18 H 2.180406 2.823723 4.256166 4.947799 4.613572 19 H 2.815406 2.179208 3.448653 4.613064 4.942244 6 7 8 9 10 6 C 0.000000 7 C 2.467291 0.000000 8 C 3.754992 2.831262 0.000000 9 H 3.916906 4.624259 2.686585 0.000000 10 H 3.396716 5.302930 4.602257 2.494531 0.000000 11 H 2.138362 4.599245 5.306654 4.307884 2.464123 12 H 1.089741 2.680958 4.622733 5.006497 4.307839 13 H 2.710588 1.083655 3.894153 5.557790 5.909512 14 H 4.619875 3.892618 1.083416 2.488546 4.780195 15 S 3.907551 2.367492 2.375186 4.402178 5.675477 16 O 5.131548 3.104245 3.110351 5.515164 7.024580 17 O 3.966496 3.222816 3.205221 4.423792 5.324203 18 H 3.446533 1.086011 2.717176 4.968121 6.031945 19 H 4.248008 2.717254 1.085849 3.699375 5.563712 11 12 13 14 15 11 H 0.000000 12 H 2.494711 0.000000 13 H 4.773941 2.480337 0.000000 14 H 5.920482 5.559796 4.939290 0.000000 15 S 5.694268 4.409734 2.976511 2.980778 0.000000 16 O 7.039507 5.518962 3.584843 3.586840 1.425274 17 O 5.370632 4.474145 3.629375 3.595753 1.423609 18 H 5.561638 3.692618 1.794416 3.746133 2.472533 19 H 6.024564 4.957563 3.748957 1.795015 2.490068 16 17 18 19 16 O 0.000000 17 O 2.567901 0.000000 18 H 2.732018 3.677804 0.000000 19 H 2.751609 3.676465 2.191308 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656754 -0.739883 0.635532 2 6 0 0.657766 0.719527 0.661108 3 6 0 1.798855 1.412983 0.079764 4 6 0 2.844855 0.731828 -0.449189 5 6 0 2.853555 -0.715360 -0.456313 6 6 0 1.806816 -1.413936 0.047701 7 6 0 -0.484100 -1.434938 0.963555 8 6 0 -0.486600 1.395755 1.020248 9 1 0 1.779814 2.502591 0.095035 10 1 0 3.701452 1.247541 -0.882126 11 1 0 3.728938 -1.216390 -0.868275 12 1 0 1.794874 -2.503588 0.040622 13 1 0 -0.590660 -2.485378 0.719570 14 1 0 -0.602184 2.453002 0.813705 15 16 0 -1.811672 0.000103 -0.371820 16 8 0 -3.127956 -0.012261 0.174666 17 8 0 -1.416176 0.054244 -1.738317 18 1 0 -1.184746 -1.130883 1.735608 19 1 0 -1.175093 1.059735 1.789751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0013087 0.7011728 0.6547156 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 337.6498824975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000866 -0.001625 -0.000563 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.407388080157E-02 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001112318 0.001006723 0.000677490 2 6 0.003629955 -0.001176807 0.000320522 3 6 -0.000539476 0.000239178 -0.001022937 4 6 0.000346235 -0.000873922 0.000539984 5 6 0.000251874 0.000689347 0.001133373 6 6 -0.000721779 -0.000241859 -0.001044339 7 6 -0.001287335 -0.001133108 0.000440603 8 6 -0.002529139 0.001759388 0.000516627 9 1 0.000008464 0.000000311 -0.000009335 10 1 -0.000091017 -0.000004296 0.000233562 11 1 0.000252726 0.000028146 -0.000629785 12 1 -0.000101634 0.000046202 0.000162254 13 1 0.000069975 0.000057466 -0.000452944 14 1 0.000077820 0.000031646 -0.000469149 15 16 -0.000666835 -0.001112922 0.000146014 16 8 0.000247253 0.000153158 0.000122745 17 8 0.000043882 0.000368487 -0.000238495 18 1 -0.000212878 -0.000109065 0.000062369 19 1 0.000109593 0.000271927 -0.000488558 ------------------------------------------------------------------- Cartesian Forces: Max 0.003629955 RMS 0.000834764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003136405 RMS 0.000629813 Search for a saddle point. Step number 38 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06077 0.00417 0.00933 0.01184 0.01508 Eigenvalues --- 0.01569 0.01870 0.02223 0.02698 0.02939 Eigenvalues --- 0.03193 0.03643 0.04128 0.04583 0.04892 Eigenvalues --- 0.06366 0.08587 0.09670 0.10377 0.10869 Eigenvalues --- 0.10919 0.11097 0.11331 0.12768 0.15174 Eigenvalues --- 0.15586 0.15631 0.16264 0.17489 0.17814 Eigenvalues --- 0.22894 0.24997 0.25870 0.26177 0.26576 Eigenvalues --- 0.26814 0.27257 0.27708 0.28197 0.28604 Eigenvalues --- 0.31219 0.42423 0.45487 0.48235 0.48974 Eigenvalues --- 0.52616 0.53219 0.53950 0.55896 0.67471 Eigenvalues --- 0.73170 Eigenvectors required to have negative eigenvalues: D20 D10 D22 D11 D13 1 -0.38106 0.36316 -0.34429 0.31350 0.25424 D9 D14 D38 R14 A22 1 0.24008 0.20458 -0.20214 0.18766 -0.17294 RFO step: Lambda0=6.504773098D-06 Lambda=-1.01051367D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00766113 RMS(Int)= 0.00002444 Iteration 2 RMS(Cart)= 0.00003473 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75831 -0.00095 0.00000 0.00076 0.00076 2.75907 R2 2.75313 0.00032 0.00000 0.00122 0.00122 2.75435 R3 2.59949 -0.00232 0.00000 -0.00490 -0.00490 2.59459 R4 2.75208 0.00030 0.00000 0.00243 0.00243 2.75451 R5 2.60195 -0.00314 0.00000 -0.00618 -0.00618 2.59577 R6 2.56187 -0.00059 0.00000 -0.00212 -0.00212 2.55975 R7 2.05958 0.00000 0.00000 0.00004 0.00004 2.05962 R8 2.73487 0.00064 0.00000 0.00188 0.00188 2.73675 R9 2.05898 -0.00001 0.00000 0.00001 0.00001 2.05899 R10 2.56175 -0.00061 0.00000 -0.00219 -0.00219 2.55956 R11 2.05888 0.00000 0.00000 0.00007 0.00007 2.05895 R12 2.05931 0.00005 0.00000 0.00023 0.00023 2.05954 R13 2.04781 0.00014 0.00000 0.00052 0.00052 2.04833 R14 4.47391 0.00016 0.00000 0.00561 0.00561 4.47952 R15 2.05226 -0.00006 0.00000 -0.00071 -0.00071 2.05155 R16 2.04736 0.00010 0.00000 0.00119 0.00119 2.04855 R17 2.05196 -0.00020 0.00000 0.00001 0.00001 2.05197 R18 2.69338 0.00026 0.00000 0.00072 0.00072 2.69410 R19 2.69023 0.00023 0.00000 0.00085 0.00085 2.69109 A1 2.05909 0.00037 0.00000 0.00031 0.00030 2.05939 A2 2.09624 -0.00242 0.00000 -0.00602 -0.00602 2.09022 A3 2.11429 0.00202 0.00000 0.00493 0.00493 2.11922 A4 2.05968 0.00002 0.00000 -0.00118 -0.00118 2.05850 A5 2.08868 -0.00058 0.00000 0.00284 0.00284 2.09152 A6 2.11937 0.00055 0.00000 -0.00214 -0.00214 2.11723 A7 2.11888 -0.00018 0.00000 0.00046 0.00045 2.11933 A8 2.04515 0.00008 0.00000 -0.00063 -0.00063 2.04452 A9 2.11913 0.00009 0.00000 0.00014 0.00014 2.11927 A10 2.10480 0.00009 0.00000 0.00021 0.00021 2.10501 A11 2.12211 -0.00004 0.00000 0.00045 0.00045 2.12257 A12 2.05627 -0.00005 0.00000 -0.00066 -0.00066 2.05561 A13 2.10462 0.00002 0.00000 0.00010 0.00010 2.10472 A14 2.05617 0.00000 0.00000 -0.00056 -0.00056 2.05561 A15 2.12233 -0.00001 0.00000 0.00051 0.00050 2.12284 A16 2.11896 -0.00032 0.00000 0.00018 0.00018 2.11914 A17 2.04496 0.00020 0.00000 -0.00080 -0.00080 2.04417 A18 2.11920 0.00012 0.00000 0.00060 0.00060 2.11980 A19 2.11490 0.00045 0.00000 0.00025 0.00023 2.11514 A20 1.59509 -0.00143 0.00000 -0.00324 -0.00324 1.59184 A21 2.16895 -0.00034 0.00000 0.00199 0.00198 2.17093 A22 1.98824 0.00063 0.00000 -0.00414 -0.00414 1.98410 A23 1.94767 0.00007 0.00000 0.00044 0.00043 1.94810 A24 1.43993 0.00032 0.00000 0.00026 0.00027 1.44020 A25 2.11555 -0.00003 0.00000 -0.00020 -0.00021 2.11534 A26 2.16499 0.00008 0.00000 0.00236 0.00235 2.16735 A27 1.94920 0.00018 0.00000 0.00000 -0.00001 1.94919 A28 1.87166 -0.00024 0.00000 -0.00050 -0.00051 1.87115 A29 1.99181 -0.00029 0.00000 -0.00325 -0.00326 1.98855 A30 2.24585 0.00016 0.00000 -0.00011 -0.00012 2.24574 D1 0.01561 -0.00024 0.00000 -0.00461 -0.00461 0.01100 D2 2.97197 -0.00029 0.00000 -0.00769 -0.00769 2.96428 D3 -2.95175 -0.00021 0.00000 -0.00016 -0.00017 -2.95193 D4 0.00461 -0.00026 0.00000 -0.00324 -0.00325 0.00135 D5 0.00584 0.00043 0.00000 0.00349 0.00349 0.00933 D6 3.13568 0.00023 0.00000 0.00195 0.00195 3.13763 D7 2.97131 -0.00006 0.00000 -0.00216 -0.00218 2.96913 D8 -0.18204 -0.00027 0.00000 -0.00371 -0.00372 -0.18576 D9 2.87262 -0.00068 0.00000 -0.00381 -0.00381 2.86881 D10 0.79123 -0.00061 0.00000 0.00346 0.00346 0.79469 D11 -0.63769 -0.00005 0.00000 0.00551 0.00551 -0.63218 D12 -0.08914 -0.00046 0.00000 0.00130 0.00130 -0.08784 D13 -2.17053 -0.00040 0.00000 0.00857 0.00857 -2.16196 D14 2.68373 0.00017 0.00000 0.01062 0.01062 2.69436 D15 -0.02108 -0.00015 0.00000 0.00026 0.00026 -0.02082 D16 3.12867 0.00001 0.00000 0.00414 0.00414 3.13281 D17 -2.97402 0.00002 0.00000 0.00284 0.00283 -2.97118 D18 0.17573 0.00018 0.00000 0.00672 0.00671 0.18245 D19 -2.86940 0.00043 0.00000 0.00463 0.00463 -2.86477 D20 0.64669 -0.00037 0.00000 -0.00264 -0.00264 0.64404 D21 0.08046 0.00032 0.00000 0.00157 0.00157 0.08203 D22 -2.68664 -0.00048 0.00000 -0.00570 -0.00570 -2.69234 D23 0.00504 0.00037 0.00000 0.00533 0.00533 0.01037 D24 -3.13827 0.00017 0.00000 0.00605 0.00605 -3.13222 D25 3.13813 0.00020 0.00000 0.00128 0.00128 3.13941 D26 -0.00519 0.00000 0.00000 0.00201 0.00200 -0.00318 D27 0.01737 -0.00018 0.00000 -0.00656 -0.00656 0.01081 D28 -3.11326 -0.00050 0.00000 -0.01216 -0.01216 -3.12542 D29 -3.12256 0.00002 0.00000 -0.00726 -0.00726 -3.12982 D30 0.03000 -0.00030 0.00000 -0.01286 -0.01286 0.01714 D31 -0.02257 -0.00023 0.00000 0.00200 0.00199 -0.02057 D32 3.13129 -0.00002 0.00000 0.00362 0.00361 3.13490 D33 3.10764 0.00010 0.00000 0.00780 0.00780 3.11544 D34 -0.02169 0.00032 0.00000 0.00942 0.00942 -0.01227 D35 -2.67924 -0.00010 0.00000 -0.00413 -0.00412 -2.68336 D36 1.00589 0.00034 0.00000 0.00112 0.00112 1.00701 D37 1.41782 -0.00003 0.00000 -0.00118 -0.00118 1.41664 D38 -1.18023 0.00041 0.00000 0.00407 0.00406 -1.17617 D39 -0.50808 -0.00026 0.00000 -0.00167 -0.00167 -0.50975 D40 -3.10612 0.00018 0.00000 0.00357 0.00357 -3.10256 Item Value Threshold Converged? Maximum Force 0.003136 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.032073 0.001800 NO RMS Displacement 0.007662 0.001200 NO Predicted change in Energy=-4.733665D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681484 0.706504 0.487510 2 6 0 -0.805636 -0.745982 0.406447 3 6 0 -2.038489 -1.296541 -0.142761 4 6 0 -3.052744 -0.493930 -0.545177 5 6 0 -2.934669 0.946466 -0.452033 6 6 0 -1.803055 1.515748 0.027481 7 6 0 0.534375 1.271084 0.784257 8 6 0 0.293465 -1.539285 0.628910 9 1 0 -2.113858 -2.382052 -0.205026 10 1 0 -3.978961 -0.902492 -0.948121 11 1 0 -3.784354 1.547505 -0.774383 12 1 0 -1.696689 2.598118 0.097945 13 1 0 0.722060 2.324136 0.608873 14 1 0 0.302480 -2.582133 0.333029 15 16 0 1.630982 -0.160576 -0.754213 16 8 0 2.978167 -0.304016 -0.310354 17 8 0 1.138913 -0.061970 -2.086915 18 1 0 1.255306 0.846073 1.475799 19 1 0 1.061528 -1.324755 1.365890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460035 0.000000 3 C 2.500179 1.457625 0.000000 4 C 2.851379 2.453287 1.354562 0.000000 5 C 2.452992 2.852044 2.435132 1.448226 0.000000 6 C 1.457540 2.500777 2.827257 2.434844 1.354462 7 C 1.372997 2.450903 3.751225 4.213086 3.697034 8 C 2.452364 1.373623 2.468280 3.697075 4.215240 9 H 3.474261 2.182217 1.089905 2.135934 3.437117 10 H 3.939957 3.453888 2.137595 1.089570 2.180664 11 H 3.453616 3.940458 3.396409 2.180653 1.089551 12 H 2.181881 3.474501 3.917031 3.437041 2.136124 13 H 2.145087 3.435179 4.614638 4.849998 4.049095 14 H 3.436158 2.145870 2.712795 4.048378 4.852470 15 S 2.764272 2.761691 3.889641 4.700225 4.707656 16 O 3.879533 3.876377 5.116642 6.038468 6.045280 17 O 3.245313 3.235119 3.924256 4.487041 4.503760 18 H 2.178841 2.815250 4.249660 4.943606 4.613297 19 H 2.817030 2.177570 3.447742 4.611907 4.942963 6 7 8 9 10 6 C 0.000000 7 C 2.469038 0.000000 8 C 3.753710 2.824950 0.000000 9 H 3.917079 4.619223 2.683452 0.000000 10 H 3.396212 5.300544 4.598494 2.493971 0.000000 11 H 2.137649 4.599694 5.303406 4.307685 2.463848 12 H 1.089864 2.685087 4.621768 5.006787 4.307817 13 H 2.714353 1.083930 3.887173 5.554555 5.910580 14 H 4.617278 3.886471 1.084047 2.483591 4.774230 15 S 3.900477 2.370461 2.367027 4.388666 5.662111 16 O 5.126963 3.106643 3.100924 5.500732 7.011886 17 O 3.951587 3.222751 3.205144 4.416425 5.309987 18 H 3.449588 1.085636 2.707820 4.959559 6.027471 19 H 4.250368 2.711931 1.085856 3.697125 5.562327 11 12 13 14 15 11 H 0.000000 12 H 2.494612 0.000000 13 H 4.777480 2.487259 0.000000 14 H 5.914599 5.557602 4.931898 0.000000 15 S 5.678364 4.405674 2.976229 2.968324 0.000000 16 O 7.026745 5.517551 3.583599 3.572543 1.425655 17 O 5.343380 4.459856 3.624161 3.592627 1.424061 18 H 5.563587 3.698975 1.794598 3.737164 2.475364 19 H 6.026046 4.960280 3.742021 1.795537 2.484839 16 17 18 19 16 O 0.000000 17 O 2.568581 0.000000 18 H 2.735196 3.678453 0.000000 19 H 2.743211 3.677292 2.182229 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656171 -0.741684 0.642301 2 6 0 0.651384 0.718165 0.665141 3 6 0 1.790629 1.414182 0.080033 4 6 0 2.837178 0.735925 -0.448682 5 6 0 2.847859 -0.712225 -0.458974 6 6 0 1.805775 -1.412861 0.048704 7 6 0 -0.483223 -1.432223 0.974048 8 6 0 -0.491690 1.392345 1.019688 9 1 0 1.769622 2.503758 0.096573 10 1 0 3.694193 1.253115 -0.879036 11 1 0 3.719655 -1.210600 -0.881722 12 1 0 1.796304 -2.502667 0.042600 13 1 0 -0.593723 -2.482747 0.730955 14 1 0 -0.609827 2.448552 0.806077 15 16 0 -1.804664 0.001150 -0.374404 16 8 0 -3.123585 -0.008144 0.166756 17 8 0 -1.403507 0.041576 -1.740196 18 1 0 -1.185591 -1.123387 1.742101 19 1 0 -1.183761 1.058382 1.786884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9987199 0.7038333 0.6577440 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 337.8539266745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000950 0.000641 -0.000447 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.402663207018E-02 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469500 -0.000204927 0.000245963 2 6 -0.000276560 -0.000138974 -0.000575827 3 6 0.000166263 -0.000116522 -0.000219474 4 6 -0.000329039 0.000065804 0.000247435 5 6 -0.000470862 -0.000091687 0.000421815 6 6 0.000336661 0.000181245 -0.000236974 7 6 0.000337184 0.000890341 0.000445372 8 6 -0.000115861 -0.000510512 0.000685692 9 1 0.000051825 -0.000013214 -0.000048883 10 1 -0.000058408 0.000021678 0.000094131 11 1 0.000135321 -0.000004582 -0.000372404 12 1 -0.000027204 0.000019743 0.000069014 13 1 0.000065301 0.000114580 -0.000192526 14 1 0.000050550 -0.000004941 -0.000133913 15 16 0.000440449 -0.000545868 -0.000588792 16 8 -0.000013227 0.000121417 -0.000025513 17 8 0.000131893 0.000182768 0.000095206 18 1 -0.000088723 -0.000120990 0.000231355 19 1 0.000133938 0.000154641 -0.000141675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890341 RMS 0.000289609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001029529 RMS 0.000250604 Search for a saddle point. Step number 39 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06695 -0.00150 0.00877 0.01170 0.01458 Eigenvalues --- 0.01594 0.01865 0.02309 0.02681 0.02849 Eigenvalues --- 0.03159 0.03412 0.04069 0.04611 0.04871 Eigenvalues --- 0.06241 0.08583 0.09760 0.10397 0.10910 Eigenvalues --- 0.11082 0.11130 0.11330 0.12884 0.15044 Eigenvalues --- 0.15584 0.15606 0.16164 0.17457 0.17762 Eigenvalues --- 0.22962 0.24999 0.25903 0.26158 0.26572 Eigenvalues --- 0.26825 0.27250 0.27721 0.28198 0.28552 Eigenvalues --- 0.31149 0.42506 0.46757 0.48600 0.49308 Eigenvalues --- 0.52615 0.53220 0.53988 0.56088 0.68070 Eigenvalues --- 0.74046 Eigenvectors required to have negative eigenvalues: D11 D20 D10 D22 R14 1 0.34213 -0.32999 0.32485 -0.31734 0.30804 D14 D13 D9 A22 D38 1 0.27095 0.25366 0.18689 -0.17060 -0.16459 RFO step: Lambda0=8.953008109D-06 Lambda=-1.55411355D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08076616 RMS(Int)= 0.01464264 Iteration 2 RMS(Cart)= 0.01278129 RMS(Int)= 0.00081828 Iteration 3 RMS(Cart)= 0.00025799 RMS(Int)= 0.00076433 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00076433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75907 0.00059 0.00000 -0.00476 -0.00435 2.75472 R2 2.75435 0.00014 0.00000 -0.01124 -0.01096 2.74339 R3 2.59459 0.00103 0.00000 0.05747 0.05747 2.65206 R4 2.75451 0.00012 0.00000 -0.01858 -0.01851 2.73600 R5 2.59577 0.00033 0.00000 0.03825 0.03825 2.63402 R6 2.55975 0.00021 0.00000 0.01571 0.01539 2.57514 R7 2.05962 0.00001 0.00000 -0.00017 -0.00017 2.05945 R8 2.73675 -0.00001 0.00000 -0.01462 -0.01498 2.72177 R9 2.05899 0.00001 0.00000 0.00016 0.00016 2.05915 R10 2.55956 0.00032 0.00000 0.01709 0.01698 2.57654 R11 2.05895 0.00000 0.00000 -0.00023 -0.00023 2.05873 R12 2.05954 0.00002 0.00000 -0.00076 -0.00076 2.05879 R13 2.04833 0.00015 0.00000 0.00041 0.00041 2.04875 R14 4.47952 0.00074 0.00000 -0.00710 -0.00710 4.47242 R15 2.05155 0.00014 0.00000 -0.00776 -0.00776 2.04380 R16 2.04855 0.00004 0.00000 -0.00483 -0.00483 2.04372 R17 2.05197 0.00003 0.00000 0.00344 0.00344 2.05542 R18 2.69410 -0.00003 0.00000 -0.00041 -0.00041 2.69369 R19 2.69109 -0.00012 0.00000 -0.00205 -0.00205 2.68903 A1 2.05939 -0.00021 0.00000 -0.00213 -0.00472 2.05467 A2 2.09022 0.00070 0.00000 0.01648 0.01468 2.10490 A3 2.11922 -0.00047 0.00000 -0.03184 -0.03284 2.08637 A4 2.05850 0.00003 0.00000 0.00865 0.00768 2.06618 A5 2.09152 0.00008 0.00000 -0.01942 -0.01890 2.07262 A6 2.11723 -0.00008 0.00000 0.01292 0.01329 2.13053 A7 2.11933 0.00006 0.00000 -0.00221 -0.00460 2.11474 A8 2.04452 -0.00006 0.00000 0.00322 0.00346 2.04798 A9 2.11927 0.00000 0.00000 -0.00169 -0.00140 2.11787 A10 2.10501 -0.00002 0.00000 -0.00188 -0.00450 2.10051 A11 2.12257 0.00004 0.00000 -0.00275 -0.00200 2.12056 A12 2.05561 -0.00002 0.00000 0.00467 0.00542 2.06103 A13 2.10472 0.00003 0.00000 -0.00023 -0.00389 2.10083 A14 2.05561 -0.00004 0.00000 0.00441 0.00380 2.05942 A15 2.12284 0.00001 0.00000 -0.00368 -0.00429 2.11855 A16 2.11914 0.00011 0.00000 0.00002 -0.00135 2.11779 A17 2.04417 -0.00005 0.00000 0.00429 0.00495 2.04912 A18 2.11980 -0.00006 0.00000 -0.00445 -0.00380 2.11600 A19 2.11514 -0.00012 0.00000 -0.02934 -0.02950 2.08563 A20 1.59184 0.00098 0.00000 -0.00464 -0.00484 1.58700 A21 2.17093 -0.00012 0.00000 0.00051 0.00042 2.17135 A22 1.98410 -0.00064 0.00000 -0.00734 -0.00769 1.97641 A23 1.94810 0.00013 0.00000 0.03761 0.03758 1.98568 A24 1.44020 -0.00017 0.00000 -0.01016 -0.01016 1.43004 A25 2.11534 0.00005 0.00000 -0.00693 -0.00748 2.10785 A26 2.16735 -0.00001 0.00000 -0.01658 -0.01713 2.15021 A27 1.94919 0.00005 0.00000 0.00572 0.00512 1.95431 A28 1.87115 -0.00011 0.00000 0.02371 0.02364 1.89478 A29 1.98855 -0.00015 0.00000 -0.01317 -0.01324 1.97531 A30 2.24574 0.00004 0.00000 -0.03000 -0.03009 2.21564 D1 0.01100 -0.00007 0.00000 -0.11195 -0.11207 -0.10107 D2 2.96428 0.00007 0.00000 -0.09787 -0.09815 2.86613 D3 -2.95193 -0.00012 0.00000 -0.00089 0.00035 -2.95157 D4 0.00135 0.00002 0.00000 0.01320 0.01427 0.01563 D5 0.00933 0.00012 0.00000 0.03424 0.03388 0.04322 D6 3.13763 0.00000 0.00000 0.02243 0.02185 -3.12371 D7 2.96913 0.00030 0.00000 -0.07350 -0.07222 2.89691 D8 -0.18576 0.00018 0.00000 -0.08532 -0.08426 -0.27002 D9 2.86881 0.00016 0.00000 -0.09361 -0.09334 2.77547 D10 0.79469 0.00030 0.00000 -0.07090 -0.07092 0.72377 D11 -0.63218 -0.00017 0.00000 -0.05533 -0.05520 -0.68738 D12 -0.08784 0.00008 0.00000 0.01802 0.01804 -0.06980 D13 -2.16196 0.00022 0.00000 0.04074 0.04047 -2.12149 D14 2.69436 -0.00025 0.00000 0.05630 0.05618 2.75054 D15 -0.02082 -0.00006 0.00000 0.05176 0.05220 0.03138 D16 3.13281 0.00003 0.00000 0.11630 0.11665 -3.03373 D17 -2.97118 -0.00023 0.00000 0.04113 0.04146 -2.92972 D18 0.18245 -0.00013 0.00000 0.10567 0.10591 0.28835 D19 -2.86477 0.00003 0.00000 0.04177 0.04201 -2.82277 D20 0.64404 -0.00028 0.00000 0.10215 0.10219 0.74623 D21 0.08203 0.00019 0.00000 0.05571 0.05567 0.13770 D22 -2.69234 -0.00012 0.00000 0.11608 0.11585 -2.57649 D23 0.01037 0.00015 0.00000 0.08741 0.08747 0.09784 D24 -3.13222 0.00006 0.00000 0.13955 0.13949 -2.99273 D25 3.13941 0.00005 0.00000 0.02014 0.02046 -3.12331 D26 -0.00318 -0.00003 0.00000 0.07228 0.07249 0.06931 D27 0.01081 -0.00010 0.00000 -0.16991 -0.16966 -0.15886 D28 -3.12542 -0.00023 0.00000 -0.27431 -0.27424 2.88353 D29 -3.12982 -0.00002 0.00000 -0.22009 -0.21994 2.93342 D30 0.01714 -0.00015 0.00000 -0.32449 -0.32451 -0.30738 D31 -0.02057 -0.00004 0.00000 0.10553 0.10575 0.08518 D32 3.13490 0.00008 0.00000 0.11779 0.11818 -3.03011 D33 3.11544 0.00010 0.00000 0.21404 0.21395 -2.95379 D34 -0.01227 0.00022 0.00000 0.22630 0.22638 0.21410 D35 -2.68336 0.00005 0.00000 0.02267 0.02268 -2.66068 D36 1.00701 0.00032 0.00000 0.05931 0.05928 1.06629 D37 1.41664 -0.00014 0.00000 0.06118 0.06118 1.47781 D38 -1.17617 0.00013 0.00000 0.09781 0.09778 -1.07839 D39 -0.50975 -0.00020 0.00000 0.02452 0.02457 -0.48518 D40 -3.10256 0.00007 0.00000 0.06116 0.06117 -3.04139 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.489576 0.001800 NO RMS Displacement 0.089628 0.001200 NO Predicted change in Energy=-6.483952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706411 0.688694 0.543158 2 6 0 -0.816166 -0.757296 0.394636 3 6 0 -2.052740 -1.304092 -0.123157 4 6 0 -3.080000 -0.491721 -0.499655 5 6 0 -2.912854 0.938841 -0.503065 6 6 0 -1.798112 1.503889 0.041962 7 6 0 0.532700 1.286391 0.820507 8 6 0 0.328938 -1.536296 0.551960 9 1 0 -2.155913 -2.388987 -0.130649 10 1 0 -4.058525 -0.894542 -0.759600 11 1 0 -3.651536 1.538753 -1.033455 12 1 0 -1.702975 2.584735 0.140201 13 1 0 0.680913 2.336669 0.596165 14 1 0 0.366084 -2.548347 0.172497 15 16 0 1.615312 -0.157427 -0.710712 16 8 0 2.968791 -0.325762 -0.296427 17 8 0 1.140318 -0.016882 -2.044684 18 1 0 1.271732 0.876218 1.495266 19 1 0 1.057777 -1.370935 1.342209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457735 0.000000 3 C 2.495551 1.447830 0.000000 4 C 2.848642 2.448516 1.362704 0.000000 5 C 2.454699 2.842331 2.432051 1.440297 0.000000 6 C 1.451741 2.490292 2.824333 2.432909 1.363445 7 C 1.403410 2.485449 3.779630 4.237464 3.707354 8 C 2.454099 1.393863 2.486381 3.717242 4.212908 9 H 3.468023 2.175606 1.089815 2.142363 3.433087 10 H 3.929437 3.444414 2.143820 1.089655 2.177077 11 H 3.447038 3.917985 3.386231 2.175872 1.089431 12 H 2.179561 3.467036 3.913397 3.430772 2.141627 13 H 2.154832 3.443033 4.609276 4.831674 4.009662 14 H 3.430170 2.157528 2.736109 4.069028 4.834076 15 S 2.771012 2.737466 3.887758 4.711926 4.663604 16 O 3.903990 3.871652 5.118879 6.054479 6.019607 17 O 3.256559 3.213460 3.942689 4.519256 4.440518 18 H 2.203344 2.870378 4.292454 4.978809 4.637673 19 H 2.827174 2.187718 3.439052 4.613749 4.950355 6 7 8 9 10 6 C 0.000000 7 C 2.467006 0.000000 8 C 3.745286 2.842744 0.000000 9 H 3.913093 4.652067 2.714317 0.000000 10 H 3.391819 5.322832 4.624053 2.499776 0.000000 11 H 2.143110 4.583524 5.273864 4.298730 2.482248 12 H 1.089464 2.673342 4.613146 5.001642 4.296932 13 H 2.673243 1.084150 3.889177 5.559466 5.894157 14 H 4.595803 3.892671 1.081489 2.545145 4.814670 15 S 3.870136 2.366704 2.269444 4.420233 5.721726 16 O 5.117177 3.127478 3.025554 5.526931 7.065494 17 O 3.911677 3.205783 3.116010 4.489493 5.426758 18 H 3.453984 1.081532 2.756613 5.005388 6.052409 19 H 4.255744 2.758489 1.087679 3.678797 5.551675 11 12 13 14 15 11 H 0.000000 12 H 2.503685 0.000000 13 H 4.697068 2.439746 0.000000 14 H 5.856618 5.534490 4.913450 0.000000 15 S 5.542641 4.387999 2.966739 2.838507 0.000000 16 O 6.917251 5.521507 3.622106 3.454541 1.425439 17 O 5.138526 4.430175 3.567120 3.453063 1.422974 18 H 5.574223 3.688376 1.813937 3.781212 2.460246 19 H 6.023927 4.971308 3.800649 1.798045 2.449067 16 17 18 19 16 O 0.000000 17 O 2.548554 0.000000 18 H 2.744983 3.653238 0.000000 19 H 2.725709 3.648468 2.262499 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672193 -0.724092 0.690711 2 6 0 0.653451 0.732675 0.641039 3 6 0 1.804151 1.417409 0.090367 4 6 0 2.867019 0.723595 -0.405510 5 6 0 2.817341 -0.712574 -0.502499 6 6 0 1.791095 -1.406794 0.066590 7 6 0 -0.492840 -1.443494 0.998477 8 6 0 -0.538435 1.397894 0.923433 9 1 0 1.817702 2.505203 0.155315 10 1 0 3.789975 1.225687 -0.694307 11 1 0 3.565674 -1.209704 -1.118713 12 1 0 1.791231 -2.495966 0.091790 13 1 0 -0.569399 -2.485186 0.707967 14 1 0 -0.683176 2.426181 0.621283 15 16 0 -1.788957 0.001340 -0.355711 16 8 0 -3.121157 0.024352 0.150836 17 8 0 -1.393698 -0.007900 -1.722656 18 1 0 -1.216449 -1.144695 1.744682 19 1 0 -1.197263 1.117720 1.742270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0203090 0.7083203 0.6590197 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 338.2220729374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006380 0.001303 0.000841 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.643837601444E-02 A.U. after 18 cycles NFock= 17 Conv=0.35D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013003914 0.001041539 -0.003246869 2 6 0.005085885 0.007374571 0.003106944 3 6 -0.003437722 0.001791029 0.004555968 4 6 0.002195662 -0.002479575 0.002350632 5 6 0.006430286 0.001756373 -0.002814786 6 6 -0.004580431 -0.002675897 0.001769334 7 6 -0.008495787 -0.017736810 -0.014054546 8 6 0.004638867 0.010171723 -0.007358606 9 1 0.000287236 0.000153770 -0.001212545 10 1 0.001402291 -0.000231639 -0.003767960 11 1 -0.003179066 0.000785477 0.005525909 12 1 0.000765805 0.000124413 -0.002393739 13 1 0.000793581 -0.000956809 0.001958450 14 1 -0.000877392 -0.001408943 0.000120274 15 16 -0.010917814 0.001276816 0.011539079 16 8 0.001801479 -0.000041720 0.000836303 17 8 -0.000874864 0.000272013 -0.002487011 18 1 -0.002180384 0.001814442 0.003677213 19 1 -0.001861543 -0.001030773 0.001895956 ------------------------------------------------------------------- Cartesian Forces: Max 0.017736810 RMS 0.005194715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023803528 RMS 0.005372371 Search for a saddle point. Step number 40 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07566 0.00841 0.01065 0.01191 0.01460 Eigenvalues --- 0.01603 0.01876 0.02355 0.02677 0.02844 Eigenvalues --- 0.03154 0.03412 0.04109 0.04684 0.04875 Eigenvalues --- 0.06215 0.08561 0.09774 0.10370 0.10880 Eigenvalues --- 0.11052 0.11115 0.11328 0.12817 0.14979 Eigenvalues --- 0.15551 0.15602 0.16124 0.17497 0.17631 Eigenvalues --- 0.23007 0.24999 0.25914 0.26153 0.26572 Eigenvalues --- 0.26815 0.27270 0.27713 0.28189 0.28568 Eigenvalues --- 0.31109 0.42521 0.46937 0.48703 0.49619 Eigenvalues --- 0.52554 0.53178 0.53968 0.56218 0.68315 Eigenvalues --- 0.74420 Eigenvectors required to have negative eigenvalues: D20 D22 D11 D10 R14 1 0.35592 0.34916 -0.33930 -0.33376 -0.29515 D14 D13 D9 D38 A22 1 -0.22886 -0.22331 -0.20977 0.19491 0.16292 RFO step: Lambda0=4.419205795D-03 Lambda=-7.35820963D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05537130 RMS(Int)= 0.00219364 Iteration 2 RMS(Cart)= 0.00259278 RMS(Int)= 0.00035591 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00035590 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75472 -0.01655 0.00000 0.00216 0.00237 2.75709 R2 2.74339 -0.00142 0.00000 0.01155 0.01170 2.75510 R3 2.65206 -0.02380 0.00000 -0.05778 -0.05778 2.59428 R4 2.73600 -0.00136 0.00000 0.01653 0.01656 2.75256 R5 2.63402 -0.00336 0.00000 -0.03026 -0.03026 2.60376 R6 2.57514 -0.00275 0.00000 -0.01438 -0.01454 2.56059 R7 2.05945 -0.00017 0.00000 0.00007 0.00007 2.05952 R8 2.72177 0.00179 0.00000 0.01487 0.01467 2.73644 R9 2.05915 -0.00027 0.00000 -0.00050 -0.00050 2.05865 R10 2.57654 -0.00415 0.00000 -0.01613 -0.01617 2.56037 R11 2.05873 -0.00010 0.00000 0.00023 0.00023 2.05895 R12 2.05879 -0.00003 0.00000 0.00096 0.00096 2.05975 R13 2.04875 -0.00122 0.00000 0.00009 0.00009 2.04884 R14 4.47242 -0.01189 0.00000 0.01850 0.01850 4.49092 R15 2.04380 0.00012 0.00000 0.00817 0.00817 2.05197 R16 2.04372 0.00125 0.00000 0.00479 0.00479 2.04851 R17 2.05542 -0.00003 0.00000 -0.00293 -0.00293 2.05248 R18 2.69369 0.00196 0.00000 0.00075 0.00075 2.69444 R19 2.68903 0.00265 0.00000 0.00196 0.00196 2.69099 A1 2.05467 0.00407 0.00000 0.00164 0.00063 2.05530 A2 2.10490 -0.01962 0.00000 -0.01166 -0.01294 2.09196 A3 2.08637 0.01537 0.00000 0.03160 0.03073 2.11710 A4 2.06618 0.00155 0.00000 -0.00375 -0.00377 2.06240 A5 2.07262 -0.00789 0.00000 0.01471 0.01478 2.08740 A6 2.13053 0.00602 0.00000 -0.01139 -0.01145 2.11908 A7 2.11474 -0.00191 0.00000 0.00426 0.00351 2.11824 A8 2.04798 0.00117 0.00000 -0.00357 -0.00368 2.04430 A9 2.11787 0.00083 0.00000 0.00245 0.00236 2.12023 A10 2.10051 -0.00037 0.00000 0.00350 0.00268 2.10319 A11 2.12056 0.00003 0.00000 0.00299 0.00318 2.12374 A12 2.06103 0.00040 0.00000 -0.00512 -0.00492 2.05610 A13 2.10083 -0.00067 0.00000 0.00499 0.00377 2.10460 A14 2.05942 0.00055 0.00000 -0.00360 -0.00401 2.05541 A15 2.11855 0.00020 0.00000 0.00459 0.00418 2.12273 A16 2.11779 -0.00260 0.00000 0.00292 0.00273 2.12051 A17 2.04912 0.00161 0.00000 -0.00520 -0.00510 2.04401 A18 2.11600 0.00099 0.00000 0.00238 0.00247 2.11847 A19 2.08563 0.00487 0.00000 0.03056 0.03056 2.11620 A20 1.58700 -0.01726 0.00000 -0.00091 -0.00098 1.58603 A21 2.17135 -0.00267 0.00000 0.00044 0.00042 2.17178 A22 1.97641 0.01149 0.00000 -0.00259 -0.00272 1.97368 A23 1.98568 -0.00161 0.00000 -0.03488 -0.03489 1.95080 A24 1.43004 0.00460 0.00000 0.01282 0.01281 1.44285 A25 2.10785 -0.00071 0.00000 0.00622 0.00571 2.11357 A26 2.15021 -0.00117 0.00000 0.01327 0.01276 2.16297 A27 1.95431 0.00066 0.00000 0.00094 0.00040 1.95471 A28 1.89478 -0.00067 0.00000 -0.01961 -0.01961 1.87518 A29 1.97531 0.00022 0.00000 0.00323 0.00323 1.97854 A30 2.21564 0.00029 0.00000 0.02756 0.02755 2.24320 D1 -0.10107 -0.00076 0.00000 0.05552 0.05539 -0.04568 D2 2.86613 -0.00212 0.00000 0.05167 0.05144 2.91757 D3 -2.95157 -0.00276 0.00000 -0.03208 -0.03113 -2.98270 D4 0.01563 -0.00412 0.00000 -0.03593 -0.03508 -0.01945 D5 0.04322 0.00177 0.00000 -0.01366 -0.01378 0.02943 D6 -3.12371 0.00174 0.00000 -0.00882 -0.00912 -3.13283 D7 2.89691 -0.00226 0.00000 0.06558 0.06643 2.96335 D8 -0.27002 -0.00229 0.00000 0.07042 0.07110 -0.19892 D9 2.77547 -0.00379 0.00000 0.08714 0.08734 2.86281 D10 0.72377 -0.00784 0.00000 0.08123 0.08132 0.80509 D11 -0.68738 -0.00176 0.00000 0.06632 0.06646 -0.62092 D12 -0.06980 -0.00383 0.00000 0.00307 0.00299 -0.06681 D13 -2.12149 -0.00788 0.00000 -0.00283 -0.00304 -2.12453 D14 2.75054 -0.00180 0.00000 -0.01775 -0.01789 2.73265 D15 0.03138 -0.00033 0.00000 -0.02335 -0.02307 0.00831 D16 -3.03373 -0.00171 0.00000 -0.06946 -0.06927 -3.10300 D17 -2.92972 0.00256 0.00000 -0.02213 -0.02182 -2.95154 D18 0.28835 0.00118 0.00000 -0.06824 -0.06802 0.22033 D19 -2.82277 0.00009 0.00000 -0.02815 -0.02803 -2.85080 D20 0.74623 0.00342 0.00000 -0.08716 -0.08719 0.65904 D21 0.13770 -0.00187 0.00000 -0.03122 -0.03119 0.10650 D22 -2.57649 0.00147 0.00000 -0.09023 -0.09035 -2.66685 D23 0.09784 0.00006 0.00000 -0.05143 -0.05142 0.04642 D24 -2.99273 -0.00135 0.00000 -0.08336 -0.08348 -3.07621 D25 -3.12331 0.00150 0.00000 -0.00373 -0.00346 -3.12677 D26 0.06931 0.00009 0.00000 -0.03565 -0.03553 0.03378 D27 -0.15886 0.00117 0.00000 0.09469 0.09472 -0.06414 D28 2.88353 0.00210 0.00000 0.16218 0.16216 3.04569 D29 2.93342 0.00253 0.00000 0.12576 0.12579 3.05921 D30 -0.30738 0.00346 0.00000 0.19326 0.19323 -0.11415 D31 0.08518 -0.00198 0.00000 -0.06068 -0.06053 0.02465 D32 -3.03011 -0.00195 0.00000 -0.06560 -0.06528 -3.09539 D33 -2.95379 -0.00296 0.00000 -0.13003 -0.13014 -3.08394 D34 0.21410 -0.00293 0.00000 -0.13495 -0.13490 0.07921 D35 -2.66068 0.00002 0.00000 -0.01102 -0.01105 -2.67173 D36 1.06629 0.00013 0.00000 -0.03569 -0.03572 1.03057 D37 1.47781 0.00012 0.00000 -0.04426 -0.04424 1.43358 D38 -1.07839 0.00023 0.00000 -0.06893 -0.06891 -1.14730 D39 -0.48518 -0.00027 0.00000 -0.01143 -0.01142 -0.49660 D40 -3.04139 -0.00016 0.00000 -0.03610 -0.03609 -3.07748 Item Value Threshold Converged? Maximum Force 0.023804 0.000450 NO RMS Force 0.005372 0.000300 NO Maximum Displacement 0.248804 0.001800 NO RMS Displacement 0.055434 0.001200 NO Predicted change in Energy=-1.981607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685213 0.699962 0.502953 2 6 0 -0.807858 -0.750621 0.405912 3 6 0 -2.049564 -1.302065 -0.119196 4 6 0 -3.064951 -0.498526 -0.518394 5 6 0 -2.918740 0.941773 -0.486085 6 6 0 -1.794097 1.509519 0.012479 7 6 0 0.527315 1.264181 0.812970 8 6 0 0.302323 -1.542251 0.604144 9 1 0 -2.137382 -2.387944 -0.149767 10 1 0 -4.017761 -0.905158 -0.855403 11 1 0 -3.726417 1.543407 -0.901794 12 1 0 -1.687815 2.592045 0.082356 13 1 0 0.716596 2.318382 0.644683 14 1 0 0.315949 -2.577838 0.284020 15 16 0 1.624189 -0.141812 -0.757944 16 8 0 2.969318 -0.308977 -0.315569 17 8 0 1.140816 0.013164 -2.088411 18 1 0 1.249898 0.829415 1.497027 19 1 0 1.070731 -1.334754 1.343175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458989 0.000000 3 C 2.501327 1.456593 0.000000 4 C 2.853538 2.452012 1.355007 0.000000 5 C 2.454651 2.848803 2.434108 1.448062 0.000000 6 C 1.457934 2.497136 2.826235 2.434983 1.354888 7 C 1.372836 2.451083 3.754312 4.217113 3.696862 8 C 2.452139 1.377852 2.472303 3.699728 4.211202 9 H 3.474191 2.181110 1.089853 2.136859 3.436662 10 H 3.940485 3.452286 2.138537 1.089391 2.180688 11 H 3.454509 3.935816 3.394261 2.180373 1.089551 12 H 2.182221 3.471660 3.916066 3.436427 2.135813 13 H 2.145796 3.435076 4.619825 4.856729 4.048377 14 H 3.434273 2.148610 2.717689 4.049431 4.841894 15 S 2.762568 2.764066 3.905207 4.708785 4.678276 16 O 3.878600 3.870742 5.119957 6.040651 6.021850 17 O 3.243646 3.256124 3.973180 4.518324 4.462035 18 H 2.179357 2.814499 4.247568 4.944014 4.617672 19 H 2.815916 2.179167 3.446133 4.611787 4.944152 6 7 8 9 10 6 C 0.000000 7 C 2.467779 0.000000 8 C 3.749446 2.823170 0.000000 9 H 3.915914 4.622282 2.689933 0.000000 10 H 3.395374 5.305395 4.604269 2.496478 0.000000 11 H 2.137967 4.594847 5.293381 4.306518 2.466273 12 H 1.089973 2.683994 4.617934 5.005625 4.305632 13 H 2.712476 1.084199 3.883008 5.561101 5.920778 14 H 4.607875 3.884015 1.084023 2.498613 4.783011 15 S 3.873645 2.376493 2.358780 4.423166 5.694190 16 O 5.109273 3.116377 3.078912 5.516156 7.033217 17 O 3.907241 3.218608 3.220596 4.502248 5.382800 18 H 3.454321 1.085855 2.705538 4.953483 6.024193 19 H 4.250633 2.707560 1.086127 3.691893 5.559771 11 12 13 14 15 11 H 0.000000 12 H 2.494812 0.000000 13 H 4.767866 2.484411 0.000000 14 H 5.893347 5.548281 4.925806 0.000000 15 S 5.611563 4.376008 2.973827 2.954894 0.000000 16 O 6.971934 5.501197 3.591637 3.542259 1.425838 17 O 5.238288 4.400455 3.600527 3.608617 1.424011 18 H 5.570264 3.706523 1.796642 3.735374 2.483600 19 H 6.027962 4.961753 3.736135 1.799100 2.478736 16 17 18 19 16 O 0.000000 17 O 2.567132 0.000000 18 H 2.745514 3.678794 0.000000 19 H 2.721817 3.687489 2.177016 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653207 -0.705781 0.688839 2 6 0 0.657225 0.752126 0.632796 3 6 0 1.811590 1.414264 0.040616 4 6 0 2.853638 0.704783 -0.456189 5 6 0 2.820685 -0.742890 -0.462670 6 6 0 1.782041 -1.411307 0.094249 7 6 0 -0.486836 -1.372236 1.064097 8 6 0 -0.492817 1.447998 0.935520 9 1 0 1.813693 2.504116 0.040888 10 1 0 3.745493 1.194537 -0.845428 11 1 0 3.639550 -1.267047 -0.954442 12 1 0 1.764184 -2.500387 0.134577 13 1 0 -0.606742 -2.432847 0.873799 14 1 0 -0.608840 2.487987 0.652558 15 16 0 -1.799475 -0.012793 -0.376949 16 8 0 -3.117638 0.035374 0.164476 17 8 0 -1.403876 -0.091358 -1.742649 18 1 0 -1.188780 -1.015299 1.811727 19 1 0 -1.187235 1.159755 1.719339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9927803 0.7049634 0.6596157 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 337.8909237869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 0.018738 -0.001305 0.001628 Ang= 2.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.436837416464E-02 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000856833 -0.000012857 -0.000669386 2 6 0.002859218 -0.002509127 0.000213931 3 6 -0.000410124 -0.000026367 0.000794955 4 6 -0.000050716 0.000008545 0.000612504 5 6 0.000717404 -0.000062912 -0.001358246 6 6 -0.000487864 0.000350283 0.001008734 7 6 0.001232832 0.000602516 -0.000380892 8 6 -0.002875407 0.001627347 -0.000471626 9 1 0.000028120 0.000010785 -0.000125107 10 1 0.000487340 -0.000042995 -0.001385332 11 1 -0.000947506 0.000098850 0.001982146 12 1 0.000484295 0.000022944 -0.001028835 13 1 -0.000085440 -0.000034407 0.000175330 14 1 -0.000054513 0.000069107 0.000268756 15 16 0.000450003 -0.000132923 0.000144457 16 8 0.000058510 0.000198671 -0.000045491 17 8 -0.000145220 -0.000158919 0.000108927 18 1 -0.000487247 0.000122289 0.000387117 19 1 0.000083149 -0.000130828 -0.000231942 ------------------------------------------------------------------- Cartesian Forces: Max 0.002875407 RMS 0.000868903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003255807 RMS 0.000527370 Search for a saddle point. Step number 41 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 29 31 32 33 34 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08039 0.00823 0.01040 0.01192 0.01420 Eigenvalues --- 0.01649 0.01866 0.02341 0.02675 0.02845 Eigenvalues --- 0.03160 0.03411 0.04088 0.04668 0.04940 Eigenvalues --- 0.06215 0.08573 0.09753 0.10406 0.10906 Eigenvalues --- 0.11057 0.11105 0.11327 0.12812 0.15001 Eigenvalues --- 0.15536 0.15585 0.16139 0.17464 0.17752 Eigenvalues --- 0.22930 0.24986 0.25916 0.26150 0.26566 Eigenvalues --- 0.26809 0.27253 0.27720 0.28196 0.28562 Eigenvalues --- 0.31008 0.42579 0.46954 0.48704 0.49660 Eigenvalues --- 0.52624 0.53212 0.54008 0.56258 0.68299 Eigenvalues --- 0.74357 Eigenvectors required to have negative eigenvalues: D20 D22 D11 D10 R14 1 -0.34785 -0.34376 0.34200 0.32046 0.31258 D14 D9 D13 D38 A22 1 0.22656 0.21182 0.20502 -0.19904 -0.15055 RFO step: Lambda0=8.032542279D-06 Lambda=-6.96410136D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03664732 RMS(Int)= 0.00077607 Iteration 2 RMS(Cart)= 0.00100044 RMS(Int)= 0.00007361 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00007361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75709 0.00099 0.00000 0.00231 0.00234 2.75943 R2 2.75510 0.00015 0.00000 -0.00203 -0.00202 2.75307 R3 2.59428 0.00124 0.00000 0.00824 0.00824 2.60253 R4 2.75256 0.00006 0.00000 0.00182 0.00183 2.75439 R5 2.60376 -0.00326 0.00000 -0.01407 -0.01407 2.58970 R6 2.56059 -0.00006 0.00000 0.00020 0.00019 2.56079 R7 2.05952 -0.00001 0.00000 0.00014 0.00014 2.05966 R8 2.73644 0.00001 0.00000 -0.00084 -0.00087 2.73557 R9 2.05865 0.00002 0.00000 0.00043 0.00043 2.05908 R10 2.56037 -0.00010 0.00000 0.00057 0.00055 2.56092 R11 2.05895 0.00000 0.00000 -0.00012 -0.00012 2.05883 R12 2.05975 0.00000 0.00000 -0.00027 -0.00027 2.05948 R13 2.04884 -0.00008 0.00000 -0.00049 -0.00049 2.04835 R14 4.49092 0.00009 0.00000 -0.02960 -0.02960 4.46133 R15 2.05197 -0.00013 0.00000 -0.00114 -0.00114 2.05083 R16 2.04851 -0.00015 0.00000 -0.00012 -0.00012 2.04838 R17 2.05248 -0.00012 0.00000 -0.00036 -0.00036 2.05213 R18 2.69444 0.00002 0.00000 -0.00036 -0.00036 2.69409 R19 2.69099 -0.00007 0.00000 -0.00071 -0.00071 2.69028 A1 2.05530 -0.00004 0.00000 0.00651 0.00632 2.06162 A2 2.09196 0.00089 0.00000 -0.00204 -0.00198 2.08997 A3 2.11710 -0.00079 0.00000 -0.00188 -0.00183 2.11527 A4 2.06240 -0.00026 0.00000 -0.00616 -0.00632 2.05609 A5 2.08740 0.00072 0.00000 0.00764 0.00772 2.09512 A6 2.11908 -0.00048 0.00000 -0.00195 -0.00187 2.11721 A7 2.11824 0.00010 0.00000 0.00233 0.00212 2.12037 A8 2.04430 -0.00002 0.00000 -0.00021 -0.00012 2.04418 A9 2.12023 -0.00008 0.00000 -0.00186 -0.00178 2.11846 A10 2.10319 0.00015 0.00000 0.00233 0.00206 2.10525 A11 2.12374 -0.00008 0.00000 -0.00172 -0.00165 2.12209 A12 2.05610 -0.00006 0.00000 -0.00033 -0.00026 2.05584 A13 2.10460 0.00004 0.00000 -0.00012 -0.00048 2.10412 A14 2.05541 0.00001 0.00000 0.00107 0.00107 2.05647 A15 2.12273 -0.00003 0.00000 -0.00013 -0.00014 2.12259 A16 2.12051 0.00003 0.00000 -0.00180 -0.00202 2.11849 A17 2.04401 -0.00005 0.00000 0.00095 0.00104 2.04505 A18 2.11847 0.00001 0.00000 0.00102 0.00111 2.11958 A19 2.11620 -0.00037 0.00000 -0.00643 -0.00654 2.10966 A20 1.58603 0.00103 0.00000 0.01261 0.01263 1.59866 A21 2.17178 0.00003 0.00000 -0.00266 -0.00277 2.16901 A22 1.97368 -0.00003 0.00000 0.00531 0.00534 1.97902 A23 1.95080 0.00013 0.00000 0.00193 0.00184 1.95264 A24 1.44285 -0.00040 0.00000 0.00369 0.00372 1.44657 A25 2.11357 -0.00010 0.00000 0.00226 0.00225 2.11582 A26 2.16297 0.00027 0.00000 0.00590 0.00589 2.16887 A27 1.95471 -0.00018 0.00000 -0.00604 -0.00605 1.94866 A28 1.87518 -0.00012 0.00000 -0.00362 -0.00364 1.87154 A29 1.97854 0.00001 0.00000 0.00688 0.00687 1.98541 A30 2.24320 0.00008 0.00000 0.00292 0.00290 2.24609 D1 -0.04568 0.00021 0.00000 0.03536 0.03536 -0.01032 D2 2.91757 0.00009 0.00000 0.03227 0.03228 2.94985 D3 -2.98270 -0.00001 0.00000 0.02163 0.02158 -2.96112 D4 -0.01945 -0.00013 0.00000 0.01853 0.01850 -0.00095 D5 0.02943 -0.00002 0.00000 -0.00381 -0.00386 0.02557 D6 -3.13283 0.00010 0.00000 0.00501 0.00497 -3.12786 D7 2.96335 0.00041 0.00000 0.01014 0.01012 2.97347 D8 -0.19892 0.00053 0.00000 0.01895 0.01896 -0.17996 D9 2.86281 0.00030 0.00000 -0.00720 -0.00725 2.85556 D10 0.80509 -0.00025 0.00000 -0.02025 -0.02027 0.78483 D11 -0.62092 -0.00048 0.00000 -0.03366 -0.03366 -0.65458 D12 -0.06681 -0.00003 0.00000 -0.02243 -0.02244 -0.08924 D13 -2.12453 -0.00058 0.00000 -0.03548 -0.03545 -2.15997 D14 2.73265 -0.00080 0.00000 -0.04889 -0.04884 2.68380 D15 0.00831 -0.00005 0.00000 -0.02363 -0.02361 -0.01530 D16 -3.10300 -0.00028 0.00000 -0.03348 -0.03344 -3.13644 D17 -2.95154 -0.00005 0.00000 -0.02149 -0.02151 -2.97305 D18 0.22033 -0.00028 0.00000 -0.03134 -0.03134 0.18899 D19 -2.85080 -0.00014 0.00000 -0.00118 -0.00118 -2.85197 D20 0.65904 -0.00009 0.00000 -0.00723 -0.00723 0.65181 D21 0.10650 -0.00023 0.00000 -0.00478 -0.00478 0.10172 D22 -2.66685 -0.00018 0.00000 -0.01083 -0.01083 -2.67768 D23 0.04642 -0.00029 0.00000 -0.01999 -0.01994 0.02648 D24 -3.07621 -0.00051 0.00000 -0.03813 -0.03809 -3.11430 D25 -3.12677 -0.00005 0.00000 -0.00968 -0.00966 -3.13643 D26 0.03378 -0.00027 0.00000 -0.02782 -0.02780 0.00598 D27 -0.06414 0.00048 0.00000 0.05302 0.05305 -0.01109 D28 3.04569 0.00097 0.00000 0.08194 0.08195 3.12764 D29 3.05921 0.00069 0.00000 0.07047 0.07051 3.12972 D30 -0.11415 0.00118 0.00000 0.09938 0.09940 -0.01474 D31 0.02465 -0.00032 0.00000 -0.04008 -0.04009 -0.01543 D32 -3.09539 -0.00044 0.00000 -0.04927 -0.04930 3.13850 D33 -3.08394 -0.00083 0.00000 -0.07014 -0.07012 3.12913 D34 0.07921 -0.00096 0.00000 -0.07933 -0.07933 -0.00012 D35 -2.67173 -0.00012 0.00000 -0.00130 -0.00129 -2.67303 D36 1.03057 -0.00010 0.00000 -0.01024 -0.01024 1.02034 D37 1.43358 -0.00023 0.00000 -0.00237 -0.00239 1.43118 D38 -1.14730 -0.00022 0.00000 -0.01131 -0.01134 -1.15864 D39 -0.49660 -0.00021 0.00000 -0.00609 -0.00607 -0.50267 D40 -3.07748 -0.00020 0.00000 -0.01503 -0.01502 -3.09249 Item Value Threshold Converged? Maximum Force 0.003256 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.207620 0.001800 NO RMS Displacement 0.036608 0.001200 NO Predicted change in Energy=-3.641236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684301 0.702917 0.486428 2 6 0 -0.804771 -0.749706 0.399077 3 6 0 -2.043950 -1.298116 -0.137736 4 6 0 -3.062837 -0.494643 -0.528406 5 6 0 -2.936590 0.945498 -0.453487 6 6 0 -1.801482 1.513851 0.020870 7 6 0 0.534932 1.270906 0.782290 8 6 0 0.292583 -1.543041 0.609921 9 1 0 -2.123899 -2.383684 -0.193337 10 1 0 -3.999401 -0.903537 -0.906453 11 1 0 -3.778762 1.548147 -0.791926 12 1 0 -1.689832 2.596280 0.080940 13 1 0 0.717773 2.323250 0.597727 14 1 0 0.303949 -2.581016 0.297766 15 16 0 1.642345 -0.153824 -0.739980 16 8 0 2.984367 -0.300165 -0.281683 17 8 0 1.165221 -0.046446 -2.076977 18 1 0 1.249452 0.853350 1.484344 19 1 0 1.062540 -1.338118 1.347779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460225 0.000000 3 C 2.498471 1.457562 0.000000 4 C 2.849819 2.454413 1.355110 0.000000 5 C 2.452568 2.853986 2.435223 1.447604 0.000000 6 C 1.456864 2.502032 2.826855 2.434495 1.355179 7 C 1.377199 2.454492 3.754592 4.216519 3.699257 8 C 2.452321 1.370409 2.465434 3.695100 4.213219 9 H 3.472985 2.181957 1.089927 2.135966 3.436800 10 H 3.938362 3.454524 2.137851 1.089618 2.180293 11 H 3.453157 3.942492 3.396874 2.180592 1.089487 12 H 2.181820 3.475654 3.916572 3.436604 2.136609 13 H 2.145619 3.435210 4.613276 4.847856 4.044456 14 H 3.434596 2.143180 2.710742 4.046080 4.847863 15 S 2.766110 2.764219 3.906517 4.722251 4.717757 16 O 3.880115 3.875963 5.128411 6.055359 6.053010 17 O 3.248588 3.241340 3.952988 4.524978 4.521562 18 H 2.181254 2.822663 4.255167 4.946118 4.613743 19 H 2.821206 2.175572 3.443637 4.609800 4.944947 6 7 8 9 10 6 C 0.000000 7 C 2.469335 0.000000 8 C 3.751890 2.829619 0.000000 9 H 3.916710 4.623555 2.681658 0.000000 10 H 3.396254 5.304737 4.596681 2.493366 0.000000 11 H 2.138095 4.600323 5.300610 4.307688 2.464255 12 H 1.089828 2.682924 4.619931 5.006364 4.307873 13 H 2.708235 1.083938 3.889620 5.554828 5.909860 14 H 4.612749 3.889142 1.083957 2.484868 4.773144 15 S 3.901279 2.360832 2.360935 4.410860 5.693776 16 O 5.127041 3.098392 3.096029 5.517539 7.037572 17 O 3.954342 3.210621 3.196985 4.452986 5.364518 18 H 3.447639 1.085252 2.724501 4.967142 6.029346 19 H 4.254061 2.721241 1.085939 3.690751 5.558208 11 12 13 14 15 11 H 0.000000 12 H 2.494815 0.000000 13 H 4.769774 2.477535 0.000000 14 H 5.908126 5.552168 4.930827 0.000000 15 S 5.682236 4.397771 2.963139 2.959643 0.000000 16 O 7.029689 5.510811 3.576747 3.566887 1.425649 17 O 5.351360 4.448813 3.601349 3.578441 1.423635 18 H 5.563010 3.694149 1.797047 3.754573 2.473133 19 H 6.028853 4.965876 3.753273 1.795212 2.469304 16 17 18 19 16 O 0.000000 17 O 2.568414 0.000000 18 H 2.731187 3.674199 0.000000 19 H 2.725052 3.661682 2.203660 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657736 -0.730020 0.646736 2 6 0 0.653962 0.730200 0.646011 3 6 0 1.804127 1.412788 0.066632 4 6 0 2.854786 0.723389 -0.440483 5 6 0 2.850937 -0.724172 -0.450955 6 6 0 1.801488 -1.414053 0.058193 7 6 0 -0.487879 -1.416135 0.983617 8 6 0 -0.486481 1.413478 0.978487 9 1 0 1.791961 2.502604 0.076381 10 1 0 3.726463 1.232087 -0.851179 11 1 0 3.713315 -1.231945 -0.881597 12 1 0 1.782194 -2.503706 0.055153 13 1 0 -0.597510 -2.467451 0.743537 14 1 0 -0.603547 2.463366 0.735600 15 16 0 -1.810671 -0.003207 -0.368189 16 8 0 -3.124753 0.001116 0.184664 17 8 0 -1.421179 0.009644 -1.737447 18 1 0 -1.182922 -1.103111 1.756082 19 1 0 -1.183814 1.100540 1.749889 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0101321 0.7017957 0.6544738 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 337.8050818109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 -0.018064 -0.000602 -0.001310 Ang= -2.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.404871076142E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002185617 0.000089479 0.000090914 2 6 -0.004610624 0.003760712 -0.001024093 3 6 -0.000257166 0.000000496 0.000122940 4 6 -0.000094180 -0.000001047 0.000207886 5 6 -0.000043342 -0.000024781 0.000257836 6 6 0.000150274 -0.000361194 -0.000182156 7 6 -0.001600444 -0.001191334 -0.000940929 8 6 0.004833244 -0.002008918 0.000583714 9 1 0.000065124 -0.000010302 -0.000109378 10 1 0.000112348 0.000025596 -0.000245625 11 1 -0.000056625 -0.000027832 0.000092196 12 1 -0.000029847 0.000005517 0.000052325 13 1 0.000275988 0.000062874 0.000039258 14 1 -0.000080396 -0.000336578 0.000090382 15 16 -0.001001977 -0.000152836 0.000546585 16 8 0.000173687 0.000110966 -0.000145082 17 8 0.000200793 0.000226473 -0.000342769 18 1 -0.000164522 -0.000068233 0.000403199 19 1 -0.000057955 -0.000099059 0.000502798 ------------------------------------------------------------------- Cartesian Forces: Max 0.004833244 RMS 0.001159315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005355666 RMS 0.000711325 Search for a saddle point. Step number 42 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07136 0.00667 0.00843 0.01137 0.01353 Eigenvalues --- 0.01665 0.01852 0.02281 0.02655 0.02809 Eigenvalues --- 0.03142 0.03445 0.04062 0.04559 0.05022 Eigenvalues --- 0.06220 0.08607 0.09799 0.10429 0.10908 Eigenvalues --- 0.11001 0.11103 0.11327 0.12819 0.14960 Eigenvalues --- 0.15461 0.15596 0.16119 0.17444 0.17754 Eigenvalues --- 0.22995 0.24977 0.25914 0.26184 0.26563 Eigenvalues --- 0.26800 0.27300 0.27773 0.28199 0.28555 Eigenvalues --- 0.31075 0.42879 0.47069 0.48721 0.49734 Eigenvalues --- 0.52697 0.53238 0.54030 0.56611 0.68343 Eigenvalues --- 0.74480 Eigenvectors required to have negative eigenvalues: D20 D22 D11 D10 R14 1 -0.37098 -0.36149 0.33552 0.32685 0.27233 D14 D13 D9 D38 A22 1 0.24330 0.23464 0.20012 -0.16726 -0.16229 RFO step: Lambda0=3.763288177D-05 Lambda=-1.57234424D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00973688 RMS(Int)= 0.00005221 Iteration 2 RMS(Cart)= 0.00007428 RMS(Int)= 0.00001252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75943 -0.00131 0.00000 -0.00141 -0.00140 2.75803 R2 2.75307 -0.00025 0.00000 0.00181 0.00181 2.75488 R3 2.60253 -0.00239 0.00000 -0.00895 -0.00895 2.59358 R4 2.75439 0.00009 0.00000 -0.00064 -0.00063 2.75376 R5 2.58970 0.00536 0.00000 0.01167 0.01167 2.60137 R6 2.56079 -0.00005 0.00000 -0.00072 -0.00072 2.56006 R7 2.05966 0.00001 0.00000 -0.00007 -0.00007 2.05959 R8 2.73557 -0.00001 0.00000 0.00092 0.00091 2.73649 R9 2.05908 -0.00002 0.00000 -0.00008 -0.00008 2.05900 R10 2.56092 0.00004 0.00000 -0.00084 -0.00084 2.56007 R11 2.05883 0.00000 0.00000 0.00010 0.00010 2.05893 R12 2.05948 0.00001 0.00000 0.00012 0.00012 2.05960 R13 2.04835 0.00010 0.00000 0.00017 0.00017 2.04852 R14 4.46133 -0.00044 0.00000 0.02363 0.02363 4.48496 R15 2.05083 0.00018 0.00000 0.00058 0.00058 2.05141 R16 2.04838 0.00030 0.00000 0.00001 0.00001 2.04839 R17 2.05213 0.00028 0.00000 -0.00024 -0.00024 2.05189 R18 2.69409 0.00011 0.00000 0.00019 0.00019 2.69428 R19 2.69028 0.00027 0.00000 0.00047 0.00047 2.69075 A1 2.06162 0.00011 0.00000 -0.00361 -0.00365 2.05797 A2 2.08997 -0.00111 0.00000 0.00536 0.00533 2.09531 A3 2.11527 0.00101 0.00000 0.00069 0.00066 2.11593 A4 2.05609 0.00032 0.00000 0.00414 0.00414 2.06023 A5 2.09512 -0.00115 0.00000 -0.00574 -0.00574 2.08938 A6 2.11721 0.00084 0.00000 0.00191 0.00191 2.11911 A7 2.12037 -0.00021 0.00000 -0.00168 -0.00170 2.11867 A8 2.04418 0.00009 0.00000 0.00040 0.00040 2.04458 A9 2.11846 0.00012 0.00000 0.00139 0.00139 2.11984 A10 2.10525 -0.00013 0.00000 -0.00046 -0.00049 2.10476 A11 2.12209 0.00008 0.00000 0.00076 0.00077 2.12287 A12 2.05584 0.00005 0.00000 -0.00030 -0.00029 2.05555 A13 2.10412 -0.00002 0.00000 0.00062 0.00060 2.10471 A14 2.05647 -0.00002 0.00000 -0.00095 -0.00094 2.05554 A15 2.12259 0.00004 0.00000 0.00033 0.00034 2.12293 A16 2.11849 -0.00007 0.00000 0.00094 0.00093 2.11942 A17 2.04505 0.00004 0.00000 -0.00094 -0.00094 2.04412 A18 2.11958 0.00003 0.00000 -0.00001 0.00000 2.11958 A19 2.10966 0.00061 0.00000 0.00561 0.00559 2.11525 A20 1.59866 -0.00114 0.00000 -0.00803 -0.00802 1.59064 A21 2.16901 -0.00042 0.00000 0.00024 0.00020 2.16920 A22 1.97902 0.00018 0.00000 0.00136 0.00137 1.98040 A23 1.95264 -0.00014 0.00000 -0.00189 -0.00190 1.95073 A24 1.44657 0.00077 0.00000 -0.00483 -0.00482 1.44175 A25 2.11582 -0.00001 0.00000 -0.00202 -0.00202 2.11380 A26 2.16887 -0.00016 0.00000 -0.00177 -0.00177 2.16709 A27 1.94866 0.00001 0.00000 0.00197 0.00197 1.95063 A28 1.87154 0.00002 0.00000 -0.00127 -0.00127 1.87027 A29 1.98541 0.00001 0.00000 0.00055 0.00055 1.98596 A30 2.24609 -0.00025 0.00000 -0.00089 -0.00089 2.24521 D1 -0.01032 0.00014 0.00000 0.00774 0.00773 -0.00259 D2 2.94985 0.00035 0.00000 0.00983 0.00982 2.95967 D3 -2.96112 -0.00003 0.00000 -0.00640 -0.00640 -2.96752 D4 -0.00095 0.00018 0.00000 -0.00431 -0.00431 -0.00526 D5 0.02557 0.00002 0.00000 0.00355 0.00357 0.02914 D6 -3.12786 -0.00005 0.00000 0.00219 0.00221 -3.12565 D7 2.97347 -0.00006 0.00000 0.01843 0.01840 2.99187 D8 -0.17996 -0.00013 0.00000 0.01707 0.01704 -0.16292 D9 2.85556 -0.00008 0.00000 0.00842 0.00843 2.86398 D10 0.78483 0.00028 0.00000 0.01034 0.01036 0.79519 D11 -0.65458 0.00009 0.00000 0.02170 0.02171 -0.63287 D12 -0.08924 -0.00014 0.00000 -0.00570 -0.00573 -0.09497 D13 -2.15997 0.00022 0.00000 -0.00378 -0.00379 -2.16376 D14 2.68380 0.00003 0.00000 0.00757 0.00756 2.69136 D15 -0.01530 -0.00015 0.00000 -0.00823 -0.00823 -0.02352 D16 -3.13644 -0.00015 0.00000 -0.01407 -0.01407 3.13267 D17 -2.97305 -0.00015 0.00000 -0.00951 -0.00952 -2.98257 D18 0.18899 -0.00015 0.00000 -0.01535 -0.01536 0.17363 D19 -2.85197 -0.00025 0.00000 -0.00655 -0.00655 -2.85852 D20 0.65181 0.00028 0.00000 -0.00058 -0.00058 0.65123 D21 0.10172 -0.00010 0.00000 -0.00419 -0.00419 0.09753 D22 -2.67768 0.00044 0.00000 0.00178 0.00178 -2.67590 D23 0.02648 0.00001 0.00000 -0.00244 -0.00245 0.02403 D24 -3.11430 -0.00007 0.00000 -0.00677 -0.00678 -3.12108 D25 -3.13643 0.00000 0.00000 0.00363 0.00363 -3.13280 D26 0.00598 -0.00007 0.00000 -0.00069 -0.00070 0.00528 D27 -0.01109 0.00015 0.00000 0.01417 0.01416 0.00307 D28 3.12764 0.00005 0.00000 0.01865 0.01865 -3.13690 D29 3.12972 0.00023 0.00000 0.01833 0.01833 -3.13514 D30 -0.01474 0.00012 0.00000 0.02282 0.02281 0.00807 D31 -0.01543 -0.00016 0.00000 -0.01457 -0.01457 -0.03001 D32 3.13850 -0.00009 0.00000 -0.01314 -0.01315 3.12535 D33 3.12913 -0.00005 0.00000 -0.01922 -0.01923 3.10990 D34 -0.00012 0.00002 0.00000 -0.01780 -0.01780 -0.01792 D35 -2.67303 0.00001 0.00000 0.00051 0.00050 -2.67253 D36 1.02034 0.00040 0.00000 0.00300 0.00299 1.02333 D37 1.43118 -0.00012 0.00000 -0.00195 -0.00196 1.42923 D38 -1.15864 0.00026 0.00000 0.00054 0.00054 -1.15810 D39 -0.50267 -0.00030 0.00000 0.00207 0.00209 -0.50059 D40 -3.09249 0.00008 0.00000 0.00456 0.00458 -3.08792 Item Value Threshold Converged? Maximum Force 0.005356 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.043763 0.001800 NO RMS Displacement 0.009751 0.001200 NO Predicted change in Energy=-6.016251D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680568 0.703927 0.480642 2 6 0 -0.806555 -0.747699 0.396953 3 6 0 -2.043500 -1.298050 -0.142114 4 6 0 -3.062794 -0.494790 -0.530827 5 6 0 -2.938786 0.945601 -0.448073 6 6 0 -1.800046 1.514011 0.016126 7 6 0 0.530937 1.272239 0.785488 8 6 0 0.295542 -1.542135 0.618849 9 1 0 -2.118574 -2.383475 -0.205935 10 1 0 -3.996519 -0.902672 -0.916784 11 1 0 -3.788412 1.547589 -0.768768 12 1 0 -1.686119 2.596580 0.070284 13 1 0 0.717942 2.325059 0.607399 14 1 0 0.305972 -2.582821 0.315810 15 16 0 1.641248 -0.157744 -0.749141 16 8 0 2.982086 -0.308945 -0.288642 17 8 0 1.168417 -0.042034 -2.087233 18 1 0 1.247129 0.848408 1.482536 19 1 0 1.059936 -1.331144 1.360587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459484 0.000000 3 C 2.500664 1.457228 0.000000 4 C 2.852190 2.452622 1.354727 0.000000 5 C 2.453663 2.850920 2.434978 1.448086 0.000000 6 C 1.457821 2.499478 2.827013 2.434948 1.354732 7 C 1.372463 2.453568 3.754272 4.215445 3.696937 8 C 2.452894 1.376584 2.471793 3.700961 4.217586 9 H 3.474377 2.181887 1.089888 2.136407 3.437168 10 H 3.940747 3.453374 2.137925 1.089575 2.180505 11 H 3.454198 3.939381 3.396333 2.180470 1.089541 12 H 2.182123 3.473406 3.916756 3.437024 2.136258 13 H 2.144754 3.436600 4.616736 4.851914 4.048281 14 H 3.435570 2.147550 2.716679 4.052808 4.854043 15 S 2.765082 2.766463 3.904632 4.721152 4.720670 16 O 3.877208 3.875092 5.124091 6.052583 6.054422 17 O 3.251028 3.251101 3.959479 4.531063 4.531157 18 H 2.177312 2.818451 4.251472 4.943000 4.610703 19 H 2.818718 2.180088 3.448263 4.612357 4.944147 6 7 8 9 10 6 C 0.000000 7 C 2.466547 0.000000 8 C 3.754304 2.829113 0.000000 9 H 3.916780 4.622453 2.686276 0.000000 10 H 3.396347 5.303379 4.603137 2.494947 0.000000 11 H 2.137939 4.598728 5.305710 4.307946 2.463533 12 H 1.089893 2.679688 4.621349 5.006422 4.307786 13 H 2.710658 1.084028 3.890212 5.556764 5.913335 14 H 4.616184 3.890077 1.083960 2.488047 4.780546 15 S 3.901655 2.373338 2.366191 4.402864 5.689239 16 O 5.126874 3.108381 3.092218 5.507017 7.031927 17 O 3.956914 3.222766 3.214824 4.452633 5.365372 18 H 3.446544 1.085560 2.714069 4.962254 6.026514 19 H 4.252291 2.718121 1.085813 3.696527 5.562171 11 12 13 14 15 11 H 0.000000 12 H 2.494800 0.000000 13 H 4.775513 2.478250 0.000000 14 H 5.916128 5.554719 4.933765 0.000000 15 S 5.691200 4.396491 2.976073 2.966156 0.000000 16 O 7.036823 5.510266 3.587091 3.563349 1.425751 17 O 5.369861 4.445845 3.614845 3.601947 1.423884 18 H 5.560027 3.695200 1.796219 3.744378 2.479528 19 H 6.027249 4.963135 3.748609 1.796307 2.483092 16 17 18 19 16 O 0.000000 17 O 2.568183 0.000000 18 H 2.736168 3.679991 0.000000 19 H 2.731210 3.682531 2.190972 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656098 -0.730172 0.643844 2 6 0 0.655859 0.729312 0.644780 3 6 0 1.801457 1.414949 0.060812 4 6 0 2.852891 0.726789 -0.445355 5 6 0 2.854105 -0.721296 -0.446636 6 6 0 1.802243 -1.412057 0.055094 7 6 0 -0.479531 -1.417895 0.991751 8 6 0 -0.489122 1.411202 0.989789 9 1 0 1.782173 2.504667 0.061546 10 1 0 3.719787 1.235619 -0.865778 11 1 0 3.725199 -1.227903 -0.860936 12 1 0 1.781978 -2.501736 0.047506 13 1 0 -0.591542 -2.470847 0.759669 14 1 0 -0.606872 2.462892 0.755159 15 16 0 -1.810956 -0.002802 -0.371170 16 8 0 -3.123198 0.004862 0.186259 17 8 0 -1.427391 0.000598 -1.742415 18 1 0 -1.176335 -1.098747 1.760548 19 1 0 -1.178386 1.092219 1.765774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0035812 0.7008921 0.6544360 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 337.6722266242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000480 -0.000362 -0.000477 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.402163980260E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001593281 -0.000106939 -0.000235540 2 6 0.002197989 -0.001525743 0.000452792 3 6 0.000462562 -0.000064587 -0.000221160 4 6 -0.000256535 0.000060987 0.000154189 5 6 -0.000221350 -0.000012535 0.000410814 6 6 0.000009299 0.000040175 -0.000326965 7 6 0.001291619 0.000412786 0.000172857 8 6 -0.002249101 0.001124378 -0.000291500 9 1 -0.000015535 0.000002826 0.000055591 10 1 0.000015827 0.000001953 -0.000013784 11 1 0.000147853 0.000010809 -0.000349608 12 1 -0.000140480 0.000011951 0.000249852 13 1 0.000074602 0.000060709 0.000023511 14 1 -0.000023442 0.000020876 0.000013755 15 16 0.000233812 -0.000425131 -0.000009422 16 8 0.000007201 0.000149809 -0.000077191 17 8 -0.000028752 0.000053625 0.000079799 18 1 0.000041949 -0.000058002 0.000170289 19 1 0.000045761 0.000242053 -0.000258280 ------------------------------------------------------------------- Cartesian Forces: Max 0.002249101 RMS 0.000586536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002669796 RMS 0.000351307 Search for a saddle point. Step number 43 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06711 -0.00121 0.00853 0.01101 0.01245 Eigenvalues --- 0.01601 0.01852 0.02236 0.02632 0.02825 Eigenvalues --- 0.03101 0.03436 0.03996 0.04400 0.04982 Eigenvalues --- 0.06192 0.08576 0.09763 0.10448 0.10908 Eigenvalues --- 0.10988 0.11105 0.11327 0.12798 0.14990 Eigenvalues --- 0.15434 0.15602 0.16121 0.17476 0.17751 Eigenvalues --- 0.22975 0.24973 0.25905 0.26184 0.26560 Eigenvalues --- 0.26788 0.27261 0.27773 0.28198 0.28583 Eigenvalues --- 0.31101 0.43033 0.47179 0.48746 0.49844 Eigenvalues --- 0.52719 0.53251 0.54023 0.57004 0.68574 Eigenvalues --- 0.74686 Eigenvectors required to have negative eigenvalues: D20 D22 D11 D10 R14 1 -0.36916 -0.36547 0.34380 0.31985 0.29277 D14 D13 D9 A22 D38 1 0.24723 0.22328 0.18722 -0.16431 -0.16248 RFO step: Lambda0=6.802456148D-07 Lambda=-1.21693609D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.898 Iteration 1 RMS(Cart)= 0.13115644 RMS(Int)= 0.00847493 Iteration 2 RMS(Cart)= 0.01381688 RMS(Int)= 0.00124585 Iteration 3 RMS(Cart)= 0.00005959 RMS(Int)= 0.00124563 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00124563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75803 0.00008 0.00000 0.00356 0.00386 2.76188 R2 2.75488 0.00017 0.00000 0.00197 0.00201 2.75689 R3 2.59358 0.00159 0.00000 -0.02252 -0.02252 2.57106 R4 2.75376 -0.00019 0.00000 0.00851 0.00874 2.76250 R5 2.60137 -0.00267 0.00000 0.01230 0.01230 2.61367 R6 2.56006 0.00020 0.00000 -0.00803 -0.00808 2.55198 R7 2.05959 0.00000 0.00000 0.00005 0.00005 2.05964 R8 2.73649 0.00005 0.00000 0.00541 0.00512 2.74160 R9 2.05900 -0.00001 0.00000 0.00033 0.00033 2.05933 R10 2.56007 0.00007 0.00000 -0.00392 -0.00417 2.55590 R11 2.05893 -0.00001 0.00000 0.00030 0.00030 2.05923 R12 2.05960 0.00001 0.00000 0.00027 0.00027 2.05987 R13 2.04852 0.00007 0.00000 0.00653 0.00653 2.05505 R14 4.48496 0.00024 0.00000 -0.24352 -0.24352 4.24144 R15 2.05141 0.00016 0.00000 0.00599 0.00599 2.05740 R16 2.04839 -0.00002 0.00000 -0.00459 -0.00459 2.04380 R17 2.05189 -0.00010 0.00000 -0.00743 -0.00743 2.04446 R18 2.69428 -0.00003 0.00000 -0.00304 -0.00304 2.69124 R19 2.69075 -0.00006 0.00000 0.00052 0.00052 2.69127 A1 2.05797 -0.00001 0.00000 -0.00521 -0.00743 2.05054 A2 2.09531 -0.00046 0.00000 -0.00849 -0.00934 2.08597 A3 2.11593 0.00047 0.00000 -0.00115 -0.00209 2.11384 A4 2.06023 0.00005 0.00000 0.00295 0.00224 2.06246 A5 2.08938 0.00006 0.00000 -0.00470 -0.00436 2.08502 A6 2.11911 -0.00012 0.00000 0.00193 0.00230 2.12141 A7 2.11867 0.00001 0.00000 -0.00035 -0.00152 2.11715 A8 2.04458 -0.00001 0.00000 -0.00367 -0.00323 2.04135 A9 2.11984 0.00000 0.00000 0.00370 0.00414 2.12398 A10 2.10476 -0.00001 0.00000 0.00037 -0.00147 2.10329 A11 2.12287 0.00000 0.00000 0.00197 0.00252 2.12539 A12 2.05555 0.00001 0.00000 -0.00222 -0.00166 2.05389 A13 2.10471 0.00000 0.00000 0.00146 -0.00035 2.10437 A14 2.05554 0.00000 0.00000 -0.00176 -0.00086 2.05468 A15 2.12293 -0.00001 0.00000 0.00029 0.00119 2.12412 A16 2.11942 -0.00005 0.00000 0.00475 0.00323 2.12265 A17 2.04412 0.00006 0.00000 -0.00340 -0.00266 2.04145 A18 2.11958 -0.00001 0.00000 -0.00124 -0.00050 2.11907 A19 2.11525 -0.00007 0.00000 0.00937 0.00915 2.12440 A20 1.59064 0.00024 0.00000 0.05165 0.05233 1.64297 A21 2.16920 0.00002 0.00000 -0.01769 -0.02371 2.14549 A22 1.98040 0.00000 0.00000 -0.08423 -0.08405 1.89635 A23 1.95073 0.00001 0.00000 -0.02149 -0.01993 1.93080 A24 1.44175 -0.00016 0.00000 0.11327 0.11501 1.55676 A25 2.11380 0.00007 0.00000 0.01074 0.00830 2.12209 A26 2.16709 -0.00012 0.00000 0.01706 0.01462 2.18171 A27 1.95063 0.00011 0.00000 0.01094 0.00844 1.95907 A28 1.87027 -0.00003 0.00000 -0.02140 -0.02254 1.84773 A29 1.98596 -0.00017 0.00000 -0.03515 -0.03626 1.94970 A30 2.24521 0.00006 0.00000 0.01071 0.00913 2.25434 D1 -0.00259 -0.00002 0.00000 -0.05005 -0.04999 -0.05257 D2 2.95967 -0.00008 0.00000 -0.04874 -0.04865 2.91103 D3 -2.96752 -0.00006 0.00000 0.04294 0.04269 -2.92483 D4 -0.00526 -0.00012 0.00000 0.04425 0.04403 0.03877 D5 0.02914 0.00004 0.00000 -0.06682 -0.06682 -0.03768 D6 -3.12565 -0.00006 0.00000 -0.05806 -0.05798 3.09955 D7 2.99187 -0.00002 0.00000 -0.16175 -0.16183 2.83004 D8 -0.16292 -0.00011 0.00000 -0.15299 -0.15300 -0.31591 D9 2.86398 -0.00002 0.00000 0.00500 0.00491 2.86890 D10 0.79519 -0.00017 0.00000 0.06837 0.06764 0.86283 D11 -0.63287 -0.00014 0.00000 -0.10581 -0.10516 -0.73803 D12 -0.09497 -0.00001 0.00000 0.10159 0.10161 0.00664 D13 -2.16376 -0.00016 0.00000 0.16496 0.16434 -1.99943 D14 2.69136 -0.00013 0.00000 -0.00923 -0.00846 2.68290 D15 -0.02352 -0.00003 0.00000 0.10159 0.10151 0.07798 D16 3.13267 0.00001 0.00000 0.12646 0.12646 -3.02405 D17 -2.98257 0.00001 0.00000 0.10097 0.10086 -2.88171 D18 0.17363 0.00005 0.00000 0.12584 0.12581 0.29944 D19 -2.85852 -0.00001 0.00000 0.00487 0.00513 -2.85340 D20 0.65123 -0.00024 0.00000 -0.13070 -0.13088 0.52035 D21 0.09753 -0.00005 0.00000 0.00630 0.00647 0.10400 D22 -2.67590 -0.00028 0.00000 -0.12927 -0.12953 -2.80543 D23 0.02403 0.00006 0.00000 -0.03793 -0.03783 -0.01381 D24 -3.12108 -0.00003 0.00000 0.00396 0.00420 -3.11687 D25 -3.13280 0.00002 0.00000 -0.06394 -0.06403 3.08635 D26 0.00528 -0.00007 0.00000 -0.02205 -0.02200 -0.01672 D27 0.00307 -0.00004 0.00000 -0.08305 -0.08283 -0.07976 D28 -3.13690 -0.00019 0.00000 -0.07766 -0.07752 3.06877 D29 -3.13514 0.00004 0.00000 -0.12337 -0.12319 3.02485 D30 0.00807 -0.00010 0.00000 -0.11798 -0.11788 -0.10981 D31 -0.03001 -0.00001 0.00000 0.13472 0.13481 0.10480 D32 3.12535 0.00009 0.00000 0.12560 0.12560 -3.03224 D33 3.10990 0.00014 0.00000 0.12912 0.12928 -3.04400 D34 -0.01792 0.00024 0.00000 0.12000 0.12007 0.10215 D35 -2.67253 -0.00013 0.00000 -0.09787 -0.10048 -2.77301 D36 1.02333 0.00003 0.00000 -0.04180 -0.04510 0.97823 D37 1.42923 -0.00019 0.00000 -0.10900 -0.10950 1.31973 D38 -1.15810 -0.00002 0.00000 -0.05293 -0.05412 -1.21222 D39 -0.50059 -0.00013 0.00000 -0.13053 -0.12638 -0.62697 D40 -3.08792 0.00003 0.00000 -0.07446 -0.07100 3.12427 Item Value Threshold Converged? Maximum Force 0.002670 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.491430 0.001800 NO RMS Displacement 0.131878 0.001200 NO Predicted change in Energy=-3.030795D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671243 0.660079 0.543555 2 6 0 -0.829335 -0.790620 0.462716 3 6 0 -2.083220 -1.319509 -0.071196 4 6 0 -3.037393 -0.500183 -0.563110 5 6 0 -2.847286 0.938094 -0.558335 6 6 0 -1.754616 1.485640 0.020969 7 6 0 0.558244 1.187636 0.790805 8 6 0 0.264455 -1.607541 0.684562 9 1 0 -2.226554 -2.398671 -0.018540 10 1 0 -3.984128 -0.884403 -0.942085 11 1 0 -3.614538 1.552428 -1.028821 12 1 0 -1.646103 2.565541 0.122073 13 1 0 0.775364 2.238602 0.614873 14 1 0 0.265811 -2.646463 0.383986 15 16 0 1.578968 -0.031245 -0.793526 16 8 0 2.958429 -0.052282 -0.440214 17 8 0 0.980718 0.159258 -2.071818 18 1 0 1.242601 0.772975 1.529077 19 1 0 1.097164 -1.367434 1.332185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461524 0.000000 3 C 2.508060 1.461853 0.000000 4 C 2.858248 2.451977 1.350452 0.000000 5 C 2.454917 2.846598 2.432667 1.450794 0.000000 6 C 1.458885 2.496526 2.825833 2.435191 1.352526 7 C 1.360547 2.438548 3.742480 4.196478 3.671524 8 C 2.457135 1.383096 2.483085 3.699342 4.208086 9 H 3.477196 2.183954 1.089912 2.135012 3.436668 10 H 3.945600 3.454704 2.135700 1.089750 2.182010 11 H 3.454221 3.933435 3.392640 2.182475 1.089697 12 H 2.181464 3.470873 3.914337 3.435670 2.134099 13 H 2.142310 3.431384 4.615447 4.840011 4.023846 14 H 3.440458 2.156316 2.736046 4.051501 4.840288 15 S 2.707242 2.820411 3.948798 4.645834 4.537252 16 O 3.827502 3.963279 5.211551 6.013784 5.890766 17 O 3.133683 3.256136 3.946765 4.342381 4.189371 18 H 2.155644 2.806221 4.242694 4.931179 4.594751 19 H 2.803571 2.190911 3.476582 4.630209 4.944514 6 7 8 9 10 6 C 0.000000 7 C 2.455764 0.000000 8 C 3.752969 2.812581 0.000000 9 H 3.913075 4.612130 2.706541 0.000000 10 H 3.393420 5.284827 4.606449 2.497000 0.000000 11 H 2.136780 4.566862 5.288448 4.307941 2.466225 12 H 1.090038 2.684208 4.623985 5.000010 4.301268 13 H 2.705638 1.087485 3.880554 5.560308 5.901698 14 H 4.613912 3.866695 1.081530 2.536791 4.788037 15 S 3.751949 2.244472 2.529308 4.548330 5.630096 16 O 4.979025 2.968786 3.307786 5.706785 7.010235 17 O 3.690677 3.070937 3.351454 4.587542 5.197617 18 H 3.430101 1.088730 2.708658 4.948686 6.014336 19 H 4.241694 2.666816 1.081883 3.732963 5.587947 11 12 13 14 15 11 H 0.000000 12 H 2.495134 0.000000 13 H 4.737490 2.492638 0.000000 14 H 5.889297 5.557787 4.916992 0.000000 15 S 5.434693 4.240601 2.789547 3.154407 0.000000 16 O 6.791572 5.326432 3.335735 3.828743 1.424144 17 O 4.913771 4.183723 3.403549 3.796595 1.424157 18 H 5.544565 3.679343 1.789453 3.736029 2.480806 19 H 6.024956 4.945521 3.690743 1.796148 2.556596 16 17 18 19 16 O 0.000000 17 O 2.572591 0.000000 18 H 2.739201 3.662196 0.000000 19 H 2.887097 3.732504 2.154360 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586693 -0.530831 0.845286 2 6 0 0.711027 0.895396 0.551230 3 6 0 1.910976 1.354171 -0.146380 4 6 0 2.840552 0.481602 -0.591612 5 6 0 2.678336 -0.943255 -0.371905 6 6 0 1.642885 -1.412843 0.360663 7 6 0 -0.610561 -1.028310 1.257823 8 6 0 -0.378053 1.726577 0.740960 9 1 0 2.037620 2.431161 -0.255762 10 1 0 3.748667 0.816422 -1.092388 11 1 0 3.419328 -1.611358 -0.810093 12 1 0 1.562558 -2.468713 0.619256 13 1 0 -0.820587 -2.095269 1.247274 14 1 0 -0.421528 2.713009 0.299634 15 16 0 -1.770443 -0.051974 -0.397198 16 8 0 -3.119507 0.007377 0.055229 17 8 0 -1.266763 -0.415137 -1.678854 18 1 0 -1.244986 -0.519667 1.981785 19 1 0 -1.154942 1.573044 1.478078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9501225 0.7232871 0.6763765 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 338.7010686228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993623 0.110789 0.007190 0.019664 Ang= 12.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.683014207965E-02 A.U. after 18 cycles NFock= 17 Conv=0.55D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017725624 -0.006092493 -0.008003308 2 6 0.014051276 -0.012868538 0.004267354 3 6 0.003766769 -0.001683327 0.003968667 4 6 -0.002298254 0.002397111 -0.000697859 5 6 -0.002232966 -0.001134171 -0.000161979 6 6 0.000771837 0.001527519 0.000613832 7 6 0.013035171 0.012578471 0.010855388 8 6 -0.013959993 0.009865272 -0.005045178 9 1 0.000803135 -0.000084828 -0.001328533 10 1 0.000503306 0.000036022 -0.001170746 11 1 -0.000971777 0.000055466 0.001703899 12 1 0.000851458 0.000173264 -0.001692777 13 1 -0.000725383 0.000416244 0.000079003 14 1 -0.000959955 0.000050464 0.000626900 15 16 0.002016684 -0.004041722 -0.002293977 16 8 0.001175871 -0.000605529 -0.000044420 17 8 0.000530079 0.000006698 -0.000836507 18 1 0.002069977 -0.001090957 -0.000383846 19 1 -0.000701612 0.000495032 -0.000455913 ------------------------------------------------------------------- Cartesian Forces: Max 0.017725624 RMS 0.005400848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020515319 RMS 0.003245541 Search for a saddle point. Step number 44 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 32 33 34 35 36 37 41 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06465 0.00061 0.00854 0.01136 0.01267 Eigenvalues --- 0.01551 0.01860 0.02202 0.02617 0.02800 Eigenvalues --- 0.03097 0.03418 0.03968 0.04332 0.04955 Eigenvalues --- 0.06306 0.08649 0.09748 0.10446 0.10902 Eigenvalues --- 0.10964 0.11096 0.11327 0.12814 0.15098 Eigenvalues --- 0.15403 0.15580 0.16139 0.17454 0.17683 Eigenvalues --- 0.23048 0.24991 0.25931 0.26229 0.26558 Eigenvalues --- 0.26818 0.27312 0.27781 0.28192 0.28641 Eigenvalues --- 0.31818 0.43041 0.47291 0.48761 0.49977 Eigenvalues --- 0.52714 0.53200 0.54030 0.57553 0.68639 Eigenvalues --- 0.74702 Eigenvectors required to have negative eigenvalues: D20 D22 D11 D10 R14 1 0.37524 0.37040 -0.34383 -0.32115 -0.27857 D14 D13 D9 A22 D38 1 -0.25497 -0.23229 -0.18504 0.16601 0.16349 RFO step: Lambda0=3.191851559D-05 Lambda=-4.78052800D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09934805 RMS(Int)= 0.00304667 Iteration 2 RMS(Cart)= 0.00499265 RMS(Int)= 0.00095278 Iteration 3 RMS(Cart)= 0.00001504 RMS(Int)= 0.00095273 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00095273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76188 0.00201 0.00000 0.00162 0.00163 2.76351 R2 2.75689 0.00128 0.00000 -0.00619 -0.00616 2.75073 R3 2.57106 0.02052 0.00000 0.04714 0.04714 2.61820 R4 2.76250 -0.00246 0.00000 -0.00896 -0.00897 2.75353 R5 2.61367 -0.01928 0.00000 -0.02671 -0.02671 2.58697 R6 2.55198 0.00347 0.00000 0.01173 0.01170 2.56369 R7 2.05964 -0.00009 0.00000 -0.00019 -0.00019 2.05945 R8 2.74160 -0.00040 0.00000 -0.00674 -0.00675 2.73485 R9 2.05933 -0.00004 0.00000 -0.00040 -0.00040 2.05893 R10 2.55590 0.00195 0.00000 0.00706 0.00707 2.56298 R11 2.05923 -0.00002 0.00000 -0.00051 -0.00051 2.05872 R12 2.05987 0.00010 0.00000 -0.00048 -0.00048 2.05940 R13 2.05505 0.00024 0.00000 -0.00828 -0.00828 2.04677 R14 4.24144 0.00645 0.00000 0.21015 0.21015 4.45159 R15 2.05740 0.00146 0.00000 -0.00436 -0.00436 2.05304 R16 2.04380 -0.00022 0.00000 0.00466 0.00466 2.04846 R17 2.04446 -0.00070 0.00000 0.00703 0.00703 2.05150 R18 2.69124 0.00114 0.00000 0.00303 0.00303 2.69427 R19 2.69127 0.00053 0.00000 0.00064 0.00064 2.69190 A1 2.05054 -0.00006 0.00000 0.01272 0.01217 2.06271 A2 2.08597 -0.00123 0.00000 -0.00724 -0.00744 2.07853 A3 2.11384 0.00157 0.00000 0.00534 0.00519 2.11903 A4 2.06246 0.00032 0.00000 -0.00758 -0.00804 2.05442 A5 2.08502 0.00164 0.00000 0.01071 0.01071 2.09573 A6 2.12141 -0.00204 0.00000 -0.00804 -0.00800 2.11341 A7 2.11715 0.00014 0.00000 0.00393 0.00352 2.12068 A8 2.04135 -0.00024 0.00000 0.00191 0.00206 2.04341 A9 2.12398 0.00012 0.00000 -0.00526 -0.00512 2.11886 A10 2.10329 0.00012 0.00000 0.00268 0.00232 2.10561 A11 2.12539 0.00004 0.00000 -0.00342 -0.00325 2.12214 A12 2.05389 -0.00014 0.00000 0.00101 0.00118 2.05507 A13 2.10437 -0.00021 0.00000 -0.00077 -0.00108 2.10328 A14 2.05468 0.00005 0.00000 0.00160 0.00175 2.05643 A15 2.12412 0.00017 0.00000 -0.00085 -0.00069 2.12343 A16 2.12265 -0.00021 0.00000 -0.00427 -0.00458 2.11807 A17 2.04145 0.00013 0.00000 0.00259 0.00272 2.04417 A18 2.11907 0.00007 0.00000 0.00165 0.00178 2.12085 A19 2.12440 -0.00064 0.00000 -0.00543 -0.00573 2.11867 A20 1.64297 0.00125 0.00000 -0.03958 -0.03904 1.60393 A21 2.14549 0.00039 0.00000 0.01823 0.01375 2.15925 A22 1.89635 0.00140 0.00000 0.08428 0.08422 1.98057 A23 1.93080 0.00036 0.00000 0.01664 0.01858 1.94939 A24 1.55676 -0.00302 0.00000 -0.11058 -0.10941 1.44735 A25 2.12209 -0.00054 0.00000 -0.00543 -0.00733 2.11476 A26 2.18171 -0.00046 0.00000 -0.01387 -0.01576 2.16595 A27 1.95907 0.00085 0.00000 -0.00217 -0.00417 1.95489 A28 1.84773 0.00082 0.00000 0.02641 0.02463 1.87236 A29 1.94970 0.00105 0.00000 0.04719 0.04547 1.99517 A30 2.25434 -0.00111 0.00000 -0.00987 -0.01209 2.24225 D1 -0.05257 -0.00009 0.00000 0.06085 0.06091 0.00834 D2 2.91103 -0.00077 0.00000 0.02972 0.02970 2.94072 D3 -2.92483 -0.00147 0.00000 0.01658 0.01662 -2.90821 D4 0.03877 -0.00216 0.00000 -0.01455 -0.01459 0.02418 D5 -0.03768 0.00093 0.00000 -0.01336 -0.01354 -0.05122 D6 3.09955 0.00048 0.00000 -0.02311 -0.02328 3.07628 D7 2.83004 0.00188 0.00000 0.02964 0.02981 2.85985 D8 -0.31591 0.00143 0.00000 0.01989 0.02007 -0.29584 D9 2.86890 0.00040 0.00000 -0.00389 -0.00399 2.86491 D10 0.86283 -0.00198 0.00000 -0.07738 -0.07759 0.78524 D11 -0.73803 0.00079 0.00000 0.07881 0.07881 -0.65922 D12 0.00664 -0.00075 0.00000 -0.05087 -0.05076 -0.04412 D13 -1.99943 -0.00313 0.00000 -0.12436 -0.12436 -2.12379 D14 2.68290 -0.00037 0.00000 0.03183 0.03203 2.71493 D15 0.07798 -0.00044 0.00000 -0.05608 -0.05590 0.02208 D16 -3.02405 -0.00102 0.00000 -0.07241 -0.07225 -3.09630 D17 -2.88171 -0.00014 0.00000 -0.02628 -0.02636 -2.90808 D18 0.29944 -0.00072 0.00000 -0.04261 -0.04271 0.25673 D19 -2.85340 -0.00064 0.00000 -0.01229 -0.01196 -2.86536 D20 0.52035 0.00010 0.00000 0.10902 0.10882 0.62917 D21 0.10400 -0.00108 0.00000 -0.04436 -0.04415 0.05985 D22 -2.80543 -0.00034 0.00000 0.07695 0.07662 -2.72881 D23 -0.01381 0.00017 0.00000 0.00172 0.00181 -0.01200 D24 -3.11687 -0.00033 0.00000 -0.00688 -0.00678 -3.12366 D25 3.08635 0.00077 0.00000 0.01901 0.01904 3.10538 D26 -0.01672 0.00027 0.00000 0.01041 0.01044 -0.00628 D27 -0.07976 0.00070 0.00000 0.04828 0.04833 -0.03142 D28 3.06877 0.00058 0.00000 0.05143 0.05146 3.12023 D29 3.02485 0.00119 0.00000 0.05643 0.05651 3.08136 D30 -0.10981 0.00106 0.00000 0.05959 0.05964 -0.05017 D31 0.10480 -0.00129 0.00000 -0.04168 -0.04167 0.06313 D32 -3.03224 -0.00082 0.00000 -0.03150 -0.03151 -3.06374 D33 -3.04400 -0.00116 0.00000 -0.04495 -0.04491 -3.08891 D34 0.10215 -0.00069 0.00000 -0.03477 -0.03474 0.06740 D35 -2.77301 0.00055 0.00000 0.04824 0.04659 -2.72642 D36 0.97823 0.00021 0.00000 -0.01624 -0.01875 0.95948 D37 1.31973 0.00021 0.00000 0.04492 0.04432 1.36405 D38 -1.21222 -0.00013 0.00000 -0.01957 -0.02101 -1.23324 D39 -0.62697 0.00075 0.00000 0.05681 0.06034 -0.56663 D40 3.12427 0.00040 0.00000 -0.00767 -0.00500 3.11927 Item Value Threshold Converged? Maximum Force 0.020515 0.000450 NO RMS Force 0.003246 0.000300 NO Maximum Displacement 0.481714 0.001800 NO RMS Displacement 0.101629 0.001200 NO Predicted change in Energy=-2.773613D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692050 0.703836 0.529823 2 6 0 -0.809851 -0.750973 0.439116 3 6 0 -2.036983 -1.297481 -0.125354 4 6 0 -3.029887 -0.491173 -0.577564 5 6 0 -2.904654 0.948452 -0.498522 6 6 0 -1.807227 1.514356 0.062617 7 6 0 0.547395 1.264184 0.793225 8 6 0 0.288830 -1.542189 0.641447 9 1 0 -2.132177 -2.382889 -0.148142 10 1 0 -3.954864 -0.898276 -0.984719 11 1 0 -3.720723 1.552337 -0.893754 12 1 0 -1.727477 2.593043 0.195690 13 1 0 0.738793 2.316356 0.621729 14 1 0 0.294697 -2.582541 0.337006 15 16 0 1.604956 -0.148616 -0.767157 16 8 0 2.976117 -0.246181 -0.388808 17 8 0 1.048809 -0.095654 -2.077531 18 1 0 1.272665 0.830150 1.475804 19 1 0 1.070968 -1.324840 1.362251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462386 0.000000 3 C 2.498673 1.457103 0.000000 4 C 2.849533 2.455544 1.356645 0.000000 5 C 2.452130 2.855767 2.436456 1.447222 0.000000 6 C 1.455625 2.503642 2.827463 2.434517 1.356270 7 C 1.385494 2.455273 3.752988 4.213940 3.699315 8 C 2.453408 1.368963 2.461152 3.688429 4.207274 9 H 3.472963 2.180956 1.089813 2.137493 3.437632 10 H 3.937836 3.455447 2.139191 1.089537 2.179389 11 H 3.452446 3.943977 3.398070 2.180175 1.089429 12 H 2.180105 3.476167 3.915997 3.436070 2.138306 13 H 2.157772 3.440952 4.617670 4.850100 4.049793 14 H 3.436731 2.141284 2.702201 4.032756 4.837547 15 S 2.772196 2.765723 3.872405 4.651351 4.648903 16 O 3.898957 3.908174 5.128919 6.013962 6.001886 17 O 3.235440 3.196494 3.844151 4.363725 4.383297 18 H 2.184248 2.812747 4.247857 4.947138 4.621899 19 H 2.813662 2.172322 3.445733 4.612472 4.943268 6 7 8 9 10 6 C 0.000000 7 C 2.478027 0.000000 8 C 3.751128 2.822343 0.000000 9 H 3.916443 4.622490 2.681697 0.000000 10 H 3.395593 5.301665 4.589986 2.495220 0.000000 11 H 2.139522 4.598452 5.292395 4.308760 2.463454 12 H 1.089786 2.701473 4.622157 5.004188 4.306266 13 H 2.727275 1.083102 3.884743 5.560402 5.911425 14 H 4.612801 3.881917 1.083997 2.482932 4.758411 15 S 3.885485 2.355681 2.378740 4.397877 5.614350 16 O 5.116996 3.094687 3.156355 5.542392 6.987047 17 O 3.915266 3.215869 3.172204 4.367225 5.184128 18 H 3.457018 1.086424 2.700384 4.955176 6.030646 19 H 4.246656 2.702030 1.085605 3.696065 5.563202 11 12 13 14 15 11 H 0.000000 12 H 2.498596 0.000000 13 H 4.771550 2.518045 0.000000 14 H 5.893690 5.558401 4.927218 0.000000 15 S 5.592148 4.421412 2.958941 2.976566 0.000000 16 O 6.952503 5.525090 3.548718 3.629792 1.425745 17 O 5.183207 4.483792 3.633168 3.547292 1.424494 18 H 5.574072 3.707740 1.795347 3.728235 2.469671 19 H 6.027272 4.953985 3.730553 1.798759 2.490588 16 17 18 19 16 O 0.000000 17 O 2.566897 0.000000 18 H 2.745362 3.678779 0.000000 19 H 2.803446 3.652875 2.167385 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657864 -0.754554 0.673848 2 6 0 0.653447 0.707284 0.713614 3 6 0 1.788582 1.404564 0.123343 4 6 0 2.805929 0.729363 -0.467923 5 6 0 2.800897 -0.717006 -0.517346 6 6 0 1.795993 -1.422161 0.059188 7 6 0 -0.510647 -1.439870 0.964572 8 6 0 -0.486313 1.380678 1.062252 9 1 0 1.795863 2.491852 0.197114 10 1 0 3.663296 1.248523 -0.895106 11 1 0 3.630673 -1.211488 -1.021144 12 1 0 1.811677 -2.511260 0.094575 13 1 0 -0.630534 -2.485129 0.707336 14 1 0 -0.596739 2.439648 0.858688 15 16 0 -1.788724 0.010494 -0.381605 16 8 0 -3.131622 -0.043384 0.094283 17 8 0 -1.328393 0.121849 -1.725063 18 1 0 -1.215536 -1.131720 1.731704 19 1 0 -1.193501 1.034157 1.809479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9781276 0.7115452 0.6667168 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 338.1760484389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991532 -0.128383 -0.003156 -0.019288 Ang= -14.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.477455420662E-02 A.U. after 18 cycles NFock= 17 Conv=0.51D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011114844 0.002444235 0.000503058 2 6 -0.003468978 0.004977469 -0.002305456 3 6 -0.002974952 0.001018912 0.000124761 4 6 0.001058431 -0.001480212 0.001437274 5 6 0.000702250 0.000645773 0.001439464 6 6 -0.000439340 -0.000381454 -0.000300735 7 6 -0.010086888 -0.004325341 0.000000459 8 6 0.004549356 -0.002341428 0.001875986 9 1 0.000205206 -0.000019291 -0.000785038 10 1 0.000412542 -0.000089593 -0.000808473 11 1 -0.000396432 0.000046769 0.000930783 12 1 0.000592721 0.000086977 -0.001463157 13 1 -0.000495855 -0.000258906 -0.000714224 14 1 0.000410565 -0.000131103 -0.000028867 15 16 -0.000847782 -0.000643805 -0.000375148 16 8 -0.000478625 -0.000134073 0.000288521 17 8 0.000528921 0.000719381 -0.000145808 18 1 -0.000474268 0.000301462 0.000104106 19 1 0.000088285 -0.000435772 0.000222494 ------------------------------------------------------------------- Cartesian Forces: Max 0.011114844 RMS 0.002477116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012520755 RMS 0.001585607 Search for a saddle point. Step number 45 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 29 31 32 33 34 35 36 37 38 39 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06607 0.00444 0.00852 0.00947 0.01195 Eigenvalues --- 0.01616 0.01865 0.02231 0.02611 0.02816 Eigenvalues --- 0.03095 0.03403 0.03936 0.04352 0.05002 Eigenvalues --- 0.06268 0.08603 0.09763 0.10456 0.10903 Eigenvalues --- 0.10960 0.11104 0.11325 0.12780 0.15183 Eigenvalues --- 0.15392 0.15581 0.16154 0.17460 0.17655 Eigenvalues --- 0.22967 0.24985 0.25902 0.26266 0.26558 Eigenvalues --- 0.26857 0.27285 0.27794 0.28195 0.28626 Eigenvalues --- 0.31842 0.43108 0.47248 0.48808 0.50177 Eigenvalues --- 0.52766 0.53246 0.53999 0.58890 0.68616 Eigenvalues --- 0.74718 Eigenvectors required to have negative eigenvalues: D20 D22 D11 D10 R14 1 0.38385 0.37770 -0.33280 -0.32817 -0.25198 D14 D13 D9 A22 D38 1 -0.24731 -0.24268 -0.18542 0.17501 0.15838 RFO step: Lambda0=2.788038540D-06 Lambda=-1.50141828D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05030509 RMS(Int)= 0.00109148 Iteration 2 RMS(Cart)= 0.00159758 RMS(Int)= 0.00016976 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00016975 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76351 -0.00189 0.00000 -0.00597 -0.00588 2.75763 R2 2.75073 -0.00047 0.00000 0.00663 0.00661 2.75734 R3 2.61820 -0.01252 0.00000 -0.03594 -0.03594 2.58226 R4 2.75353 0.00109 0.00000 0.00109 0.00120 2.75473 R5 2.58697 0.00604 0.00000 0.01460 0.01460 2.60157 R6 2.56369 -0.00207 0.00000 -0.00570 -0.00567 2.55802 R7 2.05945 0.00002 0.00000 0.00036 0.00036 2.05980 R8 2.73485 0.00039 0.00000 0.00319 0.00310 2.73796 R9 2.05893 -0.00001 0.00000 -0.00003 -0.00003 2.05890 R10 2.56298 -0.00126 0.00000 -0.00488 -0.00500 2.55798 R11 2.05872 -0.00001 0.00000 0.00024 0.00024 2.05896 R12 2.05940 -0.00005 0.00000 0.00016 0.00016 2.05956 R13 2.04677 -0.00023 0.00000 0.00122 0.00122 2.04799 R14 4.45159 -0.00017 0.00000 0.07196 0.07196 4.52355 R15 2.05304 -0.00037 0.00000 -0.00127 -0.00127 2.05178 R16 2.04846 0.00014 0.00000 0.00043 0.00043 2.04889 R17 2.05150 0.00012 0.00000 0.00110 0.00110 2.05259 R18 2.69427 -0.00037 0.00000 -0.00064 -0.00064 2.69363 R19 2.69190 -0.00005 0.00000 -0.00114 -0.00114 2.69076 A1 2.06271 0.00033 0.00000 -0.00526 -0.00589 2.05681 A2 2.07853 -0.00063 0.00000 0.01595 0.01578 2.09431 A3 2.11903 0.00039 0.00000 -0.00083 -0.00109 2.11793 A4 2.05442 -0.00011 0.00000 0.00612 0.00597 2.06039 A5 2.09573 -0.00114 0.00000 -0.00741 -0.00744 2.08829 A6 2.11341 0.00133 0.00000 0.00486 0.00488 2.11829 A7 2.12068 -0.00013 0.00000 -0.00103 -0.00124 2.11944 A8 2.04341 0.00021 0.00000 0.00057 0.00064 2.04405 A9 2.11886 -0.00008 0.00000 0.00070 0.00077 2.11964 A10 2.10561 -0.00002 0.00000 -0.00073 -0.00123 2.10438 A11 2.12214 -0.00010 0.00000 0.00110 0.00118 2.12332 A12 2.05507 0.00013 0.00000 0.00034 0.00042 2.05549 A13 2.10328 0.00013 0.00000 0.00217 0.00163 2.10491 A14 2.05643 0.00003 0.00000 -0.00166 -0.00140 2.05503 A15 2.12343 -0.00015 0.00000 -0.00044 -0.00019 2.12324 A16 2.11807 -0.00016 0.00000 0.00261 0.00214 2.12021 A17 2.04417 0.00017 0.00000 -0.00109 -0.00087 2.04330 A18 2.12085 -0.00001 0.00000 -0.00159 -0.00135 2.11950 A19 2.11867 0.00041 0.00000 0.00186 0.00176 2.12043 A20 1.60393 -0.00120 0.00000 -0.01621 -0.01604 1.58789 A21 2.15925 -0.00050 0.00000 0.01170 0.01120 2.17045 A22 1.98057 0.00014 0.00000 0.01402 0.01401 1.99458 A23 1.94939 0.00016 0.00000 -0.00199 -0.00203 1.94735 A24 1.44735 0.00086 0.00000 -0.02709 -0.02685 1.42050 A25 2.11476 0.00031 0.00000 -0.00020 -0.00033 2.11443 A26 2.16595 0.00022 0.00000 -0.00218 -0.00232 2.16363 A27 1.95489 -0.00051 0.00000 -0.00653 -0.00667 1.94823 A28 1.87236 -0.00047 0.00000 -0.00089 -0.00089 1.87147 A29 1.99517 -0.00010 0.00000 0.00049 0.00048 1.99566 A30 2.24225 0.00017 0.00000 0.00234 0.00233 2.24458 D1 0.00834 -0.00015 0.00000 0.00914 0.00912 0.01745 D2 2.94072 0.00044 0.00000 0.02854 0.02850 2.96923 D3 -2.90821 -0.00066 0.00000 -0.03841 -0.03854 -2.94675 D4 0.02418 -0.00007 0.00000 -0.01901 -0.01916 0.00502 D5 -0.05122 0.00076 0.00000 0.05017 0.05023 -0.00098 D6 3.07628 0.00062 0.00000 0.04461 0.04469 3.12096 D7 2.85985 0.00115 0.00000 0.10111 0.10084 2.96069 D8 -0.29584 0.00101 0.00000 0.09556 0.09530 -0.20055 D9 2.86491 -0.00006 0.00000 0.00108 0.00116 2.86607 D10 0.78524 0.00048 0.00000 -0.00526 -0.00525 0.77999 D11 -0.65922 0.00022 0.00000 0.03877 0.03896 -0.62026 D12 -0.04412 -0.00058 0.00000 -0.04757 -0.04767 -0.09180 D13 -2.12379 -0.00004 0.00000 -0.05391 -0.05408 -2.17788 D14 2.71493 -0.00029 0.00000 -0.00987 -0.00988 2.70506 D15 0.02208 -0.00034 0.00000 -0.04477 -0.04476 -0.02268 D16 -3.09630 -0.00044 0.00000 -0.05634 -0.05632 3.13056 D17 -2.90808 -0.00062 0.00000 -0.06283 -0.06295 -2.97102 D18 0.25673 -0.00073 0.00000 -0.07440 -0.07451 0.18222 D19 -2.86536 -0.00003 0.00000 0.00087 0.00091 -2.86445 D20 0.62917 0.00000 0.00000 0.03412 0.03412 0.66329 D21 0.05985 0.00040 0.00000 0.02102 0.02102 0.08086 D22 -2.72881 0.00043 0.00000 0.05427 0.05423 -2.67458 D23 -0.01200 0.00025 0.00000 0.02285 0.02283 0.01083 D24 -3.12366 -0.00020 0.00000 -0.00591 -0.00595 -3.12961 D25 3.10538 0.00036 0.00000 0.03492 0.03489 3.14027 D26 -0.00628 -0.00008 0.00000 0.00616 0.00611 -0.00017 D27 -0.03142 0.00037 0.00000 0.03811 0.03807 0.00664 D28 3.12023 0.00013 0.00000 0.03061 0.03054 -3.13242 D29 3.08136 0.00080 0.00000 0.06580 0.06577 -3.13606 D30 -0.05017 0.00055 0.00000 0.05831 0.05824 0.00807 D31 0.06313 -0.00089 0.00000 -0.07444 -0.07453 -0.01140 D32 -3.06374 -0.00073 0.00000 -0.06864 -0.06875 -3.13249 D33 -3.08891 -0.00063 0.00000 -0.06665 -0.06672 3.12756 D34 0.06740 -0.00048 0.00000 -0.06086 -0.06093 0.00647 D35 -2.72642 0.00037 0.00000 0.03597 0.03579 -2.69063 D36 0.95948 0.00085 0.00000 0.03249 0.03230 0.99178 D37 1.36405 0.00052 0.00000 0.03795 0.03792 1.40197 D38 -1.23324 0.00100 0.00000 0.03447 0.03444 -1.19880 D39 -0.56663 -0.00002 0.00000 0.05100 0.05122 -0.51541 D40 3.11927 0.00046 0.00000 0.04752 0.04773 -3.11618 Item Value Threshold Converged? Maximum Force 0.012521 0.000450 NO RMS Force 0.001586 0.000300 NO Maximum Displacement 0.223561 0.001800 NO RMS Displacement 0.050531 0.001200 NO Predicted change in Energy=-8.252036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681485 0.712169 0.491391 2 6 0 -0.803967 -0.739288 0.403341 3 6 0 -2.034240 -1.291083 -0.150695 4 6 0 -3.050051 -0.490406 -0.549941 5 6 0 -2.936063 0.950430 -0.448933 6 6 0 -1.809238 1.520013 0.039068 7 6 0 0.526476 1.279199 0.785607 8 6 0 0.300774 -1.530612 0.623869 9 1 0 -2.105193 -2.376616 -0.219161 10 1 0 -3.975440 -0.899325 -0.954289 11 1 0 -3.784836 1.550518 -0.775451 12 1 0 -1.712086 2.601825 0.128863 13 1 0 0.714233 2.332640 0.613802 14 1 0 0.313597 -2.572202 0.323086 15 16 0 1.633539 -0.181844 -0.753827 16 8 0 2.982836 -0.314656 -0.313890 17 8 0 1.135869 -0.116561 -2.086317 18 1 0 1.255870 0.849314 1.465344 19 1 0 1.056741 -1.321614 1.375289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459275 0.000000 3 C 2.501048 1.457740 0.000000 4 C 2.853185 2.452668 1.353644 0.000000 5 C 2.454404 2.850851 2.434463 1.448864 0.000000 6 C 1.459121 2.499541 2.826463 2.434817 1.353626 7 C 1.366475 2.447549 3.747036 4.207937 3.690712 8 C 2.452030 1.376691 2.471764 3.699714 4.217059 9 H 3.474539 2.182094 1.090001 2.135406 3.436914 10 H 3.941705 3.453550 2.137169 1.089521 2.181120 11 H 3.455214 3.939332 3.395526 2.180856 1.089557 12 H 2.182742 3.473191 3.916206 3.436978 2.135199 13 H 2.142181 3.433070 4.611933 4.847032 4.045314 14 H 3.435929 2.148246 2.716261 4.050947 4.854404 15 S 2.776538 2.755217 3.879018 4.698169 4.717655 16 O 3.889742 3.877449 5.113814 6.040060 6.054093 17 O 3.261004 3.217010 3.895604 4.474610 4.516650 18 H 2.172726 2.809704 4.244727 4.939350 4.609445 19 H 2.817619 2.178537 3.447278 4.611199 4.942920 6 7 8 9 10 6 C 0.000000 7 C 2.463914 0.000000 8 C 3.755057 2.823497 0.000000 9 H 3.916374 4.615216 2.686093 0.000000 10 H 3.395936 5.295323 4.601642 2.494118 0.000000 11 H 2.137138 4.593248 5.305060 4.307323 2.463745 12 H 1.089872 2.681755 4.623167 5.006049 4.307440 13 H 2.712672 1.083747 3.885327 5.551583 5.907414 14 H 4.618800 3.884910 1.084225 2.486530 4.777661 15 S 3.921443 2.393761 2.343818 4.368181 5.658234 16 O 5.143400 3.127774 3.090533 5.490782 7.012100 17 O 3.983628 3.250762 3.168916 4.370194 5.293362 18 H 3.446590 1.085753 2.698951 4.953879 6.023202 19 H 4.251372 2.719032 1.086186 3.695013 5.561304 11 12 13 14 15 11 H 0.000000 12 H 2.493857 0.000000 13 H 4.773191 2.488905 0.000000 14 H 5.916143 5.559826 4.929756 0.000000 15 S 5.688614 4.440852 3.006354 2.935268 0.000000 16 O 7.035147 5.544743 3.607679 3.553461 1.425407 17 O 5.358251 4.517465 3.669742 3.537163 1.423891 18 H 5.560716 3.696787 1.794087 3.728190 2.476013 19 H 6.026250 4.961185 3.748433 1.795373 2.482923 16 17 18 19 16 O 0.000000 17 O 2.567494 0.000000 18 H 2.739144 3.682609 0.000000 19 H 2.752659 3.666215 2.181901 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664798 -0.772674 0.615372 2 6 0 0.644968 0.684618 0.688806 3 6 0 1.774887 1.414747 0.127380 4 6 0 2.828958 0.768910 -0.424146 5 6 0 2.857180 -0.678441 -0.484029 6 6 0 1.826824 -1.408522 0.003467 7 6 0 -0.460491 -1.487202 0.916084 8 6 0 -0.509570 1.331800 1.067587 9 1 0 1.739359 2.502849 0.180988 10 1 0 3.680336 1.310681 -0.834871 11 1 0 3.732025 -1.150690 -0.929855 12 1 0 1.837544 -2.497916 -0.026944 13 1 0 -0.561453 -2.529048 0.635244 14 1 0 -0.641136 2.393425 0.890986 15 16 0 -1.807958 0.014532 -0.372023 16 8 0 -3.128077 -0.038101 0.163048 17 8 0 -1.404854 0.145830 -1.731337 18 1 0 -1.175207 -1.209881 1.684936 19 1 0 -1.186009 0.966822 1.835063 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0019807 0.7031965 0.6565646 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 337.8465412814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.011897 -0.002717 -0.004617 Ang= -1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.412062495701E-02 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006103104 -0.001574456 -0.001427475 2 6 0.001330044 -0.002364394 -0.000248134 3 6 0.001400980 -0.000709074 0.000211893 4 6 -0.000936510 0.000917455 -0.000100647 5 6 -0.000897125 -0.000543751 0.000000217 6 6 0.000536440 0.000403677 0.000220705 7 6 0.005878527 0.002723424 0.002193191 8 6 -0.002159390 0.000139708 0.000667309 9 1 0.000056302 -0.000011769 0.000003436 10 1 -0.000048217 0.000027603 -0.000003241 11 1 -0.000003109 -0.000009561 -0.000069769 12 1 0.000199376 0.000043199 -0.000323756 13 1 0.000036378 0.000239316 -0.000201835 14 1 -0.000102161 0.000034221 -0.000147058 15 16 0.000197279 -0.000114645 -0.000756369 16 8 0.000134365 -0.000002853 0.000203481 17 8 0.000079145 0.000319669 -0.000214264 18 1 0.000212331 0.000138986 0.000222065 19 1 0.000188450 0.000343246 -0.000229749 ------------------------------------------------------------------- Cartesian Forces: Max 0.006103104 RMS 0.001378945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007461970 RMS 0.000917686 Search for a saddle point. Step number 46 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 29 30 31 32 33 34 35 36 37 38 39 41 42 43 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06463 0.00323 0.00827 0.01013 0.01172 Eigenvalues --- 0.01601 0.01887 0.02216 0.02624 0.02811 Eigenvalues --- 0.03084 0.03355 0.03891 0.04373 0.05049 Eigenvalues --- 0.06222 0.08584 0.09790 0.10466 0.10907 Eigenvalues --- 0.10969 0.11108 0.11324 0.12739 0.15130 Eigenvalues --- 0.15414 0.15599 0.16158 0.17549 0.17738 Eigenvalues --- 0.23108 0.24992 0.25911 0.26270 0.26558 Eigenvalues --- 0.26861 0.27272 0.27795 0.28198 0.28645 Eigenvalues --- 0.31979 0.43224 0.47270 0.48831 0.50390 Eigenvalues --- 0.52773 0.53277 0.54010 0.59562 0.68761 Eigenvalues --- 0.75003 Eigenvectors required to have negative eigenvalues: D11 R14 D20 D22 D10 1 -0.35983 -0.35172 0.33902 0.33834 -0.29379 D14 D13 D38 D9 A22 1 -0.26796 -0.20192 0.18665 -0.17503 0.14870 RFO step: Lambda0=2.173753135D-05 Lambda=-2.53746603D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02231145 RMS(Int)= 0.00021653 Iteration 2 RMS(Cart)= 0.00026003 RMS(Int)= 0.00003027 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75763 0.00186 0.00000 0.00127 0.00127 2.75890 R2 2.75734 0.00020 0.00000 -0.00346 -0.00347 2.75387 R3 2.58226 0.00746 0.00000 0.01596 0.01596 2.59823 R4 2.75473 -0.00039 0.00000 -0.00119 -0.00118 2.75354 R5 2.60157 -0.00191 0.00000 -0.00417 -0.00417 2.59740 R6 2.55802 0.00124 0.00000 0.00283 0.00284 2.56085 R7 2.05980 0.00001 0.00000 -0.00021 -0.00021 2.05960 R8 2.73796 -0.00023 0.00000 -0.00188 -0.00188 2.73608 R9 2.05890 0.00003 0.00000 0.00003 0.00003 2.05893 R10 2.55798 0.00086 0.00000 0.00266 0.00266 2.56064 R11 2.05896 0.00002 0.00000 -0.00005 -0.00005 2.05891 R12 2.05956 0.00003 0.00000 0.00002 0.00002 2.05958 R13 2.04799 0.00027 0.00000 0.00027 0.00027 2.04825 R14 4.52355 0.00056 0.00000 -0.03882 -0.03882 4.48473 R15 2.05178 0.00023 0.00000 -0.00028 -0.00028 2.05150 R16 2.04889 0.00001 0.00000 -0.00018 -0.00018 2.04871 R17 2.05259 0.00004 0.00000 -0.00041 -0.00041 2.05218 R18 2.69363 0.00019 0.00000 0.00059 0.00059 2.69422 R19 2.69076 0.00019 0.00000 0.00006 0.00006 2.69083 A1 2.05681 -0.00024 0.00000 0.00262 0.00257 2.05938 A2 2.09431 0.00091 0.00000 -0.00256 -0.00254 2.09177 A3 2.11793 -0.00064 0.00000 0.00006 0.00009 2.11802 A4 2.06039 -0.00006 0.00000 -0.00147 -0.00152 2.05887 A5 2.08829 0.00073 0.00000 0.00289 0.00290 2.09119 A6 2.11829 -0.00062 0.00000 -0.00015 -0.00014 2.11815 A7 2.11944 0.00008 0.00000 -0.00030 -0.00033 2.11911 A8 2.04405 -0.00010 0.00000 0.00057 0.00058 2.04463 A9 2.11964 0.00001 0.00000 -0.00032 -0.00031 2.11933 A10 2.10438 0.00007 0.00000 0.00049 0.00046 2.10484 A11 2.12332 0.00001 0.00000 -0.00068 -0.00067 2.12265 A12 2.05549 -0.00008 0.00000 0.00020 0.00021 2.05569 A13 2.10491 0.00002 0.00000 -0.00015 -0.00020 2.10471 A14 2.05503 -0.00004 0.00000 0.00065 0.00066 2.05569 A15 2.12324 0.00002 0.00000 -0.00048 -0.00047 2.12278 A16 2.12021 0.00012 0.00000 -0.00125 -0.00131 2.11890 A17 2.04330 -0.00012 0.00000 0.00116 0.00119 2.04449 A18 2.11950 -0.00001 0.00000 0.00015 0.00017 2.11967 A19 2.12043 -0.00019 0.00000 -0.00527 -0.00531 2.11512 A20 1.58789 0.00123 0.00000 0.00389 0.00388 1.59177 A21 2.17045 0.00011 0.00000 -0.00132 -0.00143 2.16902 A22 1.99458 -0.00116 0.00000 -0.01228 -0.01230 1.98228 A23 1.94735 -0.00004 0.00000 0.00338 0.00344 1.95080 A24 1.42050 0.00018 0.00000 0.01877 0.01880 1.43930 A25 2.11443 -0.00009 0.00000 -0.00001 -0.00004 2.11439 A26 2.16363 -0.00004 0.00000 0.00273 0.00270 2.16633 A27 1.94823 0.00023 0.00000 0.00221 0.00218 1.95040 A28 1.87147 -0.00022 0.00000 -0.00169 -0.00176 1.86971 A29 1.99566 -0.00017 0.00000 -0.00995 -0.01002 1.98564 A30 2.24458 0.00016 0.00000 0.00006 -0.00003 2.24456 D1 0.01745 0.00004 0.00000 -0.01439 -0.01440 0.00306 D2 2.96923 0.00025 0.00000 -0.00711 -0.00711 2.96212 D3 -2.94675 -0.00012 0.00000 -0.01517 -0.01517 -2.96192 D4 0.00502 0.00009 0.00000 -0.00788 -0.00788 -0.00287 D5 -0.00098 0.00003 0.00000 0.02394 0.02395 0.02296 D6 3.12096 0.00010 0.00000 0.02696 0.02697 -3.13525 D7 2.96069 0.00036 0.00000 0.02445 0.02446 2.98515 D8 -0.20055 0.00042 0.00000 0.02747 0.02748 -0.17307 D9 2.86607 0.00049 0.00000 -0.00264 -0.00264 2.86343 D10 0.77999 0.00110 0.00000 0.01160 0.01159 0.79158 D11 -0.62026 0.00005 0.00000 -0.01403 -0.01404 -0.63430 D12 -0.09180 0.00027 0.00000 -0.00370 -0.00369 -0.09548 D13 -2.17788 0.00089 0.00000 0.01055 0.01055 -2.16733 D14 2.70506 -0.00016 0.00000 -0.01509 -0.01508 2.68997 D15 -0.02268 -0.00009 0.00000 -0.00476 -0.00477 -0.02745 D16 3.13056 0.00007 0.00000 -0.00028 -0.00028 3.13028 D17 -2.97102 -0.00046 0.00000 -0.01251 -0.01252 -2.98354 D18 0.18222 -0.00030 0.00000 -0.00803 -0.00803 0.17419 D19 -2.86445 -0.00009 0.00000 0.00441 0.00441 -2.86003 D20 0.66329 -0.00048 0.00000 -0.01218 -0.01218 0.65111 D21 0.08086 0.00020 0.00000 0.01181 0.01182 0.09268 D22 -2.67458 -0.00019 0.00000 -0.00478 -0.00478 -2.67936 D23 0.01083 0.00007 0.00000 0.01548 0.01548 0.02631 D24 -3.12961 0.00007 0.00000 0.01072 0.01073 -3.11889 D25 3.14027 -0.00009 0.00000 0.01081 0.01081 -3.13211 D26 -0.00017 -0.00010 0.00000 0.00605 0.00605 0.00588 D27 0.00664 0.00001 0.00000 -0.00615 -0.00614 0.00050 D28 -3.13242 -0.00007 0.00000 -0.01227 -0.01226 3.13851 D29 -3.13606 0.00001 0.00000 -0.00157 -0.00157 -3.13762 D30 0.00807 -0.00007 0.00000 -0.00769 -0.00769 0.00038 D31 -0.01140 -0.00005 0.00000 -0.01402 -0.01401 -0.02541 D32 -3.13249 -0.00012 0.00000 -0.01718 -0.01717 3.13352 D33 3.12756 0.00002 0.00000 -0.00766 -0.00765 3.11991 D34 0.00647 -0.00004 0.00000 -0.01082 -0.01082 -0.00435 D35 -2.69063 0.00010 0.00000 0.01155 0.01153 -2.67910 D36 0.99178 0.00036 0.00000 0.02729 0.02723 1.01901 D37 1.40197 0.00002 0.00000 0.01962 0.01959 1.42156 D38 -1.19880 0.00028 0.00000 0.03536 0.03529 -1.16351 D39 -0.51541 -0.00001 0.00000 0.00796 0.00806 -0.50735 D40 -3.11618 0.00025 0.00000 0.02370 0.02377 -3.09242 Item Value Threshold Converged? Maximum Force 0.007462 0.000450 NO RMS Force 0.000918 0.000300 NO Maximum Displacement 0.120080 0.001800 NO RMS Displacement 0.022329 0.001200 NO Predicted change in Energy=-1.174106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681849 0.705636 0.481618 2 6 0 -0.806208 -0.746592 0.397909 3 6 0 -2.041555 -1.296419 -0.145031 4 6 0 -3.061825 -0.493203 -0.532734 5 6 0 -2.939302 0.946955 -0.447547 6 6 0 -1.802100 1.515782 0.020767 7 6 0 0.533844 1.272047 0.784408 8 6 0 0.293763 -1.540578 0.618953 9 1 0 -2.115871 -2.381740 -0.211528 10 1 0 -3.994929 -0.901503 -0.919645 11 1 0 -3.786584 1.548936 -0.774355 12 1 0 -1.692007 2.598248 0.083897 13 1 0 0.722661 2.324413 0.606390 14 1 0 0.303586 -2.581741 0.316917 15 16 0 1.640490 -0.163328 -0.747646 16 8 0 2.983441 -0.308872 -0.291602 17 8 0 1.163299 -0.053017 -2.084689 18 1 0 1.250309 0.846458 1.480177 19 1 0 1.058173 -1.329581 1.360898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459945 0.000000 3 C 2.499943 1.457113 0.000000 4 C 2.851388 2.453184 1.355146 0.000000 5 C 2.453095 2.851839 2.435199 1.447869 0.000000 6 C 1.457286 2.500474 2.827243 2.435013 1.355031 7 C 1.374923 2.453574 3.754139 4.216611 3.699479 8 C 2.452786 1.374486 2.469210 3.699101 4.216391 9 H 3.474013 2.181821 1.089893 2.136486 3.437144 10 H 3.939915 3.453677 2.138142 1.089537 2.180372 11 H 3.453694 3.940342 3.396649 2.180365 1.089528 12 H 2.181876 3.474363 3.917018 3.437107 2.136574 13 H 2.146778 3.436856 4.616920 4.853751 4.051932 14 H 3.435848 2.146153 2.713878 4.050912 4.853084 15 S 2.767571 2.763843 3.899294 4.718768 4.722000 16 O 3.880908 3.876657 5.123214 6.052881 6.056427 17 O 3.250547 3.243963 3.947076 4.522609 4.528964 18 H 2.179492 2.817512 4.250835 4.943784 4.612923 19 H 2.818318 2.177875 3.446337 4.610830 4.942964 6 7 8 9 10 6 C 0.000000 7 C 2.469654 0.000000 8 C 3.753905 2.827698 0.000000 9 H 3.917025 4.622017 2.683951 0.000000 10 H 3.396489 5.304517 4.600932 2.494672 0.000000 11 H 2.138106 4.601360 5.304304 4.307931 2.463569 12 H 1.089881 2.684015 4.621628 5.006718 4.307994 13 H 2.715006 1.083889 3.888736 5.556450 5.915317 14 H 4.616417 3.888862 1.084132 2.484558 4.778024 15 S 3.906570 2.373216 2.361797 4.395341 5.686161 16 O 5.131115 3.107673 3.095252 5.505105 7.031593 17 O 3.960765 3.222379 3.206028 4.436737 5.355797 18 H 3.448923 1.085607 2.711942 4.961280 6.027191 19 H 4.251259 2.715830 1.085967 3.695148 5.560392 11 12 13 14 15 11 H 0.000000 12 H 2.494976 0.000000 13 H 4.779238 2.485680 0.000000 14 H 5.914631 5.555985 4.932521 0.000000 15 S 5.690843 4.407187 2.977361 2.961305 0.000000 16 O 7.036885 5.518348 3.584927 3.566210 1.425720 17 O 5.365125 4.459231 3.617767 3.591833 1.423926 18 H 5.562974 3.698052 1.796181 3.741925 2.476914 19 H 6.026345 4.962062 3.746135 1.796441 2.478951 16 17 18 19 16 O 0.000000 17 O 2.567789 0.000000 18 H 2.734545 3.677620 0.000000 19 H 2.734824 3.675968 2.187759 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658295 -0.737292 0.638358 2 6 0 0.653886 0.722586 0.651639 3 6 0 1.796690 1.414639 0.070057 4 6 0 2.850517 0.732601 -0.440523 5 6 0 2.855844 -0.715216 -0.451582 6 6 0 1.806848 -1.412499 0.047931 7 6 0 -0.480745 -1.428190 0.978448 8 6 0 -0.490292 1.399403 1.000906 9 1 0 1.774604 2.504284 0.077284 10 1 0 3.715967 1.246839 -0.857237 11 1 0 3.725181 -1.216644 -0.875720 12 1 0 1.792895 -2.502261 0.039902 13 1 0 -0.592705 -2.479066 0.737742 14 1 0 -0.609127 2.453279 0.776036 15 16 0 -1.810741 0.001496 -0.370354 16 8 0 -3.125134 -0.003265 0.181937 17 8 0 -1.422748 0.022712 -1.740236 18 1 0 -1.178874 -1.114871 1.748506 19 1 0 -1.179282 1.072738 1.774150 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053899 0.7011366 0.6545253 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 337.7062895692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999685 0.024900 -0.000611 0.003023 Ang= 2.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400651927907E-02 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000764425 0.000225285 0.000540727 2 6 -0.000014245 0.000378793 -0.000375915 3 6 -0.000183124 0.000112025 -0.000115405 4 6 0.000097343 -0.000136668 0.000150509 5 6 0.000062578 0.000065267 0.000147166 6 6 -0.000038114 -0.000086754 -0.000087312 7 6 -0.000634148 -0.000548844 -0.000525051 8 6 0.000064539 -0.000123923 0.000200967 9 1 -0.000030699 0.000000098 0.000050139 10 1 0.000033752 -0.000005478 -0.000060773 11 1 0.000026992 0.000008680 -0.000045292 12 1 -0.000021426 -0.000004839 0.000002454 13 1 -0.000017477 -0.000004173 -0.000034150 14 1 0.000027961 -0.000000495 -0.000005998 15 16 -0.000095340 -0.000067413 0.000007797 16 8 0.000029848 0.000052251 -0.000029186 17 8 0.000029710 0.000060563 0.000004600 18 1 -0.000153552 0.000012532 0.000200401 19 1 0.000050976 0.000063093 -0.000025678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764425 RMS 0.000210093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001030235 RMS 0.000128930 Search for a saddle point. Step number 47 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 43 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07091 0.00572 0.00757 0.01110 0.01182 Eigenvalues --- 0.01633 0.01906 0.02152 0.02595 0.02795 Eigenvalues --- 0.03080 0.03277 0.03920 0.04345 0.05025 Eigenvalues --- 0.06230 0.08602 0.09772 0.10468 0.10902 Eigenvalues --- 0.10946 0.11109 0.11324 0.12735 0.15153 Eigenvalues --- 0.15394 0.15601 0.16131 0.17539 0.17757 Eigenvalues --- 0.23102 0.24987 0.25910 0.26300 0.26558 Eigenvalues --- 0.26899 0.27273 0.27803 0.28198 0.28647 Eigenvalues --- 0.32436 0.43389 0.47409 0.48868 0.50644 Eigenvalues --- 0.52809 0.53292 0.54048 0.60993 0.69020 Eigenvalues --- 0.75532 Eigenvectors required to have negative eigenvalues: D22 D20 D11 R14 D10 1 -0.35815 -0.35664 0.34712 0.32239 0.30809 D14 D13 D38 D9 A22 1 0.25729 0.21826 -0.19449 0.17763 -0.16174 RFO step: Lambda0=9.907667530D-08 Lambda=-9.72274754D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00594017 RMS(Int)= 0.00001316 Iteration 2 RMS(Cart)= 0.00002056 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75890 -0.00030 0.00000 -0.00013 -0.00013 2.75876 R2 2.75387 -0.00004 0.00000 0.00037 0.00037 2.75424 R3 2.59823 -0.00103 0.00000 -0.00276 -0.00276 2.59547 R4 2.75354 0.00005 0.00000 0.00076 0.00076 2.75430 R5 2.59740 0.00018 0.00000 -0.00060 -0.00060 2.59680 R6 2.56085 -0.00020 0.00000 -0.00081 -0.00081 2.56005 R7 2.05960 0.00000 0.00000 0.00001 0.00001 2.05961 R8 2.73608 0.00002 0.00000 0.00050 0.00050 2.73658 R9 2.05893 -0.00001 0.00000 -0.00002 -0.00002 2.05890 R10 2.56064 -0.00012 0.00000 -0.00055 -0.00055 2.56009 R11 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R12 2.05958 -0.00001 0.00000 0.00004 0.00004 2.05962 R13 2.04825 0.00000 0.00000 0.00042 0.00042 2.04867 R14 4.48473 -0.00003 0.00000 -0.01117 -0.01117 4.47356 R15 2.05150 0.00002 0.00000 0.00059 0.00059 2.05209 R16 2.04871 0.00000 0.00000 -0.00018 -0.00018 2.04853 R17 2.05218 0.00003 0.00000 -0.00020 -0.00020 2.05198 R18 2.69422 0.00001 0.00000 -0.00009 -0.00009 2.69413 R19 2.69083 -0.00001 0.00000 -0.00011 -0.00011 2.69072 A1 2.05938 0.00001 0.00000 -0.00051 -0.00051 2.05887 A2 2.09177 -0.00011 0.00000 -0.00028 -0.00028 2.09149 A3 2.11802 0.00010 0.00000 0.00065 0.00065 2.11867 A4 2.05887 0.00004 0.00000 0.00022 0.00022 2.05909 A5 2.09119 -0.00016 0.00000 0.00031 0.00031 2.09149 A6 2.11815 0.00014 0.00000 -0.00006 -0.00006 2.11809 A7 2.11911 -0.00002 0.00000 -0.00001 -0.00001 2.11910 A8 2.04463 0.00002 0.00000 -0.00018 -0.00018 2.04445 A9 2.11933 0.00000 0.00000 0.00019 0.00019 2.11952 A10 2.10484 -0.00002 0.00000 -0.00013 -0.00013 2.10471 A11 2.12265 0.00000 0.00000 0.00021 0.00021 2.12286 A12 2.05569 0.00002 0.00000 -0.00008 -0.00008 2.05561 A13 2.10471 0.00000 0.00000 0.00007 0.00007 2.10478 A14 2.05569 0.00001 0.00000 -0.00009 -0.00009 2.05560 A15 2.12278 -0.00001 0.00000 0.00002 0.00002 2.12279 A16 2.11890 -0.00001 0.00000 0.00030 0.00030 2.11921 A17 2.04449 0.00002 0.00000 -0.00005 -0.00005 2.04444 A18 2.11967 -0.00001 0.00000 -0.00026 -0.00026 2.11941 A19 2.11512 0.00001 0.00000 0.00019 0.00019 2.11531 A20 1.59177 0.00003 0.00000 0.00309 0.00309 1.59487 A21 2.16902 -0.00009 0.00000 -0.00057 -0.00059 2.16843 A22 1.98228 -0.00007 0.00000 -0.00509 -0.00509 1.97720 A23 1.95080 0.00003 0.00000 -0.00119 -0.00118 1.94961 A24 1.43930 0.00014 0.00000 0.00629 0.00630 1.44560 A25 2.11439 0.00005 0.00000 0.00109 0.00108 2.11546 A26 2.16633 -0.00004 0.00000 0.00065 0.00064 2.16698 A27 1.95040 0.00001 0.00000 0.00045 0.00045 1.95085 A28 1.86971 -0.00001 0.00000 -0.00110 -0.00111 1.86860 A29 1.98564 -0.00007 0.00000 -0.00295 -0.00295 1.98268 A30 2.24456 0.00000 0.00000 0.00056 0.00055 2.24510 D1 0.00306 -0.00004 0.00000 -0.00359 -0.00359 -0.00053 D2 2.96212 0.00005 0.00000 -0.00072 -0.00072 2.96139 D3 -2.96192 -0.00002 0.00000 -0.00275 -0.00275 -2.96468 D4 -0.00287 0.00007 0.00000 0.00011 0.00011 -0.00275 D5 0.02296 0.00003 0.00000 0.00338 0.00338 0.02634 D6 -3.13525 0.00003 0.00000 0.00306 0.00306 -3.13219 D7 2.98515 -0.00001 0.00000 0.00243 0.00243 2.98758 D8 -0.17307 -0.00002 0.00000 0.00211 0.00211 -0.17096 D9 2.86343 0.00000 0.00000 0.00082 0.00082 2.86425 D10 0.79158 0.00006 0.00000 0.00480 0.00480 0.79638 D11 -0.63430 -0.00014 0.00000 -0.00500 -0.00500 -0.63930 D12 -0.09548 0.00003 0.00000 0.00181 0.00181 -0.09367 D13 -2.16733 0.00009 0.00000 0.00579 0.00579 -2.16154 D14 2.68997 -0.00011 0.00000 -0.00401 -0.00401 2.68596 D15 -0.02745 0.00002 0.00000 0.00081 0.00081 -0.02664 D16 3.13028 0.00004 0.00000 0.00100 0.00100 3.13127 D17 -2.98354 -0.00003 0.00000 -0.00215 -0.00214 -2.98568 D18 0.17419 -0.00001 0.00000 -0.00195 -0.00195 0.17223 D19 -2.86003 -0.00003 0.00000 -0.00076 -0.00076 -2.86080 D20 0.65111 -0.00010 0.00000 -0.00837 -0.00838 0.64273 D21 0.09268 0.00005 0.00000 0.00223 0.00223 0.09491 D22 -2.67936 -0.00003 0.00000 -0.00538 -0.00538 -2.68474 D23 0.02631 0.00000 0.00000 0.00235 0.00235 0.02866 D24 -3.11889 -0.00004 0.00000 0.00142 0.00142 -3.11747 D25 -3.13211 -0.00002 0.00000 0.00215 0.00215 -3.12996 D26 0.00588 -0.00006 0.00000 0.00122 0.00122 0.00710 D27 0.00050 0.00000 0.00000 -0.00268 -0.00268 -0.00218 D28 3.13851 -0.00004 0.00000 -0.00467 -0.00467 3.13384 D29 -3.13762 0.00003 0.00000 -0.00178 -0.00178 -3.13941 D30 0.00038 0.00000 0.00000 -0.00377 -0.00377 -0.00339 D31 -0.02541 -0.00001 0.00000 -0.00029 -0.00029 -0.02570 D32 3.13352 0.00000 0.00000 0.00004 0.00004 3.13356 D33 3.11991 0.00002 0.00000 0.00178 0.00178 3.12168 D34 -0.00435 0.00003 0.00000 0.00211 0.00211 -0.00224 D35 -2.67910 -0.00002 0.00000 -0.00140 -0.00141 -2.68051 D36 1.01901 0.00009 0.00000 0.00293 0.00292 1.02193 D37 1.42156 -0.00003 0.00000 -0.00163 -0.00163 1.41993 D38 -1.16351 0.00008 0.00000 0.00271 0.00270 -1.16081 D39 -0.50735 -0.00012 0.00000 -0.00284 -0.00283 -0.51017 D40 -3.09242 -0.00001 0.00000 0.00149 0.00150 -3.09091 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.031604 0.001800 NO RMS Displacement 0.005939 0.001200 NO Predicted change in Energy=-4.811687D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680732 0.703331 0.480649 2 6 0 -0.807106 -0.748712 0.397972 3 6 0 -2.044391 -1.297696 -0.142484 4 6 0 -3.063821 -0.493826 -0.529546 5 6 0 -2.937889 0.946577 -0.449084 6 6 0 -1.799511 1.514237 0.016946 7 6 0 0.534375 1.267279 0.783773 8 6 0 0.291001 -1.544278 0.620623 9 1 0 -2.120198 -2.383026 -0.207186 10 1 0 -3.998646 -0.901156 -0.913277 11 1 0 -3.783194 1.549418 -0.779429 12 1 0 -1.687218 2.596709 0.076412 13 1 0 0.725133 2.319546 0.605903 14 1 0 0.300123 -2.585878 0.320425 15 16 0 1.642051 -0.156744 -0.748988 16 8 0 2.984940 -0.299470 -0.292017 17 8 0 1.165829 -0.036293 -2.085439 18 1 0 1.247402 0.842655 1.484132 19 1 0 1.059189 -1.330771 1.357775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459875 0.000000 3 C 2.500394 1.457515 0.000000 4 C 2.851805 2.453165 1.354718 0.000000 5 C 2.453229 2.851622 2.434975 1.448135 0.000000 6 C 1.457483 2.500197 2.827074 2.435047 1.354743 7 C 1.373464 2.452067 3.753276 4.215840 3.698568 8 C 2.452672 1.374168 2.469250 3.698807 4.215966 9 H 3.474303 2.182065 1.089897 2.136216 3.437061 10 H 3.940300 3.453772 2.137867 1.089525 2.180550 11 H 3.453829 3.940149 3.396350 2.180547 1.089534 12 H 2.182041 3.474167 3.916871 3.437096 2.136179 13 H 2.145762 3.435869 4.616793 4.853913 4.051638 14 H 3.436079 2.146427 2.714856 4.051574 4.853360 15 S 2.765330 2.768450 3.906338 4.723030 4.720499 16 O 3.878115 3.880402 5.129619 6.056543 6.054520 17 O 3.246788 3.250745 3.958753 4.529909 4.525947 18 H 2.178093 2.816594 4.250046 4.942442 4.611376 19 H 2.816779 2.177860 3.447330 4.611038 4.942438 6 7 8 9 10 6 C 0.000000 7 C 2.469014 0.000000 8 C 3.753555 2.826782 0.000000 9 H 3.916853 4.620983 2.683775 0.000000 10 H 3.396416 5.303807 4.600819 2.494608 0.000000 11 H 2.137861 4.600500 5.303788 4.307799 2.463666 12 H 1.089904 2.683881 4.621394 5.006562 4.307813 13 H 2.714630 1.084109 3.888164 5.556186 5.915650 14 H 4.616438 3.887979 1.084036 2.485453 4.779092 15 S 3.901689 2.367307 2.372007 4.405042 5.691977 16 O 5.126009 3.101177 3.104797 5.514603 7.036936 17 O 3.951886 3.214096 3.219023 4.453422 5.365981 18 H 3.447802 1.085917 2.712526 4.960475 6.025735 19 H 4.250183 2.711968 1.085859 3.696599 5.560930 11 12 13 14 15 11 H 0.000000 12 H 2.494474 0.000000 13 H 4.778833 2.485279 0.000000 14 H 5.914713 5.555922 4.932070 0.000000 15 S 5.687284 4.398502 2.967908 2.974072 0.000000 16 O 7.033037 5.509324 3.573827 3.579245 1.425674 17 O 5.358448 4.443667 3.603819 3.610818 1.423867 18 H 5.561486 3.697347 1.795900 3.742512 2.478179 19 H 6.025928 4.960821 3.741887 1.796544 2.481232 16 17 18 19 16 O 0.000000 17 O 2.568033 0.000000 18 H 2.734629 3.677097 0.000000 19 H 2.737501 3.680050 2.185217 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655022 -0.726490 0.647398 2 6 0 0.657611 0.733373 0.642267 3 6 0 1.804622 1.413027 0.053383 4 6 0 2.855171 0.720008 -0.447948 5 6 0 2.851925 -0.728118 -0.444366 6 6 0 1.799410 -1.414027 0.062654 7 6 0 -0.485756 -1.406518 0.997529 8 6 0 -0.482279 1.420233 0.984631 9 1 0 1.787806 2.502781 0.047906 10 1 0 3.724156 1.224793 -0.868807 11 1 0 3.717220 -1.238862 -0.865663 12 1 0 1.779348 -2.503743 0.065532 13 1 0 -0.603285 -2.460175 0.771065 14 1 0 -0.596892 2.471836 0.747716 15 16 0 -1.811760 -0.001663 -0.370769 16 8 0 -3.125538 0.002445 0.182869 17 8 0 -1.424465 -0.010058 -1.740926 18 1 0 -1.178632 -1.081621 1.767971 19 1 0 -1.175884 1.103571 1.757760 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0047505 0.7007509 0.6543376 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 337.6831615340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007326 -0.000145 0.001084 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400289300040E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000474242 -0.000093678 0.000125657 2 6 0.000324851 -0.000406857 -0.000214438 3 6 0.000076029 -0.000059148 -0.000037077 4 6 -0.000078940 0.000041301 0.000000163 5 6 -0.000061681 -0.000014872 -0.000013024 6 6 0.000033779 0.000078054 -0.000024670 7 6 0.000394201 0.000555971 0.000255752 8 6 -0.000385238 0.000027726 0.000222760 9 1 -0.000026365 -0.000005778 0.000085571 10 1 0.000022171 0.000003775 -0.000076780 11 1 -0.000019388 -0.000002515 0.000034073 12 1 0.000010778 0.000002415 0.000002514 13 1 -0.000007104 0.000021351 -0.000019370 14 1 -0.000001732 0.000044637 0.000000058 15 16 0.000188363 -0.000183180 -0.000254466 16 8 0.000001658 0.000015675 -0.000008628 17 8 -0.000006766 0.000005685 0.000016148 18 1 -0.000048249 -0.000077148 0.000029004 19 1 0.000057875 0.000046586 -0.000123247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555971 RMS 0.000162714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604904 RMS 0.000097401 Search for a saddle point. Step number 48 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 43 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07342 0.00745 0.00786 0.01074 0.01099 Eigenvalues --- 0.01610 0.01929 0.02114 0.02569 0.02782 Eigenvalues --- 0.03070 0.03208 0.03997 0.04367 0.04956 Eigenvalues --- 0.06258 0.08617 0.09762 0.10468 0.10882 Eigenvalues --- 0.10926 0.11108 0.11323 0.12729 0.15071 Eigenvalues --- 0.15373 0.15603 0.16098 0.17548 0.17828 Eigenvalues --- 0.23111 0.24987 0.25916 0.26309 0.26558 Eigenvalues --- 0.26905 0.27273 0.27800 0.28198 0.28661 Eigenvalues --- 0.32619 0.43509 0.47493 0.48879 0.50811 Eigenvalues --- 0.52833 0.53301 0.54074 0.62009 0.69168 Eigenvalues --- 0.76086 Eigenvectors required to have negative eigenvalues: D20 D22 D10 D11 R14 1 -0.41098 -0.38402 0.32201 0.31016 0.27667 D13 D14 A22 D9 D38 1 0.23581 0.22395 -0.18763 0.16803 -0.15975 RFO step: Lambda0=1.347036852D-06 Lambda=-2.84694552D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00229736 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75876 0.00029 0.00000 0.00010 0.00010 2.75887 R2 2.75424 0.00005 0.00000 -0.00033 -0.00033 2.75391 R3 2.59547 0.00060 0.00000 0.00145 0.00145 2.59692 R4 2.75430 0.00002 0.00000 -0.00028 -0.00028 2.75402 R5 2.59680 -0.00032 0.00000 0.00004 0.00004 2.59684 R6 2.56005 0.00010 0.00000 0.00032 0.00032 2.56037 R7 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73658 0.00002 0.00000 -0.00022 -0.00022 2.73636 R9 2.05890 0.00001 0.00000 0.00002 0.00002 2.05893 R10 2.56009 0.00008 0.00000 0.00028 0.00028 2.56037 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05962 0.00000 0.00000 -0.00003 -0.00003 2.05959 R13 2.04867 0.00002 0.00000 -0.00016 -0.00016 2.04851 R14 4.47356 0.00034 0.00000 -0.00021 -0.00021 4.47335 R15 2.05209 0.00002 0.00000 -0.00018 -0.00018 2.05191 R16 2.04853 -0.00004 0.00000 -0.00003 -0.00003 2.04850 R17 2.05198 -0.00003 0.00000 -0.00003 -0.00003 2.05194 R18 2.69413 0.00000 0.00000 0.00005 0.00005 2.69418 R19 2.69072 -0.00001 0.00000 0.00010 0.00010 2.69081 A1 2.05887 -0.00003 0.00000 0.00033 0.00033 2.05920 A2 2.09149 0.00015 0.00000 -0.00046 -0.00046 2.09104 A3 2.11867 -0.00012 0.00000 -0.00003 -0.00003 2.11864 A4 2.05909 -0.00003 0.00000 -0.00012 -0.00012 2.05897 A5 2.09149 0.00008 0.00000 -0.00014 -0.00014 2.09135 A6 2.11809 -0.00004 0.00000 0.00030 0.00030 2.11839 A7 2.11910 0.00001 0.00000 -0.00005 -0.00005 2.11905 A8 2.04445 -0.00002 0.00000 0.00010 0.00010 2.04454 A9 2.11952 0.00000 0.00000 -0.00005 -0.00005 2.11947 A10 2.10471 0.00002 0.00000 0.00010 0.00010 2.10481 A11 2.12286 0.00000 0.00000 -0.00015 -0.00015 2.12270 A12 2.05561 -0.00001 0.00000 0.00005 0.00005 2.05567 A13 2.10478 0.00002 0.00000 0.00001 0.00001 2.10479 A14 2.05560 -0.00001 0.00000 0.00007 0.00007 2.05567 A15 2.12279 0.00000 0.00000 -0.00007 -0.00007 2.12272 A16 2.11921 0.00001 0.00000 -0.00022 -0.00022 2.11899 A17 2.04444 -0.00002 0.00000 0.00012 0.00012 2.04456 A18 2.11941 0.00001 0.00000 0.00010 0.00010 2.11951 A19 2.11531 -0.00001 0.00000 -0.00017 -0.00017 2.11514 A20 1.59487 0.00009 0.00000 -0.00070 -0.00070 1.59416 A21 2.16843 -0.00005 0.00000 -0.00088 -0.00088 2.16756 A22 1.97720 -0.00008 0.00000 0.00097 0.00097 1.97817 A23 1.94961 0.00005 0.00000 0.00090 0.00090 1.95051 A24 1.44560 0.00001 0.00000 0.00010 0.00010 1.44571 A25 2.11546 -0.00001 0.00000 -0.00037 -0.00037 2.11509 A26 2.16698 0.00005 0.00000 0.00020 0.00020 2.16718 A27 1.95085 0.00000 0.00000 -0.00010 -0.00010 1.95075 A28 1.86860 0.00000 0.00000 0.00024 0.00024 1.86884 A29 1.98268 -0.00003 0.00000 0.00027 0.00027 1.98295 A30 2.24510 0.00001 0.00000 -0.00060 -0.00060 2.24450 D1 -0.00053 0.00000 0.00000 0.00115 0.00115 0.00062 D2 2.96139 0.00005 0.00000 0.00137 0.00137 2.96276 D3 -2.96468 0.00002 0.00000 0.00209 0.00209 -2.96258 D4 -0.00275 0.00007 0.00000 0.00231 0.00231 -0.00044 D5 0.02634 -0.00001 0.00000 -0.00155 -0.00155 0.02479 D6 -3.13219 -0.00001 0.00000 -0.00155 -0.00155 -3.13374 D7 2.98758 0.00000 0.00000 -0.00255 -0.00255 2.98502 D8 -0.17096 0.00000 0.00000 -0.00255 -0.00255 -0.17351 D9 2.86425 0.00003 0.00000 -0.00169 -0.00169 2.86256 D10 0.79638 0.00007 0.00000 -0.00232 -0.00232 0.79406 D11 -0.63930 0.00000 0.00000 -0.00203 -0.00203 -0.64133 D12 -0.09367 0.00004 0.00000 -0.00075 -0.00075 -0.09442 D13 -2.16154 0.00008 0.00000 -0.00138 -0.00138 -2.16292 D14 2.68596 0.00000 0.00000 -0.00109 -0.00109 2.68488 D15 -0.02664 0.00003 0.00000 0.00065 0.00065 -0.02599 D16 3.13127 0.00005 0.00000 0.00120 0.00120 3.13247 D17 -2.98568 -0.00004 0.00000 0.00047 0.00047 -2.98521 D18 0.17223 -0.00002 0.00000 0.00103 0.00103 0.17326 D19 -2.86080 -0.00002 0.00000 -0.00085 -0.00085 -2.86164 D20 0.64273 -0.00015 0.00000 0.00014 0.00014 0.64287 D21 0.09491 0.00004 0.00000 -0.00066 -0.00066 0.09425 D22 -2.68474 -0.00009 0.00000 0.00032 0.00032 -2.68442 D23 0.02866 -0.00004 0.00000 -0.00209 -0.00209 0.02657 D24 -3.11747 -0.00003 0.00000 -0.00226 -0.00226 -3.11973 D25 -3.12996 -0.00006 0.00000 -0.00266 -0.00266 -3.13262 D26 0.00710 -0.00006 0.00000 -0.00283 -0.00283 0.00427 D27 -0.00218 0.00002 0.00000 0.00170 0.00170 -0.00048 D28 3.13384 0.00003 0.00000 0.00249 0.00249 3.13633 D29 -3.13941 0.00002 0.00000 0.00187 0.00187 -3.13754 D30 -0.00339 0.00003 0.00000 0.00266 0.00266 -0.00074 D31 -0.02570 0.00000 0.00000 0.00017 0.00017 -0.02553 D32 3.13356 0.00000 0.00000 0.00017 0.00017 3.13373 D33 3.12168 0.00000 0.00000 -0.00065 -0.00065 3.12104 D34 -0.00224 -0.00001 0.00000 -0.00065 -0.00065 -0.00289 D35 -2.68051 0.00001 0.00000 -0.00118 -0.00118 -2.68169 D36 1.02193 0.00003 0.00000 -0.00084 -0.00084 1.02110 D37 1.41993 0.00000 0.00000 -0.00093 -0.00093 1.41900 D38 -1.16081 0.00001 0.00000 -0.00058 -0.00058 -1.16139 D39 -0.51017 -0.00006 0.00000 -0.00198 -0.00198 -0.51215 D40 -3.09091 -0.00004 0.00000 -0.00163 -0.00163 -3.09254 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.009165 0.001800 NO RMS Displacement 0.002297 0.001200 NO Predicted change in Energy=-7.499384D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681054 0.703878 0.481349 2 6 0 -0.806628 -0.748245 0.397912 3 6 0 -2.043206 -1.297396 -0.143586 4 6 0 -3.062507 -0.493551 -0.531632 5 6 0 -2.937923 0.946716 -0.448728 6 6 0 -1.800146 1.514700 0.018805 7 6 0 0.535057 1.268149 0.783321 8 6 0 0.291811 -1.543207 0.621212 9 1 0 -2.119084 -2.382743 -0.207861 10 1 0 -3.996107 -0.901105 -0.918128 11 1 0 -3.783871 1.549390 -0.777731 12 1 0 -1.688828 2.597144 0.080297 13 1 0 0.725688 2.320183 0.604469 14 1 0 0.301204 -2.584826 0.321152 15 16 0 1.640040 -0.158872 -0.748423 16 8 0 2.983772 -0.300998 -0.293667 17 8 0 1.162141 -0.040942 -2.084554 18 1 0 1.247741 0.843390 1.483800 19 1 0 1.059237 -1.329762 1.359149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459929 0.000000 3 C 2.500220 1.457365 0.000000 4 C 2.851540 2.453142 1.354887 0.000000 5 C 2.453053 2.851686 2.435091 1.448020 0.000000 6 C 1.457308 2.500344 2.827248 2.435078 1.354891 7 C 1.374233 2.452448 3.753481 4.216058 3.699034 8 C 2.452635 1.374189 2.469341 3.698956 4.216120 9 H 3.474215 2.181991 1.089893 2.136334 3.437123 10 H 3.940061 3.453708 2.137939 1.089537 2.180489 11 H 3.453642 3.940208 3.396505 2.180491 1.089535 12 H 2.181950 3.474303 3.917033 3.437127 2.136357 13 H 2.146282 3.435973 4.616627 4.853683 4.051874 14 H 3.435996 2.146209 2.714722 4.051570 4.853499 15 S 2.764807 2.765434 3.902354 4.719423 4.719099 16 O 3.878321 3.878846 5.126972 6.054022 6.053702 17 O 3.245917 3.246377 3.952250 4.523723 4.523485 18 H 2.178216 2.816539 4.249904 4.942430 4.611413 19 H 2.816885 2.177979 3.447378 4.611190 4.942475 6 7 8 9 10 6 C 0.000000 7 C 2.469503 0.000000 8 C 3.753662 2.826512 0.000000 9 H 3.917035 4.621246 2.684138 0.000000 10 H 3.396499 5.303964 4.600881 2.494583 0.000000 11 H 2.137951 4.600991 5.303997 4.307893 2.463673 12 H 1.089889 2.684424 4.621474 5.006739 4.307916 13 H 2.715077 1.084023 3.887713 5.556089 5.915264 14 H 4.616622 3.887635 1.084018 2.485656 4.778871 15 S 3.901841 2.367196 2.368544 4.401002 5.687342 16 O 5.126429 3.101343 3.102698 5.511820 7.033405 17 O 3.952124 3.214290 3.214878 4.446621 5.357980 18 H 3.447678 1.085822 2.711772 4.960359 6.025817 19 H 4.250125 2.712099 1.085842 3.696758 5.561137 11 12 13 14 15 11 H 0.000000 12 H 2.494635 0.000000 13 H 4.779197 2.486232 0.000000 14 H 5.914992 5.556172 4.931488 0.000000 15 S 5.686636 4.400428 2.968514 2.970139 0.000000 16 O 7.032726 5.511104 3.574379 3.576317 1.425699 17 O 5.357235 4.446808 3.605031 3.605548 1.423918 18 H 5.561482 3.697149 1.796296 3.741704 2.478154 19 H 6.025900 4.960636 3.742044 1.796452 2.479954 16 17 18 19 16 O 0.000000 17 O 2.567731 0.000000 18 H 2.735474 3.677298 0.000000 19 H 2.737515 3.678414 2.184871 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655454 -0.729608 0.645367 2 6 0 0.655854 0.730320 0.645186 3 6 0 1.801606 1.413458 0.058254 4 6 0 2.852715 0.723410 -0.446448 5 6 0 2.852294 -0.724610 -0.446118 6 6 0 1.801007 -1.413790 0.059407 7 6 0 -0.485849 -1.412366 0.991467 8 6 0 -0.484984 1.414145 0.990536 9 1 0 1.783896 2.503207 0.057409 10 1 0 3.719914 1.230887 -0.867782 11 1 0 3.718884 -1.232786 -0.867858 12 1 0 1.783049 -2.503531 0.060019 13 1 0 -0.602321 -2.464948 0.759927 14 1 0 -0.600757 2.466539 0.757817 15 16 0 -1.810276 -0.000283 -0.370711 16 8 0 -3.125147 -0.000058 0.180407 17 8 0 -1.421136 -0.000393 -1.740424 18 1 0 -1.178880 -1.090927 1.763085 19 1 0 -1.177691 1.093944 1.762988 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0050488 0.7013299 0.6548249 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 337.7239893833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002137 0.000194 -0.000294 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400203299904E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047193 -0.000059982 0.000124837 2 6 -0.000061306 0.000058169 -0.000083477 3 6 0.000020239 0.000006467 -0.000001079 4 6 -0.000015505 0.000018565 0.000012677 5 6 -0.000023733 -0.000017288 0.000017948 6 6 0.000026954 -0.000009494 -0.000020576 7 6 0.000002468 0.000086299 -0.000050702 8 6 -0.000004504 -0.000037730 0.000029981 9 1 -0.000006754 0.000000138 0.000025261 10 1 0.000009716 0.000004160 -0.000027591 11 1 -0.000002687 -0.000002726 0.000003148 12 1 0.000003703 -0.000000553 -0.000001271 13 1 -0.000004577 0.000011130 -0.000010289 14 1 0.000012975 0.000000411 -0.000009905 15 16 0.000062841 -0.000074107 -0.000049519 16 8 0.000022761 0.000003246 -0.000013696 17 8 0.000005349 0.000010390 -0.000008950 18 1 -0.000021375 -0.000021885 0.000072413 19 1 0.000020627 0.000024788 -0.000009210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124837 RMS 0.000035971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125606 RMS 0.000025923 Search for a saddle point. Step number 49 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 43 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06872 0.00616 0.00733 0.01064 0.01126 Eigenvalues --- 0.01617 0.01958 0.02129 0.02541 0.02741 Eigenvalues --- 0.02996 0.03138 0.03883 0.04394 0.04987 Eigenvalues --- 0.06253 0.08624 0.09708 0.10466 0.10789 Eigenvalues --- 0.10917 0.11109 0.11320 0.12398 0.14950 Eigenvalues --- 0.15366 0.15595 0.16063 0.17575 0.17886 Eigenvalues --- 0.23199 0.24989 0.25913 0.26317 0.26559 Eigenvalues --- 0.26881 0.27269 0.27793 0.28198 0.28670 Eigenvalues --- 0.32768 0.43639 0.47626 0.48893 0.50886 Eigenvalues --- 0.52854 0.53313 0.54087 0.62564 0.69335 Eigenvalues --- 0.76529 Eigenvectors required to have negative eigenvalues: D20 D22 D10 D11 R14 1 -0.42724 -0.39062 0.30909 0.30835 0.26040 D13 D14 A22 D38 D9 1 0.22501 0.22427 -0.18387 -0.16108 0.15715 RFO step: Lambda0=3.831315390D-09 Lambda=-3.77923282D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066356 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75887 -0.00005 0.00000 -0.00010 -0.00010 2.75877 R2 2.75391 -0.00001 0.00000 0.00000 0.00000 2.75391 R3 2.59692 0.00005 0.00000 0.00006 0.00006 2.59698 R4 2.75402 -0.00001 0.00000 -0.00004 -0.00004 2.75398 R5 2.59684 0.00003 0.00000 0.00015 0.00015 2.59699 R6 2.56037 0.00001 0.00000 0.00002 0.00002 2.56039 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05959 R8 2.73636 -0.00002 0.00000 -0.00003 -0.00003 2.73633 R9 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R10 2.56037 0.00001 0.00000 0.00003 0.00003 2.56040 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R13 2.04851 0.00001 0.00000 0.00004 0.00004 2.04854 R14 4.47335 0.00013 0.00000 0.00027 0.00027 4.47362 R15 2.05191 0.00004 0.00000 0.00014 0.00014 2.05204 R16 2.04850 0.00000 0.00000 -0.00003 -0.00003 2.04846 R17 2.05194 0.00001 0.00000 0.00009 0.00009 2.05203 R18 2.69418 0.00002 0.00000 -0.00001 -0.00001 2.69417 R19 2.69081 0.00001 0.00000 0.00002 0.00002 2.69084 A1 2.05920 -0.00002 0.00000 -0.00010 -0.00010 2.05910 A2 2.09104 0.00004 0.00000 0.00009 0.00009 2.09112 A3 2.11864 -0.00002 0.00000 -0.00004 -0.00004 2.11860 A4 2.05897 0.00002 0.00000 0.00010 0.00010 2.05907 A5 2.09135 -0.00005 0.00000 -0.00017 -0.00017 2.09118 A6 2.11839 0.00002 0.00000 0.00002 0.00002 2.11841 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11903 A8 2.04454 0.00000 0.00000 -0.00002 -0.00002 2.04453 A9 2.11947 0.00000 0.00000 0.00003 0.00003 2.11950 A10 2.10481 -0.00001 0.00000 -0.00004 -0.00004 2.10477 A11 2.12270 0.00001 0.00000 0.00005 0.00005 2.12275 A12 2.05567 0.00000 0.00000 -0.00001 -0.00001 2.05565 A13 2.10479 0.00000 0.00000 -0.00001 -0.00001 2.10477 A14 2.05567 0.00000 0.00000 -0.00002 -0.00002 2.05565 A15 2.12272 0.00001 0.00000 0.00003 0.00003 2.12275 A16 2.11899 0.00001 0.00000 0.00007 0.00007 2.11905 A17 2.04456 -0.00001 0.00000 -0.00007 -0.00007 2.04449 A18 2.11951 0.00000 0.00000 0.00000 0.00000 2.11950 A19 2.11514 -0.00002 0.00000 0.00007 0.00007 2.11521 A20 1.59416 0.00011 0.00000 0.00051 0.00051 1.59467 A21 2.16756 -0.00002 0.00000 -0.00028 -0.00028 2.16728 A22 1.97817 -0.00005 0.00000 -0.00036 -0.00036 1.97781 A23 1.95051 0.00002 0.00000 -0.00001 -0.00001 1.95050 A24 1.44571 -0.00002 0.00000 0.00035 0.00035 1.44605 A25 2.11509 0.00002 0.00000 0.00027 0.00027 2.11536 A26 2.16718 -0.00001 0.00000 -0.00032 -0.00032 2.16686 A27 1.95075 0.00000 0.00000 0.00023 0.00023 1.95097 A28 1.86884 0.00002 0.00000 0.00022 0.00022 1.86906 A29 1.98295 -0.00002 0.00000 0.00005 0.00005 1.98300 A30 2.24450 -0.00002 0.00000 -0.00020 -0.00020 2.24430 D1 0.00062 -0.00001 0.00000 0.00052 0.00052 0.00113 D2 2.96276 -0.00001 0.00000 0.00024 0.00024 2.96300 D3 -2.96258 0.00000 0.00000 0.00089 0.00089 -2.96169 D4 -0.00044 0.00000 0.00000 0.00061 0.00061 0.00017 D5 0.02479 0.00001 0.00000 -0.00020 -0.00020 0.02459 D6 -3.13374 0.00001 0.00000 -0.00069 -0.00069 -3.13443 D7 2.98502 0.00001 0.00000 -0.00057 -0.00057 2.98445 D8 -0.17351 0.00000 0.00000 -0.00106 -0.00106 -0.17457 D9 2.86256 0.00001 0.00000 -0.00054 -0.00054 2.86202 D10 0.79406 0.00000 0.00000 -0.00049 -0.00049 0.79357 D11 -0.64133 -0.00006 0.00000 -0.00128 -0.00128 -0.64261 D12 -0.09442 0.00002 0.00000 -0.00015 -0.00015 -0.09457 D13 -2.16292 0.00001 0.00000 -0.00010 -0.00010 -2.16302 D14 2.68488 -0.00005 0.00000 -0.00089 -0.00089 2.68399 D15 -0.02599 0.00001 0.00000 -0.00018 -0.00018 -0.02617 D16 3.13247 0.00001 0.00000 -0.00014 -0.00014 3.13233 D17 -2.98521 0.00001 0.00000 0.00013 0.00013 -2.98508 D18 0.17326 0.00001 0.00000 0.00016 0.00016 0.17342 D19 -2.86164 0.00001 0.00000 0.00003 0.00003 -2.86161 D20 0.64287 -0.00003 0.00000 -0.00064 -0.00064 0.64224 D21 0.09425 0.00001 0.00000 -0.00025 -0.00025 0.09399 D22 -2.68442 -0.00002 0.00000 -0.00092 -0.00092 -2.68534 D23 0.02657 -0.00001 0.00000 -0.00049 -0.00049 0.02608 D24 -3.11973 -0.00001 0.00000 -0.00097 -0.00097 -3.12069 D25 -3.13262 -0.00001 0.00000 -0.00053 -0.00053 -3.13315 D26 0.00427 -0.00002 0.00000 -0.00100 -0.00100 0.00326 D27 -0.00048 0.00000 0.00000 0.00082 0.00082 0.00035 D28 3.13633 0.00000 0.00000 0.00081 0.00081 3.13714 D29 -3.13754 0.00001 0.00000 0.00128 0.00128 -3.13626 D30 -0.00074 0.00001 0.00000 0.00127 0.00127 0.00053 D31 -0.02553 -0.00001 0.00000 -0.00046 -0.00046 -0.02599 D32 3.13373 0.00000 0.00000 0.00005 0.00005 3.13378 D33 3.12104 0.00000 0.00000 -0.00045 -0.00045 3.12059 D34 -0.00289 0.00000 0.00000 0.00007 0.00007 -0.00282 D35 -2.68169 0.00001 0.00000 -0.00044 -0.00044 -2.68214 D36 1.02110 0.00003 0.00000 -0.00046 -0.00046 1.02064 D37 1.41900 -0.00001 0.00000 -0.00069 -0.00069 1.41832 D38 -1.16139 0.00001 0.00000 -0.00070 -0.00070 -1.16209 D39 -0.51215 -0.00003 0.00000 -0.00081 -0.00081 -0.51296 D40 -3.09254 -0.00001 0.00000 -0.00083 -0.00083 -3.09337 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002882 0.001800 NO RMS Displacement 0.000664 0.001200 YES Predicted change in Energy=-1.870256D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681172 0.703833 0.481585 2 6 0 -0.806918 -0.748223 0.398118 3 6 0 -2.043316 -1.297336 -0.143771 4 6 0 -3.062523 -0.493448 -0.532018 5 6 0 -2.938152 0.946775 -0.448341 6 6 0 -1.800329 1.514669 0.019231 7 6 0 0.535133 1.268095 0.782932 8 6 0 0.291605 -1.543179 0.621525 9 1 0 -2.119149 -2.382678 -0.208141 10 1 0 -3.995695 -0.900894 -0.919653 11 1 0 -3.784281 1.549481 -0.776809 12 1 0 -1.689175 2.597097 0.081351 13 1 0 0.725913 2.320039 0.603593 14 1 0 0.301345 -2.584808 0.321574 15 16 0 1.640552 -0.159210 -0.748450 16 8 0 2.984541 -0.300556 -0.294225 17 8 0 1.162262 -0.042300 -2.084542 18 1 0 1.247569 0.843635 1.483956 19 1 0 1.059128 -1.329091 1.359243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459878 0.000000 3 C 2.500236 1.457343 0.000000 4 C 2.851614 2.453125 1.354900 0.000000 5 C 2.453108 2.851608 2.435062 1.448003 0.000000 6 C 1.457306 2.500220 2.827186 2.435066 1.354905 7 C 1.374264 2.452492 3.753480 4.216071 3.699052 8 C 2.452537 1.374270 2.469408 3.699023 4.216137 9 H 3.474197 2.181959 1.089890 2.136361 3.437109 10 H 3.940137 3.453713 2.137976 1.089533 2.180462 11 H 3.453689 3.940126 3.396478 2.180463 1.089533 12 H 2.181905 3.474174 3.916976 3.437118 2.136371 13 H 2.146368 3.435989 4.616555 4.853614 4.051887 14 H 3.436001 2.146428 2.715063 4.051915 4.853781 15 S 2.765543 2.766163 3.902800 4.719902 4.719936 16 O 3.879192 3.880064 5.127918 6.054811 6.054574 17 O 3.246532 3.246474 3.951890 4.523569 4.524247 18 H 2.178150 2.816730 4.250079 4.942554 4.611363 19 H 2.816328 2.177910 3.447494 4.611201 4.942182 6 7 8 9 10 6 C 0.000000 7 C 2.469498 0.000000 8 C 3.753582 2.826414 0.000000 9 H 3.916970 4.621210 2.684183 0.000000 10 H 3.396481 5.303934 4.600946 2.494666 0.000000 11 H 2.137980 4.601012 5.304030 4.307891 2.463623 12 H 1.089892 2.684401 4.621381 5.006680 4.307898 13 H 2.715142 1.084042 3.887595 5.555973 5.915088 14 H 4.616726 3.887463 1.084000 2.486011 4.779202 15 S 3.902675 2.367336 2.368935 4.401260 5.687415 16 O 5.127209 3.101698 3.103967 5.512739 7.033865 17 O 3.953095 3.214473 3.214573 4.445887 5.357114 18 H 3.447519 1.085894 2.711924 4.960552 6.025988 19 H 4.249599 2.711471 1.085888 3.697050 5.561290 11 12 13 14 15 11 H 0.000000 12 H 2.494676 0.000000 13 H 4.779238 2.486392 0.000000 14 H 5.915331 5.556260 4.931259 0.000000 15 S 5.687640 4.401463 2.968377 2.970177 0.000000 16 O 7.033667 5.511902 3.574213 3.577227 1.425694 17 O 5.358379 4.448393 3.605152 3.604847 1.423929 18 H 5.561367 3.696809 1.796368 3.741750 2.478663 19 H 6.025571 4.959952 3.741415 1.796612 2.479726 16 17 18 19 16 O 0.000000 17 O 2.567613 0.000000 18 H 2.736452 3.677818 0.000000 19 H 2.738440 3.677788 2.184445 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655788 -0.730138 0.644982 2 6 0 0.656272 0.729739 0.645881 3 6 0 1.801732 1.413369 0.059006 4 6 0 2.852740 0.723738 -0.446508 5 6 0 2.852670 -0.724265 -0.446536 6 6 0 1.801416 -1.413817 0.058588 7 6 0 -0.485684 -1.413205 0.990037 8 6 0 -0.484656 1.413208 0.991960 9 1 0 1.783904 2.503114 0.058911 10 1 0 3.719376 1.231513 -0.868632 11 1 0 3.719481 -1.232110 -0.868218 12 1 0 1.783732 -2.503566 0.058976 13 1 0 -0.602299 -2.465510 0.757225 14 1 0 -0.600851 2.465748 0.760194 15 16 0 -1.810736 0.000070 -0.370541 16 8 0 -3.125793 -0.000977 0.180121 17 8 0 -1.421396 0.002087 -1.740206 18 1 0 -1.178364 -1.092710 1.762464 19 1 0 -1.177341 1.091734 1.763967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051618 0.7011527 0.6546738 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 337.7126246067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000439 -0.000031 -0.000014 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400186583050E-02 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011381 -0.000013630 0.000056377 2 6 0.000077062 -0.000044592 -0.000065487 3 6 -0.000005248 0.000008106 0.000007835 4 6 0.000006907 -0.000000512 -0.000007294 5 6 -0.000000722 -0.000000131 0.000011111 6 6 -0.000004699 0.000004759 0.000008022 7 6 -0.000007885 0.000073910 0.000016396 8 6 -0.000037162 0.000034802 0.000029858 9 1 -0.000004575 -0.000000528 0.000013508 10 1 -0.000000191 -0.000001329 0.000000439 11 1 0.000001871 0.000001423 -0.000003111 12 1 0.000003821 0.000000222 -0.000014205 13 1 -0.000013269 -0.000004275 -0.000008998 14 1 -0.000002945 0.000011251 -0.000002035 15 16 0.000007023 -0.000058637 -0.000055588 16 8 0.000012451 -0.000002246 0.000006687 17 8 0.000004571 0.000017949 -0.000001765 18 1 -0.000022150 -0.000019656 0.000017848 19 1 -0.000003481 -0.000006887 -0.000009598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077062 RMS 0.000024710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069888 RMS 0.000013369 Search for a saddle point. Step number 50 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 43 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06629 0.00671 0.00858 0.01091 0.01165 Eigenvalues --- 0.01653 0.01983 0.02197 0.02451 0.02682 Eigenvalues --- 0.02943 0.03110 0.03795 0.04411 0.05031 Eigenvalues --- 0.06229 0.08640 0.09479 0.10454 0.10492 Eigenvalues --- 0.10914 0.11108 0.11314 0.12062 0.14832 Eigenvalues --- 0.15350 0.15591 0.16027 0.17602 0.17910 Eigenvalues --- 0.23284 0.24986 0.25877 0.26315 0.26556 Eigenvalues --- 0.26813 0.27240 0.27763 0.28197 0.28679 Eigenvalues --- 0.32814 0.43651 0.47762 0.48907 0.50975 Eigenvalues --- 0.52845 0.53309 0.54093 0.63012 0.69489 Eigenvalues --- 0.76951 Eigenvectors required to have negative eigenvalues: D20 D22 D11 D10 R14 1 -0.43912 -0.39799 0.29897 0.29437 0.26636 D14 D13 A22 D38 D9 1 0.22058 0.21598 -0.18373 -0.16818 0.14162 RFO step: Lambda0=2.743957964D-09 Lambda=-1.27850910D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022674 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75877 0.00000 0.00000 0.00000 0.00000 2.75877 R2 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75390 R3 2.59698 -0.00002 0.00000 0.00002 0.00002 2.59701 R4 2.75398 0.00000 0.00000 -0.00003 -0.00003 2.75395 R5 2.59699 -0.00005 0.00000 -0.00005 -0.00005 2.59694 R6 2.56039 0.00000 0.00000 0.00000 0.00000 2.56039 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73633 0.00000 0.00000 -0.00002 -0.00002 2.73631 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56040 -0.00001 0.00000 0.00000 0.00000 2.56039 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04854 0.00000 0.00000 -0.00007 -0.00007 2.04847 R14 4.47362 0.00007 0.00000 0.00051 0.00051 4.47413 R15 2.05204 0.00000 0.00000 -0.00002 -0.00002 2.05203 R16 2.04846 -0.00001 0.00000 -0.00001 -0.00001 2.04845 R17 2.05203 -0.00001 0.00000 -0.00001 -0.00001 2.05202 R18 2.69417 0.00001 0.00000 0.00002 0.00002 2.69419 R19 2.69084 0.00000 0.00000 0.00000 0.00000 2.69084 A1 2.05910 0.00001 0.00000 0.00002 0.00002 2.05912 A2 2.09112 -0.00002 0.00000 -0.00005 -0.00005 2.09107 A3 2.11860 0.00001 0.00000 0.00000 0.00000 2.11860 A4 2.05907 -0.00001 0.00000 -0.00002 -0.00002 2.05905 A5 2.09118 0.00000 0.00000 0.00005 0.00005 2.09123 A6 2.11841 0.00001 0.00000 0.00006 0.00006 2.11847 A7 2.11903 0.00000 0.00000 0.00001 0.00001 2.11905 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04452 A9 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12275 0.00000 0.00000 -0.00002 -0.00002 2.12273 A12 2.05565 0.00000 0.00000 0.00001 0.00001 2.05566 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05565 0.00000 0.00000 0.00001 0.00001 2.05566 A15 2.12275 0.00000 0.00000 -0.00001 -0.00001 2.12274 A16 2.11905 -0.00001 0.00000 -0.00002 -0.00002 2.11904 A17 2.04449 0.00001 0.00000 0.00002 0.00002 2.04452 A18 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A19 2.11521 0.00001 0.00000 0.00010 0.00010 2.11531 A20 1.59467 -0.00002 0.00000 -0.00025 -0.00025 1.59443 A21 2.16728 -0.00003 0.00000 -0.00030 -0.00030 2.16698 A22 1.97781 0.00000 0.00000 -0.00004 -0.00004 1.97777 A23 1.95050 0.00002 0.00000 0.00024 0.00024 1.95074 A24 1.44605 0.00002 0.00000 0.00012 0.00012 1.44618 A25 2.11536 -0.00001 0.00000 -0.00011 -0.00011 2.11525 A26 2.16686 0.00001 0.00000 0.00007 0.00007 2.16692 A27 1.95097 0.00000 0.00000 0.00003 0.00003 1.95100 A28 1.86906 0.00000 0.00000 0.00010 0.00010 1.86916 A29 1.98300 -0.00002 0.00000 -0.00021 -0.00021 1.98279 A30 2.24430 0.00001 0.00000 -0.00003 -0.00003 2.24427 D1 0.00113 -0.00001 0.00000 -0.00042 -0.00042 0.00071 D2 2.96300 0.00001 0.00000 0.00010 0.00010 2.96309 D3 -2.96169 -0.00001 0.00000 -0.00024 -0.00024 -2.96193 D4 0.00017 0.00001 0.00000 0.00028 0.00028 0.00045 D5 0.02459 0.00001 0.00000 0.00043 0.00043 0.02502 D6 -3.13443 0.00001 0.00000 0.00037 0.00037 -3.13406 D7 2.98445 0.00000 0.00000 0.00024 0.00024 2.98470 D8 -0.17457 0.00000 0.00000 0.00018 0.00018 -0.17439 D9 2.86202 0.00000 0.00000 -0.00038 -0.00038 2.86164 D10 0.79357 0.00001 0.00000 -0.00019 -0.00019 0.79338 D11 -0.64261 -0.00001 0.00000 -0.00019 -0.00019 -0.64280 D12 -0.09457 0.00000 0.00000 -0.00019 -0.00019 -0.09476 D13 -2.16302 0.00001 0.00000 0.00000 0.00000 -2.16302 D14 2.68399 0.00000 0.00000 0.00000 0.00000 2.68399 D15 -0.02617 0.00001 0.00000 0.00022 0.00022 -0.02595 D16 3.13233 0.00001 0.00000 0.00027 0.00027 3.13260 D17 -2.98508 -0.00001 0.00000 -0.00031 -0.00031 -2.98539 D18 0.17342 0.00000 0.00000 -0.00026 -0.00026 0.17316 D19 -2.86161 0.00000 0.00000 -0.00024 -0.00024 -2.86185 D20 0.64224 -0.00001 0.00000 -0.00020 -0.00020 0.64204 D21 0.09399 0.00001 0.00000 0.00029 0.00029 0.09428 D22 -2.68534 0.00001 0.00000 0.00034 0.00034 -2.68500 D23 0.02608 0.00000 0.00000 0.00000 0.00000 0.02608 D24 -3.12069 0.00000 0.00000 -0.00011 -0.00011 -3.12080 D25 -3.13315 -0.00001 0.00000 -0.00005 -0.00005 -3.13319 D26 0.00326 -0.00001 0.00000 -0.00016 -0.00016 0.00310 D27 0.00035 0.00000 0.00000 -0.00001 -0.00001 0.00034 D28 3.13714 0.00000 0.00000 -0.00015 -0.00015 3.13698 D29 -3.13626 0.00000 0.00000 0.00010 0.00010 -3.13615 D30 0.00053 -0.00001 0.00000 -0.00004 -0.00004 0.00049 D31 -0.02599 0.00000 0.00000 -0.00022 -0.00022 -0.02621 D32 3.13378 -0.00001 0.00000 -0.00016 -0.00016 3.13362 D33 3.12059 0.00000 0.00000 -0.00006 -0.00006 3.12052 D34 -0.00282 0.00000 0.00000 0.00000 0.00000 -0.00283 D35 -2.68214 0.00001 0.00000 0.00012 0.00012 -2.68202 D36 1.02064 0.00003 0.00000 0.00032 0.00032 1.02096 D37 1.41832 0.00001 0.00000 0.00016 0.00016 1.41847 D38 -1.16209 0.00002 0.00000 0.00035 0.00035 -1.16174 D39 -0.51296 -0.00002 0.00000 -0.00015 -0.00015 -0.51312 D40 -3.09337 0.00000 0.00000 0.00004 0.00004 -3.09333 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001177 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-6.255402D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3673 -DE/DX = 0.0001 ! ! R15 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,19) 1.0859 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9776 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8125 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3867 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9763 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8157 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.376 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4118 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1427 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4382 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5946 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6246 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7801 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5946 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7802 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6246 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4128 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1408 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4386 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1928 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3681 -DE/DX = 0.0 ! ! A21 A(1,7,18) 124.1761 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3202 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7557 -DE/DX = 0.0 ! ! A24 A(15,7,18) 82.8528 -DE/DX = 0.0 ! ! A25 A(2,8,14) 121.2013 -DE/DX = 0.0 ! ! A26 A(2,8,19) 124.1519 -DE/DX = 0.0 ! ! A27 A(14,8,19) 111.7825 -DE/DX = 0.0 ! ! A28 A(7,15,16) 107.0895 -DE/DX = 0.0 ! ! A29 A(7,15,17) 113.6176 -DE/DX = 0.0 ! ! A30 A(16,15,17) 128.5891 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.065 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7671 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.6924 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0097 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4088 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5898 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 170.9966 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -10.002 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9815 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4681 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -36.8187 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4184 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9318 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 153.7814 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4994 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.4694 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0325 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9364 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9584 -DE/DX = 0.0 ! ! D20 D(1,2,8,19) 36.7976 -DE/DX = 0.0 ! ! D21 D(3,2,8,14) 5.3854 -DE/DX = 0.0 ! ! D22 D(3,2,8,19) -153.8587 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 1.4944 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) -178.8025 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -179.5161 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) 0.187 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.0199 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) 179.7447 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) -179.6943 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) 0.0305 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.4894 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) 179.5522 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) 178.7966 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) -0.1618 -DE/DX = 0.0 ! ! D35 D(1,7,15,16) -153.6752 -DE/DX = 0.0 ! ! D36 D(1,7,15,17) 58.4783 -DE/DX = 0.0 ! ! D37 D(13,7,15,16) 81.2636 -DE/DX = 0.0 ! ! D38 D(13,7,15,17) -66.5829 -DE/DX = 0.0 ! ! D39 D(18,7,15,16) -29.3906 -DE/DX = 0.0 ! ! D40 D(18,7,15,17) -177.2371 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681172 0.703833 0.481585 2 6 0 -0.806918 -0.748223 0.398118 3 6 0 -2.043316 -1.297336 -0.143771 4 6 0 -3.062523 -0.493448 -0.532018 5 6 0 -2.938152 0.946775 -0.448341 6 6 0 -1.800329 1.514669 0.019231 7 6 0 0.535133 1.268095 0.782932 8 6 0 0.291605 -1.543179 0.621525 9 1 0 -2.119149 -2.382678 -0.208141 10 1 0 -3.995695 -0.900894 -0.919653 11 1 0 -3.784281 1.549481 -0.776809 12 1 0 -1.689175 2.597097 0.081351 13 1 0 0.725913 2.320039 0.603593 14 1 0 0.301345 -2.584808 0.321574 15 16 0 1.640552 -0.159210 -0.748450 16 8 0 2.984541 -0.300556 -0.294225 17 8 0 1.162262 -0.042300 -2.084542 18 1 0 1.247569 0.843635 1.483956 19 1 0 1.059128 -1.329091 1.359243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459878 0.000000 3 C 2.500236 1.457343 0.000000 4 C 2.851614 2.453125 1.354900 0.000000 5 C 2.453108 2.851608 2.435062 1.448003 0.000000 6 C 1.457306 2.500220 2.827186 2.435066 1.354905 7 C 1.374264 2.452492 3.753480 4.216071 3.699052 8 C 2.452537 1.374270 2.469408 3.699023 4.216137 9 H 3.474197 2.181959 1.089890 2.136361 3.437109 10 H 3.940137 3.453713 2.137976 1.089533 2.180462 11 H 3.453689 3.940126 3.396478 2.180463 1.089533 12 H 2.181905 3.474174 3.916976 3.437118 2.136371 13 H 2.146368 3.435989 4.616555 4.853614 4.051887 14 H 3.436001 2.146428 2.715063 4.051915 4.853781 15 S 2.765543 2.766163 3.902800 4.719902 4.719936 16 O 3.879192 3.880064 5.127918 6.054811 6.054574 17 O 3.246532 3.246474 3.951890 4.523569 4.524247 18 H 2.178150 2.816730 4.250079 4.942554 4.611363 19 H 2.816328 2.177910 3.447494 4.611201 4.942182 6 7 8 9 10 6 C 0.000000 7 C 2.469498 0.000000 8 C 3.753582 2.826414 0.000000 9 H 3.916970 4.621210 2.684183 0.000000 10 H 3.396481 5.303934 4.600946 2.494666 0.000000 11 H 2.137980 4.601012 5.304030 4.307891 2.463623 12 H 1.089892 2.684401 4.621381 5.006680 4.307898 13 H 2.715142 1.084042 3.887595 5.555973 5.915088 14 H 4.616726 3.887463 1.084000 2.486011 4.779202 15 S 3.902675 2.367336 2.368935 4.401260 5.687415 16 O 5.127209 3.101698 3.103967 5.512739 7.033865 17 O 3.953095 3.214473 3.214573 4.445887 5.357114 18 H 3.447519 1.085894 2.711924 4.960552 6.025988 19 H 4.249599 2.711471 1.085888 3.697050 5.561290 11 12 13 14 15 11 H 0.000000 12 H 2.494676 0.000000 13 H 4.779238 2.486392 0.000000 14 H 5.915331 5.556260 4.931259 0.000000 15 S 5.687640 4.401463 2.968377 2.970177 0.000000 16 O 7.033667 5.511902 3.574213 3.577227 1.425694 17 O 5.358379 4.448393 3.605152 3.604847 1.423929 18 H 5.561367 3.696809 1.796368 3.741750 2.478663 19 H 6.025571 4.959952 3.741415 1.796612 2.479726 16 17 18 19 16 O 0.000000 17 O 2.567613 0.000000 18 H 2.736452 3.677818 0.000000 19 H 2.738440 3.677788 2.184445 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655788 -0.730138 0.644982 2 6 0 0.656272 0.729739 0.645881 3 6 0 1.801732 1.413369 0.059006 4 6 0 2.852740 0.723738 -0.446508 5 6 0 2.852670 -0.724265 -0.446536 6 6 0 1.801416 -1.413817 0.058588 7 6 0 -0.485684 -1.413205 0.990037 8 6 0 -0.484656 1.413208 0.991960 9 1 0 1.783904 2.503114 0.058911 10 1 0 3.719376 1.231513 -0.868632 11 1 0 3.719481 -1.232110 -0.868218 12 1 0 1.783732 -2.503566 0.058976 13 1 0 -0.602299 -2.465510 0.757225 14 1 0 -0.600851 2.465748 0.760194 15 16 0 -1.810736 0.000070 -0.370541 16 8 0 -3.125793 -0.000977 0.180121 17 8 0 -1.421396 0.002087 -1.740206 18 1 0 -1.178364 -1.092710 1.762464 19 1 0 -1.177341 1.091734 1.763967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051618 0.7011527 0.6546738 ********************************************************************** 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 -- -1.17909 -1.10951 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73674 -0.73124 Alpha occ. eigenvalues -- -0.64088 -0.61988 -0.60121 -0.55494 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53718 -0.53271 -0.52190 -0.51224 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44361 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32950 -0.32937 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01626 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17581 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28956 0.29297 Alpha virt. eigenvalues -- 0.30125 0.30215 0.33745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948828 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948665 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172167 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125515 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172184 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412611 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412606 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844505 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849775 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844518 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834120 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834116 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659864 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672808 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643854 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824263 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824338 Mulliken charges: 1 1 C 0.051172 2 C 0.051335 3 C -0.172167 4 C -0.125515 5 C -0.125494 6 C -0.172184 7 C -0.412611 8 C -0.412606 9 H 0.155495 10 H 0.150229 11 H 0.150225 12 H 0.155482 13 H 0.165880 14 H 0.165884 15 S 1.340136 16 O -0.672808 17 O -0.643854 18 H 0.175737 19 H 0.175662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051172 2 C 0.051335 3 C -0.016673 4 C 0.024715 5 C 0.024731 6 C -0.016701 7 C -0.070994 8 C -0.071060 15 S 1.340136 16 O -0.672808 17 O -0.643854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2216 Y= -0.0035 Z= 1.9533 Tot= 3.7675 N-N= 3.377126246067D+02 E-N=-6.035243240211D+02 KE=-3.434124673537D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RPM6|ZDO|C8H8O2S1|AT3815|02-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.6811721967,0.7038325299,0.4 815849045|C,-0.8069176784,-0.7482225469,0.3981179452|C,-2.0433160093,- 1.2973355304,-0.1437713377|C,-3.0625232256,-0.493448022,-0.5320183529| C,-2.9381516042,0.9467752998,-0.4483411268|C,-1.8003291056,1.514669232 3,0.0192310312|C,0.5351328558,1.268094886,0.7829322709|C,0.291605128,- 1.5431786705,0.6215246201|H,-2.1191492298,-2.382677501,-0.2081406442|H ,-3.9956951693,-0.9008939446,-0.9196529373|H,-3.7842814707,1.549481295 7,-0.7768094625|H,-1.6891748489,2.5970973556,0.0813506195|H,0.72591259 3,2.3200392632,0.6035927277|H,0.3013453236,-2.5848079775,0.3215740928| S,1.6405519502,-0.1592102849,-0.7484495625|O,2.9845405276,-0.300556207 3,-0.2942245257|O,1.1622616291,-0.0423001886,-2.0845424666|H,1.2475689 333,0.843634598,1.4839564583|H,1.0591275979,-1.3290905869,1.359242746| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0040019|RMSD=3.220e-009|RMSF= 2.471e-005|Dipole=-1.2087658,0.0559541,0.8560446|PG=C01 [X(C8H8O2S1)]| |@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 2 minutes 1.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 13:31:20 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6811721967,0.7038325299,0.4815849045 C,0,-0.8069176784,-0.7482225469,0.3981179452 C,0,-2.0433160093,-1.2973355304,-0.1437713377 C,0,-3.0625232256,-0.493448022,-0.5320183529 C,0,-2.9381516042,0.9467752998,-0.4483411268 C,0,-1.8003291056,1.5146692323,0.0192310312 C,0,0.5351328558,1.268094886,0.7829322709 C,0,0.291605128,-1.5431786705,0.6215246201 H,0,-2.1191492298,-2.382677501,-0.2081406442 H,0,-3.9956951693,-0.9008939446,-0.9196529373 H,0,-3.7842814707,1.5494812957,-0.7768094625 H,0,-1.6891748489,2.5970973556,0.0813506195 H,0,0.725912593,2.3200392632,0.6035927277 H,0,0.3013453236,-2.5848079775,0.3215740928 S,0,1.6405519502,-0.1592102849,-0.7484495625 O,0,2.9845405276,-0.3005562073,-0.2942245257 O,0,1.1622616291,-0.0423001886,-2.0845424666 H,0,1.2475689333,0.843634598,1.4839564583 H,0,1.0591275979,-1.3290905869,1.359242746 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3673 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(8,19) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9776 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8125 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3867 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9763 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8157 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.376 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4118 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1427 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4382 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5946 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6246 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7801 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5946 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7802 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6246 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4128 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1408 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4386 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1928 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3681 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 124.1761 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.3202 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 111.7557 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 82.8528 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 121.2013 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 124.1519 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 111.7825 calculate D2E/DX2 analytically ! ! A28 A(7,15,16) 107.0895 calculate D2E/DX2 analytically ! ! A29 A(7,15,17) 113.6176 calculate D2E/DX2 analytically ! ! A30 A(16,15,17) 128.5891 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.065 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.7671 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.6924 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0097 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4088 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5898 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 170.9966 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -10.002 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 163.9815 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 45.4681 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -36.8187 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -5.4184 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.9318 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 153.7814 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.4994 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.4694 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.0325 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9364 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -163.9584 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,19) 36.7976 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,14) 5.3854 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,19) -153.8587 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 1.4944 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) -178.8025 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) -179.5161 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,10) 0.187 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 0.0199 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,11) 179.7447 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -179.6943 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) 0.0305 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.4894 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) 179.5522 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) 178.7966 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) -0.1618 calculate D2E/DX2 analytically ! ! D35 D(1,7,15,16) -153.6752 calculate D2E/DX2 analytically ! ! D36 D(1,7,15,17) 58.4783 calculate D2E/DX2 analytically ! ! D37 D(13,7,15,16) 81.2636 calculate D2E/DX2 analytically ! ! D38 D(13,7,15,17) -66.5829 calculate D2E/DX2 analytically ! ! D39 D(18,7,15,16) -29.3906 calculate D2E/DX2 analytically ! ! D40 D(18,7,15,17) -177.2371 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681172 0.703833 0.481585 2 6 0 -0.806918 -0.748223 0.398118 3 6 0 -2.043316 -1.297336 -0.143771 4 6 0 -3.062523 -0.493448 -0.532018 5 6 0 -2.938152 0.946775 -0.448341 6 6 0 -1.800329 1.514669 0.019231 7 6 0 0.535133 1.268095 0.782932 8 6 0 0.291605 -1.543179 0.621525 9 1 0 -2.119149 -2.382678 -0.208141 10 1 0 -3.995695 -0.900894 -0.919653 11 1 0 -3.784281 1.549481 -0.776809 12 1 0 -1.689175 2.597097 0.081351 13 1 0 0.725913 2.320039 0.603593 14 1 0 0.301345 -2.584808 0.321574 15 16 0 1.640552 -0.159210 -0.748450 16 8 0 2.984541 -0.300556 -0.294225 17 8 0 1.162262 -0.042300 -2.084542 18 1 0 1.247569 0.843635 1.483956 19 1 0 1.059128 -1.329091 1.359243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459878 0.000000 3 C 2.500236 1.457343 0.000000 4 C 2.851614 2.453125 1.354900 0.000000 5 C 2.453108 2.851608 2.435062 1.448003 0.000000 6 C 1.457306 2.500220 2.827186 2.435066 1.354905 7 C 1.374264 2.452492 3.753480 4.216071 3.699052 8 C 2.452537 1.374270 2.469408 3.699023 4.216137 9 H 3.474197 2.181959 1.089890 2.136361 3.437109 10 H 3.940137 3.453713 2.137976 1.089533 2.180462 11 H 3.453689 3.940126 3.396478 2.180463 1.089533 12 H 2.181905 3.474174 3.916976 3.437118 2.136371 13 H 2.146368 3.435989 4.616555 4.853614 4.051887 14 H 3.436001 2.146428 2.715063 4.051915 4.853781 15 S 2.765543 2.766163 3.902800 4.719902 4.719936 16 O 3.879192 3.880064 5.127918 6.054811 6.054574 17 O 3.246532 3.246474 3.951890 4.523569 4.524247 18 H 2.178150 2.816730 4.250079 4.942554 4.611363 19 H 2.816328 2.177910 3.447494 4.611201 4.942182 6 7 8 9 10 6 C 0.000000 7 C 2.469498 0.000000 8 C 3.753582 2.826414 0.000000 9 H 3.916970 4.621210 2.684183 0.000000 10 H 3.396481 5.303934 4.600946 2.494666 0.000000 11 H 2.137980 4.601012 5.304030 4.307891 2.463623 12 H 1.089892 2.684401 4.621381 5.006680 4.307898 13 H 2.715142 1.084042 3.887595 5.555973 5.915088 14 H 4.616726 3.887463 1.084000 2.486011 4.779202 15 S 3.902675 2.367336 2.368935 4.401260 5.687415 16 O 5.127209 3.101698 3.103967 5.512739 7.033865 17 O 3.953095 3.214473 3.214573 4.445887 5.357114 18 H 3.447519 1.085894 2.711924 4.960552 6.025988 19 H 4.249599 2.711471 1.085888 3.697050 5.561290 11 12 13 14 15 11 H 0.000000 12 H 2.494676 0.000000 13 H 4.779238 2.486392 0.000000 14 H 5.915331 5.556260 4.931259 0.000000 15 S 5.687640 4.401463 2.968377 2.970177 0.000000 16 O 7.033667 5.511902 3.574213 3.577227 1.425694 17 O 5.358379 4.448393 3.605152 3.604847 1.423929 18 H 5.561367 3.696809 1.796368 3.741750 2.478663 19 H 6.025571 4.959952 3.741415 1.796612 2.479726 16 17 18 19 16 O 0.000000 17 O 2.567613 0.000000 18 H 2.736452 3.677818 0.000000 19 H 2.738440 3.677788 2.184445 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655788 -0.730138 0.644982 2 6 0 0.656272 0.729739 0.645881 3 6 0 1.801732 1.413369 0.059006 4 6 0 2.852740 0.723738 -0.446508 5 6 0 2.852670 -0.724265 -0.446536 6 6 0 1.801416 -1.413817 0.058588 7 6 0 -0.485684 -1.413205 0.990037 8 6 0 -0.484656 1.413208 0.991960 9 1 0 1.783904 2.503114 0.058911 10 1 0 3.719376 1.231513 -0.868632 11 1 0 3.719481 -1.232110 -0.868218 12 1 0 1.783732 -2.503566 0.058976 13 1 0 -0.602299 -2.465510 0.757225 14 1 0 -0.600851 2.465748 0.760194 15 16 0 -1.810736 0.000070 -0.370541 16 8 0 -3.125793 -0.000977 0.180121 17 8 0 -1.421396 0.002087 -1.740206 18 1 0 -1.178364 -1.092710 1.762464 19 1 0 -1.177341 1.091734 1.763967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051618 0.7011527 0.6546738 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 337.7126246067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6optchTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400186583158E-02 A.U. after 2 cycles NFock= 1 Conv=0.30D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=3.33D-01 Max=4.54D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.37D-02 Max=7.96D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.51D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=6.51D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.32D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.41D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.89D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.34D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.55D-08 Max=3.15D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.32D-09 Max=8.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.96 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 -- -1.17909 -1.10951 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73674 -0.73124 Alpha occ. eigenvalues -- -0.64088 -0.61988 -0.60121 -0.55494 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53718 -0.53271 -0.52190 -0.51224 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44361 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32950 -0.32937 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01626 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17581 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28956 0.29297 Alpha virt. eigenvalues -- 0.30125 0.30215 0.33745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948828 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948665 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172167 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125515 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172184 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412611 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412606 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844505 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849775 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844518 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834120 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834116 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659864 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672808 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643854 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824263 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824338 Mulliken charges: 1 1 C 0.051172 2 C 0.051335 3 C -0.172167 4 C -0.125515 5 C -0.125494 6 C -0.172184 7 C -0.412611 8 C -0.412606 9 H 0.155495 10 H 0.150229 11 H 0.150225 12 H 0.155482 13 H 0.165880 14 H 0.165884 15 S 1.340136 16 O -0.672808 17 O -0.643854 18 H 0.175737 19 H 0.175662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051172 2 C 0.051335 3 C -0.016673 4 C 0.024715 5 C 0.024731 6 C -0.016701 7 C -0.070994 8 C -0.071060 15 S 1.340136 16 O -0.672808 17 O -0.643854 APT charges: 1 1 C -0.082168 2 C -0.081415 3 C -0.166574 4 C -0.161484 5 C -0.161541 6 C -0.166504 7 C -0.264885 8 C -0.265126 9 H 0.179010 10 H 0.190446 11 H 0.190467 12 H 0.179001 13 H 0.220315 14 H 0.220288 15 S 1.671278 16 O -0.955642 17 O -0.792150 18 H 0.123350 19 H 0.123285 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082168 2 C -0.081415 3 C 0.012436 4 C 0.028961 5 C 0.028926 6 C 0.012496 7 C 0.078780 8 C 0.078447 15 S 1.671278 16 O -0.955642 17 O -0.792150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2216 Y= -0.0035 Z= 1.9533 Tot= 3.7675 N-N= 3.377126246067D+02 E-N=-6.035243240237D+02 KE=-3.434124673557D+01 Exact polarizability: 160.756 0.046 107.366 -19.776 0.016 61.752 Approx polarizability: 131.052 0.024 83.318 -27.299 -0.011 56.599 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 --- -486.1084 -2.6849 -1.5390 -0.0841 -0.0180 0.7560 Low frequencies --- 2.2843 73.6139 77.7120 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.1916806 77.7168654 29.4739631 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 -- -486.1084 73.6139 77.7120 Red. masses -- 5.9692 7.6308 6.2070 Frc consts -- 0.8311 0.0244 0.0221 IR Inten -- 10.1582 3.4660 1.5904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 -0.03 0.04 -0.06 2 6 -0.04 0.05 0.04 0.03 0.00 -0.11 0.03 0.04 0.06 3 6 0.02 0.01 -0.03 0.10 0.00 0.02 0.11 0.05 0.21 4 6 -0.01 0.02 -0.01 0.19 0.00 0.21 0.07 0.04 0.13 5 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 -0.07 0.04 -0.13 6 6 0.02 -0.01 -0.03 0.10 0.00 0.02 -0.11 0.05 -0.21 7 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 8 6 0.23 0.16 0.24 0.03 0.01 -0.15 0.05 0.07 0.05 9 1 0.02 0.02 -0.02 0.09 0.00 -0.01 0.20 0.05 0.39 10 1 0.01 -0.01 -0.01 0.26 0.00 0.35 0.12 0.04 0.24 11 1 0.01 0.01 -0.01 0.26 0.00 0.35 -0.12 0.04 -0.24 12 1 0.02 -0.02 -0.02 0.09 0.00 -0.01 -0.20 0.05 -0.39 13 1 0.27 -0.20 0.38 0.05 -0.01 -0.17 -0.10 0.08 -0.10 14 1 0.27 0.20 0.38 0.04 0.01 -0.17 0.10 0.08 0.10 15 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 16 8 -0.04 0.00 0.03 0.02 0.00 0.25 0.00 0.16 0.00 17 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 18 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.05 19 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 -0.04 0.04 -0.04 4 5 6 A A A Frequencies -- 97.8937 149.8699 165.3612 Red. masses -- 6.5260 10.1582 4.0989 Frc consts -- 0.0368 0.1344 0.0660 IR Inten -- 4.4961 4.9874 16.5711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 -0.01 -0.04 0.00 0.17 0.03 -0.02 0.05 2 6 0.05 0.10 0.01 -0.04 0.00 0.17 -0.03 -0.02 -0.05 3 6 0.15 0.01 0.08 -0.07 0.00 0.12 0.03 0.00 0.11 4 6 0.09 -0.08 0.06 -0.18 0.00 -0.10 0.04 0.01 0.10 5 6 -0.08 -0.08 -0.06 -0.18 0.00 -0.10 -0.04 0.01 -0.10 6 6 -0.15 0.01 -0.08 -0.07 0.00 0.12 -0.03 0.00 -0.11 7 6 -0.09 0.18 0.04 -0.08 0.00 0.05 0.12 -0.05 0.25 8 6 0.09 0.18 -0.04 -0.08 0.00 0.04 -0.12 -0.05 -0.25 9 1 0.28 0.01 0.16 -0.03 0.00 0.22 0.08 0.00 0.23 10 1 0.16 -0.14 0.13 -0.25 0.00 -0.24 0.10 0.02 0.25 11 1 -0.16 -0.14 -0.13 -0.25 0.00 -0.25 -0.10 0.02 -0.25 12 1 -0.28 0.01 -0.16 -0.03 0.00 0.21 -0.08 0.00 -0.23 13 1 -0.17 0.18 0.07 -0.06 0.00 0.03 0.14 -0.08 0.40 14 1 0.17 0.18 -0.07 -0.07 0.00 0.03 -0.14 -0.08 -0.40 15 16 0.00 -0.01 0.00 0.21 0.00 -0.17 0.00 -0.08 0.00 16 8 0.00 -0.45 0.00 0.38 0.00 0.25 0.00 0.11 0.00 17 8 0.00 0.12 0.00 -0.17 0.00 -0.27 0.00 0.15 0.00 18 1 -0.01 0.22 0.10 -0.17 0.00 -0.03 0.11 0.07 0.19 19 1 0.01 0.22 -0.10 -0.17 0.00 -0.03 -0.11 0.07 -0.19 7 8 9 A A A Frequencies -- 227.6080 241.3713 287.6474 Red. masses -- 5.2893 13.1870 3.8472 Frc consts -- 0.1614 0.4527 0.1875 IR Inten -- 5.2548 83.6609 24.9559 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 2 6 0.13 -0.01 0.15 -0.04 -0.10 -0.03 0.03 -0.01 -0.01 3 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 4 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 6 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 7 6 0.04 0.05 -0.03 0.15 -0.15 0.19 0.01 0.13 0.18 8 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 9 1 0.24 0.00 0.37 -0.09 -0.04 0.10 -0.12 0.01 -0.26 10 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 11 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 12 1 0.24 0.00 0.37 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 13 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 14 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 15 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 16 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 17 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 18 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 19 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 10 11 12 A A A Frequencies -- 366.1875 410.2189 442.5076 Red. masses -- 3.6324 2.5418 2.6367 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4685 0.5074 0.9951 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.08 2 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.07 3 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 4 6 0.03 0.00 -0.03 0.06 -0.08 0.09 0.07 0.07 0.14 5 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 6 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 7 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 8 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 9 1 0.10 0.02 0.12 0.12 0.02 -0.15 -0.20 -0.01 -0.14 10 1 0.02 0.00 -0.04 0.19 -0.14 0.29 0.22 0.10 0.49 11 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 12 1 0.10 -0.02 0.12 -0.12 0.02 0.15 0.20 -0.01 0.14 13 1 -0.27 0.21 0.21 0.35 -0.06 -0.17 -0.21 0.03 0.03 14 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 15 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 19 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 13 14 15 A A A Frequencies -- 449.2656 486.3174 558.3546 Red. masses -- 2.9825 4.8309 6.7790 Frc consts -- 0.3547 0.6732 1.2452 IR Inten -- 47.0838 0.3603 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 2 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 3 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 4 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 5 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 6 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 10 1 -0.02 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 11 1 -0.01 -0.01 -0.05 -0.17 -0.02 0.19 -0.14 0.20 0.05 12 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 13 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 14 1 -0.06 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 15 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 19 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 16 17 18 A A A Frequencies -- 708.2680 729.4065 741.3050 Red. masses -- 3.1352 1.1332 1.0748 Frc consts -- 0.9267 0.3552 0.3480 IR Inten -- 0.0287 3.3427 0.0063 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.26 0.00 0.00 0.01 0.01 0.00 0.02 2 6 -0.12 -0.03 -0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 3 6 0.00 -0.02 0.04 0.02 0.01 0.02 0.01 0.00 -0.01 4 6 -0.04 0.00 -0.06 0.01 0.00 0.01 0.02 0.01 0.00 5 6 0.04 0.00 0.06 0.01 0.00 0.01 -0.02 0.01 0.00 6 6 0.00 -0.02 -0.04 0.02 -0.01 0.02 -0.01 0.00 0.01 7 6 -0.02 0.04 -0.03 -0.02 0.02 -0.05 0.02 -0.01 0.04 8 6 0.02 0.04 0.03 -0.02 -0.02 -0.05 -0.02 -0.01 -0.04 9 1 0.21 -0.01 0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.05 10 1 -0.06 0.03 -0.07 -0.09 0.00 -0.21 0.02 -0.01 0.00 11 1 0.06 0.03 0.07 -0.09 0.00 -0.21 -0.02 -0.01 0.01 12 1 -0.20 -0.01 -0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 13 1 0.02 0.06 -0.17 0.18 -0.10 0.37 -0.23 0.13 -0.46 14 1 -0.02 0.06 0.17 0.19 0.10 0.39 0.22 0.12 0.44 15 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 18 1 -0.16 -0.06 -0.12 -0.27 0.14 -0.31 0.29 -0.17 0.35 19 1 0.16 -0.06 0.12 -0.28 -0.15 -0.32 -0.28 -0.17 -0.33 19 20 21 A A A Frequencies -- 813.0291 820.6204 859.5133 Red. masses -- 1.2594 5.6162 2.7395 Frc consts -- 0.4905 2.2283 1.1924 IR Inten -- 73.9520 2.3858 6.3500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 0.03 0.13 -0.05 2 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 0.03 -0.13 -0.05 3 6 0.03 0.00 0.06 0.06 -0.22 -0.03 -0.09 -0.14 0.05 4 6 0.02 0.00 0.05 0.27 0.16 -0.13 -0.05 -0.03 0.03 5 6 0.02 0.00 0.05 -0.27 0.16 0.13 -0.05 0.03 0.03 6 6 0.03 0.00 0.06 -0.06 -0.22 0.03 -0.09 0.14 0.05 7 6 0.00 -0.03 0.02 0.14 0.05 -0.08 0.10 0.10 -0.03 8 6 0.00 0.03 0.02 -0.14 0.05 0.08 0.10 -0.10 -0.03 9 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 -0.20 -0.14 0.09 10 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 -0.14 0.10 0.00 11 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 -0.14 -0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 -0.20 0.14 0.09 13 1 -0.13 0.02 -0.11 0.06 0.03 0.09 0.53 0.03 0.04 14 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 0.53 -0.03 0.04 15 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 17 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 18 1 0.20 -0.04 0.20 0.22 0.26 -0.07 0.13 -0.14 0.07 19 1 0.20 0.04 0.20 -0.22 0.25 0.07 0.13 0.14 0.07 22 23 24 A A A Frequencies -- 894.3142 944.5197 955.8553 Red. masses -- 1.4651 1.5138 1.6193 Frc consts -- 0.6904 0.7957 0.8717 IR Inten -- 1.1320 5.6608 7.1867 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 0.02 -0.01 0.01 0.04 -0.02 0.05 2 6 -0.03 0.00 -0.06 0.02 0.01 0.01 -0.04 -0.02 -0.05 3 6 0.03 -0.03 0.10 -0.02 -0.06 0.05 0.04 0.09 0.00 4 6 0.03 0.01 0.06 -0.04 -0.02 -0.02 0.02 -0.02 0.04 5 6 -0.03 0.01 -0.06 -0.04 0.02 -0.02 -0.02 -0.02 -0.03 6 6 -0.03 -0.03 -0.10 -0.02 0.06 0.05 -0.04 0.09 0.00 7 6 -0.01 0.03 0.01 0.05 -0.07 -0.07 0.04 -0.07 -0.07 8 6 0.01 0.03 -0.01 0.05 0.07 -0.07 -0.04 -0.07 0.07 9 1 -0.27 -0.03 -0.48 -0.13 -0.06 -0.15 0.06 0.08 -0.11 10 1 -0.16 0.03 -0.31 0.04 0.04 0.22 -0.03 -0.14 -0.20 11 1 0.16 0.03 0.31 0.04 -0.04 0.22 0.02 -0.14 0.19 12 1 0.27 -0.03 0.48 -0.13 0.06 -0.15 -0.05 0.08 0.12 13 1 0.11 0.02 -0.06 -0.32 -0.05 0.20 -0.33 -0.06 0.21 14 1 -0.11 0.02 0.06 -0.31 0.05 0.20 0.33 -0.06 -0.21 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 18 1 -0.14 -0.08 -0.08 0.30 0.39 0.01 0.29 0.39 0.01 19 1 0.14 -0.08 0.08 0.30 -0.39 0.01 -0.30 0.39 -0.02 25 26 27 A A A Frequencies -- 956.6858 976.2226 985.6461 Red. masses -- 1.6683 2.9106 1.6946 Frc consts -- 0.8996 1.6343 0.9700 IR Inten -- 21.2021 195.0424 0.0191 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 0.02 -0.05 0.01 0.00 0.03 2 6 0.01 0.01 0.01 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 3 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 0.05 0.01 0.08 4 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 -0.06 0.00 -0.13 5 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 0.06 0.00 0.13 6 6 -0.06 0.04 -0.08 0.04 0.00 0.07 -0.05 0.01 -0.08 7 6 0.04 0.00 -0.02 0.03 0.05 0.05 0.01 -0.01 -0.01 8 6 0.04 0.00 -0.02 0.03 -0.05 0.06 -0.01 -0.01 0.01 9 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 -0.15 0.01 -0.33 10 1 -0.19 0.03 -0.32 0.08 0.01 0.17 0.26 -0.03 0.51 11 1 -0.19 -0.02 -0.32 0.08 -0.01 0.17 -0.26 -0.03 -0.51 12 1 0.17 0.03 0.43 -0.19 0.01 -0.30 0.15 0.01 0.33 13 1 -0.18 0.05 -0.08 -0.02 0.15 -0.39 -0.06 0.00 0.02 14 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 0.06 0.00 -0.02 15 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.07 0.00 -0.04 0.19 0.00 -0.10 0.00 0.00 0.00 17 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 18 1 -0.04 0.21 -0.16 -0.25 -0.05 -0.17 0.02 0.07 -0.03 19 1 -0.03 -0.22 -0.16 -0.25 0.06 -0.17 -0.02 0.07 0.03 28 29 30 A A A Frequencies -- 1025.2237 1049.1880 1103.4984 Red. masses -- 1.7289 1.1966 1.8018 Frc consts -- 1.0707 0.7761 1.2927 IR Inten -- 38.2308 2.1873 3.3057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.04 0.01 2 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 0.01 3 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 0.06 0.01 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.15 -0.03 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 -0.03 6 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 -0.06 0.01 7 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 -0.01 -0.01 8 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 0.01 -0.01 9 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 -0.53 0.06 0.27 10 1 -0.02 0.05 0.03 -0.01 0.03 0.02 -0.02 0.31 0.01 11 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 -0.02 -0.31 0.01 12 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 -0.53 -0.06 0.27 13 1 -0.25 0.14 -0.35 0.29 -0.11 0.32 -0.04 -0.01 0.03 14 1 -0.25 -0.15 -0.36 -0.29 -0.11 -0.31 -0.04 0.01 0.03 15 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.29 0.19 -0.35 0.32 -0.22 0.38 0.05 0.03 0.02 19 1 -0.30 -0.19 -0.36 -0.32 -0.22 -0.38 0.05 -0.03 0.02 31 32 33 A A A Frequencies -- 1165.0091 1193.3602 1223.2267 Red. masses -- 1.3489 1.0583 17.7490 Frc consts -- 1.0786 0.8880 15.6473 IR Inten -- 11.2461 1.5646 220.8229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.01 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 7 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 8 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 9 1 0.30 -0.06 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 11 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 12 1 -0.30 -0.05 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 14 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 18 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 19 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 34 35 36 A A A Frequencies -- 1268.8055 1304.7089 1314.1314 Red. masses -- 1.3218 1.1457 1.1768 Frc consts -- 1.2538 1.1490 1.1973 IR Inten -- 0.0138 13.4126 55.9886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 -0.02 -0.05 0.00 -0.06 0.01 0.03 2 6 0.05 0.08 -0.03 0.01 -0.05 0.00 -0.06 -0.01 0.03 3 6 0.01 -0.03 0.00 0.04 0.03 -0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 -0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 0.29 0.01 0.02 0.00 0.18 0.02 -0.09 10 1 -0.05 0.07 0.02 -0.10 0.20 0.05 0.05 -0.03 -0.02 11 1 0.05 0.07 -0.02 0.10 0.20 -0.05 0.04 0.03 -0.02 12 1 0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 -0.02 -0.09 13 1 -0.07 -0.01 0.00 0.44 0.01 -0.28 0.38 0.01 -0.26 14 1 0.07 -0.01 0.00 -0.43 0.01 0.28 0.39 -0.01 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.12 0.00 0.15 0.39 -0.02 0.19 0.44 0.00 19 1 -0.05 0.12 0.00 -0.15 0.39 0.02 0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7534 1381.9435 1449.2968 Red. masses -- 2.0048 1.9507 6.6483 Frc consts -- 2.1679 2.1949 8.2276 IR Inten -- 0.1093 1.8934 28.9444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 2 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 3 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 4 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 5 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 6 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 7 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 8 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 9 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 10 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 11 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 12 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 13 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 14 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 19 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 40 41 42 A A A Frequencies -- 1532.5276 1640.6588 1652.0847 Red. masses -- 7.0196 9.5783 9.8625 Frc consts -- 9.7135 15.1905 15.8599 IR Inten -- 73.2281 3.5697 2.3284 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.06 0.05 2 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 3 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 4 6 0.08 -0.02 -0.04 0.09 -0.05 -0.04 0.28 -0.32 -0.14 5 6 0.08 0.02 -0.04 -0.08 -0.05 0.04 0.28 0.32 -0.14 6 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 7 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 8 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 9 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 10 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 11 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 12 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 13 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.07 0.03 14 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 15 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 19 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 43 44 45 A A A Frequencies -- 1729.3088 2698.6743 2702.0739 Red. masses -- 9.5875 1.0940 1.0953 Frc consts -- 16.8928 4.6941 4.7115 IR Inten -- 0.4883 17.3306 89.9058 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.02 0.01 -0.03 0.04 0.04 -0.03 0.04 0.04 8 6 0.01 -0.02 -0.01 0.03 0.04 -0.04 -0.03 -0.04 0.04 9 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 -0.03 0.00 10 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 0.02 0.00 13 1 0.01 -0.02 0.00 -0.07 -0.37 -0.07 -0.07 -0.38 -0.07 14 1 -0.01 -0.02 0.00 0.07 -0.36 0.06 -0.07 0.39 -0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.02 0.40 -0.15 -0.43 0.38 -0.14 -0.41 19 1 0.01 0.00 0.02 -0.39 -0.15 0.42 0.39 0.14 -0.42 46 47 48 A A A Frequencies -- 2744.0356 2748.4190 2753.7096 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.5216 53.1340 58.7791 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 11 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 19 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 49 50 51 A A A Frequencies -- 2760.9994 2761.6540 2770.5750 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7839 IR Inten -- 421.1051 249.5309 21.1045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 5 6 0.01 -0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 8 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 9 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 10 1 0.10 0.06 -0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 11 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 12 1 0.00 0.15 0.00 -0.01 -0.35 0.00 0.00 0.20 0.00 13 1 0.07 0.55 0.12 0.03 0.23 0.05 0.06 0.52 0.12 14 1 -0.07 0.56 -0.12 0.03 -0.22 0.05 0.06 -0.52 0.12 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 0.23 -0.11 -0.26 19 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 0.23 0.11 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.047692573.963062756.70307 X 0.99977 0.00001 -0.02126 Y -0.00001 1.00000 0.00014 Z 0.02126 -0.00014 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09623 0.03365 0.03142 Rotational constants (GHZ): 2.00516 0.70115 0.65467 1 imaginary frequencies ignored. Zero-point vibrational energy 345404.8 (Joules/Mol) 82.55374 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.91 111.81 140.85 215.63 237.92 (Kelvin) 327.48 347.28 413.86 526.86 590.21 636.67 646.39 699.70 803.35 1019.04 1049.45 1066.57 1169.77 1180.69 1236.65 1286.72 1358.95 1375.26 1376.46 1404.56 1418.12 1475.07 1509.55 1587.69 1676.19 1716.98 1759.95 1825.53 1877.18 1890.74 1949.19 1988.31 2085.21 2204.96 2360.54 2376.98 2488.09 3882.79 3887.68 3948.05 3954.36 3961.97 3972.46 3973.40 3986.23 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095058 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146001 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099060 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.333 100.782 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.281 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 Vibration 3 0.603 1.951 3.496 Vibration 4 0.618 1.903 2.674 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.793 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188956D-43 -43.723640 -100.677401 Total V=0 0.614610D+17 16.788599 38.657179 Vib (Bot) 0.243989D-57 -57.612629 -132.657982 Vib (Bot) 1 0.280028D+01 0.447201 1.029718 Vib (Bot) 2 0.265101D+01 0.423412 0.974942 Vib (Bot) 3 0.209728D+01 0.321656 0.740641 Vib (Bot) 4 0.135302D+01 0.131303 0.302337 Vib (Bot) 5 0.122052D+01 0.086546 0.199279 Vib (Bot) 6 0.866242D+00 -0.062361 -0.143591 Vib (Bot) 7 0.811853D+00 -0.090523 -0.208436 Vib (Bot) 8 0.665669D+00 -0.176742 -0.406963 Vib (Bot) 9 0.498464D+00 -0.302366 -0.696224 Vib (Bot) 10 0.431217D+00 -0.365304 -0.841145 Vib (Bot) 11 0.389882D+00 -0.409067 -0.941912 Vib (Bot) 12 0.381933D+00 -0.418013 -0.962510 Vib (Bot) 13 0.342036D+00 -0.465928 -1.072840 Vib (Bot) 14 0.278804D+00 -0.554701 -1.277247 Vib (V=0) 0.793615D+03 2.899610 6.676599 Vib (V=0) 1 0.334456D+01 0.524340 1.207337 Vib (V=0) 2 0.319775D+01 0.504845 1.162448 Vib (V=0) 3 0.265606D+01 0.424237 0.976843 Vib (V=0) 4 0.194245D+01 0.288349 0.663949 Vib (V=0) 5 0.181897D+01 0.259825 0.598269 Vib (V=0) 6 0.150019D+01 0.176146 0.405590 Vib (V=0) 7 0.145347D+01 0.162406 0.373954 Vib (V=0) 8 0.133254D+01 0.124679 0.287083 Vib (V=0) 9 0.120602D+01 0.081355 0.187327 Vib (V=0) 10 0.116026D+01 0.064557 0.148647 Vib (V=0) 11 0.113404D+01 0.054629 0.125787 Vib (V=0) 12 0.112918D+01 0.052765 0.121496 Vib (V=0) 13 0.110580D+01 0.043675 0.100565 Vib (V=0) 14 0.107248D+01 0.030389 0.069972 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904639D+06 5.956475 13.715291 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011380 -0.000013630 0.000056377 2 6 0.000077062 -0.000044592 -0.000065486 3 6 -0.000005249 0.000008106 0.000007835 4 6 0.000006907 -0.000000512 -0.000007294 5 6 -0.000000722 -0.000000131 0.000011111 6 6 -0.000004699 0.000004759 0.000008022 7 6 -0.000007885 0.000073910 0.000016396 8 6 -0.000037162 0.000034802 0.000029858 9 1 -0.000004575 -0.000000528 0.000013508 10 1 -0.000000191 -0.000001329 0.000000438 11 1 0.000001871 0.000001423 -0.000003111 12 1 0.000003821 0.000000223 -0.000014204 13 1 -0.000013269 -0.000004275 -0.000008998 14 1 -0.000002945 0.000011251 -0.000002035 15 16 0.000007024 -0.000058638 -0.000055588 16 8 0.000012451 -0.000002246 0.000006687 17 8 0.000004571 0.000017949 -0.000001765 18 1 -0.000022150 -0.000019656 0.000017848 19 1 -0.000003481 -0.000006887 -0.000009598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077062 RMS 0.000024710 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069888 RMS 0.000013369 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 --- -0.13061 0.00661 0.00771 0.00861 0.01103 Eigenvalues --- 0.01179 0.01898 0.02207 0.02256 0.02309 Eigenvalues --- 0.02486 0.02824 0.02896 0.03023 0.03611 Eigenvalues --- 0.03781 0.04967 0.05367 0.06391 0.08283 Eigenvalues --- 0.08830 0.10277 0.10653 0.10935 0.11052 Eigenvalues --- 0.11157 0.13268 0.14739 0.14832 0.15256 Eigenvalues --- 0.16873 0.21911 0.23441 0.25826 0.26224 Eigenvalues --- 0.26369 0.26471 0.27332 0.27738 0.27992 Eigenvalues --- 0.28096 0.36996 0.40651 0.43399 0.43749 Eigenvalues --- 0.49827 0.52832 0.63755 0.66463 0.70311 Eigenvalues --- 0.79289 Eigenvectors required to have negative eigenvalues: R14 D20 D22 D10 A22 1 0.48028 -0.37052 -0.28338 0.27496 -0.21302 R5 D13 D11 R1 A20 1 -0.21093 0.20517 0.20414 0.17540 0.16746 Angle between quadratic step and forces= 60.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064442 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75877 0.00000 0.00000 -0.00007 -0.00007 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59698 -0.00002 0.00000 0.00005 0.00005 2.59703 R4 2.75398 0.00000 0.00000 -0.00007 -0.00007 2.75391 R5 2.59699 -0.00005 0.00000 0.00003 0.00003 2.59703 R6 2.56039 0.00000 0.00000 0.00002 0.00002 2.56041 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73633 0.00000 0.00000 -0.00004 -0.00004 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56040 -0.00001 0.00000 0.00001 0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04854 0.00000 0.00000 -0.00007 -0.00007 2.04847 R14 4.47362 0.00007 0.00000 0.00122 0.00122 4.47484 R15 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R16 2.04846 -0.00001 0.00000 0.00001 0.00001 2.04847 R17 2.05203 -0.00001 0.00000 0.00000 0.00000 2.05203 R18 2.69417 0.00001 0.00000 0.00004 0.00004 2.69421 R19 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.05910 0.00001 0.00000 0.00000 0.00000 2.05910 A2 2.09112 -0.00002 0.00000 0.00002 0.00002 2.09115 A3 2.11860 0.00001 0.00000 -0.00008 -0.00008 2.11851 A4 2.05907 -0.00001 0.00000 0.00002 0.00002 2.05910 A5 2.09118 0.00000 0.00000 -0.00003 -0.00003 2.09115 A6 2.11841 0.00001 0.00000 0.00010 0.00010 2.11851 A7 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A10 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10477 A11 2.12275 0.00000 0.00000 -0.00002 -0.00002 2.12273 A12 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 A13 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10477 A14 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 A15 2.12275 0.00000 0.00000 -0.00002 -0.00002 2.12273 A16 2.11905 -0.00001 0.00000 -0.00001 -0.00001 2.11904 A17 2.04449 0.00001 0.00000 0.00003 0.00003 2.04453 A18 2.11950 0.00000 0.00000 -0.00002 -0.00002 2.11949 A19 2.11521 0.00001 0.00000 -0.00001 -0.00001 2.11521 A20 1.59467 -0.00002 0.00000 -0.00027 -0.00027 1.59440 A21 2.16728 -0.00003 0.00000 -0.00039 -0.00039 2.16689 A22 1.97781 0.00000 0.00000 0.00007 0.00007 1.97789 A23 1.95050 0.00002 0.00000 0.00041 0.00041 1.95092 A24 1.44605 0.00002 0.00000 0.00009 0.00009 1.44614 A25 2.11536 -0.00001 0.00000 -0.00015 -0.00015 2.11521 A26 2.16686 0.00001 0.00000 0.00004 0.00004 2.16689 A27 1.95097 0.00000 0.00000 -0.00006 -0.00006 1.95092 A28 1.86906 0.00000 0.00000 0.00034 0.00034 1.86940 A29 1.98300 -0.00002 0.00000 -0.00058 -0.00059 1.98242 A30 2.24430 0.00001 0.00000 -0.00012 -0.00012 2.24419 D1 0.00113 -0.00001 0.00000 -0.00113 -0.00113 0.00000 D2 2.96300 0.00001 0.00000 -0.00055 -0.00055 2.96244 D3 -2.96169 -0.00001 0.00000 -0.00075 -0.00075 -2.96244 D4 0.00017 0.00001 0.00000 -0.00017 -0.00017 0.00000 D5 0.02459 0.00001 0.00000 0.00076 0.00075 0.02534 D6 -3.13443 0.00001 0.00000 0.00103 0.00103 -3.13341 D7 2.98445 0.00000 0.00000 0.00038 0.00038 2.98483 D8 -0.17457 0.00000 0.00000 0.00065 0.00065 -0.17392 D9 2.86202 0.00000 0.00000 -0.00045 -0.00045 2.86157 D10 0.79357 0.00001 0.00000 -0.00034 -0.00034 0.79322 D11 -0.64261 -0.00001 0.00000 -0.00030 -0.00030 -0.64290 D12 -0.09457 0.00000 0.00000 -0.00006 -0.00006 -0.09463 D13 -2.16302 0.00001 0.00000 0.00004 0.00004 -2.16298 D14 2.68399 0.00000 0.00000 0.00009 0.00009 2.68408 D15 -0.02617 0.00001 0.00000 0.00083 0.00083 -0.02534 D16 3.13233 0.00001 0.00000 0.00107 0.00107 3.13341 D17 -2.98508 -0.00001 0.00000 0.00025 0.00025 -2.98483 D18 0.17342 0.00000 0.00000 0.00050 0.00050 0.17392 D19 -2.86161 0.00000 0.00000 0.00004 0.00004 -2.86157 D20 0.64224 -0.00001 0.00000 0.00066 0.00066 0.64290 D21 0.09399 0.00001 0.00000 0.00064 0.00064 0.09463 D22 -2.68534 0.00001 0.00000 0.00126 0.00126 -2.68408 D23 0.02608 0.00000 0.00000 -0.00008 -0.00008 0.02600 D24 -3.12069 0.00000 0.00000 0.00001 0.00001 -3.12068 D25 -3.13315 -0.00001 0.00000 -0.00034 -0.00034 -3.13349 D26 0.00326 -0.00001 0.00000 -0.00024 -0.00024 0.00302 D27 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D28 3.13714 0.00000 0.00000 -0.00044 -0.00044 3.13670 D29 -3.13626 0.00000 0.00000 -0.00044 -0.00044 -3.13670 D30 0.00053 -0.00001 0.00000 -0.00053 -0.00053 0.00000 D31 -0.02599 0.00000 0.00000 -0.00001 -0.00001 -0.02600 D32 3.13378 -0.00001 0.00000 -0.00029 -0.00029 3.13348 D33 3.12059 0.00000 0.00000 0.00009 0.00009 3.12068 D34 -0.00282 0.00000 0.00000 -0.00019 -0.00019 -0.00302 D35 -2.68214 0.00001 0.00000 0.00063 0.00063 -2.68151 D36 1.02064 0.00003 0.00000 0.00112 0.00112 1.02176 D37 1.41832 0.00001 0.00000 0.00075 0.00075 1.41907 D38 -1.16209 0.00002 0.00000 0.00125 0.00125 -1.16084 D39 -0.51296 -0.00002 0.00000 0.00027 0.00027 -0.51270 D40 -3.09337 0.00000 0.00000 0.00076 0.00076 -3.09261 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002665 0.001800 NO RMS Displacement 0.000644 0.001200 YES Predicted change in Energy=-1.280947D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C8H8O2S1|AT3815|02-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.6811721967,0.7038325299,0.4815849045|C,-0 .8069176784,-0.7482225469,0.3981179452|C,-2.0433160093,-1.2973355304,- 0.1437713377|C,-3.0625232256,-0.493448022,-0.5320183529|C,-2.938151604 2,0.9467752998,-0.4483411268|C,-1.8003291056,1.5146692323,0.0192310312 |C,0.5351328558,1.268094886,0.7829322709|C,0.291605128,-1.5431786705,0 .6215246201|H,-2.1191492298,-2.382677501,-0.2081406442|H,-3.9956951693 ,-0.9008939446,-0.9196529373|H,-3.7842814707,1.5494812957,-0.776809462 5|H,-1.6891748489,2.5970973556,0.0813506195|H,0.725912593,2.3200392632 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 13:31:25 2017.