Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7000. 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 06-Mar-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.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 -0.28818 1.31124 0. C 0.91202 0.41899 -0.14065 C 0.74325 -0.97705 -0.20891 C -0.59227 -1.60135 -0.02599 H 2.32295 2.05644 -0.18842 H -0.09524 2.35472 -0.32408 C 2.19422 0.97617 -0.24611 C 1.86889 -1.79557 -0.41232 C 3.14091 -1.23311 -0.51784 C 3.30681 0.15367 -0.42593 H 1.74897 -2.87533 -0.47877 H 4.00775 -1.87479 -0.67008 H 4.30141 0.58954 -0.49973 S -2.67937 -0.65675 -0.76514 O -1.99858 0.86993 -0.93798 O -3.66611 -0.62903 0.31763 H -0.63838 -2.61803 -0.45906 H -0.7874 -1.74541 1.06119 H -0.69112 1.31763 1.03128 Add virtual bond connecting atoms O15 and C1 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5021 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.1095 calculate D2E/DX2 analytically ! ! R3 R(1,15) 2.0 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.1072 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4079 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.402 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4855 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4066 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.106 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.1139 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.3952 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3948 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.0884 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.3997 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0884 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.6805 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.4652 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.0998 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 120.552 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 112.421 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 102.6646 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 109.2632 calculate D2E/DX2 analytically ! ! A6 A(15,1,19) 97.2891 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.8524 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.1129 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.0044 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.233 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.2171 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.5192 calculate D2E/DX2 analytically ! ! A13 A(3,4,17) 112.0591 calculate D2E/DX2 analytically ! ! A14 A(3,4,18) 109.3912 calculate D2E/DX2 analytically ! ! A15 A(17,4,18) 104.8311 calculate D2E/DX2 analytically ! ! A16 A(2,7,5) 119.878 calculate D2E/DX2 analytically ! ! A17 A(2,7,10) 120.3107 calculate D2E/DX2 analytically ! ! A18 A(5,7,10) 119.8112 calculate D2E/DX2 analytically ! ! A19 A(3,8,9) 120.4044 calculate D2E/DX2 analytically ! ! A20 A(3,8,11) 119.8643 calculate D2E/DX2 analytically ! ! A21 A(9,8,11) 119.7289 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 120.1757 calculate D2E/DX2 analytically ! ! A23 A(8,9,12) 119.9201 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 119.904 calculate D2E/DX2 analytically ! ! A25 A(7,10,9) 119.8689 calculate D2E/DX2 analytically ! ! A26 A(7,10,13) 120.0888 calculate D2E/DX2 analytically ! ! A27 A(9,10,13) 120.0415 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.3684 calculate D2E/DX2 analytically ! ! A29 A(1,15,14) 119.9124 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -158.8329 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 19.1633 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -36.9256 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 141.0707 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 76.8355 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,7) -105.1682 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,14) 51.9776 calculate D2E/DX2 analytically ! ! D8 D(6,1,15,14) 178.8176 calculate D2E/DX2 analytically ! ! D9 D(19,1,15,14) -69.4895 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -5.3962 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) 176.6268 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) 176.6054 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) -1.3716 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) 2.2878 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,10) -177.6532 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) -179.7191 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,10) 0.34 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,17) 159.183 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,18) -85.0043 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,17) -22.846 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,18) 92.9666 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,9) 1.301 calculate D2E/DX2 analytically ! ! D23 D(2,3,8,11) -179.2649 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,9) -176.7112 calculate D2E/DX2 analytically ! ! D25 D(4,3,8,11) 2.723 calculate D2E/DX2 analytically ! ! D26 D(2,7,10,9) 0.7802 calculate D2E/DX2 analytically ! ! D27 D(2,7,10,13) -179.5322 calculate D2E/DX2 analytically ! ! D28 D(5,7,10,9) -179.1608 calculate D2E/DX2 analytically ! ! D29 D(5,7,10,13) 0.5268 calculate D2E/DX2 analytically ! ! D30 D(3,8,9,10) -0.1925 calculate D2E/DX2 analytically ! ! D31 D(3,8,9,12) 179.6785 calculate D2E/DX2 analytically ! ! D32 D(11,8,9,10) -179.6274 calculate D2E/DX2 analytically ! ! D33 D(11,8,9,12) 0.2436 calculate D2E/DX2 analytically ! ! D34 D(8,9,10,7) -0.8554 calculate D2E/DX2 analytically ! ! D35 D(8,9,10,13) 179.4568 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,7) 179.2736 calculate D2E/DX2 analytically ! ! D37 D(12,9,10,13) -0.4142 calculate D2E/DX2 analytically ! ! D38 D(16,14,15,1) 94.1937 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 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 -0.288184 1.311239 0.000000 2 6 0 0.912016 0.418988 -0.140652 3 6 0 0.743251 -0.977050 -0.208913 4 6 0 -0.592271 -1.601348 -0.025993 5 1 0 2.322946 2.056442 -0.188417 6 1 0 -0.095244 2.354716 -0.324083 7 6 0 2.194216 0.976172 -0.246110 8 6 0 1.868895 -1.795567 -0.412319 9 6 0 3.140911 -1.233106 -0.517843 10 6 0 3.306810 0.153665 -0.425926 11 1 0 1.748973 -2.875332 -0.478774 12 1 0 4.007751 -1.874786 -0.670079 13 1 0 4.301413 0.589541 -0.499728 14 16 0 -2.679371 -0.656749 -0.765140 15 8 0 -1.998576 0.869925 -0.937977 16 8 0 -3.666112 -0.629028 0.317628 17 1 0 -0.638378 -2.618026 -0.459059 18 1 0 -0.787400 -1.745410 1.061187 19 1 0 -0.691120 1.317627 1.031284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502123 0.000000 3 C 2.518684 1.407858 0.000000 4 C 2.928533 2.521465 1.485539 0.000000 5 H 2.721916 2.162004 3.420224 4.680203 0.000000 6 H 1.109549 2.189809 3.437587 3.998292 2.440290 7 C 2.516972 1.402003 2.433467 3.802180 1.089442 8 C 3.804634 2.427689 1.406563 2.498861 3.885134 9 C 4.301226 2.799939 2.431003 3.783407 3.405689 10 C 3.800707 2.426276 2.810239 4.294514 2.155217 11 H 4.680450 3.415753 2.165127 2.703603 4.973545 12 H 5.390252 3.889122 3.416952 4.652936 4.304082 13 H 4.672791 3.412629 3.898628 5.382617 2.482548 14 S 3.190014 3.800692 3.482287 2.407196 5.719894 15 O 2.000000 3.051330 3.385331 2.986067 4.543701 16 O 3.908442 4.718857 4.454307 3.242218 6.583058 17 H 3.971460 3.424698 2.159693 1.106032 5.540157 18 H 3.273902 3.002840 2.132234 1.113907 5.068515 19 H 1.107224 2.179686 2.976752 3.106126 3.334383 6 7 8 9 10 6 H 0.000000 7 C 2.673591 0.000000 8 C 4.592437 2.795710 0.000000 9 C 4.835567 2.418880 1.394820 0.000000 10 C 4.053266 1.395248 2.422249 1.399680 0.000000 11 H 5.547835 3.884129 1.088435 2.153120 3.406534 12 H 5.902793 3.405381 2.155788 1.089193 2.159987 13 H 4.741022 2.157333 3.407862 2.160818 1.088425 14 S 3.992639 5.166011 4.701926 5.853975 6.050306 15 O 2.490812 4.250820 4.726362 5.568984 5.377950 16 O 4.697406 6.102287 5.703502 6.884656 7.055999 17 H 5.004136 4.581178 2.639136 4.025479 4.821605 18 H 4.382817 4.243356 3.038032 4.264671 4.751899 19 H 1.807662 3.173876 4.281313 4.857005 4.411543 11 12 13 14 15 11 H 0.000000 12 H 2.477856 0.000000 13 H 4.303572 2.487602 0.000000 14 S 4.961285 6.797812 7.096128 0.000000 15 O 5.318077 6.609173 6.321435 1.680502 0.000000 16 O 5.916357 7.836814 8.101508 1.465201 2.569841 17 H 2.401258 4.709931 5.889964 2.847094 3.774295 18 H 3.175121 5.099754 5.812441 2.846086 3.507646 19 H 5.080869 5.930053 5.272522 3.328429 2.405799 16 17 18 19 16 O 0.000000 17 H 3.704933 0.000000 18 H 3.175873 1.759208 0.000000 19 H 3.626203 4.208713 3.064696 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 -0.171086 1.627808 0.336355 2 6 0 1.029114 0.735557 0.195703 3 6 0 0.860349 -0.660481 0.127442 4 6 0 -0.475173 -1.284779 0.310362 5 1 0 2.440044 2.373011 0.147938 6 1 0 0.021854 2.671285 0.012272 7 6 0 2.311314 1.292741 0.090245 8 6 0 1.985993 -1.478998 -0.075964 9 6 0 3.258009 -0.916537 -0.181488 10 6 0 3.423908 0.470234 -0.089571 11 1 0 1.866071 -2.558763 -0.142419 12 1 0 4.124849 -1.558217 -0.333724 13 1 0 4.418511 0.906110 -0.163373 14 16 0 -2.562273 -0.340180 -0.428785 15 8 0 -1.881478 1.186494 -0.601622 16 8 0 -3.549014 -0.312459 0.653983 17 1 0 -0.521280 -2.301457 -0.122704 18 1 0 -0.670302 -1.428841 1.397542 19 1 0 -0.574022 1.634196 1.367639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4143874 0.5347045 0.4586769 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 327.0031263582 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) = 0.746986404961E-01 A.U. after 24 cycles NFock= 23 Conv=0.29D-08 -V/T= 1.0022 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=1.24D-02 Max=9.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.74D-04 Max=3.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.51D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.56D-06 Max=2.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.54D-07 Max=7.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.91D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.16D-08 Max=6.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.09D-09 Max=1.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 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 -- -1.12993 -1.11080 -1.00470 -0.98723 -0.96660 Alpha occ. eigenvalues -- -0.89341 -0.84302 -0.78718 -0.76431 -0.72026 Alpha occ. eigenvalues -- -0.63367 -0.59496 -0.58076 -0.56182 -0.54665 Alpha occ. eigenvalues -- -0.52929 -0.52191 -0.51823 -0.50295 -0.48784 Alpha occ. eigenvalues -- -0.47019 -0.45981 -0.45093 -0.43776 -0.40058 Alpha occ. eigenvalues -- -0.37964 -0.37046 -0.35669 -0.30790 Alpha virt. eigenvalues -- -0.05081 -0.02577 0.00174 0.01095 0.03570 Alpha virt. eigenvalues -- 0.04852 0.08511 0.11675 0.14089 0.16007 Alpha virt. eigenvalues -- 0.16336 0.16958 0.17153 0.17575 0.18037 Alpha virt. eigenvalues -- 0.18109 0.19425 0.19527 0.20143 0.20448 Alpha virt. eigenvalues -- 0.21052 0.21443 0.21489 0.21792 0.21904 Alpha virt. eigenvalues -- 0.22084 0.24305 0.25418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.848562 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.209407 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.783719 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.614305 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858264 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863429 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.073363 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.266521 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.055341 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.215232 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.837116 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857318 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843903 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.821030 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.680735 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.632398 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.850060 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832540 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.856759 Mulliken charges: 1 1 C 0.151438 2 C -0.209407 3 C 0.216281 4 C -0.614305 5 H 0.141736 6 H 0.136571 7 C -0.073363 8 C -0.266521 9 C -0.055341 10 C -0.215232 11 H 0.162884 12 H 0.142682 13 H 0.156097 14 S 1.178970 15 O -0.680735 16 O -0.632398 17 H 0.149940 18 H 0.167460 19 H 0.143241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.431250 2 C -0.209407 3 C 0.216281 4 C -0.296905 7 C 0.068373 8 C -0.103637 9 C 0.087342 10 C -0.059135 14 S 1.178970 15 O -0.680735 16 O -0.632398 APT charges: 1 1 C 0.151438 2 C -0.209407 3 C 0.216281 4 C -0.614305 5 H 0.141736 6 H 0.136571 7 C -0.073363 8 C -0.266521 9 C -0.055341 10 C -0.215232 11 H 0.162884 12 H 0.142682 13 H 0.156097 14 S 1.178970 15 O -0.680735 16 O -0.632398 17 H 0.149940 18 H 0.167460 19 H 0.143241 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431250 2 C -0.209407 3 C 0.216281 4 C -0.296905 7 C 0.068373 8 C -0.103637 9 C 0.087342 10 C -0.059135 14 S 1.178970 15 O -0.680735 16 O -0.632398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3695 Y= -0.1945 Z= -0.7875 Tot= 4.4441 N-N= 3.270031263582D+02 E-N=-5.835132290175D+02 KE=-3.370465507079D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 164.908 -0.421 106.305 -2.478 -1.442 35.587 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 -0.012484826 -0.007754715 0.001426260 2 6 -0.041897925 0.007770449 -0.010580731 3 6 -0.037583282 -0.002866045 -0.000011296 4 6 -0.016730771 -0.004923976 0.005826012 5 1 0.000481873 0.000314909 -0.000201371 6 1 -0.015307181 -0.012107014 -0.010752176 7 6 0.006487444 0.002473575 -0.004775510 8 6 0.009266970 -0.001460556 -0.003458317 9 6 -0.005374737 -0.005948797 0.000225733 10 6 -0.002529031 0.007659928 0.001931480 11 1 -0.000334424 -0.000050476 -0.000078483 12 1 0.000399706 -0.000233083 0.000087400 13 1 -0.000217603 0.000066426 0.000283827 14 16 0.070051665 0.039855884 0.025760829 15 8 0.053181851 -0.029620806 0.034383619 16 8 0.017959011 -0.008331601 -0.011049051 17 1 -0.006263150 0.013313487 -0.001657832 18 1 -0.007224189 0.009547643 -0.013633060 19 1 -0.011881402 -0.007705230 -0.013727331 ------------------------------------------------------------------- Cartesian Forces: Max 0.070051665 RMS 0.017871275 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.230712298 RMS 0.049389213 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.46370 -0.03913 -0.00497 -0.00260 0.00864 Eigenvalues --- 0.01230 0.01287 0.01772 0.01942 0.02130 Eigenvalues --- 0.02744 0.03038 0.03109 0.03304 0.04068 Eigenvalues --- 0.04819 0.04910 0.06802 0.09256 0.09465 Eigenvalues --- 0.10611 0.10921 0.11104 0.11199 0.12381 Eigenvalues --- 0.13726 0.14160 0.15017 0.15786 0.16003 Eigenvalues --- 0.16253 0.23739 0.23893 0.24397 0.24932 Eigenvalues --- 0.25270 0.26267 0.26465 0.26884 0.27615 Eigenvalues --- 0.28150 0.34105 0.35090 0.42997 0.45427 Eigenvalues --- 0.47079 0.52490 0.52771 0.53576 0.68414 Eigenvalues --- 0.88695 Eigenvectors required to have negative eigenvalues: A29 A2 R3 R18 A4 1 -0.46696 -0.46367 -0.38152 0.25985 0.21355 R7 A7 D7 A6 A1 1 0.20472 -0.19955 -0.17260 0.15301 0.14803 RFO step: Lambda0=1.941069662D-01 Lambda=-1.74361210D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.290 Iteration 1 RMS(Cart)= 0.05753859 RMS(Int)= 0.00232048 Iteration 2 RMS(Cart)= 0.00501471 RMS(Int)= 0.00069787 Iteration 3 RMS(Cart)= 0.00000602 RMS(Int)= 0.00069784 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83860 -0.09392 0.00000 -0.05025 -0.05025 2.78835 R2 2.09674 -0.01091 0.00000 -0.00357 -0.00357 2.09318 R3 3.77945 -0.14419 0.00000 0.14235 0.14235 3.92181 R4 2.09235 -0.00851 0.00000 -0.01609 -0.01609 2.07626 R5 2.66047 -0.02015 0.00000 0.00726 0.00734 2.66780 R6 2.64940 -0.00643 0.00000 0.02315 0.02320 2.67260 R7 2.80726 0.01846 0.00000 -0.05312 -0.05312 2.75414 R8 2.65802 0.00201 0.00000 0.02480 0.02483 2.68285 R9 2.09010 -0.01133 0.00000 -0.01432 -0.01432 2.07578 R10 2.10498 -0.01328 0.00000 -0.02214 -0.02214 2.08284 R11 2.05875 0.00036 0.00000 0.00093 0.00093 2.05968 R12 2.63664 -0.00073 0.00000 -0.01957 -0.01960 2.61704 R13 2.63583 0.00773 0.00000 -0.01915 -0.01920 2.61662 R14 2.05684 0.00009 0.00000 0.00012 0.00012 2.05697 R15 2.64501 0.02105 0.00000 0.01877 0.01869 2.66370 R16 2.05828 0.00044 0.00000 0.00057 0.00057 2.05885 R17 2.05683 -0.00019 0.00000 -0.00076 -0.00076 2.05606 R18 3.17569 -0.06278 0.00000 -0.18091 -0.18091 2.99478 R19 2.76883 -0.02042 0.00000 -0.01935 -0.01935 2.74948 A1 1.97396 0.08712 0.00000 -0.00665 -0.01009 1.96388 A2 2.10403 -0.23071 0.00000 -0.06529 -0.06610 2.03793 A3 1.96212 0.03006 0.00000 0.05824 0.05769 2.01981 A4 1.79183 0.07966 0.00000 -0.02733 -0.02973 1.76211 A5 1.90700 -0.01097 0.00000 0.04990 0.04847 1.95547 A6 1.69802 0.04581 0.00000 -0.00530 -0.00398 1.69404 A7 2.09182 -0.14683 0.00000 0.01684 0.01635 2.10816 A8 2.09636 0.10601 0.00000 -0.01182 -0.01223 2.08413 A9 2.09447 0.04068 0.00000 -0.00652 -0.00669 2.08778 A10 2.11592 -0.04210 0.00000 0.00738 0.00717 2.12308 A11 2.08073 -0.01051 0.00000 -0.00761 -0.00757 2.07316 A12 2.08600 0.05284 0.00000 0.00113 0.00092 2.08693 A13 1.95580 0.01040 0.00000 0.03148 0.03026 1.98606 A14 1.90924 0.01288 0.00000 0.05571 0.05447 1.96371 A15 1.82965 0.00248 0.00000 0.01296 0.01078 1.84043 A16 2.09227 0.01442 0.00000 -0.00678 -0.00682 2.08545 A17 2.09982 -0.02789 0.00000 0.00798 0.00804 2.10786 A18 2.09110 0.01347 0.00000 -0.00119 -0.00124 2.08986 A19 2.10145 -0.01196 0.00000 0.00692 0.00695 2.10840 A20 2.09203 0.00563 0.00000 -0.00983 -0.00984 2.08219 A21 2.08966 0.00635 0.00000 0.00292 0.00290 2.09256 A22 2.09746 0.00911 0.00000 0.00062 0.00054 2.09800 A23 2.09300 -0.00450 0.00000 0.00392 0.00396 2.09696 A24 2.09272 -0.00460 0.00000 -0.00453 -0.00449 2.08823 A25 2.09211 0.00065 0.00000 -0.00122 -0.00127 2.09083 A26 2.09594 -0.00050 0.00000 0.00423 0.00425 2.10020 A27 2.09512 -0.00015 0.00000 -0.00302 -0.00299 2.09213 A28 1.90884 0.01740 0.00000 0.06636 0.06636 1.97520 A29 2.09287 -0.22005 0.00000 0.08386 0.08386 2.17672 D1 -2.77216 0.04126 0.00000 0.11138 0.11139 -2.66077 D2 0.33446 0.03720 0.00000 0.06157 0.06145 0.39591 D3 -0.64447 0.03984 0.00000 0.00853 0.00975 -0.63472 D4 2.46215 0.03578 0.00000 -0.04127 -0.04019 2.42196 D5 1.34103 -0.03691 0.00000 0.00306 0.00203 1.34307 D6 -1.83553 -0.04096 0.00000 -0.04675 -0.04791 -1.88344 D7 0.90718 -0.05300 0.00000 0.03091 0.03003 0.93721 D8 3.12096 -0.02847 0.00000 -0.05015 -0.04885 3.07211 D9 -1.21282 -0.00849 0.00000 -0.00552 -0.00595 -1.21877 D10 -0.09418 0.01200 0.00000 -0.00401 -0.00430 -0.09848 D11 3.08272 0.00322 0.00000 -0.03364 -0.03398 3.04873 D12 3.08235 0.01472 0.00000 0.04586 0.04586 3.12820 D13 -0.02394 0.00595 0.00000 0.01622 0.01617 -0.00777 D14 0.03993 0.00375 0.00000 0.03645 0.03605 0.07598 D15 -3.10063 0.00096 0.00000 0.02897 0.02849 -3.07214 D16 -3.13669 -0.00409 0.00000 -0.01296 -0.01283 3.13366 D17 0.00593 -0.00688 0.00000 -0.02044 -0.02039 -0.01446 D18 2.77827 -0.01094 0.00000 -0.01010 -0.01103 2.76724 D19 -1.48361 0.00621 0.00000 0.05887 0.05960 -1.42401 D20 -0.39874 -0.00341 0.00000 0.01945 0.01872 -0.38002 D21 1.62257 0.01374 0.00000 0.08842 0.08935 1.71192 D22 0.02271 -0.00171 0.00000 -0.00174 -0.00189 0.02082 D23 -3.12876 0.00025 0.00000 -0.00055 -0.00061 -3.12938 D24 -3.08419 -0.00841 0.00000 -0.03099 -0.03108 -3.11527 D25 0.04752 -0.00645 0.00000 -0.02980 -0.02981 0.01772 D26 0.01362 0.00304 0.00000 0.01027 0.01020 0.02381 D27 -3.13343 0.00250 0.00000 0.00855 0.00857 -3.12486 D28 -3.12695 0.00025 0.00000 0.00280 0.00263 -3.12432 D29 0.00919 -0.00029 0.00000 0.00108 0.00100 0.01019 D30 -0.00336 -0.00257 0.00000 -0.00846 -0.00840 -0.01176 D31 3.13598 0.00012 0.00000 -0.00403 -0.00396 3.13202 D32 -3.13509 -0.00452 0.00000 -0.00958 -0.00961 3.13848 D33 0.00425 -0.00184 0.00000 -0.00514 -0.00517 -0.00092 D34 -0.01493 0.00168 0.00000 0.00417 0.00423 -0.01070 D35 3.13211 0.00222 0.00000 0.00587 0.00583 3.13794 D36 3.12891 -0.00100 0.00000 -0.00027 -0.00020 3.12872 D37 -0.00723 -0.00046 0.00000 0.00143 0.00140 -0.00583 D38 1.64399 -0.01984 0.00000 -0.00811 -0.00811 1.63588 Item Value Threshold Converged? Maximum Force 0.230712 0.000450 NO RMS Force 0.049389 0.000300 NO Maximum Displacement 0.251248 0.001800 NO RMS Displacement 0.057602 0.001200 NO Predicted change in Energy=-1.335060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247854 1.316925 0.075740 2 6 0 0.914778 0.420261 -0.070807 3 6 0 0.742782 -0.978592 -0.152285 4 6 0 -0.563531 -1.599981 0.025256 5 1 0 2.333871 2.057435 -0.178009 6 1 0 -0.062476 2.324351 -0.345738 7 6 0 2.204755 0.976622 -0.233927 8 6 0 1.877298 -1.793124 -0.407170 9 6 0 3.135331 -1.232334 -0.549104 10 6 0 3.303989 0.163989 -0.455727 11 1 0 1.752428 -2.871769 -0.483095 12 1 0 4.000029 -1.868331 -0.735661 13 1 0 4.295495 0.598532 -0.564729 14 16 0 -2.691379 -0.631961 -0.816319 15 8 0 -1.977404 0.777741 -0.936651 16 8 0 -3.747020 -0.655449 0.184673 17 1 0 -0.640621 -2.603213 -0.415407 18 1 0 -0.830802 -1.724467 1.087277 19 1 0 -0.689153 1.365282 1.080768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475531 0.000000 3 C 2.510528 1.411740 0.000000 4 C 2.934372 2.505195 1.457428 0.000000 5 H 2.697786 2.169253 3.427782 4.670433 0.000000 6 H 1.107663 2.157816 3.405187 3.973547 2.416993 7 C 2.495393 1.414280 2.442722 3.790707 1.089934 8 C 3.797614 2.436936 1.419702 2.486351 3.884299 9 C 4.281949 2.809039 2.438471 3.761201 3.406264 10 C 3.771910 2.433551 2.820878 4.277925 2.145552 11 H 4.675316 3.421856 2.170930 2.690637 4.972746 12 H 5.371101 3.898520 3.426605 4.634337 4.301011 13 H 4.644169 3.421256 3.908862 5.365787 2.475059 14 S 3.250344 3.829794 3.514904 2.484562 5.735279 15 O 2.075331 3.040097 3.331568 2.928799 4.560729 16 O 4.018245 4.791114 4.514009 3.324478 6.668472 17 H 3.970261 3.417515 2.149984 1.098454 5.534041 18 H 3.257775 2.998010 2.137524 1.102189 5.091060 19 H 1.098710 2.189014 3.010748 3.150027 3.346979 6 7 8 9 10 6 H 0.000000 7 C 2.639927 0.000000 8 C 4.551934 2.794411 0.000000 9 C 4.787206 2.417601 1.384658 0.000000 10 C 4.001544 1.384877 2.422415 1.409569 0.000000 11 H 5.505671 3.882885 1.088500 2.145816 3.409387 12 H 5.851032 3.401250 2.149314 1.089494 2.166370 13 H 4.692368 2.150250 3.404779 2.167556 1.088023 14 S 3.984013 5.186409 4.731650 5.863651 6.058713 15 O 2.531428 4.245448 4.663520 5.507327 5.338641 16 O 4.768271 6.185669 5.768668 6.945357 7.127294 17 H 4.961854 4.576496 2.645039 4.019329 4.818608 18 H 4.363117 4.272712 3.093847 4.318582 4.800378 19 H 1.829606 3.202215 4.333146 4.902119 4.443997 11 12 13 14 15 11 H 0.000000 12 H 2.474346 0.000000 13 H 4.303120 2.490368 0.000000 14 S 4.987504 6.805149 7.098860 0.000000 15 O 5.237965 6.540015 6.286470 1.584771 0.000000 16 O 5.966733 7.895243 8.174113 1.454962 2.538295 17 H 2.409022 4.709379 5.885467 2.872659 3.672810 18 H 3.233488 5.165339 5.865524 2.877324 3.416435 19 H 5.134158 5.978636 5.304930 3.405411 2.464705 16 17 18 19 16 O 0.000000 17 H 3.715318 0.000000 18 H 3.234474 1.751121 0.000000 19 H 3.773180 4.241444 3.093001 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 -0.114834 1.644452 0.395584 2 6 0 1.040982 0.738598 0.251664 3 6 0 0.859892 -0.660256 0.193142 4 6 0 -0.448329 -1.270906 0.392542 5 1 0 2.468696 2.365277 0.106046 6 1 0 0.072479 2.644218 -0.042934 7 6 0 2.332621 1.284547 0.067829 8 6 0 1.987043 -1.485462 -0.060082 9 6 0 3.246970 -0.934568 -0.222498 10 6 0 3.424821 0.461957 -0.152010 11 1 0 1.855034 -2.564353 -0.118377 12 1 0 4.106037 -1.578581 -0.407560 13 1 0 4.417802 0.888745 -0.277042 14 16 0 -2.578362 -0.302818 -0.443409 15 8 0 -1.857201 1.100518 -0.591984 16 8 0 -3.624465 -0.304679 0.567818 17 1 0 -0.535615 -2.280221 -0.032035 18 1 0 -0.706128 -1.377630 1.458830 19 1 0 -0.546168 1.710743 1.403910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4443611 0.5285267 0.4559708 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 327.0453706170 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003878 0.000308 0.002532 Ang= 0.53 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) = 0.731099362309E-01 A.U. after 19 cycles NFock= 18 Conv=0.53D-08 -V/T= 1.0022 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 0.013308851 -0.005121269 0.003039652 2 6 -0.039257402 0.009776797 -0.006806801 3 6 -0.035682778 -0.004454845 0.003071825 4 6 -0.007142071 -0.010688410 0.005774244 5 1 -0.000074466 0.000270559 0.000088034 6 1 -0.015284396 -0.009447673 -0.005950318 7 6 0.008363139 0.002063902 -0.007091449 8 6 0.010672404 -0.000845043 -0.006585243 9 6 -0.006275705 -0.007349871 0.000085903 10 6 -0.002843167 0.008897966 0.002018409 11 1 -0.000749363 -0.000053522 0.000245193 12 1 0.000642528 0.000088184 0.000386352 13 1 0.000083067 -0.000369533 0.000515268 14 16 0.056894095 0.034247218 0.023902795 15 8 0.030750918 -0.020160809 0.021534153 16 8 0.013755965 -0.008405043 -0.007361091 17 1 -0.003989658 0.009774951 -0.001457119 18 1 -0.008245675 0.011819617 -0.011347973 19 1 -0.014926283 -0.010043179 -0.014061833 ------------------------------------------------------------------- Cartesian Forces: Max 0.056894095 RMS 0.014693616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.179759865 RMS 0.037615056 Search for a saddle point. Step number 2 out of a maximum of 96 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 --- -0.50918 -0.03165 -0.00306 -0.00025 0.00849 Eigenvalues --- 0.01230 0.01287 0.01771 0.02052 0.02163 Eigenvalues --- 0.02744 0.03038 0.03109 0.03301 0.04061 Eigenvalues --- 0.04824 0.04908 0.06807 0.09246 0.09560 Eigenvalues --- 0.10686 0.10921 0.11105 0.11226 0.12383 Eigenvalues --- 0.13730 0.14137 0.15003 0.15782 0.16020 Eigenvalues --- 0.16268 0.23741 0.23895 0.24548 0.24969 Eigenvalues --- 0.25290 0.26315 0.26471 0.27546 0.28136 Eigenvalues --- 0.28194 0.34008 0.35198 0.43104 0.45545 Eigenvalues --- 0.47122 0.52485 0.52769 0.53575 0.68405 Eigenvalues --- 0.89018 Eigenvectors required to have negative eigenvalues: A29 A2 R3 R18 R7 1 -0.47333 -0.43520 -0.40262 0.26930 0.20895 A4 A7 D7 A6 A8 1 0.20749 -0.20408 -0.17074 0.15411 0.14895 RFO step: Lambda0=1.098245581D-01 Lambda=-1.32141825D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.321 Iteration 1 RMS(Cart)= 0.07017867 RMS(Int)= 0.00210401 Iteration 2 RMS(Cart)= 0.00497382 RMS(Int)= 0.00061766 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00061764 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78835 -0.07599 0.00000 -0.06185 -0.06185 2.72650 R2 2.09318 -0.00889 0.00000 -0.00899 -0.00899 2.08419 R3 3.92181 -0.10456 0.00000 0.19930 0.19930 4.12111 R4 2.07626 -0.00731 0.00000 -0.01061 -0.01061 2.06565 R5 2.66780 -0.00913 0.00000 0.01730 0.01742 2.68523 R6 2.67260 -0.00212 0.00000 0.02664 0.02672 2.69932 R7 2.75414 0.01186 0.00000 -0.04374 -0.04374 2.71040 R8 2.68285 0.00400 0.00000 0.02670 0.02674 2.70959 R9 2.07578 -0.00806 0.00000 -0.00467 -0.00467 2.07111 R10 2.08284 -0.01027 0.00000 -0.01273 -0.01273 2.07010 R11 2.05968 0.00026 0.00000 0.00122 0.00122 2.06090 R12 2.61704 -0.00216 0.00000 -0.02173 -0.02176 2.59527 R13 2.61662 0.00401 0.00000 -0.02089 -0.02098 2.59565 R14 2.05697 0.00012 0.00000 0.00084 0.00084 2.05780 R15 2.66370 0.01756 0.00000 0.02023 0.02010 2.68380 R16 2.05885 0.00039 0.00000 0.00085 0.00085 2.05970 R17 2.05606 -0.00012 0.00000 -0.00024 -0.00024 2.05582 R18 2.99478 -0.05356 0.00000 -0.13638 -0.13638 2.85841 R19 2.74948 -0.01491 0.00000 -0.01184 -0.01184 2.73764 A1 1.96388 0.06304 0.00000 0.02853 0.02680 1.99068 A2 2.03793 -0.17976 0.00000 -0.08907 -0.08900 1.94893 A3 2.01981 0.02401 0.00000 0.03715 0.03388 2.05369 A4 1.76211 0.05742 0.00000 0.01319 0.01377 1.77588 A5 1.95547 -0.01026 0.00000 0.03200 0.02987 1.98534 A6 1.69404 0.03567 0.00000 -0.03649 -0.03650 1.65754 A7 2.10816 -0.10775 0.00000 0.00950 0.00862 2.11678 A8 2.08413 0.07791 0.00000 -0.00516 -0.00595 2.07818 A9 2.08778 0.02951 0.00000 -0.00934 -0.00968 2.07811 A10 2.12308 -0.02658 0.00000 0.02291 0.02262 2.14571 A11 2.07316 -0.00990 0.00000 -0.01045 -0.01035 2.06281 A12 2.08693 0.03651 0.00000 -0.01230 -0.01258 2.07435 A13 1.98606 0.00706 0.00000 0.01180 0.01130 1.99736 A14 1.96371 0.01250 0.00000 0.04283 0.04233 2.00604 A15 1.84043 0.00256 0.00000 0.00254 0.00171 1.84213 A16 2.08545 0.00998 0.00000 -0.01124 -0.01131 2.07413 A17 2.10786 -0.02023 0.00000 0.01053 0.01063 2.11849 A18 2.08986 0.01023 0.00000 0.00066 0.00058 2.09044 A19 2.10840 -0.00775 0.00000 0.00992 0.00995 2.11835 A20 2.08219 0.00306 0.00000 -0.01138 -0.01140 2.07079 A21 2.09256 0.00469 0.00000 0.00148 0.00146 2.09403 A22 2.09800 0.00750 0.00000 0.00059 0.00045 2.09845 A23 2.09696 -0.00330 0.00000 0.00507 0.00513 2.10209 A24 2.08823 -0.00421 0.00000 -0.00567 -0.00561 2.08262 A25 2.09083 0.00080 0.00000 -0.00147 -0.00156 2.08928 A26 2.10020 -0.00008 0.00000 0.00594 0.00598 2.10618 A27 2.09213 -0.00072 0.00000 -0.00448 -0.00444 2.08769 A28 1.97520 0.01970 0.00000 0.06225 0.06225 2.03746 A29 2.17672 -0.16539 0.00000 0.04167 0.04167 2.21839 D1 -2.66077 0.03440 0.00000 0.05262 0.05372 -2.60705 D2 0.39591 0.03143 0.00000 -0.01601 -0.01513 0.38078 D3 -0.63472 0.03132 0.00000 0.02881 0.02897 -0.60575 D4 2.42196 0.02836 0.00000 -0.03982 -0.03989 2.38207 D5 1.34307 -0.03599 0.00000 -0.05819 -0.05911 1.28396 D6 -1.88344 -0.03895 0.00000 -0.12682 -0.12797 -2.01140 D7 0.93721 -0.04082 0.00000 -0.00435 -0.00291 0.93430 D8 3.07211 -0.01946 0.00000 -0.00812 -0.00763 3.06447 D9 -1.21877 -0.00782 0.00000 0.01841 0.01649 -1.20228 D10 -0.09848 0.01041 0.00000 -0.01144 -0.01143 -0.10991 D11 3.04873 0.00419 0.00000 -0.04431 -0.04460 3.00413 D12 3.12820 0.01106 0.00000 0.05712 0.05724 -3.09774 D13 -0.00777 0.00485 0.00000 0.02425 0.02407 0.01630 D14 0.07598 0.00556 0.00000 0.04821 0.04785 0.12383 D15 -3.07214 0.00340 0.00000 0.03759 0.03721 -3.03493 D16 3.13366 -0.00418 0.00000 -0.01868 -0.01856 3.11511 D17 -0.01446 -0.00634 0.00000 -0.02930 -0.02920 -0.04366 D18 2.76724 -0.00818 0.00000 0.01878 0.01835 2.78559 D19 -1.42401 0.00967 0.00000 0.06271 0.06288 -1.36113 D20 -0.38002 -0.00207 0.00000 0.05191 0.05174 -0.32828 D21 1.71192 0.01579 0.00000 0.09584 0.09627 1.80819 D22 0.02082 -0.00051 0.00000 -0.00493 -0.00513 0.01569 D23 -3.12938 0.00033 0.00000 -0.00308 -0.00323 -3.13261 D24 -3.11527 -0.00639 0.00000 -0.03722 -0.03703 3.13088 D25 0.01772 -0.00555 0.00000 -0.03537 -0.03513 -0.01741 D26 0.02381 0.00318 0.00000 0.01449 0.01442 0.03823 D27 -3.12486 0.00239 0.00000 0.01214 0.01216 -3.11270 D28 -3.12432 0.00101 0.00000 0.00380 0.00363 -3.12069 D29 0.01019 0.00022 0.00000 0.00145 0.00138 0.01157 D30 -0.01176 -0.00265 0.00000 -0.01008 -0.00996 -0.02172 D31 3.13202 -0.00059 0.00000 -0.00475 -0.00466 3.12736 D32 3.13848 -0.00349 0.00000 -0.01188 -0.01182 3.12666 D33 -0.00092 -0.00143 0.00000 -0.00655 -0.00652 -0.00744 D34 -0.01070 0.00106 0.00000 0.00530 0.00535 -0.00534 D35 3.13794 0.00184 0.00000 0.00759 0.00754 -3.13770 D36 3.12872 -0.00099 0.00000 0.00001 0.00012 3.12884 D37 -0.00583 -0.00020 0.00000 0.00230 0.00231 -0.00352 D38 1.63588 -0.01607 0.00000 -0.00520 -0.00520 1.63068 Item Value Threshold Converged? Maximum Force 0.179760 0.000450 NO RMS Force 0.037615 0.000300 NO Maximum Displacement 0.266108 0.001800 NO RMS Displacement 0.072557 0.001200 NO Predicted change in Energy=-1.462005D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192953 1.361940 0.143898 2 6 0 0.918855 0.453037 0.004435 3 6 0 0.717009 -0.950092 -0.093628 4 6 0 -0.567822 -1.566451 0.069081 5 1 0 2.370264 2.063651 -0.174192 6 1 0 -0.020814 2.354950 -0.304098 7 6 0 2.224774 0.984049 -0.225760 8 6 0 1.847077 -1.777085 -0.401791 9 6 0 3.098568 -1.240065 -0.580778 10 6 0 3.294269 0.163573 -0.488658 11 1 0 1.699168 -2.852556 -0.487118 12 1 0 3.949537 -1.884343 -0.801540 13 1 0 4.289112 0.578488 -0.635786 14 16 0 -2.607494 -0.681915 -0.864306 15 8 0 -1.940579 0.672116 -0.963269 16 8 0 -3.716289 -0.796268 0.061015 17 1 0 -0.648228 -2.569001 -0.366365 18 1 0 -0.902556 -1.669466 1.107038 19 1 0 -0.701381 1.397353 1.110908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442800 0.000000 3 C 2.495985 1.420960 0.000000 4 C 2.953236 2.508529 1.434282 0.000000 5 H 2.676501 2.175448 3.438370 4.676449 0.000000 6 H 1.102905 2.143698 3.392930 3.976917 2.412257 7 C 2.474843 1.428421 2.455954 3.793491 1.090581 8 C 3.783249 2.449501 1.433853 2.469377 3.882883 9 C 4.257898 2.821386 2.448106 3.737815 3.407386 10 C 3.741246 2.443260 2.835236 4.268466 2.136112 11 H 4.662647 3.431830 2.176887 2.665082 4.971658 12 H 5.347189 3.911263 3.438489 4.611461 4.298177 13 H 4.616341 3.432820 3.923061 5.356063 2.469970 14 S 3.320215 3.804992 3.423184 2.411199 5.726471 15 O 2.180797 3.026683 3.232740 2.821594 4.598085 16 O 4.132630 4.800887 4.438661 3.241310 6.729085 17 H 3.989980 3.424318 2.135211 1.095985 5.532602 18 H 3.258926 3.006374 2.140582 1.095451 5.127286 19 H 1.093097 2.177425 2.995536 3.144420 3.395650 6 7 8 9 10 6 H 0.000000 7 C 2.632141 0.000000 8 C 4.535666 2.792401 0.000000 9 C 4.767728 2.415831 1.373557 0.000000 10 C 3.978186 1.373360 2.422408 1.420206 0.000000 11 H 5.487253 3.881251 1.088942 2.137106 3.411947 12 H 5.829471 3.396175 2.142813 1.089944 2.172839 13 H 4.673466 2.143383 3.401031 2.174294 1.087894 14 S 4.028311 5.151115 4.610479 5.740302 5.973840 15 O 2.636652 4.241625 4.545347 5.403309 5.280862 16 O 4.870320 6.208703 5.668088 6.859383 7.097278 17 H 4.964153 4.571440 2.618192 3.981271 4.798457 18 H 4.354847 4.312503 3.138252 4.363725 4.849702 19 H 1.839132 3.243437 4.342804 4.925179 4.477281 11 12 13 14 15 11 H 0.000000 12 H 2.469911 0.000000 13 H 4.301392 2.491651 0.000000 14 S 4.837488 6.666666 7.014557 0.000000 15 O 5.088987 6.423014 6.238995 1.512603 0.000000 16 O 5.818585 7.790558 8.152418 1.448697 2.521598 17 H 2.367541 4.668788 5.861450 2.765459 3.539958 18 H 3.272613 5.218395 5.919809 2.787162 3.293428 19 H 5.135956 6.004834 5.350373 3.443558 2.522656 16 17 18 19 16 O 0.000000 17 H 3.569066 0.000000 18 H 3.126297 1.744925 0.000000 19 H 3.873489 4.232862 3.073413 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 -0.028364 1.719816 0.439007 2 6 0 1.051242 0.771268 0.311027 3 6 0 0.803241 -0.627133 0.265214 4 6 0 -0.497107 -1.195792 0.472303 5 1 0 2.549223 2.327168 0.050637 6 1 0 0.166516 2.690945 -0.046102 7 6 0 2.368670 1.251698 0.039076 8 6 0 1.900458 -1.500186 -0.034500 9 6 0 3.164666 -1.010256 -0.254508 10 6 0 3.406428 0.388650 -0.214541 11 1 0 1.716973 -2.572598 -0.079893 12 1 0 3.990433 -1.688810 -0.468172 13 1 0 4.410908 0.765981 -0.393859 14 16 0 -2.525249 -0.278091 -0.454165 15 8 0 -1.817823 1.049549 -0.611922 16 8 0 -3.619193 -0.325056 0.494415 17 1 0 -0.617528 -2.209445 0.073317 18 1 0 -0.815004 -1.252599 1.519073 19 1 0 -0.516813 1.804482 1.413230 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255272 0.5400987 0.4657684 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 328.2403993133 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.008635 0.000798 0.007514 Ang= 1.31 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) = 0.594530105872E-01 A.U. after 18 cycles NFock= 17 Conv=0.59D-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 0.029151633 -0.004682125 0.011161175 2 6 -0.035307917 0.011396234 -0.007559058 3 6 -0.031456037 -0.005783331 0.005158691 4 6 0.002450716 -0.015510901 0.007035520 5 1 -0.000563104 0.000311154 0.000360652 6 1 -0.012824880 -0.006986433 -0.003246306 7 6 0.009013869 0.002310836 -0.008291765 8 6 0.009559606 -0.000858936 -0.008961034 9 6 -0.005570943 -0.007893818 -0.000169706 10 6 -0.002168693 0.009148761 0.001794756 11 1 -0.000942877 -0.000166284 0.000596448 12 1 0.000818458 0.000338218 0.000630981 13 1 0.000406697 -0.000685650 0.000581999 14 16 0.037926437 0.023146998 0.020365191 15 8 0.018077548 -0.006078541 0.010437672 16 8 0.010240017 -0.007452721 -0.004548029 17 1 -0.002327645 0.005995257 -0.001046660 18 1 -0.009463656 0.013694913 -0.009106658 19 1 -0.017019230 -0.010243631 -0.015193870 ------------------------------------------------------------------- Cartesian Forces: Max 0.037926437 RMS 0.012273799 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 0.127902336 RMS 0.026379680 Search for a saddle point. Step number 3 out of a maximum of 96 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 --- -0.53020 -0.01912 -0.00892 0.00117 0.00832 Eigenvalues --- 0.01230 0.01288 0.01768 0.02100 0.02438 Eigenvalues --- 0.02744 0.03039 0.03104 0.03398 0.04064 Eigenvalues --- 0.04861 0.04916 0.06787 0.09213 0.09703 Eigenvalues --- 0.10877 0.10928 0.11105 0.11366 0.12438 Eigenvalues --- 0.13745 0.14085 0.14970 0.15739 0.15915 Eigenvalues --- 0.16227 0.23724 0.23891 0.24632 0.24993 Eigenvalues --- 0.25311 0.26328 0.26471 0.27570 0.28149 Eigenvalues --- 0.30053 0.33950 0.35502 0.43266 0.45770 Eigenvalues --- 0.47212 0.52473 0.52760 0.53572 0.68389 Eigenvalues --- 0.89731 Eigenvectors required to have negative eigenvalues: A29 R3 A2 R18 R7 1 0.46785 0.42696 0.41789 -0.26796 -0.21065 A4 A7 D7 A6 A8 1 -0.20761 0.20492 0.15821 -0.15169 -0.14973 RFO step: Lambda0=5.274120730D-02 Lambda=-8.73063300D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.08093276 RMS(Int)= 0.00413513 Iteration 2 RMS(Cart)= 0.00435369 RMS(Int)= 0.00085409 Iteration 3 RMS(Cart)= 0.00001859 RMS(Int)= 0.00085406 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00085406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72650 -0.05643 0.00000 -0.06147 -0.06147 2.66503 R2 2.08419 -0.00697 0.00000 -0.01217 -0.01217 2.07202 R3 4.12111 -0.06946 0.00000 0.23330 0.23330 4.35441 R4 2.06565 -0.00586 0.00000 -0.00867 -0.00867 2.05699 R5 2.68523 0.00138 0.00000 0.02387 0.02392 2.70915 R6 2.69932 0.00185 0.00000 0.02878 0.02881 2.72813 R7 2.71040 0.00622 0.00000 -0.03874 -0.03874 2.67167 R8 2.70959 0.00526 0.00000 0.02533 0.02535 2.73494 R9 2.07111 -0.00490 0.00000 0.00166 0.00166 2.07277 R10 2.07010 -0.00702 0.00000 -0.00515 -0.00515 2.06495 R11 2.06090 0.00025 0.00000 0.00106 0.00106 2.06196 R12 2.59527 -0.00212 0.00000 -0.01965 -0.01967 2.57561 R13 2.59565 0.00219 0.00000 -0.01821 -0.01824 2.57740 R14 2.05780 0.00025 0.00000 0.00146 0.00146 2.05926 R15 2.68380 0.01432 0.00000 0.02064 0.02059 2.70439 R16 2.05970 0.00031 0.00000 0.00076 0.00076 2.06045 R17 2.05582 0.00003 0.00000 0.00038 0.00038 2.05620 R18 2.85841 -0.03425 0.00000 -0.04960 -0.04960 2.80880 R19 2.73764 -0.01015 0.00000 -0.00589 -0.00589 2.73175 A1 1.99068 0.04431 0.00000 0.04297 0.04152 2.03220 A2 1.94893 -0.12790 0.00000 -0.08919 -0.08916 1.85977 A3 2.05369 0.01410 0.00000 0.01982 0.01458 2.06826 A4 1.77588 0.04038 0.00000 0.03160 0.03299 1.80887 A5 1.98534 -0.00862 0.00000 0.02923 0.02705 2.01239 A6 1.65754 0.02141 0.00000 -0.06652 -0.06776 1.58978 A7 2.11678 -0.06966 0.00000 0.01742 0.01720 2.13398 A8 2.07818 0.05028 0.00000 -0.01243 -0.01256 2.06562 A9 2.07811 0.01896 0.00000 -0.00887 -0.00889 2.06922 A10 2.14571 -0.01347 0.00000 0.02590 0.02582 2.17153 A11 2.06281 -0.00845 0.00000 -0.01117 -0.01111 2.05170 A12 2.07435 0.02183 0.00000 -0.01506 -0.01513 2.05921 A13 1.99736 0.00485 0.00000 0.00700 0.00653 2.00389 A14 2.00604 0.01193 0.00000 0.03868 0.03822 2.04426 A15 1.84213 0.00267 0.00000 0.00667 0.00594 1.84808 A16 2.07413 0.00591 0.00000 -0.01298 -0.01299 2.06114 A17 2.11849 -0.01323 0.00000 0.00911 0.00911 2.12760 A18 2.09044 0.00730 0.00000 0.00376 0.00374 2.09418 A19 2.11835 -0.00423 0.00000 0.01019 0.01019 2.12854 A20 2.07079 0.00105 0.00000 -0.01193 -0.01194 2.05885 A21 2.09403 0.00317 0.00000 0.00173 0.00172 2.09575 A22 2.09845 0.00579 0.00000 0.00108 0.00101 2.09946 A23 2.10209 -0.00213 0.00000 0.00589 0.00592 2.10801 A24 2.08262 -0.00366 0.00000 -0.00697 -0.00693 2.07569 A25 2.08928 0.00099 0.00000 -0.00079 -0.00085 2.08843 A26 2.10618 0.00023 0.00000 0.00729 0.00732 2.11350 A27 2.08769 -0.00122 0.00000 -0.00650 -0.00647 2.08122 A28 2.03746 0.01970 0.00000 0.05244 0.05244 2.08990 A29 2.21839 -0.11833 0.00000 -0.02495 -0.02495 2.19345 D1 -2.60705 0.02533 0.00000 0.00528 0.00651 -2.60054 D2 0.38078 0.02406 0.00000 -0.02486 -0.02375 0.35703 D3 -0.60575 0.01888 0.00000 0.01290 0.01231 -0.59345 D4 2.38207 0.01761 0.00000 -0.01724 -0.01795 2.36412 D5 1.28396 -0.03289 0.00000 -0.12111 -0.12157 1.16238 D6 -2.01140 -0.03416 0.00000 -0.15126 -0.15183 -2.16324 D7 0.93430 -0.02716 0.00000 -0.02850 -0.02557 0.90873 D8 3.06447 -0.01371 0.00000 -0.00278 -0.00248 3.06200 D9 -1.20228 -0.00895 0.00000 0.01571 0.01247 -1.18980 D10 -0.10991 0.00811 0.00000 -0.00646 -0.00653 -0.11643 D11 3.00413 0.00460 0.00000 -0.02107 -0.02132 2.98282 D12 -3.09774 0.00667 0.00000 0.02399 0.02410 -3.07364 D13 0.01630 0.00317 0.00000 0.00938 0.00931 0.02561 D14 0.12383 0.00581 0.00000 0.02120 0.02093 0.14476 D15 -3.03493 0.00445 0.00000 0.01356 0.01329 -3.02164 D16 3.11511 -0.00343 0.00000 -0.00591 -0.00583 3.10927 D17 -0.04366 -0.00479 0.00000 -0.01355 -0.01347 -0.05713 D18 2.78559 -0.00480 0.00000 0.04260 0.04228 2.82786 D19 -1.36113 0.01291 0.00000 0.08994 0.09012 -1.27101 D20 -0.32828 -0.00082 0.00000 0.05724 0.05706 -0.27122 D21 1.80819 0.01689 0.00000 0.10458 0.10490 1.91309 D22 0.01569 0.00041 0.00000 -0.00021 -0.00033 0.01536 D23 -3.13261 0.00015 0.00000 -0.00375 -0.00381 -3.13642 D24 3.13088 -0.00349 0.00000 -0.01355 -0.01348 3.11741 D25 -0.01741 -0.00375 0.00000 -0.01708 -0.01696 -0.03437 D26 0.03823 0.00271 0.00000 0.00787 0.00781 0.04604 D27 -3.11270 0.00193 0.00000 0.00853 0.00854 -3.10415 D28 -3.12069 0.00132 0.00000 0.00000 -0.00013 -3.12082 D29 0.01157 0.00054 0.00000 0.00066 0.00060 0.01217 D30 -0.02172 -0.00223 0.00000 -0.00587 -0.00580 -0.02753 D31 3.12736 -0.00110 0.00000 -0.00622 -0.00619 3.12118 D32 3.12666 -0.00195 0.00000 -0.00224 -0.00220 3.12446 D33 -0.00744 -0.00083 0.00000 -0.00259 -0.00258 -0.01002 D34 -0.00534 0.00041 0.00000 0.00200 0.00203 -0.00331 D35 -3.13770 0.00117 0.00000 0.00127 0.00124 -3.13647 D36 3.12884 -0.00069 0.00000 0.00240 0.00246 3.13130 D37 -0.00352 0.00007 0.00000 0.00167 0.00166 -0.00185 D38 1.63068 -0.01251 0.00000 -0.00284 -0.00284 1.62784 Item Value Threshold Converged? Maximum Force 0.127902 0.000450 NO RMS Force 0.026380 0.000300 NO Maximum Displacement 0.380966 0.001800 NO RMS Displacement 0.082209 0.001200 NO Predicted change in Energy=-1.732902D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133380 1.425684 0.194497 2 6 0 0.915256 0.493996 0.048954 3 6 0 0.677056 -0.915361 -0.061685 4 6 0 -0.587804 -1.526881 0.096293 5 1 0 2.408573 2.069777 -0.163984 6 1 0 0.033940 2.420147 -0.235949 7 6 0 2.242997 0.992745 -0.220351 8 6 0 1.800785 -1.759108 -0.407971 9 6 0 3.050701 -1.250914 -0.607175 10 6 0 3.280954 0.158181 -0.509811 11 1 0 1.626164 -2.830910 -0.498691 12 1 0 3.887643 -1.906623 -0.848892 13 1 0 4.283908 0.545711 -0.676709 14 16 0 -2.487349 -0.763023 -0.892708 15 8 0 -1.914833 0.603299 -1.013687 16 8 0 -3.600217 -0.997867 -0.000475 17 1 0 -0.663187 -2.541243 -0.314190 18 1 0 -0.990455 -1.583935 1.110524 19 1 0 -0.720234 1.408241 1.111097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410271 0.000000 3 C 2.490567 1.433620 0.000000 4 C 2.988943 2.519002 1.413784 0.000000 5 H 2.646675 2.181382 3.452486 4.688493 0.000000 6 H 1.096466 2.137275 3.401408 4.009486 2.401420 7 C 2.450858 1.443667 2.473502 3.802922 1.091142 8 C 3.774502 2.463620 1.447270 2.452258 3.884495 9 C 4.236181 2.834668 2.458525 3.716147 3.411120 10 C 3.709487 2.453879 2.851945 4.263108 2.129518 11 H 4.657800 3.443879 2.181997 2.637452 4.974025 12 H 5.325557 3.924817 3.451111 4.589903 4.297500 13 H 4.587569 3.446314 3.939843 5.350397 2.470334 14 S 3.393172 3.747605 3.275250 2.273735 5.703143 15 O 2.304256 3.024988 3.151273 2.744217 4.643747 16 O 4.234450 4.755795 4.278506 3.060040 6.748535 17 H 4.034348 3.440353 2.122146 1.096864 5.542543 18 H 3.260596 3.012716 2.145148 1.092725 5.150473 19 H 1.088511 2.153792 2.954144 3.108425 3.442803 6 7 8 9 10 6 H 0.000000 7 C 2.630143 0.000000 8 C 4.540651 2.793466 0.000000 9 C 4.766062 2.415787 1.363904 0.000000 10 C 3.966685 1.362953 2.424308 1.431099 0.000000 11 H 5.493433 3.883078 1.089716 2.130131 3.416594 12 H 5.826462 3.392088 2.138025 1.090346 2.178638 13 H 4.665834 2.138556 3.398575 2.180251 1.088095 14 S 4.113490 5.090281 4.428910 5.566827 5.853935 15 O 2.775523 4.250717 4.444511 5.316003 5.239106 16 O 4.994533 6.176894 5.469585 6.683324 6.996169 17 H 5.010738 4.576438 2.586830 3.942557 4.783452 18 H 4.346844 4.343469 3.182379 4.403673 4.889314 19 H 1.845878 3.275077 4.323796 4.923771 4.494386 11 12 13 14 15 11 H 0.000000 12 H 2.468042 0.000000 13 H 4.300797 2.490104 0.000000 14 S 4.620865 6.476902 6.899954 0.000000 15 O 4.959604 6.324207 6.208161 1.486354 0.000000 16 O 5.560874 7.590369 8.062217 1.445581 2.535912 17 H 2.314968 4.625874 5.842470 2.612339 3.456017 18 H 3.315300 5.266809 5.962256 2.632019 3.186022 19 H 5.105625 6.005199 5.383461 3.442719 2.567042 16 17 18 19 16 O 0.000000 17 H 3.332652 0.000000 18 H 2.896317 1.747385 0.000000 19 H 3.913981 4.199181 3.004354 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 0.073149 1.815624 0.462818 2 6 0 1.054206 0.809615 0.343090 3 6 0 0.721035 -0.584373 0.310562 4 6 0 -0.577025 -1.101040 0.527088 5 1 0 2.642286 2.269090 0.016957 6 1 0 0.294827 2.773806 -0.021932 7 6 0 2.404793 1.204111 0.019886 8 6 0 1.777793 -1.517846 -0.015753 9 6 0 3.053115 -1.105207 -0.267781 10 6 0 3.378012 0.288388 -0.248323 11 1 0 1.530767 -2.578728 -0.047200 12 1 0 3.838784 -1.826835 -0.493239 13 1 0 4.399842 0.598960 -0.456550 14 16 0 -2.446174 -0.262097 -0.458979 15 8 0 -1.788114 1.054988 -0.662673 16 8 0 -3.549535 -0.376795 0.467921 17 1 0 -0.729236 -2.127363 0.171278 18 1 0 -0.957187 -1.080067 1.551336 19 1 0 -0.490581 1.883524 1.391503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3631224 0.5610286 0.4811243 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 329.7017151380 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.009284 0.000886 0.009499 Ang= 1.53 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) = 0.442498676858E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-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 0.025793718 -0.004941930 0.016679398 2 6 -0.022909595 0.007266083 -0.010444118 3 6 -0.018374564 -0.002821309 0.005244556 4 6 0.002937261 -0.018680908 0.008514005 5 1 -0.000755902 0.000330356 0.000406400 6 1 -0.009755562 -0.004174595 -0.001517842 7 6 0.005445644 0.002265500 -0.007544255 8 6 0.004283585 -0.000366994 -0.008486360 9 6 -0.002579855 -0.004676032 -0.000395638 10 6 -0.000358686 0.005213132 0.000959169 11 1 -0.000896887 -0.000190933 0.000636092 12 1 0.000820944 0.000452734 0.000613129 13 1 0.000471075 -0.000814638 0.000444315 14 16 0.024829584 0.020049564 0.012319166 15 8 0.010260111 -0.001770527 0.006278817 16 8 0.007133148 -0.004963833 -0.002105132 17 1 -0.000551830 0.002325434 0.000042477 18 1 -0.008194836 0.013045777 -0.006289309 19 1 -0.017597351 -0.007546883 -0.015354872 ------------------------------------------------------------------- Cartesian Forces: Max 0.025793718 RMS 0.009458436 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 0.077688439 RMS 0.016206829 Search for a saddle point. Step number 4 out of a maximum of 96 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 --- -0.54271 -0.01269 -0.00391 0.00670 0.00887 Eigenvalues --- 0.01230 0.01290 0.01760 0.02109 0.02614 Eigenvalues --- 0.02751 0.03041 0.03096 0.03538 0.04278 Eigenvalues --- 0.04813 0.05021 0.06731 0.09223 0.09627 Eigenvalues --- 0.10893 0.10933 0.11111 0.11331 0.12556 Eigenvalues --- 0.13780 0.14147 0.15019 0.15769 0.16118 Eigenvalues --- 0.16277 0.23712 0.23884 0.24653 0.25025 Eigenvalues --- 0.25304 0.26329 0.26473 0.27571 0.28149 Eigenvalues --- 0.30003 0.34299 0.36243 0.43834 0.46046 Eigenvalues --- 0.47294 0.52470 0.52751 0.53573 0.68385 Eigenvalues --- 0.91229 Eigenvectors required to have negative eigenvalues: A29 R3 A2 R18 R7 1 -0.45593 -0.45495 -0.40213 0.26541 0.21000 A4 A7 A8 A6 D7 1 0.20832 -0.20628 0.15117 0.15018 -0.13998 RFO step: Lambda0=1.828803068D-02 Lambda=-5.22166585D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.08882718 RMS(Int)= 0.01727130 Iteration 2 RMS(Cart)= 0.03333361 RMS(Int)= 0.00117209 Iteration 3 RMS(Cart)= 0.00076143 RMS(Int)= 0.00096084 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00096084 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66503 -0.03077 0.00000 -0.06207 -0.06207 2.60295 R2 2.07202 -0.00468 0.00000 -0.01828 -0.01828 2.05374 R3 4.35441 -0.04604 0.00000 0.06428 0.06428 4.41870 R4 2.05699 -0.00332 0.00000 0.00493 0.00493 2.06191 R5 2.70915 0.00621 0.00000 0.02212 0.02215 2.73130 R6 2.72813 0.00252 0.00000 0.02716 0.02718 2.75531 R7 2.67167 0.00688 0.00000 -0.03344 -0.03344 2.63822 R8 2.73494 0.00350 0.00000 0.01773 0.01774 2.75268 R9 2.07277 -0.00213 0.00000 -0.00105 -0.00105 2.07172 R10 2.06495 -0.00350 0.00000 -0.00228 -0.00228 2.06267 R11 2.06196 0.00023 0.00000 0.00068 0.00068 2.06264 R12 2.57561 -0.00027 0.00000 -0.01312 -0.01313 2.56248 R13 2.57740 0.00239 0.00000 -0.01128 -0.01130 2.56610 R14 2.05926 0.00028 0.00000 0.00137 0.00137 2.06063 R15 2.70439 0.00827 0.00000 0.01925 0.01923 2.72362 R16 2.06045 0.00022 0.00000 0.00090 0.00090 2.06136 R17 2.05620 0.00008 0.00000 0.00044 0.00044 2.05664 R18 2.80880 -0.02535 0.00000 -0.03453 -0.03453 2.77427 R19 2.73175 -0.00598 0.00000 -0.00321 -0.00321 2.72854 A1 2.03220 0.02750 0.00000 0.09590 0.09199 2.12418 A2 1.85977 -0.07563 0.00000 0.02291 0.01979 1.87957 A3 2.06826 0.00647 0.00000 -0.00978 -0.01299 2.05527 A4 1.80887 0.02158 0.00000 0.02974 0.02555 1.83443 A5 2.01239 -0.00676 0.00000 -0.01450 -0.01698 1.99541 A6 1.58978 0.00923 0.00000 -0.18900 -0.19034 1.39945 A7 2.13398 -0.03560 0.00000 0.00029 0.00014 2.13412 A8 2.06562 0.02522 0.00000 0.00153 0.00139 2.06702 A9 2.06922 0.01025 0.00000 -0.00617 -0.00622 2.06300 A10 2.17153 -0.00341 0.00000 -0.00455 -0.00457 2.16696 A11 2.05170 -0.00607 0.00000 -0.00498 -0.00494 2.04676 A12 2.05921 0.00944 0.00000 0.00937 0.00934 2.06855 A13 2.00389 0.00269 0.00000 0.02297 0.02143 2.02532 A14 2.04426 0.00775 0.00000 0.03881 0.03732 2.08158 A15 1.84808 0.00276 0.00000 0.02567 0.02354 1.87161 A16 2.06114 0.00265 0.00000 -0.01452 -0.01454 2.04660 A17 2.12760 -0.00714 0.00000 0.00259 0.00259 2.13019 A18 2.09418 0.00448 0.00000 0.01172 0.01170 2.10587 A19 2.12854 -0.00148 0.00000 0.00360 0.00359 2.13213 A20 2.05885 -0.00028 0.00000 -0.01136 -0.01137 2.04748 A21 2.09575 0.00175 0.00000 0.00768 0.00767 2.10342 A22 2.09946 0.00368 0.00000 0.00332 0.00328 2.10275 A23 2.10801 -0.00098 0.00000 0.00758 0.00759 2.11560 A24 2.07569 -0.00270 0.00000 -0.01087 -0.01086 2.06483 A25 2.08843 0.00066 0.00000 0.00095 0.00092 2.08936 A26 2.11350 0.00054 0.00000 0.00981 0.00982 2.12332 A27 2.08122 -0.00120 0.00000 -0.01076 -0.01075 2.07047 A28 2.08990 0.01451 0.00000 0.05835 0.05835 2.14825 A29 2.19345 -0.07769 0.00000 -0.13825 -0.13825 2.05519 D1 -2.60054 0.01414 0.00000 -0.18232 -0.18343 -2.78397 D2 0.35703 0.01468 0.00000 -0.21060 -0.21177 0.14526 D3 -0.59345 0.00452 0.00000 -0.07573 -0.07456 -0.66800 D4 2.36412 0.00506 0.00000 -0.10402 -0.10289 2.26123 D5 1.16238 -0.02771 0.00000 -0.29399 -0.29397 0.86841 D6 -2.16324 -0.02717 0.00000 -0.32227 -0.32230 -2.48554 D7 0.90873 -0.01529 0.00000 -0.02524 -0.02397 0.88476 D8 3.06200 -0.00929 0.00000 0.11164 0.11105 -3.11014 D9 -1.18980 -0.01067 0.00000 0.04780 0.04713 -1.14267 D10 -0.11643 0.00363 0.00000 -0.01600 -0.01600 -0.13244 D11 2.98282 0.00293 0.00000 -0.02038 -0.02037 2.96245 D12 -3.07364 0.00159 0.00000 0.01156 0.01150 -3.06214 D13 0.02561 0.00090 0.00000 0.00718 0.00713 0.03275 D14 0.14476 0.00310 0.00000 0.02162 0.02154 0.16630 D15 -3.02164 0.00254 0.00000 0.01203 0.01202 -3.00962 D16 3.10927 -0.00140 0.00000 -0.00494 -0.00499 3.10429 D17 -0.05713 -0.00197 0.00000 -0.01453 -0.01450 -0.07163 D18 2.82786 -0.00052 0.00000 0.11015 0.10948 2.93734 D19 -1.27101 0.01324 0.00000 0.20535 0.20600 -1.06501 D20 -0.27122 0.00053 0.00000 0.11487 0.11422 -0.15700 D21 1.91309 0.01429 0.00000 0.21007 0.21075 2.12383 D22 0.01536 0.00073 0.00000 0.00247 0.00245 0.01781 D23 -3.13642 -0.00015 0.00000 -0.00649 -0.00646 3.14031 D24 3.11741 -0.00022 0.00000 -0.00194 -0.00199 3.11542 D25 -0.03437 -0.00109 0.00000 -0.01090 -0.01090 -0.04527 D26 0.04604 0.00140 0.00000 0.01159 0.01159 0.05763 D27 -3.10415 0.00104 0.00000 0.01110 0.01111 -3.09304 D28 -3.12082 0.00079 0.00000 0.00145 0.00139 -3.11943 D29 0.01217 0.00043 0.00000 0.00097 0.00091 0.01308 D30 -0.02753 -0.00112 0.00000 -0.00598 -0.00599 -0.03352 D31 3.12118 -0.00108 0.00000 -0.01087 -0.01091 3.11027 D32 3.12446 -0.00022 0.00000 0.00327 0.00330 3.12777 D33 -0.01002 -0.00017 0.00000 -0.00161 -0.00161 -0.01163 D34 -0.00331 -0.00012 0.00000 -0.00117 -0.00116 -0.00448 D35 -3.13647 0.00022 0.00000 -0.00079 -0.00080 -3.13726 D36 3.13130 -0.00016 0.00000 0.00370 0.00368 3.13498 D37 -0.00185 0.00019 0.00000 0.00408 0.00405 0.00220 D38 1.62784 -0.00946 0.00000 0.00141 0.00141 1.62925 Item Value Threshold Converged? Maximum Force 0.077688 0.000450 NO RMS Force 0.016207 0.000300 NO Maximum Displacement 0.406709 0.001800 NO RMS Displacement 0.111040 0.001200 NO Predicted change in Energy=-2.615989D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110898 1.410930 0.224677 2 6 0 0.909583 0.497644 0.076952 3 6 0 0.664868 -0.923023 -0.027086 4 6 0 -0.583341 -1.519291 0.161337 5 1 0 2.401073 2.071360 -0.195297 6 1 0 0.022552 2.461210 -0.020728 7 6 0 2.242930 0.992487 -0.244333 8 6 0 1.788745 -1.767730 -0.408160 9 6 0 3.027480 -1.261770 -0.639454 10 6 0 3.265367 0.157133 -0.553448 11 1 0 1.605168 -2.839809 -0.485653 12 1 0 3.864923 -1.912036 -0.895847 13 1 0 4.268862 0.530412 -0.748690 14 16 0 -2.346231 -0.693214 -0.956744 15 8 0 -1.900050 0.697936 -1.101254 16 8 0 -3.409857 -1.091252 -0.065080 17 1 0 -0.665351 -2.569988 -0.140656 18 1 0 -1.081405 -1.420675 1.127576 19 1 0 -0.853903 1.221593 1.000972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377423 0.000000 3 C 2.472354 1.445339 0.000000 4 C 2.968739 2.510771 1.396088 0.000000 5 H 2.631073 2.185233 3.465406 4.682595 0.000000 6 H 1.086793 2.156839 3.444654 4.030464 2.416572 7 C 2.436302 1.458049 2.491316 3.802815 1.091504 8 C 3.756728 2.477938 1.456656 2.452109 3.893439 9 C 4.211825 2.845043 2.464078 3.707507 3.420442 10 C 3.684651 2.462331 2.864680 4.258388 2.130620 11 H 4.638775 3.455279 2.183693 2.636652 4.983709 12 H 5.301399 3.935344 3.460238 4.589002 4.301288 13 H 4.572205 3.459410 3.952463 5.345400 2.483828 14 S 3.289361 3.617595 3.159714 2.245059 5.546131 15 O 2.338273 3.053248 3.218719 2.871229 4.605075 16 O 4.150663 4.604598 4.078373 2.867695 6.617098 17 H 4.035914 3.455161 2.120112 1.096307 5.563098 18 H 3.126515 2.957667 2.151829 1.091518 5.106071 19 H 1.091118 2.118442 2.821869 2.879346 3.570439 6 7 8 9 10 6 H 0.000000 7 C 2.671558 0.000000 8 C 4.599290 2.802128 0.000000 9 C 4.824209 2.419363 1.357924 0.000000 10 C 4.013528 1.356004 2.430354 1.441275 0.000000 11 H 5.551722 3.892488 1.090440 2.129984 3.426736 12 H 5.886843 3.389925 2.137564 1.090823 2.181322 13 H 4.721129 2.138292 3.398293 2.182860 1.088328 14 S 4.054337 4.940599 4.307384 5.413012 5.689972 15 O 2.823663 4.240915 4.490779 5.322994 5.222461 16 O 4.939978 6.027279 5.253645 6.465160 6.808494 17 H 5.079424 4.600008 2.595720 3.949333 4.801888 18 H 4.195992 4.330899 3.273636 4.475554 4.920340 19 H 1.829944 3.345691 4.231464 4.891137 4.529645 11 12 13 14 15 11 H 0.000000 12 H 2.476997 0.000000 13 H 4.303817 2.479994 0.000000 14 S 4.521433 6.329903 6.730528 0.000000 15 O 5.018083 6.331593 6.181250 1.468079 0.000000 16 O 5.327739 7.367923 7.877807 1.443883 2.560149 17 H 2.312376 4.639677 5.859065 2.648328 3.623059 18 H 3.440076 5.366735 5.996038 2.544283 3.182196 19 H 4.975145 5.973682 5.457268 3.118683 2.405826 16 17 18 19 16 O 0.000000 17 H 3.118443 0.000000 18 H 2.636785 1.761373 0.000000 19 H 3.608133 3.964209 2.655064 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 0.051786 1.783910 0.549841 2 6 0 1.009996 0.805605 0.401354 3 6 0 0.676640 -0.599836 0.350220 4 6 0 -0.598798 -1.112322 0.594519 5 1 0 2.584633 2.275765 0.034762 6 1 0 0.240728 2.816112 0.267036 7 6 0 2.360054 1.207658 0.025053 8 6 0 1.734805 -1.523125 -0.036652 9 6 0 2.993979 -1.101449 -0.320605 10 6 0 3.319848 0.302107 -0.287227 11 1 0 1.484367 -2.583750 -0.074255 12 1 0 3.782065 -1.809387 -0.580676 13 1 0 4.337438 0.606956 -0.523946 14 16 0 -2.342823 -0.213644 -0.496832 15 8 0 -1.818082 1.142462 -0.699023 16 8 0 -3.399972 -0.518463 0.438219 17 1 0 -0.753682 -2.164637 0.328939 18 1 0 -1.059311 -0.954148 1.571411 19 1 0 -0.676498 1.664118 1.353453 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2748866 0.5880099 0.5018738 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 331.3053558741 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.013236 0.001239 -0.002261 Ang= -1.55 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) = 0.222520934940E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-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 0.009607825 -0.002734256 0.029029309 2 6 -0.007475962 0.007289978 -0.017676659 3 6 -0.011124936 -0.004969322 0.004490875 4 6 0.010482458 -0.012156256 0.010420569 5 1 -0.000479268 0.000013922 0.000132580 6 1 -0.004582848 -0.002869444 -0.004488462 7 6 0.003586961 0.000809373 -0.003411961 8 6 0.001497651 -0.000223804 -0.007211428 9 6 -0.001503224 -0.002763015 0.000089637 10 6 -0.000388602 0.002857646 0.000101014 11 1 -0.000434282 0.000049280 0.000326011 12 1 0.000316090 0.000345974 0.000413903 13 1 0.000117262 -0.000474536 0.000074381 14 16 0.008987070 0.010656409 0.006075834 15 8 0.008672068 -0.006590081 0.006362494 16 8 0.003801316 -0.000593689 -0.003537856 17 1 -0.002156475 0.002449960 -0.000462558 18 1 -0.006459133 0.009940845 -0.006148461 19 1 -0.012463971 -0.001038984 -0.014579222 ------------------------------------------------------------------- Cartesian Forces: Max 0.029029309 RMS 0.007282495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038509678 RMS 0.007915648 Search for a saddle point. Step number 5 out of a maximum of 96 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 --- -0.53634 -0.00694 0.00364 0.00794 0.01230 Eigenvalues --- 0.01282 0.01504 0.01760 0.02105 0.02520 Eigenvalues --- 0.02761 0.03040 0.03098 0.03514 0.04247 Eigenvalues --- 0.04869 0.05039 0.06690 0.09297 0.09573 Eigenvalues --- 0.10891 0.10932 0.11108 0.11309 0.12351 Eigenvalues --- 0.13883 0.14148 0.15001 0.15773 0.16047 Eigenvalues --- 0.16217 0.23739 0.23891 0.24645 0.25014 Eigenvalues --- 0.25303 0.26326 0.26473 0.27567 0.28149 Eigenvalues --- 0.29839 0.34243 0.36181 0.43815 0.46078 Eigenvalues --- 0.47274 0.52462 0.52742 0.53570 0.68407 Eigenvalues --- 0.91298 Eigenvectors required to have negative eigenvalues: A29 R3 A2 R18 A4 1 0.46172 0.45590 0.39463 -0.26773 -0.21953 R7 A7 A8 D21 A6 1 -0.21057 0.20552 -0.15067 0.13742 -0.13387 RFO step: Lambda0=2.950769247D-03 Lambda=-2.68833268D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.09475887 RMS(Int)= 0.00926320 Iteration 2 RMS(Cart)= 0.01514854 RMS(Int)= 0.00093197 Iteration 3 RMS(Cart)= 0.00009688 RMS(Int)= 0.00092941 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00092941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60295 -0.01047 0.00000 -0.00738 -0.00738 2.59557 R2 2.05374 -0.00232 0.00000 0.00039 0.00039 2.05413 R3 4.41870 -0.02253 0.00000 -0.26074 -0.26074 4.15796 R4 2.06191 -0.00170 0.00000 -0.01065 -0.01065 2.05127 R5 2.73130 0.00367 0.00000 0.01030 0.01045 2.74175 R6 2.75531 0.00147 0.00000 0.01157 0.01167 2.76699 R7 2.63822 -0.00126 0.00000 -0.04353 -0.04353 2.59470 R8 2.75268 0.00136 0.00000 0.01039 0.01043 2.76311 R9 2.07172 -0.00206 0.00000 -0.01264 -0.01264 2.05908 R10 2.06267 -0.00160 0.00000 -0.00991 -0.00991 2.05276 R11 2.06264 -0.00005 0.00000 0.00003 0.00003 2.06267 R12 2.56248 0.00018 0.00000 -0.00666 -0.00671 2.55577 R13 2.56610 0.00102 0.00000 -0.00876 -0.00888 2.55723 R14 2.06063 0.00000 0.00000 -0.00072 -0.00072 2.05991 R15 2.72362 0.00497 0.00000 0.00896 0.00880 2.73241 R16 2.06136 -0.00006 0.00000 -0.00090 -0.00090 2.06045 R17 2.05664 -0.00007 0.00000 -0.00054 -0.00054 2.05610 R18 2.77427 -0.01317 0.00000 -0.01495 -0.01495 2.75932 R19 2.72854 -0.00482 0.00000 -0.01360 -0.01360 2.71495 A1 2.12418 0.01124 0.00000 -0.04075 -0.04220 2.08198 A2 1.87957 -0.03851 0.00000 0.00863 0.00789 1.88745 A3 2.05527 0.00603 0.00000 0.06769 0.06700 2.12227 A4 1.83443 0.01132 0.00000 -0.04903 -0.05015 1.78428 A5 1.99541 -0.00422 0.00000 0.01110 0.00997 2.00538 A6 1.39945 0.00154 0.00000 -0.01863 -0.01871 1.38074 A7 2.13412 -0.01942 0.00000 -0.00232 -0.00340 2.13073 A8 2.06702 0.01490 0.00000 0.00327 0.00218 2.06919 A9 2.06300 0.00453 0.00000 -0.01464 -0.01495 2.04805 A10 2.16696 -0.00632 0.00000 -0.01699 -0.01746 2.14950 A11 2.04676 -0.00162 0.00000 0.00709 0.00714 2.05390 A12 2.06855 0.00792 0.00000 0.00804 0.00752 2.07607 A13 2.02532 0.00489 0.00000 0.04291 0.03884 2.06416 A14 2.08158 0.00439 0.00000 0.04166 0.03766 2.11924 A15 1.87161 0.00127 0.00000 0.03821 0.03321 1.90482 A16 2.04660 0.00150 0.00000 -0.00955 -0.00967 2.03694 A17 2.13019 -0.00407 0.00000 0.00712 0.00734 2.13753 A18 2.10587 0.00258 0.00000 0.00241 0.00230 2.10817 A19 2.13213 -0.00177 0.00000 -0.00103 -0.00094 2.13119 A20 2.04748 0.00036 0.00000 -0.00609 -0.00614 2.04133 A21 2.10342 0.00139 0.00000 0.00704 0.00700 2.11041 A22 2.10275 0.00206 0.00000 -0.00146 -0.00158 2.10117 A23 2.11560 -0.00057 0.00000 0.00605 0.00611 2.12171 A24 2.06483 -0.00149 0.00000 -0.00460 -0.00454 2.06029 A25 2.08936 0.00085 0.00000 0.00200 0.00196 2.09131 A26 2.12332 0.00006 0.00000 0.00409 0.00411 2.12743 A27 2.07047 -0.00091 0.00000 -0.00611 -0.00609 2.06438 A28 2.14825 0.00551 0.00000 0.02686 0.02686 2.17511 A29 2.05519 -0.02593 0.00000 0.03128 0.03128 2.08648 D1 -2.78397 0.00890 0.00000 0.02251 0.02233 -2.76165 D2 0.14526 0.00968 0.00000 -0.05457 -0.05493 0.09034 D3 -0.66800 -0.00220 0.00000 -0.06835 -0.06788 -0.73588 D4 2.26123 -0.00142 0.00000 -0.14543 -0.14513 2.11610 D5 0.86841 -0.01844 0.00000 -0.06531 -0.06534 0.80308 D6 -2.48554 -0.01766 0.00000 -0.14239 -0.14259 -2.62813 D7 0.88476 -0.00075 0.00000 0.04313 0.04290 0.92766 D8 -3.11014 -0.00400 0.00000 -0.03370 -0.03384 3.13921 D9 -1.14267 -0.00889 0.00000 -0.02262 -0.02225 -1.16492 D10 -0.13244 0.00145 0.00000 -0.02304 -0.02301 -0.15545 D11 2.96245 0.00126 0.00000 -0.07025 -0.06997 2.89248 D12 -3.06214 -0.00054 0.00000 0.05179 0.05138 -3.01076 D13 0.03275 -0.00074 0.00000 0.00458 0.00442 0.03717 D14 0.16630 0.00187 0.00000 0.06021 0.06012 0.22642 D15 -3.00962 0.00228 0.00000 0.05933 0.05920 -2.95041 D16 3.10429 -0.00041 0.00000 -0.01228 -0.01216 3.09212 D17 -0.07163 0.00000 0.00000 -0.01316 -0.01309 -0.08472 D18 2.93734 -0.00142 0.00000 0.03499 0.03383 2.97117 D19 -1.06501 0.01122 0.00000 0.19303 0.19443 -0.87058 D20 -0.15700 -0.00098 0.00000 0.08278 0.08137 -0.07563 D21 2.12383 0.01166 0.00000 0.24082 0.24198 2.36581 D22 0.01781 0.00116 0.00000 0.00797 0.00809 0.02590 D23 3.14031 0.00029 0.00000 0.00326 0.00343 -3.13944 D24 3.11542 0.00060 0.00000 -0.03719 -0.03752 3.07789 D25 -0.04527 -0.00027 0.00000 -0.04190 -0.04218 -0.08745 D26 0.05763 0.00047 0.00000 0.00915 0.00922 0.06686 D27 -3.09304 0.00007 0.00000 0.00580 0.00584 -3.08720 D28 -3.11943 0.00086 0.00000 0.00801 0.00804 -3.11139 D29 0.01308 0.00047 0.00000 0.00466 0.00466 0.01774 D30 -0.03352 -0.00063 0.00000 -0.01304 -0.01310 -0.04662 D31 3.11027 -0.00080 0.00000 -0.00929 -0.00929 3.10098 D32 3.12777 0.00028 0.00000 -0.00803 -0.00812 3.11965 D33 -0.01163 0.00012 0.00000 -0.00429 -0.00430 -0.01594 D34 -0.00448 -0.00030 0.00000 0.00459 0.00463 0.00016 D35 -3.13726 0.00007 0.00000 0.00779 0.00784 -3.12942 D36 3.13498 -0.00014 0.00000 0.00097 0.00096 3.13594 D37 0.00220 0.00023 0.00000 0.00417 0.00417 0.00636 D38 1.62925 -0.00005 0.00000 0.04423 0.04423 1.67348 Item Value Threshold Converged? Maximum Force 0.038510 0.000450 NO RMS Force 0.007916 0.000300 NO Maximum Displacement 0.403598 0.001800 NO RMS Displacement 0.094564 0.001200 NO Predicted change in Energy=-1.330323D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134530 1.361528 0.292346 2 6 0 0.903988 0.472404 0.160089 3 6 0 0.685337 -0.958294 0.058487 4 6 0 -0.538097 -1.547352 0.262204 5 1 0 2.352511 2.065137 -0.210016 6 1 0 0.016699 2.401157 0.013294 7 6 0 2.215101 0.982877 -0.245324 8 6 0 1.802639 -1.785694 -0.394281 9 6 0 3.015468 -1.260243 -0.684398 10 6 0 3.231161 0.167496 -0.608518 11 1 0 1.624850 -2.858604 -0.468302 12 1 0 3.853120 -1.889981 -0.985431 13 1 0 4.216569 0.554072 -0.860250 14 16 0 -2.249258 -0.627262 -1.017112 15 8 0 -1.745015 0.741943 -1.072848 16 8 0 -3.410417 -1.040136 -0.278655 17 1 0 -0.651881 -2.601191 0.009727 18 1 0 -1.133592 -1.325925 1.143309 19 1 0 -0.944136 1.189985 0.994762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373519 0.000000 3 C 2.471527 1.450871 0.000000 4 C 2.936896 2.483838 1.373055 0.000000 5 H 2.633022 2.184489 3.463048 4.650665 0.000000 6 H 1.086999 2.128126 3.425643 3.995056 2.370399 7 C 2.439924 1.464226 2.490105 3.773558 1.091520 8 C 3.758868 2.492771 1.462175 2.442709 3.894254 9 C 4.213099 2.858945 2.464257 3.688673 3.423843 10 C 3.683089 2.469708 2.862433 4.231568 2.128820 11 H 4.635032 3.465563 2.184347 2.632748 4.983917 12 H 5.301545 3.948475 3.463042 4.577858 4.300704 13 H 4.573021 3.467124 3.949801 5.318152 2.486129 14 S 3.184658 3.540908 3.142983 2.326217 5.392281 15 O 2.200297 2.934281 3.174482 2.912024 4.391473 16 O 4.101886 4.592860 4.110421 2.966482 6.546660 17 H 4.006328 3.448234 2.118876 1.089618 5.554212 18 H 2.990764 2.890060 2.149533 1.086273 5.048139 19 H 1.085485 2.151085 2.854276 2.862607 3.617356 6 7 8 9 10 6 H 0.000000 7 C 2.628949 0.000000 8 C 4.570057 2.803087 0.000000 9 C 4.783852 2.421768 1.353226 0.000000 10 C 3.963415 1.352455 2.429305 1.445932 0.000000 11 H 5.521156 3.892954 1.090057 2.129619 3.428874 12 H 5.842041 3.388831 2.136541 1.090345 2.182225 13 H 4.670515 2.137261 3.393920 2.182958 1.088044 14 S 3.920155 4.808191 4.260018 5.313069 5.552799 15 O 2.652609 4.052822 4.408543 5.178980 5.030698 16 O 4.865475 5.978305 5.267369 6.442443 6.758531 17 H 5.046830 4.596756 2.617809 3.966030 4.808936 18 H 4.060941 4.297978 3.346196 4.534262 4.934600 19 H 1.831235 3.400218 4.281224 4.949915 4.587930 11 12 13 14 15 11 H 0.000000 12 H 2.484118 0.000000 13 H 4.303137 2.474098 0.000000 14 S 4.504308 6.231732 6.574730 0.000000 15 O 4.968441 6.186581 5.968331 1.460167 0.000000 16 O 5.356930 7.347159 7.813492 1.436688 2.565172 17 H 2.340571 4.668104 5.866374 2.739052 3.680143 18 H 3.543359 5.451330 6.014388 2.529874 3.092130 19 H 5.013114 6.034983 5.520718 3.008881 2.262114 16 17 18 19 16 O 0.000000 17 H 3.182700 0.000000 18 H 2.699553 1.772951 0.000000 19 H 3.560557 3.927940 2.527402 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 -0.016864 1.732726 0.624140 2 6 0 0.972536 0.790454 0.483553 3 6 0 0.683185 -0.630716 0.443806 4 6 0 -0.556913 -1.152568 0.717861 5 1 0 2.477288 2.297500 -0.002791 6 1 0 0.171066 2.753418 0.300970 7 6 0 2.288071 1.222554 0.007513 8 6 0 1.740760 -1.526420 -0.022246 9 6 0 2.963704 -1.070582 -0.379795 10 6 0 3.248893 0.346874 -0.365503 11 1 0 1.510069 -2.591442 -0.049333 12 1 0 3.757736 -1.750163 -0.690494 13 1 0 4.239966 0.676401 -0.670504 14 16 0 -2.274947 -0.196475 -0.525333 15 8 0 -1.709989 1.144016 -0.651811 16 8 0 -3.422395 -0.526696 0.273659 17 1 0 -0.730261 -2.207902 0.509322 18 1 0 -1.104210 -0.871896 1.613227 19 1 0 -0.803665 1.625184 1.364178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2421389 0.6043785 0.5167821 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 332.6244542169 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.006241 0.003018 -0.003030 Ang= -0.87 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) = 0.107621431346E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-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 0.009341421 0.001101782 0.022014730 2 6 -0.004111760 0.003190688 -0.020736318 3 6 -0.000515167 0.000419314 0.000607951 4 6 -0.002575258 -0.012748584 0.012603141 5 1 -0.000092699 0.000037394 0.000200573 6 1 -0.005843295 -0.000507350 -0.001900076 7 6 0.000091025 0.002222255 0.001374431 8 6 -0.000396349 -0.000678153 -0.003719464 9 6 0.000729599 -0.000551159 -0.000194114 10 6 0.000603135 0.000260481 -0.000435542 11 1 -0.000199958 -0.000006137 0.000341605 12 1 0.000141803 0.000242554 0.000091059 13 1 -0.000022167 -0.000222447 -0.000140601 14 16 0.005645823 0.006278070 0.003351211 15 8 0.006691224 -0.004506180 0.003711644 16 8 0.004074081 -0.001044978 -0.001939860 17 1 -0.002350058 0.001010185 -0.000914707 18 1 -0.004654105 0.006930486 -0.004671213 19 1 -0.006557295 -0.001428222 -0.009644451 ------------------------------------------------------------------- Cartesian Forces: Max 0.022014730 RMS 0.005681528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035299966 RMS 0.006855208 Search for a saddle point. Step number 6 out of a maximum of 96 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 --- -0.52564 0.00320 0.00533 0.01029 0.01229 Eigenvalues --- 0.01285 0.01445 0.01732 0.02107 0.02427 Eigenvalues --- 0.02756 0.03040 0.03135 0.03573 0.04243 Eigenvalues --- 0.04847 0.05070 0.07029 0.09266 0.09422 Eigenvalues --- 0.10820 0.10921 0.11108 0.11176 0.12139 Eigenvalues --- 0.13841 0.13961 0.14915 0.15737 0.15917 Eigenvalues --- 0.16172 0.23699 0.23889 0.24635 0.25005 Eigenvalues --- 0.25303 0.26320 0.26472 0.27562 0.28148 Eigenvalues --- 0.29745 0.34162 0.36044 0.43723 0.46214 Eigenvalues --- 0.47278 0.52438 0.52755 0.53576 0.68407 Eigenvalues --- 0.90892 Eigenvectors required to have negative eigenvalues: R3 A29 A2 R18 A4 1 0.49751 0.45857 0.38863 -0.27140 -0.20735 R7 A7 A8 A6 D7 1 -0.20252 0.20113 -0.14775 -0.14468 0.12082 RFO step: Lambda0=3.054796620D-03 Lambda=-1.92998589D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11630981 RMS(Int)= 0.02082290 Iteration 2 RMS(Cart)= 0.02346360 RMS(Int)= 0.00233700 Iteration 3 RMS(Cart)= 0.00133384 RMS(Int)= 0.00195229 Iteration 4 RMS(Cart)= 0.00000247 RMS(Int)= 0.00195229 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00195229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59557 -0.00866 0.00000 -0.00094 -0.00094 2.59464 R2 2.05413 -0.00081 0.00000 -0.01515 -0.01515 2.03898 R3 4.15796 -0.01540 0.00000 -0.03676 -0.03676 4.12120 R4 2.05127 -0.00112 0.00000 -0.00923 -0.00923 2.04204 R5 2.74175 0.00286 0.00000 0.02784 0.02791 2.76966 R6 2.76699 -0.00125 0.00000 0.00520 0.00524 2.77223 R7 2.59470 0.01164 0.00000 0.00162 0.00162 2.59632 R8 2.76311 0.00082 0.00000 0.00397 0.00399 2.76710 R9 2.05908 -0.00052 0.00000 -0.01263 -0.01263 2.04645 R10 2.05276 0.00018 0.00000 -0.00006 -0.00006 2.05269 R11 2.06267 0.00003 0.00000 -0.00184 -0.00184 2.06084 R12 2.55577 0.00171 0.00000 0.00428 0.00425 2.56002 R13 2.55723 0.00317 0.00000 0.00514 0.00510 2.56233 R14 2.05991 0.00002 0.00000 -0.00062 -0.00062 2.05929 R15 2.73241 0.00362 0.00000 0.00654 0.00647 2.73888 R16 2.06045 -0.00006 0.00000 -0.00094 -0.00094 2.05952 R17 2.05610 -0.00007 0.00000 -0.00067 -0.00067 2.05544 R18 2.75932 -0.00821 0.00000 -0.05466 -0.05466 2.70466 R19 2.71495 -0.00399 0.00000 -0.01501 -0.01501 2.69993 A1 2.08198 0.01306 0.00000 0.04700 0.04045 2.12243 A2 1.88745 -0.03530 0.00000 -0.12870 -0.12894 1.75852 A3 2.12227 -0.00074 0.00000 -0.02015 -0.02956 2.09272 A4 1.78428 0.00840 0.00000 -0.00622 -0.00504 1.77924 A5 2.00538 -0.00442 0.00000 0.05317 0.04749 2.05287 A6 1.38074 0.00761 0.00000 -0.05669 -0.05976 1.32097 A7 2.13073 -0.01888 0.00000 0.03292 0.03205 2.16278 A8 2.06919 0.01290 0.00000 -0.02310 -0.02451 2.04468 A9 2.04805 0.00627 0.00000 0.01150 0.01051 2.05855 A10 2.14950 -0.00549 0.00000 -0.00347 -0.00354 2.14596 A11 2.05390 -0.00256 0.00000 -0.01026 -0.01020 2.04369 A12 2.07607 0.00810 0.00000 0.01447 0.01446 2.09053 A13 2.06416 0.00445 0.00000 0.04891 0.04313 2.10730 A14 2.11924 0.00124 0.00000 0.00998 0.00421 2.12345 A15 1.90482 0.00039 0.00000 0.06002 0.05361 1.95844 A16 2.03694 0.00206 0.00000 0.00243 0.00239 2.03932 A17 2.13753 -0.00447 0.00000 -0.00788 -0.00793 2.12960 A18 2.10817 0.00244 0.00000 0.00597 0.00594 2.11411 A19 2.13119 -0.00178 0.00000 0.00028 0.00018 2.13137 A20 2.04133 0.00060 0.00000 -0.00415 -0.00413 2.03720 A21 2.11041 0.00117 0.00000 0.00360 0.00361 2.11402 A22 2.10117 0.00196 0.00000 0.00662 0.00645 2.10762 A23 2.12171 -0.00070 0.00000 -0.00066 -0.00061 2.12111 A24 2.06029 -0.00126 0.00000 -0.00590 -0.00585 2.05444 A25 2.09131 0.00061 0.00000 0.00322 0.00307 2.09438 A26 2.12743 -0.00007 0.00000 0.00160 0.00167 2.12910 A27 2.06438 -0.00054 0.00000 -0.00477 -0.00470 2.05968 A28 2.17511 0.00583 0.00000 0.06512 0.06512 2.24024 A29 2.08648 -0.01925 0.00000 0.05688 0.05688 2.14336 D1 -2.76165 0.00527 0.00000 -0.03786 -0.03666 -2.79830 D2 0.09034 0.00766 0.00000 0.04927 0.05036 0.14069 D3 -0.73588 -0.00306 0.00000 -0.11699 -0.11883 -0.85471 D4 2.11610 -0.00067 0.00000 -0.02985 -0.03182 2.08428 D5 0.80308 -0.01540 0.00000 -0.26988 -0.26905 0.53402 D6 -2.62813 -0.01301 0.00000 -0.18274 -0.18204 -2.81017 D7 0.92766 -0.00519 0.00000 0.02685 0.02889 0.95655 D8 3.13921 -0.00326 0.00000 0.01211 0.01355 -3.13042 D9 -1.16492 -0.00762 0.00000 0.05891 0.05543 -1.10949 D10 -0.15545 0.00127 0.00000 0.02001 0.02116 -0.13429 D11 2.89248 0.00242 0.00000 0.03003 0.03131 2.92379 D12 -3.01076 -0.00221 0.00000 -0.06062 -0.06104 -3.07179 D13 0.03717 -0.00105 0.00000 -0.05060 -0.05089 -0.01372 D14 0.22642 0.00183 0.00000 -0.04510 -0.04408 0.18234 D15 -2.95041 0.00266 0.00000 -0.02836 -0.02718 -2.97759 D16 3.09212 -0.00017 0.00000 0.04184 0.04165 3.13378 D17 -0.08472 0.00067 0.00000 0.05859 0.05856 -0.02616 D18 2.97117 -0.00118 0.00000 0.11716 0.11611 3.08727 D19 -0.87058 0.00858 0.00000 0.32741 0.32873 -0.54185 D20 -0.07563 -0.00180 0.00000 0.10829 0.10698 0.03135 D21 2.36581 0.00796 0.00000 0.31855 0.31960 2.68541 D22 0.02590 0.00095 0.00000 0.01797 0.01807 0.04397 D23 -3.13944 0.00014 0.00000 0.00510 0.00504 -3.13440 D24 3.07789 0.00134 0.00000 0.02662 0.02694 3.10483 D25 -0.08745 0.00052 0.00000 0.01375 0.01391 -0.07354 D26 0.06686 -0.00002 0.00000 -0.02982 -0.02948 0.03737 D27 -3.08720 -0.00044 0.00000 -0.02506 -0.02501 -3.11221 D28 -3.11139 0.00083 0.00000 -0.01250 -0.01195 -3.12334 D29 0.01774 0.00041 0.00000 -0.00773 -0.00748 0.01027 D30 -0.04662 -0.00011 0.00000 0.01205 0.01185 -0.03478 D31 3.10098 -0.00046 0.00000 -0.00035 -0.00049 3.10049 D32 3.11965 0.00074 0.00000 0.02552 0.02554 -3.13799 D33 -0.01594 0.00039 0.00000 0.01313 0.01321 -0.00273 D34 0.00016 -0.00049 0.00000 -0.00692 -0.00701 -0.00685 D35 -3.12942 -0.00008 0.00000 -0.01155 -0.01135 -3.14077 D36 3.13594 -0.00015 0.00000 0.00506 0.00488 3.14083 D37 0.00636 0.00026 0.00000 0.00043 0.00054 0.00691 D38 1.67348 -0.00216 0.00000 0.05347 0.05347 1.72695 Item Value Threshold Converged? Maximum Force 0.035300 0.000450 NO RMS Force 0.006855 0.000300 NO Maximum Displacement 0.564660 0.001800 NO RMS Displacement 0.127151 0.001200 NO Predicted change in Energy=-1.237184D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109019 1.383418 0.399591 2 6 0 0.890319 0.467905 0.179696 3 6 0 0.671924 -0.979547 0.106933 4 6 0 -0.532702 -1.569502 0.404363 5 1 0 2.333808 2.069018 -0.193186 6 1 0 0.011680 2.424665 0.143785 7 6 0 2.193385 0.988922 -0.247682 8 6 0 1.773963 -1.795301 -0.407054 9 6 0 2.968410 -1.256273 -0.755309 10 6 0 3.189134 0.173686 -0.670884 11 1 0 1.602570 -2.869902 -0.465043 12 1 0 3.794727 -1.877071 -1.101115 13 1 0 4.164025 0.558155 -0.962164 14 16 0 -2.090836 -0.611296 -1.110464 15 8 0 -1.589709 0.728452 -1.061458 16 8 0 -3.314906 -1.120083 -0.577460 17 1 0 -0.668951 -2.637780 0.290474 18 1 0 -1.208629 -1.145644 1.141509 19 1 0 -0.968675 1.110094 0.994555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373023 0.000000 3 C 2.505817 1.465642 0.000000 4 C 2.983164 2.495294 1.373913 0.000000 5 H 2.605539 2.187754 3.485065 4.670415 0.000000 6 H 1.078981 2.145275 3.467843 4.039508 2.373249 7 C 2.423974 1.467001 2.513059 3.795029 1.090548 8 C 3.781606 2.499440 1.464284 2.455624 3.910515 9 C 4.215724 2.857532 2.468580 3.701451 3.431657 10 C 3.672489 2.468725 2.875985 4.248168 2.133557 11 H 4.665603 3.473319 2.183278 2.646941 5.000155 12 H 5.303031 3.946515 3.466530 4.592135 4.304677 13 H 4.560081 3.468306 3.962608 5.334189 2.494740 14 S 3.191669 3.422933 3.041464 2.375003 5.253852 15 O 2.180846 2.785478 3.065515 2.923438 4.236154 16 O 4.183284 4.558389 4.047587 2.984395 6.498154 17 H 4.061460 3.476905 2.140414 1.082937 5.603966 18 H 2.855825 2.816772 2.152769 1.086239 4.966318 19 H 1.080600 2.128910 2.801077 2.778243 3.638221 6 7 8 9 10 6 H 0.000000 7 C 2.640916 0.000000 8 C 4.606210 2.820144 0.000000 9 C 4.806239 2.428838 1.355926 0.000000 10 C 3.978292 1.354706 2.439103 1.449355 0.000000 11 H 5.561838 3.909838 1.089728 2.133910 3.438456 12 H 5.862265 3.392133 2.138198 1.089849 2.181157 13 H 4.684970 2.139969 3.399896 2.182758 1.087691 14 S 3.900099 4.653991 4.102843 5.112544 5.356072 15 O 2.625680 3.878386 4.255804 4.980895 4.826765 16 O 4.914429 5.907447 5.136298 6.287309 6.632127 17 H 5.110100 4.651402 2.676592 4.028973 4.869638 18 H 3.902782 4.249696 3.422858 4.588879 4.936164 19 H 1.847431 3.399479 4.234134 4.915522 4.575797 11 12 13 14 15 11 H 0.000000 12 H 2.489146 0.000000 13 H 4.308103 2.466986 0.000000 14 S 4.377113 6.020143 6.364974 0.000000 15 O 4.847113 5.981845 5.757110 1.431242 0.000000 16 O 5.220736 7.168970 7.674562 1.428743 2.574421 17 H 2.405098 4.737047 5.927964 2.844471 3.742596 18 H 3.668367 5.531538 6.016126 2.476933 2.917280 19 H 4.958033 6.000415 5.520688 2.941689 2.181404 16 17 18 19 16 O 0.000000 17 H 3.171402 0.000000 18 H 2.718807 1.800550 0.000000 19 H 3.598573 3.825196 2.273219 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 0.014334 1.784613 0.714893 2 6 0 0.941911 0.795661 0.498631 3 6 0 0.632655 -0.636646 0.529672 4 6 0 -0.585768 -1.129663 0.929691 5 1 0 2.454927 2.276210 -0.053661 6 1 0 0.182378 2.798900 0.387503 7 6 0 2.246610 1.205963 -0.031939 8 6 0 1.651269 -1.550331 0.008392 9 6 0 2.853483 -1.110430 -0.438492 10 6 0 3.164691 0.305000 -0.456934 11 1 0 1.412219 -2.613334 0.027991 12 1 0 3.619026 -1.802259 -0.789329 13 1 0 4.142158 0.608356 -0.825181 14 16 0 -2.169736 -0.166027 -0.554591 15 8 0 -1.586654 1.139515 -0.618064 16 8 0 -3.388762 -0.562886 0.076110 17 1 0 -0.792709 -2.191948 0.891251 18 1 0 -1.190295 -0.620268 1.674660 19 1 0 -0.823716 1.602742 1.372381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1331827 0.6342900 0.5418848 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 334.0961256521 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.005472 0.002985 0.005673 Ang= 0.97 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) = 0.598230920218E-03 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 1.0000 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 0.009202923 -0.016995593 0.010357736 2 6 -0.002554477 0.008442508 -0.012320959 3 6 -0.006172337 0.001037198 0.003092830 4 6 0.009409779 0.003537112 0.007884754 5 1 0.000091877 -0.000140496 0.000059302 6 1 -0.003018708 0.001130613 0.001326206 7 6 0.002871648 -0.004554000 -0.001342762 8 6 0.002898820 0.001476753 -0.001250438 9 6 -0.003510867 -0.001425588 0.001535337 10 6 -0.002737249 0.001681775 0.000669965 11 1 -0.000050627 0.000164098 -0.000341033 12 1 -0.000153881 0.000066181 -0.000306428 13 1 -0.000100911 -0.000081882 0.000074753 14 16 -0.004255449 -0.010535828 -0.001944729 15 8 0.004959944 0.010790918 -0.001016086 16 8 0.001786911 -0.000473280 -0.000902289 17 1 -0.002200714 0.000984542 -0.001730278 18 1 -0.001035110 0.000162113 -0.001598877 19 1 -0.005431568 0.004732856 -0.002247001 ------------------------------------------------------------------- Cartesian Forces: Max 0.016995593 RMS 0.004873676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013338405 RMS 0.003720319 Search for a saddle point. Step number 7 out of a maximum of 96 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 --- -0.51870 0.00330 0.00720 0.01088 0.01218 Eigenvalues --- 0.01286 0.01411 0.01872 0.02097 0.02646 Eigenvalues --- 0.02775 0.03039 0.03120 0.03526 0.04322 Eigenvalues --- 0.04759 0.05049 0.06925 0.09058 0.09382 Eigenvalues --- 0.10656 0.10918 0.11081 0.11113 0.11737 Eigenvalues --- 0.13795 0.13907 0.15005 0.15721 0.15761 Eigenvalues --- 0.16188 0.23678 0.23870 0.24627 0.24991 Eigenvalues --- 0.25318 0.26324 0.26476 0.27569 0.28149 Eigenvalues --- 0.29770 0.34080 0.35879 0.43637 0.46331 Eigenvalues --- 0.47223 0.52457 0.52778 0.53581 0.68430 Eigenvalues --- 0.91426 Eigenvectors required to have negative eigenvalues: R3 A29 A2 R18 A4 1 -0.50380 -0.45912 -0.39188 0.26877 0.21305 R7 A7 A8 A6 A1 1 0.20416 -0.20210 0.14822 0.13068 0.11581 RFO step: Lambda0=1.342181059D-04 Lambda=-8.99689315D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13086209 RMS(Int)= 0.00720471 Iteration 2 RMS(Cart)= 0.01039619 RMS(Int)= 0.00061099 Iteration 3 RMS(Cart)= 0.00013250 RMS(Int)= 0.00059734 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00059734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59464 -0.00904 0.00000 -0.04974 -0.04974 2.54490 R2 2.03898 0.00044 0.00000 0.00808 0.00808 2.04706 R3 4.12120 0.00096 0.00000 0.02871 0.02871 4.14991 R4 2.04204 0.00189 0.00000 0.00494 0.00494 2.04697 R5 2.76966 -0.00688 0.00000 0.01495 0.01496 2.78462 R6 2.77223 -0.00118 0.00000 0.00290 0.00286 2.77509 R7 2.59632 -0.00644 0.00000 -0.01965 -0.01965 2.57667 R8 2.76710 -0.00097 0.00000 0.00497 0.00501 2.77211 R9 2.04645 -0.00051 0.00000 -0.00058 -0.00058 2.04588 R10 2.05269 -0.00038 0.00000 0.00308 0.00308 2.05577 R11 2.06084 -0.00012 0.00000 0.00064 0.00064 2.06148 R12 2.56002 -0.00296 0.00000 -0.01041 -0.01045 2.54957 R13 2.56233 -0.00368 0.00000 -0.01177 -0.01174 2.55059 R14 2.05929 -0.00014 0.00000 0.00019 0.00019 2.05948 R15 2.73888 0.00072 0.00000 0.00639 0.00639 2.74527 R16 2.05952 -0.00006 0.00000 0.00057 0.00057 2.06008 R17 2.05544 -0.00014 0.00000 0.00037 0.00037 2.05581 R18 2.70466 0.01127 0.00000 0.11484 0.11484 2.81949 R19 2.69993 -0.00170 0.00000 -0.00902 -0.00902 2.69091 A1 2.12243 0.00345 0.00000 0.01079 0.00911 2.13154 A2 1.75852 -0.01065 0.00000 -0.00326 -0.00270 1.75581 A3 2.09272 0.00265 0.00000 0.08919 0.08795 2.18067 A4 1.77924 -0.00037 0.00000 -0.06580 -0.06558 1.71366 A5 2.05287 -0.00513 0.00000 -0.08362 -0.08544 1.96742 A6 1.32097 0.00596 0.00000 -0.01616 -0.01519 1.30579 A7 2.16278 -0.01334 0.00000 -0.05585 -0.05578 2.10700 A8 2.04468 0.01193 0.00000 0.05946 0.05941 2.10409 A9 2.05855 0.00155 0.00000 -0.00497 -0.00498 2.05357 A10 2.14596 -0.00568 0.00000 0.00124 0.00090 2.14686 A11 2.04369 0.00104 0.00000 0.00017 -0.00011 2.04359 A12 2.09053 0.00472 0.00000 -0.00469 -0.00497 2.08556 A13 2.10730 0.00229 0.00000 0.02540 0.02291 2.13021 A14 2.12345 0.00064 0.00000 0.01259 0.01010 2.13355 A15 1.95844 -0.00114 0.00000 0.01466 0.01204 1.97047 A16 2.03932 0.00094 0.00000 -0.00644 -0.00641 2.03291 A17 2.12960 -0.00173 0.00000 0.00115 0.00103 2.13063 A18 2.11411 0.00080 0.00000 0.00548 0.00551 2.11963 A19 2.13137 -0.00139 0.00000 -0.00152 -0.00149 2.12988 A20 2.03720 0.00077 0.00000 -0.00047 -0.00050 2.03670 A21 2.11402 0.00060 0.00000 0.00227 0.00224 2.11626 A22 2.10762 0.00030 0.00000 0.00215 0.00215 2.10977 A23 2.12111 -0.00015 0.00000 0.00337 0.00335 2.12446 A24 2.05444 -0.00015 0.00000 -0.00547 -0.00549 2.04895 A25 2.09438 0.00021 0.00000 0.00331 0.00323 2.09761 A26 2.12910 -0.00008 0.00000 0.00228 0.00231 2.13141 A27 2.05968 -0.00014 0.00000 -0.00562 -0.00558 2.05410 A28 2.24024 0.00311 0.00000 0.01110 0.01110 2.25133 A29 2.14336 0.00181 0.00000 -0.09592 -0.09592 2.04744 D1 -2.79830 -0.00088 0.00000 -0.07293 -0.07266 -2.87097 D2 0.14069 0.00035 0.00000 -0.08050 -0.08048 0.06022 D3 -0.85471 -0.00765 0.00000 -0.15314 -0.15272 -1.00743 D4 2.08428 -0.00642 0.00000 -0.16072 -0.16053 1.92376 D5 0.53402 -0.00638 0.00000 -0.16585 -0.16619 0.36783 D6 -2.81017 -0.00516 0.00000 -0.17343 -0.17400 -2.98417 D7 0.95655 -0.00105 0.00000 0.01794 0.01749 0.97404 D8 -3.13042 -0.00167 0.00000 0.00296 0.00290 -3.12752 D9 -1.10949 -0.00626 0.00000 -0.07372 -0.07321 -1.18270 D10 -0.13429 -0.00076 0.00000 0.01529 0.01565 -0.11864 D11 2.92379 0.00053 0.00000 -0.03047 -0.03017 2.89362 D12 -3.07179 -0.00309 0.00000 0.01607 0.01605 -3.05575 D13 -0.01372 -0.00180 0.00000 -0.02970 -0.02977 -0.04349 D14 0.18234 0.00114 0.00000 0.03391 0.03404 0.21639 D15 -2.97759 0.00208 0.00000 0.04599 0.04616 -2.93143 D16 3.13378 0.00040 0.00000 0.02009 0.02007 -3.12934 D17 -0.02616 0.00135 0.00000 0.03217 0.03220 0.00604 D18 3.08727 -0.00178 0.00000 0.07158 0.07126 -3.12465 D19 -0.54185 0.00226 0.00000 0.20374 0.20413 -0.33772 D20 0.03135 -0.00292 0.00000 0.11829 0.11790 0.14925 D21 2.68541 0.00112 0.00000 0.25045 0.25077 2.93618 D22 0.04397 0.00112 0.00000 0.01190 0.01200 0.05597 D23 -3.13440 0.00055 0.00000 0.02057 0.02058 -3.11382 D24 3.10483 0.00185 0.00000 -0.03205 -0.03185 3.07298 D25 -0.07354 0.00128 0.00000 -0.02338 -0.02327 -0.09681 D26 0.03737 -0.00012 0.00000 -0.01463 -0.01468 0.02269 D27 -3.11221 -0.00055 0.00000 -0.01946 -0.01955 -3.13176 D28 -3.12334 0.00086 0.00000 -0.00216 -0.00209 -3.12542 D29 0.01027 0.00043 0.00000 -0.00699 -0.00696 0.00331 D30 -0.03478 0.00014 0.00000 0.00583 0.00583 -0.02895 D31 3.10049 -0.00015 0.00000 0.01473 0.01469 3.11518 D32 -3.13799 0.00073 0.00000 -0.00316 -0.00308 -3.14108 D33 -0.00273 0.00043 0.00000 0.00575 0.00579 0.00306 D34 -0.00685 -0.00066 0.00000 -0.00483 -0.00491 -0.01177 D35 -3.14077 -0.00025 0.00000 -0.00022 -0.00029 -3.14106 D36 3.14083 -0.00038 0.00000 -0.01343 -0.01344 3.12739 D37 0.00691 0.00004 0.00000 -0.00882 -0.00881 -0.00190 D38 1.72695 -0.00030 0.00000 0.10788 0.10788 1.83483 Item Value Threshold Converged? Maximum Force 0.013338 0.000450 NO RMS Force 0.003720 0.000300 NO Maximum Displacement 0.551399 0.001800 NO RMS Displacement 0.130024 0.001200 NO Predicted change in Energy=-5.899242D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108225 1.334521 0.503046 2 6 0 0.906365 0.486592 0.247654 3 6 0 0.678418 -0.968567 0.203767 4 6 0 -0.509400 -1.544910 0.544496 5 1 0 2.346197 2.069184 -0.196566 6 1 0 -0.035473 2.396707 0.303268 7 6 0 2.193279 0.990338 -0.248966 8 6 0 1.738197 -1.793218 -0.386757 9 6 0 2.903414 -1.263017 -0.814410 10 6 0 3.143904 0.167672 -0.738667 11 1 0 1.551565 -2.865612 -0.440306 12 1 0 3.697238 -1.883797 -1.230224 13 1 0 4.101009 0.539173 -1.098444 14 16 0 -1.909924 -0.622983 -1.222434 15 8 0 -1.493899 0.805936 -1.116547 16 8 0 -3.152043 -1.223053 -0.869248 17 1 0 -0.655176 -2.617431 0.521294 18 1 0 -1.251823 -1.029802 1.150244 19 1 0 -1.033104 1.064183 0.997885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346701 0.000000 3 C 2.452059 1.473558 0.000000 4 C 2.907540 2.493894 1.363517 0.000000 5 H 2.655820 2.185188 3.488508 4.665328 0.000000 6 H 1.083256 2.130421 3.441600 3.977329 2.455496 7 C 2.445590 1.468516 2.517357 3.789663 1.090888 8 C 3.739489 2.508376 1.466936 2.445523 3.914586 9 C 4.189614 2.859600 2.464548 3.684208 3.434499 10 C 3.671476 2.465992 2.873646 4.233920 2.132125 11 H 4.613669 3.482361 2.185405 2.638497 5.004304 12 H 5.276680 3.948650 3.465149 4.578240 4.303466 13 H 4.573292 3.467058 3.960198 5.319636 2.496734 14 S 3.170997 3.365085 2.975398 2.435870 5.139527 15 O 2.196037 2.779262 3.100169 3.042167 4.145902 16 O 4.205853 4.543240 3.986045 3.014271 6.443754 17 H 3.989663 3.485433 2.144306 1.082631 5.611410 18 H 2.704941 2.787812 2.150674 1.087869 4.935926 19 H 1.083212 2.158240 2.773446 2.699481 3.722421 6 7 8 9 10 6 H 0.000000 7 C 2.692615 0.000000 8 C 4.601903 2.823875 0.000000 9 C 4.824919 2.429327 1.349715 0.000000 10 C 4.020282 1.349175 2.438224 1.452736 0.000000 11 H 5.546494 3.913663 1.089830 2.129732 3.438804 12 H 5.882810 3.389014 2.134826 1.090150 2.180902 13 H 4.746126 2.136491 3.395500 2.182383 1.087889 14 S 3.867798 4.515166 3.921300 4.872817 5.138126 15 O 2.583299 3.792359 4.211252 4.869109 4.696743 16 O 4.918380 5.818619 4.946952 6.055837 6.449040 17 H 5.056990 4.660794 2.689261 4.035109 4.876198 18 H 3.733343 4.231724 3.447521 4.602201 4.931972 19 H 1.803713 3.459717 4.214509 4.918988 4.611588 11 12 13 14 15 11 H 0.000000 12 H 2.488342 0.000000 13 H 4.304111 2.459915 0.000000 14 S 4.197977 5.747171 6.123503 0.000000 15 O 4.817926 5.847691 5.601293 1.492011 0.000000 16 O 5.000592 6.890540 7.467579 1.423968 2.631994 17 H 2.419912 4.748636 5.933717 2.931348 3.886569 18 H 3.709317 5.557800 6.014241 2.495637 2.926923 19 H 4.918556 6.002599 5.570399 2.923211 2.179415 16 17 18 19 16 O 0.000000 17 H 3.179975 0.000000 18 H 2.779664 1.808903 0.000000 19 H 3.634218 3.731521 2.110883 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 0.021457 1.770386 0.811757 2 6 0 0.946037 0.825981 0.553194 3 6 0 0.609577 -0.604981 0.655748 4 6 0 -0.583840 -1.054655 1.138165 5 1 0 2.454525 2.246671 -0.140456 6 1 0 0.154288 2.803428 0.514058 7 6 0 2.219366 1.182853 -0.085409 8 6 0 1.552254 -1.557299 0.058797 9 6 0 2.712450 -1.158770 -0.504096 10 6 0 3.062296 0.249486 -0.573845 11 1 0 1.283966 -2.612105 0.114780 12 1 0 3.420589 -1.872989 -0.924639 13 1 0 4.009882 0.512558 -1.039008 14 16 0 -2.058546 -0.171370 -0.587670 15 8 0 -1.531837 1.223556 -0.641115 16 8 0 -3.306595 -0.639253 -0.086527 17 1 0 -0.808956 -2.110371 1.221087 18 1 0 -1.232458 -0.433982 1.752590 19 1 0 -0.875233 1.616288 1.399591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9864269 0.6647415 0.5721670 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 334.8596772961 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.007989 0.001220 0.004153 Ang= 1.04 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) = -0.856314634120E-03 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 1.0000 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 -0.006865706 0.011904943 0.008674559 2 6 0.006725574 -0.012036211 -0.012298489 3 6 -0.000659495 -0.001487121 -0.001784710 4 6 0.003403541 0.005191655 0.006149581 5 1 -0.000017662 -0.000023614 0.000086559 6 1 -0.000392515 0.001388329 0.001167426 7 6 -0.001764766 0.000701675 0.002739657 8 6 0.000498812 -0.001148625 0.003020985 9 6 0.001342971 0.000648607 -0.000440441 10 6 0.000436547 -0.001046099 -0.000796628 11 1 -0.000126066 -0.000019214 -0.000100262 12 1 -0.000100540 -0.000031959 -0.000238630 13 1 0.000056110 0.000080715 0.000179382 14 16 0.011322435 0.037909571 -0.002726116 15 8 -0.013109963 -0.042281160 -0.003204256 16 8 0.000433499 0.001322281 0.000417367 17 1 -0.002156829 0.001507032 -0.002613408 18 1 0.001016153 -0.002739762 0.001306192 19 1 -0.000042099 0.000158957 0.000461233 ------------------------------------------------------------------- Cartesian Forces: Max 0.042281160 RMS 0.008671731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040686972 RMS 0.005165187 Search for a saddle point. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.51664 -0.00124 0.00770 0.00964 0.01243 Eigenvalues --- 0.01296 0.01688 0.01907 0.02084 0.02487 Eigenvalues --- 0.02765 0.03038 0.03135 0.03503 0.04326 Eigenvalues --- 0.04972 0.05974 0.06892 0.08890 0.09472 Eigenvalues --- 0.10579 0.10916 0.11057 0.11114 0.11521 Eigenvalues --- 0.13747 0.13869 0.14999 0.15694 0.15850 Eigenvalues --- 0.16181 0.23675 0.23862 0.24655 0.24983 Eigenvalues --- 0.25447 0.26326 0.26487 0.27588 0.28149 Eigenvalues --- 0.32416 0.34430 0.36007 0.43547 0.46281 Eigenvalues --- 0.47340 0.52450 0.52769 0.53576 0.68435 Eigenvalues --- 0.91168 Eigenvectors required to have negative eigenvalues: R3 A29 A2 R18 A4 1 0.50644 0.44904 0.38335 -0.25702 -0.21902 R7 A7 A6 A8 D7 1 -0.20443 0.19723 -0.14922 -0.14337 0.11982 RFO step: Lambda0=4.543279334D-04 Lambda=-1.06035159D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.11113814 RMS(Int)= 0.00573438 Iteration 2 RMS(Cart)= 0.00786285 RMS(Int)= 0.00050467 Iteration 3 RMS(Cart)= 0.00003223 RMS(Int)= 0.00050422 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00050422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54490 0.01398 0.00000 0.02534 0.02534 2.57023 R2 2.04706 0.00112 0.00000 -0.00304 -0.00304 2.04401 R3 4.14991 0.00565 0.00000 -0.21303 -0.21303 3.93688 R4 2.04697 0.00021 0.00000 0.01510 0.01510 2.06207 R5 2.78462 -0.00292 0.00000 0.00340 0.00342 2.78804 R6 2.77509 -0.00193 0.00000 -0.01439 -0.01441 2.76068 R7 2.57667 -0.00243 0.00000 -0.00128 -0.00128 2.57540 R8 2.77211 0.00018 0.00000 -0.00577 -0.00570 2.76641 R9 2.04588 -0.00115 0.00000 -0.00474 -0.00474 2.04113 R10 2.05577 -0.00126 0.00000 -0.00528 -0.00528 2.05049 R11 2.06148 -0.00002 0.00000 -0.00116 -0.00116 2.06032 R12 2.54957 0.00155 0.00000 0.00661 0.00655 2.55612 R13 2.55059 0.00152 0.00000 0.00618 0.00620 2.55679 R14 2.05948 0.00005 0.00000 -0.00125 -0.00125 2.05823 R15 2.74527 0.00038 0.00000 -0.00352 -0.00356 2.74171 R16 2.06008 0.00004 0.00000 -0.00026 -0.00026 2.05982 R17 2.05581 0.00002 0.00000 -0.00021 -0.00021 2.05560 R18 2.81949 -0.04069 0.00000 -0.12788 -0.12788 2.69161 R19 2.69091 -0.00083 0.00000 -0.00350 -0.00350 2.68741 A1 2.13154 0.00266 0.00000 0.09260 0.09115 2.22269 A2 1.75581 -0.00502 0.00000 -0.01442 -0.01641 1.73940 A3 2.18067 -0.00203 0.00000 -0.03896 -0.03943 2.14124 A4 1.71366 -0.00048 0.00000 0.06656 0.06382 1.77749 A5 1.96742 -0.00061 0.00000 -0.05949 -0.05978 1.90764 A6 1.30579 0.00510 0.00000 -0.01103 -0.01139 1.29440 A7 2.10700 -0.00157 0.00000 -0.03937 -0.03950 2.06751 A8 2.10409 0.00073 0.00000 0.03237 0.03246 2.13655 A9 2.05357 0.00113 0.00000 0.01020 0.01013 2.06370 A10 2.14686 -0.00507 0.00000 -0.01992 -0.02009 2.12677 A11 2.04359 0.00091 0.00000 -0.00140 -0.00160 2.04198 A12 2.08556 0.00433 0.00000 0.01666 0.01626 2.10182 A13 2.13021 0.00107 0.00000 0.01040 0.00957 2.13977 A14 2.13355 0.00128 0.00000 0.01184 0.01101 2.14456 A15 1.97047 -0.00192 0.00000 -0.00047 -0.00133 1.96914 A16 2.03291 0.00032 0.00000 0.00500 0.00505 2.03796 A17 2.13063 -0.00073 0.00000 -0.00917 -0.00930 2.12133 A18 2.11963 0.00042 0.00000 0.00422 0.00426 2.12389 A19 2.12988 -0.00107 0.00000 -0.00596 -0.00593 2.12395 A20 2.03670 0.00048 0.00000 0.00533 0.00525 2.04195 A21 2.11626 0.00059 0.00000 0.00106 0.00098 2.11724 A22 2.10977 -0.00037 0.00000 0.00336 0.00330 2.11307 A23 2.12446 0.00013 0.00000 -0.00291 -0.00291 2.12155 A24 2.04895 0.00024 0.00000 -0.00047 -0.00048 2.04848 A25 2.09761 0.00011 0.00000 0.00297 0.00284 2.10046 A26 2.13141 -0.00016 0.00000 -0.00328 -0.00321 2.12819 A27 2.05410 0.00005 0.00000 0.00029 0.00036 2.05446 A28 2.25133 -0.00309 0.00000 0.02318 0.02318 2.27451 A29 2.04744 0.01143 0.00000 0.04754 0.04754 2.09498 D1 -2.87097 -0.00228 0.00000 -0.21321 -0.21414 -3.08510 D2 0.06022 -0.00046 0.00000 -0.19402 -0.19503 -0.13481 D3 -1.00743 -0.00543 0.00000 -0.10519 -0.10431 -1.11174 D4 1.92376 -0.00361 0.00000 -0.08599 -0.08520 1.83856 D5 0.36783 -0.00270 0.00000 -0.13044 -0.13026 0.23757 D6 -2.98417 -0.00088 0.00000 -0.11124 -0.11115 -3.09532 D7 0.97404 -0.00269 0.00000 0.02062 0.02064 0.99468 D8 -3.12752 -0.00156 0.00000 0.13650 0.13664 -2.99089 D9 -1.18270 -0.00183 0.00000 0.05861 0.05845 -1.12425 D10 -0.11864 -0.00146 0.00000 0.03747 0.03680 -0.08184 D11 2.89362 0.00049 0.00000 -0.00299 -0.00326 2.89036 D12 -3.05575 -0.00319 0.00000 0.01598 0.01554 -3.04021 D13 -0.04349 -0.00124 0.00000 -0.02448 -0.02452 -0.06801 D14 0.21639 -0.00059 0.00000 0.01658 0.01615 0.23254 D15 -2.93143 -0.00007 0.00000 0.02474 0.02414 -2.90728 D16 -3.12934 0.00085 0.00000 0.02923 0.02938 -3.09996 D17 0.00604 0.00138 0.00000 0.03739 0.03737 0.04341 D18 -3.12465 -0.00220 0.00000 -0.00187 -0.00198 -3.12663 D19 -0.33772 -0.00107 0.00000 0.07436 0.07443 -0.26329 D20 0.14925 -0.00393 0.00000 0.04089 0.04081 0.19006 D21 2.93618 -0.00280 0.00000 0.11712 0.11723 3.05340 D22 0.05597 0.00030 0.00000 -0.00210 -0.00223 0.05374 D23 -3.11382 0.00010 0.00000 0.01501 0.01507 -3.09874 D24 3.07298 0.00146 0.00000 -0.04386 -0.04448 3.02850 D25 -0.09681 0.00126 0.00000 -0.02675 -0.02718 -0.12399 D26 0.02269 -0.00056 0.00000 -0.02278 -0.02277 -0.00008 D27 -3.13176 -0.00042 0.00000 -0.02389 -0.02381 3.12762 D28 -3.12542 -0.00001 0.00000 -0.01422 -0.01439 -3.13982 D29 0.00331 0.00013 0.00000 -0.01533 -0.01543 -0.01212 D30 -0.02895 0.00056 0.00000 0.01759 0.01752 -0.01143 D31 3.11518 0.00009 0.00000 0.02967 0.02972 -3.13828 D32 -3.14108 0.00077 0.00000 -0.00035 -0.00058 3.14153 D33 0.00306 0.00030 0.00000 0.01173 0.01162 0.01467 D34 -0.01177 -0.00041 0.00000 -0.00542 -0.00529 -0.01706 D35 -3.14106 -0.00054 0.00000 -0.00433 -0.00427 3.13786 D36 3.12739 0.00004 0.00000 -0.01700 -0.01700 3.11039 D37 -0.00190 -0.00009 0.00000 -0.01590 -0.01598 -0.01788 D38 1.83483 -0.00065 0.00000 0.08084 0.08084 1.91567 Item Value Threshold Converged? Maximum Force 0.040687 0.000450 NO RMS Force 0.005165 0.000300 NO Maximum Displacement 0.493938 0.001800 NO RMS Displacement 0.111803 0.001200 NO Predicted change in Energy=-5.729914D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140352 1.296381 0.525694 2 6 0 0.914087 0.483023 0.249103 3 6 0 0.700354 -0.976642 0.269410 4 6 0 -0.489264 -1.524205 0.646663 5 1 0 2.323093 2.069262 -0.256927 6 1 0 -0.158458 2.377657 0.503940 7 6 0 2.173645 0.989792 -0.290246 8 6 0 1.740189 -1.809040 -0.337978 9 6 0 2.877026 -1.273304 -0.839162 10 6 0 3.107239 0.158818 -0.807466 11 1 0 1.563318 -2.883531 -0.359800 12 1 0 3.648477 -1.894913 -1.293686 13 1 0 4.041681 0.530245 -1.222336 14 16 0 -1.780368 -0.535217 -1.289485 15 8 0 -1.382330 0.815665 -1.076360 16 8 0 -3.049697 -1.156492 -1.130629 17 1 0 -0.654631 -2.591105 0.678912 18 1 0 -1.255614 -0.963443 1.171677 19 1 0 -1.067877 0.928963 0.967762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360109 0.000000 3 C 2.437027 1.475370 0.000000 4 C 2.844658 2.481212 1.362841 0.000000 5 H 2.697852 2.181174 3.491109 4.651756 0.000000 6 H 1.081646 2.192015 3.470429 3.918460 2.613833 7 C 2.472718 1.460889 2.520052 3.780088 1.090275 8 C 3.731756 2.506125 1.463920 2.453794 3.922700 9 C 4.191739 2.849935 2.460658 3.688161 3.437817 10 C 3.690286 2.455883 2.870892 4.228698 2.137235 11 H 4.599810 3.482233 2.185597 2.659666 5.011786 12 H 5.277283 3.938485 3.460912 4.585114 4.306529 13 H 4.596953 3.456763 3.957333 5.314451 2.500826 14 S 3.056024 3.265603 2.962937 2.528581 4.968691 15 O 2.083308 2.672272 3.059581 3.039962 3.996641 16 O 4.150214 4.505914 4.006912 3.138439 6.327379 17 H 3.924347 3.477912 2.147130 1.080121 5.609069 18 H 2.601521 2.766046 2.154083 1.085075 4.903607 19 H 1.091202 2.154881 2.691778 2.540853 3.781378 6 7 8 9 10 6 H 0.000000 7 C 2.827650 0.000000 8 C 4.673555 2.832600 0.000000 9 C 4.934328 2.432623 1.352996 0.000000 10 C 4.160265 1.352639 2.441661 1.450853 0.000000 11 H 5.602736 3.921730 1.089169 2.132709 3.440927 12 H 5.998254 3.391687 2.135957 1.090012 2.178797 13 H 4.902462 2.137647 3.398708 2.180833 1.087777 14 S 3.785737 4.354119 3.862941 4.736970 4.960114 15 O 2.536736 3.645992 4.145409 4.749965 4.545326 16 O 4.849875 5.709298 4.898686 5.935035 6.304152 17 H 4.996538 4.664894 2.716773 4.063711 4.891121 18 H 3.579465 4.208582 3.459614 4.606322 4.920464 19 H 1.772254 3.477606 4.133624 4.865923 4.601755 11 12 13 14 15 11 H 0.000000 12 H 2.489457 0.000000 13 H 4.305824 2.457863 0.000000 14 S 4.190361 5.596530 5.919120 0.000000 15 O 4.782714 5.718696 5.433478 1.424339 0.000000 16 O 4.985654 6.740726 7.289797 1.422116 2.583111 17 H 2.466523 4.784617 5.950876 3.060808 3.900847 18 H 3.738788 5.567383 6.001979 2.552659 2.869661 19 H 4.818788 5.944107 5.573427 2.783277 2.071268 16 17 18 19 16 O 0.000000 17 H 3.326994 0.000000 18 H 2.925169 1.803685 0.000000 19 H 3.560896 3.555993 1.912598 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 -0.064421 1.722747 0.869399 2 6 0 0.913122 0.827280 0.565354 3 6 0 0.627520 -0.610146 0.735507 4 6 0 -0.544332 -1.051933 1.273023 5 1 0 2.343464 2.278375 -0.213086 6 1 0 -0.028823 2.797604 0.753756 7 6 0 2.135904 1.210818 -0.136004 8 6 0 1.556000 -1.551151 0.106621 9 6 0 2.662227 -1.128247 -0.547605 10 6 0 2.968059 0.285109 -0.665357 11 1 0 1.322621 -2.611150 0.197310 12 1 0 3.350459 -1.830733 -1.017685 13 1 0 3.873488 0.563914 -1.199889 14 16 0 -1.972499 -0.151318 -0.609249 15 8 0 -1.485714 1.186203 -0.556161 16 8 0 -3.249512 -0.679773 -0.274006 17 1 0 -0.760404 -2.100582 1.415532 18 1 0 -1.223483 -0.404425 1.817884 19 1 0 -0.960011 1.449775 1.429869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9312098 0.6880384 0.5991398 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 336.6089611797 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.004804 0.001646 -0.006323 Ang= -0.93 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) = 0.343012279473E-03 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 1.0000 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 0.002612117 0.005190303 0.016270722 2 6 -0.006068555 -0.000725189 -0.004890654 3 6 -0.005289262 -0.000339539 -0.005734228 4 6 0.005816311 0.002685065 0.003041338 5 1 -0.000178622 -0.000016762 -0.000279393 6 1 0.005145369 -0.001173869 -0.005963548 7 6 0.000799488 -0.000188284 0.002804693 8 6 0.004728923 -0.000506817 0.002570328 9 6 -0.001788981 -0.001693260 -0.000134246 10 6 -0.000914309 0.001925982 0.000304474 11 1 -0.000094713 -0.000031113 0.000184999 12 1 0.000103708 -0.000116871 0.000300630 13 1 0.000127889 0.000038133 0.000399792 14 16 -0.008631318 -0.013616679 -0.007235337 15 8 -0.000027422 0.009925307 -0.006895700 16 8 0.001771887 -0.000934694 0.000355144 17 1 -0.001594114 0.000713780 -0.002916184 18 1 0.000919190 -0.002574582 0.002347198 19 1 0.002562414 0.001439087 0.005469974 ------------------------------------------------------------------- Cartesian Forces: Max 0.016270722 RMS 0.004410808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016747320 RMS 0.003526005 Search for a saddle point. Step number 9 out of a maximum of 96 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 --- -0.51471 0.00632 0.00802 0.01014 0.01248 Eigenvalues --- 0.01436 0.01792 0.02059 0.02128 0.02670 Eigenvalues --- 0.02777 0.03040 0.03144 0.03488 0.04364 Eigenvalues --- 0.05510 0.05978 0.06912 0.09064 0.09555 Eigenvalues --- 0.10671 0.10917 0.11066 0.11117 0.11656 Eigenvalues --- 0.13675 0.13981 0.14979 0.15667 0.15949 Eigenvalues --- 0.16204 0.23641 0.23865 0.24689 0.24988 Eigenvalues --- 0.25512 0.26332 0.26493 0.27597 0.28149 Eigenvalues --- 0.33317 0.35670 0.38078 0.43627 0.46580 Eigenvalues --- 0.47850 0.52459 0.52770 0.53603 0.68459 Eigenvalues --- 0.91058 Eigenvectors required to have negative eigenvalues: R3 A29 A2 R18 A4 1 -0.50050 -0.45027 -0.37984 0.26493 0.22915 R7 A7 A6 A8 D21 1 0.20400 -0.19593 0.14236 0.14221 -0.12117 RFO step: Lambda0=2.702720794D-04 Lambda=-7.77038903D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06338223 RMS(Int)= 0.00405167 Iteration 2 RMS(Cart)= 0.00937820 RMS(Int)= 0.00125545 Iteration 3 RMS(Cart)= 0.00003750 RMS(Int)= 0.00125524 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00125524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57023 -0.00176 0.00000 0.02040 0.02040 2.59063 R2 2.04401 -0.00114 0.00000 -0.00109 -0.00109 2.04293 R3 3.93688 0.01577 0.00000 0.13363 0.13363 4.07051 R4 2.06207 -0.00045 0.00000 -0.01444 -0.01444 2.04764 R5 2.78804 0.00093 0.00000 -0.00964 -0.00960 2.77844 R6 2.76068 -0.00069 0.00000 0.00606 0.00608 2.76677 R7 2.57540 -0.00413 0.00000 -0.00176 -0.00176 2.57364 R8 2.76641 0.00171 0.00000 0.00369 0.00369 2.77010 R9 2.04113 -0.00055 0.00000 0.00655 0.00655 2.04769 R10 2.05049 -0.00084 0.00000 0.00233 0.00233 2.05283 R11 2.06032 -0.00005 0.00000 0.00066 0.00066 2.06099 R12 2.55612 -0.00150 0.00000 -0.00228 -0.00228 2.55383 R13 2.55679 -0.00220 0.00000 -0.00234 -0.00237 2.55442 R14 2.05823 0.00004 0.00000 0.00088 0.00088 2.05912 R15 2.74171 0.00051 0.00000 0.00066 0.00064 2.74235 R16 2.05982 0.00001 0.00000 -0.00010 -0.00010 2.05973 R17 2.05560 -0.00003 0.00000 0.00031 0.00031 2.05591 R18 2.69161 0.01675 0.00000 0.04075 0.04075 2.73236 R19 2.68741 -0.00113 0.00000 0.00564 0.00564 2.69305 A1 2.22269 -0.00551 0.00000 -0.07713 -0.07963 2.14306 A2 1.73940 -0.00215 0.00000 -0.09993 -0.10417 1.63523 A3 2.14124 0.00237 0.00000 0.00778 0.00853 2.14977 A4 1.77749 -0.00077 0.00000 0.00960 0.00197 1.77946 A5 1.90764 0.00302 0.00000 0.07984 0.07927 1.98692 A6 1.29440 0.00644 0.00000 0.07475 0.07544 1.36984 A7 2.06751 0.00850 0.00000 0.06061 0.06054 2.12805 A8 2.13655 -0.00706 0.00000 -0.04949 -0.04988 2.08667 A9 2.06370 -0.00126 0.00000 -0.00518 -0.00527 2.05843 A10 2.12677 0.00191 0.00000 0.01178 0.01163 2.13840 A11 2.04198 -0.00019 0.00000 0.00144 0.00145 2.04343 A12 2.10182 -0.00142 0.00000 -0.00963 -0.00972 2.09210 A13 2.13977 -0.00007 0.00000 -0.01059 -0.01089 2.12889 A14 2.14456 0.00177 0.00000 0.00581 0.00551 2.15007 A15 1.96914 -0.00155 0.00000 -0.00563 -0.00594 1.96320 A16 2.03796 -0.00070 0.00000 -0.00115 -0.00118 2.03678 A17 2.12133 0.00131 0.00000 0.00605 0.00609 2.12743 A18 2.12389 -0.00062 0.00000 -0.00489 -0.00492 2.11898 A19 2.12395 0.00050 0.00000 0.00432 0.00433 2.12827 A20 2.04195 -0.00042 0.00000 -0.00318 -0.00318 2.03876 A21 2.11724 -0.00009 0.00000 -0.00114 -0.00115 2.11609 A22 2.11307 -0.00047 0.00000 -0.00380 -0.00383 2.10924 A23 2.12155 0.00014 0.00000 0.00153 0.00153 2.12308 A24 2.04848 0.00034 0.00000 0.00234 0.00235 2.05083 A25 2.10046 0.00011 0.00000 -0.00222 -0.00223 2.09823 A26 2.12819 -0.00015 0.00000 0.00100 0.00099 2.12918 A27 2.05446 0.00004 0.00000 0.00133 0.00131 2.05577 A28 2.27451 0.00378 0.00000 -0.01046 -0.01046 2.26405 A29 2.09498 0.01073 0.00000 0.01139 0.01139 2.10638 D1 -3.08510 0.00171 0.00000 0.14123 0.13815 -2.94695 D2 -0.13481 0.00276 0.00000 0.17758 0.17449 0.03968 D3 -1.11174 -0.00408 0.00000 0.02478 0.02822 -1.08351 D4 1.83856 -0.00304 0.00000 0.06114 0.06456 1.90312 D5 0.23757 0.00231 0.00000 0.05196 0.05163 0.28920 D6 -3.09532 0.00336 0.00000 0.08832 0.08797 -3.00735 D7 0.99468 0.00184 0.00000 -0.01585 -0.01747 0.97721 D8 -2.99089 -0.00549 0.00000 -0.14008 -0.13978 -3.13067 D9 -1.12425 -0.00129 0.00000 -0.04873 -0.04742 -1.17167 D10 -0.08184 -0.00144 0.00000 0.01692 0.01768 -0.06416 D11 2.89036 0.00039 0.00000 0.03987 0.04094 2.93130 D12 -3.04021 -0.00174 0.00000 -0.01256 -0.01298 -3.05319 D13 -0.06801 0.00010 0.00000 0.01039 0.01028 -0.05773 D14 0.23254 -0.00157 0.00000 -0.04112 -0.04029 0.19225 D15 -2.90728 -0.00153 0.00000 -0.04501 -0.04404 -2.95132 D16 -3.09996 0.00050 0.00000 0.00205 0.00178 -3.09817 D17 0.04341 0.00054 0.00000 -0.00184 -0.00196 0.04144 D18 -3.12663 -0.00197 0.00000 0.00548 0.00552 -3.12111 D19 -0.26329 -0.00151 0.00000 -0.04319 -0.04308 -0.30637 D20 0.19006 -0.00400 0.00000 -0.01939 -0.01951 0.17056 D21 3.05340 -0.00354 0.00000 -0.06806 -0.06810 2.98530 D22 0.05374 -0.00064 0.00000 -0.01201 -0.01182 0.04193 D23 -3.09874 -0.00074 0.00000 -0.01197 -0.01193 -3.11068 D24 3.02850 0.00151 0.00000 0.01278 0.01296 3.04145 D25 -0.12399 0.00141 0.00000 0.01281 0.01284 -0.11115 D26 -0.00008 -0.00056 0.00000 -0.00535 -0.00513 -0.00521 D27 3.12762 0.00004 0.00000 0.00456 0.00456 3.13218 D28 -3.13982 -0.00052 0.00000 -0.00943 -0.00906 3.13431 D29 -0.01212 0.00008 0.00000 0.00047 0.00064 -0.01148 D30 -0.01143 0.00067 0.00000 0.00545 0.00531 -0.00612 D31 -3.13828 -0.00003 0.00000 -0.00029 -0.00040 -3.13868 D32 3.14153 0.00078 0.00000 0.00542 0.00544 -3.13622 D33 0.01467 0.00007 0.00000 -0.00031 -0.00026 0.01441 D34 -0.01706 -0.00007 0.00000 0.00373 0.00363 -0.01343 D35 3.13786 -0.00065 0.00000 -0.00577 -0.00567 3.13219 D36 3.11039 0.00061 0.00000 0.00923 0.00909 3.11949 D37 -0.01788 0.00003 0.00000 -0.00027 -0.00020 -0.01808 D38 1.91567 -0.00192 0.00000 -0.03969 -0.03969 1.87598 Item Value Threshold Converged? Maximum Force 0.016747 0.000450 NO RMS Force 0.003526 0.000300 NO Maximum Displacement 0.259422 0.001800 NO RMS Displacement 0.066970 0.001200 NO Predicted change in Energy=-4.366444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122271 1.361830 0.562845 2 6 0 0.880996 0.480952 0.251575 3 6 0 0.663937 -0.973196 0.242522 4 6 0 -0.518606 -1.539281 0.611222 5 1 0 2.308058 2.066099 -0.216151 6 1 0 -0.034675 2.427946 0.406527 7 6 0 2.151154 0.988209 -0.270924 8 6 0 1.712655 -1.800703 -0.360970 9 6 0 2.855322 -1.265663 -0.845993 10 6 0 3.087353 0.165917 -0.794119 11 1 0 1.533939 -2.875132 -0.392139 12 1 0 3.630814 -1.885289 -1.296201 13 1 0 4.028079 0.541941 -1.190667 14 16 0 -1.736514 -0.616421 -1.278378 15 8 0 -1.351532 0.766167 -1.102660 16 8 0 -3.003510 -1.240288 -1.087529 17 1 0 -0.662961 -2.613184 0.619037 18 1 0 -1.275153 -1.014231 1.187440 19 1 0 -1.036565 1.066244 1.063648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370904 0.000000 3 C 2.484568 1.470287 0.000000 4 C 2.928459 2.483863 1.361910 0.000000 5 H 2.647513 2.183567 3.485804 4.655464 0.000000 6 H 1.081070 2.157139 3.476021 4.001872 2.450930 7 C 2.450148 1.464109 2.514468 3.780741 1.090627 8 C 3.771207 2.504560 1.465872 2.447861 3.915052 9 C 4.213621 2.855396 2.464259 3.685340 3.434653 10 C 3.684188 2.461856 2.871437 4.229140 2.133551 11 H 4.648319 3.479081 2.185648 2.646539 5.004598 12 H 5.299574 3.944137 3.464383 4.579921 4.304610 13 H 4.579566 3.462357 3.958172 5.315133 2.496240 14 S 3.147914 3.224336 2.864016 2.430135 4.968179 15 O 2.154021 2.626686 2.982786 2.991028 3.983506 16 O 4.218565 4.454801 3.910312 3.024880 6.316981 17 H 4.012012 3.477429 2.142890 1.083589 5.605371 18 H 2.713839 2.785748 2.157457 1.086310 4.929290 19 H 1.083563 2.163115 2.779437 2.694760 3.718077 6 7 8 9 10 6 H 0.000000 7 C 2.703633 0.000000 8 C 4.639363 2.824609 0.000000 9 C 4.854240 2.430329 1.351741 0.000000 10 C 4.037993 1.351431 2.438238 1.451189 0.000000 11 H 5.587581 3.914211 1.089637 2.131297 3.438410 12 H 5.910931 3.390809 2.135685 1.089960 2.180570 13 H 4.755420 2.137272 3.396699 2.182107 1.087939 14 S 3.873413 4.324785 3.760442 4.657621 4.910830 15 O 2.602550 3.606923 4.065484 4.678871 4.489899 16 O 4.949962 5.674822 4.804598 5.863864 6.257964 17 H 5.084574 4.656318 2.695197 4.042331 4.877014 18 H 3.741282 4.228022 3.455880 4.610737 4.934651 19 H 1.813787 3.456692 4.219849 4.922530 4.611787 11 12 13 14 15 11 H 0.000000 12 H 2.488776 0.000000 13 H 4.305203 2.461789 0.000000 14 S 4.072230 5.515302 5.880478 0.000000 15 O 4.699983 5.647252 5.385001 1.445904 0.000000 16 O 4.872856 6.668870 7.254669 1.425101 2.599061 17 H 2.432583 4.757570 5.935966 2.956309 3.854657 18 H 3.721427 5.567381 6.016754 2.539953 2.901759 19 H 4.925571 6.005403 5.568433 2.967554 2.209556 16 17 18 19 16 O 0.000000 17 H 3.205523 0.000000 18 H 2.865973 1.804027 0.000000 19 H 3.717058 3.724976 2.097766 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 0.007433 1.837981 0.837419 2 6 0 0.899495 0.838577 0.546227 3 6 0 0.564107 -0.581054 0.730369 4 6 0 -0.618728 -0.990276 1.267245 5 1 0 2.398621 2.222356 -0.232067 6 1 0 0.166304 2.867290 0.547599 7 6 0 2.149233 1.164330 -0.143452 8 6 0 1.476806 -1.564411 0.139802 9 6 0 2.606079 -1.195155 -0.504865 10 6 0 2.958687 0.205523 -0.645288 11 1 0 1.208397 -2.614359 0.253273 12 1 0 3.279968 -1.930386 -0.944549 13 1 0 3.883373 0.446050 -1.165589 14 16 0 -1.937245 -0.174463 -0.603990 15 8 0 -1.424753 1.177326 -0.629613 16 8 0 -3.226112 -0.652816 -0.228607 17 1 0 -0.849173 -2.038553 1.416165 18 1 0 -1.269158 -0.336350 1.841172 19 1 0 -0.874163 1.686195 1.448858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9123295 0.7053200 0.6082443 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 337.0693584523 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 0.018691 0.002580 0.009746 Ang= 2.43 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) = -0.324479620929E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 0.9999 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 0.009956179 -0.009955366 0.002761766 2 6 -0.006786456 0.007493322 -0.000324393 3 6 -0.000116602 0.002109834 -0.002384048 4 6 0.002195138 0.002124802 0.005170002 5 1 -0.000102333 0.000053861 -0.000409328 6 1 0.000095589 -0.000169317 -0.000276349 7 6 0.000047162 -0.000530862 0.001046552 8 6 0.001993551 -0.000604107 0.002177891 9 6 -0.000620773 -0.000148051 -0.000510963 10 6 0.000161883 0.000283481 0.000145423 11 1 -0.000059715 0.000026400 0.000165119 12 1 0.000151099 -0.000068663 0.000269759 13 1 0.000051836 -0.000049184 0.000315466 14 16 -0.003603408 0.003546034 -0.004432698 15 8 -0.003952976 -0.005403478 -0.003297675 16 8 0.001425168 0.000277654 0.000307467 17 1 -0.002154660 0.001494955 -0.002690383 18 1 0.001095325 -0.002018460 0.001285930 19 1 0.000223994 0.001537144 0.000680461 ------------------------------------------------------------------- Cartesian Forces: Max 0.009956179 RMS 0.002941540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013764164 RMS 0.002791087 Search for a saddle point. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.49357 0.00418 0.00690 0.01035 0.01254 Eigenvalues --- 0.01559 0.01708 0.01856 0.02149 0.02574 Eigenvalues --- 0.02762 0.03059 0.03128 0.03587 0.04355 Eigenvalues --- 0.05473 0.06756 0.07840 0.08835 0.09515 Eigenvalues --- 0.10699 0.10920 0.11086 0.11119 0.11696 Eigenvalues --- 0.13740 0.13971 0.15169 0.15686 0.16000 Eigenvalues --- 0.16377 0.23658 0.23839 0.24693 0.25005 Eigenvalues --- 0.25552 0.26337 0.26494 0.27600 0.28149 Eigenvalues --- 0.33140 0.35912 0.38215 0.44113 0.46849 Eigenvalues --- 0.48209 0.52469 0.52853 0.53691 0.68468 Eigenvalues --- 0.91651 Eigenvectors required to have negative eigenvalues: R3 A29 A2 R18 A7 1 0.50760 0.47262 0.31726 -0.28123 0.22524 R7 A4 A8 D21 A1 1 -0.21081 -0.20117 -0.16631 0.13354 -0.12903 RFO step: Lambda0=6.257861532D-04 Lambda=-3.24359294D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10559058 RMS(Int)= 0.00363250 Iteration 2 RMS(Cart)= 0.00820735 RMS(Int)= 0.00099009 Iteration 3 RMS(Cart)= 0.00001769 RMS(Int)= 0.00099003 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59063 -0.01053 0.00000 -0.05016 -0.05016 2.54048 R2 2.04293 -0.00012 0.00000 0.00878 0.00878 2.05171 R3 4.07051 0.00968 0.00000 -0.04390 -0.04390 4.02661 R4 2.04764 -0.00029 0.00000 -0.00391 -0.00391 2.04373 R5 2.77844 -0.00354 0.00000 -0.01857 -0.01792 2.76052 R6 2.76677 -0.00040 0.00000 -0.00616 -0.00561 2.76115 R7 2.57364 -0.00063 0.00000 0.02066 0.02066 2.59430 R8 2.77010 0.00042 0.00000 -0.00704 -0.00696 2.76314 R9 2.04769 -0.00121 0.00000 -0.00620 -0.00620 2.04149 R10 2.05283 -0.00106 0.00000 -0.00484 -0.00484 2.04799 R11 2.06099 0.00002 0.00000 -0.00053 -0.00053 2.06046 R12 2.55383 0.00004 0.00000 0.00250 0.00238 2.55622 R13 2.55442 -0.00033 0.00000 0.00276 0.00220 2.55662 R14 2.05912 -0.00002 0.00000 -0.00019 -0.00019 2.05892 R15 2.74235 0.00028 0.00000 -0.00185 -0.00251 2.73984 R16 2.05973 0.00004 0.00000 0.00090 0.00090 2.06063 R17 2.05591 -0.00009 0.00000 -0.00041 -0.00041 2.05550 R18 2.73236 -0.00257 0.00000 -0.02159 -0.02159 2.71077 R19 2.69305 -0.00135 0.00000 0.00456 0.00456 2.69761 A1 2.14306 -0.00186 0.00000 -0.04618 -0.04591 2.09714 A2 1.63523 0.00945 0.00000 0.04642 0.04615 1.68138 A3 2.14977 0.00211 0.00000 0.03183 0.03153 2.18130 A4 1.77946 -0.00631 0.00000 -0.05072 -0.05049 1.72897 A5 1.98692 -0.00050 0.00000 0.01455 0.01458 2.00150 A6 1.36984 -0.00073 0.00000 0.00824 0.00740 1.37724 A7 2.12805 -0.00108 0.00000 -0.01326 -0.01853 2.10952 A8 2.08667 0.00101 0.00000 0.02350 0.01816 2.10483 A9 2.05843 0.00024 0.00000 0.01251 0.01023 2.06866 A10 2.13840 -0.00303 0.00000 -0.01153 -0.01291 2.12549 A11 2.04343 0.00084 0.00000 -0.00013 0.00074 2.04417 A12 2.09210 0.00238 0.00000 0.01996 0.01859 2.11069 A13 2.12889 0.00137 0.00000 -0.00417 -0.00456 2.12432 A14 2.15007 0.00055 0.00000 -0.01268 -0.01307 2.13700 A15 1.96320 -0.00151 0.00000 0.00333 0.00292 1.96611 A16 2.03678 0.00015 0.00000 0.00771 0.00710 2.04388 A17 2.12743 -0.00014 0.00000 -0.01073 -0.00953 2.11790 A18 2.11898 -0.00001 0.00000 0.00303 0.00242 2.12140 A19 2.12827 -0.00052 0.00000 -0.00561 -0.00541 2.12287 A20 2.03876 0.00013 0.00000 0.00082 0.00065 2.03941 A21 2.11609 0.00039 0.00000 0.00462 0.00445 2.12054 A22 2.10924 -0.00031 0.00000 0.00338 0.00285 2.11209 A23 2.12308 0.00014 0.00000 -0.00251 -0.00230 2.12078 A24 2.05083 0.00017 0.00000 -0.00074 -0.00053 2.05029 A25 2.09823 -0.00014 0.00000 -0.00053 -0.00060 2.09763 A26 2.12918 0.00006 0.00000 -0.00013 -0.00017 2.12902 A27 2.05577 0.00008 0.00000 0.00073 0.00069 2.05646 A28 2.26405 0.00063 0.00000 -0.00371 -0.00371 2.26034 A29 2.10638 0.01376 0.00000 0.01026 0.01026 2.11664 D1 -2.94695 -0.00311 0.00000 0.01484 0.01518 -2.93177 D2 0.03968 -0.00171 0.00000 0.19043 0.19025 0.22992 D3 -1.08351 -0.00475 0.00000 -0.02688 -0.02705 -1.11056 D4 1.90312 -0.00334 0.00000 0.14871 0.14802 2.05113 D5 0.28920 0.00042 0.00000 0.01125 0.01185 0.30106 D6 -3.00735 0.00183 0.00000 0.18684 0.18692 -2.82043 D7 0.97721 0.00008 0.00000 0.01088 0.01139 0.98860 D8 -3.13067 -0.00043 0.00000 -0.03484 -0.03502 3.11749 D9 -1.17167 -0.00021 0.00000 -0.01186 -0.01219 -1.18385 D10 -0.06416 -0.00078 0.00000 0.08271 0.08191 0.01775 D11 2.93130 0.00091 0.00000 0.14950 0.14778 3.07908 D12 -3.05319 -0.00223 0.00000 -0.09114 -0.09035 3.13965 D13 -0.05773 -0.00054 0.00000 -0.02435 -0.02448 -0.08221 D14 0.19225 -0.00086 0.00000 -0.13513 -0.13665 0.05559 D15 -2.95132 -0.00067 0.00000 -0.13090 -0.13262 -3.08395 D16 -3.09817 0.00037 0.00000 0.03117 0.03181 -3.06636 D17 0.04144 0.00056 0.00000 0.03539 0.03584 0.07728 D18 -3.12111 -0.00224 0.00000 -0.02822 -0.02833 3.13375 D19 -0.30637 -0.00091 0.00000 -0.08005 -0.08003 -0.38639 D20 0.17056 -0.00383 0.00000 -0.09510 -0.09511 0.07544 D21 2.98530 -0.00251 0.00000 -0.14692 -0.14681 2.83849 D22 0.04193 0.00011 0.00000 -0.00380 -0.00414 0.03779 D23 -3.11068 -0.00026 0.00000 -0.02137 -0.02147 -3.13215 D24 3.04145 0.00128 0.00000 0.05841 0.05838 3.09984 D25 -0.11115 0.00091 0.00000 0.04084 0.04105 -0.07010 D26 -0.00521 -0.00014 0.00000 -0.01772 -0.01811 -0.02333 D27 3.13218 0.00002 0.00000 0.00048 0.00045 3.13262 D28 3.13431 0.00005 0.00000 -0.01329 -0.01390 3.12041 D29 -0.01148 0.00022 0.00000 0.00490 0.00466 -0.00682 D30 -0.00612 0.00034 0.00000 0.02215 0.02247 0.01634 D31 -3.13868 -0.00027 0.00000 0.00543 0.00563 -3.13305 D32 -3.13622 0.00072 0.00000 0.04052 0.04063 -3.09559 D33 0.01441 0.00012 0.00000 0.02380 0.02379 0.03820 D34 -0.01343 -0.00029 0.00000 -0.01149 -0.01134 -0.02477 D35 3.13219 -0.00045 0.00000 -0.02893 -0.02913 3.10305 D36 3.11949 0.00029 0.00000 0.00455 0.00483 3.12432 D37 -0.01808 0.00013 0.00000 -0.01289 -0.01296 -0.03104 D38 1.87598 -0.00120 0.00000 -0.05050 -0.05050 1.82548 Item Value Threshold Converged? Maximum Force 0.013764 0.000450 NO RMS Force 0.002791 0.000300 NO Maximum Displacement 0.359160 0.001800 NO RMS Displacement 0.102608 0.001200 NO Predicted change in Energy=-1.680628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115378 1.307755 0.508760 2 6 0 0.864569 0.472182 0.122972 3 6 0 0.664222 -0.974759 0.136326 4 6 0 -0.528464 -1.536054 0.519924 5 1 0 2.312352 2.070951 -0.228360 6 1 0 -0.032273 2.372648 0.314131 7 6 0 2.163992 0.992848 -0.295753 8 6 0 1.754813 -1.803476 -0.375372 9 6 0 2.918376 -1.260760 -0.801916 10 6 0 3.138277 0.171359 -0.749297 11 1 0 1.597076 -2.881528 -0.371777 12 1 0 3.727449 -1.880003 -1.190495 13 1 0 4.106335 0.548579 -1.071341 14 16 0 -1.913908 -0.565713 -1.231054 15 8 0 -1.487777 0.790174 -1.036843 16 8 0 -3.156730 -1.183705 -0.897470 17 1 0 -0.677774 -2.605994 0.522576 18 1 0 -1.242156 -1.013508 1.146105 19 1 0 -0.982485 1.020921 1.087969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344362 0.000000 3 C 2.440564 1.460806 0.000000 4 C 2.873676 2.476110 1.372844 0.000000 5 H 2.649469 2.185309 3.482194 4.651951 0.000000 6 H 1.085718 2.110127 3.423719 3.945441 2.425404 7 C 2.437608 1.461138 2.511470 3.782856 1.090347 8 C 3.736183 2.493893 1.462189 2.467068 3.917097 9 C 4.185547 2.841941 2.458313 3.701858 3.434608 10 C 3.668838 2.453792 2.866856 4.239242 2.135878 11 H 4.610632 3.468243 2.182694 2.668960 5.005919 12 H 5.274143 3.931164 3.458797 4.599633 4.305605 13 H 4.571206 3.455614 3.953120 5.325334 2.499322 14 S 3.125947 3.260451 2.946830 2.434532 5.081207 15 O 2.130789 2.641935 3.020333 2.958909 4.090845 16 O 4.175485 4.467002 3.963845 3.006816 6.399324 17 H 3.953974 3.466074 2.147340 1.080311 5.601658 18 H 2.657837 2.773511 2.157645 1.083750 4.902812 19 H 1.081495 2.154980 2.756811 2.658370 3.700167 6 7 8 9 10 6 H 0.000000 7 C 2.664467 0.000000 8 C 4.594464 2.827224 0.000000 9 C 4.811813 2.429825 1.352907 0.000000 10 C 4.003615 1.352693 2.440034 1.449859 0.000000 11 H 5.543609 3.916371 1.089536 2.134886 3.440630 12 H 5.872346 3.390905 2.135784 1.090437 2.179419 13 H 4.730205 2.138132 3.397969 2.181180 1.087724 14 S 3.816033 4.464658 3.965321 4.900839 5.128347 15 O 2.539261 3.731717 4.204635 4.865769 4.676108 16 O 4.886497 5.780098 4.977947 6.076346 6.440906 17 H 5.024638 4.658000 2.714374 4.061555 4.888108 18 H 3.690806 4.207881 3.452646 4.600646 4.917789 19 H 1.824525 3.437410 4.196592 4.898413 4.591076 11 12 13 14 15 11 H 0.000000 12 H 2.492356 0.000000 13 H 4.307134 2.460846 0.000000 14 S 4.292827 5.792574 6.124581 0.000000 15 O 4.841489 5.861060 5.599433 1.434480 0.000000 16 O 5.075197 6.925504 7.468812 1.427515 2.588634 17 H 2.459823 4.782014 5.948076 2.960742 3.823852 18 H 3.722190 5.559450 5.996961 2.510509 2.842333 19 H 4.900418 5.982494 5.548136 2.960206 2.196222 16 17 18 19 16 O 0.000000 17 H 3.191341 0.000000 18 H 2.805487 1.800924 0.000000 19 H 3.678272 3.683345 2.051758 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 -0.008252 1.729944 0.844697 2 6 0 0.885892 0.804835 0.454840 3 6 0 0.601105 -0.620596 0.599751 4 6 0 -0.588410 -1.071457 1.115967 5 1 0 2.393845 2.273569 -0.132077 6 1 0 0.122505 2.769264 0.559215 7 6 0 2.176364 1.205582 -0.101046 8 6 0 1.595655 -1.555699 0.075874 9 6 0 2.751639 -1.124654 -0.479338 10 6 0 3.060285 0.289732 -0.558955 11 1 0 1.374539 -2.617647 0.178161 12 1 0 3.488478 -1.823478 -0.876539 13 1 0 4.020227 0.576903 -0.982262 14 16 0 -2.049263 -0.147201 -0.598268 15 8 0 -1.528627 1.188462 -0.546532 16 8 0 -3.296062 -0.654953 -0.123422 17 1 0 -0.800733 -2.125960 1.216029 18 1 0 -1.217079 -0.457150 1.749935 19 1 0 -0.841728 1.545508 1.508725 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0394983 0.6693555 0.5753154 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 336.1993437212 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 -0.020807 -0.002680 -0.007866 Ang= -2.57 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) = -0.205412755707E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9999 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 -0.010767729 0.018724992 0.005099982 2 6 0.016922372 -0.011352657 0.005111716 3 6 -0.008604231 -0.009043394 0.002047553 4 6 0.012853600 0.004368083 0.001237837 5 1 -0.000157008 -0.000074834 -0.000370394 6 1 -0.002942540 0.001645021 0.003010431 7 6 0.001246569 -0.000894820 -0.007077333 8 6 0.000679599 -0.001271800 -0.000717511 9 6 -0.000404850 -0.001802490 -0.000377244 10 6 -0.000115995 0.001548453 0.000643398 11 1 -0.000103991 0.000060592 -0.000861672 12 1 0.000107483 -0.000007258 0.000522023 13 1 0.000157257 -0.000012865 0.000309886 14 16 -0.006490903 -0.008334902 -0.002382771 15 8 -0.000599622 0.005485028 -0.002770467 16 8 0.002654927 0.000763957 -0.001048204 17 1 -0.002050150 0.000406321 -0.002484454 18 1 -0.000822378 -0.001266513 0.000264978 19 1 -0.001562409 0.001059084 -0.000157757 ------------------------------------------------------------------- Cartesian Forces: Max 0.018724992 RMS 0.005203877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026891034 RMS 0.003793630 Search for a saddle point. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.49134 0.00049 0.00921 0.01114 0.01331 Eigenvalues --- 0.01566 0.01712 0.01919 0.02146 0.02636 Eigenvalues --- 0.02763 0.03060 0.03154 0.03641 0.04315 Eigenvalues --- 0.05441 0.06921 0.07899 0.08897 0.09508 Eigenvalues --- 0.10845 0.10925 0.11113 0.11200 0.11734 Eigenvalues --- 0.13934 0.14060 0.15218 0.15727 0.16062 Eigenvalues --- 0.16470 0.23698 0.23848 0.24725 0.25057 Eigenvalues --- 0.25563 0.26344 0.26496 0.27606 0.28149 Eigenvalues --- 0.33277 0.37796 0.38004 0.44592 0.46951 Eigenvalues --- 0.48312 0.52482 0.52941 0.53810 0.68522 Eigenvalues --- 0.91894 Eigenvectors required to have negative eigenvalues: R3 A29 A2 R18 A7 1 0.49864 0.47653 0.31517 -0.28936 0.22667 R7 A4 A8 A1 D21 1 -0.20797 -0.19577 -0.17102 -0.13001 0.12773 RFO step: Lambda0=1.341185100D-04 Lambda=-4.47747547D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04367747 RMS(Int)= 0.00160891 Iteration 2 RMS(Cart)= 0.00201303 RMS(Int)= 0.00041041 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00041040 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54048 0.02689 0.00000 0.07275 0.07275 2.61323 R2 2.05171 0.00085 0.00000 -0.01464 -0.01464 2.03707 R3 4.02661 0.00786 0.00000 0.03073 0.03073 4.05734 R4 2.04373 0.00089 0.00000 0.00528 0.00528 2.04901 R5 2.76052 0.00691 0.00000 0.00593 0.00593 2.76646 R6 2.76115 0.00285 0.00000 -0.00159 -0.00159 2.75956 R7 2.59430 -0.01038 0.00000 -0.02648 -0.02648 2.56782 R8 2.76314 0.00135 0.00000 0.00277 0.00278 2.76592 R9 2.04149 -0.00013 0.00000 0.00219 0.00219 2.04368 R10 2.04799 0.00008 0.00000 -0.00394 -0.00394 2.04405 R11 2.06046 -0.00012 0.00000 0.00001 0.00001 2.06047 R12 2.55622 -0.00010 0.00000 0.00038 0.00037 2.55659 R13 2.55662 -0.00077 0.00000 -0.00066 -0.00066 2.55596 R14 2.05892 -0.00005 0.00000 -0.00001 -0.00001 2.05891 R15 2.73984 0.00136 0.00000 -0.00115 -0.00115 2.73869 R16 2.06063 -0.00010 0.00000 -0.00061 -0.00061 2.06002 R17 2.05550 0.00004 0.00000 0.00000 0.00000 2.05550 R18 2.71077 0.00876 0.00000 0.05771 0.05771 2.76848 R19 2.69761 -0.00289 0.00000 -0.00687 -0.00687 2.69074 A1 2.09714 0.00393 0.00000 0.06514 0.06533 2.16247 A2 1.68138 -0.00039 0.00000 -0.04655 -0.04780 1.63358 A3 2.18130 -0.00104 0.00000 -0.07790 -0.07841 2.10289 A4 1.72897 -0.00169 0.00000 0.07064 0.07038 1.79935 A5 2.00150 -0.00291 0.00000 0.01192 0.01210 2.01360 A6 1.37724 0.00161 0.00000 -0.02353 -0.02603 1.35122 A7 2.10952 0.00229 0.00000 0.01509 0.01504 2.12456 A8 2.10483 0.00117 0.00000 -0.01090 -0.01094 2.09389 A9 2.06866 -0.00342 0.00000 -0.00453 -0.00459 2.06407 A10 2.12549 0.00058 0.00000 0.01696 0.01695 2.14244 A11 2.04417 0.00109 0.00000 -0.00093 -0.00093 2.04324 A12 2.11069 -0.00169 0.00000 -0.01643 -0.01642 2.09426 A13 2.12432 0.00091 0.00000 -0.00446 -0.00479 2.11953 A14 2.13700 0.00160 0.00000 0.02308 0.02275 2.15975 A15 1.96611 -0.00155 0.00000 -0.00426 -0.00460 1.96152 A16 2.04388 -0.00063 0.00000 -0.00272 -0.00271 2.04118 A17 2.11790 0.00124 0.00000 0.00580 0.00577 2.12368 A18 2.12140 -0.00062 0.00000 -0.00309 -0.00309 2.11831 A19 2.12287 0.00008 0.00000 0.00369 0.00369 2.12656 A20 2.03941 0.00019 0.00000 -0.00081 -0.00081 2.03860 A21 2.12054 -0.00027 0.00000 -0.00286 -0.00286 2.11768 A22 2.11209 0.00008 0.00000 -0.00271 -0.00273 2.10935 A23 2.12078 -0.00006 0.00000 0.00106 0.00106 2.12184 A24 2.05029 -0.00001 0.00000 0.00169 0.00169 2.05199 A25 2.09763 0.00096 0.00000 -0.00035 -0.00037 2.09725 A26 2.12902 -0.00049 0.00000 -0.00038 -0.00037 2.12865 A27 2.05646 -0.00047 0.00000 0.00069 0.00071 2.05716 A28 2.26034 0.00164 0.00000 -0.00048 -0.00048 2.25986 A29 2.11664 0.00700 0.00000 0.00299 0.00299 2.11963 D1 -2.93177 -0.00056 0.00000 -0.08997 -0.09012 -3.02189 D2 0.22992 -0.00309 0.00000 -0.07005 -0.07015 0.15977 D3 -1.11056 -0.00178 0.00000 -0.01828 -0.01928 -1.12984 D4 2.05113 -0.00431 0.00000 0.00164 0.00069 2.05182 D5 0.30106 -0.00009 0.00000 -0.07916 -0.07808 0.22297 D6 -2.82043 -0.00262 0.00000 -0.05924 -0.05811 -2.87855 D7 0.98860 -0.00222 0.00000 -0.01268 -0.01180 0.97680 D8 3.11749 0.00137 0.00000 0.05927 0.05919 -3.10651 D9 -1.18385 -0.00122 0.00000 0.05918 0.05837 -1.12548 D10 0.01775 -0.00188 0.00000 0.03746 0.03759 0.05533 D11 3.07908 -0.00230 0.00000 0.03109 0.03119 3.11027 D12 3.13965 0.00065 0.00000 0.01786 0.01787 -3.12567 D13 -0.08221 0.00023 0.00000 0.01150 0.01147 -0.07074 D14 0.05559 0.00156 0.00000 -0.04309 -0.04295 0.01265 D15 -3.08395 0.00145 0.00000 -0.03859 -0.03844 -3.12238 D16 -3.06636 -0.00098 0.00000 -0.02386 -0.02389 -3.09025 D17 0.07728 -0.00109 0.00000 -0.01936 -0.01938 0.05790 D18 3.13375 -0.00301 0.00000 -0.11792 -0.11796 3.01578 D19 -0.38639 -0.00022 0.00000 -0.07188 -0.07183 -0.45823 D20 0.07544 -0.00270 0.00000 -0.11210 -0.11215 -0.03670 D21 2.83849 0.00009 0.00000 -0.06606 -0.06602 2.77247 D22 0.03779 0.00072 0.00000 -0.00122 -0.00123 0.03656 D23 -3.13215 0.00049 0.00000 -0.00061 -0.00063 -3.13278 D24 3.09984 0.00041 0.00000 -0.00590 -0.00583 3.09401 D25 -0.07010 0.00018 0.00000 -0.00529 -0.00523 -0.07533 D26 -0.02333 0.00096 0.00000 0.01646 0.01652 -0.00681 D27 3.13262 0.00052 0.00000 0.01943 0.01946 -3.13110 D28 3.12041 0.00084 0.00000 0.02116 0.02123 -3.14154 D29 -0.00682 0.00040 0.00000 0.02413 0.02417 0.01735 D30 0.01634 -0.00067 0.00000 -0.00182 -0.00181 0.01453 D31 -3.13305 -0.00063 0.00000 0.00366 0.00367 -3.12938 D32 -3.09559 -0.00044 0.00000 -0.00250 -0.00248 -3.09807 D33 0.03820 -0.00040 0.00000 0.00298 0.00301 0.04121 D34 -0.02477 -0.00023 0.00000 -0.00597 -0.00595 -0.03072 D35 3.10305 0.00019 0.00000 -0.00883 -0.00878 3.09427 D36 3.12432 -0.00027 0.00000 -0.01123 -0.01122 3.11310 D37 -0.03104 0.00015 0.00000 -0.01409 -0.01406 -0.04510 D38 1.82548 0.00035 0.00000 0.01646 0.01646 1.84194 Item Value Threshold Converged? Maximum Force 0.026891 0.000450 NO RMS Force 0.003794 0.000300 NO Maximum Displacement 0.197603 0.001800 NO RMS Displacement 0.043563 0.001200 NO Predicted change in Energy=-2.409979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119460 1.366264 0.526743 2 6 0 0.861408 0.484063 0.112112 3 6 0 0.657677 -0.965237 0.146135 4 6 0 -0.517533 -1.533760 0.523082 5 1 0 2.303839 2.070049 -0.298568 6 1 0 -0.050147 2.436567 0.418698 7 6 0 2.158578 0.989827 -0.328363 8 6 0 1.748477 -1.803108 -0.354290 9 6 0 2.913641 -1.272362 -0.790308 10 6 0 3.134972 0.159600 -0.761595 11 1 0 1.588902 -2.880712 -0.334847 12 1 0 3.718932 -1.899801 -1.172634 13 1 0 4.106138 0.530469 -1.081657 14 16 0 -1.891335 -0.586026 -1.230253 15 8 0 -1.475810 0.805953 -1.040480 16 8 0 -3.133850 -1.209842 -0.922952 17 1 0 -0.684062 -2.598413 0.431657 18 1 0 -1.227173 -1.061475 1.188933 19 1 0 -0.982677 1.009862 1.077672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382860 0.000000 3 C 2.486906 1.463945 0.000000 4 C 2.927220 2.478303 1.358832 0.000000 5 H 2.654964 2.182800 3.481462 4.650021 0.000000 6 H 1.077973 2.176511 3.485338 3.999106 2.487982 7 C 2.462188 1.460296 2.510005 3.775582 1.090353 8 C 3.782900 2.497114 1.463660 2.444817 3.913168 9 C 4.230446 2.847990 2.461834 3.683242 3.432984 10 C 3.702322 2.457180 2.868140 4.225951 2.134243 11 H 4.658074 3.471417 2.183476 2.643367 5.002248 12 H 5.318677 3.936855 3.461769 4.577890 4.304206 13 H 4.597954 3.457674 3.954300 5.311738 2.496360 14 S 3.168282 3.244168 2.921593 2.420685 5.051956 15 O 2.147050 2.625770 3.016113 2.972756 4.053903 16 O 4.221905 4.461251 3.946956 3.006835 6.380910 17 H 4.005806 3.462982 2.132850 1.081469 5.590646 18 H 2.749444 2.812544 2.156234 1.081665 4.948449 19 H 1.084291 2.146956 2.731216 2.644607 3.717421 6 7 8 9 10 6 H 0.000000 7 C 2.744016 0.000000 8 C 4.669840 2.823002 0.000000 9 C 4.899172 2.429199 1.352557 0.000000 10 C 4.089334 1.352890 2.437312 1.449250 0.000000 11 H 5.614960 3.912243 1.089528 2.132878 3.437433 12 H 5.961744 3.390789 2.135821 1.090114 2.179701 13 H 4.812377 2.138095 3.396058 2.181085 1.087725 14 S 3.904495 4.438300 3.936601 4.873644 5.102878 15 O 2.611632 3.708058 4.204056 4.863051 4.664211 16 O 4.960398 5.762107 4.951006 6.049269 6.418687 17 H 5.074745 4.640441 2.677213 4.024311 4.859579 18 H 3.770272 4.239497 3.433082 4.594366 4.931926 19 H 1.827388 3.441630 4.174030 4.886634 4.589214 11 12 13 14 15 11 H 0.000000 12 H 2.490201 0.000000 13 H 4.304690 2.462604 0.000000 14 S 4.263729 5.762328 6.102321 0.000000 15 O 4.845811 5.858662 5.588894 1.465019 0.000000 16 O 5.044013 6.891953 7.447906 1.423877 2.612726 17 H 2.415283 4.737950 5.918280 2.875613 3.792592 18 H 3.682636 5.544704 6.011162 2.553355 2.918799 19 H 4.872864 5.969518 5.548743 2.949413 2.184337 16 17 18 19 16 O 0.000000 17 H 3.124829 0.000000 18 H 2.849121 1.797390 0.000000 19 H 3.682001 3.677792 2.088683 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 -0.006253 1.795310 0.851989 2 6 0 0.880362 0.816912 0.440950 3 6 0 0.589422 -0.607406 0.613598 4 6 0 -0.584701 -1.061126 1.125454 5 1 0 2.381475 2.261161 -0.211294 6 1 0 0.121162 2.846159 0.648251 7 6 0 2.166702 1.194692 -0.137907 8 6 0 1.581209 -1.556204 0.105228 9 6 0 2.738172 -1.144074 -0.461337 10 6 0 3.050622 0.266799 -0.571513 11 1 0 1.356360 -2.615139 0.228394 12 1 0 3.468763 -1.854386 -0.848688 13 1 0 4.013979 0.542669 -0.994579 14 16 0 -2.034021 -0.163671 -0.593197 15 8 0 -1.517843 1.206860 -0.554654 16 8 0 -3.284221 -0.673277 -0.140730 17 1 0 -0.824654 -2.115566 1.137898 18 1 0 -1.206881 -0.489058 1.800458 19 1 0 -0.842584 1.544803 1.495016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9991482 0.6750091 0.5770989 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 335.7960823732 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005398 0.000371 0.000528 Ang= 0.62 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) = -0.193331039924E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 0.9999 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 0.013834776 -0.020629988 -0.004996538 2 6 -0.006944206 0.016524879 0.017224122 3 6 0.005212464 0.003941607 -0.003514916 4 6 -0.004610949 -0.002038975 0.001659554 5 1 -0.000031525 0.000077209 0.000099873 6 1 0.000220712 -0.000501031 -0.001389868 7 6 -0.001732961 -0.000072382 -0.005098661 8 6 0.000959268 -0.000759230 -0.001959339 9 6 -0.000174005 -0.000879778 -0.000315817 10 6 0.000145973 0.000973220 0.000562987 11 1 -0.000171046 -0.000026198 -0.000794838 12 1 0.000327357 -0.000071111 0.000753126 13 1 -0.000087332 0.000041063 -0.000222579 14 16 0.005144527 0.017002757 0.000087128 15 8 -0.007727826 -0.017749298 -0.004274103 16 8 -0.000356775 0.000131067 0.000408824 17 1 -0.001052783 -0.000906986 0.001294226 18 1 -0.001458923 0.000677620 -0.000469205 19 1 -0.001496746 0.004265554 0.000946025 ------------------------------------------------------------------- Cartesian Forces: Max 0.020629988 RMS 0.006098585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020738652 RMS 0.003383503 Search for a saddle point. Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.48530 -0.00759 0.00923 0.01108 0.01311 Eigenvalues --- 0.01631 0.01801 0.01879 0.02140 0.02762 Eigenvalues --- 0.02776 0.03075 0.03201 0.03559 0.04440 Eigenvalues --- 0.05572 0.06972 0.07856 0.08891 0.09509 Eigenvalues --- 0.10907 0.10970 0.11117 0.11371 0.11724 Eigenvalues --- 0.13885 0.14118 0.15283 0.15719 0.16044 Eigenvalues --- 0.16592 0.23685 0.23861 0.24770 0.25230 Eigenvalues --- 0.25571 0.26361 0.26496 0.27605 0.28149 Eigenvalues --- 0.33285 0.37940 0.41057 0.45616 0.46913 Eigenvalues --- 0.48527 0.52481 0.53113 0.54564 0.68514 Eigenvalues --- 0.91976 Eigenvectors required to have negative eigenvalues: R3 A29 A2 R18 A7 1 -0.50198 -0.47836 -0.31189 0.27797 -0.22947 R7 A4 A8 A1 D7 1 0.21416 0.19368 0.17474 0.12780 -0.11610 RFO step: Lambda0=1.517223464D-04 Lambda=-7.59637696D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10399906 RMS(Int)= 0.01447239 Iteration 2 RMS(Cart)= 0.01849566 RMS(Int)= 0.00123544 Iteration 3 RMS(Cart)= 0.00041942 RMS(Int)= 0.00116595 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00116595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61323 -0.02074 0.00000 0.01706 0.01706 2.63029 R2 2.03707 -0.00034 0.00000 0.01243 0.01243 2.04951 R3 4.05734 0.00478 0.00000 -0.05830 -0.05830 3.99904 R4 2.04901 0.00027 0.00000 -0.00795 -0.00795 2.04106 R5 2.76646 -0.00107 0.00000 0.00567 0.00622 2.77268 R6 2.75956 -0.00021 0.00000 -0.00459 -0.00411 2.75545 R7 2.56782 0.00780 0.00000 -0.02193 -0.02193 2.54589 R8 2.76592 0.00184 0.00000 0.00290 0.00288 2.76879 R9 2.04368 0.00095 0.00000 -0.00897 -0.00897 2.03471 R10 2.04405 0.00096 0.00000 0.00004 0.00004 2.04409 R11 2.06047 0.00008 0.00000 -0.00090 -0.00090 2.05957 R12 2.55659 0.00001 0.00000 0.00071 0.00069 2.55728 R13 2.55596 0.00013 0.00000 0.00002 -0.00049 2.55547 R14 2.05891 0.00004 0.00000 -0.00004 -0.00004 2.05887 R15 2.73869 0.00118 0.00000 0.00116 0.00064 2.73933 R16 2.06002 0.00002 0.00000 -0.00004 -0.00004 2.05998 R17 2.05550 0.00000 0.00000 -0.00039 -0.00039 2.05511 R18 2.76848 -0.01770 0.00000 -0.00051 -0.00051 2.76798 R19 2.69074 0.00034 0.00000 -0.00613 -0.00613 2.68461 A1 2.16247 -0.00315 0.00000 -0.02859 -0.02816 2.13431 A2 1.63358 0.00283 0.00000 0.05798 0.05612 1.68970 A3 2.10289 0.00498 0.00000 0.06580 0.06362 2.16651 A4 1.79935 -0.00246 0.00000 -0.11414 -0.11453 1.68482 A5 2.01360 -0.00184 0.00000 -0.03882 -0.03733 1.97627 A6 1.35122 0.00073 0.00000 0.08539 0.08187 1.43309 A7 2.12456 -0.00213 0.00000 -0.01939 -0.02393 2.10063 A8 2.09389 0.00170 0.00000 0.01401 0.00908 2.10296 A9 2.06407 0.00051 0.00000 0.01104 0.00859 2.07266 A10 2.14244 -0.00275 0.00000 -0.00194 -0.00273 2.13971 A11 2.04324 0.00021 0.00000 -0.01148 -0.01043 2.03281 A12 2.09426 0.00251 0.00000 0.01090 0.01017 2.10443 A13 2.11953 0.00167 0.00000 0.02444 0.02437 2.14390 A14 2.15975 -0.00032 0.00000 -0.00805 -0.00811 2.15164 A15 1.96152 -0.00114 0.00000 -0.01090 -0.01096 1.95055 A16 2.04118 -0.00001 0.00000 0.00253 0.00190 2.04308 A17 2.12368 -0.00012 0.00000 -0.00640 -0.00551 2.11816 A18 2.11831 0.00013 0.00000 0.00404 0.00343 2.12174 A19 2.12656 -0.00060 0.00000 0.00207 0.00211 2.12867 A20 2.03860 0.00044 0.00000 -0.00291 -0.00294 2.03567 A21 2.11768 0.00016 0.00000 0.00093 0.00091 2.11859 A22 2.10935 -0.00007 0.00000 0.00274 0.00226 2.11161 A23 2.12184 0.00004 0.00000 -0.00071 -0.00050 2.12134 A24 2.05199 0.00003 0.00000 -0.00205 -0.00184 2.05015 A25 2.09725 0.00013 0.00000 -0.00021 -0.00023 2.09702 A26 2.12865 -0.00009 0.00000 0.00082 0.00072 2.12937 A27 2.05716 -0.00003 0.00000 -0.00029 -0.00038 2.05678 A28 2.25986 -0.00102 0.00000 0.01305 0.01305 2.27291 A29 2.11963 0.00438 0.00000 0.00344 0.00344 2.12306 D1 -3.02189 0.00129 0.00000 0.17340 0.17272 -2.84917 D2 0.15977 -0.00132 0.00000 0.00447 0.00487 0.16464 D3 -1.12984 -0.00061 0.00000 0.06595 0.06410 -1.06575 D4 2.05182 -0.00321 0.00000 -0.10298 -0.10375 1.94807 D5 0.22297 0.00158 0.00000 0.19502 0.19593 0.41890 D6 -2.87855 -0.00103 0.00000 0.02608 0.02808 -2.85047 D7 0.97680 0.00201 0.00000 -0.02504 -0.02258 0.95423 D8 -3.10651 -0.00098 0.00000 -0.06409 -0.06310 3.11358 D9 -1.12548 -0.00243 0.00000 -0.07472 -0.07817 -1.20365 D10 0.05533 -0.00155 0.00000 -0.17282 -0.17198 -0.11664 D11 3.11027 -0.00168 0.00000 -0.20584 -0.20457 2.90570 D12 -3.12567 0.00104 0.00000 -0.00659 -0.00698 -3.13265 D13 -0.07074 0.00091 0.00000 -0.03961 -0.03957 -0.11031 D14 0.01265 0.00150 0.00000 0.24140 0.24291 0.25555 D15 -3.12238 0.00104 0.00000 0.21330 0.21502 -2.90736 D16 -3.09025 -0.00096 0.00000 0.07897 0.07845 -3.01180 D17 0.05790 -0.00141 0.00000 0.05087 0.05057 0.10848 D18 3.01578 0.00055 0.00000 0.23167 0.23174 -3.03566 D19 -0.45823 0.00114 0.00000 0.25080 0.25088 -0.20735 D20 -0.03670 0.00080 0.00000 0.26673 0.26665 0.22994 D21 2.77247 0.00139 0.00000 0.28585 0.28578 3.05825 D22 0.03656 0.00011 0.00000 0.01775 0.01787 0.05443 D23 -3.13278 0.00019 0.00000 0.02144 0.02137 -3.11141 D24 3.09401 -0.00029 0.00000 -0.01495 -0.01467 3.07934 D25 -0.07533 -0.00021 0.00000 -0.01126 -0.01117 -0.08650 D26 -0.00681 0.00084 0.00000 -0.03692 -0.03644 -0.04324 D27 -3.13110 0.00049 0.00000 -0.05988 -0.05977 3.09232 D28 -3.14154 0.00037 0.00000 -0.06624 -0.06557 3.07607 D29 0.01735 0.00002 0.00000 -0.08920 -0.08890 -0.07155 D30 0.01453 -0.00074 0.00000 -0.00419 -0.00443 0.01010 D31 -3.12938 -0.00049 0.00000 -0.01641 -0.01652 3.13729 D32 -3.09807 -0.00083 0.00000 -0.00798 -0.00803 -3.10610 D33 0.04121 -0.00058 0.00000 -0.02020 -0.02013 0.02108 D34 -0.03072 0.00027 0.00000 0.01332 0.01325 -0.01746 D35 3.09427 0.00061 0.00000 0.03536 0.03564 3.12991 D36 3.11310 0.00003 0.00000 0.02506 0.02487 3.13797 D37 -0.04510 0.00036 0.00000 0.04711 0.04726 0.00216 D38 1.84194 -0.00046 0.00000 0.01298 0.01298 1.85491 Item Value Threshold Converged? Maximum Force 0.020739 0.000450 NO RMS Force 0.003384 0.000300 NO Maximum Displacement 0.528198 0.001800 NO RMS Displacement 0.114630 0.001200 NO Predicted change in Energy=-4.002162D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147195 1.344433 0.525595 2 6 0 0.894952 0.470931 0.228477 3 6 0 0.668549 -0.978720 0.222416 4 6 0 -0.491601 -1.533784 0.623633 5 1 0 2.365719 2.047940 -0.102768 6 1 0 -0.102762 2.401583 0.287450 7 6 0 2.179613 0.982184 -0.234536 8 6 0 1.715553 -1.800710 -0.389854 9 6 0 2.860844 -1.262659 -0.866836 10 6 0 3.108312 0.163025 -0.780248 11 1 0 1.536914 -2.874993 -0.421912 12 1 0 3.637097 -1.881213 -1.317530 13 1 0 4.051216 0.539501 -1.169983 14 16 0 -1.802491 -0.604733 -1.301114 15 8 0 -1.406743 0.788331 -1.081448 16 8 0 -3.047377 -1.251224 -1.076371 17 1 0 -0.630179 -2.597959 0.711168 18 1 0 -1.262532 -0.984625 1.147208 19 1 0 -1.017372 1.074608 1.105739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391889 0.000000 3 C 2.480806 1.467237 0.000000 4 C 2.900407 2.469324 1.347227 0.000000 5 H 2.684120 2.181705 3.485226 4.639039 0.000000 6 H 1.084553 2.174012 3.467795 3.968795 2.524031 7 C 2.474482 1.458120 2.517392 3.768546 1.089878 8 C 3.768262 2.493205 1.465182 2.443345 3.913725 9 C 4.217119 2.840735 2.464396 3.678845 3.433513 10 C 3.701253 2.451794 2.874258 4.220120 2.136194 11 H 4.640856 3.468476 2.182902 2.647051 5.002403 12 H 5.303090 3.929641 3.463842 4.575475 4.304683 13 H 4.598865 3.452882 3.960582 5.305918 2.501047 14 S 3.142628 3.282209 2.926952 2.507233 5.083963 15 O 2.116199 2.667292 3.021485 3.022748 4.095839 16 O 4.208893 4.495598 3.945784 3.082506 6.413578 17 H 3.976200 3.460795 2.132489 1.076724 5.587689 18 H 2.656104 2.759972 2.141109 1.081684 4.891124 19 H 1.080083 2.188835 2.799777 2.704177 3.721984 6 7 8 9 10 6 H 0.000000 7 C 2.737956 0.000000 8 C 4.628637 2.825593 0.000000 9 C 4.852011 2.429650 1.352296 0.000000 10 C 4.057353 1.353256 2.438943 1.449591 0.000000 11 H 5.570815 3.914841 1.089505 2.133159 3.439076 12 H 5.908033 3.390601 2.135274 1.090093 2.178806 13 H 4.779853 2.138674 3.397133 2.180978 1.087519 14 S 3.801388 4.417357 3.825883 4.729499 4.997673 15 O 2.485323 3.690094 4.114628 4.739717 4.568090 16 O 4.886078 5.746148 4.843422 5.911947 6.322997 17 H 5.045109 4.648302 2.711146 4.057138 4.880949 18 H 3.681121 4.198323 3.449281 4.597380 4.912887 19 H 1.807476 3.467794 4.239473 4.939072 4.627007 11 12 13 14 15 11 H 0.000000 12 H 2.490079 0.000000 13 H 4.305821 2.460310 0.000000 14 S 4.132639 5.587377 5.965933 0.000000 15 O 4.745529 5.711613 5.464346 1.464751 0.000000 16 O 4.907206 6.718425 7.321577 1.420634 2.617535 17 H 2.461079 4.779015 5.941199 3.065378 3.909410 18 H 3.724583 5.557442 5.994018 2.535775 2.851505 19 H 4.945447 6.022723 5.581741 3.038015 2.239944 16 17 18 19 16 O 0.000000 17 H 3.294213 0.000000 18 H 2.863748 1.786854 0.000000 19 H 3.780478 3.713941 2.074190 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 -0.016284 1.817617 0.807623 2 6 0 0.921641 0.829076 0.524006 3 6 0 0.586954 -0.586880 0.713308 4 6 0 -0.565425 -0.990429 1.282688 5 1 0 2.466393 2.225107 -0.127665 6 1 0 0.083622 2.833354 0.440813 7 6 0 2.188000 1.171492 -0.112548 8 6 0 1.501814 -1.560342 0.111511 9 6 0 2.630529 -1.180876 -0.529357 10 6 0 2.992422 0.218597 -0.638093 11 1 0 1.240237 -2.611816 0.225538 12 1 0 3.308448 -1.911274 -0.971224 13 1 0 3.916956 0.465521 -1.154778 14 16 0 -1.989757 -0.173775 -0.612193 15 8 0 -1.469812 1.195523 -0.598988 16 8 0 -3.250892 -0.680339 -0.198512 17 1 0 -0.774440 -2.021908 1.510059 18 1 0 -1.235957 -0.320976 1.804472 19 1 0 -0.841419 1.691390 1.493042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9221459 0.6883380 0.5950968 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 336.0811310173 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.013285 -0.000442 0.004848 Ang= 1.62 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) = -0.354710437932E-03 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 1.0000 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 0.025462959 -0.014860023 -0.003206889 2 6 -0.025335357 0.019570373 0.005852612 3 6 0.013786385 0.008464053 -0.005448741 4 6 -0.011401503 -0.002169608 0.007929809 5 1 -0.000844998 0.000416839 -0.001799899 6 1 0.002055943 -0.001528129 0.001646944 7 6 -0.000355387 -0.001040939 -0.001460601 8 6 0.003770832 -0.002115411 0.002432359 9 6 -0.000756764 -0.001587272 -0.000150842 10 6 -0.000346925 0.001879552 -0.000190052 11 1 0.000020003 -0.000019379 -0.000497896 12 1 -0.000139277 -0.000020462 -0.000254840 13 1 0.000616967 -0.000129752 0.001354864 14 16 0.005624668 0.018387949 0.000519046 15 8 -0.007629803 -0.020334231 -0.004478512 16 8 -0.000465040 0.000082858 0.000480004 17 1 -0.002854083 -0.002358090 -0.004934109 18 1 -0.000422806 -0.000940180 0.004078748 19 1 -0.000785815 -0.001698150 -0.001872004 ------------------------------------------------------------------- Cartesian Forces: Max 0.025462959 RMS 0.007727017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032161435 RMS 0.004646495 Search for a saddle point. Step number 13 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.48517 0.00234 0.01029 0.01139 0.01307 Eigenvalues --- 0.01475 0.01664 0.02077 0.02214 0.02763 Eigenvalues --- 0.02782 0.03075 0.03147 0.03563 0.04555 Eigenvalues --- 0.05412 0.07058 0.07952 0.08960 0.09520 Eigenvalues --- 0.10912 0.10981 0.11115 0.11415 0.11753 Eigenvalues --- 0.13851 0.14125 0.15314 0.15709 0.16053 Eigenvalues --- 0.16630 0.23675 0.23874 0.24779 0.25275 Eigenvalues --- 0.25587 0.26373 0.26496 0.27601 0.28148 Eigenvalues --- 0.33261 0.38013 0.42049 0.46693 0.47685 Eigenvalues --- 0.48725 0.52471 0.53167 0.56561 0.68527 Eigenvalues --- 0.92099 Eigenvectors required to have negative eigenvalues: R3 A29 A2 R18 A7 1 0.50229 0.47686 0.31226 -0.27375 0.22984 R7 A4 A8 D7 A1 1 -0.21804 -0.19470 -0.17032 0.12957 -0.12027 RFO step: Lambda0=5.959252790D-05 Lambda=-6.14857824D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04882800 RMS(Int)= 0.00178949 Iteration 2 RMS(Cart)= 0.00207091 RMS(Int)= 0.00011621 Iteration 3 RMS(Cart)= 0.00000543 RMS(Int)= 0.00011612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63029 -0.03216 0.00000 -0.06153 -0.06153 2.56876 R2 2.04951 -0.00177 0.00000 -0.00436 -0.00436 2.04515 R3 3.99904 0.00460 0.00000 0.00508 0.00508 4.00412 R4 2.04106 0.00005 0.00000 0.00780 0.00780 2.04886 R5 2.77268 -0.00115 0.00000 -0.00074 -0.00075 2.77193 R6 2.75545 -0.00035 0.00000 0.00798 0.00795 2.76340 R7 2.54589 0.01700 0.00000 0.04142 0.04142 2.58731 R8 2.76879 0.00261 0.00000 -0.00108 -0.00106 2.76773 R9 2.03471 0.00230 0.00000 0.00962 0.00962 2.04433 R10 2.04409 0.00180 0.00000 0.00219 0.00219 2.04628 R11 2.05957 0.00005 0.00000 0.00125 0.00125 2.06083 R12 2.55728 -0.00036 0.00000 -0.00193 -0.00194 2.55534 R13 2.55547 -0.00062 0.00000 -0.00006 -0.00003 2.55544 R14 2.05887 0.00003 0.00000 -0.00006 -0.00006 2.05880 R15 2.73933 0.00160 0.00000 0.00160 0.00161 2.74094 R16 2.05998 0.00002 0.00000 -0.00024 -0.00024 2.05974 R17 2.05511 0.00000 0.00000 0.00049 0.00049 2.05560 R18 2.76798 -0.01911 0.00000 -0.03626 -0.03626 2.73171 R19 2.68461 0.00045 0.00000 0.00716 0.00716 2.69177 A1 2.13431 -0.00044 0.00000 0.00965 0.00974 2.14405 A2 1.68970 -0.00014 0.00000 -0.02513 -0.02531 1.66439 A3 2.16651 -0.00085 0.00000 -0.01638 -0.01665 2.14986 A4 1.68482 0.00045 0.00000 0.05217 0.05212 1.73695 A5 1.97627 0.00129 0.00000 0.00629 0.00644 1.98271 A6 1.43309 -0.00026 0.00000 -0.02219 -0.02257 1.41052 A7 2.10063 -0.00004 0.00000 0.01669 0.01673 2.11736 A8 2.10296 0.00009 0.00000 0.00020 0.00021 2.10318 A9 2.07266 -0.00008 0.00000 -0.01480 -0.01501 2.05765 A10 2.13971 -0.00183 0.00000 -0.00369 -0.00366 2.13605 A11 2.03281 0.00052 0.00000 0.01406 0.01398 2.04679 A12 2.10443 0.00135 0.00000 -0.01128 -0.01125 2.09318 A13 2.14390 0.00055 0.00000 -0.01994 -0.01994 2.12396 A14 2.15164 0.00122 0.00000 0.00475 0.00475 2.15639 A15 1.95055 -0.00123 0.00000 0.01432 0.01432 1.96487 A16 2.04308 -0.00026 0.00000 -0.00491 -0.00486 2.03822 A17 2.11816 0.00037 0.00000 0.00870 0.00857 2.12674 A18 2.12174 -0.00010 0.00000 -0.00386 -0.00379 2.11795 A19 2.12867 -0.00068 0.00000 -0.00279 -0.00283 2.12584 A20 2.03567 0.00059 0.00000 0.00364 0.00365 2.03931 A21 2.11859 0.00009 0.00000 -0.00069 -0.00068 2.11791 A22 2.11161 -0.00023 0.00000 -0.00285 -0.00289 2.10872 A23 2.12134 0.00006 0.00000 0.00108 0.00109 2.12243 A24 2.05015 0.00018 0.00000 0.00187 0.00187 2.05202 A25 2.09702 0.00015 0.00000 0.00121 0.00112 2.09814 A26 2.12937 -0.00013 0.00000 -0.00105 -0.00101 2.12836 A27 2.05678 -0.00002 0.00000 -0.00012 -0.00009 2.05669 A28 2.27291 -0.00110 0.00000 -0.00502 -0.00502 2.26789 A29 2.12306 0.00418 0.00000 0.00787 0.00787 2.13093 D1 -2.84917 -0.00159 0.00000 -0.05555 -0.05568 -2.90485 D2 0.16464 -0.00189 0.00000 -0.03752 -0.03743 0.12721 D3 -1.06575 -0.00125 0.00000 -0.00678 -0.00703 -1.07277 D4 1.94807 -0.00155 0.00000 0.01126 0.01122 1.95928 D5 0.41890 -0.00171 0.00000 -0.05146 -0.05139 0.36751 D6 -2.85047 -0.00201 0.00000 -0.03342 -0.03315 -2.88362 D7 0.95423 -0.00074 0.00000 0.00917 0.00953 0.96376 D8 3.11358 -0.00112 0.00000 0.02513 0.02518 3.13875 D9 -1.20365 0.00012 0.00000 0.02468 0.02426 -1.17939 D10 -0.11664 -0.00044 0.00000 0.06209 0.06210 -0.05454 D11 2.90570 -0.00004 0.00000 0.05277 0.05279 2.95849 D12 -3.13265 -0.00016 0.00000 0.04333 0.04328 -3.08937 D13 -0.11031 0.00024 0.00000 0.03401 0.03397 -0.07634 D14 0.25555 -0.00065 0.00000 -0.05608 -0.05589 0.19967 D15 -2.90736 -0.00034 0.00000 -0.05989 -0.05973 -2.96709 D16 -3.01180 -0.00094 0.00000 -0.03607 -0.03599 -3.04779 D17 0.10848 -0.00064 0.00000 -0.03988 -0.03984 0.06864 D18 -3.03566 -0.00481 0.00000 -0.13785 -0.13778 3.10974 D19 -0.20735 -0.00277 0.00000 -0.13902 -0.13896 -0.34631 D20 0.22994 -0.00516 0.00000 -0.12985 -0.12992 0.10002 D21 3.05825 -0.00312 0.00000 -0.13103 -0.13109 2.92716 D22 0.05443 0.00014 0.00000 -0.01293 -0.01308 0.04135 D23 -3.11141 0.00016 0.00000 -0.00522 -0.00532 -3.11674 D24 3.07934 0.00030 0.00000 -0.02155 -0.02166 3.05768 D25 -0.08650 0.00032 0.00000 -0.01383 -0.01390 -0.10040 D26 -0.04324 0.00063 0.00000 0.02199 0.02221 -0.02104 D27 3.09232 0.00076 0.00000 0.03000 0.03012 3.12244 D28 3.07607 0.00095 0.00000 0.01800 0.01818 3.09425 D29 -0.07155 0.00108 0.00000 0.02602 0.02610 -0.04546 D30 0.01010 -0.00015 0.00000 -0.00335 -0.00346 0.00664 D31 3.13729 -0.00008 0.00000 0.00528 0.00529 -3.14061 D32 -3.10610 -0.00018 0.00000 -0.01148 -0.01163 -3.11773 D33 0.02108 -0.00011 0.00000 -0.00286 -0.00288 0.01821 D34 -0.01746 -0.00024 0.00000 -0.00065 -0.00057 -0.01804 D35 3.12991 -0.00036 0.00000 -0.00833 -0.00816 3.12175 D36 3.13797 -0.00030 0.00000 -0.00893 -0.00898 3.12899 D37 0.00216 -0.00042 0.00000 -0.01661 -0.01657 -0.01441 D38 1.85491 -0.00060 0.00000 -0.00903 -0.00903 1.84588 Item Value Threshold Converged? Maximum Force 0.032161 0.000450 NO RMS Force 0.004646 0.000300 NO Maximum Displacement 0.292613 0.001800 NO RMS Displacement 0.049056 0.001200 NO Predicted change in Energy=-3.408144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124953 1.348522 0.527255 2 6 0 0.877951 0.487334 0.210536 3 6 0 0.665291 -0.964010 0.211341 4 6 0 -0.522822 -1.530901 0.587621 5 1 0 2.336715 2.062978 -0.182087 6 1 0 -0.068920 2.411721 0.333016 7 6 0 2.163045 0.990219 -0.273237 8 6 0 1.722293 -1.797496 -0.365855 9 6 0 2.871965 -1.264702 -0.838127 10 6 0 3.106120 0.165630 -0.782338 11 1 0 1.546678 -2.872579 -0.383356 12 1 0 3.656148 -1.887920 -1.267877 13 1 0 4.055551 0.540019 -1.158738 14 16 0 -1.794119 -0.606980 -1.268279 15 8 0 -1.395282 0.767673 -1.066033 16 8 0 -3.044581 -1.242341 -1.020012 17 1 0 -0.677023 -2.601212 0.556323 18 1 0 -1.265111 -1.021322 1.189192 19 1 0 -0.998428 1.057287 1.099739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359328 0.000000 3 C 2.464161 1.466842 0.000000 4 C 2.907408 2.485484 1.369147 0.000000 5 H 2.659592 2.182843 3.480101 4.656756 0.000000 6 H 1.082248 2.148216 3.456795 3.976823 2.484760 7 C 2.450328 1.462326 2.509401 3.782989 1.090542 8 C 3.755981 2.503116 1.464619 2.453718 3.913381 9 C 4.204132 2.854017 2.461952 3.691639 3.433706 10 C 3.681589 2.460493 2.867251 4.233701 2.133592 11 H 4.630470 3.476912 2.184752 2.650608 5.002439 12 H 5.290915 3.942830 3.462213 4.586297 4.304583 13 H 4.579614 3.460466 3.953869 5.319772 2.495526 14 S 3.135928 3.244129 2.892308 2.431911 5.037090 15 O 2.118889 2.622176 2.979325 2.962972 4.048084 16 O 4.198908 4.460076 3.918782 3.004500 6.370683 17 H 3.988236 3.475145 2.145053 1.081815 5.602012 18 H 2.711878 2.797593 2.164701 1.082845 4.936241 19 H 1.084211 2.153213 2.764571 2.680893 3.711829 6 7 8 9 10 6 H 0.000000 7 C 2.714752 0.000000 8 C 4.627567 2.823862 0.000000 9 C 4.851439 2.430296 1.352278 0.000000 10 C 4.045963 1.352228 2.437683 1.450445 0.000000 11 H 5.571999 3.913214 1.089472 2.132714 3.438278 12 H 5.909814 3.391511 2.135793 1.089967 2.180675 13 H 4.768633 2.137375 3.396576 2.181899 1.087779 14 S 3.827925 4.381814 3.820582 4.731804 4.984516 15 O 2.533667 3.652362 4.097514 4.732007 4.550336 16 O 4.902796 5.715012 4.843471 5.919384 6.314269 17 H 5.054617 4.653229 2.693157 4.040553 4.874382 18 H 3.734929 4.235240 3.456183 4.613530 4.939985 19 H 1.812827 3.447387 4.207146 4.911914 4.602671 11 12 13 14 15 11 H 0.000000 12 H 2.490340 0.000000 13 H 4.305982 2.462990 0.000000 14 S 4.132427 5.598769 5.962066 0.000000 15 O 4.729970 5.710504 5.456372 1.445561 0.000000 16 O 4.913519 6.736317 7.321743 1.424421 2.600473 17 H 2.429297 4.755299 5.933466 2.924728 3.807535 18 H 3.715672 5.568390 6.021628 2.547684 2.881578 19 H 4.911312 5.995409 5.559765 3.001735 2.220797 16 17 18 19 16 O 0.000000 17 H 3.152252 0.000000 18 H 2.845337 1.800673 0.000000 19 H 3.737429 3.712575 2.097555 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 -0.000046 1.810053 0.815575 2 6 0 0.899077 0.836169 0.514076 3 6 0 0.574419 -0.583070 0.692914 4 6 0 -0.614900 -1.001714 1.226599 5 1 0 2.434547 2.228853 -0.169711 6 1 0 0.121001 2.838483 0.501029 7 6 0 2.169801 1.171796 -0.127025 8 6 0 1.505527 -1.561146 0.125893 9 6 0 2.645214 -1.182825 -0.495914 10 6 0 2.994754 0.219555 -0.618156 11 1 0 1.245423 -2.612729 0.241940 12 1 0 3.335476 -1.913427 -0.917563 13 1 0 3.932051 0.468385 -1.110924 14 16 0 -1.974781 -0.166483 -0.608422 15 8 0 -1.452690 1.181415 -0.593088 16 8 0 -3.243095 -0.660719 -0.188793 17 1 0 -0.854639 -2.051872 1.326682 18 1 0 -1.256714 -0.369635 1.827517 19 1 0 -0.837450 1.657197 1.487069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9543037 0.6943809 0.5976780 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 336.9151353891 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001975 0.002209 0.000818 Ang= -0.35 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) = -0.347964798931E-02 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 0.9999 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 -0.000824882 0.002079509 0.006168399 2 6 0.004756703 -0.002953239 -0.000099391 3 6 -0.005408210 -0.002801240 0.001006857 4 6 0.007503603 0.003673562 -0.000671007 5 1 -0.000649128 0.000250461 -0.001440807 6 1 0.000283894 0.000310169 0.000420328 7 6 0.000516519 -0.000153867 -0.000683459 8 6 0.001095050 -0.000285116 0.001063709 9 6 -0.000469645 -0.000364099 -0.000358964 10 6 -0.000134804 0.000508883 -0.000039621 11 1 -0.000045926 0.000014652 -0.000103173 12 1 0.000104891 0.000002483 0.000138442 13 1 0.000270464 -0.000106777 0.000649449 14 16 -0.001654978 0.001667976 -0.001523708 15 8 -0.003382455 -0.002826373 -0.003376386 16 8 0.000420929 0.000112595 -0.000129390 17 1 -0.001543742 0.000631340 -0.001126054 18 1 0.000525756 -0.000805531 0.001228460 19 1 -0.001364039 0.001044613 -0.001123683 ------------------------------------------------------------------- Cartesian Forces: Max 0.007503603 RMS 0.002050849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007233233 RMS 0.001794834 Search for a saddle point. Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45540 0.00170 0.00928 0.01168 0.01253 Eigenvalues --- 0.01589 0.01985 0.02158 0.02416 0.02763 Eigenvalues --- 0.02838 0.03083 0.03100 0.03465 0.04678 Eigenvalues --- 0.05350 0.07155 0.08380 0.09334 0.09553 Eigenvalues --- 0.10912 0.10980 0.11116 0.11366 0.12116 Eigenvalues --- 0.13813 0.14178 0.15374 0.15734 0.16160 Eigenvalues --- 0.16678 0.23696 0.23869 0.24782 0.25282 Eigenvalues --- 0.25620 0.26377 0.26498 0.27603 0.28149 Eigenvalues --- 0.33240 0.38459 0.42568 0.46502 0.48083 Eigenvalues --- 0.49519 0.52484 0.53204 0.58549 0.68568 Eigenvalues --- 0.92137 Eigenvectors required to have negative eigenvalues: A29 R3 A2 R18 A7 1 0.49738 0.46593 0.27931 -0.27738 0.24147 R7 A4 A8 D18 D3 1 -0.20433 -0.18797 -0.17210 -0.13422 -0.13375 RFO step: Lambda0=3.201052882D-04 Lambda=-2.29880938D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11347643 RMS(Int)= 0.00602920 Iteration 2 RMS(Cart)= 0.00778528 RMS(Int)= 0.00043989 Iteration 3 RMS(Cart)= 0.00007762 RMS(Int)= 0.00043342 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56876 0.00643 0.00000 0.04875 0.04875 2.61751 R2 2.04515 0.00024 0.00000 0.00755 0.00755 2.05270 R3 4.00412 0.00684 0.00000 -0.05442 -0.05442 3.94970 R4 2.04886 0.00022 0.00000 -0.00798 -0.00798 2.04088 R5 2.77193 -0.00067 0.00000 -0.00398 -0.00435 2.76758 R6 2.76340 0.00055 0.00000 -0.00854 -0.00893 2.75446 R7 2.58731 -0.00723 0.00000 -0.01702 -0.01702 2.57030 R8 2.76773 0.00033 0.00000 -0.00631 -0.00627 2.76146 R9 2.04433 -0.00037 0.00000 0.00321 0.00321 2.04754 R10 2.04628 -0.00006 0.00000 0.00326 0.00326 2.04954 R11 2.06083 0.00002 0.00000 0.00018 0.00018 2.06100 R12 2.55534 -0.00014 0.00000 0.00665 0.00662 2.56196 R13 2.55544 -0.00025 0.00000 0.00732 0.00773 2.56316 R14 2.05880 -0.00001 0.00000 -0.00060 -0.00060 2.05820 R15 2.74094 0.00038 0.00000 -0.00565 -0.00528 2.73566 R16 2.05974 0.00002 0.00000 0.00007 0.00007 2.05981 R17 2.05560 -0.00003 0.00000 0.00005 0.00005 2.05565 R18 2.73171 -0.00112 0.00000 0.00808 0.00808 2.73979 R19 2.69177 -0.00044 0.00000 0.00518 0.00518 2.69694 A1 2.14405 -0.00148 0.00000 -0.05155 -0.05146 2.09259 A2 1.66439 0.00526 0.00000 0.02406 0.02359 1.68798 A3 2.14986 0.00202 0.00000 0.06736 0.06722 2.21708 A4 1.73695 -0.00324 0.00000 -0.01479 -0.01461 1.72233 A5 1.98271 -0.00065 0.00000 -0.01670 -0.01667 1.96604 A6 1.41052 -0.00132 0.00000 0.00774 0.00677 1.41729 A7 2.11736 0.00101 0.00000 -0.01318 -0.01237 2.10499 A8 2.10318 -0.00065 0.00000 0.00620 0.00701 2.11019 A9 2.05765 -0.00036 0.00000 0.00958 0.00762 2.06527 A10 2.13605 -0.00186 0.00000 -0.01133 -0.01071 2.12534 A11 2.04679 0.00055 0.00000 0.00175 0.00033 2.04712 A12 2.09318 0.00138 0.00000 0.01119 0.01189 2.10507 A13 2.12396 0.00140 0.00000 -0.00210 -0.00217 2.12179 A14 2.15639 -0.00031 0.00000 -0.00330 -0.00338 2.15301 A15 1.96487 -0.00096 0.00000 -0.00037 -0.00045 1.96442 A16 2.03822 -0.00007 0.00000 0.00405 0.00476 2.04298 A17 2.12674 0.00006 0.00000 -0.00394 -0.00540 2.12134 A18 2.11795 0.00001 0.00000 0.00008 0.00080 2.11875 A19 2.12584 -0.00024 0.00000 -0.00220 -0.00279 2.12305 A20 2.03931 0.00012 0.00000 0.00399 0.00428 2.04359 A21 2.11791 0.00012 0.00000 -0.00171 -0.00143 2.11648 A22 2.10872 -0.00006 0.00000 0.00109 0.00084 2.10955 A23 2.12243 0.00007 0.00000 -0.00196 -0.00185 2.12059 A24 2.05202 -0.00001 0.00000 0.00090 0.00102 2.05304 A25 2.09814 0.00007 0.00000 0.00154 0.00082 2.09895 A26 2.12836 -0.00001 0.00000 -0.00243 -0.00211 2.12625 A27 2.05669 -0.00006 0.00000 0.00086 0.00118 2.05787 A28 2.26789 0.00028 0.00000 -0.01457 -0.01457 2.25332 A29 2.13093 0.00670 0.00000 -0.03449 -0.03449 2.09644 D1 -2.90485 -0.00176 0.00000 -0.03745 -0.03722 -2.94207 D2 0.12721 -0.00176 0.00000 -0.00834 -0.00843 0.11878 D3 -1.07277 -0.00247 0.00000 -0.05273 -0.05303 -1.12580 D4 1.95928 -0.00247 0.00000 -0.02362 -0.02424 1.93505 D5 0.36751 -0.00063 0.00000 -0.02731 -0.02676 0.34075 D6 -2.88362 -0.00064 0.00000 0.00180 0.00203 -2.88158 D7 0.96376 0.00089 0.00000 0.01616 0.01631 0.98006 D8 3.13875 0.00001 0.00000 -0.03437 -0.03439 3.10436 D9 -1.17939 -0.00046 0.00000 -0.04896 -0.04909 -1.22848 D10 -0.05454 -0.00065 0.00000 0.12731 0.12746 0.07292 D11 2.95849 0.00006 0.00000 0.14259 0.14263 3.10112 D12 -3.08937 -0.00063 0.00000 0.09909 0.09939 -2.98997 D13 -0.07634 0.00009 0.00000 0.11437 0.11456 0.03823 D14 0.19967 -0.00076 0.00000 -0.15787 -0.15807 0.04160 D15 -2.96709 -0.00036 0.00000 -0.14933 -0.14936 -3.11645 D16 -3.04779 -0.00068 0.00000 -0.13113 -0.13115 3.10425 D17 0.06864 -0.00028 0.00000 -0.12259 -0.12244 -0.05381 D18 3.10974 -0.00119 0.00000 -0.19382 -0.19392 2.91582 D19 -0.34631 -0.00086 0.00000 -0.21720 -0.21727 -0.56358 D20 0.10002 -0.00186 0.00000 -0.20876 -0.20869 -0.10866 D21 2.92716 -0.00152 0.00000 -0.23214 -0.23205 2.69511 D22 0.04135 0.00008 0.00000 -0.04989 -0.04963 -0.00828 D23 -3.11674 -0.00008 0.00000 -0.04485 -0.04472 3.12173 D24 3.05768 0.00053 0.00000 -0.03673 -0.03638 3.02131 D25 -0.10040 0.00036 0.00000 -0.03169 -0.03147 -0.13187 D26 -0.02104 0.00028 0.00000 0.05838 0.05809 0.03705 D27 3.12244 0.00033 0.00000 0.07344 0.07321 -3.08754 D28 3.09425 0.00069 0.00000 0.06736 0.06723 -3.12171 D29 -0.04546 0.00075 0.00000 0.08242 0.08234 0.03689 D30 0.00664 -0.00006 0.00000 -0.01604 -0.01591 -0.00928 D31 -3.14061 -0.00022 0.00000 -0.00853 -0.00862 3.13395 D32 -3.11773 0.00011 0.00000 -0.02135 -0.02108 -3.13880 D33 0.01821 -0.00004 0.00000 -0.01384 -0.01378 0.00443 D34 -0.01804 -0.00011 0.00000 0.01330 0.01312 -0.00491 D35 3.12175 -0.00016 0.00000 -0.00115 -0.00141 3.12033 D36 3.12899 0.00004 0.00000 0.00609 0.00611 3.13510 D37 -0.01441 -0.00001 0.00000 -0.00837 -0.00843 -0.02284 D38 1.84588 0.00004 0.00000 -0.02968 -0.02968 1.81620 Item Value Threshold Converged? Maximum Force 0.007233 0.000450 NO RMS Force 0.001795 0.000300 NO Maximum Displacement 0.526415 0.001800 NO RMS Displacement 0.114931 0.001200 NO Predicted change in Energy=-1.414752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139252 1.318652 0.550896 2 6 0 0.876928 0.463485 0.157650 3 6 0 0.674976 -0.987051 0.163735 4 6 0 -0.528640 -1.541300 0.470501 5 1 0 2.247604 2.069042 -0.393357 6 1 0 -0.049533 2.385811 0.369099 7 6 0 2.133629 0.984739 -0.365406 8 6 0 1.777145 -1.819011 -0.314251 9 6 0 2.938843 -1.275955 -0.756154 10 6 0 3.125674 0.159374 -0.780891 11 1 0 1.630594 -2.897997 -0.290442 12 1 0 3.762138 -1.898993 -1.105614 13 1 0 4.083759 0.542228 -1.125581 14 16 0 -1.876440 -0.528352 -1.204742 15 8 0 -1.467161 0.846219 -0.992459 16 8 0 -3.112470 -1.160795 -0.874537 17 1 0 -0.737303 -2.586915 0.277757 18 1 0 -1.225702 -1.101045 1.175178 19 1 0 -1.004270 1.069781 1.147704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385127 0.000000 3 C 2.475708 1.464539 0.000000 4 C 2.887458 2.468331 1.360143 0.000000 5 H 2.674281 2.181783 3.481840 4.635552 0.000000 6 H 1.086244 2.144383 3.455906 3.957527 2.441008 7 C 2.473277 1.457598 2.509107 3.763946 1.090635 8 C 3.777035 2.498573 1.461303 2.451450 3.917211 9 C 4.232616 2.848190 2.460642 3.687619 3.434885 10 C 3.711782 2.455647 2.865751 4.220460 2.137293 11 H 4.649767 3.473954 2.184307 2.661194 5.006272 12 H 5.321476 3.937204 3.460268 4.585069 4.306555 13 H 4.609472 3.454946 3.952320 5.306863 2.497755 14 S 3.084074 3.228140 2.931357 2.376776 4.940904 15 O 2.090091 2.638937 3.047361 2.953188 3.956475 16 O 4.125475 4.429333 3.931023 2.937701 6.276446 17 H 3.960521 3.453275 2.137077 1.083514 5.571175 18 H 2.724892 2.811435 2.156058 1.084569 4.957177 19 H 1.079988 2.210590 2.831716 2.739082 3.734712 6 7 8 9 10 6 H 0.000000 7 C 2.696052 0.000000 8 C 4.635110 2.826785 0.000000 9 C 4.858510 2.431417 1.356367 0.000000 10 C 4.044927 1.355731 2.439321 1.447649 0.000000 11 H 5.583587 3.915903 1.089153 2.135281 3.438506 12 H 5.921415 3.393502 2.138422 1.090005 2.178854 13 H 4.766233 2.139320 3.399143 2.180160 1.087803 14 S 3.782448 4.367446 3.975860 4.893577 5.066928 15 O 2.496769 3.657605 4.253110 4.896155 4.648726 16 O 4.848363 5.690702 4.965431 6.053567 6.376994 17 H 5.020894 4.627377 2.694921 4.037528 4.856483 18 H 3.767134 4.243701 3.427968 4.593917 4.934504 19 H 1.802688 3.484702 4.268337 4.967423 4.648092 11 12 13 14 15 11 H 0.000000 12 H 2.491183 0.000000 13 H 4.307043 2.462397 0.000000 14 S 4.330179 5.803623 6.056103 0.000000 15 O 4.909996 5.907162 5.560832 1.449834 0.000000 16 O 5.084849 6.917989 7.399259 1.427162 2.597894 17 H 2.454904 4.757301 5.916378 2.780849 3.732633 18 H 3.679063 5.542317 6.015331 2.532875 2.923831 19 H 4.975342 6.050595 5.597694 2.974679 2.201033 16 17 18 19 16 O 0.000000 17 H 3.000503 0.000000 18 H 2.786538 1.803250 0.000000 19 H 3.675518 3.768223 2.182263 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 -0.077132 1.723628 0.898489 2 6 0 0.870390 0.798146 0.493199 3 6 0 0.608024 -0.637905 0.610656 4 6 0 -0.592414 -1.114077 1.037500 5 1 0 2.264085 2.298845 -0.258927 6 1 0 0.044293 2.771588 0.639717 7 6 0 2.106527 1.225119 -0.150425 8 6 0 1.636024 -1.549716 0.113442 9 6 0 2.784350 -1.091351 -0.444215 10 6 0 3.029640 0.329064 -0.578156 11 1 0 1.445929 -2.616870 0.219747 12 1 0 3.552728 -1.773546 -0.807967 13 1 0 3.975380 0.643537 -1.014045 14 16 0 -2.014745 -0.147698 -0.603278 15 8 0 -1.533070 1.216790 -0.512836 16 8 0 -3.249090 -0.698793 -0.145590 17 1 0 -0.858798 -2.158859 0.930390 18 1 0 -1.216828 -0.597368 1.758200 19 1 0 -0.906035 1.554418 1.569802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0202748 0.6803764 0.5808210 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 336.4670281332 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999621 -0.024234 0.000139 -0.013065 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) = -0.225109916897E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9999 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 0.015981949 -0.004479287 -0.008782613 2 6 -0.014601182 0.005572473 0.011101265 3 6 0.009629344 0.008216534 -0.003174311 4 6 -0.010255888 -0.003909301 0.000120174 5 1 0.000190733 -0.000155364 0.000263211 6 1 -0.001093677 -0.000113781 0.000354086 7 6 -0.000310172 -0.001103858 -0.000254174 8 6 0.002425434 0.001157735 -0.004069834 9 6 -0.002394053 -0.001287144 0.001119367 10 6 -0.001024919 0.001433941 0.001219453 11 1 -0.000042593 0.000056695 0.000161857 12 1 0.000097283 -0.000056213 0.000430558 13 1 -0.000470680 0.000072383 -0.000930652 14 16 -0.000948375 -0.000891197 -0.000814527 15 8 0.001026892 -0.000477494 0.000594519 16 8 0.000026967 0.000263698 -0.000389218 17 1 0.000577588 -0.001076629 0.003770271 18 1 -0.000716758 0.000085668 -0.001024058 19 1 0.001902109 -0.003308859 0.000304628 ------------------------------------------------------------------- Cartesian Forces: Max 0.015981949 RMS 0.004369426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020435625 RMS 0.002818688 Search for a saddle point. Step number 15 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45003 0.00352 0.00889 0.01176 0.01258 Eigenvalues --- 0.01565 0.02035 0.02159 0.02306 0.02762 Eigenvalues --- 0.02801 0.03078 0.03097 0.03462 0.04621 Eigenvalues --- 0.05627 0.07199 0.08348 0.09463 0.09577 Eigenvalues --- 0.10912 0.10982 0.11117 0.11374 0.12072 Eigenvalues --- 0.13840 0.14197 0.15393 0.15718 0.16173 Eigenvalues --- 0.16697 0.23730 0.23881 0.24785 0.25282 Eigenvalues --- 0.25649 0.26378 0.26501 0.27603 0.28149 Eigenvalues --- 0.33266 0.38482 0.42632 0.46483 0.48506 Eigenvalues --- 0.49629 0.52480 0.53211 0.59933 0.68655 Eigenvalues --- 0.92355 Eigenvectors required to have negative eigenvalues: A29 R3 A2 R18 A7 1 -0.49615 -0.45706 -0.28213 0.27975 -0.24110 R7 A4 A8 D18 D3 1 0.20746 0.18953 0.17366 0.13962 0.13567 RFO step: Lambda0=6.984043065D-06 Lambda=-3.28788172D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05613560 RMS(Int)= 0.00120829 Iteration 2 RMS(Cart)= 0.00203653 RMS(Int)= 0.00020648 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00020648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61751 -0.02044 0.00000 -0.04706 -0.04706 2.57045 R2 2.05270 -0.00026 0.00000 -0.00553 -0.00553 2.04717 R3 3.94970 0.00063 0.00000 0.04342 0.04342 3.99312 R4 2.04088 -0.00059 0.00000 0.00744 0.00744 2.04832 R5 2.76758 -0.00321 0.00000 -0.00060 -0.00052 2.76706 R6 2.75446 -0.00151 0.00000 0.00765 0.00773 2.76219 R7 2.57030 0.01184 0.00000 0.02054 0.02054 2.59084 R8 2.76146 0.00088 0.00000 0.00425 0.00423 2.76570 R9 2.04754 0.00026 0.00000 -0.00118 -0.00118 2.04636 R10 2.04954 -0.00017 0.00000 -0.00022 -0.00022 2.04932 R11 2.06100 -0.00014 0.00000 0.00016 0.00016 2.06116 R12 2.56196 -0.00207 0.00000 -0.00665 -0.00664 2.55532 R13 2.56316 -0.00290 0.00000 -0.00803 -0.00812 2.55504 R14 2.05820 -0.00005 0.00000 0.00064 0.00064 2.05884 R15 2.73566 0.00014 0.00000 0.00457 0.00449 2.74015 R16 2.05981 -0.00003 0.00000 0.00016 0.00016 2.05997 R17 2.05565 -0.00009 0.00000 -0.00008 -0.00008 2.05557 R18 2.73979 0.00103 0.00000 0.00371 0.00371 2.74350 R19 2.69694 -0.00023 0.00000 -0.00315 -0.00315 2.69379 A1 2.09259 0.00308 0.00000 0.05250 0.05257 2.14516 A2 1.68798 -0.00188 0.00000 -0.02180 -0.02227 1.66571 A3 2.21708 -0.00437 0.00000 -0.06051 -0.06061 2.15647 A4 1.72233 -0.00019 0.00000 0.02233 0.02232 1.74465 A5 1.96604 0.00129 0.00000 0.00785 0.00789 1.97392 A6 1.41729 0.00156 0.00000 -0.00643 -0.00730 1.40999 A7 2.10499 0.00062 0.00000 0.01343 0.01266 2.11764 A8 2.11019 -0.00134 0.00000 -0.01194 -0.01258 2.09760 A9 2.06527 0.00067 0.00000 -0.00580 -0.00609 2.05918 A10 2.12534 0.00030 0.00000 0.00376 0.00368 2.12903 A11 2.04712 -0.00048 0.00000 0.00095 0.00111 2.04824 A12 2.10507 0.00022 0.00000 -0.00392 -0.00404 2.10103 A13 2.12179 0.00049 0.00000 0.00633 0.00616 2.12795 A14 2.15301 0.00008 0.00000 -0.00272 -0.00289 2.15012 A15 1.96442 -0.00110 0.00000 -0.01350 -0.01367 1.95075 A16 2.04298 0.00007 0.00000 -0.00281 -0.00295 2.04003 A17 2.12134 0.00005 0.00000 0.00404 0.00417 2.12551 A18 2.11875 -0.00012 0.00000 -0.00096 -0.00110 2.11764 A19 2.12305 0.00006 0.00000 0.00212 0.00211 2.12517 A20 2.04359 -0.00014 0.00000 -0.00418 -0.00417 2.03942 A21 2.11648 0.00008 0.00000 0.00201 0.00202 2.11850 A22 2.10955 -0.00011 0.00000 -0.00081 -0.00088 2.10868 A23 2.12059 -0.00002 0.00000 0.00158 0.00162 2.12221 A24 2.05304 0.00013 0.00000 -0.00077 -0.00074 2.05230 A25 2.09895 -0.00020 0.00000 -0.00078 -0.00079 2.09816 A26 2.12625 0.00003 0.00000 0.00182 0.00176 2.12800 A27 2.05787 0.00018 0.00000 -0.00079 -0.00085 2.05702 A28 2.25332 -0.00019 0.00000 0.00224 0.00224 2.25556 A29 2.09644 0.00419 0.00000 0.02340 0.02340 2.11984 D1 -2.94207 0.00040 0.00000 -0.00233 -0.00229 -2.94436 D2 0.11878 -0.00028 0.00000 -0.06616 -0.06621 0.05257 D3 -1.12580 -0.00017 0.00000 0.02447 0.02416 -1.10164 D4 1.93505 -0.00085 0.00000 -0.03935 -0.03976 1.89529 D5 0.34075 0.00021 0.00000 -0.00224 -0.00183 0.33892 D6 -2.88158 -0.00047 0.00000 -0.06606 -0.06574 -2.94733 D7 0.98006 -0.00223 0.00000 -0.00439 -0.00423 0.97584 D8 3.10436 0.00045 0.00000 0.04981 0.04978 -3.12904 D9 -1.22848 0.00194 0.00000 0.05478 0.05465 -1.17383 D10 0.07292 -0.00117 0.00000 -0.06197 -0.06229 0.01063 D11 3.10112 -0.00077 0.00000 -0.05433 -0.05468 3.04644 D12 -2.98997 -0.00042 0.00000 0.00055 0.00059 -2.98939 D13 0.03823 -0.00002 0.00000 0.00820 0.00819 0.04642 D14 0.04160 0.00050 0.00000 0.03741 0.03700 0.07859 D15 -3.11645 0.00068 0.00000 0.05545 0.05496 -3.06150 D16 3.10425 -0.00016 0.00000 -0.02411 -0.02395 3.08030 D17 -0.05381 0.00002 0.00000 -0.00607 -0.00599 -0.05979 D18 2.91582 0.00343 0.00000 0.12211 0.12206 3.03788 D19 -0.56358 0.00128 0.00000 0.08274 0.08274 -0.48084 D20 -0.10866 0.00306 0.00000 0.11388 0.11388 0.00522 D21 2.69511 0.00091 0.00000 0.07451 0.07456 2.76967 D22 -0.00828 0.00009 0.00000 0.00008 0.00001 -0.00827 D23 3.12173 -0.00019 0.00000 -0.00385 -0.00384 3.11788 D24 3.02131 0.00049 0.00000 0.00816 0.00801 3.02932 D25 -0.13187 0.00021 0.00000 0.00423 0.00416 -0.12771 D26 0.03705 -0.00012 0.00000 -0.00457 -0.00466 0.03239 D27 -3.08754 -0.00049 0.00000 -0.02213 -0.02214 -3.10968 D28 -3.12171 0.00007 0.00000 0.01423 0.01408 -3.10763 D29 0.03689 -0.00030 0.00000 -0.00332 -0.00340 0.03348 D30 -0.00928 -0.00016 0.00000 -0.01107 -0.01104 -0.02031 D31 3.13395 -0.00018 0.00000 -0.01206 -0.01203 3.12192 D32 -3.13880 0.00013 0.00000 -0.00694 -0.00697 3.13741 D33 0.00443 0.00012 0.00000 -0.00793 -0.00797 -0.00354 D34 -0.00491 0.00018 0.00000 0.01354 0.01359 0.00867 D35 3.12033 0.00053 0.00000 0.03044 0.03039 -3.13246 D36 3.13510 0.00019 0.00000 0.01450 0.01454 -3.13354 D37 -0.02284 0.00054 0.00000 0.03140 0.03135 0.00851 D38 1.81620 0.00085 0.00000 0.02993 0.02993 1.84613 Item Value Threshold Converged? Maximum Force 0.020436 0.000450 NO RMS Force 0.002819 0.000300 NO Maximum Displacement 0.266889 0.001800 NO RMS Displacement 0.057029 0.001200 NO Predicted change in Energy=-1.784253D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114132 1.327241 0.567178 2 6 0 0.880189 0.471424 0.207860 3 6 0 0.668664 -0.977382 0.190875 4 6 0 -0.537324 -1.539147 0.522071 5 1 0 2.245028 2.072674 -0.376341 6 1 0 -0.049660 2.398776 0.421469 7 6 0 2.131086 0.988408 -0.343970 8 6 0 1.755982 -1.809760 -0.325694 9 6 0 2.909900 -1.271559 -0.780558 10 6 0 3.103990 0.165334 -0.796192 11 1 0 1.598885 -2.887794 -0.313414 12 1 0 3.725073 -1.895117 -1.147925 13 1 0 4.047539 0.546650 -1.180303 14 16 0 -1.819244 -0.553431 -1.257759 15 8 0 -1.402716 0.818272 -1.028303 16 8 0 -3.081043 -1.166757 -1.005319 17 1 0 -0.721871 -2.601203 0.418988 18 1 0 -1.243869 -1.072020 1.199291 19 1 0 -0.985962 1.027305 1.137131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360223 0.000000 3 C 2.462856 1.464265 0.000000 4 C 2.897811 2.480014 1.371013 0.000000 5 H 2.647930 2.183593 3.479871 4.646922 0.000000 6 H 1.083317 2.150566 3.459423 3.969279 2.451211 7 C 2.446631 1.461688 2.507802 3.776106 1.090717 8 C 3.759697 2.501098 1.463543 2.459917 3.913442 9 C 4.208909 2.852137 2.460358 3.694834 3.433561 10 C 3.683085 2.459086 2.865470 4.231104 2.133550 11 H 4.634262 3.474564 2.183871 2.660878 5.002770 12 H 5.297609 3.941070 3.460674 4.591691 4.304561 13 H 4.580667 3.459011 3.952164 5.316916 2.494824 14 S 3.126456 3.238102 2.909975 2.404735 4.918499 15 O 2.113068 2.619172 3.000231 2.951269 3.912112 16 O 4.182742 4.454975 3.940437 2.990335 6.265506 17 H 3.977937 3.471630 2.149981 1.082889 5.592868 18 H 2.726229 2.806560 2.164171 1.084454 4.954202 19 H 1.083926 2.157560 2.766216 2.676985 3.717888 6 7 8 9 10 6 H 0.000000 7 C 2.707524 0.000000 8 C 4.640083 2.823257 0.000000 9 C 4.865719 2.429940 1.352068 0.000000 10 C 4.051724 1.352219 2.437107 1.450026 0.000000 11 H 5.586195 3.912686 1.089490 2.132885 3.438024 12 H 5.928670 3.391438 2.135572 1.090088 2.180578 13 H 4.773162 2.137146 3.396212 2.181720 1.087763 14 S 3.829721 4.337901 3.902480 4.807102 4.996788 15 O 2.535862 3.603473 4.168643 4.798690 4.559671 16 O 4.892651 5.678768 4.926678 5.996073 6.330311 17 H 5.044965 4.648310 2.705678 4.049275 4.875204 18 H 3.752009 4.244684 3.445133 4.605802 4.941343 19 H 1.808250 3.451255 4.207974 4.913251 4.605262 11 12 13 14 15 11 H 0.000000 12 H 2.490480 0.000000 13 H 4.306136 2.463181 0.000000 14 S 4.245544 5.705404 5.969532 0.000000 15 O 4.822406 5.802673 5.459135 1.451797 0.000000 16 O 5.034127 6.846463 7.333693 1.425494 2.599548 17 H 2.450400 4.767504 5.934138 2.865149 3.775052 18 H 3.696831 5.556734 6.023417 2.576254 2.925853 19 H 4.910551 5.996322 5.562163 2.988073 2.215058 16 17 18 19 16 O 0.000000 17 H 3.106763 0.000000 18 H 2.871322 1.794367 0.000000 19 H 3.713941 3.708307 2.116021 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 -0.025243 1.755357 0.896820 2 6 0 0.884420 0.812428 0.531302 3 6 0 0.591962 -0.616816 0.657006 4 6 0 -0.609541 -1.072966 1.134491 5 1 0 2.279447 2.272055 -0.300243 6 1 0 0.085647 2.805353 0.654361 7 6 0 2.108666 1.203301 -0.165096 8 6 0 1.581571 -1.555038 0.125619 9 6 0 2.719086 -1.129095 -0.468283 10 6 0 2.990667 0.286746 -0.623896 11 1 0 1.366448 -2.616512 0.243868 12 1 0 3.462786 -1.830392 -0.846945 13 1 0 3.916463 0.575591 -1.116540 14 16 0 -1.986414 -0.156414 -0.611047 15 8 0 -1.475646 1.200504 -0.536193 16 8 0 -3.253231 -0.666740 -0.202666 17 1 0 -0.861238 -2.126188 1.139110 18 1 0 -1.226615 -0.508945 1.825243 19 1 0 -0.858816 1.558043 1.560988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9743776 0.6891425 0.5923410 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 336.7628832091 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.008818 -0.000288 0.005903 Ang= 1.22 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) = -0.369045670158E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9999 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 -0.002478346 0.003050243 0.005408249 2 6 0.003519046 -0.002451062 -0.003103879 3 6 -0.003702707 -0.002432358 0.001759631 4 6 0.005726387 0.001595142 0.000818545 5 1 0.000286692 0.000018227 0.000785204 6 1 0.000003310 -0.000195886 -0.000766891 7 6 0.000432146 0.000039218 0.000005897 8 6 -0.001356584 -0.000499290 -0.000710080 9 6 0.000820887 0.000225576 0.000219815 10 6 0.000490009 -0.000130946 -0.000081808 11 1 -0.000007913 0.000008098 0.000078065 12 1 0.000051134 0.000030231 -0.000016541 13 1 -0.000151409 -0.000026320 -0.000394355 14 16 0.000453019 0.004052173 0.000371420 15 8 -0.003016225 -0.004962243 -0.002601063 16 8 0.000168552 -0.000150620 0.000101739 17 1 -0.000043689 0.000621919 -0.000073615 18 1 -0.000618687 0.000545303 -0.002093851 19 1 -0.000575622 0.000662593 0.000293519 ------------------------------------------------------------------- Cartesian Forces: Max 0.005726387 RMS 0.001875091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006267423 RMS 0.001211039 Search for a saddle point. Step number 16 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.44164 0.00596 0.00841 0.00900 0.01351 Eigenvalues --- 0.01431 0.02092 0.02254 0.02425 0.02718 Eigenvalues --- 0.02768 0.03053 0.03093 0.03489 0.04588 Eigenvalues --- 0.06023 0.07300 0.08142 0.09480 0.09610 Eigenvalues --- 0.10914 0.10986 0.11119 0.11402 0.12241 Eigenvalues --- 0.13839 0.14234 0.15371 0.15721 0.16166 Eigenvalues --- 0.16705 0.23758 0.23894 0.24788 0.25281 Eigenvalues --- 0.25685 0.26377 0.26505 0.27603 0.28149 Eigenvalues --- 0.33326 0.38856 0.42665 0.46532 0.49106 Eigenvalues --- 0.49652 0.52478 0.53212 0.61240 0.68785 Eigenvalues --- 0.92248 Eigenvectors required to have negative eigenvalues: A29 R3 A2 R18 A7 1 0.49448 0.44230 0.28257 -0.27290 0.23864 A4 R7 A8 D21 D3 1 -0.20501 -0.20300 -0.16982 0.14637 -0.14285 RFO step: Lambda0=5.589503943D-05 Lambda=-8.26537464D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05196175 RMS(Int)= 0.00109532 Iteration 2 RMS(Cart)= 0.00144017 RMS(Int)= 0.00009508 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00009507 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57045 0.00627 0.00000 0.01257 0.01257 2.58302 R2 2.04717 -0.00009 0.00000 -0.00151 -0.00151 2.04566 R3 3.99312 0.00332 0.00000 0.08432 0.08432 4.07744 R4 2.04832 0.00043 0.00000 0.00123 0.00123 2.04955 R5 2.76706 -0.00041 0.00000 0.00998 0.00991 2.77697 R6 2.76219 0.00069 0.00000 -0.00339 -0.00343 2.75876 R7 2.59084 -0.00591 0.00000 -0.00598 -0.00598 2.58486 R8 2.76570 -0.00021 0.00000 -0.00311 -0.00314 2.76256 R9 2.04636 -0.00060 0.00000 0.00068 0.00068 2.04704 R10 2.04932 -0.00067 0.00000 0.00502 0.00502 2.05434 R11 2.06116 0.00002 0.00000 -0.00026 -0.00026 2.06090 R12 2.55532 0.00064 0.00000 0.00436 0.00440 2.55972 R13 2.55504 0.00084 0.00000 0.00564 0.00568 2.56072 R14 2.05884 -0.00001 0.00000 0.00000 0.00000 2.05884 R15 2.74015 0.00020 0.00000 -0.00243 -0.00236 2.73779 R16 2.05997 0.00003 0.00000 0.00004 0.00004 2.06001 R17 2.05557 0.00000 0.00000 0.00031 0.00031 2.05588 R18 2.74350 -0.00394 0.00000 -0.00655 -0.00655 2.73695 R19 2.69379 -0.00007 0.00000 0.00481 0.00481 2.69860 A1 2.14516 -0.00092 0.00000 0.00297 0.00288 2.14804 A2 1.66571 0.00120 0.00000 0.00093 0.00098 1.66669 A3 2.15647 0.00113 0.00000 0.01069 0.01056 2.16703 A4 1.74465 -0.00030 0.00000 0.02480 0.02473 1.76938 A5 1.97392 -0.00020 0.00000 -0.01244 -0.01228 1.96165 A6 1.40999 -0.00089 0.00000 -0.03568 -0.03554 1.37444 A7 2.11764 -0.00071 0.00000 -0.01738 -0.01731 2.10033 A8 2.09760 0.00123 0.00000 0.01578 0.01590 2.11350 A9 2.05918 -0.00046 0.00000 0.00383 0.00350 2.06268 A10 2.12903 -0.00129 0.00000 0.00777 0.00790 2.13693 A11 2.04824 0.00086 0.00000 -0.00211 -0.00239 2.04584 A12 2.10103 0.00039 0.00000 -0.00467 -0.00457 2.09646 A13 2.12795 0.00018 0.00000 -0.00160 -0.00160 2.12635 A14 2.15012 0.00043 0.00000 -0.01081 -0.01082 2.13930 A15 1.95075 -0.00002 0.00000 0.01087 0.01087 1.96161 A16 2.04003 -0.00009 0.00000 0.00032 0.00039 2.04042 A17 2.12551 0.00004 0.00000 -0.00207 -0.00226 2.12325 A18 2.11764 0.00004 0.00000 0.00174 0.00181 2.11946 A19 2.12517 -0.00036 0.00000 -0.00029 -0.00044 2.12472 A20 2.03942 0.00014 0.00000 0.00275 0.00282 2.04223 A21 2.11850 0.00022 0.00000 -0.00253 -0.00246 2.11604 A22 2.10868 -0.00008 0.00000 0.00150 0.00145 2.11013 A23 2.12221 0.00010 0.00000 -0.00173 -0.00171 2.12050 A24 2.05230 -0.00002 0.00000 0.00023 0.00026 2.05256 A25 2.09816 0.00001 0.00000 0.00115 0.00108 2.09924 A26 2.12800 0.00004 0.00000 -0.00126 -0.00124 2.12677 A27 2.05702 -0.00005 0.00000 0.00010 0.00012 2.05714 A28 2.25556 0.00042 0.00000 -0.00565 -0.00565 2.24991 A29 2.11984 0.00081 0.00000 -0.03880 -0.03880 2.08104 D1 -2.94436 0.00027 0.00000 -0.00504 -0.00503 -2.94940 D2 0.05257 0.00073 0.00000 0.01357 0.01354 0.06611 D3 -1.10164 0.00049 0.00000 0.02678 0.02685 -1.07479 D4 1.89529 0.00094 0.00000 0.04539 0.04542 1.94072 D5 0.33892 0.00022 0.00000 -0.01533 -0.01536 0.32356 D6 -2.94733 0.00068 0.00000 0.00328 0.00321 -2.94411 D7 0.97584 0.00067 0.00000 -0.01004 -0.01000 0.96584 D8 -3.12904 -0.00003 0.00000 -0.00077 -0.00053 -3.12956 D9 -1.17383 -0.00031 0.00000 -0.02046 -0.02075 -1.19457 D10 0.01063 0.00082 0.00000 -0.04225 -0.04244 -0.03181 D11 3.04644 0.00042 0.00000 -0.03187 -0.03203 3.01440 D12 -2.98939 0.00024 0.00000 -0.06148 -0.06154 -3.05093 D13 0.04642 -0.00016 0.00000 -0.05110 -0.05114 -0.00472 D14 0.07859 0.00007 0.00000 0.01676 0.01660 0.09519 D15 -3.06150 -0.00024 0.00000 0.02606 0.02585 -3.03565 D16 3.08030 0.00049 0.00000 0.03297 0.03305 3.11334 D17 -0.05979 0.00018 0.00000 0.04227 0.04230 -0.01749 D18 3.03788 -0.00035 0.00000 0.10370 0.10369 3.14157 D19 -0.48084 0.00164 0.00000 0.10080 0.10080 -0.38004 D20 0.00522 0.00004 0.00000 0.09283 0.09283 0.09805 D21 2.76967 0.00203 0.00000 0.08993 0.08994 2.85962 D22 -0.00827 0.00014 0.00000 0.03678 0.03669 0.02842 D23 3.11788 0.00013 0.00000 0.03157 0.03152 -3.13378 D24 3.02932 -0.00036 0.00000 0.04778 0.04764 3.07695 D25 -0.12771 -0.00037 0.00000 0.04257 0.04246 -0.08525 D26 0.03239 -0.00015 0.00000 -0.01527 -0.01528 0.01711 D27 -3.10968 -0.00014 0.00000 -0.02373 -0.02372 -3.13340 D28 -3.10763 -0.00047 0.00000 -0.00556 -0.00561 -3.11325 D29 0.03348 -0.00046 0.00000 -0.01402 -0.01405 0.01943 D30 -0.02031 -0.00013 0.00000 -0.00985 -0.00989 -0.03021 D31 3.12192 -0.00001 0.00000 -0.01268 -0.01268 3.10924 D32 3.13741 -0.00012 0.00000 -0.00445 -0.00455 3.13286 D33 -0.00354 0.00001 0.00000 -0.00728 -0.00734 -0.01088 D34 0.00867 0.00013 0.00000 -0.00169 -0.00168 0.00699 D35 -3.13246 0.00013 0.00000 0.00643 0.00643 -3.12603 D36 -3.13354 0.00001 0.00000 0.00103 0.00101 -3.13254 D37 0.00851 0.00000 0.00000 0.00915 0.00912 0.01763 D38 1.84613 -0.00038 0.00000 -0.00717 -0.00717 1.83897 Item Value Threshold Converged? Maximum Force 0.006267 0.000450 NO RMS Force 0.001211 0.000300 NO Maximum Displacement 0.160883 0.001800 NO RMS Displacement 0.051740 0.001200 NO Predicted change in Energy=-4.161657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120160 1.339926 0.555399 2 6 0 0.887456 0.487197 0.200562 3 6 0 0.656657 -0.963809 0.172758 4 6 0 -0.539804 -1.523345 0.528303 5 1 0 2.297995 2.074601 -0.301588 6 1 0 -0.058514 2.413054 0.427178 7 6 0 2.159493 0.992865 -0.306839 8 6 0 1.724894 -1.800462 -0.371288 9 6 0 2.895306 -1.271062 -0.802676 10 6 0 3.119693 0.159963 -0.774903 11 1 0 1.547208 -2.875053 -0.397215 12 1 0 3.700696 -1.901385 -1.180014 13 1 0 4.071708 0.532707 -1.146805 14 16 0 -1.796105 -0.598752 -1.244186 15 8 0 -1.434679 0.792347 -1.065656 16 8 0 -3.032011 -1.249619 -0.947192 17 1 0 -0.699199 -2.594529 0.504124 18 1 0 -1.259891 -1.011707 1.161950 19 1 0 -1.010227 1.038979 1.097173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366875 0.000000 3 C 2.461108 1.469509 0.000000 4 C 2.893987 2.487321 1.367850 0.000000 5 H 2.668642 2.182115 3.485818 4.656935 0.000000 6 H 1.082518 2.157577 3.461127 3.967002 2.489736 7 C 2.461854 1.459874 2.513384 3.783514 1.090579 8 C 3.758325 2.502338 1.461884 2.452532 3.917833 9 C 4.213629 2.851214 2.461184 3.692579 3.435307 10 C 3.695763 2.457945 2.868356 4.233650 2.136598 11 H 4.631808 3.478122 2.184218 2.653172 5.007185 12 H 5.302518 3.940257 3.460522 4.587276 4.306700 13 H 4.595743 3.457879 3.955171 5.319716 2.497576 14 S 3.131417 3.235441 2.856053 2.361118 4.979655 15 O 2.157689 2.662468 2.998573 2.950244 4.020054 16 O 4.176410 4.438028 3.865520 2.909142 6.314761 17 H 3.977166 3.479462 2.146485 1.083248 5.606524 18 H 2.682735 2.789638 2.157302 1.087109 4.932119 19 H 1.084577 2.170156 2.764815 2.666536 3.738098 6 7 8 9 10 6 H 0.000000 7 C 2.734094 0.000000 8 C 4.644546 2.827667 0.000000 9 C 4.879581 2.431592 1.355074 0.000000 10 C 4.077059 1.354545 2.439597 1.448777 0.000000 11 H 5.587669 3.917122 1.089491 2.134140 3.438994 12 H 5.943829 3.393291 2.137292 1.090111 2.179641 13 H 4.803317 2.138657 3.398917 2.180809 1.087925 14 S 3.857934 4.365617 3.821451 4.759860 4.996092 15 O 2.597898 3.678870 4.145806 4.803706 4.607250 16 O 4.913833 5.691265 4.823197 5.929117 6.313483 17 H 5.048988 4.658237 2.696871 4.047191 4.879249 18 H 3.702997 4.227036 3.447012 4.603551 4.930006 19 H 1.800759 3.467059 4.207099 4.919238 4.618828 11 12 13 14 15 11 H 0.000000 12 H 2.489641 0.000000 13 H 4.306717 2.462429 0.000000 14 S 4.132390 5.649406 5.976697 0.000000 15 O 4.773708 5.800116 5.513102 1.448330 0.000000 16 O 4.890170 6.768187 7.326619 1.428040 2.595212 17 H 2.436689 4.761916 5.938579 2.871048 3.804743 18 H 3.712528 5.557314 6.011781 2.499510 2.871827 19 H 4.908494 6.002009 5.578333 2.963398 2.217840 16 17 18 19 16 O 0.000000 17 H 3.058940 0.000000 18 H 2.765049 1.803451 0.000000 19 H 3.674877 3.694702 2.066843 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 -0.010668 1.797195 0.847378 2 6 0 0.898891 0.834527 0.509267 3 6 0 0.561129 -0.588544 0.651549 4 6 0 -0.639292 -1.011113 1.152986 5 1 0 2.375012 2.244613 -0.261673 6 1 0 0.118376 2.843801 0.602823 7 6 0 2.157849 1.182508 -0.142780 8 6 0 1.516368 -1.558912 0.119564 9 6 0 2.682387 -1.171620 -0.451951 10 6 0 3.012313 0.232154 -0.591681 11 1 0 1.259066 -2.612794 0.220153 12 1 0 3.405350 -1.899510 -0.820520 13 1 0 3.954775 0.487705 -1.071305 14 16 0 -1.967750 -0.167436 -0.607210 15 8 0 -1.492004 1.200523 -0.603569 16 8 0 -3.218921 -0.683172 -0.151266 17 1 0 -0.878021 -2.062929 1.253573 18 1 0 -1.264826 -0.382502 1.781764 19 1 0 -0.872182 1.624624 1.483240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9745203 0.6953261 0.5952148 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 336.9912477497 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.012689 0.001455 0.004633 Ang= 1.56 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) = -0.345552073088E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9999 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 0.005284123 -0.001000711 0.003004601 2 6 -0.006962506 -0.000045647 0.000398054 3 6 0.001082670 0.000625544 0.001337051 4 6 0.005018369 0.003084177 0.003777243 5 1 0.000297842 -0.000091727 0.000637816 6 1 0.000809758 -0.000212495 -0.001142698 7 6 0.000938002 -0.001151874 -0.001967777 8 6 0.003552943 0.000391577 -0.000685206 9 6 -0.002186595 -0.001749745 0.001165379 10 6 -0.001411202 0.002287321 0.000736819 11 1 0.000036580 0.000026487 0.000132720 12 1 -0.000155448 0.000023179 -0.000366249 13 1 0.000014913 0.000001492 0.000205250 14 16 -0.004437165 0.001364259 -0.003963350 15 8 -0.000972342 -0.003177921 -0.000963015 16 8 0.000313185 0.000602669 -0.000839651 17 1 -0.001756164 0.001036953 -0.001897765 18 1 0.000191548 -0.001850737 0.000922829 19 1 0.000341488 -0.000162799 -0.000492050 ------------------------------------------------------------------- Cartesian Forces: Max 0.006962506 RMS 0.002055298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019433531 RMS 0.003098083 Search for a saddle point. Step number 17 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40259 0.00569 0.00786 0.00931 0.01411 Eigenvalues --- 0.01590 0.02105 0.02332 0.02444 0.02760 Eigenvalues --- 0.02850 0.03078 0.03281 0.03485 0.04268 Eigenvalues --- 0.07116 0.07314 0.08420 0.09495 0.09701 Eigenvalues --- 0.10913 0.10980 0.11119 0.11410 0.12368 Eigenvalues --- 0.13815 0.14509 0.15406 0.15773 0.16462 Eigenvalues --- 0.17862 0.23845 0.23886 0.24794 0.25289 Eigenvalues --- 0.25694 0.26380 0.26508 0.27605 0.28149 Eigenvalues --- 0.33277 0.38982 0.42929 0.46491 0.49583 Eigenvalues --- 0.50837 0.52507 0.53225 0.62125 0.68998 Eigenvalues --- 0.92322 Eigenvectors required to have negative eigenvalues: R3 A29 R18 A2 D21 1 0.51505 0.44294 -0.26879 0.23151 0.22224 D19 A7 R7 A4 D4 1 0.22157 0.21245 -0.19497 -0.17769 -0.15946 RFO step: Lambda0=1.113010343D-03 Lambda=-2.18247930D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03730949 RMS(Int)= 0.00069362 Iteration 2 RMS(Cart)= 0.00077147 RMS(Int)= 0.00006752 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00006752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58302 -0.00374 0.00000 -0.00256 -0.00256 2.58046 R2 2.04566 -0.00003 0.00000 0.00066 0.00066 2.04632 R3 4.07744 0.00774 0.00000 -0.01525 -0.01525 4.06219 R4 2.04955 -0.00048 0.00000 -0.00183 -0.00183 2.04773 R5 2.77697 -0.00300 0.00000 -0.00347 -0.00343 2.77354 R6 2.75876 0.00031 0.00000 0.00279 0.00285 2.76162 R7 2.58486 -0.00322 0.00000 0.00087 0.00087 2.58573 R8 2.76256 0.00120 0.00000 0.00264 0.00262 2.76518 R9 2.04704 -0.00072 0.00000 0.00086 0.00086 2.04790 R10 2.05434 -0.00046 0.00000 -0.00353 -0.00353 2.05081 R11 2.06090 -0.00005 0.00000 0.00002 0.00002 2.06092 R12 2.55972 -0.00235 0.00000 -0.00179 -0.00177 2.55795 R13 2.56072 -0.00288 0.00000 -0.00216 -0.00222 2.55850 R14 2.05884 -0.00004 0.00000 0.00005 0.00005 2.05889 R15 2.73779 0.00044 0.00000 0.00119 0.00115 2.73894 R16 2.06001 0.00000 0.00000 -0.00006 -0.00006 2.05995 R17 2.05588 -0.00006 0.00000 -0.00021 -0.00021 2.05567 R18 2.73695 -0.00027 0.00000 -0.00488 -0.00488 2.73206 R19 2.69860 -0.00072 0.00000 -0.00270 -0.00270 2.69590 A1 2.14804 -0.00287 0.00000 -0.01003 -0.01006 2.13798 A2 1.66669 0.00914 0.00000 0.00755 0.00756 1.67425 A3 2.16703 0.00174 0.00000 -0.00771 -0.00774 2.15930 A4 1.76938 -0.00733 0.00000 -0.01975 -0.01979 1.74960 A5 1.96165 0.00089 0.00000 0.01897 0.01897 1.98061 A6 1.37444 -0.00031 0.00000 0.00257 0.00262 1.37706 A7 2.10033 0.00592 0.00000 0.01315 0.01298 2.11331 A8 2.11350 -0.00467 0.00000 -0.00834 -0.00855 2.10496 A9 2.06268 -0.00114 0.00000 -0.00120 -0.00132 2.06136 A10 2.13693 -0.00197 0.00000 0.00122 0.00119 2.13812 A11 2.04584 0.00081 0.00000 -0.00010 -0.00018 2.04567 A12 2.09646 0.00122 0.00000 -0.00244 -0.00244 2.09402 A13 2.12635 0.00092 0.00000 -0.00381 -0.00384 2.12251 A14 2.13930 0.00113 0.00000 0.00781 0.00778 2.14709 A15 1.96161 -0.00159 0.00000 0.00010 0.00008 1.96169 A16 2.04042 -0.00040 0.00000 -0.00072 -0.00082 2.03960 A17 2.12325 0.00086 0.00000 0.00197 0.00190 2.12515 A18 2.11946 -0.00046 0.00000 -0.00101 -0.00111 2.11835 A19 2.12472 -0.00013 0.00000 0.00155 0.00141 2.12613 A20 2.04223 0.00005 0.00000 -0.00238 -0.00231 2.03992 A21 2.11604 0.00007 0.00000 0.00076 0.00082 2.11686 A22 2.11013 -0.00036 0.00000 -0.00044 -0.00061 2.10952 A23 2.12050 0.00017 0.00000 0.00100 0.00107 2.12157 A24 2.05256 0.00019 0.00000 -0.00055 -0.00048 2.05208 A25 2.09924 -0.00003 0.00000 -0.00093 -0.00106 2.09818 A26 2.12677 -0.00003 0.00000 0.00106 0.00104 2.12780 A27 2.05714 0.00006 0.00000 0.00002 0.00000 2.05714 A28 2.24991 -0.00035 0.00000 0.00768 0.00768 2.25759 A29 2.08104 0.01943 0.00000 0.02026 0.02026 2.10130 D1 -2.94940 -0.00291 0.00000 0.01944 0.01941 -2.92999 D2 0.06611 -0.00196 0.00000 0.05327 0.05328 0.11939 D3 -1.07479 -0.00630 0.00000 -0.00257 -0.00255 -1.07734 D4 1.94072 -0.00535 0.00000 0.03127 0.03132 1.97204 D5 0.32356 -0.00057 0.00000 0.00577 0.00574 0.32930 D6 -2.94411 0.00038 0.00000 0.03961 0.03961 -2.90451 D7 0.96584 0.00152 0.00000 0.00475 0.00476 0.97060 D8 -3.12956 -0.00053 0.00000 -0.00858 -0.00857 -3.13813 D9 -1.19457 0.00134 0.00000 0.01399 0.01397 -1.18061 D10 -0.03181 -0.00144 0.00000 0.03224 0.03240 0.00060 D11 3.01440 -0.00064 0.00000 0.01618 0.01635 3.03076 D12 -3.05093 -0.00209 0.00000 -0.00008 -0.00010 -3.05103 D13 -0.00472 -0.00130 0.00000 -0.01614 -0.01615 -0.02087 D14 0.09519 -0.00029 0.00000 0.01368 0.01386 0.10905 D15 -3.03565 -0.00025 0.00000 -0.01112 -0.01092 -3.04657 D16 3.11334 0.00115 0.00000 0.04783 0.04778 -3.12206 D17 -0.01749 0.00119 0.00000 0.02303 0.02300 0.00551 D18 3.14157 -0.00194 0.00000 -0.09912 -0.09911 3.04247 D19 -0.38004 -0.00074 0.00000 -0.08568 -0.08567 -0.46571 D20 0.09805 -0.00272 0.00000 -0.08273 -0.08275 0.01530 D21 2.85962 -0.00153 0.00000 -0.06930 -0.06931 2.79030 D22 0.02842 0.00058 0.00000 -0.01392 -0.01389 0.01453 D23 -3.13378 0.00018 0.00000 -0.01771 -0.01770 3.13170 D24 3.07695 0.00117 0.00000 -0.02939 -0.02931 3.04764 D25 -0.08525 0.00077 0.00000 -0.03317 -0.03312 -0.11837 D26 0.01711 -0.00029 0.00000 -0.00016 -0.00012 0.01699 D27 -3.13340 -0.00022 0.00000 0.02104 0.02106 -3.11235 D28 -3.11325 -0.00025 0.00000 -0.02609 -0.02601 -3.13925 D29 0.01943 -0.00017 0.00000 -0.00488 -0.00484 0.01459 D30 -0.03021 0.00034 0.00000 0.03790 0.03789 0.00769 D31 3.10924 -0.00002 0.00000 0.04478 0.04477 -3.12917 D32 3.13286 0.00075 0.00000 0.04188 0.04191 -3.10842 D33 -0.01088 0.00040 0.00000 0.04876 0.04879 0.03791 D34 0.00699 -0.00048 0.00000 -0.03109 -0.03111 -0.02411 D35 -3.12603 -0.00055 0.00000 -0.05147 -0.05144 3.10571 D36 -3.13254 -0.00013 0.00000 -0.03771 -0.03772 3.11293 D37 0.01763 -0.00021 0.00000 -0.05809 -0.05806 -0.04043 D38 1.83897 0.00167 0.00000 -0.01375 -0.01375 1.82521 Item Value Threshold Converged? Maximum Force 0.019434 0.000450 NO RMS Force 0.003098 0.000300 NO Maximum Displacement 0.161061 0.001800 NO RMS Displacement 0.037339 0.001200 NO Predicted change in Energy=-5.974560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118752 1.345792 0.533130 2 6 0 0.881156 0.485157 0.180792 3 6 0 0.664334 -0.966417 0.174368 4 6 0 -0.533925 -1.532405 0.515117 5 1 0 2.307401 2.072566 -0.278757 6 1 0 -0.053087 2.413643 0.365847 7 6 0 2.160767 0.992333 -0.310138 8 6 0 1.744123 -1.801845 -0.352197 9 6 0 2.904994 -1.268860 -0.800918 10 6 0 3.127765 0.162916 -0.767565 11 1 0 1.581348 -2.879115 -0.345657 12 1 0 3.702127 -1.894347 -1.202931 13 1 0 4.091157 0.535659 -1.108557 14 16 0 -1.853683 -0.587689 -1.229704 15 8 0 -1.458117 0.791787 -1.054331 16 8 0 -3.090672 -1.221793 -0.908787 17 1 0 -0.706633 -2.597921 0.418894 18 1 0 -1.242850 -1.057500 1.185669 19 1 0 -0.996937 1.049956 1.094811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365522 0.000000 3 C 2.467437 1.467692 0.000000 4 C 2.908042 2.486922 1.368312 0.000000 5 H 2.659620 2.182940 3.484309 4.658238 0.000000 6 H 1.082867 2.150841 3.460660 3.978037 2.470577 7 C 2.456062 1.461384 2.512122 3.783743 1.090592 8 C 3.763207 2.501833 1.463268 2.452414 3.915832 9 C 4.214158 2.852411 2.462359 3.691553 3.434370 10 C 3.692002 2.459771 2.868993 4.234071 2.135111 11 H 4.638151 3.476455 2.183976 2.651215 5.005075 12 H 5.302031 3.941397 3.462108 4.585502 4.305318 13 H 4.590728 3.459635 3.955406 5.320205 2.496486 14 S 3.139413 3.258809 2.907793 2.382992 5.029500 15 O 2.149617 2.663034 3.017578 2.952823 4.052288 16 O 4.183770 4.458282 3.916441 2.942948 6.355229 17 H 3.988926 3.476081 2.145029 1.083703 5.602193 18 H 2.732255 2.810866 2.160643 1.085241 4.954405 19 H 1.083611 2.163715 2.769982 2.686822 3.721701 6 7 8 9 10 6 H 0.000000 7 C 2.716290 0.000000 8 C 4.638523 2.825383 0.000000 9 C 4.865431 2.430583 1.353900 0.000000 10 C 4.058106 1.353609 2.438705 1.449386 0.000000 11 H 5.584882 3.914728 1.089517 2.133593 3.438511 12 H 5.926338 3.392019 2.136841 1.090078 2.179855 13 H 4.782829 2.138324 3.397731 2.181264 1.087812 14 S 3.846547 4.411108 3.897229 4.826267 5.058834 15 O 2.573215 3.700049 4.180222 4.831896 4.637675 16 O 4.905916 5.730475 4.901173 5.996821 6.372309 17 H 5.054277 4.652246 2.689707 4.037102 4.871603 18 H 3.759851 4.245452 3.441088 4.603890 4.940325 19 H 1.811597 3.456630 4.211889 4.918919 4.611773 11 12 13 14 15 11 H 0.000000 12 H 2.490460 0.000000 13 H 4.306023 2.462758 0.000000 14 S 4.222749 5.707460 6.051256 0.000000 15 O 4.818307 5.819409 5.555446 1.445745 0.000000 16 O 4.989149 6.832348 7.396432 1.426611 2.596329 17 H 2.428676 4.750000 5.930532 2.841590 3.771636 18 H 3.693147 5.555045 6.021067 2.535323 2.912697 19 H 4.915292 6.002478 5.568485 2.969724 2.213177 16 17 18 19 16 O 0.000000 17 H 3.056159 0.000000 18 H 2.797889 1.802323 0.000000 19 H 3.682252 3.721311 2.123700 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 -0.010195 1.783631 0.844341 2 6 0 0.897812 0.824219 0.498359 3 6 0 0.583947 -0.602488 0.640187 4 6 0 -0.618294 -1.046805 1.119223 5 1 0 2.385959 2.256323 -0.208552 6 1 0 0.113503 2.825449 0.576170 7 6 0 2.164880 1.191229 -0.130518 8 6 0 1.559035 -1.557673 0.112950 9 6 0 2.713163 -1.152602 -0.467525 10 6 0 3.033784 0.256295 -0.581252 11 1 0 1.325163 -2.615384 0.229574 12 1 0 3.431342 -1.867577 -0.869146 13 1 0 3.989428 0.526014 -1.025472 14 16 0 -2.007904 -0.159377 -0.601273 15 8 0 -1.507509 1.196873 -0.582062 16 8 0 -3.254847 -0.670195 -0.132852 17 1 0 -0.869543 -2.100884 1.133466 18 1 0 -1.237227 -0.465036 1.794660 19 1 0 -0.858123 1.602865 1.494382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9952615 0.6828641 0.5847408 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 336.3773358598 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006267 -0.001610 -0.001714 Ang= -0.77 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) = -0.385636282459E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9999 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 0.003752409 -0.001550669 0.001884784 2 6 -0.002335297 -0.000129671 0.002664133 3 6 -0.000940143 0.000129474 0.000083228 4 6 0.004395020 0.001813186 0.002022758 5 1 -0.000076048 -0.000019713 -0.000156669 6 1 -0.000029864 -0.000127410 0.000056771 7 6 0.000555446 -0.000926683 -0.001179711 8 6 0.001697497 0.000354861 -0.001071504 9 6 -0.001474747 -0.000994858 0.000073911 10 6 -0.000905483 0.001327925 0.000736325 11 1 -0.000222115 0.000050561 -0.000625601 12 1 0.000318070 -0.000090530 0.000774160 13 1 -0.000220512 0.000055626 -0.000468799 14 16 -0.002211299 0.000480563 -0.002061477 15 8 -0.001166305 -0.001749851 -0.001287760 16 8 0.000256140 0.000331756 -0.000523467 17 1 -0.000712417 0.000782662 0.000423596 18 1 -0.000346786 -0.000426052 -0.000908313 19 1 -0.000333566 0.000688824 -0.000436363 ------------------------------------------------------------------- Cartesian Forces: Max 0.004395020 RMS 0.001282790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009898115 RMS 0.001639819 Search for a saddle point. Step number 18 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.36770 0.00431 0.00984 0.01176 0.01384 Eigenvalues --- 0.01806 0.02103 0.02318 0.02527 0.02763 Eigenvalues --- 0.02880 0.03082 0.03292 0.03481 0.04080 Eigenvalues --- 0.06917 0.07305 0.08402 0.09471 0.09698 Eigenvalues --- 0.10911 0.10978 0.11119 0.11369 0.12363 Eigenvalues --- 0.13788 0.14585 0.15423 0.15778 0.16492 Eigenvalues --- 0.17964 0.23877 0.23894 0.24793 0.25287 Eigenvalues --- 0.25702 0.26381 0.26511 0.27604 0.28149 Eigenvalues --- 0.33146 0.38830 0.43043 0.46476 0.49650 Eigenvalues --- 0.52169 0.52700 0.53249 0.62543 0.69160 Eigenvalues --- 0.92241 Eigenvectors required to have negative eigenvalues: R3 A29 R18 A2 A7 1 0.54233 0.44710 -0.30212 0.21405 0.21175 D19 D21 R7 A4 A8 1 0.21127 0.20790 -0.19350 -0.17183 -0.14426 RFO step: Lambda0=3.644133027D-04 Lambda=-3.76787890D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01837960 RMS(Int)= 0.00011134 Iteration 2 RMS(Cart)= 0.00014955 RMS(Int)= 0.00001745 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58046 -0.00202 0.00000 -0.00346 -0.00346 2.57700 R2 2.04632 -0.00014 0.00000 -0.00018 -0.00018 2.04614 R3 4.06219 0.00505 0.00000 -0.05427 -0.05427 4.00791 R4 2.04773 -0.00014 0.00000 0.00065 0.00065 2.04838 R5 2.77354 -0.00242 0.00000 -0.00496 -0.00495 2.76859 R6 2.76162 -0.00009 0.00000 -0.00068 -0.00067 2.76095 R7 2.58573 -0.00344 0.00000 -0.00067 -0.00067 2.58507 R8 2.76518 0.00058 0.00000 0.00057 0.00057 2.76574 R9 2.04790 -0.00069 0.00000 -0.00099 -0.00099 2.04691 R10 2.05081 -0.00052 0.00000 -0.00007 -0.00007 2.05074 R11 2.06092 -0.00003 0.00000 -0.00005 -0.00005 2.06087 R12 2.55795 -0.00138 0.00000 -0.00220 -0.00220 2.55576 R13 2.55850 -0.00164 0.00000 -0.00244 -0.00245 2.55605 R14 2.05889 -0.00002 0.00000 -0.00012 -0.00012 2.05877 R15 2.73894 0.00042 0.00000 0.00114 0.00113 2.74007 R16 2.05995 0.00000 0.00000 0.00007 0.00007 2.06002 R17 2.05567 -0.00003 0.00000 -0.00001 -0.00001 2.05566 R18 2.73206 0.00007 0.00000 0.01305 0.01305 2.74511 R19 2.69590 -0.00049 0.00000 -0.00035 -0.00035 2.69556 A1 2.13798 -0.00099 0.00000 0.00229 0.00228 2.14026 A2 1.67425 0.00384 0.00000 0.00127 0.00127 1.67552 A3 2.15930 0.00125 0.00000 0.00002 0.00000 2.15929 A4 1.74960 -0.00352 0.00000 -0.00493 -0.00493 1.74467 A5 1.98061 -0.00035 0.00000 -0.00307 -0.00307 1.97754 A6 1.37706 0.00032 0.00000 0.01021 0.01021 1.38727 A7 2.11331 0.00181 0.00000 -0.00430 -0.00438 2.10894 A8 2.10496 -0.00134 0.00000 0.00151 0.00143 2.10639 A9 2.06136 -0.00047 0.00000 0.00111 0.00106 2.06242 A10 2.13812 -0.00215 0.00000 -0.00743 -0.00744 2.13068 A11 2.04567 0.00073 0.00000 0.00065 0.00064 2.04631 A12 2.09402 0.00148 0.00000 0.00593 0.00592 2.09993 A13 2.12251 0.00091 0.00000 0.00423 0.00422 2.12673 A14 2.14709 0.00038 0.00000 0.00044 0.00044 2.14752 A15 1.96169 -0.00099 0.00000 -0.00749 -0.00750 1.95419 A16 2.03960 -0.00014 0.00000 0.00000 -0.00001 2.03959 A17 2.12515 0.00027 0.00000 -0.00106 -0.00105 2.12410 A18 2.11835 -0.00013 0.00000 0.00113 0.00111 2.11946 A19 2.12613 -0.00033 0.00000 -0.00118 -0.00121 2.12492 A20 2.03992 0.00021 0.00000 0.00039 0.00040 2.04032 A21 2.11686 0.00012 0.00000 0.00092 0.00093 2.11779 A22 2.10952 -0.00026 0.00000 0.00016 0.00013 2.10965 A23 2.12157 0.00011 0.00000 0.00055 0.00057 2.12214 A24 2.05208 0.00016 0.00000 -0.00072 -0.00070 2.05138 A25 2.09818 0.00006 0.00000 0.00016 0.00015 2.09833 A26 2.12780 -0.00006 0.00000 0.00060 0.00061 2.12841 A27 2.05714 0.00000 0.00000 -0.00074 -0.00074 2.05640 A28 2.25759 -0.00005 0.00000 -0.00533 -0.00533 2.25226 A29 2.10130 0.00990 0.00000 0.00330 0.00330 2.10460 D1 -2.92999 -0.00145 0.00000 0.00497 0.00496 -2.92503 D2 0.11939 -0.00147 0.00000 -0.01674 -0.01673 0.10266 D3 -1.07734 -0.00337 0.00000 0.00050 0.00049 -1.07686 D4 1.97204 -0.00339 0.00000 -0.02122 -0.02121 1.95083 D5 0.32930 -0.00047 0.00000 0.01362 0.01360 0.34290 D6 -2.90451 -0.00049 0.00000 -0.00810 -0.00809 -2.91260 D7 0.97060 0.00066 0.00000 0.00324 0.00325 0.97385 D8 -3.13813 -0.00014 0.00000 0.00477 0.00477 -3.13335 D9 -1.18061 0.00002 0.00000 0.00348 0.00346 -1.17715 D10 0.00060 -0.00111 0.00000 -0.01976 -0.01976 -0.01916 D11 3.03076 -0.00047 0.00000 -0.02814 -0.02811 3.00265 D12 -3.05103 -0.00104 0.00000 0.00141 0.00137 -3.04965 D13 -0.02087 -0.00040 0.00000 -0.00698 -0.00697 -0.02784 D14 0.10905 -0.00009 0.00000 0.01091 0.01094 0.11999 D15 -3.04657 0.00018 0.00000 0.01657 0.01660 -3.02997 D16 -3.12206 0.00000 0.00000 -0.01046 -0.01047 -3.13254 D17 0.00551 0.00028 0.00000 -0.00480 -0.00481 0.00069 D18 3.04247 0.00021 0.00000 0.01544 0.01545 3.05791 D19 -0.46571 0.00101 0.00000 0.00434 0.00435 -0.46136 D20 0.01530 -0.00039 0.00000 0.02441 0.02440 0.03970 D21 2.79030 0.00041 0.00000 0.01331 0.01330 2.80361 D22 0.01453 0.00036 0.00000 0.01637 0.01638 0.03091 D23 3.13170 0.00024 0.00000 0.02266 0.02267 -3.12881 D24 3.04764 0.00074 0.00000 0.00732 0.00730 3.05494 D25 -0.11837 0.00062 0.00000 0.01361 0.01359 -0.10478 D26 0.01699 -0.00008 0.00000 0.00796 0.00797 0.02497 D27 -3.11235 -0.00027 0.00000 0.00630 0.00631 -3.10604 D28 -3.13925 0.00020 0.00000 0.01387 0.01388 -3.12537 D29 0.01459 0.00001 0.00000 0.01221 0.01221 0.02681 D30 0.00769 -0.00016 0.00000 -0.01388 -0.01389 -0.00620 D31 -3.12917 -0.00044 0.00000 -0.01213 -0.01213 -3.14130 D32 -3.10842 -0.00004 0.00000 -0.02044 -0.02045 -3.12887 D33 0.03791 -0.00031 0.00000 -0.01869 -0.01869 0.01922 D34 -0.02411 0.00003 0.00000 0.00141 0.00142 -0.02269 D35 3.10571 0.00021 0.00000 0.00302 0.00303 3.10874 D36 3.11293 0.00029 0.00000 -0.00027 -0.00027 3.11266 D37 -0.04043 0.00047 0.00000 0.00134 0.00134 -0.03909 D38 1.82521 0.00096 0.00000 0.00312 0.00312 1.82834 Item Value Threshold Converged? Maximum Force 0.009898 0.000450 NO RMS Force 0.001640 0.000300 NO Maximum Displacement 0.063431 0.001800 NO RMS Displacement 0.018393 0.001200 NO Predicted change in Energy=-7.672693D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124391 1.337794 0.531608 2 6 0 0.882112 0.482392 0.192650 3 6 0 0.665162 -0.966504 0.183853 4 6 0 -0.534722 -1.523571 0.532086 5 1 0 2.299595 2.072835 -0.281636 6 1 0 -0.064570 2.405690 0.363051 7 6 0 2.157415 0.991854 -0.306003 8 6 0 1.736730 -1.801139 -0.361268 9 6 0 2.897338 -1.268168 -0.806761 10 6 0 3.122020 0.163764 -0.767434 11 1 0 1.564484 -2.876786 -0.376403 12 1 0 3.693680 -1.892285 -1.212555 13 1 0 4.085244 0.536145 -1.109281 14 16 0 -1.821274 -0.596539 -1.235471 15 8 0 -1.424551 0.788731 -1.051528 16 8 0 -3.067076 -1.222134 -0.933301 17 1 0 -0.715363 -2.588539 0.451562 18 1 0 -1.237742 -1.042260 1.204223 19 1 0 -1.003573 1.040637 1.091693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363691 0.000000 3 C 2.460512 1.465075 0.000000 4 C 2.890637 2.479218 1.367959 0.000000 5 H 2.660330 2.182594 3.482188 4.650767 0.000000 6 H 1.082770 2.150423 3.454897 3.960897 2.472992 7 C 2.455180 1.461029 2.510368 3.778539 1.090563 8 C 3.756847 2.500342 1.463568 2.456546 3.915461 9 C 4.208695 2.850336 2.460676 3.692801 3.434437 10 C 3.688501 2.457737 2.866810 4.231738 2.134698 11 H 4.630277 3.474698 2.184455 2.657670 5.004810 12 H 5.296526 3.939366 3.461061 4.589020 4.304912 13 H 4.588702 3.458030 3.953113 5.317950 2.496989 14 S 3.121478 3.242208 2.886819 2.374629 5.001692 15 O 2.120897 2.638657 2.995649 2.940470 4.013841 16 O 4.166364 4.446263 3.904226 2.941265 6.331086 17 H 3.971366 3.471251 2.146746 1.083177 5.599640 18 H 2.712309 2.800290 2.160542 1.085204 4.942100 19 H 1.083955 2.162342 2.763597 2.666110 3.723222 6 7 8 9 10 6 H 0.000000 7 C 2.717312 0.000000 8 C 4.633221 2.825039 0.000000 9 C 4.861953 2.430215 1.352602 0.000000 10 C 4.056918 1.352447 2.438205 1.449985 0.000000 11 H 5.577200 3.914448 1.089456 2.132923 3.438570 12 H 5.922801 3.391195 2.136036 1.090116 2.179969 13 H 4.783714 2.137627 3.396754 2.181326 1.087809 14 S 3.828140 4.383705 3.856772 4.785413 5.023273 15 O 2.542664 3.664362 4.144585 4.792646 4.598108 16 O 4.884330 5.708814 4.872271 5.965933 6.344535 17 H 5.037230 4.652524 2.700640 4.047020 4.877154 18 H 3.737949 4.236213 3.445888 4.603692 4.934516 19 H 1.809977 3.456557 4.206667 4.914449 4.609314 11 12 13 14 15 11 H 0.000000 12 H 2.490355 0.000000 13 H 4.305745 2.461963 0.000000 14 S 4.171436 5.665175 6.015467 0.000000 15 O 4.777670 5.780144 5.515883 1.452651 0.000000 16 O 4.949682 6.799625 7.367373 1.426428 2.599124 17 H 2.442605 4.763793 5.936810 2.834993 3.764064 18 H 3.703557 5.557183 6.014802 2.547800 2.911329 19 H 4.908811 5.997981 5.567302 2.960519 2.198653 16 17 18 19 16 O 0.000000 17 H 3.052124 0.000000 18 H 2.819189 1.797320 0.000000 19 H 3.671346 3.696451 2.099037 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 -0.018876 1.783573 0.835020 2 6 0 0.894132 0.825439 0.506314 3 6 0 0.576209 -0.597045 0.654330 4 6 0 -0.627262 -1.025407 1.143694 5 1 0 2.376033 2.251404 -0.224650 6 1 0 0.101637 2.823794 0.559687 7 6 0 2.156950 1.186980 -0.133361 8 6 0 1.538505 -1.558400 0.114134 9 6 0 2.693287 -1.159787 -0.466484 10 6 0 3.020205 0.248039 -0.583133 11 1 0 1.290659 -2.614357 0.216316 12 1 0 3.408098 -1.878112 -0.868239 13 1 0 3.975973 0.511958 -1.030550 14 16 0 -1.985886 -0.166544 -0.604264 15 8 0 -1.479373 1.194814 -0.585725 16 8 0 -3.243574 -0.663586 -0.150537 17 1 0 -0.888052 -2.076074 1.180573 18 1 0 -1.237523 -0.431805 1.816660 19 1 0 -0.867979 1.607728 1.485452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9919768 0.6902667 0.5915685 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 336.9502289365 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002814 0.001077 0.001014 Ang= 0.36 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) = -0.375835957504E-02 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9999 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 0.000127676 0.001342803 0.002750682 2 6 0.000942301 -0.001639350 0.000366829 3 6 0.000695163 -0.000010583 -0.000516708 4 6 0.002439834 0.000289686 0.001638431 5 1 0.000084587 0.000012009 0.000131175 6 1 0.000127407 0.000134695 -0.000119268 7 6 -0.000559196 -0.000004171 -0.000413426 8 6 -0.000386529 -0.000235317 0.000020067 9 6 0.000171375 0.000241242 -0.000369412 10 6 0.000525420 -0.000200815 0.000426743 11 1 -0.000093377 0.000008456 -0.000117276 12 1 0.000242371 -0.000084377 0.000499625 13 1 -0.000252825 0.000075090 -0.000616363 14 16 -0.000478652 0.003821948 -0.001035459 15 8 -0.002094953 -0.004811665 -0.001868705 16 8 -0.000348518 0.000051766 -0.000253849 17 1 -0.000486515 0.000449978 -0.000065157 18 1 -0.000367339 -0.000193322 -0.000764931 19 1 -0.000288228 0.000751925 0.000307002 ------------------------------------------------------------------- Cartesian Forces: Max 0.004811665 RMS 0.001138734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007498930 RMS 0.001331081 Search for a saddle point. Step number 19 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27213 -0.00232 0.00831 0.01078 0.01222 Eigenvalues --- 0.01817 0.02083 0.02287 0.02531 0.02759 Eigenvalues --- 0.02958 0.03082 0.03204 0.03452 0.04029 Eigenvalues --- 0.06744 0.07222 0.08161 0.09542 0.09747 Eigenvalues --- 0.10912 0.10982 0.11120 0.11442 0.12413 Eigenvalues --- 0.13763 0.14576 0.15429 0.15800 0.16500 Eigenvalues --- 0.18364 0.23880 0.24007 0.24794 0.25290 Eigenvalues --- 0.25712 0.26380 0.26520 0.27614 0.28149 Eigenvalues --- 0.32986 0.39050 0.43118 0.46280 0.49719 Eigenvalues --- 0.52342 0.53004 0.53300 0.63067 0.69356 Eigenvalues --- 0.92130 Eigenvectors required to have negative eigenvalues: A29 R3 R18 D21 D19 1 0.44918 0.44581 -0.30186 0.28326 0.21854 A2 R7 A7 A4 D4 1 0.21106 -0.20166 0.19913 -0.19025 -0.16280 RFO step: Lambda0=3.719845619D-04 Lambda=-2.78536934D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.821 Iteration 1 RMS(Cart)= 0.09217593 RMS(Int)= 0.00748713 Iteration 2 RMS(Cart)= 0.01202133 RMS(Int)= 0.00067971 Iteration 3 RMS(Cart)= 0.00008986 RMS(Int)= 0.00067848 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00067848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57700 0.00294 0.00000 -0.03292 -0.03292 2.54409 R2 2.04614 0.00016 0.00000 -0.00409 -0.00409 2.04205 R3 4.00791 0.00439 0.00000 0.25911 0.25911 4.26703 R4 2.04838 0.00019 0.00000 -0.00372 -0.00372 2.04466 R5 2.76859 -0.00058 0.00000 0.01700 0.01708 2.78567 R6 2.76095 0.00015 0.00000 0.01235 0.01251 2.77345 R7 2.58507 -0.00141 0.00000 -0.01889 -0.01889 2.56617 R8 2.76574 -0.00003 0.00000 0.01076 0.01066 2.77641 R9 2.04691 -0.00036 0.00000 0.00525 0.00525 2.05216 R10 2.05074 -0.00032 0.00000 0.00447 0.00447 2.05521 R11 2.06087 0.00003 0.00000 0.00041 0.00041 2.06127 R12 2.55576 0.00033 0.00000 -0.01130 -0.01122 2.54454 R13 2.55605 0.00017 0.00000 -0.00990 -0.01006 2.54599 R14 2.05877 0.00001 0.00000 0.00141 0.00141 2.06018 R15 2.74007 -0.00021 0.00000 0.00903 0.00895 2.74903 R16 2.06002 0.00004 0.00000 -0.00014 -0.00014 2.05988 R17 2.05566 0.00000 0.00000 0.00090 0.00090 2.05656 R18 2.74511 -0.00330 0.00000 -0.00776 -0.00776 2.73735 R19 2.69556 0.00023 0.00000 -0.00396 -0.00396 2.69160 A1 2.14026 -0.00137 0.00000 0.01310 0.01253 2.15279 A2 1.67552 0.00386 0.00000 -0.05354 -0.05346 1.62206 A3 2.15929 0.00153 0.00000 -0.01555 -0.01843 2.14086 A4 1.74467 -0.00265 0.00000 0.05143 0.05143 1.79610 A5 1.97754 -0.00028 0.00000 0.01194 0.01169 1.98923 A6 1.38727 -0.00021 0.00000 -0.07732 -0.07815 1.30912 A7 2.10894 0.00269 0.00000 0.00857 0.00694 2.11588 A8 2.10639 -0.00182 0.00000 0.00127 -0.00036 2.10603 A9 2.06242 -0.00084 0.00000 0.00077 -0.00115 2.06127 A10 2.13068 -0.00072 0.00000 0.02481 0.02420 2.15488 A11 2.04631 0.00077 0.00000 -0.00939 -0.01074 2.03557 A12 2.09993 -0.00002 0.00000 -0.00732 -0.00800 2.09194 A13 2.12673 0.00047 0.00000 -0.01193 -0.01202 2.11471 A14 2.14752 0.00041 0.00000 0.00070 0.00062 2.14814 A15 1.95419 -0.00056 0.00000 0.01973 0.01964 1.97383 A16 2.03959 -0.00023 0.00000 -0.00537 -0.00530 2.03430 A17 2.12410 0.00051 0.00000 0.00165 0.00138 2.12549 A18 2.11946 -0.00028 0.00000 0.00384 0.00392 2.12338 A19 2.12492 -0.00010 0.00000 0.00778 0.00689 2.13181 A20 2.04032 0.00001 0.00000 -0.00588 -0.00565 2.03467 A21 2.11779 0.00009 0.00000 -0.00241 -0.00218 2.11562 A22 2.10965 -0.00028 0.00000 0.00108 0.00031 2.10996 A23 2.12214 0.00012 0.00000 0.00214 0.00246 2.12460 A24 2.05138 0.00015 0.00000 -0.00312 -0.00281 2.04857 A25 2.09833 -0.00006 0.00000 0.00170 0.00119 2.09952 A26 2.12841 0.00001 0.00000 0.00233 0.00253 2.13093 A27 2.05640 0.00005 0.00000 -0.00388 -0.00369 2.05271 A28 2.25226 -0.00023 0.00000 0.01002 0.01002 2.26227 A29 2.10460 0.00750 0.00000 -0.06077 -0.06077 2.04383 D1 -2.92503 -0.00113 0.00000 -0.12707 -0.12716 -3.05219 D2 0.10266 -0.00091 0.00000 -0.01616 -0.01601 0.08665 D3 -1.07686 -0.00209 0.00000 -0.09761 -0.09823 -1.17509 D4 1.95083 -0.00187 0.00000 0.01330 0.01292 1.96375 D5 0.34290 0.00021 0.00000 -0.22593 -0.22558 0.11732 D6 -2.91260 0.00043 0.00000 -0.11502 -0.11443 -3.02703 D7 0.97385 0.00115 0.00000 -0.02547 -0.02315 0.95070 D8 -3.13335 0.00016 0.00000 -0.01428 -0.01396 3.13587 D9 -1.17715 0.00019 0.00000 -0.01753 -0.02017 -1.19732 D10 -0.01916 -0.00026 0.00000 0.13876 0.13833 0.11917 D11 3.00265 0.00006 0.00000 0.21521 0.21516 -3.06538 D12 -3.04965 -0.00040 0.00000 0.03056 0.02992 -3.01974 D13 -0.02784 -0.00008 0.00000 0.10701 0.10674 0.07890 D14 0.11999 -0.00030 0.00000 -0.16710 -0.16702 -0.04704 D15 -3.02997 -0.00029 0.00000 -0.15135 -0.15155 3.10167 D16 -3.13254 0.00014 0.00000 -0.05859 -0.05876 3.09188 D17 0.00069 0.00015 0.00000 -0.04283 -0.04329 -0.04260 D18 3.05791 -0.00013 0.00000 -0.01290 -0.01271 3.04520 D19 -0.46136 0.00084 0.00000 0.01937 0.01959 -0.44177 D20 0.03970 -0.00051 0.00000 -0.09160 -0.09182 -0.05212 D21 2.80361 0.00046 0.00000 -0.05932 -0.05951 2.74409 D22 0.03091 0.00003 0.00000 -0.09598 -0.09576 -0.06486 D23 -3.12881 -0.00004 0.00000 -0.12755 -0.12708 3.02729 D24 3.05494 0.00030 0.00000 -0.01863 -0.01952 3.03542 D25 -0.10478 0.00022 0.00000 -0.05020 -0.05084 -0.15562 D26 0.02497 -0.00016 0.00000 -0.03870 -0.03857 -0.01360 D27 -3.10604 -0.00029 0.00000 -0.05585 -0.05565 3.12150 D28 -3.12537 -0.00015 0.00000 -0.02226 -0.02235 3.13546 D29 0.02681 -0.00028 0.00000 -0.03942 -0.03943 -0.01262 D30 -0.00620 -0.00002 0.00000 0.01634 0.01643 0.01023 D31 -3.14130 -0.00020 0.00000 -0.00183 -0.00164 3.14024 D32 -3.12887 0.00005 0.00000 0.04934 0.04921 -3.07966 D33 0.01922 -0.00013 0.00000 0.03116 0.03114 0.05036 D34 -0.02269 0.00010 0.00000 0.05360 0.05391 0.03122 D35 3.10874 0.00023 0.00000 0.07010 0.07028 -3.10417 D36 3.11266 0.00028 0.00000 0.07108 0.07124 -3.09929 D37 -0.03909 0.00040 0.00000 0.08757 0.08760 0.04851 D38 1.82834 0.00075 0.00000 0.05997 0.05997 1.88831 Item Value Threshold Converged? Maximum Force 0.007499 0.000450 NO RMS Force 0.001331 0.000300 NO Maximum Displacement 0.388628 0.001800 NO RMS Displacement 0.094838 0.001200 NO Predicted change in Energy=-1.086420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071126 1.334659 0.622425 2 6 0 0.861823 0.486990 0.149657 3 6 0 0.638890 -0.970164 0.145905 4 6 0 -0.543498 -1.547674 0.481310 5 1 0 2.251928 2.077125 -0.410977 6 1 0 0.021489 2.409949 0.568704 7 6 0 2.132890 0.993263 -0.381441 8 6 0 1.761093 -1.806902 -0.300311 9 6 0 2.912462 -1.277458 -0.757700 10 6 0 3.099707 0.163905 -0.817933 11 1 0 1.635982 -2.885157 -0.199068 12 1 0 3.741327 -1.904705 -1.085936 13 1 0 4.036634 0.534055 -1.229659 14 16 0 -1.851208 -0.524363 -1.262403 15 8 0 -1.511102 0.868045 -1.053094 16 8 0 -3.068906 -1.212326 -0.992884 17 1 0 -0.694427 -2.618394 0.380904 18 1 0 -1.270615 -1.074031 1.136878 19 1 0 -0.972824 0.995099 1.114707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346272 0.000000 3 C 2.458333 1.474113 0.000000 4 C 2.924191 2.494950 1.357960 0.000000 5 H 2.648727 2.185230 3.492560 4.663662 0.000000 6 H 1.080607 2.139985 3.461951 3.998703 2.458740 7 C 2.445810 1.467647 2.522930 3.789955 1.090778 8 C 3.752050 2.504615 1.469211 2.447299 3.916482 9 C 4.198773 2.853365 2.465778 3.681280 3.436531 10 C 3.674164 2.459418 2.875885 4.229714 2.131842 11 H 4.625573 3.477399 2.186413 2.646112 5.004851 12 H 5.286471 3.941882 3.466398 4.576402 4.304515 13 H 4.576557 3.461813 3.962261 5.314002 2.497294 14 S 3.190178 3.221380 2.895283 2.407864 4.932382 15 O 2.258013 2.687488 3.072308 3.020985 4.004320 16 O 4.252416 4.432122 3.886288 2.943364 6.282545 17 H 4.009173 3.481207 2.132985 1.085957 5.599641 18 H 2.739567 2.821114 2.153840 1.087569 4.973323 19 H 1.081989 2.134345 2.720010 2.655411 3.727937 6 7 8 9 10 6 H 0.000000 7 C 2.714367 0.000000 8 C 4.643624 2.825906 0.000000 9 C 4.869706 2.430119 1.347281 0.000000 10 C 4.054985 1.346512 2.438012 1.454722 0.000000 11 H 5.588758 3.914374 1.090200 2.127479 3.438352 12 H 5.932223 3.388451 2.132627 1.090044 2.182350 13 H 4.782727 2.134147 3.394385 2.183595 1.088283 14 S 3.933209 4.353427 3.952120 4.849168 5.018250 15 O 2.712293 3.707490 4.292935 4.925277 4.670190 16 O 5.010985 5.683060 4.915493 5.986344 6.322690 17 H 5.082523 4.649620 2.674351 4.013001 4.855292 18 H 3.759052 4.261789 3.434220 4.596623 4.945047 19 H 1.813443 3.447306 4.162666 4.875025 4.583829 11 12 13 14 15 11 H 0.000000 12 H 2.486020 0.000000 13 H 4.303052 2.460775 0.000000 14 S 4.343332 5.763066 5.982307 0.000000 15 O 4.971924 5.939464 5.560584 1.448545 0.000000 16 O 5.056133 6.845971 7.320834 1.424332 2.599677 17 H 2.416266 4.726191 5.908873 2.902338 3.857274 18 H 3.676036 5.545312 6.029372 2.528987 2.936916 19 H 4.856775 5.956082 5.550070 2.954823 2.237241 16 17 18 19 16 O 0.000000 17 H 3.082607 0.000000 18 H 2.790853 1.813435 0.000000 19 H 3.702462 3.697743 2.090567 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 0.031359 1.747422 0.973285 2 6 0 0.873235 0.815639 0.488027 3 6 0 0.575788 -0.622699 0.613390 4 6 0 -0.600183 -1.105324 1.091116 5 1 0 2.288063 2.278632 -0.307676 6 1 0 0.174298 2.809013 0.830787 7 6 0 2.116239 1.208332 -0.186303 8 6 0 1.608843 -1.552722 0.137538 9 6 0 2.740574 -1.124784 -0.455101 10 6 0 2.995989 0.295380 -0.639795 11 1 0 1.437676 -2.612015 0.330245 12 1 0 3.503236 -1.820798 -0.804538 13 1 0 3.910265 0.580388 -1.156738 14 16 0 -2.003783 -0.133602 -0.606961 15 8 0 -1.574772 1.247989 -0.533213 16 8 0 -3.226475 -0.728822 -0.183334 17 1 0 -0.814659 -2.169874 1.085121 18 1 0 -1.240337 -0.545036 1.768675 19 1 0 -0.839095 1.496524 1.564943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9512843 0.6830184 0.5847887 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 335.8204776610 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.015088 -0.003185 -0.005906 Ang= -1.89 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) = -0.324183126054E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9999 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 -0.005560551 0.005605962 0.003364447 2 6 0.010243178 -0.006725628 0.003894871 3 6 0.007778190 -0.000312524 -0.001087047 4 6 0.002755706 -0.000157580 0.006741008 5 1 0.000021097 0.000068715 0.000243054 6 1 -0.000670245 0.000818180 -0.000207974 7 6 -0.004176206 0.001595548 -0.000718826 8 6 -0.003574565 -0.001733229 0.000107602 9 6 0.003150152 0.002045194 -0.001058359 10 6 0.002446016 -0.002692843 -0.002808641 11 1 -0.000918005 -0.000094159 -0.001715608 12 1 0.000305206 0.000012948 0.000322820 13 1 0.000347350 -0.000070586 0.000706410 14 16 -0.002512208 0.010385259 -0.004900683 15 8 -0.004731519 -0.012093711 -0.003134565 16 8 -0.000363581 0.000177390 -0.000358466 17 1 -0.002007179 0.001627856 0.000795934 18 1 -0.001041390 -0.001205833 -0.002655861 19 1 -0.001491446 0.002749041 0.002469883 ------------------------------------------------------------------- Cartesian Forces: Max 0.012093711 RMS 0.003704080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024081429 RMS 0.004201326 Search for a saddle point. Step number 20 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27406 0.00372 0.00862 0.01187 0.01253 Eigenvalues --- 0.01826 0.02087 0.02344 0.02522 0.02746 Eigenvalues --- 0.02918 0.03082 0.03163 0.03412 0.04016 Eigenvalues --- 0.06685 0.07215 0.07991 0.09556 0.09702 Eigenvalues --- 0.10908 0.10962 0.11120 0.11343 0.12431 Eigenvalues --- 0.13741 0.14578 0.15415 0.15817 0.16520 Eigenvalues --- 0.18506 0.23863 0.24128 0.24795 0.25307 Eigenvalues --- 0.25713 0.26381 0.26523 0.27611 0.28148 Eigenvalues --- 0.32944 0.39582 0.43148 0.46416 0.49757 Eigenvalues --- 0.52394 0.53071 0.53336 0.63180 0.69496 Eigenvalues --- 0.92264 Eigenvectors required to have negative eigenvalues: R3 A29 R18 D21 D19 1 0.52165 0.42190 -0.30201 0.26794 0.22259 R7 A2 A7 A4 D4 1 -0.20113 0.19991 0.19865 -0.18031 -0.15392 RFO step: Lambda0=2.828976903D-03 Lambda=-3.60107117D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03719690 RMS(Int)= 0.00124601 Iteration 2 RMS(Cart)= 0.00146053 RMS(Int)= 0.00037775 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00037774 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54409 0.01446 0.00000 0.03930 0.03930 2.58339 R2 2.04205 0.00077 0.00000 0.00487 0.00487 2.04692 R3 4.26703 0.01140 0.00000 -0.20235 -0.20235 4.06468 R4 2.04466 0.00150 0.00000 0.00235 0.00235 2.04701 R5 2.78567 -0.00037 0.00000 -0.01251 -0.01238 2.77329 R6 2.77345 0.00003 0.00000 -0.01695 -0.01685 2.75660 R7 2.56617 0.00135 0.00000 0.03158 0.03158 2.59776 R8 2.77641 -0.00014 0.00000 -0.01573 -0.01571 2.76069 R9 2.05216 -0.00140 0.00000 -0.00573 -0.00573 2.04643 R10 2.05521 -0.00143 0.00000 -0.00414 -0.00414 2.05107 R11 2.06127 0.00006 0.00000 -0.00061 -0.00061 2.06066 R12 2.54454 0.00427 0.00000 0.01664 0.01662 2.56116 R13 2.54599 0.00333 0.00000 0.01565 0.01554 2.56154 R14 2.06018 0.00004 0.00000 -0.00160 -0.00160 2.05859 R15 2.74903 -0.00079 0.00000 -0.01159 -0.01173 2.73730 R16 2.05988 0.00013 0.00000 0.00008 0.00008 2.05997 R17 2.05656 0.00001 0.00000 -0.00081 -0.00081 2.05574 R18 2.73735 -0.00872 0.00000 0.01066 0.01066 2.74801 R19 2.69160 0.00016 0.00000 0.00512 0.00512 2.69671 A1 2.15279 -0.00254 0.00000 -0.01793 -0.01822 2.13458 A2 1.62206 0.01173 0.00000 0.03219 0.03192 1.65398 A3 2.14086 0.00443 0.00000 0.02476 0.02311 2.16397 A4 1.79610 -0.00918 0.00000 -0.04623 -0.04627 1.74983 A5 1.98923 -0.00198 0.00000 -0.00829 -0.00813 1.98109 A6 1.30912 0.00075 0.00000 0.07431 0.07347 1.38259 A7 2.11588 0.00440 0.00000 -0.01421 -0.01501 2.10087 A8 2.10603 -0.00227 0.00000 0.01193 0.01108 2.11712 A9 2.06127 -0.00213 0.00000 0.00211 0.00171 2.06298 A10 2.15488 -0.00407 0.00000 -0.02396 -0.02418 2.13070 A11 2.03557 0.00277 0.00000 0.01208 0.01211 2.04768 A12 2.09194 0.00131 0.00000 0.01070 0.01045 2.10239 A13 2.11471 0.00222 0.00000 0.00669 0.00656 2.12127 A14 2.14814 0.00128 0.00000 -0.00645 -0.00657 2.14157 A15 1.97383 -0.00265 0.00000 -0.00883 -0.00896 1.96487 A16 2.03430 -0.00064 0.00000 0.00792 0.00786 2.04215 A17 2.12549 0.00112 0.00000 -0.00452 -0.00440 2.12108 A18 2.12338 -0.00048 0.00000 -0.00342 -0.00348 2.11990 A19 2.13181 -0.00075 0.00000 -0.00946 -0.00954 2.12227 A20 2.03467 0.00018 0.00000 0.00731 0.00732 2.04199 A21 2.11562 0.00057 0.00000 0.00258 0.00260 2.11822 A22 2.10996 -0.00077 0.00000 0.00069 0.00047 2.11043 A23 2.12460 0.00049 0.00000 -0.00411 -0.00401 2.12059 A24 2.04857 0.00028 0.00000 0.00347 0.00358 2.05215 A25 2.09952 -0.00014 0.00000 0.00017 0.00005 2.09957 A26 2.13093 0.00014 0.00000 -0.00444 -0.00437 2.12656 A27 2.05271 0.00000 0.00000 0.00425 0.00431 2.05702 A28 2.26227 -0.00047 0.00000 -0.01370 -0.01370 2.24857 A29 2.04383 0.02408 0.00000 0.03945 0.03945 2.08329 D1 -3.05219 -0.00310 0.00000 0.07538 0.07533 -2.97686 D2 0.08665 -0.00356 0.00000 0.00521 0.00529 0.09194 D3 -1.17509 -0.00672 0.00000 0.03677 0.03632 -1.13877 D4 1.96375 -0.00718 0.00000 -0.03339 -0.03372 1.93003 D5 0.11732 0.00125 0.00000 0.14334 0.14365 0.26097 D6 -3.02703 0.00079 0.00000 0.07318 0.07361 -2.95342 D7 0.95070 0.00081 0.00000 0.00463 0.00599 0.95669 D8 3.13587 -0.00021 0.00000 -0.01439 -0.01396 3.12192 D9 -1.19732 -0.00036 0.00000 -0.00353 -0.00532 -1.20264 D10 0.11917 -0.00220 0.00000 -0.04481 -0.04464 0.07452 D11 -3.06538 -0.00197 0.00000 -0.07640 -0.07599 -3.14136 D12 -3.01974 -0.00175 0.00000 0.02360 0.02324 -2.99649 D13 0.07890 -0.00152 0.00000 -0.00799 -0.00810 0.07080 D14 -0.04704 0.00100 0.00000 0.04377 0.04413 -0.00290 D15 3.10167 0.00133 0.00000 0.04771 0.04806 -3.13345 D16 3.09188 0.00056 0.00000 -0.02427 -0.02446 3.06743 D17 -0.04260 0.00089 0.00000 -0.02034 -0.02053 -0.06312 D18 3.04520 -0.00034 0.00000 -0.01154 -0.01143 3.03377 D19 -0.44177 0.00223 0.00000 -0.04412 -0.04396 -0.48574 D20 -0.05212 -0.00060 0.00000 0.02103 0.02087 -0.03124 D21 2.74409 0.00197 0.00000 -0.01155 -0.01166 2.73243 D22 -0.06486 0.00127 0.00000 0.03363 0.03380 -0.03105 D23 3.02729 0.00124 0.00000 0.04333 0.04353 3.07082 D24 3.03542 0.00135 0.00000 0.00234 0.00209 3.03751 D25 -0.15562 0.00132 0.00000 0.01204 0.01182 -0.14380 D26 -0.01360 0.00019 0.00000 0.02568 0.02582 0.01221 D27 3.12150 0.00018 0.00000 0.02354 0.02363 -3.13806 D28 3.13546 0.00054 0.00000 0.02977 0.02988 -3.11784 D29 -0.01262 0.00053 0.00000 0.02763 0.02769 0.01507 D30 0.01023 -0.00040 0.00000 -0.03052 -0.03056 -0.02033 D31 3.14024 -0.00062 0.00000 -0.02503 -0.02501 3.11523 D32 -3.07966 -0.00036 0.00000 -0.04078 -0.04081 -3.12047 D33 0.05036 -0.00058 0.00000 -0.03528 -0.03527 0.01509 D34 0.03122 -0.00047 0.00000 -0.00027 -0.00022 0.03100 D35 -3.10417 -0.00045 0.00000 0.00181 0.00192 -3.10225 D36 -3.09929 -0.00026 0.00000 -0.00548 -0.00550 -3.10479 D37 0.04851 -0.00024 0.00000 -0.00341 -0.00337 0.04515 D38 1.88831 0.00101 0.00000 -0.03604 -0.03604 1.85226 Item Value Threshold Converged? Maximum Force 0.024081 0.000450 NO RMS Force 0.004201 0.000300 NO Maximum Displacement 0.162404 0.001800 NO RMS Displacement 0.037387 0.001200 NO Predicted change in Energy=-5.633265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108549 1.322062 0.596834 2 6 0 0.877846 0.478575 0.167375 3 6 0 0.658938 -0.972495 0.152613 4 6 0 -0.553501 -1.531316 0.480392 5 1 0 2.246268 2.075448 -0.414905 6 1 0 -0.041142 2.397111 0.482764 7 6 0 2.133251 0.991809 -0.369700 8 6 0 1.757918 -1.811685 -0.318789 9 6 0 2.921815 -1.275578 -0.760753 10 6 0 3.110476 0.159906 -0.805383 11 1 0 1.615260 -2.890260 -0.263823 12 1 0 3.749788 -1.903884 -1.089361 13 1 0 4.049874 0.537018 -1.203808 14 16 0 -1.823445 -0.536601 -1.250641 15 8 0 -1.458966 0.850365 -1.009527 16 8 0 -3.054841 -1.200275 -0.968429 17 1 0 -0.735490 -2.593352 0.372313 18 1 0 -1.254336 -1.055341 1.158865 19 1 0 -0.980648 1.000409 1.153051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367070 0.000000 3 C 2.459951 1.467564 0.000000 4 C 2.890208 2.487247 1.374674 0.000000 5 H 2.671398 2.182116 3.483052 4.652849 0.000000 6 H 1.083183 2.150532 3.457362 3.961698 2.478209 7 C 2.463518 1.458732 2.510955 3.782519 1.090454 8 C 3.760643 2.501234 1.460896 2.461698 3.918868 9 C 4.215908 2.848909 2.459006 3.699144 3.435892 10 C 3.698505 2.456103 2.865332 4.235349 2.137436 11 H 4.632052 3.475451 2.183070 2.665353 5.007919 12 H 5.304407 3.937454 3.458805 4.595783 4.307035 13 H 4.599031 3.456200 3.951829 5.320300 2.498426 14 S 3.131878 3.215327 2.884675 2.366155 4.907527 15 O 2.150935 2.642729 3.026368 2.951632 3.947551 16 O 4.182448 4.424321 3.885972 2.909531 6.256077 17 H 3.971640 3.475858 2.149389 1.082922 5.595380 18 H 2.698286 2.807517 2.163336 1.085379 4.953061 19 H 1.083234 2.167457 2.753447 2.654158 3.745288 6 7 8 9 10 6 H 0.000000 7 C 2.725721 0.000000 8 C 4.646834 2.828965 0.000000 9 C 4.879969 2.432242 1.355506 0.000000 10 C 4.073955 1.355305 2.439950 1.448516 0.000000 11 H 5.590827 3.917905 1.089356 2.135702 3.439836 12 H 5.944853 3.393544 2.137715 1.090087 2.179126 13 H 4.800092 2.139163 3.398930 2.180441 1.087853 14 S 3.845512 4.332151 3.914122 4.827377 5.002695 15 O 2.574797 3.651494 4.232254 4.875732 4.625820 16 O 4.912182 5.663921 4.894743 5.980737 6.315680 17 H 5.039745 4.651197 2.702907 4.049227 4.874305 18 H 3.721340 4.243003 3.439359 4.601486 4.938287 19 H 1.811831 3.466296 4.192127 4.906321 4.612939 11 12 13 14 15 11 H 0.000000 12 H 2.492120 0.000000 13 H 4.307801 2.461941 0.000000 14 S 4.282314 5.740766 5.970823 0.000000 15 O 4.898899 5.892654 5.521164 1.454185 0.000000 16 O 5.016210 6.841978 7.317825 1.427040 2.598775 17 H 2.453334 4.767554 5.931532 2.836873 3.780487 18 H 3.691280 5.551198 6.021003 2.529565 2.894048 19 H 4.887083 5.986681 5.574556 2.974969 2.219921 16 17 18 19 16 O 0.000000 17 H 3.019543 0.000000 18 H 2.790736 1.803703 0.000000 19 H 3.694045 3.685752 2.073896 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 -0.026008 1.747292 0.929102 2 6 0 0.876145 0.815692 0.496527 3 6 0 0.581381 -0.616540 0.621310 4 6 0 -0.627284 -1.075167 1.088771 5 1 0 2.273136 2.277770 -0.323455 6 1 0 0.087713 2.803976 0.719883 7 6 0 2.107880 1.209722 -0.178356 8 6 0 1.592333 -1.553832 0.137911 9 6 0 2.742059 -1.124070 -0.437269 10 6 0 3.000996 0.289689 -0.617373 11 1 0 1.398649 -2.614319 0.294596 12 1 0 3.506113 -1.824185 -0.775425 13 1 0 3.922607 0.577914 -1.118357 14 16 0 -1.982437 -0.148889 -0.615418 15 8 0 -1.527420 1.229067 -0.521319 16 8 0 -3.219205 -0.714376 -0.182900 17 1 0 -0.872733 -2.129900 1.085171 18 1 0 -1.243817 -0.506174 1.777381 19 1 0 -0.864698 1.522894 1.576897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9779679 0.6898549 0.5900790 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 336.6675555527 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004032 0.002863 -0.000097 Ang= 0.57 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) = -0.327026713876E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9999 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 0.004354689 -0.000326964 -0.002217502 2 6 -0.004342792 -0.001390110 0.005910477 3 6 -0.004357315 -0.001674778 0.003109781 4 6 0.009769342 0.004056316 -0.000328307 5 1 0.000385652 -0.000021378 0.000832938 6 1 -0.000342009 -0.000146613 -0.000211853 7 6 0.001228691 -0.001519582 -0.002688210 8 6 0.002370833 0.000870198 -0.001715140 9 6 -0.002026573 -0.001651782 0.001175031 10 6 -0.001989300 0.002393376 0.000034300 11 1 -0.000300397 0.000042387 -0.000907133 12 1 -0.000051142 -0.000060547 -0.000097193 13 1 0.000091012 0.000044854 0.000375757 14 16 -0.001132212 0.005479532 -0.001131041 15 8 -0.001928689 -0.006996426 -0.001561612 16 8 -0.000689469 0.000235591 -0.000640039 17 1 -0.000536047 0.000553297 0.000631698 18 1 -0.000801807 -0.000504086 -0.001334247 19 1 0.000297532 0.000616716 0.000762296 ------------------------------------------------------------------- Cartesian Forces: Max 0.009769342 RMS 0.002502309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012676603 RMS 0.002331014 Search for a saddle point. Step number 21 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 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 --- -0.20281 -0.00349 0.00596 0.01012 0.01217 Eigenvalues --- 0.01819 0.02087 0.02265 0.02558 0.02757 Eigenvalues --- 0.02943 0.03079 0.03134 0.03485 0.04042 Eigenvalues --- 0.06934 0.07229 0.08165 0.09539 0.09634 Eigenvalues --- 0.10911 0.10976 0.11120 0.11420 0.12408 Eigenvalues --- 0.13760 0.14594 0.15417 0.15849 0.16552 Eigenvalues --- 0.18510 0.23865 0.24481 0.24827 0.25359 Eigenvalues --- 0.25748 0.26387 0.26531 0.27613 0.28149 Eigenvalues --- 0.33153 0.39590 0.43137 0.46448 0.49748 Eigenvalues --- 0.52411 0.53145 0.53425 0.63283 0.69748 Eigenvalues --- 0.92439 Eigenvectors required to have negative eigenvalues: R3 A29 R18 D21 A2 1 0.48820 0.41122 -0.30161 0.26673 0.21338 A4 D4 D19 R7 A7 1 -0.20793 -0.20306 0.19875 -0.18241 0.18107 RFO step: Lambda0=1.422223067D-03 Lambda=-4.67762034D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.05054794 RMS(Int)= 0.00781608 Iteration 2 RMS(Cart)= 0.01060094 RMS(Int)= 0.00063547 Iteration 3 RMS(Cart)= 0.00003676 RMS(Int)= 0.00063521 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00063521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58339 -0.00268 0.00000 -0.00409 -0.00409 2.57929 R2 2.04692 -0.00014 0.00000 0.00135 0.00135 2.04827 R3 4.06468 0.00512 0.00000 -0.26456 -0.26456 3.80012 R4 2.04701 -0.00003 0.00000 0.00440 0.00440 2.05141 R5 2.77329 -0.00256 0.00000 -0.02722 -0.02693 2.74636 R6 2.75660 0.00060 0.00000 0.00643 0.00671 2.76331 R7 2.59776 -0.00935 0.00000 -0.03461 -0.03461 2.56315 R8 2.76069 0.00062 0.00000 0.00727 0.00723 2.76792 R9 2.04643 -0.00052 0.00000 0.00009 0.00009 2.04652 R10 2.05107 -0.00054 0.00000 0.00198 0.00198 2.05305 R11 2.06066 -0.00002 0.00000 0.00087 0.00087 2.06153 R12 2.56116 -0.00265 0.00000 -0.01237 -0.01234 2.54882 R13 2.56154 -0.00281 0.00000 -0.01243 -0.01274 2.54879 R14 2.05859 -0.00005 0.00000 -0.00034 -0.00034 2.05825 R15 2.73730 0.00035 0.00000 0.00505 0.00478 2.74208 R16 2.05997 0.00003 0.00000 0.00045 0.00045 2.06042 R17 2.05574 -0.00004 0.00000 -0.00058 -0.00058 2.05516 R18 2.74801 -0.00470 0.00000 0.00166 0.00166 2.74967 R19 2.69671 0.00036 0.00000 0.00345 0.00345 2.70016 A1 2.13458 -0.00148 0.00000 -0.00037 -0.00144 2.13313 A2 1.65398 0.00603 0.00000 0.02988 0.03019 1.68417 A3 2.16397 0.00163 0.00000 -0.00557 -0.00813 2.15585 A4 1.74983 -0.00406 0.00000 -0.02377 -0.02370 1.72613 A5 1.98109 -0.00031 0.00000 -0.00215 -0.00316 1.97793 A6 1.38259 -0.00046 0.00000 0.08155 0.08180 1.46439 A7 2.10087 0.00515 0.00000 0.02175 0.01924 2.12012 A8 2.11712 -0.00379 0.00000 -0.02433 -0.02626 2.09085 A9 2.06298 -0.00138 0.00000 -0.00441 -0.00550 2.05748 A10 2.13070 -0.00106 0.00000 -0.01281 -0.01310 2.11760 A11 2.04768 0.00086 0.00000 0.00469 0.00501 2.05269 A12 2.10239 0.00018 0.00000 0.00619 0.00576 2.10816 A13 2.12127 0.00050 0.00000 0.01451 0.01440 2.13567 A14 2.14157 0.00105 0.00000 0.00490 0.00479 2.14636 A15 1.96487 -0.00117 0.00000 -0.02994 -0.03006 1.93481 A16 2.04215 -0.00045 0.00000 -0.00219 -0.00240 2.03975 A17 2.12108 0.00095 0.00000 0.00482 0.00522 2.12630 A18 2.11990 -0.00050 0.00000 -0.00261 -0.00281 2.11709 A19 2.12227 0.00001 0.00000 -0.00025 -0.00043 2.12184 A20 2.04199 0.00006 0.00000 -0.00317 -0.00308 2.03891 A21 2.11822 -0.00006 0.00000 0.00351 0.00361 2.12183 A22 2.11043 -0.00039 0.00000 -0.00244 -0.00288 2.10755 A23 2.12059 0.00013 0.00000 0.00271 0.00293 2.12352 A24 2.05215 0.00025 0.00000 -0.00026 -0.00004 2.05211 A25 2.09957 -0.00001 0.00000 -0.00347 -0.00360 2.09597 A26 2.12656 -0.00007 0.00000 0.00332 0.00333 2.12989 A27 2.05702 0.00008 0.00000 0.00004 0.00006 2.05709 A28 2.24857 -0.00059 0.00000 -0.00960 -0.00960 2.23898 A29 2.08329 0.01268 0.00000 0.07388 0.07388 2.15717 D1 -2.97686 -0.00114 0.00000 0.10474 0.10482 -2.87204 D2 0.09194 -0.00145 0.00000 -0.01003 -0.00988 0.08206 D3 -1.13877 -0.00235 0.00000 0.09613 0.09621 -1.04256 D4 1.93003 -0.00266 0.00000 -0.01864 -0.01850 1.91153 D5 0.26097 0.00108 0.00000 0.21470 0.21444 0.47542 D6 -2.95342 0.00077 0.00000 0.09994 0.09974 -2.85367 D7 0.95669 0.00150 0.00000 0.00305 0.00453 0.96122 D8 3.12192 0.00071 0.00000 0.00557 0.00567 3.12758 D9 -1.20264 0.00087 0.00000 0.01609 0.01452 -1.18812 D10 0.07452 -0.00078 0.00000 -0.08491 -0.08611 -0.01159 D11 -3.14136 -0.00117 0.00000 -0.11427 -0.11556 3.02626 D12 -2.99649 -0.00037 0.00000 0.02722 0.02736 -2.96914 D13 0.07080 -0.00077 0.00000 -0.00214 -0.00209 0.06871 D14 -0.00290 0.00072 0.00000 0.08286 0.08161 0.07871 D15 -3.13345 0.00048 0.00000 0.08162 0.08008 -3.05337 D16 3.06743 0.00069 0.00000 -0.02840 -0.02797 3.03945 D17 -0.06312 0.00045 0.00000 -0.02964 -0.02950 -0.09262 D18 3.03377 -0.00007 0.00000 -0.01486 -0.01492 3.01885 D19 -0.48574 0.00096 0.00000 -0.05555 -0.05558 -0.54132 D20 -0.03124 0.00031 0.00000 0.01550 0.01552 -0.01572 D21 2.73243 0.00134 0.00000 -0.02519 -0.02513 2.70730 D22 -0.03105 0.00057 0.00000 0.03978 0.03959 0.00854 D23 3.07082 0.00077 0.00000 0.04247 0.04256 3.11338 D24 3.03751 0.00013 0.00000 0.01007 0.00946 3.04698 D25 -0.14380 0.00032 0.00000 0.01276 0.01243 -0.13137 D26 0.01221 0.00007 0.00000 0.02479 0.02454 0.03675 D27 -3.13806 0.00015 0.00000 0.00915 0.00920 -3.12886 D28 -3.11784 -0.00018 0.00000 0.02348 0.02294 -3.09491 D29 0.01507 -0.00010 0.00000 0.00785 0.00760 0.02266 D30 -0.02033 -0.00014 0.00000 -0.04692 -0.04674 -0.06707 D31 3.11523 -0.00009 0.00000 -0.04361 -0.04342 3.07181 D32 -3.12047 -0.00034 0.00000 -0.04957 -0.04970 3.11301 D33 0.01509 -0.00030 0.00000 -0.04626 -0.04637 -0.03128 D34 0.03100 -0.00022 0.00000 0.01387 0.01408 0.04508 D35 -3.10225 -0.00030 0.00000 0.02888 0.02877 -3.07348 D36 -3.10479 -0.00026 0.00000 0.01068 0.01088 -3.09391 D37 0.04515 -0.00034 0.00000 0.02568 0.02557 0.07071 D38 1.85226 0.00184 0.00000 -0.05398 -0.05398 1.79828 Item Value Threshold Converged? Maximum Force 0.012677 0.000450 NO RMS Force 0.002331 0.000300 NO Maximum Displacement 0.267771 0.001800 NO RMS Displacement 0.054323 0.001200 NO Predicted change in Energy=-1.228896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132082 1.319670 0.535443 2 6 0 0.874590 0.459620 0.203949 3 6 0 0.661068 -0.977222 0.159116 4 6 0 -0.545114 -1.520647 0.458320 5 1 0 2.228883 2.067318 -0.388930 6 1 0 -0.070156 2.384199 0.341066 7 6 0 2.126982 0.982246 -0.340703 8 6 0 1.753587 -1.810350 -0.348529 9 6 0 2.922708 -1.272629 -0.752480 10 6 0 3.109115 0.166218 -0.775108 11 1 0 1.590074 -2.887180 -0.351151 12 1 0 3.759649 -1.895095 -1.070094 13 1 0 4.046482 0.551142 -1.169987 14 16 0 -1.811484 -0.563319 -1.206175 15 8 0 -1.374530 0.802351 -0.958737 16 8 0 -3.071944 -1.159727 -0.894411 17 1 0 -0.755585 -2.574436 0.323955 18 1 0 -1.232761 -1.076907 1.172852 19 1 0 -0.968964 1.046665 1.170690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364903 0.000000 3 C 2.458948 1.453313 0.000000 4 C 2.871227 2.449841 1.356358 0.000000 5 H 2.643406 2.184104 3.468087 4.613717 0.000000 6 H 1.083899 2.148336 3.444843 3.935372 2.432876 7 C 2.446396 1.462283 2.497647 3.747400 1.090913 8 C 3.759545 2.496124 1.464720 2.453357 3.906898 9 C 4.208385 2.847847 2.456276 3.681486 3.430570 10 C 3.681487 2.457181 2.858874 4.209542 2.130288 11 H 4.631356 3.467149 2.184345 2.661143 4.995654 12 H 5.296983 3.935916 3.457550 4.583366 4.302086 13 H 4.578156 3.457886 3.945052 5.294000 2.492490 14 S 3.065823 3.201538 2.854619 2.300155 4.890062 15 O 2.010938 2.554964 2.925771 2.844697 3.861270 16 O 4.103009 4.404975 3.883118 2.888773 6.226403 17 H 3.949373 3.446355 2.141300 1.082969 5.564273 18 H 2.713185 2.782197 2.150392 1.086425 4.930344 19 H 1.085561 2.162845 2.788620 2.697815 3.701401 6 7 8 9 10 6 H 0.000000 7 C 2.694012 0.000000 8 C 4.625562 2.817459 0.000000 9 C 4.850306 2.426356 1.348764 0.000000 10 C 4.033987 1.348775 2.434388 1.451048 0.000000 11 H 5.569826 3.906512 1.089177 2.131608 3.436635 12 H 5.913639 3.387728 2.133570 1.090326 2.181563 13 H 4.752903 2.134957 3.392462 2.182503 1.087544 14 S 3.756865 4.318487 3.873032 4.808486 4.993029 15 O 2.427575 3.560185 4.121126 4.776436 4.532268 16 O 4.805886 5.650086 4.899699 5.997395 6.322804 17 H 5.005812 4.626116 2.707768 4.047623 4.863643 18 H 3.744699 4.221236 3.430862 4.584009 4.918516 19 H 1.812492 3.445771 4.228811 4.921668 4.603481 11 12 13 14 15 11 H 0.000000 12 H 2.491619 0.000000 13 H 4.304240 2.465020 0.000000 14 S 4.207374 5.729718 5.963145 0.000000 15 O 4.771863 5.800725 5.430939 1.455063 0.000000 16 O 5.001363 6.873302 7.326322 1.428866 2.595207 17 H 2.460832 4.774119 5.921228 2.738761 3.664844 18 H 3.683486 5.533931 6.000820 2.501692 2.845238 19 H 4.933539 6.002902 5.556888 2.991885 2.181429 16 17 18 19 16 O 0.000000 17 H 2.975119 0.000000 18 H 2.768217 1.786313 0.000000 19 H 3.681757 3.724897 2.139895 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 -0.065672 1.751667 0.841453 2 6 0 0.864794 0.805783 0.521300 3 6 0 0.568981 -0.613655 0.620338 4 6 0 -0.640577 -1.053819 1.048044 5 1 0 2.259664 2.269921 -0.303894 6 1 0 0.041059 2.789737 0.548439 7 6 0 2.101344 1.201362 -0.151553 8 6 0 1.573609 -1.553178 0.116926 9 6 0 2.738319 -1.125377 -0.411845 10 6 0 3.002332 0.291946 -0.576261 11 1 0 1.350692 -2.614092 0.222166 12 1 0 3.513994 -1.823325 -0.728085 13 1 0 3.928424 0.582911 -1.066614 14 16 0 -1.969534 -0.166292 -0.606309 15 8 0 -1.440438 1.185932 -0.512737 16 8 0 -3.235174 -0.654711 -0.157689 17 1 0 -0.918562 -2.100214 1.023481 18 1 0 -1.248636 -0.508791 1.764653 19 1 0 -0.867979 1.586392 1.553795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0469270 0.6998046 0.5964221 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 338.5584477129 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003614 0.002469 0.001644 Ang= 0.54 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) = -0.294204124901E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9999 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 -0.012600211 0.005340218 0.003150308 2 6 0.013947212 -0.004655958 -0.008128905 3 6 0.022283198 0.006611592 -0.002810214 4 6 -0.022206683 -0.009471993 0.002027013 5 1 0.000418640 0.000121213 0.001215868 6 1 -0.000119409 0.000584382 -0.000149377 7 6 -0.006317516 0.003321596 0.002301272 8 6 -0.006696387 -0.001371299 0.003292925 9 6 0.006333270 0.004629330 -0.001625784 10 6 0.004261859 -0.006275864 -0.002648455 11 1 -0.000037569 -0.000133104 0.000108923 12 1 -0.000235048 0.000128434 -0.001019919 13 1 0.000374289 -0.000116638 0.000478838 14 16 -0.000544983 -0.004837344 0.000551407 15 8 0.002647540 0.007569496 0.000581887 16 8 -0.001540140 -0.000483216 -0.000229599 17 1 0.000875233 -0.001672361 0.001268929 18 1 -0.000492836 0.000264680 0.000975818 19 1 -0.000350459 0.000446837 0.000659065 ------------------------------------------------------------------- Cartesian Forces: Max 0.022283198 RMS 0.005862804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024709155 RMS 0.003525052 Search for a saddle point. Step number 22 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 15 16 17 18 19 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 --- -0.20805 -0.01245 0.00755 0.00971 0.01185 Eigenvalues --- 0.01808 0.02025 0.02215 0.02436 0.02760 Eigenvalues --- 0.02926 0.03075 0.03169 0.03551 0.04114 Eigenvalues --- 0.07091 0.07305 0.08344 0.09589 0.09870 Eigenvalues --- 0.10912 0.10993 0.11121 0.11598 0.12477 Eigenvalues --- 0.13829 0.14576 0.15398 0.15884 0.16498 Eigenvalues --- 0.18997 0.23871 0.24696 0.24901 0.25544 Eigenvalues --- 0.25824 0.26394 0.26572 0.27637 0.28147 Eigenvalues --- 0.33927 0.40970 0.43252 0.46502 0.49768 Eigenvalues --- 0.52590 0.53186 0.53600 0.63287 0.69922 Eigenvalues --- 0.93179 Eigenvectors required to have negative eigenvalues: R3 A29 R18 D21 D19 1 0.51712 0.37689 -0.29771 0.28503 0.22261 D4 A4 R7 A2 A7 1 -0.20335 -0.19864 -0.19768 0.19297 0.16395 RFO step: Lambda0=1.950542627D-04 Lambda=-1.42542448D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.08694191 RMS(Int)= 0.00369926 Iteration 2 RMS(Cart)= 0.00552092 RMS(Int)= 0.00083795 Iteration 3 RMS(Cart)= 0.00000876 RMS(Int)= 0.00083792 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57929 0.01577 0.00000 0.06179 0.06179 2.64108 R2 2.04827 0.00059 0.00000 0.00461 0.00461 2.05288 R3 3.80012 -0.00160 0.00000 -0.21154 -0.21154 3.58858 R4 2.05141 0.00054 0.00000 -0.00031 -0.00031 2.05110 R5 2.74636 0.00370 0.00000 -0.01441 -0.01418 2.73218 R6 2.76331 -0.00133 0.00000 -0.02182 -0.02161 2.74170 R7 2.56315 0.02471 0.00000 0.07166 0.07166 2.63480 R8 2.76792 -0.00135 0.00000 -0.02135 -0.02132 2.74660 R9 2.04652 0.00130 0.00000 -0.00586 -0.00586 2.04065 R10 2.05305 0.00106 0.00000 -0.00611 -0.00611 2.04693 R11 2.06153 0.00011 0.00000 -0.00088 -0.00088 2.06065 R12 2.54882 0.00660 0.00000 0.02297 0.02293 2.57175 R13 2.54879 0.00654 0.00000 0.02171 0.02151 2.57031 R14 2.05825 0.00014 0.00000 -0.00196 -0.00196 2.05628 R15 2.74208 -0.00273 0.00000 -0.01570 -0.01594 2.72614 R16 2.06042 0.00004 0.00000 -0.00056 -0.00056 2.05986 R17 2.05516 0.00011 0.00000 -0.00081 -0.00081 2.05435 R18 2.74967 0.00557 0.00000 0.01325 0.01325 2.76292 R19 2.70016 0.00151 0.00000 -0.00020 -0.00020 2.69996 A1 2.13313 -0.00122 0.00000 -0.01911 -0.01940 2.11373 A2 1.68417 0.00343 0.00000 0.04213 0.04065 1.72481 A3 2.15585 0.00127 0.00000 0.03147 0.02785 2.18369 A4 1.72613 -0.00203 0.00000 -0.08666 -0.08658 1.63954 A5 1.97793 -0.00025 0.00000 -0.02598 -0.02495 1.95298 A6 1.46439 -0.00051 0.00000 0.11656 0.11414 1.57853 A7 2.12012 0.00086 0.00000 -0.02285 -0.02384 2.09628 A8 2.09085 -0.00097 0.00000 0.00866 0.00734 2.09820 A9 2.05748 0.00029 0.00000 0.00067 -0.00016 2.05731 A10 2.11760 0.00251 0.00000 -0.03280 -0.03300 2.08460 A11 2.05269 -0.00035 0.00000 0.01460 0.01439 2.06707 A12 2.10816 -0.00215 0.00000 0.01460 0.01433 2.12249 A13 2.13567 -0.00104 0.00000 0.00516 0.00501 2.14068 A14 2.14636 0.00015 0.00000 0.00617 0.00601 2.15237 A15 1.93481 0.00024 0.00000 -0.02392 -0.02408 1.91072 A16 2.03975 -0.00025 0.00000 0.00906 0.00906 2.04882 A17 2.12630 0.00026 0.00000 -0.00760 -0.00765 2.11866 A18 2.11709 0.00000 0.00000 -0.00154 -0.00154 2.11554 A19 2.12184 0.00063 0.00000 -0.01288 -0.01329 2.10855 A20 2.03891 -0.00036 0.00000 0.00996 0.01017 2.04908 A21 2.12183 -0.00026 0.00000 0.00301 0.00321 2.12504 A22 2.10755 -0.00039 0.00000 -0.00229 -0.00299 2.10456 A23 2.12352 0.00035 0.00000 -0.00260 -0.00225 2.12127 A24 2.05211 0.00004 0.00000 0.00490 0.00524 2.05736 A25 2.09597 -0.00036 0.00000 0.00079 0.00020 2.09617 A26 2.12989 0.00033 0.00000 -0.00539 -0.00523 2.12466 A27 2.05709 0.00005 0.00000 0.00406 0.00420 2.06129 A28 2.23898 0.00007 0.00000 -0.00248 -0.00248 2.23650 A29 2.15717 -0.00120 0.00000 0.06522 0.06522 2.22239 D1 -2.87204 -0.00125 0.00000 0.03996 0.03983 -2.83221 D2 0.08206 -0.00005 0.00000 -0.04506 -0.04483 0.03722 D3 -1.04256 -0.00172 0.00000 -0.04210 -0.04308 -1.08564 D4 1.91153 -0.00053 0.00000 -0.12712 -0.12774 1.78379 D5 0.47542 0.00002 0.00000 0.12820 0.12877 0.60418 D6 -2.85367 0.00122 0.00000 0.04317 0.04411 -2.80957 D7 0.96122 0.00162 0.00000 0.02295 0.02584 0.98706 D8 3.12758 0.00077 0.00000 -0.00684 -0.00550 3.12208 D9 -1.18812 0.00056 0.00000 -0.01424 -0.01846 -1.20658 D10 -0.01159 0.00072 0.00000 -0.00351 -0.00327 -0.01486 D11 3.02626 0.00056 0.00000 -0.04183 -0.04112 2.98514 D12 -2.96914 -0.00032 0.00000 0.07906 0.07858 -2.89055 D13 0.06871 -0.00048 0.00000 0.04074 0.04073 0.10944 D14 0.07871 -0.00006 0.00000 0.02139 0.02196 0.10066 D15 -3.05337 -0.00048 0.00000 0.03146 0.03210 -3.02127 D16 3.03945 0.00116 0.00000 -0.06318 -0.06340 2.97606 D17 -0.09262 0.00075 0.00000 -0.05310 -0.05325 -0.14588 D18 3.01885 0.00154 0.00000 0.07186 0.07205 3.09090 D19 -0.54132 -0.00038 0.00000 0.02845 0.02870 -0.51262 D20 -0.01572 0.00158 0.00000 0.11152 0.11127 0.09555 D21 2.70730 -0.00033 0.00000 0.06810 0.06791 2.77521 D22 0.00854 -0.00017 0.00000 0.01955 0.01984 0.02837 D23 3.11338 0.00013 0.00000 0.02247 0.02273 3.13611 D24 3.04698 -0.00004 0.00000 -0.02152 -0.02183 3.02515 D25 -0.13137 0.00027 0.00000 -0.01860 -0.01894 -0.15030 D26 0.03675 -0.00038 0.00000 0.00588 0.00608 0.04283 D27 -3.12886 0.00003 0.00000 -0.02086 -0.02074 3.13359 D28 -3.09491 -0.00081 0.00000 0.01634 0.01655 -3.07835 D29 0.02266 -0.00040 0.00000 -0.01039 -0.01026 0.01240 D30 -0.06707 0.00061 0.00000 -0.06878 -0.06888 -0.13596 D31 3.07181 0.00058 0.00000 -0.06511 -0.06514 3.00667 D32 3.11301 0.00029 0.00000 -0.07196 -0.07203 3.04099 D33 -0.03128 0.00025 0.00000 -0.06829 -0.06829 -0.09957 D34 0.04508 -0.00036 0.00000 0.05673 0.05668 0.10177 D35 -3.07348 -0.00075 0.00000 0.08249 0.08266 -2.99081 D36 -3.09391 -0.00032 0.00000 0.05321 0.05309 -3.04082 D37 0.07071 -0.00072 0.00000 0.07897 0.07907 0.14978 D38 1.79828 0.00130 0.00000 0.04482 0.04482 1.84310 Item Value Threshold Converged? Maximum Force 0.024709 0.000450 NO RMS Force 0.003525 0.000300 NO Maximum Displacement 0.377383 0.001800 NO RMS Displacement 0.086429 0.001200 NO Predicted change in Energy=-4.425679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168551 1.264670 0.565212 2 6 0 0.902490 0.426000 0.244600 3 6 0 0.713947 -1.006805 0.201183 4 6 0 -0.538405 -1.542525 0.498892 5 1 0 2.159626 2.055309 -0.472734 6 1 0 -0.139933 2.325435 0.332635 7 6 0 2.099173 0.971592 -0.367968 8 6 0 1.789367 -1.830712 -0.325248 9 6 0 2.958745 -1.270717 -0.736299 10 6 0 3.097806 0.162952 -0.816195 11 1 0 1.631700 -2.907180 -0.345310 12 1 0 3.816648 -1.882365 -1.015681 13 1 0 3.993521 0.565364 -1.282652 14 16 0 -1.813529 -0.477041 -1.271067 15 8 0 -1.314252 0.843067 -0.889365 16 8 0 -3.127950 -1.008389 -1.094113 17 1 0 -0.749202 -2.599873 0.438125 18 1 0 -1.240860 -1.072569 1.176387 19 1 0 -0.959821 1.025703 1.268684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397602 0.000000 3 C 2.463924 1.445809 0.000000 4 C 2.832231 2.452740 1.394278 0.000000 5 H 2.668867 2.179359 3.452636 4.600852 0.000000 6 H 1.086339 2.168467 3.442413 3.891983 2.451440 7 C 2.469675 1.450848 2.481298 3.745537 1.090447 8 C 3.769318 2.490789 1.453438 2.486118 3.906406 9 C 4.231088 2.840633 2.446966 3.718822 3.430817 10 C 3.713645 2.452324 2.843620 4.226125 2.139898 11 H 4.634036 3.462633 2.179988 2.698947 4.992118 12 H 5.318352 3.925452 3.445885 4.623409 4.306483 13 H 4.607220 3.450564 3.927987 5.306170 2.497814 14 S 3.018514 3.238748 2.972591 2.427746 4.778712 15 O 1.898993 2.524633 2.953796 2.867096 3.702829 16 O 4.083896 4.482642 4.054376 3.086861 6.142542 17 H 3.909987 3.452745 2.175962 1.079867 5.564321 18 H 2.643117 2.776308 2.185547 1.083190 4.905764 19 H 1.085397 2.208302 2.841152 2.714031 3.718007 6 7 8 9 10 6 H 0.000000 7 C 2.708751 0.000000 8 C 4.629100 2.819701 0.000000 9 C 4.865874 2.429502 1.360148 0.000000 10 C 4.059446 1.360910 2.434694 1.442611 0.000000 11 H 5.565837 3.906906 1.088138 2.142879 3.434662 12 H 5.931110 3.393276 2.142250 1.090030 2.177119 13 H 4.774143 2.142480 3.393537 2.177258 1.087117 14 S 3.636846 4.268882 3.963314 4.867289 4.973702 15 O 2.251605 3.455408 4.135188 4.769698 4.464770 16 O 4.698749 5.636526 5.044540 6.102845 6.341082 17 H 4.963969 4.638792 2.760196 4.110329 4.899591 18 H 3.670202 4.209446 3.465828 4.618908 4.931624 19 H 1.799363 3.469727 4.272910 4.964742 4.642779 11 12 13 14 15 11 H 0.000000 12 H 2.504724 0.000000 13 H 4.302948 2.468590 0.000000 14 S 4.316503 5.808532 5.899878 0.000000 15 O 4.799893 5.811202 5.329563 1.462073 0.000000 16 O 5.178840 6.999817 7.295724 1.428758 2.599868 17 H 2.525253 4.845138 5.955940 2.925841 3.733008 18 H 3.732687 5.571294 6.010693 2.583144 2.818222 19 H 4.978807 6.040682 5.590780 3.072033 2.194574 16 17 18 19 16 O 0.000000 17 H 3.246385 0.000000 18 H 2.953033 1.766187 0.000000 19 H 3.797516 3.725451 2.119020 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 -0.146000 1.667876 0.917892 2 6 0 0.874458 0.777961 0.571473 3 6 0 0.653130 -0.648232 0.657216 4 6 0 -0.578406 -1.124922 1.104536 5 1 0 2.095890 2.312503 -0.378733 6 1 0 -0.116321 2.706619 0.601245 7 6 0 2.022602 1.242014 -0.184423 8 6 0 1.659845 -1.539250 0.104863 9 6 0 2.799124 -1.044719 -0.449651 10 6 0 2.960165 0.374295 -0.653587 11 1 0 1.478738 -2.609351 0.183154 12 1 0 3.615736 -1.699334 -0.754264 13 1 0 3.818714 0.715090 -1.226802 14 16 0 -1.984375 -0.162746 -0.625035 15 8 0 -1.425706 1.168345 -0.393213 16 8 0 -3.288430 -0.642576 -0.292540 17 1 0 -0.815663 -2.177604 1.145559 18 1 0 -1.207554 -0.585460 1.801999 19 1 0 -0.875958 1.505183 1.704517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0177485 0.6859932 0.5939151 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 337.5373286031 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 -0.016107 -0.002244 -0.009935 Ang= -2.18 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) = -0.865442600968E-03 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0000 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 -0.001109578 -0.001585902 -0.007984581 2 6 -0.006334552 0.003236740 -0.006906618 3 6 -0.018951657 -0.003443147 0.003250975 4 6 0.004172786 0.003975016 -0.007886828 5 1 0.001033951 -0.000073094 0.001528739 6 1 0.002375513 0.001019796 0.000853707 7 6 0.000547202 -0.000907132 0.000910673 8 6 0.001885621 0.001129259 0.003358232 9 6 -0.001217634 -0.000402061 0.000562983 10 6 -0.001725059 0.000753393 0.000128090 11 1 0.000688067 -0.000008272 0.001102761 12 1 -0.001109231 -0.000122090 -0.002385756 13 1 0.000639824 0.000128129 0.001583670 14 16 0.003946154 -0.011616379 0.010306554 15 8 0.006621556 0.010333750 0.004805756 16 8 0.002753203 -0.000646974 0.000921167 17 1 0.002021442 0.000553491 -0.003221881 18 1 0.001898988 0.001347868 -0.000852070 19 1 0.001863404 -0.003672395 -0.000075570 ------------------------------------------------------------------- Cartesian Forces: Max 0.018951657 RMS 0.004522791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050366582 RMS 0.008612959 Search for a saddle point. Step number 23 out of a maximum of 96 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 --- -0.22594 0.00657 0.00827 0.00983 0.01201 Eigenvalues --- 0.01930 0.02029 0.02205 0.02467 0.02760 Eigenvalues --- 0.02928 0.03075 0.03208 0.03584 0.04216 Eigenvalues --- 0.07295 0.07414 0.08734 0.09595 0.09890 Eigenvalues --- 0.10908 0.11003 0.11118 0.11892 0.12450 Eigenvalues --- 0.13865 0.14541 0.15342 0.15861 0.16395 Eigenvalues --- 0.20450 0.23923 0.24709 0.24900 0.25623 Eigenvalues --- 0.25839 0.26385 0.26585 0.27656 0.28141 Eigenvalues --- 0.33933 0.42486 0.43734 0.47308 0.49715 Eigenvalues --- 0.52681 0.53182 0.57488 0.63617 0.69891 Eigenvalues --- 0.93523 Eigenvectors required to have negative eigenvalues: R3 A29 R18 R7 D21 1 0.66874 0.31424 -0.28422 -0.21333 0.19334 D19 A7 A2 D3 A4 1 0.17489 0.17351 0.16151 -0.12342 -0.12113 RFO step: Lambda0=8.755333969D-03 Lambda=-1.26853152D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06561860 RMS(Int)= 0.00366744 Iteration 2 RMS(Cart)= 0.00409747 RMS(Int)= 0.00057660 Iteration 3 RMS(Cart)= 0.00000710 RMS(Int)= 0.00057659 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64108 -0.01428 0.00000 -0.03449 -0.03449 2.60660 R2 2.05288 0.00088 0.00000 -0.00232 -0.00232 2.05056 R3 3.58858 -0.01989 0.00000 0.22893 0.22893 3.81751 R4 2.05110 -0.00060 0.00000 -0.00160 -0.00160 2.04951 R5 2.73218 -0.00209 0.00000 0.01707 0.01725 2.74943 R6 2.74170 -0.00198 0.00000 0.01026 0.01044 2.75215 R7 2.63480 -0.01208 0.00000 -0.02864 -0.02864 2.60617 R8 2.74660 -0.00120 0.00000 0.01031 0.01029 2.75689 R9 2.04065 -0.00076 0.00000 0.00321 0.00321 2.04386 R10 2.04693 -0.00118 0.00000 0.00164 0.00164 2.04858 R11 2.06065 -0.00016 0.00000 0.00035 0.00035 2.06100 R12 2.57175 -0.00175 0.00000 -0.00849 -0.00848 2.56327 R13 2.57031 -0.00113 0.00000 -0.00712 -0.00730 2.56300 R14 2.05628 -0.00011 0.00000 0.00140 0.00140 2.05769 R15 2.72614 0.00072 0.00000 0.00742 0.00724 2.73338 R16 2.05986 -0.00019 0.00000 -0.00001 -0.00001 2.05985 R17 2.05435 -0.00010 0.00000 0.00064 0.00064 2.05499 R18 2.76292 0.00585 0.00000 -0.01053 -0.01053 2.75239 R19 2.69996 -0.00218 0.00000 -0.00142 -0.00142 2.69854 A1 2.11373 0.00438 0.00000 0.01154 0.01112 2.12485 A2 1.72481 -0.02938 0.00000 -0.03267 -0.03312 1.69169 A3 2.18369 -0.00424 0.00000 -0.00778 -0.01041 2.17329 A4 1.63954 0.02417 0.00000 0.06649 0.06649 1.70604 A5 1.95298 0.00181 0.00000 0.01465 0.01506 1.96804 A6 1.57853 0.00174 0.00000 -0.09600 -0.09702 1.48152 A7 2.09628 -0.01560 0.00000 0.01316 0.01208 2.10836 A8 2.09820 0.01207 0.00000 0.00373 0.00259 2.10078 A9 2.05731 0.00318 0.00000 0.00315 0.00213 2.05945 A10 2.08460 0.00125 0.00000 0.02698 0.02701 2.11161 A11 2.06707 -0.00177 0.00000 -0.00984 -0.01004 2.05704 A12 2.12249 0.00010 0.00000 -0.01458 -0.01458 2.10790 A13 2.14068 -0.00231 0.00000 -0.00873 -0.00894 2.13174 A14 2.15237 -0.00103 0.00000 -0.00260 -0.00282 2.14956 A15 1.91072 0.00357 0.00000 0.02728 0.02705 1.93777 A16 2.04882 0.00130 0.00000 -0.00505 -0.00505 2.04377 A17 2.11866 -0.00201 0.00000 0.00462 0.00447 2.12312 A18 2.11554 0.00073 0.00000 0.00074 0.00075 2.11629 A19 2.10855 -0.00004 0.00000 0.01041 0.00988 2.11843 A20 2.04908 0.00021 0.00000 -0.00549 -0.00524 2.04384 A21 2.12504 -0.00013 0.00000 -0.00467 -0.00442 2.12062 A22 2.10456 0.00041 0.00000 0.00302 0.00234 2.10690 A23 2.12127 -0.00042 0.00000 0.00000 0.00034 2.12161 A24 2.05736 0.00001 0.00000 -0.00302 -0.00268 2.05468 A25 2.09617 -0.00001 0.00000 0.00187 0.00127 2.09743 A26 2.12466 -0.00014 0.00000 0.00168 0.00179 2.12644 A27 2.06129 0.00016 0.00000 -0.00223 -0.00213 2.05915 A28 2.23650 0.00257 0.00000 0.00931 0.00931 2.24580 A29 2.22239 -0.05037 0.00000 -0.06477 -0.06477 2.15762 D1 -2.83221 0.00861 0.00000 -0.05178 -0.05185 -2.88406 D2 0.03722 0.00763 0.00000 0.03378 0.03394 0.07117 D3 -1.08564 0.01990 0.00000 0.00998 0.00947 -1.07617 D4 1.78379 0.01892 0.00000 0.09554 0.09526 1.87905 D5 0.60418 -0.00030 0.00000 -0.13524 -0.13501 0.46917 D6 -2.80957 -0.00128 0.00000 -0.04968 -0.04922 -2.85879 D7 0.98706 -0.00553 0.00000 -0.01752 -0.01542 0.97164 D8 3.12208 -0.00082 0.00000 0.00358 0.00442 3.12650 D9 -1.20658 0.00201 0.00000 0.01324 0.01030 -1.19629 D10 -0.01486 0.00639 0.00000 0.01655 0.01656 0.00170 D11 2.98514 0.00313 0.00000 0.03530 0.03553 3.02067 D12 -2.89055 0.00588 0.00000 -0.06708 -0.06728 -2.95783 D13 0.10944 0.00262 0.00000 -0.04833 -0.04830 0.06114 D14 0.10066 0.00307 0.00000 -0.00700 -0.00681 0.09385 D15 -3.02127 0.00146 0.00000 -0.02464 -0.02442 -3.04569 D16 2.97606 -0.00080 0.00000 0.07821 0.07815 3.05421 D17 -0.14588 -0.00242 0.00000 0.06058 0.06054 -0.08534 D18 3.09090 -0.00338 0.00000 -0.04380 -0.04377 3.04713 D19 -0.51262 -0.00186 0.00000 0.00692 0.00702 -0.50560 D20 0.09555 0.00013 0.00000 -0.06372 -0.06382 0.03173 D21 2.77521 0.00166 0.00000 -0.01299 -0.01302 2.76219 D22 0.02837 -0.00151 0.00000 -0.01579 -0.01571 0.01267 D23 3.13611 -0.00008 0.00000 -0.00757 -0.00748 3.12863 D24 3.02515 -0.00475 0.00000 0.00693 0.00676 3.03191 D25 -0.15030 -0.00332 0.00000 0.01515 0.01499 -0.13531 D26 0.04283 0.00102 0.00000 -0.00889 -0.00878 0.03404 D27 3.13359 0.00133 0.00000 0.02231 0.02238 -3.12721 D28 -3.07835 -0.00066 0.00000 -0.02714 -0.02706 -3.10542 D29 0.01240 -0.00035 0.00000 0.00406 0.00411 0.01651 D30 -0.13596 0.00037 0.00000 0.06955 0.06950 -0.06646 D31 3.00667 0.00161 0.00000 0.06932 0.06933 3.07600 D32 3.04099 -0.00113 0.00000 0.06096 0.06091 3.10189 D33 -0.09957 0.00011 0.00000 0.06074 0.06073 -0.03884 D34 0.10177 -0.00015 0.00000 -0.05806 -0.05806 0.04371 D35 -2.99081 -0.00044 0.00000 -0.08824 -0.08815 -3.07897 D36 -3.04082 -0.00135 0.00000 -0.05784 -0.05789 -3.09871 D37 0.14978 -0.00163 0.00000 -0.08803 -0.08798 0.06180 D38 1.84310 -0.00380 0.00000 -0.01286 -0.01286 1.83024 Item Value Threshold Converged? Maximum Force 0.050367 0.000450 NO RMS Force 0.008613 0.000300 NO Maximum Displacement 0.244005 0.001800 NO RMS Displacement 0.065695 0.001200 NO Predicted change in Energy=-2.688482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140437 1.309882 0.553997 2 6 0 0.888108 0.456766 0.212093 3 6 0 0.682607 -0.983259 0.181469 4 6 0 -0.544153 -1.532142 0.490944 5 1 0 2.228850 2.067530 -0.392449 6 1 0 -0.086322 2.376078 0.359680 7 6 0 2.126069 0.982732 -0.346333 8 6 0 1.763553 -1.815322 -0.335804 9 6 0 2.930843 -1.272004 -0.762118 10 6 0 3.110072 0.162957 -0.793087 11 1 0 1.601514 -2.892062 -0.341567 12 1 0 3.762637 -1.894187 -1.092513 13 1 0 4.041038 0.552217 -1.198469 14 16 0 -1.819122 -0.542358 -1.238215 15 8 0 -1.379180 0.818832 -0.964339 16 8 0 -3.091626 -1.137511 -0.981846 17 1 0 -0.742363 -2.590754 0.391758 18 1 0 -1.246755 -1.067109 1.173057 19 1 0 -0.974817 1.041630 1.192828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379351 0.000000 3 C 2.464685 1.454937 0.000000 4 C 2.871248 2.466756 1.379125 0.000000 5 H 2.661449 2.181198 3.468078 4.628992 0.000000 6 H 1.085110 2.157558 3.450820 3.937134 2.453756 7 C 2.460623 1.456374 2.495451 3.762407 1.090632 8 C 3.766141 2.495792 1.458884 2.467632 3.911042 9 C 4.222683 2.847894 2.455259 3.703165 3.432483 10 C 3.700794 2.456386 2.855899 4.227937 2.136460 11 H 4.636029 3.468449 2.182083 2.673264 4.999370 12 H 5.311406 3.935975 3.455345 4.602918 4.305554 13 H 4.596730 3.455397 3.942205 5.312499 2.495970 14 S 3.075842 3.229665 2.910076 2.365419 4.890083 15 O 2.020139 2.579860 2.968396 2.888286 3.860594 16 O 4.130141 4.450336 3.952458 2.968916 6.239162 17 H 3.950139 3.460939 2.158426 1.081566 5.580565 18 H 2.693931 2.793436 2.170879 1.084059 4.935241 19 H 1.084553 2.185039 2.805366 2.702298 3.718744 6 7 8 9 10 6 H 0.000000 7 C 2.708236 0.000000 8 C 4.633958 2.821459 0.000000 9 C 4.865205 2.429891 1.356283 0.000000 10 C 4.055084 1.356422 2.436351 1.446442 0.000000 11 H 5.576185 3.910142 1.088880 2.137421 3.436970 12 H 5.929462 3.392905 2.138964 1.090025 2.178839 13 H 4.773824 2.139763 3.396523 2.179614 1.087454 14 S 3.751418 4.322717 3.907728 4.829205 4.999256 15 O 2.418580 3.563084 4.148565 4.794662 4.540141 16 O 4.814235 5.667772 4.944649 6.027976 6.339393 17 H 5.010075 4.641388 2.722179 4.069764 4.881397 18 H 3.723403 4.229224 3.449411 4.608601 4.935658 19 H 1.806741 3.462366 4.242353 4.942559 4.626255 11 12 13 14 15 11 H 0.000000 12 H 2.496023 0.000000 13 H 4.306810 2.464472 0.000000 14 S 4.245685 5.744972 5.961640 0.000000 15 O 4.800325 5.815083 5.431820 1.456501 0.000000 16 O 5.051135 6.896791 7.333281 1.428005 2.600011 17 H 2.474331 4.794090 5.940372 2.830574 3.724220 18 H 3.706370 5.559755 6.017234 2.533220 2.853555 19 H 4.946290 6.023726 5.578228 3.021893 2.206019 16 17 18 19 16 O 0.000000 17 H 3.085083 0.000000 18 H 2.837624 1.785031 0.000000 19 H 3.736140 3.726924 2.126293 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 -0.075621 1.738393 0.874531 2 6 0 0.879365 0.804039 0.531614 3 6 0 0.602888 -0.619895 0.644804 4 6 0 -0.619637 -1.072198 1.095182 5 1 0 2.242526 2.281539 -0.314795 6 1 0 0.013823 2.779709 0.582774 7 6 0 2.091675 1.211853 -0.164820 8 6 0 1.596783 -1.551034 0.121834 9 6 0 2.750327 -1.110882 -0.439509 10 6 0 2.995393 0.304249 -0.611396 11 1 0 1.383106 -2.613831 0.224130 12 1 0 3.521513 -1.803671 -0.776362 13 1 0 3.907952 0.605920 -1.120106 14 16 0 -1.981923 -0.163603 -0.611816 15 8 0 -1.456057 1.189574 -0.494467 16 8 0 -3.256540 -0.663915 -0.206551 17 1 0 -0.876054 -2.122875 1.105874 18 1 0 -1.241157 -0.513102 1.785333 19 1 0 -0.867194 1.571549 1.596909 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122297 0.6906712 0.5924380 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 337.4051638943 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.013261 0.000801 0.007734 Ang= 1.76 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) = -0.343950614672E-02 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 0.9999 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 0.000817909 -0.001040415 -0.001518424 2 6 -0.003057411 0.001403436 -0.002702539 3 6 -0.005937897 -0.001357378 0.001895765 4 6 0.001447901 0.001853989 -0.003626060 5 1 0.000448582 -0.000056698 0.000755396 6 1 0.000363353 -0.000235815 -0.000303925 7 6 0.000323211 -0.000304845 0.000109368 8 6 0.000748493 0.000618077 0.000824219 9 6 -0.000719477 -0.000056944 0.000475740 10 6 -0.000722113 0.000285620 0.000128380 11 1 0.000270945 -0.000016720 0.000435064 12 1 -0.000439607 -0.000023954 -0.000907427 13 1 0.000160788 0.000049047 0.000464719 14 16 0.001594420 -0.003306010 0.003449172 15 8 0.002169865 0.003260046 0.001280379 16 8 0.000411599 -0.000095118 0.000144338 17 1 0.000873748 -0.000017049 -0.000516649 18 1 0.000586797 0.000496624 0.000051012 19 1 0.000658893 -0.001455893 -0.000438529 ------------------------------------------------------------------- Cartesian Forces: Max 0.005937897 RMS 0.001537520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014312428 RMS 0.002545511 Search for a saddle point. Step number 24 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 21 22 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 --- -0.16829 -0.02247 0.00727 0.00976 0.01224 Eigenvalues --- 0.01613 0.02036 0.02093 0.02316 0.02752 Eigenvalues --- 0.02889 0.03063 0.03127 0.03418 0.04156 Eigenvalues --- 0.07119 0.07356 0.08285 0.09583 0.09810 Eigenvalues --- 0.10914 0.10999 0.11122 0.11800 0.12533 Eigenvalues --- 0.13807 0.14581 0.15399 0.15870 0.16490 Eigenvalues --- 0.20394 0.23878 0.24717 0.24864 0.25666 Eigenvalues --- 0.25833 0.26384 0.26588 0.27673 0.28147 Eigenvalues --- 0.33180 0.42803 0.44340 0.48232 0.49751 Eigenvalues --- 0.52709 0.53239 0.61862 0.65688 0.70037 Eigenvalues --- 0.95249 Eigenvectors required to have negative eigenvalues: R3 A29 R18 R7 A7 1 0.66638 0.32028 -0.29685 -0.26862 0.20301 A2 D20 A8 A14 A28 1 0.14867 -0.13847 -0.13288 0.11872 0.11854 RFO step: Lambda0=8.297565629D-04 Lambda=-2.24790093D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18513392 RMS(Int)= 0.02089033 Iteration 2 RMS(Cart)= 0.02812157 RMS(Int)= 0.00147204 Iteration 3 RMS(Cart)= 0.00109339 RMS(Int)= 0.00097890 Iteration 4 RMS(Cart)= 0.00000120 RMS(Int)= 0.00097889 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60660 -0.00562 0.00000 -0.04904 -0.04904 2.55756 R2 2.05056 -0.00016 0.00000 0.00933 0.00933 2.05988 R3 3.81751 -0.00619 0.00000 0.12960 0.12960 3.94711 R4 2.04951 -0.00041 0.00000 -0.01244 -0.01244 2.03707 R5 2.74943 -0.00111 0.00000 0.01855 0.01881 2.76824 R6 2.75215 -0.00063 0.00000 -0.00467 -0.00488 2.74726 R7 2.60617 -0.00443 0.00000 -0.08380 -0.08380 2.52236 R8 2.75689 -0.00056 0.00000 0.00528 0.00573 2.76262 R9 2.04386 -0.00010 0.00000 -0.00760 -0.00760 2.03627 R10 2.04858 -0.00014 0.00000 -0.00554 -0.00554 2.04304 R11 2.06100 -0.00005 0.00000 -0.00088 -0.00088 2.06012 R12 2.56327 -0.00092 0.00000 -0.00494 -0.00540 2.55787 R13 2.56300 -0.00067 0.00000 -0.00609 -0.00589 2.55711 R14 2.05769 -0.00003 0.00000 -0.00124 -0.00124 2.05645 R15 2.73338 0.00012 0.00000 -0.00078 -0.00104 2.73234 R16 2.05985 -0.00005 0.00000 -0.00050 -0.00050 2.05935 R17 2.05499 -0.00002 0.00000 0.00034 0.00034 2.05533 R18 2.75239 0.00190 0.00000 -0.02964 -0.02964 2.72275 R19 2.69854 -0.00030 0.00000 -0.01577 -0.01577 2.68277 A1 2.12485 0.00137 0.00000 -0.01667 -0.01907 2.10578 A2 1.69169 -0.00868 0.00000 -0.08873 -0.08913 1.60257 A3 2.17329 -0.00172 0.00000 0.04701 0.04765 2.22093 A4 1.70604 0.00667 0.00000 -0.03535 -0.03739 1.66865 A5 1.96804 0.00085 0.00000 -0.01954 -0.01963 1.94841 A6 1.48152 0.00022 0.00000 0.08073 0.08210 1.56362 A7 2.10836 -0.00461 0.00000 -0.03145 -0.03160 2.07676 A8 2.10078 0.00329 0.00000 0.02754 0.02729 2.12807 A9 2.05945 0.00128 0.00000 0.00283 0.00321 2.06266 A10 2.11161 0.00030 0.00000 0.00034 -0.00297 2.10864 A11 2.05704 -0.00070 0.00000 -0.00479 -0.00637 2.05067 A12 2.10790 0.00028 0.00000 -0.00997 -0.01298 2.09492 A13 2.13174 -0.00090 0.00000 0.01301 0.01055 2.14229 A14 2.14956 -0.00044 0.00000 0.01877 0.01631 2.16587 A15 1.93777 0.00119 0.00000 0.01146 0.00892 1.94670 A16 2.04377 0.00050 0.00000 0.00853 0.00824 2.05201 A17 2.12312 -0.00078 0.00000 -0.00071 -0.00155 2.12157 A18 2.11629 0.00028 0.00000 -0.00772 -0.00799 2.10830 A19 2.11843 -0.00005 0.00000 0.00109 0.00085 2.11928 A20 2.04384 0.00010 0.00000 0.01181 0.01006 2.05390 A21 2.12062 -0.00005 0.00000 -0.01083 -0.01250 2.10813 A22 2.10690 0.00030 0.00000 0.00238 0.00265 2.10954 A23 2.12161 -0.00024 0.00000 -0.00903 -0.00919 2.11242 A24 2.05468 -0.00005 0.00000 0.00664 0.00648 2.06116 A25 2.09743 -0.00008 0.00000 0.00568 0.00504 2.10247 A26 2.12644 -0.00004 0.00000 -0.01217 -0.01217 2.11427 A27 2.05915 0.00012 0.00000 0.00714 0.00713 2.06628 A28 2.24580 0.00043 0.00000 0.04530 0.04530 2.29110 A29 2.15762 -0.01431 0.00000 -0.09862 -0.09862 2.05900 D1 -2.88406 0.00289 0.00000 -0.04734 -0.04807 -2.93213 D2 0.07117 0.00276 0.00000 -0.05386 -0.05468 0.01648 D3 -1.07617 0.00555 0.00000 -0.15369 -0.15232 -1.22849 D4 1.87905 0.00542 0.00000 -0.16020 -0.15893 1.72012 D5 0.46917 -0.00031 0.00000 -0.11123 -0.11172 0.35745 D6 -2.85879 -0.00045 0.00000 -0.11774 -0.11833 -2.97712 D7 0.97164 -0.00089 0.00000 -0.02539 -0.02818 0.94346 D8 3.12650 -0.00001 0.00000 -0.07259 -0.07048 3.05602 D9 -1.19629 0.00059 0.00000 -0.08198 -0.08131 -1.27759 D10 0.00170 0.00176 0.00000 0.07432 0.07472 0.07642 D11 3.02067 0.00075 0.00000 -0.05900 -0.05885 2.96182 D12 -2.95783 0.00166 0.00000 0.07798 0.07837 -2.87946 D13 0.06114 0.00065 0.00000 -0.05533 -0.05519 0.00595 D14 0.09385 0.00082 0.00000 0.14060 0.14084 0.23470 D15 -3.04569 0.00024 0.00000 0.08410 0.08422 -2.96147 D16 3.05421 0.00007 0.00000 0.13056 0.13060 -3.09838 D17 -0.08534 -0.00051 0.00000 0.07406 0.07398 -0.01136 D18 3.04713 -0.00056 0.00000 0.10330 0.10323 -3.13283 D19 -0.50560 -0.00077 0.00000 0.23873 0.23917 -0.26643 D20 0.03173 0.00054 0.00000 0.24011 0.23966 0.27139 D21 2.76219 0.00034 0.00000 0.37553 0.37561 3.13780 D22 0.01267 -0.00050 0.00000 -0.00267 -0.00283 0.00984 D23 3.12863 -0.00003 0.00000 0.08784 0.08810 -3.06645 D24 3.03191 -0.00151 0.00000 -0.13493 -0.13457 2.89734 D25 -0.13531 -0.00104 0.00000 -0.04442 -0.04364 -0.17895 D26 0.03404 0.00018 0.00000 -0.03257 -0.03273 0.00131 D27 -3.12721 0.00033 0.00000 0.00700 0.00666 -3.12055 D28 -3.10542 -0.00042 0.00000 -0.09142 -0.09119 3.08658 D29 0.01651 -0.00027 0.00000 -0.05185 -0.05179 -0.03528 D30 -0.06646 0.00023 0.00000 0.04606 0.04596 -0.02049 D31 3.07600 0.00062 0.00000 0.05760 0.05728 3.13327 D32 3.10189 -0.00026 0.00000 -0.04878 -0.04811 3.05378 D33 -0.03884 0.00013 0.00000 -0.03724 -0.03680 -0.07564 D34 0.04371 -0.00008 0.00000 -0.02872 -0.02867 0.01504 D35 -3.07897 -0.00022 0.00000 -0.06657 -0.06678 3.13744 D36 -3.09871 -0.00046 0.00000 -0.03985 -0.03966 -3.13837 D37 0.06180 -0.00060 0.00000 -0.07770 -0.07777 -0.01597 D38 1.83024 -0.00061 0.00000 0.15908 0.15908 1.98932 Item Value Threshold Converged? Maximum Force 0.014312 0.000450 NO RMS Force 0.002546 0.000300 NO Maximum Displacement 0.757252 0.001800 NO RMS Displacement 0.193528 0.001200 NO Predicted change in Energy=-6.883345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138678 1.291223 0.678677 2 6 0 0.876147 0.476375 0.307397 3 6 0 0.669361 -0.973556 0.336390 4 6 0 -0.524727 -1.488059 0.638171 5 1 0 2.239176 2.063673 -0.318494 6 1 0 -0.089463 2.363076 0.486569 7 6 0 2.074508 0.986205 -0.338752 8 6 0 1.692497 -1.813749 -0.283668 9 6 0 2.796089 -1.276839 -0.853641 10 6 0 2.989525 0.155568 -0.890954 11 1 0 1.508177 -2.885351 -0.327620 12 1 0 3.558529 -1.909670 -1.307286 13 1 0 3.893206 0.543420 -1.355585 14 16 0 -1.482726 -0.563985 -1.324712 15 8 0 -1.229896 0.825694 -1.040415 16 8 0 -2.690905 -1.308849 -1.355098 17 1 0 -0.709474 -2.548965 0.676288 18 1 0 -1.326495 -0.928733 1.099868 19 1 0 -0.994333 1.034439 1.281952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353402 0.000000 3 C 2.428851 1.464889 0.000000 4 C 2.806258 2.435336 1.334778 0.000000 5 H 2.691695 2.183828 3.481086 4.600997 0.000000 6 H 1.090044 2.127005 3.425125 3.878618 2.482001 7 C 2.454871 1.453790 2.504180 3.719191 1.090167 8 C 3.730974 2.502089 1.461918 2.423209 3.915926 9 C 4.189964 2.847445 2.455835 3.646633 3.428638 10 C 3.679553 2.450577 2.857351 4.170095 2.128755 11 H 4.600928 3.479067 2.190772 2.649127 5.002728 12 H 5.278173 3.936443 3.453298 4.542635 4.301844 13 H 4.577502 3.445671 3.944258 5.255483 2.474377 14 S 3.043326 3.051297 2.749271 2.371620 4.665793 15 O 2.088721 2.524686 2.956362 2.944209 3.753429 16 O 4.172587 4.321432 3.776896 2.949163 6.062521 17 H 3.882378 3.435543 2.120997 1.077546 5.564222 18 H 2.552747 2.730196 2.137370 1.081130 4.866236 19 H 1.077972 2.181717 2.773808 2.645370 3.751844 6 7 8 9 10 6 H 0.000000 7 C 2.694383 0.000000 8 C 4.605922 2.826430 0.000000 9 C 4.834413 2.430464 1.353165 0.000000 10 C 4.031231 1.353565 2.435012 1.445890 0.000000 11 H 5.546291 3.912774 1.088226 2.126670 3.429128 12 H 5.897637 3.395065 2.130509 1.089763 2.182271 13 H 4.750403 2.130180 3.398289 2.183794 1.087636 14 S 3.713436 4.003639 3.567594 4.363293 4.550487 15 O 2.448634 3.381891 4.009951 4.545777 4.274918 16 O 4.862332 5.386037 4.540606 5.509954 5.884491 17 H 4.954650 4.612840 2.689149 4.030876 4.842865 18 H 3.569648 4.159740 3.436821 4.575267 4.875152 19 H 1.793516 3.470849 4.216918 4.926465 4.622235 11 12 13 14 15 11 H 0.000000 12 H 2.472982 0.000000 13 H 4.301342 2.476286 0.000000 14 S 3.915154 5.217798 5.488893 0.000000 15 O 4.666581 5.521091 5.140543 1.440818 0.000000 16 O 4.601452 6.278431 6.839695 1.419663 2.605734 17 H 2.457430 4.749643 5.905592 2.922681 3.821810 18 H 3.728464 5.533541 5.953298 2.456835 2.769144 19 H 4.921182 6.008367 5.575458 3.096479 2.343598 16 17 18 19 16 O 0.000000 17 H 3.096851 0.000000 18 H 2.834248 1.784738 0.000000 19 H 3.914510 3.645375 1.999382 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 -0.050257 1.826054 0.903018 2 6 0 0.847888 0.869611 0.570981 3 6 0 0.531403 -0.531681 0.857543 4 6 0 -0.657613 -0.875819 1.356982 5 1 0 2.252420 2.202315 -0.439117 6 1 0 0.061634 2.845613 0.533998 7 6 0 2.001583 1.155600 -0.266099 8 6 0 1.407463 -1.552238 0.284666 9 6 0 2.478119 -1.218722 -0.472644 10 6 0 2.779046 0.165343 -0.763171 11 1 0 1.134933 -2.594943 0.435426 12 1 0 3.131383 -1.984548 -0.890185 13 1 0 3.651888 0.387832 -1.372757 14 16 0 -1.756403 -0.177657 -0.625393 15 8 0 -1.363451 1.208294 -0.599196 16 8 0 -3.015439 -0.798208 -0.412820 17 1 0 -0.920380 -1.895302 1.586580 18 1 0 -1.354738 -0.177234 1.798385 19 1 0 -0.849367 1.749205 1.622422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8147936 0.7763227 0.6715760 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1670155202 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999282 0.036520 0.005247 0.008650 Ang= 4.34 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) = 0.388918660593E-02 A.U. after 17 cycles NFock= 16 Conv=0.45D-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 -0.000394551 0.023060132 0.004524381 2 6 0.004922108 -0.007889730 0.000281340 3 6 0.029694755 0.009743778 -0.014750930 4 6 -0.028232953 -0.014992016 0.012994824 5 1 -0.002022088 0.000808924 -0.001573604 6 1 -0.000721618 -0.000218722 0.000844000 7 6 0.007219108 0.001113025 0.003091133 8 6 0.005916891 -0.001217669 -0.000627503 9 6 -0.000950170 -0.003184138 -0.000607853 10 6 0.002261666 0.003564309 0.002059182 11 1 0.000515350 -0.000886608 0.003570050 12 1 0.000500325 0.000573317 -0.000864163 13 1 0.000367032 -0.000881407 -0.000882937 14 16 -0.006151833 -0.000987411 -0.012892160 15 8 -0.003478902 0.001909966 -0.000709343 16 8 -0.003754467 -0.001863721 0.000327179 17 1 -0.002612501 -0.003808439 -0.002603035 18 1 -0.001850126 -0.001079287 0.008559800 19 1 -0.001228027 -0.003764304 -0.000740360 ------------------------------------------------------------------- Cartesian Forces: Max 0.029694755 RMS 0.007884821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041196981 RMS 0.009082709 Search for a saddle point. Step number 25 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 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 --- -0.15884 -0.00492 0.00686 0.01189 0.01501 Eigenvalues --- 0.01710 0.01857 0.02071 0.02260 0.02747 Eigenvalues --- 0.02885 0.03052 0.03125 0.03423 0.04080 Eigenvalues --- 0.07079 0.07379 0.08145 0.09583 0.09866 Eigenvalues --- 0.10906 0.10959 0.11106 0.11625 0.12449 Eigenvalues --- 0.13738 0.14492 0.15380 0.15782 0.16426 Eigenvalues --- 0.20362 0.23849 0.24654 0.24853 0.25659 Eigenvalues --- 0.25833 0.26381 0.26581 0.27667 0.28149 Eigenvalues --- 0.33060 0.42785 0.44287 0.48334 0.49729 Eigenvalues --- 0.52688 0.53231 0.62259 0.68602 0.70157 Eigenvalues --- 0.96839 Eigenvectors required to have negative eigenvalues: R3 R18 A29 R7 A7 1 0.62814 -0.29889 0.29655 -0.27943 0.18529 D21 D19 A28 A2 A4 1 0.17481 0.14648 0.13191 0.13033 -0.12586 RFO step: Lambda0=2.755896348D-03 Lambda=-1.41568561D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.803 Iteration 1 RMS(Cart)= 0.16111951 RMS(Int)= 0.00990222 Iteration 2 RMS(Cart)= 0.01641640 RMS(Int)= 0.00132480 Iteration 3 RMS(Cart)= 0.00016256 RMS(Int)= 0.00132245 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00132245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55756 0.02034 0.00000 -0.00026 -0.00026 2.55730 R2 2.05988 -0.00040 0.00000 -0.01383 -0.01383 2.04606 R3 3.94711 0.01813 0.00000 0.12827 0.12827 4.07538 R4 2.03707 0.00146 0.00000 0.00675 0.00675 2.04383 R5 2.76824 0.01272 0.00000 0.01082 0.01064 2.77887 R6 2.74726 0.00586 0.00000 0.01036 0.01006 2.75732 R7 2.52236 0.04120 0.00000 0.03062 0.03062 2.55299 R8 2.76262 0.00573 0.00000 0.00037 0.00049 2.76311 R9 2.03627 0.00411 0.00000 0.00835 0.00835 2.04462 R10 2.04304 0.00447 0.00000 0.00706 0.00706 2.05010 R11 2.06012 0.00046 0.00000 -0.00005 -0.00005 2.06006 R12 2.55787 0.00026 0.00000 0.00183 0.00172 2.55959 R13 2.55711 0.00033 0.00000 0.00281 0.00311 2.56022 R14 2.05645 0.00064 0.00000 0.00171 0.00171 2.05816 R15 2.73234 0.00165 0.00000 0.00353 0.00372 2.73606 R16 2.05935 0.00038 0.00000 0.00030 0.00030 2.05966 R17 2.05533 0.00037 0.00000 0.00040 0.00040 2.05574 R18 2.72275 0.00697 0.00000 0.01231 0.01231 2.73506 R19 2.68277 0.00417 0.00000 0.00878 0.00878 2.69156 A1 2.10578 -0.00036 0.00000 0.02697 0.02378 2.12956 A2 1.60257 0.03162 0.00000 0.03579 0.03289 1.63546 A3 2.22093 -0.00243 0.00000 -0.05244 -0.05451 2.16642 A4 1.66865 -0.01834 0.00000 0.11959 0.11708 1.78573 A5 1.94841 0.00166 0.00000 0.03310 0.03652 1.98493 A6 1.56362 -0.00905 0.00000 -0.20836 -0.21088 1.35274 A7 2.07676 0.01671 0.00000 0.02743 0.02733 2.10409 A8 2.12807 -0.01335 0.00000 -0.01566 -0.01598 2.11210 A9 2.06266 -0.00269 0.00000 0.00179 -0.00073 2.06193 A10 2.10864 0.00683 0.00000 0.03100 0.03004 2.13868 A11 2.05067 -0.00346 0.00000 -0.00676 -0.00941 2.04126 A12 2.09492 -0.00208 0.00000 -0.00090 -0.00202 2.09290 A13 2.14229 0.00020 0.00000 -0.01499 -0.01544 2.12685 A14 2.16587 0.00150 0.00000 -0.01927 -0.01971 2.14615 A15 1.94670 -0.00228 0.00000 0.02281 0.02234 1.96903 A16 2.05201 -0.00241 0.00000 -0.00663 -0.00611 2.04590 A17 2.12157 0.00278 0.00000 0.00120 -0.00043 2.12114 A18 2.10830 -0.00028 0.00000 0.00719 0.00771 2.11601 A19 2.11928 0.00286 0.00000 0.00633 0.00510 2.12439 A20 2.05390 -0.00272 0.00000 -0.00564 -0.00606 2.04784 A21 2.10813 -0.00001 0.00000 0.00325 0.00283 2.11095 A22 2.10954 0.00063 0.00000 0.00140 0.00095 2.11049 A23 2.11242 0.00065 0.00000 0.00416 0.00438 2.11680 A24 2.06116 -0.00126 0.00000 -0.00559 -0.00537 2.05579 A25 2.10247 -0.00008 0.00000 -0.00247 -0.00341 2.09906 A26 2.11427 0.00119 0.00000 0.00787 0.00831 2.12258 A27 2.06628 -0.00111 0.00000 -0.00520 -0.00476 2.06152 A28 2.29110 -0.00127 0.00000 -0.02805 -0.02805 2.26305 A29 2.05900 0.03974 0.00000 0.00935 0.00935 2.06835 D1 -2.93213 -0.01017 0.00000 -0.01404 -0.01466 -2.94680 D2 0.01648 -0.00625 0.00000 0.06874 0.06821 0.08469 D3 -1.22849 -0.01259 0.00000 0.15015 0.14938 -1.07911 D4 1.72012 -0.00867 0.00000 0.23294 0.23225 1.95237 D5 0.35745 -0.00001 0.00000 -0.08680 -0.08553 0.27192 D6 -2.97712 0.00391 0.00000 -0.00401 -0.00266 -2.97978 D7 0.94346 0.00019 0.00000 0.06280 0.06229 1.00575 D8 3.05602 0.00229 0.00000 0.10631 0.11236 -3.11480 D9 -1.27759 0.00245 0.00000 0.12191 0.11636 -1.16123 D10 0.07642 -0.00478 0.00000 -0.16910 -0.16870 -0.09228 D11 2.96182 0.00049 0.00000 -0.06822 -0.06697 2.89486 D12 -2.87946 -0.00726 0.00000 -0.24668 -0.24742 -3.12687 D13 0.00595 -0.00200 0.00000 -0.14580 -0.14568 -0.13973 D14 0.23470 -0.00483 0.00000 -0.00242 -0.00152 0.23318 D15 -2.96147 -0.00289 0.00000 0.03437 0.03522 -2.92625 D16 -3.09838 0.00114 0.00000 0.08247 0.08245 -3.01593 D17 -0.01136 0.00308 0.00000 0.11926 0.11918 0.10782 D18 -3.13283 -0.00030 0.00000 0.02651 0.02697 -3.10586 D19 -0.26643 -0.00340 0.00000 -0.02467 -0.02409 -0.29052 D20 0.27139 -0.00554 0.00000 -0.07621 -0.07679 0.19460 D21 3.13780 -0.00864 0.00000 -0.12739 -0.12785 3.00994 D22 0.00984 -0.00054 0.00000 0.07543 0.07581 0.08564 D23 -3.06645 -0.00292 0.00000 0.00670 0.00714 -3.05931 D24 2.89734 0.00605 0.00000 0.18038 0.17970 3.07704 D25 -0.17895 0.00367 0.00000 0.11165 0.11103 -0.06791 D26 0.00131 -0.00157 0.00000 -0.01514 -0.01477 -0.01345 D27 -3.12055 -0.00156 0.00000 -0.02750 -0.02750 3.13514 D28 3.08658 0.00037 0.00000 0.02239 0.02300 3.10959 D29 -0.03528 0.00038 0.00000 0.01004 0.01027 -0.02501 D30 -0.02049 0.00210 0.00000 0.02904 0.02857 0.00807 D31 3.13327 0.00013 0.00000 0.03272 0.03247 -3.11744 D32 3.05378 0.00445 0.00000 0.09957 0.09937 -3.13003 D33 -0.07564 0.00248 0.00000 0.10324 0.10327 0.02764 D34 0.01504 -0.00107 0.00000 -0.06208 -0.06212 -0.04708 D35 3.13744 -0.00106 0.00000 -0.04991 -0.04968 3.08776 D36 -3.13837 0.00085 0.00000 -0.06558 -0.06583 3.07898 D37 -0.01597 0.00086 0.00000 -0.05341 -0.05339 -0.06936 D38 1.98932 -0.00063 0.00000 -0.13923 -0.13923 1.85009 Item Value Threshold Converged? Maximum Force 0.041197 0.000450 NO RMS Force 0.009083 0.000300 NO Maximum Displacement 0.667175 0.001800 NO RMS Displacement 0.169795 0.001200 NO Predicted change in Energy=-7.857763D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131804 1.350353 0.530496 2 6 0 0.876310 0.498824 0.230615 3 6 0 0.652153 -0.954508 0.230365 4 6 0 -0.515058 -1.509760 0.623388 5 1 0 2.363507 2.061860 -0.112564 6 1 0 -0.049033 2.417660 0.368316 7 6 0 2.168077 0.995956 -0.231128 8 6 0 1.677261 -1.783145 -0.402462 9 6 0 2.829676 -1.251907 -0.877058 10 6 0 3.096187 0.166853 -0.765740 11 1 0 1.481018 -2.851899 -0.476367 12 1 0 3.579281 -1.872784 -1.367503 13 1 0 4.057365 0.536951 -1.115856 14 16 0 -1.704542 -0.673716 -1.245678 15 8 0 -1.344545 0.724081 -1.139222 16 8 0 -2.954466 -1.311675 -1.002044 17 1 0 -0.657123 -2.582034 0.649708 18 1 0 -1.259124 -0.972473 1.201850 19 1 0 -1.054621 1.053280 1.009972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353265 0.000000 3 C 2.452969 1.470517 0.000000 4 C 2.887172 2.474790 1.350982 0.000000 5 H 2.673264 2.184630 3.484940 4.645883 0.000000 6 H 1.082727 2.134749 3.447058 3.963189 2.485596 7 C 2.448493 1.459112 2.513028 3.769353 1.090138 8 C 3.736568 2.499938 1.462175 2.435851 3.916508 9 C 4.186088 2.847391 2.460983 3.674925 3.432611 10 C 3.674348 2.455765 2.867574 4.216847 2.134130 11 H 4.612363 3.477475 2.187825 2.644828 5.005613 12 H 5.269076 3.935042 3.458972 4.567170 4.305160 13 H 4.573974 3.454496 3.953761 5.302928 2.490200 14 S 3.118518 3.196105 2.794916 2.367963 5.031535 15 O 2.156598 2.619044 2.946223 2.963931 4.073491 16 O 4.171629 4.412732 3.828067 2.938023 6.360247 17 H 3.969111 3.466806 2.130468 1.081964 5.592049 18 H 2.667788 2.769132 2.144082 1.084864 4.904928 19 H 1.081546 2.154836 2.748105 2.647594 3.736431 6 7 8 9 10 6 H 0.000000 7 C 2.701139 0.000000 8 C 4.606620 2.827305 0.000000 9 C 4.827385 2.430602 1.354812 0.000000 10 C 4.030463 1.354478 2.438814 1.447860 0.000000 11 H 5.551828 3.916398 1.089132 2.130588 3.435894 12 H 5.880956 3.393009 2.134717 1.089923 2.180737 13 H 4.754192 2.136080 3.399510 2.182718 1.087849 14 S 3.860348 4.337544 3.657655 4.585774 4.897336 15 O 2.611366 3.638277 3.995036 4.625730 4.491113 16 O 4.922130 5.670971 4.694111 5.785801 6.233161 17 H 5.044392 4.643236 2.682282 4.032124 4.862840 18 H 3.694875 4.204027 3.442871 4.595457 4.913065 19 H 1.812308 3.453896 4.183714 4.895154 4.600882 11 12 13 14 15 11 H 0.000000 12 H 2.481027 0.000000 13 H 4.304743 2.469557 0.000000 14 S 3.934985 5.419538 5.889155 0.000000 15 O 4.605520 5.571345 5.405201 1.447331 0.000000 16 O 4.724632 6.567972 7.252320 1.424310 2.599031 17 H 2.431567 4.745450 5.922135 2.886391 3.821415 18 H 3.722503 5.551783 5.992927 2.505603 2.892440 19 H 4.887647 5.973884 5.560409 2.914253 2.193504 16 17 18 19 16 O 0.000000 17 H 3.101593 0.000000 18 H 2.801141 1.804980 0.000000 19 H 3.640142 3.674685 2.045072 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 0.019082 1.850470 0.768982 2 6 0 0.901125 0.856823 0.512099 3 6 0 0.526471 -0.549055 0.725549 4 6 0 -0.652505 -0.911179 1.276943 5 1 0 2.507332 2.181019 -0.150632 6 1 0 0.198562 2.871924 0.457990 7 6 0 2.191178 1.138575 -0.108696 8 6 0 1.397814 -1.564140 0.135362 9 6 0 2.552280 -1.234254 -0.492252 10 6 0 2.975237 0.146671 -0.594485 11 1 0 1.084571 -2.603661 0.221864 12 1 0 3.185385 -1.994744 -0.949159 13 1 0 3.934572 0.355680 -1.062895 14 16 0 -1.910821 -0.185506 -0.593161 15 8 0 -1.397914 1.163316 -0.704401 16 8 0 -3.193833 -0.638379 -0.171922 17 1 0 -0.903448 -1.947800 1.458855 18 1 0 -1.280989 -0.222576 1.831707 19 1 0 -0.882961 1.725286 1.352411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9450211 0.7178467 0.6174474 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 338.4295067145 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.002282 -0.003040 0.009854 Ang= -1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.183544360459E-02 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9999 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 -0.002190319 0.007749691 0.004334439 2 6 0.004725950 -0.006525677 0.001095057 3 6 0.013556184 0.005721613 -0.006401289 4 6 -0.008336922 -0.003883764 0.008740920 5 1 -0.000911019 0.000403713 -0.001086555 6 1 -0.000946210 0.000862563 0.000589765 7 6 0.004774061 -0.001845386 -0.001703557 8 6 0.007169741 -0.000429089 -0.000271079 9 6 -0.003350668 -0.002977371 -0.000683650 10 6 -0.000863519 0.003971944 0.001815146 11 1 -0.000337920 -0.000138033 0.000560561 12 1 0.000744221 0.000059634 0.000672588 13 1 0.000199088 -0.000403238 -0.000061549 14 16 -0.004542097 0.003968316 -0.008743024 15 8 -0.003909864 -0.005178336 -0.002781487 16 8 -0.001263651 -0.000356875 0.000243925 17 1 -0.003170641 -0.000416308 -0.002092031 18 1 -0.000382231 -0.002139451 0.004031855 19 1 -0.000964183 0.001556055 0.001739964 ------------------------------------------------------------------- Cartesian Forces: Max 0.013556184 RMS 0.003977126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029743825 RMS 0.005649880 Search for a saddle point. Step number 26 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 13 14 17 18 19 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 --- -0.13819 0.00130 0.00731 0.01184 0.01277 Eigenvalues --- 0.01505 0.01866 0.02022 0.02377 0.02754 Eigenvalues --- 0.02883 0.03042 0.03206 0.03387 0.04051 Eigenvalues --- 0.06904 0.07454 0.08210 0.09760 0.09838 Eigenvalues --- 0.10911 0.10980 0.11124 0.11467 0.12522 Eigenvalues --- 0.13769 0.14570 0.15387 0.15897 0.16522 Eigenvalues --- 0.20940 0.23864 0.24740 0.24933 0.25668 Eigenvalues --- 0.25832 0.26387 0.26593 0.27672 0.28149 Eigenvalues --- 0.33068 0.42956 0.44349 0.48522 0.49905 Eigenvalues --- 0.52730 0.53256 0.63645 0.69563 0.70963 Eigenvalues --- 0.97421 Eigenvectors required to have negative eigenvalues: R3 R18 A29 R7 D21 1 -0.63988 0.30521 -0.28877 0.27914 -0.19489 A7 D19 A28 A14 D3 1 -0.18922 -0.16197 -0.13917 -0.12614 0.11629 RFO step: Lambda0=2.996324317D-03 Lambda=-5.90355516D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07710461 RMS(Int)= 0.00219035 Iteration 2 RMS(Cart)= 0.00292558 RMS(Int)= 0.00028778 Iteration 3 RMS(Cart)= 0.00000852 RMS(Int)= 0.00028771 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55730 0.01468 0.00000 0.02698 0.02698 2.58428 R2 2.04606 0.00069 0.00000 -0.00019 -0.00019 2.04586 R3 4.07538 0.01465 0.00000 -0.10005 -0.10005 3.97533 R4 2.04383 0.00117 0.00000 0.00584 0.00584 2.04967 R5 2.77887 0.00192 0.00000 -0.01166 -0.01183 2.76704 R6 2.75732 0.00340 0.00000 0.00079 0.00065 2.75797 R7 2.55299 0.01603 0.00000 0.03885 0.03885 2.59184 R8 2.76311 0.00388 0.00000 -0.00089 -0.00090 2.76221 R9 2.04462 0.00078 0.00000 0.00084 0.00084 2.04546 R10 2.05010 0.00135 0.00000 0.00120 0.00120 2.05129 R11 2.06006 0.00011 0.00000 0.00057 0.00057 2.06063 R12 2.55959 -0.00239 0.00000 -0.00058 -0.00056 2.55904 R13 2.56022 -0.00288 0.00000 -0.00094 -0.00079 2.55943 R14 2.05816 0.00016 0.00000 0.00042 0.00042 2.05858 R15 2.73606 0.00145 0.00000 0.00161 0.00178 2.73784 R16 2.05966 0.00018 0.00000 0.00034 0.00034 2.05999 R17 2.05574 0.00006 0.00000 -0.00024 -0.00024 2.05550 R18 2.73506 -0.00142 0.00000 0.01505 0.01505 2.75011 R19 2.69156 0.00131 0.00000 0.00515 0.00515 2.69670 A1 2.12956 -0.00265 0.00000 0.00935 0.00905 2.13861 A2 1.63546 0.01973 0.00000 0.05164 0.05185 1.68731 A3 2.16642 0.00356 0.00000 -0.00878 -0.00979 2.15663 A4 1.78573 -0.01361 0.00000 -0.02821 -0.02852 1.75721 A5 1.98493 -0.00136 0.00000 -0.00442 -0.00472 1.98020 A6 1.35274 -0.00147 0.00000 0.02157 0.02204 1.37477 A7 2.10409 0.00963 0.00000 -0.00203 -0.00183 2.10225 A8 2.11210 -0.00659 0.00000 -0.00420 -0.00402 2.10807 A9 2.06193 -0.00287 0.00000 0.00240 0.00130 2.06323 A10 2.13868 -0.00105 0.00000 -0.01210 -0.01194 2.12674 A11 2.04126 0.00012 0.00000 0.00739 0.00650 2.04776 A12 2.09290 0.00128 0.00000 0.00933 0.00955 2.10245 A13 2.12685 0.00178 0.00000 0.00066 0.00032 2.12717 A14 2.14615 0.00125 0.00000 -0.00393 -0.00426 2.14189 A15 1.96903 -0.00290 0.00000 -0.00995 -0.01031 1.95873 A16 2.04590 -0.00141 0.00000 -0.00530 -0.00498 2.04091 A17 2.12114 0.00193 0.00000 0.00234 0.00167 2.12281 A18 2.11601 -0.00051 0.00000 0.00311 0.00343 2.11944 A19 2.12439 0.00067 0.00000 -0.00066 -0.00115 2.12324 A20 2.04784 -0.00088 0.00000 -0.00655 -0.00645 2.04139 A21 2.11095 0.00021 0.00000 0.00714 0.00723 2.11819 A22 2.11049 -0.00027 0.00000 -0.00028 -0.00051 2.10998 A23 2.11680 0.00053 0.00000 0.00445 0.00452 2.12132 A24 2.05579 -0.00024 0.00000 -0.00398 -0.00390 2.05188 A25 2.09906 0.00026 0.00000 -0.00029 -0.00067 2.09839 A26 2.12258 0.00032 0.00000 0.00533 0.00546 2.12804 A27 2.06152 -0.00059 0.00000 -0.00495 -0.00482 2.05671 A28 2.26305 -0.00068 0.00000 -0.01432 -0.01432 2.24873 A29 2.06835 0.02974 0.00000 0.03332 0.03332 2.10167 D1 -2.94680 -0.00657 0.00000 0.02886 0.02875 -2.91804 D2 0.08469 -0.00497 0.00000 -0.01236 -0.01249 0.07220 D3 -1.07911 -0.01039 0.00000 0.03200 0.03235 -1.04676 D4 1.95237 -0.00879 0.00000 -0.00921 -0.00889 1.94349 D5 0.27192 0.00094 0.00000 0.09398 0.09378 0.36570 D6 -2.97978 0.00254 0.00000 0.05277 0.05254 -2.92725 D7 1.00575 0.00061 0.00000 -0.02088 -0.02009 0.98566 D8 -3.11480 0.00082 0.00000 -0.00159 -0.00167 -3.11647 D9 -1.16123 0.00126 0.00000 0.00125 0.00054 -1.16069 D10 -0.09228 -0.00245 0.00000 0.01542 0.01555 -0.07674 D11 2.89486 0.00032 0.00000 0.05063 0.05064 2.94550 D12 -3.12687 -0.00374 0.00000 0.05587 0.05607 -3.07080 D13 -0.13973 -0.00098 0.00000 0.09108 0.09116 -0.04857 D14 0.23318 -0.00199 0.00000 -0.04816 -0.04813 0.18505 D15 -2.92625 -0.00110 0.00000 -0.03847 -0.03839 -2.96464 D16 -3.01593 0.00035 0.00000 -0.08866 -0.08865 -3.10458 D17 0.10782 0.00124 0.00000 -0.07897 -0.07892 0.02891 D18 -3.10586 -0.00160 0.00000 -0.07198 -0.07210 3.10523 D19 -0.29052 -0.00164 0.00000 -0.12473 -0.12475 -0.41527 D20 0.19460 -0.00434 0.00000 -0.10795 -0.10793 0.08667 D21 3.00994 -0.00437 0.00000 -0.16070 -0.16058 2.84936 D22 0.08564 0.00030 0.00000 -0.04400 -0.04412 0.04152 D23 -3.05931 -0.00060 0.00000 -0.06962 -0.06971 -3.12902 D24 3.07704 0.00278 0.00000 -0.01176 -0.01154 3.06550 D25 -0.06791 0.00187 0.00000 -0.03738 -0.03713 -0.10504 D26 -0.01345 -0.00051 0.00000 0.01455 0.01450 0.00105 D27 3.13514 -0.00042 0.00000 -0.00264 -0.00276 3.13238 D28 3.10959 0.00041 0.00000 0.02454 0.02459 3.13418 D29 -0.02501 0.00050 0.00000 0.00735 0.00733 -0.01768 D30 0.00807 0.00066 0.00000 -0.02029 -0.02035 -0.01227 D31 -3.11744 -0.00065 0.00000 -0.03523 -0.03537 3.13037 D32 -3.13003 0.00159 0.00000 0.00627 0.00639 -3.12364 D33 0.02764 0.00029 0.00000 -0.00866 -0.00863 0.01901 D34 -0.04708 -0.00057 0.00000 0.03711 0.03705 -0.01003 D35 3.08776 -0.00066 0.00000 0.05374 0.05366 3.14142 D36 3.07898 0.00069 0.00000 0.05161 0.05157 3.13055 D37 -0.06936 0.00060 0.00000 0.06824 0.06818 -0.00119 D38 1.85009 0.00009 0.00000 -0.02899 -0.02899 1.82111 Item Value Threshold Converged? Maximum Force 0.029744 0.000450 NO RMS Force 0.005650 0.000300 NO Maximum Displacement 0.287241 0.001800 NO RMS Displacement 0.077383 0.001200 NO Predicted change in Energy=-1.791339D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136311 1.334190 0.517796 2 6 0 0.889016 0.481672 0.214336 3 6 0 0.667717 -0.965527 0.188125 4 6 0 -0.533551 -1.520712 0.548471 5 1 0 2.323442 2.070526 -0.208574 6 1 0 -0.073373 2.402395 0.353320 7 6 0 2.167027 0.993142 -0.270529 8 6 0 1.726112 -1.795966 -0.383477 9 6 0 2.888011 -1.260296 -0.827805 10 6 0 3.120029 0.168475 -0.766031 11 1 0 1.550155 -2.870662 -0.411011 12 1 0 3.680322 -1.882463 -1.244303 13 1 0 4.070821 0.545196 -1.136464 14 16 0 -1.800542 -0.619919 -1.230053 15 8 0 -1.400577 0.769682 -1.065973 16 8 0 -3.053859 -1.232095 -0.928617 17 1 0 -0.708304 -2.587716 0.497706 18 1 0 -1.237741 -1.020100 1.205591 19 1 0 -1.027879 1.032093 1.056577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367542 0.000000 3 C 2.458423 1.464256 0.000000 4 C 2.882570 2.478888 1.371541 0.000000 5 H 2.668368 2.181946 3.480864 4.651077 0.000000 6 H 1.082625 2.152833 3.452449 3.954822 2.484067 7 C 2.458279 1.459454 2.508920 3.779331 1.090441 8 C 3.752172 2.499149 1.461697 2.459750 3.916269 9 C 4.205772 2.848945 2.459412 3.697166 3.434613 10 C 3.689289 2.456956 2.865347 4.234373 2.136144 11 H 4.624676 3.473659 2.183392 2.661728 5.005427 12 H 5.293254 3.938039 3.459539 4.593651 4.305808 13 H 4.589014 3.457250 3.951954 5.320454 2.498189 14 S 3.105348 3.245533 2.867574 2.362170 5.028833 15 O 2.103655 2.639011 2.976836 2.933270 4.036787 16 O 4.146085 4.448551 3.894650 2.935480 6.351467 17 H 3.963449 3.471724 2.149598 1.082410 5.602636 18 H 2.688660 2.785857 2.160783 1.085497 4.922790 19 H 1.084639 2.164907 2.760388 2.649405 3.729652 6 7 8 9 10 6 H 0.000000 7 C 2.719297 0.000000 8 C 4.626798 2.826002 0.000000 9 C 4.855941 2.430712 1.354392 0.000000 10 C 4.054771 1.354184 2.438930 1.448805 0.000000 11 H 5.570025 3.915259 1.089353 2.134679 3.439026 12 H 5.916303 3.392256 2.137157 1.090100 2.179224 13 H 4.779435 2.138909 3.397895 2.180393 1.087725 14 S 3.824208 4.389107 3.812751 4.749149 5.004888 15 O 2.538034 3.662030 4.101773 4.750739 4.570262 16 O 4.871979 5.713354 4.843888 5.942792 6.332845 17 H 5.032414 4.656206 2.707348 4.056168 4.883621 18 H 3.714242 4.221909 3.451309 4.605890 4.928506 19 H 1.812010 3.459790 4.201921 4.913261 4.612253 11 12 13 14 15 11 H 0.000000 12 H 2.491692 0.000000 13 H 4.306754 2.461229 0.000000 14 S 4.118719 5.624420 5.986582 0.000000 15 O 4.731585 5.734214 5.476455 1.455296 0.000000 16 O 4.914240 6.772875 7.345954 1.427034 2.599870 17 H 2.450808 4.774098 5.943542 2.837316 3.767819 18 H 3.716227 5.561744 6.009676 2.531650 2.896522 19 H 4.902200 5.996319 5.571646 2.924864 2.170941 16 17 18 19 16 O 0.000000 17 H 3.061656 0.000000 18 H 2.810350 1.799673 0.000000 19 H 3.629344 3.676613 2.068270 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 -0.025032 1.794040 0.802009 2 6 0 0.902835 0.830212 0.518691 3 6 0 0.567962 -0.587803 0.664085 4 6 0 -0.639917 -0.998344 1.167681 5 1 0 2.417955 2.238902 -0.174773 6 1 0 0.107530 2.830756 0.519657 7 6 0 2.173509 1.178237 -0.109219 8 6 0 1.508761 -1.559698 0.110121 9 6 0 2.669217 -1.173604 -0.471816 10 6 0 3.016176 0.228819 -0.580740 11 1 0 1.247885 -2.612538 0.210928 12 1 0 3.374378 -1.900507 -0.875151 13 1 0 3.960430 0.482995 -1.057104 14 16 0 -1.972243 -0.176352 -0.601240 15 8 0 -1.453194 1.183147 -0.616626 16 8 0 -3.241042 -0.644859 -0.146183 17 1 0 -0.900871 -2.046012 1.244539 18 1 0 -1.247566 -0.375174 1.816313 19 1 0 -0.891026 1.625753 1.433021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9939693 0.6944861 0.5958583 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 337.2963207844 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 -0.017695 -0.001234 -0.008920 Ang= -2.28 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) = -0.339157516163E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9999 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 0.001857316 -0.000101976 0.003255726 2 6 -0.002023354 -0.000870175 -0.001636108 3 6 -0.001439566 -0.000316146 0.001057955 4 6 0.004274463 0.002123341 -0.000006727 5 1 -0.000118138 0.000049277 -0.000452915 6 1 -0.000033805 0.000043389 -0.000421177 7 6 0.000710871 -0.000779582 -0.000337871 8 6 0.001682563 -0.000015959 0.001234776 9 6 -0.001063412 -0.000503355 -0.000000635 10 6 -0.000819098 0.000877778 -0.000169480 11 1 -0.000108822 0.000050981 -0.000387697 12 1 0.000046058 -0.000090971 0.000130321 13 1 0.000203780 0.000035253 0.000579381 14 16 -0.000574252 0.003588579 -0.001656780 15 8 -0.001637521 -0.004891026 -0.001677623 16 8 -0.000321947 0.000125131 -0.000156246 17 1 -0.000910017 0.000521585 -0.000875860 18 1 0.000124958 -0.001059595 0.000550638 19 1 0.000149923 0.001213471 0.000970321 ------------------------------------------------------------------- Cartesian Forces: Max 0.004891026 RMS 0.001378588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008454704 RMS 0.001449837 Search for a saddle point. Step number 27 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 24 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 --- -0.06296 0.00285 0.00469 0.00899 0.01246 Eigenvalues --- 0.01735 0.01888 0.02069 0.02258 0.02758 Eigenvalues --- 0.02938 0.03081 0.03336 0.03379 0.04242 Eigenvalues --- 0.07167 0.07365 0.08074 0.09659 0.09822 Eigenvalues --- 0.10914 0.10993 0.11127 0.11553 0.12413 Eigenvalues --- 0.13666 0.14535 0.15401 0.15918 0.16556 Eigenvalues --- 0.22406 0.23920 0.24762 0.25103 0.25682 Eigenvalues --- 0.25847 0.26395 0.26608 0.27683 0.28148 Eigenvalues --- 0.32761 0.43149 0.44513 0.48717 0.49962 Eigenvalues --- 0.52810 0.53308 0.63874 0.70015 0.70902 Eigenvalues --- 0.97850 Eigenvectors required to have negative eigenvalues: R3 R18 R7 D21 D2 1 0.71043 -0.24757 -0.22643 0.20087 -0.18707 D19 D6 A29 A28 A7 1 0.18098 -0.18026 0.15253 0.13699 0.13643 RFO step: Lambda0=8.365364362D-04 Lambda=-1.39722691D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05883492 RMS(Int)= 0.00128600 Iteration 2 RMS(Cart)= 0.00199415 RMS(Int)= 0.00019961 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00019960 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58428 0.00048 0.00000 0.00569 0.00569 2.58997 R2 2.04586 0.00010 0.00000 0.00136 0.00136 2.04723 R3 3.97533 0.00447 0.00000 -0.08318 -0.08318 3.89215 R4 2.04967 0.00002 0.00000 -0.00035 -0.00035 2.04932 R5 2.76704 -0.00110 0.00000 -0.00684 -0.00702 2.76003 R6 2.75797 0.00028 0.00000 -0.00453 -0.00465 2.75332 R7 2.59184 -0.00379 0.00000 -0.00408 -0.00408 2.58775 R8 2.76221 0.00026 0.00000 -0.00376 -0.00381 2.75840 R9 2.04546 -0.00033 0.00000 0.00020 0.00020 2.04566 R10 2.05129 -0.00024 0.00000 -0.00089 -0.00089 2.05040 R11 2.06063 0.00001 0.00000 0.00035 0.00035 2.06098 R12 2.55904 -0.00106 0.00000 0.00468 0.00473 2.56377 R13 2.55943 -0.00125 0.00000 0.00422 0.00435 2.56378 R14 2.05858 -0.00002 0.00000 -0.00037 -0.00037 2.05821 R15 2.73784 -0.00003 0.00000 -0.00458 -0.00440 2.73344 R16 2.05999 0.00004 0.00000 0.00001 0.00001 2.06001 R17 2.05550 -0.00001 0.00000 -0.00037 -0.00037 2.05513 R18 2.75011 -0.00310 0.00000 -0.00054 -0.00054 2.74957 R19 2.69670 0.00020 0.00000 0.00116 0.00116 2.69787 A1 2.13861 -0.00137 0.00000 -0.00702 -0.00731 2.13130 A2 1.68731 0.00308 0.00000 -0.00705 -0.00720 1.68011 A3 2.15663 0.00166 0.00000 0.00191 0.00164 2.15827 A4 1.75721 -0.00269 0.00000 -0.03477 -0.03499 1.72221 A5 1.98020 -0.00044 0.00000 0.00252 0.00284 1.98304 A6 1.37477 0.00078 0.00000 0.06501 0.06499 1.43977 A7 2.10225 0.00318 0.00000 0.00569 0.00607 2.10832 A8 2.10807 -0.00215 0.00000 -0.00603 -0.00566 2.10241 A9 2.06323 -0.00094 0.00000 -0.00022 -0.00098 2.06225 A10 2.12674 -0.00030 0.00000 -0.00347 -0.00314 2.12360 A11 2.04776 0.00055 0.00000 0.00452 0.00382 2.05158 A12 2.10245 -0.00023 0.00000 -0.00005 0.00028 2.10273 A13 2.12717 0.00045 0.00000 0.00326 0.00324 2.13041 A14 2.14189 0.00062 0.00000 0.00515 0.00512 2.14701 A15 1.95873 -0.00088 0.00000 -0.01323 -0.01325 1.94548 A16 2.04091 -0.00024 0.00000 0.00214 0.00239 2.04331 A17 2.12281 0.00062 0.00000 0.00164 0.00112 2.12393 A18 2.11944 -0.00038 0.00000 -0.00375 -0.00349 2.11595 A19 2.12324 0.00002 0.00000 -0.00101 -0.00139 2.12185 A20 2.04139 0.00005 0.00000 0.00142 0.00160 2.04299 A21 2.11819 -0.00007 0.00000 -0.00056 -0.00038 2.11781 A22 2.10998 -0.00024 0.00000 -0.00091 -0.00107 2.10890 A23 2.12132 0.00005 0.00000 -0.00143 -0.00136 2.11997 A24 2.05188 0.00019 0.00000 0.00235 0.00243 2.05431 A25 2.09839 -0.00002 0.00000 -0.00100 -0.00123 2.09716 A26 2.12804 -0.00010 0.00000 -0.00188 -0.00176 2.12628 A27 2.05671 0.00012 0.00000 0.00289 0.00301 2.05971 A28 2.24873 -0.00047 0.00000 -0.00363 -0.00363 2.24510 A29 2.10167 0.00845 0.00000 0.03849 0.03849 2.14016 D1 -2.91804 -0.00102 0.00000 0.03299 0.03296 -2.88508 D2 0.07220 -0.00044 0.00000 0.02857 0.02848 0.10068 D3 -1.04676 -0.00259 0.00000 -0.01694 -0.01687 -1.06362 D4 1.94349 -0.00201 0.00000 -0.02136 -0.02134 1.92214 D5 0.36570 0.00038 0.00000 0.05649 0.05654 0.42224 D6 -2.92725 0.00095 0.00000 0.05208 0.05206 -2.87518 D7 0.98566 0.00121 0.00000 -0.02541 -0.02539 0.96027 D8 -3.11647 -0.00001 0.00000 -0.04455 -0.04399 3.12273 D9 -1.16069 0.00001 0.00000 -0.02918 -0.02975 -1.19044 D10 -0.07674 0.00016 0.00000 0.06610 0.06610 -0.01063 D11 2.94550 0.00035 0.00000 0.07565 0.07568 3.02118 D12 -3.07080 -0.00028 0.00000 0.07092 0.07090 -2.99990 D13 -0.04857 -0.00009 0.00000 0.08047 0.08048 0.03191 D14 0.18505 -0.00078 0.00000 -0.06616 -0.06618 0.11887 D15 -2.96464 -0.00077 0.00000 -0.06176 -0.06175 -3.02639 D16 -3.10458 0.00013 0.00000 -0.06996 -0.06993 3.10867 D17 0.02891 0.00014 0.00000 -0.06556 -0.06550 -0.03659 D18 3.10523 -0.00102 0.00000 -0.05724 -0.05727 3.04796 D19 -0.41527 -0.00057 0.00000 -0.07585 -0.07588 -0.49115 D20 0.08667 -0.00127 0.00000 -0.06737 -0.06735 0.01932 D21 2.84936 -0.00081 0.00000 -0.08599 -0.08596 2.76340 D22 0.04152 0.00000 0.00000 -0.04498 -0.04501 -0.00349 D23 -3.12902 0.00014 0.00000 -0.05094 -0.05099 3.10317 D24 3.06550 0.00018 0.00000 -0.03583 -0.03581 3.02970 D25 -0.10504 0.00032 0.00000 -0.04178 -0.04179 -0.14683 D26 0.00105 -0.00007 0.00000 0.01053 0.01053 0.01158 D27 3.13238 0.00026 0.00000 0.01221 0.01218 -3.13863 D28 3.13418 -0.00006 0.00000 0.01515 0.01517 -3.13383 D29 -0.01768 0.00026 0.00000 0.01683 0.01682 -0.00086 D30 -0.01227 0.00011 0.00000 -0.00997 -0.01002 -0.02230 D31 3.13037 -0.00008 0.00000 -0.01441 -0.01445 3.11592 D32 -3.12364 -0.00004 0.00000 -0.00379 -0.00382 -3.12746 D33 0.01901 -0.00023 0.00000 -0.00822 -0.00825 0.01076 D34 -0.01003 -0.00006 0.00000 0.02872 0.02868 0.01865 D35 3.14142 -0.00037 0.00000 0.02714 0.02712 -3.11465 D36 3.13055 0.00013 0.00000 0.03299 0.03294 -3.11969 D37 -0.00119 -0.00019 0.00000 0.03140 0.03138 0.03020 D38 1.82111 0.00057 0.00000 0.01143 0.01143 1.83254 Item Value Threshold Converged? Maximum Force 0.008455 0.000450 NO RMS Force 0.001450 0.000300 NO Maximum Displacement 0.204248 0.001800 NO RMS Displacement 0.059172 0.001200 NO Predicted change in Energy=-3.352133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132036 1.324897 0.549348 2 6 0 0.883637 0.470904 0.206527 3 6 0 0.667922 -0.973284 0.175350 4 6 0 -0.542875 -1.526533 0.496421 5 1 0 2.268678 2.072977 -0.316658 6 1 0 -0.077594 2.390105 0.359598 7 6 0 2.139251 0.990064 -0.319528 8 6 0 1.747438 -1.805974 -0.346131 9 6 0 2.909642 -1.265761 -0.791176 10 6 0 3.109821 0.166794 -0.789445 11 1 0 1.592790 -2.884001 -0.331559 12 1 0 3.723828 -1.890798 -1.158280 13 1 0 4.048925 0.551784 -1.180072 14 16 0 -1.807190 -0.575026 -1.232350 15 8 0 -1.396381 0.799465 -0.989309 16 8 0 -3.065123 -1.191353 -0.956795 17 1 0 -0.735466 -2.586848 0.394019 18 1 0 -1.242785 -1.060204 1.181949 19 1 0 -0.981962 1.034708 1.157178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370555 0.000000 3 C 2.462000 1.460543 0.000000 4 C 2.881361 2.471584 1.369380 0.000000 5 H 2.659515 2.181444 3.476233 4.639224 0.000000 6 H 1.083345 2.151913 3.449947 3.946550 2.462293 7 C 2.454751 1.456993 2.502888 3.767338 1.090624 8 C 3.759875 2.497150 1.459681 2.456322 3.913927 9 C 4.214299 2.848880 2.458663 3.694020 3.432663 10 C 3.693671 2.457711 2.862425 4.226464 2.136488 11 H 4.633124 3.470997 2.182470 2.662581 5.002867 12 H 5.303242 3.937896 3.458173 4.590804 4.305497 13 H 4.590101 3.456624 3.948947 5.311747 2.495754 14 S 3.096820 3.225660 2.875137 2.343610 4.946020 15 O 2.059639 2.595468 2.959801 2.888967 3.937887 16 O 4.147648 4.439496 3.907037 2.930173 6.286101 17 H 3.961062 3.465039 2.149629 1.082519 5.589626 18 H 2.706040 2.795962 2.161388 1.085028 4.938928 19 H 1.084455 2.168426 2.778154 2.681296 3.717104 6 7 8 9 10 6 H 0.000000 7 C 2.708455 0.000000 8 C 4.629890 2.823483 0.000000 9 C 4.859344 2.429959 1.356692 0.000000 10 C 4.052534 1.356688 2.438120 1.446475 0.000000 11 H 5.575310 3.912434 1.089160 2.136363 3.437789 12 H 5.922913 3.393193 2.138434 1.090108 2.178699 13 H 4.772648 2.139972 3.398724 2.180063 1.087530 14 S 3.783887 4.342482 3.864712 4.787510 4.992340 15 O 2.467567 3.603557 4.133472 4.779775 4.554786 16 O 4.846139 5.678926 4.889930 5.977523 6.324754 17 H 5.020363 4.644077 2.705993 4.054229 4.875384 18 H 3.733438 4.230389 3.439860 4.601969 4.933264 19 H 1.814144 3.453205 4.216520 4.922685 4.613600 11 12 13 14 15 11 H 0.000000 12 H 2.492237 0.000000 13 H 4.307806 2.464218 0.000000 14 S 4.207452 5.685852 5.963767 0.000000 15 O 4.789123 5.786416 5.454272 1.455011 0.000000 16 O 4.995211 6.827861 7.327896 1.427650 2.597906 17 H 2.456733 4.772780 5.934574 2.800196 3.717193 18 H 3.695595 5.552820 6.014968 2.526418 2.862922 19 H 4.919549 6.005364 5.568283 2.997013 2.198748 16 17 18 19 16 O 0.000000 17 H 3.033053 0.000000 18 H 2.812888 1.791326 0.000000 19 H 3.709958 3.709291 2.111231 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 -0.044492 1.770647 0.846671 2 6 0 0.884954 0.818612 0.517766 3 6 0 0.577118 -0.603232 0.647310 4 6 0 -0.636609 -1.036905 1.109905 5 1 0 2.321827 2.262275 -0.263216 6 1 0 0.061485 2.806508 0.547677 7 6 0 2.124790 1.195794 -0.148094 8 6 0 1.557180 -1.555591 0.134318 9 6 0 2.711866 -1.143231 -0.446433 10 6 0 3.001170 0.265354 -0.602894 11 1 0 1.336749 -2.613788 0.268104 12 1 0 3.453319 -1.856054 -0.807636 13 1 0 3.928490 0.544446 -1.097775 14 16 0 -1.972365 -0.167519 -0.608359 15 8 0 -1.457938 1.191537 -0.534964 16 8 0 -3.240575 -0.664841 -0.181159 17 1 0 -0.902995 -2.085969 1.128621 18 1 0 -1.248974 -0.459438 1.794614 19 1 0 -0.859830 1.600069 1.541056 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053345 0.6953552 0.5950521 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 337.5997988041 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.007917 0.000090 -0.004804 Ang= -1.06 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) = -0.364654829826E-02 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9999 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 -0.001947023 0.000075445 0.000614749 2 6 0.000763215 -0.002387469 -0.001871575 3 6 0.003977342 0.002317982 0.001125277 4 6 -0.003816534 -0.000896166 -0.000455117 5 1 0.000122685 -0.000063335 0.000172621 6 1 -0.000033383 0.000305505 0.000220506 7 6 0.001856706 -0.001276037 -0.001352664 8 6 0.002810607 0.000825140 -0.000244244 9 6 -0.001894163 -0.001154989 0.000790888 10 6 -0.001786289 0.001594015 0.000358004 11 1 -0.000167980 0.000070044 -0.000574887 12 1 -0.000107411 -0.000016244 -0.000147058 13 1 0.000141970 0.000006156 0.000439887 14 16 0.000092387 -0.000494528 0.000907674 15 8 0.000628658 0.001135774 -0.000307589 16 8 -0.000606063 -0.000229547 -0.000110032 17 1 0.000302152 -0.000253364 0.000206984 18 1 -0.000141641 0.000081030 0.000140678 19 1 -0.000195235 0.000360589 0.000085897 ------------------------------------------------------------------- Cartesian Forces: Max 0.003977342 RMS 0.001210038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003639129 RMS 0.000715188 Search for a saddle point. Step number 28 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 14 15 16 17 18 19 21 22 24 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 --- -0.07543 0.00538 0.00904 0.01102 0.01481 Eigenvalues --- 0.01916 0.02051 0.02247 0.02472 0.02749 Eigenvalues --- 0.02927 0.03091 0.03347 0.03601 0.04265 Eigenvalues --- 0.07084 0.07475 0.08161 0.09543 0.09896 Eigenvalues --- 0.10914 0.10989 0.11130 0.11514 0.12447 Eigenvalues --- 0.13641 0.14516 0.15399 0.15910 0.16554 Eigenvalues --- 0.22729 0.23953 0.24788 0.25472 0.25695 Eigenvalues --- 0.25893 0.26402 0.26680 0.27687 0.28148 Eigenvalues --- 0.33038 0.43186 0.44580 0.48746 0.50015 Eigenvalues --- 0.52813 0.53316 0.64320 0.70353 0.72048 Eigenvalues --- 0.98496 Eigenvectors required to have negative eigenvalues: R3 D19 R18 R7 D21 1 0.72247 0.24633 -0.23672 -0.22939 0.22056 D5 D6 A29 A28 A14 1 -0.19141 -0.14897 0.13489 0.13223 0.11630 RFO step: Lambda0=3.022049817D-05 Lambda=-1.96179526D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00683839 RMS(Int)= 0.00003601 Iteration 2 RMS(Cart)= 0.00005154 RMS(Int)= 0.00001329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58997 0.00260 0.00000 0.00209 0.00209 2.59206 R2 2.04723 0.00026 0.00000 0.00178 0.00178 2.04901 R3 3.89215 -0.00054 0.00000 0.01934 0.01934 3.91149 R4 2.04932 0.00010 0.00000 -0.00107 -0.00107 2.04825 R5 2.76003 -0.00124 0.00000 -0.00493 -0.00493 2.75510 R6 2.75332 0.00051 0.00000 0.00479 0.00479 2.75811 R7 2.58775 0.00364 0.00000 0.00630 0.00630 2.59406 R8 2.75840 0.00058 0.00000 0.00445 0.00445 2.76285 R9 2.04566 0.00017 0.00000 0.00003 0.00003 2.04569 R10 2.05040 0.00022 0.00000 0.00026 0.00026 2.05066 R11 2.06098 -0.00005 0.00000 0.00009 0.00009 2.06107 R12 2.56377 -0.00231 0.00000 -0.00774 -0.00774 2.55603 R13 2.56378 -0.00239 0.00000 -0.00769 -0.00769 2.55608 R14 2.05821 -0.00005 0.00000 0.00014 0.00014 2.05836 R15 2.73344 0.00013 0.00000 0.00491 0.00491 2.73835 R16 2.06001 -0.00002 0.00000 0.00018 0.00018 2.06018 R17 2.05513 -0.00003 0.00000 0.00030 0.00030 2.05543 R18 2.74957 0.00070 0.00000 -0.00159 -0.00159 2.74798 R19 2.69787 0.00061 0.00000 0.00011 0.00011 2.69798 A1 2.13130 -0.00058 0.00000 -0.00316 -0.00316 2.12814 A2 1.68011 0.00084 0.00000 -0.00123 -0.00122 1.67889 A3 2.15827 0.00081 0.00000 0.01005 0.01005 2.16832 A4 1.72221 0.00003 0.00000 0.00580 0.00581 1.72802 A5 1.98304 -0.00028 0.00000 -0.00711 -0.00710 1.97594 A6 1.43977 -0.00056 0.00000 -0.00222 -0.00220 1.43756 A7 2.10832 0.00079 0.00000 0.00287 0.00282 2.11114 A8 2.10241 -0.00035 0.00000 0.00036 0.00030 2.10271 A9 2.06225 -0.00040 0.00000 -0.00078 -0.00082 2.06143 A10 2.12360 -0.00010 0.00000 -0.00327 -0.00330 2.12030 A11 2.05158 -0.00013 0.00000 0.00057 0.00056 2.05213 A12 2.10273 0.00018 0.00000 0.00141 0.00138 2.10411 A13 2.13041 -0.00038 0.00000 -0.00197 -0.00197 2.12844 A14 2.14701 0.00014 0.00000 -0.00007 -0.00008 2.14694 A15 1.94548 0.00013 0.00000 0.00053 0.00053 1.94600 A16 2.04331 -0.00008 0.00000 -0.00165 -0.00166 2.04165 A17 2.12393 0.00025 0.00000 0.00012 0.00011 2.12404 A18 2.11595 -0.00018 0.00000 0.00151 0.00150 2.11744 A19 2.12185 0.00017 0.00000 -0.00014 -0.00016 2.12169 A20 2.04299 -0.00002 0.00000 -0.00112 -0.00115 2.04184 A21 2.11781 -0.00014 0.00000 0.00166 0.00164 2.11944 A22 2.10890 0.00000 0.00000 -0.00008 -0.00009 2.10882 A23 2.11997 -0.00005 0.00000 0.00174 0.00174 2.12170 A24 2.05431 0.00005 0.00000 -0.00164 -0.00164 2.05267 A25 2.09716 0.00011 0.00000 0.00073 0.00072 2.09788 A26 2.12628 -0.00010 0.00000 0.00127 0.00127 2.12755 A27 2.05971 -0.00001 0.00000 -0.00195 -0.00196 2.05776 A28 2.24510 0.00008 0.00000 0.00217 0.00217 2.24727 A29 2.14016 -0.00117 0.00000 -0.00921 -0.00921 2.13095 D1 -2.88508 -0.00025 0.00000 -0.01995 -0.01996 -2.90504 D2 0.10068 0.00004 0.00000 -0.00147 -0.00146 0.09922 D3 -1.06362 0.00020 0.00000 -0.01462 -0.01462 -1.07825 D4 1.92214 0.00049 0.00000 0.00386 0.00388 1.92602 D5 0.42224 0.00014 0.00000 -0.01756 -0.01758 0.40466 D6 -2.87518 0.00042 0.00000 0.00092 0.00092 -2.87426 D7 0.96027 0.00102 0.00000 0.00588 0.00588 0.96614 D8 3.12273 0.00064 0.00000 0.00364 0.00364 3.12637 D9 -1.19044 0.00029 0.00000 -0.00427 -0.00428 -1.19472 D10 -0.01063 0.00070 0.00000 0.01699 0.01698 0.00634 D11 3.02118 0.00023 0.00000 0.00378 0.00379 3.02497 D12 -2.99990 0.00042 0.00000 -0.00117 -0.00118 -3.00108 D13 0.03191 -0.00004 0.00000 -0.01437 -0.01437 0.01754 D14 0.11887 -0.00012 0.00000 -0.00176 -0.00175 0.11711 D15 -3.02639 -0.00040 0.00000 -0.00940 -0.00938 -3.03578 D16 3.10867 0.00026 0.00000 0.01656 0.01655 3.12522 D17 -0.03659 -0.00002 0.00000 0.00892 0.00892 -0.02767 D18 3.04796 0.00005 0.00000 -0.00410 -0.00410 3.04386 D19 -0.49115 -0.00028 0.00000 -0.00876 -0.00875 -0.49990 D20 0.01932 0.00055 0.00000 0.00954 0.00954 0.02886 D21 2.76340 0.00023 0.00000 0.00489 0.00488 2.76828 D22 -0.00349 0.00005 0.00000 0.00937 0.00938 0.00589 D23 3.10317 0.00043 0.00000 0.02230 0.02231 3.12547 D24 3.02970 -0.00043 0.00000 -0.00397 -0.00398 3.02572 D25 -0.14683 -0.00005 0.00000 0.00896 0.00894 -0.13789 D26 0.01158 0.00007 0.00000 0.00225 0.00225 0.01383 D27 -3.13863 0.00026 0.00000 0.00927 0.00928 -3.12935 D28 -3.13383 -0.00022 0.00000 -0.00571 -0.00571 -3.13954 D29 -0.00086 -0.00002 0.00000 0.00131 0.00132 0.00046 D30 -0.02230 -0.00001 0.00000 0.00172 0.00171 -0.02058 D31 3.11592 0.00011 0.00000 0.00504 0.00505 3.12097 D32 -3.12746 -0.00041 0.00000 -0.01171 -0.01172 -3.13918 D33 0.01076 -0.00029 0.00000 -0.00838 -0.00839 0.00237 D34 0.01865 -0.00005 0.00000 -0.00782 -0.00782 0.01083 D35 -3.11465 -0.00024 0.00000 -0.01459 -0.01459 -3.12923 D36 -3.11969 -0.00016 0.00000 -0.01103 -0.01103 -3.13073 D37 0.03020 -0.00035 0.00000 -0.01781 -0.01780 0.01240 D38 1.83254 0.00050 0.00000 0.00232 0.00232 1.83486 Item Value Threshold Converged? Maximum Force 0.003639 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.023721 0.001800 NO RMS Displacement 0.006846 0.001200 NO Predicted change in Energy=-8.341272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133328 1.323391 0.547558 2 6 0 0.881279 0.468618 0.199153 3 6 0 0.672863 -0.974208 0.179282 4 6 0 -0.541856 -1.527586 0.499562 5 1 0 2.270675 2.071663 -0.314554 6 1 0 -0.072553 2.390412 0.364652 7 6 0 2.140695 0.988805 -0.323819 8 6 0 1.754013 -1.807119 -0.345049 9 6 0 2.911255 -1.267122 -0.790896 10 6 0 3.110774 0.168144 -0.787460 11 1 0 1.594318 -2.884577 -0.341105 12 1 0 3.724821 -1.889426 -1.164244 13 1 0 4.054982 0.551666 -1.167520 14 16 0 -1.816181 -0.574243 -1.231326 15 8 0 -1.406047 0.801423 -0.999085 16 8 0 -3.073424 -1.191129 -0.953572 17 1 0 -0.731453 -2.588914 0.402003 18 1 0 -1.243021 -1.059515 1.182831 19 1 0 -0.987294 1.041633 1.152675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371660 0.000000 3 C 2.462627 1.457937 0.000000 4 C 2.880498 2.469897 1.372716 0.000000 5 H 2.661274 2.182675 3.474796 4.639797 0.000000 6 H 1.084289 2.151854 3.451184 3.948310 2.460415 7 C 2.458134 1.459528 2.502211 3.769119 1.090670 8 C 3.762831 2.497359 1.462037 2.462219 3.913160 9 C 4.215650 2.848472 2.457121 3.695551 3.432890 10 C 3.693382 2.456489 2.860589 4.227722 2.133727 11 H 4.634811 3.470478 2.183894 2.666718 5.002247 12 H 5.304505 3.937633 3.457909 4.593877 4.304270 13 H 4.591186 3.456455 3.947264 5.313508 2.494332 14 S 3.097972 3.226471 2.888793 2.351327 4.954158 15 O 2.069872 2.603535 2.977127 2.901216 3.949732 16 O 4.149742 4.441082 3.919831 2.938306 6.293930 17 H 3.960438 3.462738 2.151507 1.082535 5.589920 18 H 2.704298 2.795615 2.164486 1.085163 4.938876 19 H 1.083888 2.174653 2.786975 2.688095 3.718614 6 7 8 9 10 6 H 0.000000 7 C 2.708682 0.000000 8 C 4.632417 2.822616 0.000000 9 C 4.859625 2.429225 1.352621 0.000000 10 C 4.049619 1.352591 2.436840 1.449072 0.000000 11 H 5.576922 3.911766 1.089235 2.133727 3.437728 12 H 5.922380 3.391163 2.135869 1.090202 2.180049 13 H 4.771276 2.137152 3.396289 2.181272 1.087687 14 S 3.791644 4.350121 3.879659 4.798199 5.002304 15 O 2.482513 3.615311 4.149487 4.791798 4.565907 16 O 4.854933 5.686452 4.904477 5.987372 6.333998 17 H 5.022871 4.645011 2.710504 4.054561 4.876362 18 H 3.733819 4.232628 3.446091 4.603988 4.934038 19 H 1.810231 3.459355 4.227686 4.930163 4.617497 11 12 13 14 15 11 H 0.000000 12 H 2.491370 0.000000 13 H 4.306459 2.463320 0.000000 14 S 4.214456 5.695341 5.978486 0.000000 15 O 4.798096 5.796012 5.469332 1.454167 0.000000 16 O 5.003069 6.837261 7.341477 1.427710 2.598553 17 H 2.459439 4.775017 5.936043 2.811281 3.729948 18 H 3.701854 5.556704 6.015720 2.528271 2.872355 19 H 4.930641 6.013589 5.572066 2.996926 2.205250 16 17 18 19 16 O 0.000000 17 H 3.045688 0.000000 18 H 2.816365 1.791775 0.000000 19 H 3.711258 3.716158 2.116867 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 -0.045746 1.766275 0.851302 2 6 0 0.883249 0.815259 0.513683 3 6 0 0.585439 -0.605491 0.649165 4 6 0 -0.631626 -1.042112 1.110101 5 1 0 2.323325 2.264792 -0.253851 6 1 0 0.065850 2.805238 0.561847 7 6 0 2.126569 1.197200 -0.148509 8 6 0 1.567951 -1.555543 0.129911 9 6 0 2.716990 -1.139798 -0.450131 10 6 0 3.004171 0.272545 -0.600538 11 1 0 1.343018 -2.614510 0.250026 12 1 0 3.458297 -1.848330 -0.820249 13 1 0 3.936872 0.553569 -1.084436 14 16 0 -1.978832 -0.166406 -0.606557 15 8 0 -1.467526 1.193256 -0.539582 16 8 0 -3.245511 -0.667094 -0.178545 17 1 0 -0.893413 -2.092326 1.130105 18 1 0 -1.245879 -0.466047 1.794515 19 1 0 -0.864442 1.600812 1.542079 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0045824 0.6925001 0.5929843 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 337.3515028727 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001118 -0.000379 -0.000616 Ang= -0.15 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) = -0.370225041854E-02 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9999 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 0.000601342 0.000159081 0.000046060 2 6 0.000149831 0.000885461 0.000054682 3 6 -0.000749347 -0.001010852 0.000198402 4 6 0.000479811 0.000177359 -0.000534810 5 1 -0.000096359 0.000043428 -0.000081330 6 1 -0.000113593 -0.000124130 -0.000125723 7 6 -0.001805380 0.000969289 0.000692865 8 6 -0.001948290 -0.000303812 0.000932826 9 6 0.001575845 0.001184203 -0.000718796 10 6 0.001234429 -0.001576845 -0.000558297 11 1 -0.000105774 -0.000015419 -0.000052923 12 1 0.000024267 0.000031366 -0.000055351 13 1 0.000097199 -0.000047425 0.000105342 14 16 -0.000013110 -0.000357345 0.000686632 15 8 0.000497719 0.000329717 -0.000060857 16 8 -0.000191433 -0.000046794 -0.000087075 17 1 0.000242100 -0.000002138 0.000013164 18 1 0.000054286 0.000103235 -0.000249212 19 1 0.000066457 -0.000398379 -0.000205601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948290 RMS 0.000634944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001818707 RMS 0.000415062 Search for a saddle point. Step number 29 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 14 15 16 17 18 19 21 22 24 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 --- -0.07149 0.00142 0.00730 0.01064 0.01342 Eigenvalues --- 0.01741 0.01952 0.02119 0.02439 0.02752 Eigenvalues --- 0.02938 0.03100 0.03348 0.03495 0.04290 Eigenvalues --- 0.07074 0.07421 0.08167 0.09526 0.10102 Eigenvalues --- 0.10915 0.10986 0.11136 0.11468 0.12488 Eigenvalues --- 0.13627 0.14557 0.15401 0.15906 0.16559 Eigenvalues --- 0.22946 0.23973 0.24828 0.25686 0.25827 Eigenvalues --- 0.26055 0.26407 0.27125 0.27685 0.28148 Eigenvalues --- 0.32668 0.43489 0.44713 0.49245 0.50088 Eigenvalues --- 0.52857 0.53347 0.64589 0.70676 0.72989 Eigenvalues --- 0.98942 Eigenvectors required to have negative eigenvalues: R3 D19 D21 R18 R7 1 0.70696 0.28177 0.23754 -0.23219 -0.23190 D5 D6 A29 A28 A14 1 -0.18526 -0.14442 0.13708 0.13148 0.11488 RFO step: Lambda0=4.476104660D-06 Lambda=-1.67227610D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04077537 RMS(Int)= 0.00090030 Iteration 2 RMS(Cart)= 0.00117323 RMS(Int)= 0.00019026 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00019026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59206 -0.00084 0.00000 -0.00826 -0.00826 2.58380 R2 2.04901 -0.00011 0.00000 -0.00055 -0.00055 2.04846 R3 3.91149 -0.00056 0.00000 0.02914 0.02914 3.94063 R4 2.04825 -0.00006 0.00000 -0.00199 -0.00199 2.04626 R5 2.75510 0.00049 0.00000 0.01198 0.01201 2.76711 R6 2.75811 -0.00050 0.00000 -0.01045 -0.01042 2.74769 R7 2.59406 -0.00098 0.00000 0.00099 0.00099 2.59505 R8 2.76285 -0.00060 0.00000 -0.01051 -0.01052 2.75233 R9 2.04569 -0.00004 0.00000 -0.00039 -0.00039 2.04530 R10 2.05066 -0.00015 0.00000 -0.00042 -0.00042 2.05024 R11 2.06107 0.00003 0.00000 -0.00080 -0.00080 2.06027 R12 2.55603 0.00179 0.00000 0.01684 0.01685 2.57288 R13 2.55608 0.00182 0.00000 0.01708 0.01705 2.57313 R14 2.05836 0.00003 0.00000 -0.00032 -0.00032 2.05804 R15 2.73835 -0.00059 0.00000 -0.01015 -0.01018 2.72816 R16 2.06018 0.00002 0.00000 -0.00038 -0.00038 2.05980 R17 2.05543 0.00003 0.00000 -0.00015 -0.00015 2.05528 R18 2.74798 0.00034 0.00000 0.00430 0.00430 2.75228 R19 2.69798 0.00017 0.00000 0.00017 0.00017 2.69815 A1 2.12814 0.00002 0.00000 -0.00076 -0.00080 2.12734 A2 1.67889 -0.00052 0.00000 -0.02217 -0.02215 1.65674 A3 2.16832 -0.00015 0.00000 0.00003 -0.00025 2.16807 A4 1.72802 0.00054 0.00000 0.01691 0.01689 1.74491 A5 1.97594 0.00018 0.00000 0.00475 0.00471 1.98064 A6 1.43756 -0.00032 0.00000 -0.01817 -0.01818 1.41939 A7 2.11114 -0.00016 0.00000 -0.00663 -0.00715 2.10399 A8 2.10271 -0.00007 0.00000 0.00815 0.00767 2.11038 A9 2.06143 0.00022 0.00000 0.00622 0.00532 2.06675 A10 2.12030 0.00032 0.00000 0.00053 0.00052 2.12082 A11 2.05213 0.00003 0.00000 -0.00272 -0.00322 2.04891 A12 2.10411 -0.00038 0.00000 -0.00161 -0.00165 2.10245 A13 2.12844 -0.00025 0.00000 -0.00464 -0.00464 2.12380 A14 2.14694 0.00004 0.00000 -0.00384 -0.00384 2.14310 A15 1.94600 0.00022 0.00000 0.00932 0.00932 1.95532 A16 2.04165 -0.00004 0.00000 0.00437 0.00451 2.04616 A17 2.12404 -0.00004 0.00000 -0.00410 -0.00442 2.11962 A18 2.11744 0.00008 0.00000 -0.00036 -0.00022 2.11722 A19 2.12169 0.00008 0.00000 0.00021 -0.00039 2.12130 A20 2.04184 -0.00011 0.00000 0.00318 0.00316 2.04500 A21 2.11944 0.00004 0.00000 -0.00265 -0.00267 2.11677 A22 2.10882 -0.00014 0.00000 0.00085 0.00041 2.10922 A23 2.12170 0.00012 0.00000 -0.00291 -0.00273 2.11897 A24 2.05267 0.00002 0.00000 0.00207 0.00225 2.05492 A25 2.09788 -0.00016 0.00000 0.00040 -0.00003 2.09785 A26 2.12755 0.00013 0.00000 -0.00233 -0.00221 2.12534 A27 2.05776 0.00002 0.00000 0.00195 0.00207 2.05982 A28 2.24727 0.00002 0.00000 0.00110 0.00110 2.24837 A29 2.13095 -0.00110 0.00000 -0.01531 -0.01531 2.11564 D1 -2.90504 0.00045 0.00000 -0.03421 -0.03416 -2.93920 D2 0.09922 0.00035 0.00000 0.03316 0.03310 0.13233 D3 -1.07825 0.00075 0.00000 -0.02886 -0.02881 -1.10705 D4 1.92602 0.00066 0.00000 0.03850 0.03845 1.96447 D5 0.40466 0.00000 0.00000 -0.06579 -0.06573 0.33893 D6 -2.87426 -0.00010 0.00000 0.00158 0.00153 -2.87273 D7 0.96614 0.00035 0.00000 0.03337 0.03361 0.99976 D8 3.12637 0.00036 0.00000 0.03075 0.03075 -3.12607 D9 -1.19472 0.00046 0.00000 0.03211 0.03187 -1.16285 D10 0.00634 0.00028 0.00000 0.02740 0.02720 0.03355 D11 3.02497 0.00005 0.00000 -0.00780 -0.00801 3.01697 D12 -3.00108 0.00039 0.00000 -0.03860 -0.03862 -3.03970 D13 0.01754 0.00016 0.00000 -0.07380 -0.07382 -0.05628 D14 0.11711 0.00000 0.00000 -0.02867 -0.02895 0.08817 D15 -3.03578 -0.00008 0.00000 -0.03752 -0.03785 -3.07362 D16 3.12522 -0.00012 0.00000 0.03581 0.03594 -3.12203 D17 -0.02767 -0.00020 0.00000 0.02696 0.02704 -0.00063 D18 3.04386 0.00001 0.00000 -0.02158 -0.02162 3.02224 D19 -0.49990 0.00005 0.00000 -0.01694 -0.01698 -0.51688 D20 0.02886 0.00021 0.00000 0.01472 0.01476 0.04361 D21 2.76828 0.00026 0.00000 0.01936 0.01940 2.78768 D22 0.00589 -0.00006 0.00000 0.05762 0.05746 0.06335 D23 3.12547 0.00006 0.00000 0.09530 0.09524 -3.06247 D24 3.02572 -0.00023 0.00000 0.02292 0.02280 3.04852 D25 -0.13789 -0.00012 0.00000 0.06060 0.06059 -0.07730 D26 0.01383 0.00012 0.00000 0.03953 0.03947 0.05331 D27 -3.12935 0.00012 0.00000 0.06117 0.06113 -3.06822 D28 -3.13954 0.00004 0.00000 0.03032 0.03024 -3.10930 D29 0.00046 0.00004 0.00000 0.05196 0.05190 0.05235 D30 -0.02058 -0.00002 0.00000 0.00807 0.00801 -0.01257 D31 3.12097 0.00003 0.00000 0.02156 0.02151 -3.14071 D32 -3.13918 -0.00013 0.00000 -0.03136 -0.03140 3.11261 D33 0.00237 -0.00008 0.00000 -0.01787 -0.01791 -0.01553 D34 0.01083 -0.00002 0.00000 -0.05851 -0.05849 -0.04766 D35 -3.12923 -0.00002 0.00000 -0.07930 -0.07934 3.07461 D36 -3.13073 -0.00007 0.00000 -0.07148 -0.07150 3.08096 D37 0.01240 -0.00006 0.00000 -0.09227 -0.09235 -0.07995 D38 1.83486 0.00027 0.00000 -0.01668 -0.01668 1.81818 Item Value Threshold Converged? Maximum Force 0.001819 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.196985 0.001800 NO RMS Displacement 0.040601 0.001200 NO Predicted change in Energy=-8.797779D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134142 1.330045 0.530703 2 6 0 0.875780 0.482380 0.168776 3 6 0 0.672024 -0.967582 0.184419 4 6 0 -0.539741 -1.518560 0.521822 5 1 0 2.282160 2.078994 -0.307382 6 1 0 -0.076091 2.398061 0.354566 7 6 0 2.143871 0.997648 -0.321740 8 6 0 1.734514 -1.799554 -0.363529 9 6 0 2.904793 -1.261299 -0.804887 10 6 0 3.127935 0.164283 -0.758578 11 1 0 1.548129 -2.871072 -0.419857 12 1 0 3.698195 -1.885916 -1.215336 13 1 0 4.102405 0.539062 -1.063280 14 16 0 -1.810165 -0.610813 -1.213396 15 8 0 -1.401491 0.774969 -1.029474 16 8 0 -3.063967 -1.222220 -0.908809 17 1 0 -0.726623 -2.580666 0.429978 18 1 0 -1.231440 -1.041469 1.208139 19 1 0 -0.995629 1.035623 1.116951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367286 0.000000 3 C 2.459453 1.464291 0.000000 4 C 2.877350 2.476308 1.373242 0.000000 5 H 2.664926 2.180324 3.480809 4.646838 0.000000 6 H 1.083998 2.147187 3.451982 3.947514 2.470087 7 C 2.454891 1.454016 2.506922 3.774212 1.090247 8 C 3.753121 2.495595 1.456471 2.456632 3.917423 9 C 4.211175 2.846986 2.459726 3.700156 3.434056 10 C 3.696268 2.456293 2.863889 4.233584 2.141269 11 H 4.624175 3.470473 2.180822 2.659934 5.005458 12 H 5.298855 3.935812 3.458375 4.594864 4.306976 13 H 4.595081 3.454314 3.948954 5.319387 2.501213 14 S 3.101269 3.212440 2.870965 2.334302 4.980266 15 O 2.085291 2.589860 2.968078 2.899898 3.973813 16 O 4.143686 4.425885 3.900977 2.916546 6.311958 17 H 3.956620 3.466723 2.149082 1.082326 5.595437 18 H 2.699456 2.800494 2.162554 1.084940 4.937558 19 H 1.082835 2.169628 2.768305 2.661928 3.723071 6 7 8 9 10 6 H 0.000000 7 C 2.710494 0.000000 8 C 4.627517 2.827306 0.000000 9 C 4.860135 2.432134 1.361642 0.000000 10 C 4.061359 1.361509 2.440152 1.443683 0.000000 11 H 5.567907 3.915550 1.089066 2.140130 3.438590 12 H 5.921341 3.395494 2.142213 1.090001 2.176497 13 H 4.788110 2.143838 3.400836 2.177691 1.087610 14 S 3.810359 4.360803 3.834075 4.777117 5.019210 15 O 2.511311 3.622163 4.111712 4.768743 4.578431 16 O 4.861065 5.691577 4.863750 5.969793 6.347017 17 H 5.021613 4.648564 2.701293 4.056206 4.879040 18 H 3.727436 4.229805 3.441180 4.605326 4.932136 19 H 1.811910 3.453656 4.205203 4.917582 4.613093 11 12 13 14 15 11 H 0.000000 12 H 2.495216 0.000000 13 H 4.308983 2.463132 0.000000 14 S 4.125121 5.654019 6.025217 0.000000 15 O 4.729219 5.755141 5.509054 1.456445 0.000000 16 O 4.922319 6.801565 7.381251 1.427800 2.601375 17 H 2.445619 4.771662 5.939868 2.784792 3.720985 18 H 3.704568 5.557664 6.008937 2.526702 2.887088 19 H 4.908641 6.000578 5.566861 2.967278 2.199956 16 17 18 19 16 O 0.000000 17 H 3.016770 0.000000 18 H 2.805761 1.797082 0.000000 19 H 3.671455 3.690778 2.092422 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 -0.033019 1.781309 0.825968 2 6 0 0.881752 0.825178 0.481759 3 6 0 0.573897 -0.595915 0.654591 4 6 0 -0.646093 -1.013853 1.126549 5 1 0 2.361538 2.252202 -0.244633 6 1 0 0.089792 2.820082 0.541505 7 6 0 2.143573 1.188858 -0.142505 8 6 0 1.528049 -1.558063 0.120577 9 6 0 2.698001 -1.159125 -0.450501 10 6 0 3.028023 0.242000 -0.560737 11 1 0 1.259809 -2.611710 0.183341 12 1 0 3.410161 -1.881044 -0.850204 13 1 0 4.001575 0.507197 -0.966646 14 16 0 -1.973852 -0.172993 -0.599422 15 8 0 -1.451860 1.186582 -0.581735 16 8 0 -3.242558 -0.650589 -0.151204 17 1 0 -0.916819 -2.061436 1.153156 18 1 0 -1.247114 -0.420748 1.807794 19 1 0 -0.867061 1.613071 1.495745 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0148453 0.6948683 0.5943401 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 337.5557106299 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.005430 0.000915 0.003439 Ang= 0.74 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) = -0.314774330690E-02 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9999 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 -0.002327110 0.002728254 -0.001662855 2 6 0.001726555 -0.005933458 0.005741295 3 6 -0.001580690 0.003379969 -0.003134581 4 6 0.001126749 0.000799041 -0.000513161 5 1 0.000235660 -0.000144914 -0.000014806 6 1 -0.000506010 0.000147719 -0.000064599 7 6 0.006889736 -0.004444111 -0.003386056 8 6 0.006992111 0.002089156 -0.004760191 9 6 -0.006605617 -0.004340953 0.002281891 10 6 -0.004315177 0.005966592 0.003720574 11 1 0.000872919 -0.000080814 0.001179121 12 1 0.000048688 -0.000238781 0.000655282 13 1 -0.000727384 0.000377185 -0.001402462 14 16 0.000274432 0.001882616 -0.000418952 15 8 -0.000838256 -0.001783935 -0.000109469 16 8 -0.000773269 0.000060591 -0.000037173 17 1 -0.000017302 -0.000372447 0.000900182 18 1 -0.000255706 -0.000311499 0.000160435 19 1 -0.000220331 0.000219789 0.000865525 ------------------------------------------------------------------- Cartesian Forces: Max 0.006992111 RMS 0.002711129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007652352 RMS 0.001641496 Search for a saddle point. Step number 30 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 14 15 16 17 18 19 21 22 24 26 27 28 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 --- -0.05734 0.00476 0.00817 0.01116 0.01521 Eigenvalues --- 0.01800 0.01864 0.01979 0.02354 0.02758 Eigenvalues --- 0.02922 0.03105 0.03299 0.03489 0.04277 Eigenvalues --- 0.06933 0.07291 0.08224 0.09410 0.10163 Eigenvalues --- 0.10912 0.10968 0.11137 0.11376 0.12511 Eigenvalues --- 0.13626 0.14524 0.15401 0.15909 0.16555 Eigenvalues --- 0.23169 0.24066 0.24827 0.25701 0.25824 Eigenvalues --- 0.26298 0.26448 0.27667 0.28134 0.28232 Eigenvalues --- 0.32714 0.43562 0.44798 0.49285 0.50147 Eigenvalues --- 0.52890 0.53365 0.65255 0.70931 0.73211 Eigenvalues --- 0.99224 Eigenvectors required to have negative eigenvalues: R3 D19 D21 R18 D5 1 0.70922 0.27613 0.26497 -0.21811 -0.21435 R7 D6 A28 D3 D1 1 -0.20541 -0.16174 0.13772 -0.13706 -0.11998 RFO step: Lambda0=6.672328363D-05 Lambda=-1.15041534D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03014330 RMS(Int)= 0.00051966 Iteration 2 RMS(Cart)= 0.00068020 RMS(Int)= 0.00013684 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00013684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58380 0.00488 0.00000 0.00690 0.00690 2.59069 R2 2.04846 0.00013 0.00000 -0.00020 -0.00020 2.04825 R3 3.94063 0.00119 0.00000 -0.02174 -0.02174 3.91889 R4 2.04626 0.00058 0.00000 0.00214 0.00214 2.04840 R5 2.76711 -0.00250 0.00000 -0.00954 -0.00951 2.75760 R6 2.74769 0.00212 0.00000 0.00866 0.00870 2.75639 R7 2.59505 -0.00067 0.00000 -0.00294 -0.00294 2.59211 R8 2.75233 0.00196 0.00000 0.00868 0.00868 2.76101 R9 2.04530 0.00029 0.00000 0.00038 0.00038 2.04568 R10 2.05024 0.00013 0.00000 0.00010 0.00010 2.05034 R11 2.06027 -0.00011 0.00000 0.00072 0.00072 2.06099 R12 2.57288 -0.00752 0.00000 -0.01369 -0.01368 2.55920 R13 2.57313 -0.00765 0.00000 -0.01380 -0.01384 2.55930 R14 2.05804 -0.00013 0.00000 0.00029 0.00029 2.05833 R15 2.72816 0.00148 0.00000 0.00810 0.00807 2.73624 R16 2.05980 -0.00007 0.00000 0.00029 0.00029 2.06010 R17 2.05528 -0.00013 0.00000 0.00008 0.00008 2.05536 R18 2.75228 -0.00165 0.00000 -0.00452 -0.00452 2.74776 R19 2.69815 0.00065 0.00000 0.00011 0.00011 2.69826 A1 2.12734 -0.00055 0.00000 0.00176 0.00173 2.12907 A2 1.65674 0.00391 0.00000 0.01975 0.01977 1.67651 A3 2.16807 0.00070 0.00000 -0.00241 -0.00257 2.16550 A4 1.74491 -0.00218 0.00000 -0.01261 -0.01264 1.73228 A5 1.98064 -0.00030 0.00000 -0.00188 -0.00192 1.97872 A6 1.41939 -0.00082 0.00000 0.01037 0.01041 1.42980 A7 2.10399 0.00319 0.00000 0.00708 0.00658 2.11057 A8 2.11038 -0.00159 0.00000 -0.00654 -0.00697 2.10341 A9 2.06675 -0.00164 0.00000 -0.00411 -0.00473 2.06201 A10 2.12082 0.00044 0.00000 0.00129 0.00122 2.12205 A11 2.04891 -0.00014 0.00000 0.00280 0.00250 2.05141 A12 2.10245 -0.00018 0.00000 0.00041 0.00031 2.10276 A13 2.12380 0.00006 0.00000 0.00355 0.00354 2.12734 A14 2.14310 0.00028 0.00000 0.00293 0.00293 2.14603 A15 1.95532 -0.00054 0.00000 -0.00825 -0.00825 1.94707 A16 2.04616 -0.00022 0.00000 -0.00400 -0.00393 2.04223 A17 2.11962 0.00095 0.00000 0.00446 0.00430 2.12392 A18 2.11722 -0.00073 0.00000 -0.00031 -0.00025 2.11698 A19 2.12130 0.00029 0.00000 0.00126 0.00089 2.12219 A20 2.04500 0.00020 0.00000 -0.00258 -0.00262 2.04238 A21 2.11677 -0.00047 0.00000 0.00177 0.00173 2.11850 A22 2.10922 0.00027 0.00000 -0.00021 -0.00047 2.10875 A23 2.11897 -0.00042 0.00000 0.00193 0.00204 2.12101 A24 2.05492 0.00015 0.00000 -0.00160 -0.00150 2.05342 A25 2.09785 0.00032 0.00000 0.00001 -0.00025 2.09760 A26 2.12534 -0.00046 0.00000 0.00165 0.00170 2.12704 A27 2.05982 0.00015 0.00000 -0.00133 -0.00128 2.05854 A28 2.24837 -0.00083 0.00000 -0.00151 -0.00151 2.24686 A29 2.11564 0.00386 0.00000 0.01483 0.01483 2.13047 D1 -2.93920 -0.00025 0.00000 0.03283 0.03285 -2.90635 D2 0.13233 -0.00095 0.00000 -0.02794 -0.02798 0.10435 D3 -1.10705 -0.00041 0.00000 0.03125 0.03131 -1.07574 D4 1.96447 -0.00110 0.00000 -0.02951 -0.02952 1.93495 D5 0.33893 0.00124 0.00000 0.05711 0.05712 0.39605 D6 -2.87273 0.00054 0.00000 -0.00366 -0.00371 -2.87644 D7 0.99976 0.00071 0.00000 -0.02161 -0.02148 0.97828 D8 -3.12607 0.00071 0.00000 -0.01726 -0.01727 3.13985 D9 -1.16285 0.00050 0.00000 -0.01670 -0.01682 -1.17967 D10 0.03355 -0.00091 0.00000 -0.03137 -0.03156 0.00199 D11 3.01697 0.00001 0.00000 0.00073 0.00055 3.01752 D12 -3.03970 -0.00023 0.00000 0.02801 0.02796 -3.01174 D13 -0.05628 0.00069 0.00000 0.06011 0.06008 0.00379 D14 0.08817 0.00003 0.00000 0.02392 0.02368 0.11185 D15 -3.07362 0.00020 0.00000 0.03274 0.03246 -3.04116 D16 -3.12203 -0.00046 0.00000 -0.03513 -0.03503 3.12612 D17 -0.00063 -0.00029 0.00000 -0.02631 -0.02626 -0.02689 D18 3.02224 0.00117 0.00000 0.02587 0.02584 3.04808 D19 -0.51688 0.00042 0.00000 0.01853 0.01851 -0.49837 D20 0.04361 0.00022 0.00000 -0.00743 -0.00740 0.03621 D21 2.78768 -0.00053 0.00000 -0.01476 -0.01474 2.77295 D22 0.06335 -0.00050 0.00000 -0.04367 -0.04379 0.01956 D23 -3.06247 -0.00118 0.00000 -0.07569 -0.07573 -3.13820 D24 3.04852 0.00047 0.00000 -0.01184 -0.01196 3.03656 D25 -0.07730 -0.00021 0.00000 -0.04386 -0.04390 -0.12120 D26 0.05331 -0.00027 0.00000 -0.02655 -0.02659 0.02672 D27 -3.06822 -0.00065 0.00000 -0.04661 -0.04664 -3.11486 D28 -3.10930 -0.00008 0.00000 -0.01741 -0.01748 -3.12678 D29 0.05235 -0.00047 0.00000 -0.03747 -0.03753 0.01483 D30 -0.01257 -0.00005 0.00000 -0.00831 -0.00835 -0.02092 D31 -3.14071 -0.00019 0.00000 -0.01799 -0.01802 3.12446 D32 3.11261 0.00066 0.00000 0.02498 0.02494 3.13755 D33 -0.01553 0.00052 0.00000 0.01530 0.01527 -0.00026 D34 -0.04766 0.00044 0.00000 0.04510 0.04512 -0.00254 D35 3.07461 0.00080 0.00000 0.06445 0.06442 3.13904 D36 3.08096 0.00057 0.00000 0.05446 0.05445 3.13541 D37 -0.07995 0.00093 0.00000 0.07381 0.07376 -0.00619 D38 1.81818 0.00064 0.00000 0.00805 0.00805 1.82623 Item Value Threshold Converged? Maximum Force 0.007652 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.142449 0.001800 NO RMS Displacement 0.030265 0.001200 NO Predicted change in Energy=-5.703849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133540 1.326008 0.540382 2 6 0 0.881194 0.471469 0.194632 3 6 0 0.672504 -0.972690 0.177720 4 6 0 -0.539255 -1.527322 0.502595 5 1 0 2.273673 2.073126 -0.313012 6 1 0 -0.073564 2.392576 0.356937 7 6 0 2.143250 0.990351 -0.320675 8 6 0 1.750024 -1.804731 -0.352717 9 6 0 2.911764 -1.265487 -0.792900 10 6 0 3.117620 0.167665 -0.776560 11 1 0 1.584039 -2.881166 -0.364389 12 1 0 3.721145 -1.888576 -1.173824 13 1 0 4.069266 0.550075 -1.138661 14 16 0 -1.823902 -0.583336 -1.224203 15 8 0 -1.406001 0.792448 -1.007760 16 8 0 -3.083313 -1.190620 -0.934613 17 1 0 -0.725102 -2.589752 0.410065 18 1 0 -1.238651 -1.058334 1.186777 19 1 0 -0.990633 1.040213 1.139293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370936 0.000000 3 C 2.462771 1.459258 0.000000 4 C 2.882277 2.471372 1.371685 0.000000 5 H 2.661041 2.182202 3.475854 4.641229 0.000000 6 H 1.083890 2.151408 3.451630 3.950149 2.461788 7 C 2.457205 1.458617 2.503003 3.769918 1.090628 8 C 3.761245 2.497107 1.461063 2.459536 3.913254 9 C 4.215135 2.848763 2.458072 3.695457 3.432753 10 C 3.694068 2.457054 2.861757 4.228706 2.134926 11 H 4.633465 3.470829 2.183359 2.663256 5.002324 12 H 5.303834 3.937996 3.458285 4.592592 4.304795 13 H 4.591822 3.456537 3.948375 5.314862 2.495102 14 S 3.101077 3.231602 2.889468 2.350162 4.967613 15 O 2.073786 2.603850 2.973425 2.900647 3.957627 16 O 4.148517 4.444666 3.923129 2.941287 6.303628 17 H 3.962336 3.463766 2.149925 1.082525 5.590879 18 H 2.706322 2.796139 2.162879 1.084993 4.938808 19 H 1.083966 2.172462 2.782521 2.683534 3.719112 6 7 8 9 10 6 H 0.000000 7 C 2.709180 0.000000 8 C 4.631033 2.822789 0.000000 9 C 4.859602 2.429489 1.354321 0.000000 10 C 4.052000 1.354268 2.437274 1.447953 0.000000 11 H 5.574972 3.911940 1.089220 2.134688 3.437605 12 H 5.922104 3.392026 2.136952 1.090157 2.179493 13 H 4.774375 2.138336 3.397308 2.180740 1.087650 14 S 3.797333 4.362470 3.876111 4.803945 5.018269 15 O 2.489617 3.620557 4.139434 4.787939 4.572413 16 O 4.854481 5.696536 4.906820 5.997220 6.349921 17 H 5.025029 4.645274 2.706353 4.053098 4.876264 18 H 3.735617 4.231640 3.443738 4.603040 4.933038 19 H 1.811624 3.457631 4.222677 4.927304 4.616230 11 12 13 14 15 11 H 0.000000 12 H 2.491514 0.000000 13 H 4.306885 2.463624 0.000000 14 S 4.199210 5.696818 6.001780 0.000000 15 O 4.780137 5.788186 5.482192 1.454053 0.000000 16 O 4.996727 6.844342 7.364173 1.427856 2.598324 17 H 2.452924 4.771737 5.936584 2.811388 3.730031 18 H 3.700866 5.555297 6.014035 2.526058 2.875655 19 H 4.926175 6.010755 5.570627 2.986027 2.200853 16 17 18 19 16 O 0.000000 17 H 3.053996 0.000000 18 H 2.814352 1.792277 0.000000 19 H 3.695539 3.711998 2.113685 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 -0.042455 1.769306 0.842453 2 6 0 0.885462 0.816948 0.508617 3 6 0 0.584388 -0.604262 0.646281 4 6 0 -0.631077 -1.039548 1.109628 5 1 0 2.333185 2.262700 -0.250265 6 1 0 0.070870 2.807682 0.553057 7 6 0 2.133756 1.195744 -0.143947 8 6 0 1.561727 -1.555614 0.122408 9 6 0 2.717408 -1.142611 -0.450317 10 6 0 3.014915 0.267814 -0.587282 11 1 0 1.327008 -2.614119 0.226698 12 1 0 3.453032 -1.853733 -0.826622 13 1 0 3.957694 0.547072 -1.052219 14 16 0 -1.984304 -0.168742 -0.603186 15 8 0 -1.463810 1.187967 -0.551241 16 8 0 -3.253303 -0.656176 -0.166351 17 1 0 -0.891002 -2.090128 1.133726 18 1 0 -1.243334 -0.461557 1.793936 19 1 0 -0.866437 1.600966 1.526337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122216 0.6908278 0.5915346 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 337.3085511096 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004576 -0.000916 -0.002673 Ang= -0.62 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) = -0.371848806321E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9999 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 0.000213868 -0.000045953 0.000046354 2 6 0.000110718 -0.000080456 0.000307305 3 6 0.000016176 0.000154958 -0.000340021 4 6 -0.000281434 -0.000083802 0.000037790 5 1 0.000023370 0.000000054 0.000085646 6 1 -0.000164085 -0.000004360 -0.000057814 7 6 -0.000076508 0.000009287 -0.000099068 8 6 0.000008132 0.000089591 -0.000153337 9 6 -0.000043667 0.000007931 -0.000057033 10 6 0.000030158 -0.000015744 0.000177102 11 1 0.000056276 -0.000015002 0.000152856 12 1 0.000046221 -0.000000441 0.000096852 13 1 -0.000073175 0.000007771 -0.000196047 14 16 -0.000023159 -0.000170657 0.000361377 15 8 0.000177746 0.000155445 -0.000205081 16 8 -0.000026213 -0.000004046 -0.000046988 17 1 0.000044749 -0.000030173 -0.000046779 18 1 -0.000101720 0.000061916 -0.000086526 19 1 0.000062546 -0.000036320 0.000023412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361377 RMS 0.000124930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000670631 RMS 0.000133605 Search for a saddle point. Step number 31 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 14 15 16 17 18 19 21 22 24 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 --- -0.06377 0.00353 0.00757 0.01115 0.01642 Eigenvalues --- 0.01770 0.01947 0.02158 0.02498 0.02757 Eigenvalues --- 0.02912 0.03097 0.03250 0.03367 0.04356 Eigenvalues --- 0.06805 0.07322 0.08459 0.09391 0.10190 Eigenvalues --- 0.10915 0.10972 0.11143 0.11377 0.12522 Eigenvalues --- 0.13637 0.14506 0.15400 0.15912 0.16559 Eigenvalues --- 0.23255 0.24156 0.24838 0.25684 0.25845 Eigenvalues --- 0.26318 0.26467 0.27667 0.28146 0.28833 Eigenvalues --- 0.32327 0.43638 0.44821 0.49298 0.50216 Eigenvalues --- 0.52898 0.53389 0.65477 0.71177 0.73878 Eigenvalues --- 0.99667 Eigenvectors required to have negative eigenvalues: R3 D19 D21 D5 R18 1 0.72227 0.27498 0.23929 -0.22261 -0.21882 R7 D6 A28 D3 D1 1 -0.20914 -0.14998 0.13178 -0.13025 -0.11907 RFO step: Lambda0=1.965418755D-06 Lambda=-2.18469169D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01207058 RMS(Int)= 0.00006099 Iteration 2 RMS(Cart)= 0.00008838 RMS(Int)= 0.00000936 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59069 -0.00021 0.00000 -0.00179 -0.00179 2.58891 R2 2.04825 0.00000 0.00000 -0.00003 -0.00003 2.04823 R3 3.91889 -0.00016 0.00000 0.00781 0.00781 3.92669 R4 2.04840 -0.00003 0.00000 -0.00032 -0.00032 2.04808 R5 2.75760 -0.00011 0.00000 0.00113 0.00113 2.75873 R6 2.75639 -0.00006 0.00000 -0.00050 -0.00050 2.75589 R7 2.59211 0.00030 0.00000 0.00007 0.00007 2.59218 R8 2.76101 0.00001 0.00000 -0.00066 -0.00066 2.76035 R9 2.04568 0.00003 0.00000 0.00021 0.00021 2.04588 R10 2.05034 0.00004 0.00000 0.00029 0.00029 2.05063 R11 2.06099 0.00000 0.00000 -0.00002 -0.00002 2.06097 R12 2.55920 -0.00004 0.00000 0.00136 0.00136 2.56056 R13 2.55930 -0.00002 0.00000 0.00141 0.00141 2.56070 R14 2.05833 0.00000 0.00000 0.00004 0.00004 2.05836 R15 2.73624 -0.00003 0.00000 -0.00082 -0.00081 2.73542 R16 2.06010 0.00000 0.00000 -0.00002 -0.00002 2.06007 R17 2.05536 0.00000 0.00000 0.00004 0.00004 2.05540 R18 2.74776 0.00013 0.00000 0.00001 0.00001 2.74777 R19 2.69826 0.00002 0.00000 -0.00018 -0.00018 2.69808 A1 2.12907 0.00008 0.00000 0.00088 0.00088 2.12995 A2 1.67651 -0.00038 0.00000 -0.00042 -0.00042 1.67610 A3 2.16550 -0.00002 0.00000 -0.00068 -0.00068 2.16482 A4 1.73228 0.00024 0.00000 -0.00368 -0.00368 1.72860 A5 1.97872 -0.00004 0.00000 0.00001 0.00001 1.97873 A6 1.42980 0.00001 0.00000 0.00254 0.00254 1.43234 A7 2.11057 -0.00012 0.00000 0.00012 0.00013 2.11070 A8 2.10341 0.00002 0.00000 -0.00140 -0.00140 2.10202 A9 2.06201 0.00009 0.00000 0.00035 0.00031 2.06233 A10 2.12205 0.00003 0.00000 0.00025 0.00027 2.12232 A11 2.05141 -0.00008 0.00000 -0.00032 -0.00035 2.05106 A12 2.10276 0.00004 0.00000 0.00024 0.00026 2.10302 A13 2.12734 -0.00009 0.00000 -0.00078 -0.00078 2.12656 A14 2.14603 0.00009 0.00000 0.00080 0.00080 2.14682 A15 1.94707 0.00004 0.00000 0.00076 0.00076 1.94783 A16 2.04223 0.00000 0.00000 0.00013 0.00014 2.04236 A17 2.12392 -0.00002 0.00000 -0.00017 -0.00019 2.12373 A18 2.11698 0.00002 0.00000 0.00002 0.00003 2.11701 A19 2.12219 0.00003 0.00000 0.00029 0.00025 2.12244 A20 2.04238 -0.00002 0.00000 -0.00017 -0.00015 2.04223 A21 2.11850 0.00000 0.00000 -0.00017 -0.00016 2.11834 A22 2.10875 0.00000 0.00000 -0.00001 -0.00004 2.10872 A23 2.12101 0.00001 0.00000 -0.00010 -0.00009 2.12092 A24 2.05342 -0.00001 0.00000 0.00012 0.00013 2.05355 A25 2.09760 -0.00001 0.00000 0.00009 0.00006 2.09767 A26 2.12704 0.00002 0.00000 -0.00014 -0.00013 2.12691 A27 2.05854 0.00000 0.00000 0.00005 0.00006 2.05860 A28 2.24686 0.00003 0.00000 0.00075 0.00075 2.24761 A29 2.13047 -0.00067 0.00000 -0.00151 -0.00151 2.12897 D1 -2.90635 0.00028 0.00000 0.00247 0.00247 -2.90388 D2 0.10435 0.00017 0.00000 -0.00592 -0.00592 0.09843 D3 -1.07574 0.00033 0.00000 -0.00203 -0.00203 -1.07777 D4 1.93495 0.00023 0.00000 -0.01041 -0.01041 1.92454 D5 0.39605 0.00009 0.00000 0.00074 0.00074 0.39679 D6 -2.87644 -0.00002 0.00000 -0.00765 -0.00765 -2.88409 D7 0.97828 0.00015 0.00000 -0.00803 -0.00803 0.97025 D8 3.13985 0.00019 0.00000 -0.00809 -0.00809 3.13176 D9 -1.17967 0.00014 0.00000 -0.00747 -0.00747 -1.18714 D10 0.00199 0.00008 0.00000 0.00643 0.00642 0.00841 D11 3.01752 0.00006 0.00000 0.00805 0.00805 3.02557 D12 -3.01174 0.00019 0.00000 0.01475 0.01475 -2.99699 D13 0.00379 0.00017 0.00000 0.01638 0.01638 0.02017 D14 0.11185 0.00005 0.00000 0.00703 0.00703 0.11888 D15 -3.04116 0.00001 0.00000 0.00514 0.00514 -3.03602 D16 3.12612 -0.00006 0.00000 -0.00114 -0.00114 3.12498 D17 -0.02689 -0.00011 0.00000 -0.00303 -0.00303 -0.02992 D18 3.04808 -0.00003 0.00000 -0.00326 -0.00326 3.04482 D19 -0.49837 0.00010 0.00000 -0.00070 -0.00070 -0.49907 D20 0.03621 0.00000 0.00000 -0.00490 -0.00490 0.03131 D21 2.77295 0.00013 0.00000 -0.00234 -0.00233 2.77061 D22 0.01956 -0.00011 0.00000 -0.01554 -0.01554 0.00403 D23 -3.13820 -0.00013 0.00000 -0.01919 -0.01919 3.12580 D24 3.03656 -0.00013 0.00000 -0.01392 -0.01392 3.02263 D25 -0.12120 -0.00015 0.00000 -0.01758 -0.01758 -0.13878 D26 0.02672 -0.00002 0.00000 -0.01197 -0.01197 0.01475 D27 -3.11486 -0.00005 0.00000 -0.01451 -0.01451 -3.12936 D28 -3.12678 -0.00007 0.00000 -0.01394 -0.01394 -3.14072 D29 0.01483 -0.00010 0.00000 -0.01648 -0.01648 -0.00165 D30 -0.02092 -0.00002 0.00000 0.00089 0.00090 -0.02002 D31 3.12446 -0.00001 0.00000 -0.00410 -0.00410 3.12036 D32 3.13755 0.00000 0.00000 0.00471 0.00471 -3.14093 D33 -0.00026 0.00001 0.00000 -0.00029 -0.00028 -0.00055 D34 -0.00254 0.00009 0.00000 0.01331 0.01331 0.01077 D35 3.13904 0.00012 0.00000 0.01575 0.01575 -3.12839 D36 3.13541 0.00008 0.00000 0.01812 0.01812 -3.12965 D37 -0.00619 0.00011 0.00000 0.02056 0.02056 0.01437 D38 1.82623 0.00011 0.00000 0.00915 0.00915 1.83539 Item Value Threshold Converged? Maximum Force 0.000671 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.059633 0.001800 NO RMS Displacement 0.012079 0.001200 NO Predicted change in Energy=-9.989508D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129910 1.325168 0.550212 2 6 0 0.882515 0.470621 0.201474 3 6 0 0.671796 -0.973802 0.181079 4 6 0 -0.542342 -1.527598 0.498563 5 1 0 2.271225 2.072897 -0.313818 6 1 0 -0.070393 2.391914 0.367743 7 6 0 2.140011 0.990242 -0.323400 8 6 0 1.751793 -1.806028 -0.343027 9 6 0 2.911014 -1.265994 -0.791103 10 6 0 3.111093 0.167632 -0.788483 11 1 0 1.591900 -2.883465 -0.340378 12 1 0 3.723717 -1.889712 -1.163804 13 1 0 4.054512 0.551385 -1.170217 14 16 0 -1.816214 -0.577518 -1.229864 15 8 0 -1.405042 0.798732 -1.003699 16 8 0 -3.074820 -1.191871 -0.952410 17 1 0 -0.729073 -2.589454 0.400115 18 1 0 -1.245207 -1.059869 1.180290 19 1 0 -0.986059 1.038636 1.149815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369990 0.000000 3 C 2.462571 1.459855 0.000000 4 C 2.882887 2.472116 1.371720 0.000000 5 H 2.659153 2.182048 3.476417 4.641087 0.000000 6 H 1.083875 2.151057 3.451628 3.949990 2.459568 7 C 2.455181 1.458354 2.503523 3.769636 1.090619 8 C 3.760727 2.497050 1.460712 2.459441 3.913659 9 C 4.214316 2.848833 2.458579 3.695584 3.432977 10 C 3.692708 2.457311 2.862358 4.228224 2.135585 11 H 4.633612 3.470839 2.182961 2.664054 5.002770 12 H 5.303182 3.937967 3.458586 4.592803 4.305169 13 H 4.589990 3.456823 3.949046 5.313950 2.495703 14 S 3.103628 3.229623 2.887559 2.347949 4.956915 15 O 2.077916 2.606341 2.976380 2.900492 3.951502 16 O 4.155220 4.444753 3.920393 2.937938 6.296563 17 H 3.963053 3.464208 2.149591 1.082635 5.590082 18 H 2.707266 2.797800 2.163500 1.085146 4.940838 19 H 1.083797 2.171073 2.781517 2.684505 3.717770 6 7 8 9 10 6 H 0.000000 7 C 2.707074 0.000000 8 C 4.631229 2.823159 0.000000 9 C 4.859219 2.429773 1.355065 0.000000 10 C 4.050450 1.354987 2.437512 1.447523 0.000000 11 H 5.576224 3.912329 1.089239 2.135281 3.437722 12 H 5.922265 3.392423 2.137560 1.090145 2.179182 13 H 4.771553 2.138927 3.397670 2.180409 1.087671 14 S 3.797074 4.351008 3.876389 4.797207 5.002841 15 O 2.490054 3.614815 4.145705 4.789220 4.565093 16 O 4.859311 5.687859 4.903542 5.988465 6.335664 17 H 5.024832 4.644281 2.705682 4.052256 4.874543 18 H 3.735670 4.233644 3.443727 4.604677 4.935603 19 H 1.811475 3.456156 4.220962 4.926018 4.615441 11 12 13 14 15 11 H 0.000000 12 H 2.492031 0.000000 13 H 4.307120 2.463416 0.000000 14 S 4.209966 5.693597 5.978579 0.000000 15 O 4.793770 5.792886 5.467690 1.454056 0.000000 16 O 5.001434 6.837526 7.342599 1.427760 2.598710 17 H 2.453913 4.771040 5.934097 2.808308 3.729268 18 H 3.699609 5.556404 6.017313 2.523402 2.872239 19 H 4.924369 6.009162 5.570217 2.993991 2.206971 16 17 18 19 16 O 0.000000 17 H 3.047145 0.000000 18 H 2.813062 1.792958 0.000000 19 H 3.709101 3.713641 2.114665 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 -0.039780 1.768763 0.852509 2 6 0 0.885834 0.816814 0.515014 3 6 0 0.583806 -0.604989 0.650779 4 6 0 -0.633478 -1.040637 1.109087 5 1 0 2.326870 2.263416 -0.254460 6 1 0 0.071886 2.807344 0.563258 7 6 0 2.127533 1.196367 -0.149003 8 6 0 1.564033 -1.555667 0.132082 9 6 0 2.715385 -1.141869 -0.450466 10 6 0 3.004730 0.268318 -0.602040 11 1 0 1.337471 -2.614394 0.251280 12 1 0 3.454903 -1.852740 -0.819506 13 1 0 3.936878 0.548137 -1.087663 14 16 0 -1.979147 -0.166861 -0.605133 15 8 0 -1.465547 1.192128 -0.544780 16 8 0 -3.247672 -0.663229 -0.177393 17 1 0 -0.893838 -2.091322 1.128403 18 1 0 -1.248839 -0.463934 1.791939 19 1 0 -0.861593 1.599465 1.538496 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0040081 0.6923759 0.5929624 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 337.3330806236 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000375 -0.000039 -0.000258 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) = -0.371715477922E-02 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9999 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 -0.000312516 0.000382327 0.000407980 2 6 0.000162819 -0.000621898 -0.000230293 3 6 0.000075339 0.000369841 -0.000016830 4 6 -0.000021019 -0.000028954 0.000073645 5 1 -0.000048077 -0.000010015 -0.000175712 6 1 -0.000146163 0.000027890 -0.000011770 7 6 0.000927442 -0.000574380 -0.000231200 8 6 0.000869177 0.000265267 -0.000339551 9 6 -0.000770836 -0.000498913 0.000294207 10 6 -0.000578008 0.000708849 0.000253005 11 1 0.000027012 0.000015409 -0.000019697 12 1 -0.000061560 -0.000013343 -0.000078004 13 1 0.000033433 0.000012169 0.000152754 14 16 -0.000132268 0.000161752 0.000160458 15 8 0.000182749 -0.000131503 -0.000136321 16 8 -0.000118996 -0.000007835 -0.000040405 17 1 0.000040832 -0.000035377 0.000078434 18 1 -0.000013352 0.000026599 -0.000093624 19 1 -0.000116006 -0.000047886 -0.000047076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927442 RMS 0.000305611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908852 RMS 0.000198378 Search for a saddle point. Step number 32 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 14 15 16 17 18 19 21 22 24 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 --- -0.05468 0.00504 0.00777 0.01108 0.01127 Eigenvalues --- 0.01752 0.01922 0.02213 0.02429 0.02695 Eigenvalues --- 0.02929 0.02989 0.03112 0.03414 0.04247 Eigenvalues --- 0.06591 0.07339 0.08220 0.09362 0.10219 Eigenvalues --- 0.10911 0.10964 0.11149 0.11342 0.12529 Eigenvalues --- 0.13616 0.14468 0.15386 0.15903 0.16552 Eigenvalues --- 0.23368 0.24253 0.24864 0.25636 0.25886 Eigenvalues --- 0.26334 0.26484 0.27617 0.28144 0.29117 Eigenvalues --- 0.32559 0.43824 0.45192 0.49377 0.50505 Eigenvalues --- 0.52944 0.53428 0.65907 0.71707 0.74234 Eigenvalues --- 1.00010 Eigenvectors required to have negative eigenvalues: R3 D19 D21 D5 R18 1 0.71076 0.31540 0.25297 -0.22857 -0.20458 R7 D6 A28 D3 A14 1 -0.17926 -0.16927 0.12750 -0.11883 0.09965 RFO step: Lambda0=1.333261430D-06 Lambda=-2.12740113D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00613831 RMS(Int)= 0.00002002 Iteration 2 RMS(Cart)= 0.00003755 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58891 0.00080 0.00000 0.00235 0.00235 2.59126 R2 2.04823 0.00002 0.00000 -0.00044 -0.00044 2.04779 R3 3.92669 0.00005 0.00000 -0.00439 -0.00439 3.92231 R4 2.04808 0.00008 0.00000 0.00027 0.00027 2.04835 R5 2.75873 -0.00027 0.00000 -0.00185 -0.00185 2.75688 R6 2.75589 0.00027 0.00000 0.00086 0.00086 2.75675 R7 2.59218 0.00002 0.00000 0.00238 0.00238 2.59455 R8 2.76035 0.00016 0.00000 0.00073 0.00073 2.76108 R9 2.04588 0.00002 0.00000 -0.00004 -0.00004 2.04584 R10 2.05063 -0.00004 0.00000 0.00024 0.00024 2.05087 R11 2.06097 -0.00002 0.00000 0.00004 0.00004 2.06101 R12 2.56056 -0.00089 0.00000 -0.00237 -0.00237 2.55818 R13 2.56070 -0.00091 0.00000 -0.00229 -0.00229 2.55841 R14 2.05836 -0.00002 0.00000 0.00006 0.00006 2.05842 R15 2.73542 0.00015 0.00000 0.00123 0.00123 2.73665 R16 2.06007 -0.00001 0.00000 0.00007 0.00007 2.06015 R17 2.05540 -0.00002 0.00000 0.00001 0.00001 2.05541 R18 2.74777 -0.00009 0.00000 0.00129 0.00129 2.74906 R19 2.69808 0.00010 0.00000 0.00060 0.00060 2.69868 A1 2.12995 -0.00009 0.00000 0.00004 0.00004 2.12999 A2 1.67610 0.00039 0.00000 -0.00261 -0.00262 1.67348 A3 2.16482 0.00015 0.00000 -0.00264 -0.00264 2.16218 A4 1.72860 -0.00022 0.00000 0.00004 0.00004 1.72863 A5 1.97873 -0.00005 0.00000 0.00332 0.00331 1.98205 A6 1.43234 -0.00020 0.00000 -0.00218 -0.00218 1.43016 A7 2.11070 0.00026 0.00000 -0.00157 -0.00157 2.10913 A8 2.10202 -0.00003 0.00000 0.00172 0.00172 2.10374 A9 2.06233 -0.00022 0.00000 -0.00001 -0.00001 2.06231 A10 2.12232 0.00004 0.00000 -0.00025 -0.00025 2.12207 A11 2.05106 0.00000 0.00000 0.00011 0.00010 2.05116 A12 2.10302 -0.00003 0.00000 0.00007 0.00007 2.10309 A13 2.12656 -0.00002 0.00000 -0.00069 -0.00069 2.12587 A14 2.14682 0.00001 0.00000 -0.00240 -0.00241 2.14441 A15 1.94783 0.00001 0.00000 0.00092 0.00092 1.94875 A16 2.04236 -0.00003 0.00000 -0.00019 -0.00018 2.04218 A17 2.12373 0.00011 0.00000 -0.00009 -0.00010 2.12363 A18 2.11701 -0.00008 0.00000 0.00030 0.00030 2.11731 A19 2.12244 0.00004 0.00000 -0.00021 -0.00021 2.12223 A20 2.04223 0.00001 0.00000 0.00013 0.00013 2.04235 A21 2.11834 -0.00005 0.00000 0.00013 0.00013 2.11848 A22 2.10872 0.00003 0.00000 0.00019 0.00018 2.10890 A23 2.12092 -0.00005 0.00000 0.00005 0.00005 2.12097 A24 2.05355 0.00001 0.00000 -0.00024 -0.00023 2.05332 A25 2.09767 0.00003 0.00000 -0.00006 -0.00007 2.09760 A26 2.12691 -0.00005 0.00000 0.00022 0.00022 2.12713 A27 2.05860 0.00001 0.00000 -0.00016 -0.00016 2.05845 A28 2.24761 -0.00005 0.00000 -0.00168 -0.00168 2.24593 A29 2.12897 0.00038 0.00000 -0.00108 -0.00108 2.12789 D1 -2.90388 -0.00003 0.00000 0.00034 0.00034 -2.90354 D2 0.09843 0.00002 0.00000 0.00152 0.00152 0.09995 D3 -1.07777 -0.00007 0.00000 -0.00137 -0.00137 -1.07914 D4 1.92454 -0.00001 0.00000 -0.00019 -0.00019 1.92435 D5 0.39679 -0.00004 0.00000 -0.00585 -0.00585 0.39094 D6 -2.88409 0.00002 0.00000 -0.00467 -0.00467 -2.88875 D7 0.97025 0.00031 0.00000 0.01149 0.01149 0.98174 D8 3.13176 0.00026 0.00000 0.01085 0.01085 -3.14058 D9 -1.18714 0.00020 0.00000 0.01397 0.01397 -1.17317 D10 0.00841 0.00002 0.00000 -0.00033 -0.00033 0.00808 D11 3.02557 0.00004 0.00000 -0.00102 -0.00102 3.02455 D12 -2.99699 -0.00005 0.00000 -0.00163 -0.00163 -2.99861 D13 0.02017 -0.00004 0.00000 -0.00231 -0.00231 0.01786 D14 0.11888 -0.00012 0.00000 -0.00730 -0.00730 0.11158 D15 -3.03602 -0.00009 0.00000 -0.00576 -0.00576 -3.04179 D16 3.12498 -0.00003 0.00000 -0.00628 -0.00628 3.11870 D17 -0.02992 0.00001 0.00000 -0.00474 -0.00474 -0.03466 D18 3.04482 0.00009 0.00000 0.00370 0.00370 3.04851 D19 -0.49907 0.00009 0.00000 -0.00284 -0.00284 -0.50191 D20 0.03131 0.00007 0.00000 0.00440 0.00440 0.03571 D21 2.77061 0.00007 0.00000 -0.00214 -0.00214 2.76848 D22 0.00403 0.00002 0.00000 0.00481 0.00481 0.00884 D23 3.12580 0.00002 0.00000 0.00773 0.00773 3.13353 D24 3.02263 0.00004 0.00000 0.00412 0.00411 3.02675 D25 -0.13878 0.00004 0.00000 0.00703 0.00703 -0.13175 D26 0.01475 0.00004 0.00000 0.00930 0.00930 0.02405 D27 -3.12936 0.00005 0.00000 0.00928 0.00928 -3.12008 D28 -3.14072 0.00008 0.00000 0.01090 0.01090 -3.12982 D29 -0.00165 0.00009 0.00000 0.01088 0.01088 0.00923 D30 -0.02002 0.00002 0.00000 -0.00048 -0.00048 -0.02050 D31 3.12036 0.00003 0.00000 0.00163 0.00163 3.12199 D32 -3.14093 0.00002 0.00000 -0.00353 -0.00353 3.13873 D33 -0.00055 0.00002 0.00000 -0.00141 -0.00141 -0.00196 D34 0.01077 -0.00005 0.00000 -0.00674 -0.00674 0.00403 D35 -3.12839 -0.00006 0.00000 -0.00673 -0.00673 -3.13512 D36 -3.12965 -0.00005 0.00000 -0.00878 -0.00878 -3.13843 D37 0.01437 -0.00007 0.00000 -0.00876 -0.00876 0.00560 D38 1.83539 0.00015 0.00000 -0.00962 -0.00962 1.82577 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.027322 0.001800 NO RMS Displacement 0.006134 0.001200 NO Predicted change in Energy=-9.988556D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131883 1.324530 0.548579 2 6 0 0.882711 0.470836 0.199162 3 6 0 0.672097 -0.972617 0.178914 4 6 0 -0.543149 -1.526577 0.497314 5 1 0 2.269854 2.073436 -0.320615 6 1 0 -0.074130 2.391167 0.366281 7 6 0 2.141229 0.990414 -0.324566 8 6 0 1.751693 -1.805161 -0.346592 9 6 0 2.911482 -1.265869 -0.790412 10 6 0 3.114002 0.168053 -0.782854 11 1 0 1.588819 -2.882175 -0.350720 12 1 0 3.723249 -1.889432 -1.165516 13 1 0 4.061310 0.550923 -1.155759 14 16 0 -1.817540 -0.580510 -1.225304 15 8 0 -1.400044 0.795856 -1.007175 16 8 0 -3.078574 -1.186688 -0.939389 17 1 0 -0.728441 -2.588951 0.402008 18 1 0 -1.242899 -1.057816 1.181732 19 1 0 -0.989271 1.032497 1.143999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371235 0.000000 3 C 2.461690 1.458878 0.000000 4 C 2.881072 2.472171 1.372979 0.000000 5 H 2.661710 2.182353 3.475744 4.641346 0.000000 6 H 1.083643 2.152010 3.450652 3.947894 2.463136 7 C 2.457855 1.458808 2.503065 3.770492 1.090641 8 C 3.760871 2.496625 1.461101 2.460912 3.913142 9 C 4.214870 2.848036 2.457730 3.696035 3.432689 10 C 3.694039 2.456561 2.861648 4.229108 2.134651 11 H 4.633133 3.470395 2.183416 2.664976 5.002280 12 H 5.303745 3.937240 3.457972 4.593345 4.304711 13 H 4.591961 3.456258 3.948328 5.315045 2.494960 14 S 3.101173 3.228899 2.885111 2.342334 4.956681 15 O 2.075596 2.602279 2.971206 2.896800 3.946103 16 O 4.147680 4.442461 3.919688 2.933942 6.294201 17 H 3.961400 3.463993 2.150305 1.082614 5.590153 18 H 2.703851 2.796505 2.163356 1.085272 4.939759 19 H 1.083939 2.170829 2.777051 2.676955 3.721633 6 7 8 9 10 6 H 0.000000 7 C 2.710571 0.000000 8 C 4.631521 2.822669 0.000000 9 C 4.860630 2.429221 1.353854 0.000000 10 C 4.053015 1.353733 2.437167 1.448172 0.000000 11 H 5.575628 3.911878 1.089268 2.134294 3.437559 12 H 5.923682 3.391680 2.136532 1.090183 2.179645 13 H 4.775455 2.137931 3.397089 2.180898 1.087677 14 S 3.795192 4.353273 3.874445 4.798176 5.007616 15 O 2.487860 3.611706 4.139457 4.784030 4.563011 16 O 4.851031 5.688947 4.905649 5.992431 6.340964 17 H 5.023044 4.644864 2.706620 4.052338 4.875380 18 H 3.731818 4.232789 3.444108 4.603424 4.934059 19 H 1.813371 3.458104 4.217469 4.923444 4.614854 11 12 13 14 15 11 H 0.000000 12 H 2.491028 0.000000 13 H 4.306677 2.463679 0.000000 14 S 4.203075 5.693610 5.987141 0.000000 15 O 4.784574 5.786534 5.468863 1.454739 0.000000 16 O 5.000577 6.841767 7.351466 1.428078 2.598564 17 H 2.454032 4.771163 5.935247 2.805016 3.727433 18 H 3.700720 5.555518 6.015525 2.520288 2.872648 19 H 4.919898 6.006611 5.570384 2.983524 2.202790 16 17 18 19 16 O 0.000000 17 H 3.047755 0.000000 18 H 2.808106 1.793603 0.000000 19 H 3.691947 3.705869 2.105981 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 -0.043033 1.767429 0.851308 2 6 0 0.885132 0.816329 0.513364 3 6 0 0.582993 -0.604595 0.647567 4 6 0 -0.635986 -1.040541 1.104856 5 1 0 2.325428 2.263494 -0.257301 6 1 0 0.067354 2.806275 0.563389 7 6 0 2.128866 1.196338 -0.147573 8 6 0 1.563330 -1.555324 0.128079 9 6 0 2.716357 -1.141510 -0.448295 10 6 0 3.008845 0.269356 -0.593593 11 1 0 1.333058 -2.614125 0.239527 12 1 0 3.455217 -1.852125 -0.819255 13 1 0 3.946182 0.549171 -1.069140 14 16 0 -1.979567 -0.168648 -0.604273 15 8 0 -1.460284 1.189190 -0.550524 16 8 0 -3.249945 -0.656217 -0.170892 17 1 0 -0.894801 -2.091551 1.125999 18 1 0 -1.248861 -0.463313 1.789698 19 1 0 -0.867700 1.591856 1.532499 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0102050 0.6922670 0.5928480 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 337.4008993528 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 0.000251 0.000114 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372250040328E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9999 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 0.000033608 -0.000451489 -0.000647635 2 6 -0.000091194 0.000111093 -0.000095038 3 6 -0.000234393 -0.000320738 0.000002473 4 6 0.000594645 0.000350333 -0.000186651 5 1 -0.000011918 0.000016125 0.000057970 6 1 -0.000136969 0.000056884 0.000111988 7 6 -0.000564223 0.000301996 0.000506383 8 6 -0.000707987 -0.000114813 0.000105467 9 6 0.000591487 0.000369830 -0.000095122 10 6 0.000405892 -0.000523791 -0.000242629 11 1 0.000004661 -0.000010927 0.000104359 12 1 0.000023192 0.000018313 -0.000028290 13 1 -0.000000699 -0.000018628 -0.000065834 14 16 -0.000021120 -0.000014305 0.000111467 15 8 0.000246435 0.000028118 0.000082142 16 8 -0.000133172 0.000011489 -0.000028954 17 1 -0.000007242 0.000012729 0.000023015 18 1 -0.000046260 -0.000099103 -0.000004277 19 1 0.000055257 0.000276884 0.000289168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707987 RMS 0.000259556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627987 RMS 0.000161199 Search for a saddle point. Step number 33 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 14 15 16 17 18 19 21 22 24 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 --- -0.06054 0.00129 0.00669 0.00945 0.01120 Eigenvalues --- 0.01730 0.02028 0.02239 0.02477 0.02646 Eigenvalues --- 0.02863 0.02974 0.03129 0.03355 0.04704 Eigenvalues --- 0.06568 0.07417 0.08630 0.09342 0.10199 Eigenvalues --- 0.10884 0.10934 0.11152 0.11219 0.12558 Eigenvalues --- 0.13637 0.14446 0.15390 0.15907 0.16555 Eigenvalues --- 0.23450 0.24486 0.24950 0.25611 0.25980 Eigenvalues --- 0.26340 0.26542 0.27607 0.28146 0.29451 Eigenvalues --- 0.32528 0.43803 0.45575 0.49545 0.50750 Eigenvalues --- 0.52983 0.53512 0.65993 0.71911 0.74685 Eigenvalues --- 1.00334 Eigenvectors required to have negative eigenvalues: R3 D19 D5 D21 R18 1 0.72617 0.28059 -0.23957 0.22129 -0.20936 R7 D6 D3 A28 R1 1 -0.19559 -0.16877 -0.13318 0.12482 -0.10577 RFO step: Lambda0=6.430215847D-08 Lambda=-2.20568048D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01470978 RMS(Int)= 0.00010476 Iteration 2 RMS(Cart)= 0.00019504 RMS(Int)= 0.00001564 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59126 -0.00011 0.00000 -0.00114 -0.00114 2.59012 R2 2.04779 0.00003 0.00000 -0.00005 -0.00005 2.04774 R3 3.92231 -0.00019 0.00000 -0.00486 -0.00486 3.91745 R4 2.04835 0.00004 0.00000 0.00175 0.00175 2.05010 R5 2.75688 0.00000 0.00000 -0.00058 -0.00059 2.75629 R6 2.75675 -0.00019 0.00000 -0.00261 -0.00262 2.75413 R7 2.59455 -0.00062 0.00000 -0.00393 -0.00393 2.59062 R8 2.76108 -0.00016 0.00000 -0.00249 -0.00249 2.75859 R9 2.04584 -0.00001 0.00000 0.00048 0.00048 2.04633 R10 2.05087 -0.00002 0.00000 0.00077 0.00077 2.05164 R11 2.06101 0.00001 0.00000 0.00010 0.00010 2.06111 R12 2.55818 0.00063 0.00000 0.00351 0.00351 2.56170 R13 2.55841 0.00059 0.00000 0.00356 0.00356 2.56197 R14 2.05842 0.00001 0.00000 -0.00027 -0.00027 2.05815 R15 2.73665 -0.00023 0.00000 -0.00281 -0.00280 2.73385 R16 2.06015 0.00002 0.00000 0.00000 0.00000 2.06015 R17 2.05541 0.00002 0.00000 -0.00006 -0.00006 2.05535 R18 2.74906 0.00003 0.00000 -0.00084 -0.00084 2.74821 R19 2.69868 0.00011 0.00000 0.00114 0.00114 2.69982 A1 2.12999 -0.00009 0.00000 0.00600 0.00601 2.13600 A2 1.67348 0.00024 0.00000 -0.01033 -0.01032 1.66316 A3 2.16218 0.00027 0.00000 0.00245 0.00245 2.16463 A4 1.72863 -0.00004 0.00000 0.01053 0.01054 1.73917 A5 1.98205 -0.00021 0.00000 -0.00957 -0.00961 1.97244 A6 1.43016 0.00002 0.00000 0.00801 0.00802 1.43818 A7 2.10913 0.00037 0.00000 0.00194 0.00194 2.11107 A8 2.10374 -0.00034 0.00000 -0.00061 -0.00061 2.10313 A9 2.06231 -0.00003 0.00000 -0.00073 -0.00076 2.06156 A10 2.12207 0.00002 0.00000 -0.00203 -0.00202 2.12005 A11 2.05116 0.00011 0.00000 0.00140 0.00139 2.05255 A12 2.10309 -0.00013 0.00000 0.00048 0.00049 2.10358 A13 2.12587 -0.00005 0.00000 0.00027 0.00021 2.12608 A14 2.14441 0.00014 0.00000 0.00182 0.00176 2.14617 A15 1.94875 -0.00009 0.00000 -0.00965 -0.00972 1.93903 A16 2.04218 -0.00007 0.00000 0.00080 0.00081 2.04299 A17 2.12363 0.00007 0.00000 0.00035 0.00033 2.12396 A18 2.11731 0.00000 0.00000 -0.00111 -0.00111 2.11620 A19 2.12223 0.00002 0.00000 -0.00052 -0.00053 2.12170 A20 2.04235 -0.00005 0.00000 0.00121 0.00121 2.04356 A21 2.11848 0.00003 0.00000 -0.00071 -0.00071 2.11776 A22 2.10890 -0.00010 0.00000 -0.00056 -0.00057 2.10833 A23 2.12097 0.00008 0.00000 -0.00077 -0.00077 2.12019 A24 2.05332 0.00002 0.00000 0.00133 0.00133 2.05465 A25 2.09760 -0.00006 0.00000 -0.00029 -0.00030 2.09730 A26 2.12713 0.00006 0.00000 -0.00105 -0.00105 2.12609 A27 2.05845 0.00000 0.00000 0.00132 0.00132 2.05977 A28 2.24593 -0.00012 0.00000 -0.00277 -0.00277 2.24316 A29 2.12789 0.00020 0.00000 0.00545 0.00545 2.13334 D1 -2.90354 -0.00005 0.00000 -0.02106 -0.02105 -2.92459 D2 0.09995 0.00000 0.00000 -0.01606 -0.01605 0.08390 D3 -1.07914 0.00005 0.00000 -0.01366 -0.01366 -1.09281 D4 1.92435 0.00009 0.00000 -0.00867 -0.00866 1.91569 D5 0.39094 0.00024 0.00000 -0.01079 -0.01080 0.38014 D6 -2.88875 0.00029 0.00000 -0.00579 -0.00580 -2.89455 D7 0.98174 0.00028 0.00000 0.02811 0.02811 1.00984 D8 -3.14058 0.00024 0.00000 0.03408 0.03403 -3.10654 D9 -1.17317 0.00003 0.00000 0.02434 0.02439 -1.14879 D10 0.00808 0.00003 0.00000 0.01776 0.01777 0.02584 D11 3.02455 0.00001 0.00000 0.01649 0.01650 3.04105 D12 -2.99861 0.00000 0.00000 0.01288 0.01288 -2.98574 D13 0.01786 -0.00001 0.00000 0.01161 0.01161 0.02947 D14 0.11158 -0.00004 0.00000 -0.02259 -0.02258 0.08900 D15 -3.04179 -0.00003 0.00000 -0.01898 -0.01898 -3.06076 D16 3.11870 0.00004 0.00000 -0.01751 -0.01751 3.10119 D17 -0.03466 0.00005 0.00000 -0.01391 -0.01390 -0.04857 D18 3.04851 0.00000 0.00000 0.00883 0.00882 3.05733 D19 -0.50191 -0.00001 0.00000 -0.01637 -0.01636 -0.51827 D20 0.03571 0.00000 0.00000 0.01007 0.01006 0.04578 D21 2.76848 -0.00001 0.00000 -0.01512 -0.01511 2.75336 D22 0.00884 0.00000 0.00000 -0.00382 -0.00382 0.00502 D23 3.13353 -0.00004 0.00000 -0.00582 -0.00582 3.12771 D24 3.02675 -0.00001 0.00000 -0.00526 -0.00526 3.02148 D25 -0.13175 -0.00005 0.00000 -0.00726 -0.00726 -0.13902 D26 0.02405 -0.00006 0.00000 0.00772 0.00773 0.03178 D27 -3.12008 -0.00004 0.00000 0.00244 0.00244 -3.11764 D28 -3.12982 -0.00005 0.00000 0.01150 0.01150 -3.11832 D29 0.00923 -0.00003 0.00000 0.00621 0.00621 0.01544 D30 -0.02050 -0.00001 0.00000 -0.00255 -0.00255 -0.02306 D31 3.12199 0.00001 0.00000 0.00221 0.00221 3.12420 D32 3.13873 0.00003 0.00000 -0.00049 -0.00049 3.13824 D33 -0.00196 0.00005 0.00000 0.00427 0.00427 0.00231 D34 0.00403 0.00004 0.00000 0.00072 0.00072 0.00475 D35 -3.13512 0.00002 0.00000 0.00580 0.00581 -3.12931 D36 -3.13843 0.00002 0.00000 -0.00386 -0.00387 3.14088 D37 0.00560 0.00001 0.00000 0.00122 0.00122 0.00682 D38 1.82577 0.00015 0.00000 -0.01982 -0.01982 1.80594 Item Value Threshold Converged? Maximum Force 0.000628 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.063499 0.001800 NO RMS Displacement 0.014801 0.001200 NO Predicted change in Energy=-1.102387D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131647 1.319685 0.552493 2 6 0 0.880320 0.467598 0.194017 3 6 0 0.674199 -0.976211 0.175456 4 6 0 -0.541196 -1.529667 0.485066 5 1 0 2.253913 2.073322 -0.348763 6 1 0 -0.074800 2.389429 0.389266 7 6 0 2.133984 0.989326 -0.335328 8 6 0 1.757847 -1.807569 -0.339832 9 6 0 2.919446 -1.265762 -0.781602 10 6 0 3.114695 0.167691 -0.783377 11 1 0 1.600267 -2.885234 -0.337491 12 1 0 3.733976 -1.888995 -1.151231 13 1 0 4.059670 0.554117 -1.158437 14 16 0 -1.828794 -0.572957 -1.226778 15 8 0 -1.386198 0.795663 -1.012413 16 8 0 -3.100946 -1.153085 -0.933153 17 1 0 -0.722443 -2.593791 0.399059 18 1 0 -1.242238 -1.068229 1.173776 19 1 0 -0.989536 1.026587 1.148359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370633 0.000000 3 C 2.462252 1.458567 0.000000 4 C 2.879424 2.468702 1.370897 0.000000 5 H 2.659159 2.181677 3.474184 4.635670 0.000000 6 H 1.083618 2.154951 3.454599 3.947914 2.463233 7 C 2.455697 1.457422 2.501041 3.764965 1.090692 8 C 3.761137 2.496284 1.459784 2.458310 3.912476 9 C 4.215865 2.848579 2.457831 3.694609 3.432166 10 C 3.694642 2.457168 2.860750 4.225578 2.135712 11 H 4.633890 3.470203 2.182907 2.664588 5.001465 12 H 5.304841 3.937839 3.457673 4.591697 4.305170 13 H 4.591353 3.456137 3.947479 5.311424 2.494858 14 S 3.102936 3.231210 2.897214 2.345978 4.943906 15 O 2.073024 2.588475 2.965773 2.891994 3.914492 16 O 4.139864 4.443828 3.938530 2.950505 6.278991 17 H 3.960792 3.461646 2.148760 1.082870 5.585685 18 H 2.705834 2.797132 2.162832 1.085682 4.940702 19 H 1.084866 2.172464 2.779525 2.678695 3.722498 6 7 8 9 10 6 H 0.000000 7 C 2.713679 0.000000 8 C 4.637346 2.822077 0.000000 9 C 4.867943 2.429308 1.355738 0.000000 10 C 4.060061 1.355592 2.437092 1.446690 0.000000 11 H 5.581765 3.911147 1.089128 2.135452 3.436954 12 H 5.931679 3.392699 2.137775 1.090185 2.179169 13 H 4.780963 2.138968 3.397949 2.180384 1.087646 14 S 3.803134 4.351899 3.895502 4.819123 5.018291 15 O 2.494906 3.589934 4.136931 4.779259 4.550257 16 O 4.843115 5.687865 4.938446 6.023353 6.356184 17 H 5.025139 4.640822 2.704800 4.052280 4.873147 18 H 3.732797 4.231997 3.440660 4.602405 4.933641 19 H 1.808398 3.458192 4.218444 4.925419 4.616711 11 12 13 14 15 11 H 0.000000 12 H 2.491461 0.000000 13 H 4.307174 2.464735 0.000000 14 S 4.230357 5.716824 5.995747 0.000000 15 O 4.787849 5.782978 5.453178 1.454293 0.000000 16 O 5.045449 6.877883 7.364762 1.428683 2.596972 17 H 2.454063 4.770724 5.933272 2.819775 3.731116 18 H 3.696656 5.553559 6.015102 2.520318 2.876498 19 H 4.921095 6.008352 5.571267 2.983986 2.208982 16 17 18 19 16 O 0.000000 17 H 3.083456 0.000000 18 H 2.810898 1.788214 0.000000 19 H 3.679907 3.706741 2.110157 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 -0.049417 1.754597 0.867269 2 6 0 0.880179 0.811255 0.514291 3 6 0 0.589877 -0.612465 0.641421 4 6 0 -0.627502 -1.057570 1.087773 5 1 0 2.297703 2.272324 -0.270323 6 1 0 0.056366 2.800487 0.604301 7 6 0 2.116554 1.203505 -0.150235 8 6 0 1.579703 -1.553275 0.125582 9 6 0 2.732491 -1.127602 -0.447050 10 6 0 3.009777 0.284782 -0.592648 11 1 0 1.360579 -2.614316 0.236830 12 1 0 3.477985 -1.831598 -0.817363 13 1 0 3.943204 0.575703 -1.069147 14 16 0 -1.987864 -0.169849 -0.604852 15 8 0 -1.451204 1.180606 -0.547989 16 8 0 -3.264528 -0.639171 -0.167819 17 1 0 -0.876329 -2.111190 1.111778 18 1 0 -1.244381 -0.494421 1.781335 19 1 0 -0.873429 1.569759 1.548278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0193117 0.6894863 0.5912738 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 337.3523331916 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003149 -0.000213 -0.001291 Ang= -0.39 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) = -0.366167558019E-02 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9999 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 -0.001204836 -0.000005544 0.000125639 2 6 0.000372567 0.000096939 0.000274074 3 6 0.000589741 0.000775337 -0.001008739 4 6 -0.002016064 -0.001395075 0.001989873 5 1 0.000143378 -0.000030985 0.000306637 6 1 0.000170847 -0.000118762 -0.000671120 7 6 0.001540710 -0.000321538 -0.000366486 8 6 0.001625868 0.000285021 -0.000683254 9 6 -0.001106924 -0.001000068 0.000413258 10 6 -0.000948123 0.001215601 0.000034616 11 1 -0.000020799 0.000003793 -0.000013251 12 1 0.000026733 0.000025824 0.000136353 13 1 -0.000024482 -0.000020060 -0.000024660 14 16 0.000190936 -0.000724902 0.000435647 15 8 -0.000111212 0.000805426 0.000202685 16 8 0.000532514 0.000060539 0.000054083 17 1 -0.000079532 0.000072684 -0.000725303 18 1 -0.000127532 0.000361737 -0.000485731 19 1 0.000446211 -0.000085969 0.000005678 ------------------------------------------------------------------- Cartesian Forces: Max 0.002016064 RMS 0.000697205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003054464 RMS 0.000624439 Search for a saddle point. Step number 34 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 14 15 16 17 18 19 21 22 24 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 --- -0.06353 0.00294 0.00746 0.00922 0.01140 Eigenvalues --- 0.01709 0.01998 0.02177 0.02547 0.02713 Eigenvalues --- 0.02864 0.03052 0.03147 0.03640 0.04631 Eigenvalues --- 0.06562 0.07414 0.08764 0.09359 0.10248 Eigenvalues --- 0.10895 0.10938 0.11156 0.11240 0.12605 Eigenvalues --- 0.13659 0.14426 0.15395 0.15903 0.16560 Eigenvalues --- 0.23442 0.24554 0.24982 0.25600 0.25993 Eigenvalues --- 0.26342 0.26562 0.27584 0.28146 0.29576 Eigenvalues --- 0.32512 0.43851 0.45771 0.49522 0.50861 Eigenvalues --- 0.53006 0.53576 0.66091 0.71989 0.75146 Eigenvalues --- 1.00769 Eigenvectors required to have negative eigenvalues: R3 D19 D21 R18 R7 1 0.71988 0.30637 0.23383 -0.21210 -0.19942 D5 A28 D6 A6 R5 1 -0.18120 0.13381 -0.12878 -0.12696 0.10950 RFO step: Lambda0=3.768365264D-05 Lambda=-1.79714098D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02155851 RMS(Int)= 0.00017085 Iteration 2 RMS(Cart)= 0.00044553 RMS(Int)= 0.00002321 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59012 -0.00002 0.00000 0.00064 0.00064 2.59076 R2 2.04774 -0.00001 0.00000 0.00054 0.00054 2.04828 R3 3.91745 -0.00093 0.00000 -0.00153 -0.00153 3.91591 R4 2.05010 -0.00033 0.00000 -0.00113 -0.00113 2.04897 R5 2.75629 0.00035 0.00000 0.00071 0.00069 2.75698 R6 2.75413 0.00054 0.00000 0.00154 0.00152 2.75565 R7 2.59062 0.00253 0.00000 0.00020 0.00020 2.59081 R8 2.75859 0.00058 0.00000 0.00169 0.00169 2.76029 R9 2.04633 0.00000 0.00000 -0.00017 -0.00017 2.04616 R10 2.05164 -0.00007 0.00000 -0.00078 -0.00078 2.05086 R11 2.06111 -0.00002 0.00000 -0.00005 -0.00005 2.06106 R12 2.56170 -0.00115 0.00000 -0.00150 -0.00150 2.56019 R13 2.56197 -0.00108 0.00000 -0.00165 -0.00163 2.56035 R14 2.05815 0.00000 0.00000 0.00016 0.00016 2.05832 R15 2.73385 0.00068 0.00000 0.00133 0.00135 2.73519 R16 2.06015 -0.00004 0.00000 -0.00003 -0.00003 2.06012 R17 2.05535 -0.00002 0.00000 0.00000 0.00000 2.05536 R18 2.74821 0.00033 0.00000 -0.00027 -0.00027 2.74794 R19 2.69982 -0.00049 0.00000 -0.00107 -0.00107 2.69874 A1 2.13600 0.00017 0.00000 -0.00615 -0.00614 2.12986 A2 1.66316 -0.00154 0.00000 0.01724 0.01725 1.68042 A3 2.16463 -0.00042 0.00000 0.00124 0.00125 2.16588 A4 1.73917 0.00096 0.00000 -0.00803 -0.00799 1.73118 A5 1.97244 0.00033 0.00000 0.00477 0.00474 1.97718 A6 1.43818 0.00017 0.00000 -0.00924 -0.00924 1.42894 A7 2.11107 -0.00128 0.00000 0.00042 0.00046 2.11153 A8 2.10313 0.00093 0.00000 -0.00119 -0.00115 2.10198 A9 2.06156 0.00032 0.00000 0.00029 0.00021 2.06176 A10 2.12005 0.00000 0.00000 0.00229 0.00232 2.12237 A11 2.05255 -0.00049 0.00000 -0.00083 -0.00090 2.05165 A12 2.10358 0.00048 0.00000 -0.00106 -0.00103 2.10255 A13 2.12608 -0.00001 0.00000 0.00096 0.00090 2.12697 A14 2.14617 0.00003 0.00000 0.00055 0.00049 2.14666 A15 1.93903 0.00031 0.00000 0.00629 0.00622 1.94525 A16 2.04299 0.00015 0.00000 -0.00081 -0.00079 2.04220 A17 2.12396 -0.00028 0.00000 0.00052 0.00046 2.12442 A18 2.11620 0.00013 0.00000 0.00026 0.00028 2.11649 A19 2.12170 0.00003 0.00000 0.00071 0.00068 2.12238 A20 2.04356 -0.00003 0.00000 -0.00097 -0.00096 2.04261 A21 2.11776 0.00000 0.00000 0.00025 0.00026 2.11802 A22 2.10833 0.00027 0.00000 0.00012 0.00011 2.10844 A23 2.12019 -0.00012 0.00000 0.00060 0.00060 2.12080 A24 2.05465 -0.00015 0.00000 -0.00070 -0.00070 2.05395 A25 2.09730 0.00014 0.00000 0.00005 0.00002 2.09733 A26 2.12609 -0.00005 0.00000 0.00074 0.00075 2.12684 A27 2.05977 -0.00009 0.00000 -0.00076 -0.00075 2.05902 A28 2.24316 0.00026 0.00000 0.00242 0.00242 2.24558 A29 2.13334 -0.00305 0.00000 0.00028 0.00028 2.13362 D1 -2.92459 0.00092 0.00000 0.02634 0.02636 -2.89824 D2 0.08390 0.00067 0.00000 0.02212 0.02213 0.10603 D3 -1.09281 0.00108 0.00000 0.02671 0.02670 -1.06610 D4 1.91569 0.00083 0.00000 0.02249 0.02247 1.93816 D5 0.38014 0.00025 0.00000 0.02713 0.02714 0.40728 D6 -2.89455 0.00000 0.00000 0.02291 0.02291 -2.87164 D7 1.00984 -0.00052 0.00000 -0.03506 -0.03507 0.97478 D8 -3.10654 -0.00054 0.00000 -0.03866 -0.03869 3.13795 D9 -1.14879 -0.00025 0.00000 -0.03440 -0.03436 -1.18315 D10 0.02584 0.00000 0.00000 -0.03279 -0.03279 -0.00695 D11 3.04105 -0.00010 0.00000 -0.02932 -0.02931 3.01174 D12 -2.98574 0.00019 0.00000 -0.02855 -0.02855 -3.01429 D13 0.02947 0.00009 0.00000 -0.02508 -0.02508 0.00439 D14 0.08900 0.00039 0.00000 0.03394 0.03394 0.12293 D15 -3.06076 0.00032 0.00000 0.02893 0.02894 -3.03182 D16 3.10119 0.00003 0.00000 0.02984 0.02985 3.13104 D17 -0.04857 -0.00004 0.00000 0.02484 0.02485 -0.02372 D18 3.05733 -0.00066 0.00000 -0.00274 -0.00275 3.05458 D19 -0.51827 0.00038 0.00000 0.02119 0.02120 -0.49707 D20 0.04578 -0.00049 0.00000 -0.00633 -0.00634 0.03944 D21 2.75336 0.00055 0.00000 0.01760 0.01761 2.77097 D22 0.00502 -0.00004 0.00000 0.01312 0.01312 0.01814 D23 3.12771 -0.00001 0.00000 0.01236 0.01236 3.14007 D24 3.02148 -0.00017 0.00000 0.01681 0.01681 3.03829 D25 -0.13902 -0.00014 0.00000 0.01605 0.01605 -0.12296 D26 0.03178 -0.00006 0.00000 -0.01110 -0.01110 0.02068 D27 -3.11764 0.00003 0.00000 -0.00669 -0.00669 -3.12433 D28 -3.11832 -0.00014 0.00000 -0.01631 -0.01631 -3.13464 D29 0.01544 -0.00005 0.00000 -0.01190 -0.01190 0.00354 D30 -0.02306 -0.00006 0.00000 0.00080 0.00080 -0.02226 D31 3.12420 -0.00005 0.00000 -0.00422 -0.00422 3.11998 D32 3.13824 -0.00010 0.00000 0.00160 0.00160 3.13984 D33 0.00231 -0.00008 0.00000 -0.00342 -0.00342 -0.00111 D34 0.00475 0.00011 0.00000 -0.00211 -0.00212 0.00263 D35 -3.12931 0.00002 0.00000 -0.00637 -0.00636 -3.13568 D36 3.14088 0.00010 0.00000 0.00272 0.00272 -3.13959 D37 0.00682 0.00001 0.00000 -0.00153 -0.00153 0.00529 D38 1.80594 -0.00044 0.00000 0.02500 0.02500 1.83094 Item Value Threshold Converged? Maximum Force 0.003054 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.090574 0.001800 NO RMS Displacement 0.021402 0.001200 NO Predicted change in Energy=-7.253082D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133327 1.326957 0.536726 2 6 0 0.882305 0.471038 0.196946 3 6 0 0.672465 -0.972572 0.175987 4 6 0 -0.538437 -1.527342 0.500930 5 1 0 2.278467 2.072126 -0.300833 6 1 0 -0.073936 2.392817 0.348934 7 6 0 2.145023 0.989758 -0.315792 8 6 0 1.749590 -1.804220 -0.354814 9 6 0 2.912480 -1.265002 -0.793698 10 6 0 3.118241 0.167599 -0.776632 11 1 0 1.584586 -2.880814 -0.365149 12 1 0 3.723113 -1.888635 -1.171089 13 1 0 4.067063 0.551149 -1.144877 14 16 0 -1.827963 -0.585686 -1.222335 15 8 0 -1.408257 0.789663 -1.005978 16 8 0 -3.089912 -1.189158 -0.934557 17 1 0 -0.722754 -2.590510 0.410832 18 1 0 -1.237606 -1.059989 1.186895 19 1 0 -0.990624 1.044738 1.137591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370969 0.000000 3 C 2.463181 1.458931 0.000000 4 C 2.883126 2.470715 1.371000 0.000000 5 H 2.659611 2.181865 3.475167 4.640468 0.000000 6 H 1.083906 2.151914 3.451502 3.950508 2.461471 7 C 2.455885 1.458228 2.502201 3.768791 1.090666 8 C 3.760916 2.496682 1.460680 2.458460 3.912632 9 C 4.214880 2.849003 2.458347 3.695093 3.432391 10 C 3.693470 2.457507 2.861694 4.228035 2.135142 11 H 4.633567 3.470455 2.183159 2.662556 5.001722 12 H 5.303659 3.938244 3.458358 4.592057 4.304878 13 H 4.590528 3.456818 3.948379 5.314079 2.494967 14 S 3.102303 3.236753 2.890868 2.349305 4.977539 15 O 2.072213 2.606764 2.971853 2.897562 3.966595 16 O 4.151734 4.451410 3.928829 2.947035 6.313245 17 H 3.963561 3.463385 2.149305 1.082782 5.590525 18 H 2.709180 2.796080 2.162856 1.085267 4.938243 19 H 1.084271 2.172972 2.785693 2.688012 3.716388 6 7 8 9 10 6 H 0.000000 7 C 2.708175 0.000000 8 C 4.629862 2.822092 0.000000 9 C 4.858387 2.429264 1.354876 0.000000 10 C 4.050739 1.354796 2.437049 1.447402 0.000000 11 H 5.574208 3.911247 1.089214 2.134902 3.437184 12 H 5.921054 3.392204 2.137341 1.090169 2.179349 13 H 4.771906 2.138691 3.397447 2.180548 1.087648 14 S 3.796969 4.369034 3.877666 4.808014 5.023049 15 O 2.487228 3.625216 4.138144 4.789100 4.574795 16 O 4.855307 5.703954 4.912757 6.004523 6.356641 17 H 5.025768 4.644400 2.704986 4.052504 4.875498 18 H 3.738740 4.231041 3.442976 4.603041 4.933134 19 H 1.810970 3.456534 4.225234 4.929401 4.616968 11 12 13 14 15 11 H 0.000000 12 H 2.491437 0.000000 13 H 4.306859 2.464047 0.000000 14 S 4.200937 5.702170 6.004142 0.000000 15 O 4.779139 5.790639 5.482272 1.454148 0.000000 16 O 5.003685 6.852921 7.368527 1.428114 2.597844 17 H 2.451580 4.770832 5.935705 2.812124 3.728650 18 H 3.699867 5.554771 6.014352 2.525444 2.873851 19 H 4.929493 6.012820 5.570771 2.988087 2.198719 16 17 18 19 16 O 0.000000 17 H 3.062237 0.000000 18 H 2.819269 1.791603 0.000000 19 H 3.700149 3.716849 2.119742 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 -0.040743 1.771212 0.836265 2 6 0 0.888124 0.817276 0.509511 3 6 0 0.585144 -0.603419 0.644813 4 6 0 -0.629616 -1.037958 1.108682 5 1 0 2.340734 2.261756 -0.241450 6 1 0 0.071965 2.808154 0.541477 7 6 0 2.137393 1.194934 -0.140973 8 6 0 1.561762 -1.555317 0.121653 9 6 0 2.718824 -1.143347 -0.450341 10 6 0 3.016735 0.266346 -0.588139 11 1 0 1.327757 -2.613726 0.228427 12 1 0 3.455694 -1.855449 -0.822365 13 1 0 3.956388 0.545519 -1.059406 14 16 0 -1.987284 -0.170291 -0.601033 15 8 0 -1.464570 1.185730 -0.550816 16 8 0 -3.258867 -0.652997 -0.165625 17 1 0 -0.888230 -2.089038 1.136360 18 1 0 -1.241414 -0.460452 1.794244 19 1 0 -0.864598 1.607681 1.521950 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0152275 0.6896869 0.5905856 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 337.2624341230 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004025 -0.000161 0.001600 Ang= 0.50 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) = -0.371304019586E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9999 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 -0.000302429 -0.000060769 0.000492199 2 6 0.000047240 -0.000002283 -0.000300494 3 6 0.000612227 0.000494497 -0.000136667 4 6 -0.001382086 -0.000614893 0.000435624 5 1 -0.000028026 -0.000003542 -0.000103090 6 1 -0.000042496 -0.000001311 -0.000042021 7 6 0.000571520 -0.000139295 -0.000285282 8 6 0.000754289 0.000125879 -0.000207581 9 6 -0.000510774 -0.000415134 0.000154722 10 6 -0.000384624 0.000508586 0.000132414 11 1 0.000021561 -0.000002650 0.000063701 12 1 -0.000031780 0.000015607 -0.000034058 13 1 0.000018494 -0.000006082 0.000070650 14 16 -0.000109936 -0.000314782 0.000454095 15 8 0.000377730 0.000368590 -0.000196352 16 8 0.000269066 0.000010365 0.000008402 17 1 -0.000009257 0.000065629 -0.000214686 18 1 0.000001682 0.000100372 -0.000166298 19 1 0.000127600 -0.000128785 -0.000125278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382086 RMS 0.000333870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001685987 RMS 0.000342405 Search for a saddle point. Step number 35 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 14 15 16 17 18 19 21 22 24 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 --- -0.06570 0.00585 0.00748 0.00909 0.01148 Eigenvalues --- 0.01785 0.02003 0.02146 0.02483 0.02655 Eigenvalues --- 0.02826 0.03026 0.03127 0.03541 0.04736 Eigenvalues --- 0.06509 0.07334 0.08818 0.09344 0.10219 Eigenvalues --- 0.10884 0.10933 0.11155 0.11217 0.12657 Eigenvalues --- 0.13643 0.14408 0.15399 0.15907 0.16561 Eigenvalues --- 0.23514 0.24682 0.25159 0.25581 0.26106 Eigenvalues --- 0.26350 0.26763 0.27551 0.28148 0.29903 Eigenvalues --- 0.32479 0.43903 0.45973 0.49603 0.51084 Eigenvalues --- 0.53058 0.53773 0.66268 0.72122 0.75570 Eigenvalues --- 1.01100 Eigenvectors required to have negative eigenvalues: R3 D19 D21 D5 R18 1 0.68241 0.29742 0.24023 -0.23131 -0.20587 R7 D6 D3 A28 D38 1 -0.19853 -0.15665 -0.14189 0.13575 0.12207 RFO step: Lambda0=1.423392496D-05 Lambda=-4.41912951D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00771670 RMS(Int)= 0.00003157 Iteration 2 RMS(Cart)= 0.00008131 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59076 -0.00017 0.00000 -0.00102 -0.00102 2.58974 R2 2.04828 0.00000 0.00000 -0.00040 -0.00040 2.04789 R3 3.91591 -0.00055 0.00000 0.01493 0.01493 3.93084 R4 2.04897 -0.00014 0.00000 -0.00069 -0.00069 2.04829 R5 2.75698 0.00001 0.00000 0.00102 0.00101 2.75799 R6 2.75565 0.00018 0.00000 0.00130 0.00130 2.75695 R7 2.59081 0.00142 0.00000 0.00209 0.00209 2.59291 R8 2.76029 0.00023 0.00000 0.00104 0.00104 2.76132 R9 2.04616 -0.00005 0.00000 -0.00049 -0.00049 2.04567 R10 2.05086 -0.00006 0.00000 -0.00051 -0.00051 2.05035 R11 2.06106 -0.00001 0.00000 -0.00006 -0.00006 2.06100 R12 2.56019 -0.00052 0.00000 -0.00154 -0.00154 2.55866 R13 2.56035 -0.00048 0.00000 -0.00154 -0.00154 2.55880 R14 2.05832 0.00000 0.00000 0.00011 0.00011 2.05842 R15 2.73519 0.00030 0.00000 0.00133 0.00133 2.73653 R16 2.06012 -0.00002 0.00000 -0.00002 -0.00002 2.06010 R17 2.05536 -0.00001 0.00000 0.00006 0.00006 2.05542 R18 2.74794 0.00017 0.00000 -0.00085 -0.00085 2.74710 R19 2.69874 -0.00024 0.00000 -0.00047 -0.00047 2.69827 A1 2.12986 0.00023 0.00000 0.00148 0.00146 2.13132 A2 1.68042 -0.00118 0.00000 -0.00761 -0.00762 1.67280 A3 2.16588 -0.00022 0.00000 -0.00233 -0.00234 2.16355 A4 1.73118 0.00065 0.00000 -0.00068 -0.00068 1.73050 A5 1.97718 0.00005 0.00000 0.00202 0.00202 1.97919 A6 1.42894 0.00023 0.00000 0.00104 0.00103 1.42996 A7 2.11153 -0.00075 0.00000 -0.00108 -0.00107 2.11046 A8 2.10198 0.00053 0.00000 0.00076 0.00077 2.10275 A9 2.06176 0.00020 0.00000 0.00032 0.00031 2.06208 A10 2.12237 -0.00008 0.00000 0.00060 0.00060 2.12297 A11 2.05165 -0.00021 0.00000 -0.00072 -0.00073 2.05092 A12 2.10255 0.00027 0.00000 0.00004 0.00005 2.10259 A13 2.12697 -0.00001 0.00000 -0.00121 -0.00121 2.12576 A14 2.14666 -0.00001 0.00000 -0.00068 -0.00069 2.14597 A15 1.94525 0.00011 0.00000 0.00344 0.00344 1.94869 A16 2.04220 0.00010 0.00000 -0.00025 -0.00025 2.04195 A17 2.12442 -0.00017 0.00000 -0.00046 -0.00047 2.12395 A18 2.11649 0.00007 0.00000 0.00073 0.00073 2.11722 A19 2.12238 -0.00001 0.00000 0.00024 0.00023 2.12262 A20 2.04261 0.00000 0.00000 -0.00057 -0.00056 2.04204 A21 2.11802 0.00001 0.00000 0.00034 0.00034 2.11837 A22 2.10844 0.00012 0.00000 0.00033 0.00032 2.10876 A23 2.12080 -0.00006 0.00000 0.00027 0.00028 2.12107 A24 2.05395 -0.00006 0.00000 -0.00060 -0.00060 2.05335 A25 2.09733 0.00006 0.00000 0.00032 0.00032 2.09764 A26 2.12684 -0.00003 0.00000 0.00026 0.00026 2.12710 A27 2.05902 -0.00003 0.00000 -0.00058 -0.00058 2.05844 A28 2.24558 0.00021 0.00000 0.00167 0.00167 2.24725 A29 2.13362 -0.00169 0.00000 -0.00531 -0.00531 2.12831 D1 -2.89824 0.00035 0.00000 -0.00565 -0.00565 -2.90388 D2 0.10603 0.00028 0.00000 -0.00554 -0.00554 0.10048 D3 -1.06610 0.00041 0.00000 -0.01121 -0.01121 -1.07731 D4 1.93816 0.00034 0.00000 -0.01110 -0.01111 1.92705 D5 0.40728 -0.00012 0.00000 -0.01515 -0.01515 0.39213 D6 -2.87164 -0.00019 0.00000 -0.01505 -0.01505 -2.88669 D7 0.97478 -0.00006 0.00000 0.01224 0.01224 0.98701 D8 3.13795 0.00002 0.00000 0.01157 0.01157 -3.13366 D9 -1.18315 0.00004 0.00000 0.01380 0.01380 -1.16934 D10 -0.00695 0.00023 0.00000 0.01065 0.01065 0.00370 D11 3.01174 0.00012 0.00000 0.00991 0.00991 3.02165 D12 -3.01429 0.00027 0.00000 0.01051 0.01051 -3.00378 D13 0.00439 0.00016 0.00000 0.00977 0.00977 0.01416 D14 0.12293 0.00002 0.00000 -0.00701 -0.00701 0.11592 D15 -3.03182 0.00000 0.00000 -0.00565 -0.00565 -3.03748 D16 3.13104 -0.00013 0.00000 -0.00702 -0.00702 3.12402 D17 -0.02372 -0.00014 0.00000 -0.00566 -0.00566 -0.02938 D18 3.05458 -0.00024 0.00000 -0.00452 -0.00452 3.05006 D19 -0.49707 0.00006 0.00000 0.00097 0.00097 -0.49609 D20 0.03944 -0.00009 0.00000 -0.00371 -0.00371 0.03573 D21 2.77097 0.00021 0.00000 0.00178 0.00178 2.77276 D22 0.01814 -0.00008 0.00000 -0.00897 -0.00897 0.00918 D23 3.14007 -0.00004 0.00000 -0.00826 -0.00826 3.13181 D24 3.03829 -0.00022 0.00000 -0.00965 -0.00965 3.02864 D25 -0.12296 -0.00017 0.00000 -0.00895 -0.00894 -0.13191 D26 0.02068 0.00004 0.00000 0.00007 0.00007 0.02075 D27 -3.12433 0.00006 0.00000 0.00108 0.00108 -3.12325 D28 -3.13464 0.00003 0.00000 0.00148 0.00148 -3.13316 D29 0.00354 0.00005 0.00000 0.00249 0.00249 0.00603 D30 -0.02226 -0.00002 0.00000 0.00350 0.00351 -0.01876 D31 3.11998 0.00004 0.00000 0.00374 0.00374 3.12372 D32 3.13984 -0.00007 0.00000 0.00278 0.00278 -3.14057 D33 -0.00111 -0.00001 0.00000 0.00301 0.00301 0.00191 D34 0.00263 0.00004 0.00000 0.00111 0.00111 0.00374 D35 -3.13568 0.00002 0.00000 0.00014 0.00014 -3.13554 D36 -3.13959 -0.00002 0.00000 0.00089 0.00089 -3.13869 D37 0.00529 -0.00004 0.00000 -0.00008 -0.00008 0.00521 D38 1.83094 -0.00019 0.00000 -0.01202 -0.01202 1.81893 Item Value Threshold Converged? Maximum Force 0.001686 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.028705 0.001800 NO RMS Displacement 0.007726 0.001200 NO Predicted change in Energy=-1.503493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131374 1.325513 0.545967 2 6 0 0.882414 0.471029 0.199310 3 6 0 0.672002 -0.973044 0.178761 4 6 0 -0.541191 -1.528229 0.499088 5 1 0 2.273109 2.073164 -0.312114 6 1 0 -0.073236 2.392261 0.364124 7 6 0 2.142594 0.990403 -0.320918 8 6 0 1.751694 -1.804988 -0.347856 9 6 0 2.911454 -1.265451 -0.792078 10 6 0 3.114684 0.168288 -0.781831 11 1 0 1.589634 -2.882133 -0.350640 12 1 0 3.722430 -1.888660 -1.169401 13 1 0 4.061890 0.551426 -1.154731 14 16 0 -1.822874 -0.581884 -1.226179 15 8 0 -1.400166 0.792705 -1.013890 16 8 0 -3.084124 -1.184399 -0.934588 17 1 0 -0.724950 -2.590854 0.404667 18 1 0 -1.243158 -1.059604 1.180889 19 1 0 -0.990314 1.036374 1.140504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370431 0.000000 3 C 2.462442 1.459467 0.000000 4 C 2.883400 2.472560 1.372107 0.000000 5 H 2.660229 2.182297 3.476188 4.642021 0.000000 6 H 1.083696 2.152107 3.451814 3.950626 2.462611 7 C 2.456566 1.458917 2.503486 3.770758 1.090634 8 C 3.760971 2.497057 1.461229 2.459925 3.913210 9 C 4.214529 2.848721 2.458286 3.695526 3.432812 10 C 3.693116 2.457095 2.862179 4.228988 2.134814 11 H 4.633579 3.470778 2.183331 2.663739 5.002358 12 H 5.303319 3.937916 3.458467 4.592627 4.304825 13 H 4.590756 3.456726 3.948866 5.314925 2.495081 14 S 3.104809 3.234073 2.889857 2.348367 4.966072 15 O 2.080113 2.604899 2.972232 2.900633 3.952848 16 O 4.148546 4.445176 3.923353 2.939414 6.300724 17 H 3.963613 3.464234 2.149376 1.082522 5.590634 18 H 2.707023 2.797212 2.163237 1.084998 4.940387 19 H 1.083907 2.170847 2.779571 2.681477 3.719538 6 7 8 9 10 6 H 0.000000 7 C 2.710053 0.000000 8 C 4.631866 2.822719 0.000000 9 C 4.860456 2.429406 1.354059 0.000000 10 C 4.052419 1.353984 2.437190 1.448107 0.000000 11 H 5.576312 3.911928 1.089271 2.134417 3.437553 12 H 5.923264 3.391874 2.136758 1.090158 2.179587 13 H 4.774396 2.138140 3.397166 2.180839 1.087680 14 S 3.799452 4.360794 3.878785 4.803079 5.013949 15 O 2.493641 3.615307 4.138337 4.782809 4.563728 16 O 4.852277 5.694290 4.910654 5.997819 6.346520 17 H 5.025715 4.644856 2.705114 4.051213 4.874775 18 H 3.735130 4.233352 3.444096 4.603886 4.934650 19 H 1.811692 3.457309 4.219854 4.925146 4.615187 11 12 13 14 15 11 H 0.000000 12 H 2.491220 0.000000 13 H 4.306732 2.463629 0.000000 14 S 4.207484 5.697480 5.993325 0.000000 15 O 4.783642 5.784019 5.469196 1.453700 0.000000 16 O 5.006726 6.846918 7.357110 1.427865 2.598257 17 H 2.452067 4.769691 5.934600 2.810881 3.730507 18 H 3.700257 5.555921 6.016151 2.521559 2.876239 19 H 4.922839 6.008448 5.570283 2.985483 2.206528 16 17 18 19 16 O 0.000000 17 H 3.055719 0.000000 18 H 2.807128 1.793261 0.000000 19 H 3.690783 3.710614 2.111560 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 -0.040904 1.767764 0.850036 2 6 0 0.886323 0.816203 0.514087 3 6 0 0.583991 -0.605402 0.647044 4 6 0 -0.632896 -1.042567 1.106120 5 1 0 2.331000 2.263618 -0.247697 6 1 0 0.070116 2.806919 0.563276 7 6 0 2.131945 1.196385 -0.143427 8 6 0 1.564036 -1.555505 0.125502 9 6 0 2.717015 -1.141345 -0.451202 10 6 0 3.010736 0.269566 -0.592877 11 1 0 1.334426 -2.614395 0.237499 12 1 0 3.454687 -1.851666 -0.825006 13 1 0 3.947970 0.549770 -1.068406 14 16 0 -1.984024 -0.168524 -0.604239 15 8 0 -1.459777 1.186483 -0.555590 16 8 0 -3.253980 -0.651926 -0.165680 17 1 0 -0.890393 -2.093803 1.127328 18 1 0 -1.247918 -0.465908 1.789079 19 1 0 -0.866919 1.594800 1.530211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0104037 0.6909375 0.5919784 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 337.3094892160 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000982 0.000165 -0.000164 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372694245652E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9999 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 0.000127167 -0.000207527 0.000050071 2 6 -0.000071931 0.000113319 -0.000132248 3 6 -0.000235701 -0.000182546 0.000046286 4 6 0.000550899 0.000183498 0.000077665 5 1 -0.000021492 0.000011020 -0.000015045 6 1 -0.000037597 0.000005854 0.000012550 7 6 -0.000100881 0.000058457 0.000163653 8 6 -0.000183983 -0.000050307 0.000038772 9 6 0.000153899 0.000081004 -0.000031729 10 6 0.000087447 -0.000087275 -0.000107280 11 1 -0.000016106 -0.000002555 0.000000313 12 1 0.000025157 0.000006883 0.000017154 13 1 0.000011345 -0.000013832 -0.000000816 14 16 -0.000029622 -0.000031047 -0.000008044 15 8 -0.000030317 0.000028675 -0.000074744 16 8 -0.000055739 0.000021651 -0.000049198 17 1 -0.000083674 -0.000017246 -0.000035874 18 1 -0.000072111 -0.000010228 0.000006266 19 1 -0.000016759 0.000092202 0.000042247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550899 RMS 0.000111721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401264 RMS 0.000089584 Search for a saddle point. Step number 36 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 14 15 16 17 18 19 21 22 24 27 28 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 --- -0.06430 0.00388 0.00710 0.00974 0.01127 Eigenvalues --- 0.01770 0.01931 0.02075 0.02471 0.02686 Eigenvalues --- 0.02884 0.03054 0.03159 0.03678 0.04679 Eigenvalues --- 0.06481 0.07362 0.09045 0.09352 0.10236 Eigenvalues --- 0.10879 0.10931 0.11157 0.11200 0.12676 Eigenvalues --- 0.13686 0.14392 0.15396 0.15908 0.16570 Eigenvalues --- 0.23512 0.24706 0.25230 0.25586 0.26165 Eigenvalues --- 0.26352 0.26898 0.27509 0.28150 0.30177 Eigenvalues --- 0.32482 0.43999 0.46170 0.49691 0.51399 Eigenvalues --- 0.53109 0.54223 0.66414 0.72319 0.76071 Eigenvalues --- 1.01269 Eigenvectors required to have negative eigenvalues: R3 D19 D21 D5 R18 1 0.71376 0.28999 0.24028 -0.23048 -0.20011 R7 D6 D3 A28 R5 1 -0.18585 -0.18453 -0.14249 0.13198 0.11027 RFO step: Lambda0=1.330346086D-06 Lambda=-2.34280084D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091491 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58974 -0.00003 0.00000 0.00024 0.00024 2.58998 R2 2.04789 0.00000 0.00000 0.00014 0.00014 2.04803 R3 3.93084 0.00016 0.00000 -0.00471 -0.00471 3.92614 R4 2.04829 0.00001 0.00000 0.00005 0.00005 2.04833 R5 2.75799 0.00000 0.00000 -0.00022 -0.00022 2.75777 R6 2.75695 -0.00003 0.00000 -0.00039 -0.00039 2.75656 R7 2.59291 -0.00040 0.00000 -0.00040 -0.00040 2.59251 R8 2.76132 -0.00003 0.00000 -0.00027 -0.00027 2.76105 R9 2.04567 0.00003 0.00000 0.00015 0.00015 2.04582 R10 2.05035 0.00005 0.00000 0.00019 0.00019 2.05053 R11 2.06100 0.00001 0.00000 0.00001 0.00001 2.06101 R12 2.55866 0.00016 0.00000 0.00039 0.00039 2.55905 R13 2.55880 0.00018 0.00000 0.00042 0.00042 2.55922 R14 2.05842 0.00000 0.00000 -0.00003 -0.00003 2.05840 R15 2.73653 -0.00003 0.00000 -0.00025 -0.00025 2.73628 R16 2.06010 0.00001 0.00000 0.00001 0.00001 2.06011 R17 2.05542 0.00001 0.00000 -0.00002 -0.00002 2.05540 R18 2.74710 0.00004 0.00000 0.00053 0.00053 2.74762 R19 2.69827 0.00003 0.00000 0.00009 0.00009 2.69836 A1 2.13132 -0.00008 0.00000 -0.00023 -0.00023 2.13109 A2 1.67280 0.00024 0.00000 0.00024 0.00023 1.67303 A3 2.16355 0.00013 0.00000 0.00076 0.00076 2.16430 A4 1.73050 -0.00019 0.00000 -0.00086 -0.00086 1.72964 A5 1.97919 -0.00006 0.00000 -0.00071 -0.00071 1.97848 A6 1.42996 0.00002 0.00000 0.00197 0.00197 1.43193 A7 2.11046 0.00012 0.00000 -0.00025 -0.00025 2.11021 A8 2.10275 -0.00011 0.00000 0.00018 0.00018 2.10292 A9 2.06208 -0.00001 0.00000 0.00014 0.00014 2.06222 A10 2.12297 -0.00006 0.00000 -0.00046 -0.00046 2.12251 A11 2.05092 0.00004 0.00000 0.00009 0.00009 2.05101 A12 2.10259 0.00002 0.00000 0.00036 0.00036 2.10295 A13 2.12576 0.00006 0.00000 0.00044 0.00044 2.12621 A14 2.14597 0.00004 0.00000 0.00038 0.00038 2.14635 A15 1.94869 -0.00007 0.00000 -0.00066 -0.00066 1.94802 A16 2.04195 -0.00003 0.00000 0.00006 0.00006 2.04202 A17 2.12395 0.00002 0.00000 -0.00006 -0.00006 2.12389 A18 2.11722 0.00000 0.00000 0.00000 0.00000 2.11722 A19 2.12262 -0.00001 0.00000 -0.00012 -0.00012 2.12250 A20 2.04204 -0.00001 0.00000 0.00004 0.00004 2.04209 A21 2.11837 0.00002 0.00000 0.00007 0.00007 2.11844 A22 2.10876 -0.00002 0.00000 -0.00001 -0.00001 2.10875 A23 2.12107 0.00003 0.00000 0.00001 0.00001 2.12109 A24 2.05335 -0.00001 0.00000 -0.00001 -0.00001 2.05334 A25 2.09764 -0.00002 0.00000 -0.00005 -0.00005 2.09759 A26 2.12710 0.00003 0.00000 0.00004 0.00004 2.12714 A27 2.05844 -0.00001 0.00000 0.00001 0.00001 2.05845 A28 2.24725 -0.00005 0.00000 -0.00048 -0.00048 2.24677 A29 2.12831 0.00037 0.00000 0.00043 0.00043 2.12874 D1 -2.90388 -0.00009 0.00000 -0.00002 -0.00002 -2.90390 D2 0.10048 -0.00004 0.00000 0.00055 0.00055 0.10104 D3 -1.07731 -0.00019 0.00000 -0.00097 -0.00097 -1.07828 D4 1.92705 -0.00014 0.00000 -0.00040 -0.00040 1.92666 D5 0.39213 0.00000 0.00000 0.00159 0.00159 0.39372 D6 -2.88669 0.00005 0.00000 0.00216 0.00216 -2.88453 D7 0.98701 0.00011 0.00000 0.00119 0.00119 0.98820 D8 -3.13366 0.00005 0.00000 0.00081 0.00081 -3.13285 D9 -1.16934 0.00001 0.00000 0.00039 0.00039 -1.16895 D10 0.00370 -0.00003 0.00000 0.00016 0.00016 0.00386 D11 3.02165 0.00000 0.00000 0.00014 0.00014 3.02179 D12 -3.00378 -0.00007 0.00000 -0.00040 -0.00040 -3.00419 D13 0.01416 -0.00004 0.00000 -0.00042 -0.00042 0.01374 D14 0.11592 -0.00004 0.00000 -0.00034 -0.00034 0.11558 D15 -3.03748 -0.00002 0.00000 -0.00015 -0.00015 -3.03762 D16 3.12402 0.00002 0.00000 0.00018 0.00018 3.12420 D17 -0.02938 0.00004 0.00000 0.00038 0.00038 -0.02900 D18 3.05006 -0.00004 0.00000 -0.00078 -0.00078 3.04928 D19 -0.49609 0.00005 0.00000 -0.00044 -0.00044 -0.49654 D20 0.03573 -0.00008 0.00000 -0.00074 -0.00074 0.03499 D21 2.77276 0.00001 0.00000 -0.00040 -0.00040 2.77236 D22 0.00918 0.00002 0.00000 0.00055 0.00055 0.00973 D23 3.13181 0.00000 0.00000 0.00018 0.00018 3.13199 D24 3.02864 0.00005 0.00000 0.00047 0.00047 3.02911 D25 -0.13191 0.00003 0.00000 0.00009 0.00009 -0.13182 D26 0.02075 -0.00003 0.00000 -0.00041 -0.00041 0.02034 D27 -3.12325 -0.00001 0.00000 -0.00009 -0.00009 -3.12334 D28 -3.13316 0.00000 0.00000 -0.00021 -0.00021 -3.13337 D29 0.00603 0.00002 0.00000 0.00011 0.00011 0.00614 D30 -0.01876 -0.00001 0.00000 -0.00059 -0.00059 -0.01934 D31 3.12372 -0.00002 0.00000 -0.00060 -0.00060 3.12312 D32 -3.14057 0.00002 0.00000 -0.00020 -0.00020 -3.14076 D33 0.00191 0.00000 0.00000 -0.00021 -0.00021 0.00170 D34 0.00374 0.00001 0.00000 0.00052 0.00052 0.00426 D35 -3.13554 -0.00001 0.00000 0.00021 0.00021 -3.13533 D36 -3.13869 0.00002 0.00000 0.00052 0.00052 -3.13817 D37 0.00521 0.00001 0.00000 0.00022 0.00022 0.00543 D38 1.81893 0.00014 0.00000 0.00004 0.00004 1.81897 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.004450 0.001800 NO RMS Displacement 0.000915 0.001200 YES Predicted change in Energy=-5.062153D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132058 1.324597 0.545470 2 6 0 0.882227 0.470549 0.198689 3 6 0 0.672304 -0.973482 0.178576 4 6 0 -0.540726 -1.528309 0.499241 5 1 0 2.272303 2.073083 -0.312559 6 1 0 -0.074341 2.391388 0.363312 7 6 0 2.142149 0.990272 -0.321231 8 6 0 1.752019 -1.805252 -0.347869 9 6 0 2.911970 -1.265390 -0.791874 10 6 0 3.114675 0.168293 -0.782070 11 1 0 1.590196 -2.882418 -0.350463 12 1 0 3.723333 -1.888451 -1.168620 13 1 0 4.061816 0.551645 -1.154891 14 16 0 -1.822920 -0.581251 -1.225972 15 8 0 -1.398938 0.793147 -1.013082 16 8 0 -3.085190 -1.182044 -0.935014 17 1 0 -0.725308 -2.590866 0.404758 18 1 0 -1.242703 -1.059784 1.181257 19 1 0 -0.990290 1.036190 1.141430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370558 0.000000 3 C 2.462270 1.459348 0.000000 4 C 2.882398 2.471955 1.371896 0.000000 5 H 2.660339 2.182156 3.476028 4.641356 0.000000 6 H 1.083770 2.152150 3.451660 3.949686 2.462694 7 C 2.456616 1.458709 2.503314 3.770178 1.090640 8 C 3.760818 2.496905 1.461086 2.459873 3.913237 9 C 4.214573 2.848606 2.458269 3.695567 3.432830 10 C 3.693329 2.457045 2.862110 4.228732 2.135007 11 H 4.633338 3.470616 2.183219 2.663913 5.002369 12 H 5.303378 3.937804 3.458451 4.592784 4.304890 13 H 4.590999 3.456667 3.948790 5.314674 2.495327 14 S 3.103108 3.233228 2.890111 2.348894 4.964944 15 O 2.077621 2.603109 2.971712 2.900484 3.950568 16 O 4.146814 4.444856 3.924581 2.941307 6.299685 17 H 3.962650 3.463942 2.149513 1.082601 5.590406 18 H 2.706109 2.796907 2.163347 1.085096 4.939799 19 H 1.083932 2.171412 2.780304 2.681636 3.719375 6 7 8 9 10 6 H 0.000000 7 C 2.710084 0.000000 8 C 4.631756 2.822740 0.000000 9 C 4.860508 2.429432 1.354280 0.000000 10 C 4.052638 1.354189 2.437261 1.447976 0.000000 11 H 5.576127 3.911934 1.089257 2.134645 3.437610 12 H 5.923358 3.391940 2.136968 1.090162 2.179468 13 H 4.774662 2.138342 3.397265 2.180721 1.087672 14 S 3.797359 4.360047 3.879360 4.803714 5.013852 15 O 2.490661 3.613421 4.137961 4.782305 4.562512 16 O 4.849771 5.693922 4.912405 5.999447 6.347057 17 H 5.024772 4.644773 2.705696 4.051988 4.875140 18 H 3.734260 4.232898 3.444171 4.604001 4.934529 19 H 1.811351 3.457406 4.220434 4.925705 4.615608 11 12 13 14 15 11 H 0.000000 12 H 2.491511 0.000000 13 H 4.306832 2.463499 0.000000 14 S 4.208473 5.698507 5.993215 0.000000 15 O 4.783698 5.783841 5.467931 1.453978 0.000000 16 O 5.009211 6.849056 7.357562 1.427912 2.598253 17 H 2.452941 4.770672 5.935018 2.811154 3.730361 18 H 3.700470 5.556089 6.015997 2.521984 2.876263 19 H 4.923428 6.009001 5.570606 2.985629 2.206351 16 17 18 19 16 O 0.000000 17 H 3.057582 0.000000 18 H 2.808614 1.793003 0.000000 19 H 3.690635 3.710584 2.111494 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 -0.042534 1.766332 0.850360 2 6 0 0.885641 0.815690 0.513906 3 6 0 0.584456 -0.606049 0.646727 4 6 0 -0.632045 -1.043545 1.105882 5 1 0 2.329135 2.264478 -0.247109 6 1 0 0.067597 2.805683 0.563696 7 6 0 2.130913 1.197055 -0.143126 8 6 0 1.564994 -1.555342 0.125035 9 6 0 2.718041 -1.140134 -0.451298 10 6 0 3.010583 0.270901 -0.592845 11 1 0 1.336097 -2.614394 0.236811 12 1 0 3.456483 -1.849819 -0.824797 13 1 0 3.947668 0.551917 -1.068169 14 16 0 -1.983945 -0.168731 -0.604197 15 8 0 -1.458998 1.186266 -0.554511 16 8 0 -3.254662 -0.651130 -0.166587 17 1 0 -0.889896 -2.094784 1.126687 18 1 0 -1.247351 -0.467485 1.789247 19 1 0 -0.867639 1.593560 1.531727 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111932 0.6909121 0.5919978 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 337.3202214633 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000241 0.000021 -0.000135 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372758591010E-02 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9999 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 0.000003369 -0.000051925 -0.000011653 2 6 -0.000013723 0.000030994 -0.000029892 3 6 -0.000042071 -0.000021951 -0.000020063 4 6 0.000070487 0.000001989 0.000055836 5 1 -0.000008284 0.000000967 -0.000020639 6 1 -0.000017765 0.000001401 0.000000814 7 6 0.000036908 -0.000005619 0.000043648 8 6 0.000026727 0.000000845 -0.000013675 9 6 -0.000020496 -0.000017478 0.000011741 10 6 -0.000015473 0.000022350 -0.000016722 11 1 -0.000002229 0.000001054 -0.000006575 12 1 0.000005294 -0.000000372 0.000013329 13 1 0.000000920 -0.000001092 0.000002779 14 16 0.000021323 -0.000011032 0.000079343 15 8 -0.000014572 0.000009454 -0.000044602 16 8 -0.000003125 0.000014277 -0.000028058 17 1 -0.000027957 0.000012265 -0.000027592 18 1 -0.000016164 -0.000008856 -0.000019247 19 1 0.000016830 0.000022730 0.000031226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079343 RMS 0.000025524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084263 RMS 0.000017222 Search for a saddle point. Step number 37 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 14 15 16 17 18 19 21 22 24 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 --- -0.05884 0.00418 0.00722 0.01028 0.01148 Eigenvalues --- 0.01766 0.01838 0.02032 0.02363 0.02711 Eigenvalues --- 0.02885 0.03021 0.03175 0.03403 0.04637 Eigenvalues --- 0.06454 0.07109 0.08797 0.09419 0.10237 Eigenvalues --- 0.10854 0.10928 0.11150 0.11160 0.12666 Eigenvalues --- 0.13625 0.14374 0.15387 0.15910 0.16551 Eigenvalues --- 0.23506 0.24707 0.25232 0.25593 0.26177 Eigenvalues --- 0.26352 0.26915 0.27478 0.28150 0.30215 Eigenvalues --- 0.32511 0.44093 0.46285 0.49714 0.51573 Eigenvalues --- 0.53138 0.54609 0.66525 0.72505 0.76661 Eigenvalues --- 1.01445 Eigenvectors required to have negative eigenvalues: R3 D19 D21 D5 D6 1 0.71750 0.28933 0.24455 -0.24385 -0.19721 R18 R7 D3 A28 R5 1 -0.19630 -0.17337 -0.13891 0.13761 0.10661 RFO step: Lambda0=1.410370279D-09 Lambda=-2.23418569D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035730 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58998 -0.00001 0.00000 -0.00005 -0.00005 2.58993 R2 2.04803 0.00000 0.00000 0.00001 0.00001 2.04804 R3 3.92614 -0.00001 0.00000 0.00012 0.00012 3.92625 R4 2.04833 0.00000 0.00000 -0.00001 -0.00001 2.04832 R5 2.75777 0.00002 0.00000 0.00009 0.00009 2.75786 R6 2.75656 0.00001 0.00000 0.00002 0.00002 2.75658 R7 2.59251 -0.00002 0.00000 -0.00014 -0.00014 2.59237 R8 2.76105 0.00001 0.00000 0.00006 0.00006 2.76111 R9 2.04582 0.00000 0.00000 -0.00003 -0.00003 2.04579 R10 2.05053 -0.00001 0.00000 -0.00007 -0.00007 2.05046 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.55905 -0.00001 0.00000 -0.00004 -0.00004 2.55900 R13 2.55922 -0.00002 0.00000 -0.00006 -0.00006 2.55916 R14 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R15 2.73628 0.00001 0.00000 0.00005 0.00005 2.73633 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06010 R17 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R18 2.74762 -0.00002 0.00000 -0.00015 -0.00015 2.74748 R19 2.69836 -0.00001 0.00000 -0.00006 -0.00006 2.69830 A1 2.13109 0.00000 0.00000 0.00010 0.00010 2.13120 A2 1.67303 -0.00003 0.00000 -0.00014 -0.00014 1.67290 A3 2.16430 0.00002 0.00000 0.00008 0.00008 2.16438 A4 1.72964 0.00002 0.00000 -0.00031 -0.00031 1.72933 A5 1.97848 -0.00002 0.00000 -0.00023 -0.00023 1.97826 A6 1.43193 0.00002 0.00000 0.00074 0.00074 1.43267 A7 2.11021 0.00001 0.00000 -0.00005 -0.00005 2.11016 A8 2.10292 0.00000 0.00000 0.00009 0.00009 2.10301 A9 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 A10 2.12251 0.00000 0.00000 0.00005 0.00005 2.12256 A11 2.05101 0.00000 0.00000 -0.00003 -0.00003 2.05098 A12 2.10295 0.00001 0.00000 0.00001 0.00001 2.10297 A13 2.12621 0.00002 0.00000 0.00013 0.00013 2.12633 A14 2.14635 0.00002 0.00000 0.00027 0.00027 2.14662 A15 1.94802 -0.00002 0.00000 -0.00001 -0.00001 1.94801 A16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A17 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A18 2.11722 0.00000 0.00000 0.00000 0.00000 2.11722 A19 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A20 2.04209 0.00000 0.00000 0.00000 0.00000 2.04208 A21 2.11844 0.00000 0.00000 0.00000 0.00000 2.11844 A22 2.10875 0.00001 0.00000 0.00002 0.00002 2.10877 A23 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 A24 2.05334 0.00000 0.00000 -0.00001 -0.00001 2.05333 A25 2.09759 0.00000 0.00000 0.00001 0.00001 2.09760 A26 2.12714 0.00000 0.00000 0.00000 0.00000 2.12714 A27 2.05845 0.00000 0.00000 -0.00001 -0.00001 2.05844 A28 2.24677 -0.00001 0.00000 0.00005 0.00005 2.24682 A29 2.12874 -0.00008 0.00000 -0.00028 -0.00028 2.12846 D1 -2.90390 0.00002 0.00000 -0.00009 -0.00009 -2.90399 D2 0.10104 0.00002 0.00000 0.00026 0.00026 0.10130 D3 -1.07828 0.00002 0.00000 -0.00053 -0.00053 -1.07881 D4 1.92666 0.00002 0.00000 -0.00018 -0.00018 1.92648 D5 0.39372 0.00002 0.00000 0.00027 0.00027 0.39399 D6 -2.88453 0.00003 0.00000 0.00062 0.00062 -2.88391 D7 0.98820 0.00003 0.00000 0.00065 0.00065 0.98886 D8 -3.13285 0.00003 0.00000 0.00065 0.00065 -3.13219 D9 -1.16895 0.00001 0.00000 0.00054 0.00054 -1.16842 D10 0.00386 0.00001 0.00000 0.00010 0.00010 0.00396 D11 3.02179 0.00001 0.00000 0.00036 0.00036 3.02215 D12 -3.00419 0.00001 0.00000 -0.00025 -0.00025 -3.00443 D13 0.01374 0.00000 0.00000 0.00001 0.00001 0.01375 D14 0.11558 -0.00001 0.00000 -0.00056 -0.00056 0.11502 D15 -3.03762 -0.00001 0.00000 -0.00036 -0.00036 -3.03798 D16 3.12420 -0.00001 0.00000 -0.00022 -0.00022 3.12399 D17 -0.02900 0.00000 0.00000 -0.00002 -0.00002 -0.02902 D18 3.04928 -0.00004 0.00000 -0.00070 -0.00070 3.04858 D19 -0.49654 0.00002 0.00000 0.00047 0.00047 -0.49606 D20 0.03499 -0.00003 0.00000 -0.00096 -0.00096 0.03402 D21 2.77236 0.00002 0.00000 0.00021 0.00021 2.77257 D22 0.00973 0.00000 0.00000 0.00019 0.00019 0.00992 D23 3.13199 0.00000 0.00000 0.00011 0.00011 3.13210 D24 3.02911 0.00000 0.00000 0.00045 0.00045 3.02956 D25 -0.13182 0.00000 0.00000 0.00037 0.00037 -0.13145 D26 0.02034 0.00000 0.00000 -0.00017 -0.00017 0.02017 D27 -3.12334 0.00000 0.00000 -0.00004 -0.00004 -3.12339 D28 -3.13337 0.00001 0.00000 0.00004 0.00004 -3.13333 D29 0.00614 0.00001 0.00000 0.00016 0.00016 0.00631 D30 -0.01934 -0.00001 0.00000 -0.00039 -0.00039 -0.01973 D31 3.12312 -0.00001 0.00000 -0.00048 -0.00048 3.12264 D32 -3.14076 -0.00001 0.00000 -0.00030 -0.00030 -3.14106 D33 0.00170 -0.00001 0.00000 -0.00039 -0.00039 0.00131 D34 0.00426 0.00001 0.00000 0.00038 0.00038 0.00464 D35 -3.13533 0.00000 0.00000 0.00026 0.00026 -3.13507 D36 -3.13817 0.00001 0.00000 0.00046 0.00046 -3.13771 D37 0.00543 0.00000 0.00000 0.00034 0.00034 0.00577 D38 1.81897 0.00006 0.00000 -0.00002 -0.00002 1.81894 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001359 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-1.110120D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3706 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0838 -DE/DX = 0.0 ! ! R3 R(1,15) 2.0776 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0839 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4593 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4587 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3719 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,17) 1.0826 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0851 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0906 -DE/DX = 0.0 ! ! R12 R(7,10) 1.3542 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3543 -DE/DX = 0.0 ! ! R14 R(8,11) 1.0893 -DE/DX = 0.0 ! ! R15 R(9,10) 1.448 -DE/DX = 0.0 ! ! R16 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0877 -DE/DX = 0.0 ! ! R18 R(14,15) 1.454 -DE/DX = 0.0 ! ! R19 R(14,16) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1026 -DE/DX = 0.0 ! ! A2 A(2,1,15) 95.8578 -DE/DX = 0.0 ! ! A3 A(2,1,19) 124.0053 -DE/DX = 0.0 ! ! A4 A(6,1,15) 99.1011 -DE/DX = 0.0 ! ! A5 A(6,1,19) 113.3586 -DE/DX = 0.0 ! ! A6 A(15,1,19) 82.0437 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.906 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4886 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1565 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.6108 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.5144 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.4904 -DE/DX = 0.0 ! ! A13 A(3,4,17) 121.8226 -DE/DX = 0.0 ! ! A14 A(3,4,18) 122.9769 -DE/DX = 0.0 ! ! A15 A(17,4,18) 111.6134 -DE/DX = 0.0 ! ! A16 A(2,7,5) 116.9989 -DE/DX = 0.0 ! ! A17 A(2,7,10) 121.69 -DE/DX = 0.0 ! ! A18 A(5,7,10) 121.3077 -DE/DX = 0.0 ! ! A19 A(3,8,9) 121.6102 -DE/DX = 0.0 ! ! A20 A(3,8,11) 117.0029 -DE/DX = 0.0 ! ! A21 A(9,8,11) 121.3774 -DE/DX = 0.0 ! ! A22 A(8,9,10) 120.8227 -DE/DX = 0.0 ! ! A23 A(8,9,12) 121.5293 -DE/DX = 0.0 ! ! A24 A(10,9,12) 117.648 -DE/DX = 0.0 ! ! A25 A(7,10,9) 120.1831 -DE/DX = 0.0 ! ! A26 A(7,10,13) 121.8762 -DE/DX = 0.0 ! ! A27 A(9,10,13) 117.9406 -DE/DX = 0.0 ! ! A28 A(15,14,16) 128.7306 -DE/DX = 0.0 ! ! A29 A(1,15,14) 121.968 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -166.3812 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 5.789 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -61.7809 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 110.3893 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 22.5586 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) -165.2712 -DE/DX = 0.0 ! ! D7 D(2,1,15,14) 56.6198 -DE/DX = 0.0 ! ! D8 D(6,1,15,14) -179.499 -DE/DX = 0.0 ! ! D9 D(19,1,15,14) -66.9761 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 0.2211 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 173.1355 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -172.1271 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) 0.7873 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) 6.6223 -DE/DX = 0.0 ! ! D15 D(1,2,7,10) -174.0431 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) 179.0038 -DE/DX = 0.0 ! ! D17 D(3,2,7,10) -1.6616 -DE/DX = 0.0 ! ! D18 D(2,3,4,17) 174.7109 -DE/DX = 0.0 ! ! D19 D(2,3,4,18) -28.4494 -DE/DX = 0.0 ! ! D20 D(8,3,4,17) 2.0046 -DE/DX = 0.0 ! ! D21 D(8,3,4,18) 158.8444 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 0.5573 -DE/DX = 0.0 ! ! D23 D(2,3,8,11) 179.4498 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) 173.555 -DE/DX = 0.0 ! ! D25 D(4,3,8,11) -7.5525 -DE/DX = 0.0 ! ! D26 D(2,7,10,9) 1.1652 -DE/DX = 0.0 ! ! D27 D(2,7,10,13) -178.9544 -DE/DX = 0.0 ! ! D28 D(5,7,10,9) -179.5286 -DE/DX = 0.0 ! ! D29 D(5,7,10,13) 0.3518 -DE/DX = 0.0 ! ! D30 D(3,8,9,10) -1.1083 -DE/DX = 0.0 ! ! D31 D(3,8,9,12) 178.9417 -DE/DX = 0.0 ! ! D32 D(11,8,9,10) -179.9525 -DE/DX = 0.0 ! ! D33 D(11,8,9,12) 0.0975 -DE/DX = 0.0 ! ! D34 D(8,9,10,7) 0.2441 -DE/DX = 0.0 ! ! D35 D(8,9,10,13) -179.641 -DE/DX = 0.0 ! ! D36 D(12,9,10,7) -179.804 -DE/DX = 0.0 ! ! D37 D(12,9,10,13) 0.311 -DE/DX = 0.0 ! ! D38 D(16,14,15,1) 104.2191 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132058 1.324597 0.545470 2 6 0 0.882227 0.470549 0.198689 3 6 0 0.672304 -0.973482 0.178576 4 6 0 -0.540726 -1.528309 0.499241 5 1 0 2.272303 2.073083 -0.312559 6 1 0 -0.074341 2.391388 0.363312 7 6 0 2.142149 0.990272 -0.321231 8 6 0 1.752019 -1.805252 -0.347869 9 6 0 2.911970 -1.265390 -0.791874 10 6 0 3.114675 0.168293 -0.782070 11 1 0 1.590196 -2.882418 -0.350463 12 1 0 3.723333 -1.888451 -1.168620 13 1 0 4.061816 0.551645 -1.154891 14 16 0 -1.822920 -0.581251 -1.225972 15 8 0 -1.398938 0.793147 -1.013082 16 8 0 -3.085190 -1.182044 -0.935014 17 1 0 -0.725308 -2.590866 0.404758 18 1 0 -1.242703 -1.059784 1.181257 19 1 0 -0.990290 1.036190 1.141430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370558 0.000000 3 C 2.462270 1.459348 0.000000 4 C 2.882398 2.471955 1.371896 0.000000 5 H 2.660339 2.182156 3.476028 4.641356 0.000000 6 H 1.083770 2.152150 3.451660 3.949686 2.462694 7 C 2.456616 1.458709 2.503314 3.770178 1.090640 8 C 3.760818 2.496905 1.461086 2.459873 3.913237 9 C 4.214573 2.848606 2.458269 3.695567 3.432830 10 C 3.693329 2.457045 2.862110 4.228732 2.135007 11 H 4.633338 3.470616 2.183219 2.663913 5.002369 12 H 5.303378 3.937804 3.458451 4.592784 4.304890 13 H 4.590999 3.456667 3.948790 5.314674 2.495327 14 S 3.103108 3.233228 2.890111 2.348894 4.964944 15 O 2.077621 2.603109 2.971712 2.900484 3.950568 16 O 4.146814 4.444856 3.924581 2.941307 6.299685 17 H 3.962650 3.463942 2.149513 1.082601 5.590406 18 H 2.706109 2.796907 2.163347 1.085096 4.939799 19 H 1.083932 2.171412 2.780304 2.681636 3.719375 6 7 8 9 10 6 H 0.000000 7 C 2.710084 0.000000 8 C 4.631756 2.822740 0.000000 9 C 4.860508 2.429432 1.354280 0.000000 10 C 4.052638 1.354189 2.437261 1.447976 0.000000 11 H 5.576127 3.911934 1.089257 2.134645 3.437610 12 H 5.923358 3.391940 2.136968 1.090162 2.179468 13 H 4.774662 2.138342 3.397265 2.180721 1.087672 14 S 3.797359 4.360047 3.879360 4.803714 5.013852 15 O 2.490661 3.613421 4.137961 4.782305 4.562512 16 O 4.849771 5.693922 4.912405 5.999447 6.347057 17 H 5.024772 4.644773 2.705696 4.051988 4.875140 18 H 3.734260 4.232898 3.444171 4.604001 4.934529 19 H 1.811351 3.457406 4.220434 4.925705 4.615608 11 12 13 14 15 11 H 0.000000 12 H 2.491511 0.000000 13 H 4.306832 2.463499 0.000000 14 S 4.208473 5.698507 5.993215 0.000000 15 O 4.783698 5.783841 5.467931 1.453978 0.000000 16 O 5.009211 6.849056 7.357562 1.427912 2.598253 17 H 2.452941 4.770672 5.935018 2.811154 3.730361 18 H 3.700470 5.556089 6.015997 2.521984 2.876263 19 H 4.923428 6.009001 5.570606 2.985629 2.206351 16 17 18 19 16 O 0.000000 17 H 3.057582 0.000000 18 H 2.808614 1.793003 0.000000 19 H 3.690635 3.710584 2.111494 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 -0.042534 1.766332 0.850360 2 6 0 0.885641 0.815690 0.513906 3 6 0 0.584456 -0.606049 0.646727 4 6 0 -0.632045 -1.043545 1.105882 5 1 0 2.329135 2.264478 -0.247109 6 1 0 0.067597 2.805683 0.563696 7 6 0 2.130913 1.197055 -0.143126 8 6 0 1.564994 -1.555342 0.125035 9 6 0 2.718041 -1.140134 -0.451298 10 6 0 3.010583 0.270901 -0.592845 11 1 0 1.336097 -2.614394 0.236811 12 1 0 3.456483 -1.849819 -0.824797 13 1 0 3.947668 0.551917 -1.068169 14 16 0 -1.983945 -0.168731 -0.604197 15 8 0 -1.458998 1.186266 -0.554511 16 8 0 -3.254662 -0.651130 -0.166587 17 1 0 -0.889896 -2.094784 1.126687 18 1 0 -1.247351 -0.467485 1.789247 19 1 0 -0.867639 1.593560 1.531727 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111932 0.6909121 0.5919978 ********************************************************************** 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 -- -1.16871 -1.10167 -1.08051 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90567 -0.84891 -0.77590 -0.74766 -0.71676 Alpha occ. eigenvalues -- -0.63685 -0.61355 -0.59375 -0.56139 -0.54490 Alpha occ. eigenvalues -- -0.54015 -0.53152 -0.51860 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48164 -0.45780 -0.44364 -0.43623 -0.42759 Alpha occ. eigenvalues -- -0.40140 -0.38041 -0.34387 -0.31285 Alpha virt. eigenvalues -- -0.03885 -0.01310 0.02283 0.03065 0.04072 Alpha virt. eigenvalues -- 0.08865 0.10092 0.13864 0.14010 0.15606 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18549 0.18985 0.20314 Alpha virt. eigenvalues -- 0.20570 0.20983 0.21086 0.21237 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23448 0.27920 0.28860 Alpha virt. eigenvalues -- 0.29450 0.29984 0.33105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.089021 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142629 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795377 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.543560 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856687 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852260 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.069737 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.259868 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.055040 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.221177 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839403 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858728 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845507 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.801746 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638955 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633270 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823295 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821387 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.852352 Mulliken charges: 1 1 C -0.089021 2 C -0.142629 3 C 0.204623 4 C -0.543560 5 H 0.143313 6 H 0.147740 7 C -0.069737 8 C -0.259868 9 C -0.055040 10 C -0.221177 11 H 0.160597 12 H 0.141272 13 H 0.154493 14 S 1.198254 15 O -0.638955 16 O -0.633270 17 H 0.176705 18 H 0.178613 19 H 0.147648 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.206368 2 C -0.142629 3 C 0.204623 4 C -0.188242 7 C 0.073576 8 C -0.099271 9 C 0.086232 10 C -0.066685 14 S 1.198254 15 O -0.638955 16 O -0.633270 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8225 Y= 0.5581 Z= -0.3831 Tot= 2.9025 N-N= 3.373202214633D+02 E-N=-6.031577906458D+02 KE=-3.430462443474D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FTS|RPM6|ZDO|C8H8O2S1|EM2815|06-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.1320582861,1.3245965644,0.5 45470325|C,0.8822270276,0.4705488371,0.1986888|C,0.6723035506,-0.97348 20197,0.1785757595|C,-0.5407258691,-1.5283092402,0.4992411948|H,2.2723 034547,2.0730832377,-0.3125594567|H,-0.0743411137,2.3913883443,0.36331 17488|C,2.1421486294,0.9902717643,-0.3212313686|C,1.7520194915,-1.8052 518786,-0.3478690809|C,2.9119699858,-1.2653904967,-0.7918735044|C,3.11 46752826,0.168293292,-0.7820701195|H,1.5901955659,-2.8824178188,-0.350 4628856|H,3.72333287,-1.8884508953,-1.1686203967|H,4.061816268,0.55164 4745,-1.1548914513|S,-1.8229199382,-0.5812512957,-1.2259724695|O,-1.39 89383409,0.793146864,-1.0130824239|O,-3.0851897686,-1.1820440203,-0.93 50140066|H,-0.7253080591,-2.5908659493,0.4047581602|H,-1.2427029621,-1 .0597839867,1.1812574385|H,-0.9902901485,1.0361901823,1.1414297368||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0037276|RMSD=8.236e-009|RMSF=2. 552e-005|Dipole=1.1003755,0.3022818,-0.0424503|PG=C01 [X(C8H8O2S1)]||@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 16 minutes 51.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 14:35:58 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1320582861,1.3245965644,0.545470325 C,0,0.8822270276,0.4705488371,0.1986888 C,0,0.6723035506,-0.9734820197,0.1785757595 C,0,-0.5407258691,-1.5283092402,0.4992411948 H,0,2.2723034547,2.0730832377,-0.3125594567 H,0,-0.0743411137,2.3913883443,0.3633117488 C,0,2.1421486294,0.9902717643,-0.3212313686 C,0,1.7520194915,-1.8052518786,-0.3478690809 C,0,2.9119699858,-1.2653904967,-0.7918735044 C,0,3.1146752826,0.168293292,-0.7820701195 H,0,1.5901955659,-2.8824178188,-0.3504628856 H,0,3.72333287,-1.8884508953,-1.1686203967 H,0,4.061816268,0.551644745,-1.1548914513 S,0,-1.8229199382,-0.5812512957,-1.2259724695 O,0,-1.3989383409,0.793146864,-1.0130824239 O,0,-3.0851897686,-1.1820440203,-0.9350140066 H,0,-0.7253080591,-2.5908659493,0.4047581602 H,0,-1.2427029621,-1.0597839867,1.1812574385 H,0,-0.9902901485,1.0361901823,1.1414297368 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3706 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0838 calculate D2E/DX2 analytically ! ! R3 R(1,15) 2.0776 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0839 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4593 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4587 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.0826 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0851 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.3542 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3543 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.0893 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.448 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.0902 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0877 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.454 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.1026 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 95.8578 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 124.0053 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 99.1011 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 113.3586 calculate D2E/DX2 analytically ! ! A6 A(15,1,19) 82.0437 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.906 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.4886 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.1565 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.6108 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.5144 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.4904 calculate D2E/DX2 analytically ! ! A13 A(3,4,17) 121.8226 calculate D2E/DX2 analytically ! ! A14 A(3,4,18) 122.9769 calculate D2E/DX2 analytically ! ! A15 A(17,4,18) 111.6134 calculate D2E/DX2 analytically ! ! A16 A(2,7,5) 116.9989 calculate D2E/DX2 analytically ! ! A17 A(2,7,10) 121.69 calculate D2E/DX2 analytically ! ! A18 A(5,7,10) 121.3077 calculate D2E/DX2 analytically ! ! A19 A(3,8,9) 121.6102 calculate D2E/DX2 analytically ! ! A20 A(3,8,11) 117.0029 calculate D2E/DX2 analytically ! ! A21 A(9,8,11) 121.3774 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 120.8227 calculate D2E/DX2 analytically ! ! A23 A(8,9,12) 121.5293 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 117.648 calculate D2E/DX2 analytically ! ! A25 A(7,10,9) 120.1831 calculate D2E/DX2 analytically ! ! A26 A(7,10,13) 121.8762 calculate D2E/DX2 analytically ! ! A27 A(9,10,13) 117.9406 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 128.7306 calculate D2E/DX2 analytically ! ! A29 A(1,15,14) 121.968 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -166.3812 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 5.789 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -61.7809 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 110.3893 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 22.5586 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,7) -165.2712 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,14) 56.6198 calculate D2E/DX2 analytically ! ! D8 D(6,1,15,14) -179.499 calculate D2E/DX2 analytically ! ! D9 D(19,1,15,14) -66.9761 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 0.2211 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) 173.1355 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) -172.1271 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) 0.7873 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) 6.6223 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,10) -174.0431 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) 179.0038 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,10) -1.6616 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,17) 174.7109 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,18) -28.4494 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,17) 2.0046 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,18) 158.8444 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,9) 0.5573 calculate D2E/DX2 analytically ! ! D23 D(2,3,8,11) 179.4498 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,9) 173.555 calculate D2E/DX2 analytically ! ! D25 D(4,3,8,11) -7.5525 calculate D2E/DX2 analytically ! ! D26 D(2,7,10,9) 1.1652 calculate D2E/DX2 analytically ! ! D27 D(2,7,10,13) -178.9544 calculate D2E/DX2 analytically ! ! D28 D(5,7,10,9) -179.5286 calculate D2E/DX2 analytically ! ! D29 D(5,7,10,13) 0.3518 calculate D2E/DX2 analytically ! ! D30 D(3,8,9,10) -1.1083 calculate D2E/DX2 analytically ! ! D31 D(3,8,9,12) 178.9417 calculate D2E/DX2 analytically ! ! D32 D(11,8,9,10) -179.9525 calculate D2E/DX2 analytically ! ! D33 D(11,8,9,12) 0.0975 calculate D2E/DX2 analytically ! ! D34 D(8,9,10,7) 0.2441 calculate D2E/DX2 analytically ! ! D35 D(8,9,10,13) -179.641 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,7) -179.804 calculate D2E/DX2 analytically ! ! D37 D(12,9,10,13) 0.311 calculate D2E/DX2 analytically ! ! D38 D(16,14,15,1) 104.2191 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 -0.132058 1.324597 0.545470 2 6 0 0.882227 0.470549 0.198689 3 6 0 0.672304 -0.973482 0.178576 4 6 0 -0.540726 -1.528309 0.499241 5 1 0 2.272303 2.073083 -0.312559 6 1 0 -0.074341 2.391388 0.363312 7 6 0 2.142149 0.990272 -0.321231 8 6 0 1.752019 -1.805252 -0.347869 9 6 0 2.911970 -1.265390 -0.791874 10 6 0 3.114675 0.168293 -0.782070 11 1 0 1.590196 -2.882418 -0.350463 12 1 0 3.723333 -1.888451 -1.168620 13 1 0 4.061816 0.551645 -1.154891 14 16 0 -1.822920 -0.581251 -1.225972 15 8 0 -1.398938 0.793147 -1.013082 16 8 0 -3.085190 -1.182044 -0.935014 17 1 0 -0.725308 -2.590866 0.404758 18 1 0 -1.242703 -1.059784 1.181257 19 1 0 -0.990290 1.036190 1.141430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370558 0.000000 3 C 2.462270 1.459348 0.000000 4 C 2.882398 2.471955 1.371896 0.000000 5 H 2.660339 2.182156 3.476028 4.641356 0.000000 6 H 1.083770 2.152150 3.451660 3.949686 2.462694 7 C 2.456616 1.458709 2.503314 3.770178 1.090640 8 C 3.760818 2.496905 1.461086 2.459873 3.913237 9 C 4.214573 2.848606 2.458269 3.695567 3.432830 10 C 3.693329 2.457045 2.862110 4.228732 2.135007 11 H 4.633338 3.470616 2.183219 2.663913 5.002369 12 H 5.303378 3.937804 3.458451 4.592784 4.304890 13 H 4.590999 3.456667 3.948790 5.314674 2.495327 14 S 3.103108 3.233228 2.890111 2.348894 4.964944 15 O 2.077621 2.603109 2.971712 2.900484 3.950568 16 O 4.146814 4.444856 3.924581 2.941307 6.299685 17 H 3.962650 3.463942 2.149513 1.082601 5.590406 18 H 2.706109 2.796907 2.163347 1.085096 4.939799 19 H 1.083932 2.171412 2.780304 2.681636 3.719375 6 7 8 9 10 6 H 0.000000 7 C 2.710084 0.000000 8 C 4.631756 2.822740 0.000000 9 C 4.860508 2.429432 1.354280 0.000000 10 C 4.052638 1.354189 2.437261 1.447976 0.000000 11 H 5.576127 3.911934 1.089257 2.134645 3.437610 12 H 5.923358 3.391940 2.136968 1.090162 2.179468 13 H 4.774662 2.138342 3.397265 2.180721 1.087672 14 S 3.797359 4.360047 3.879360 4.803714 5.013852 15 O 2.490661 3.613421 4.137961 4.782305 4.562512 16 O 4.849771 5.693922 4.912405 5.999447 6.347057 17 H 5.024772 4.644773 2.705696 4.051988 4.875140 18 H 3.734260 4.232898 3.444171 4.604001 4.934529 19 H 1.811351 3.457406 4.220434 4.925705 4.615608 11 12 13 14 15 11 H 0.000000 12 H 2.491511 0.000000 13 H 4.306832 2.463499 0.000000 14 S 4.208473 5.698507 5.993215 0.000000 15 O 4.783698 5.783841 5.467931 1.453978 0.000000 16 O 5.009211 6.849056 7.357562 1.427912 2.598253 17 H 2.452941 4.770672 5.935018 2.811154 3.730361 18 H 3.700470 5.556089 6.015997 2.521984 2.876263 19 H 4.923428 6.009001 5.570606 2.985629 2.206351 16 17 18 19 16 O 0.000000 17 H 3.057582 0.000000 18 H 2.808614 1.793003 0.000000 19 H 3.690635 3.710584 2.111494 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 -0.042534 1.766332 0.850360 2 6 0 0.885641 0.815690 0.513906 3 6 0 0.584456 -0.606049 0.646727 4 6 0 -0.632045 -1.043545 1.105882 5 1 0 2.329135 2.264478 -0.247109 6 1 0 0.067597 2.805683 0.563696 7 6 0 2.130913 1.197055 -0.143126 8 6 0 1.564994 -1.555342 0.125035 9 6 0 2.718041 -1.140134 -0.451298 10 6 0 3.010583 0.270901 -0.592845 11 1 0 1.336097 -2.614394 0.236811 12 1 0 3.456483 -1.849819 -0.824797 13 1 0 3.947668 0.551917 -1.068169 14 16 0 -1.983945 -0.168731 -0.604197 15 8 0 -1.458998 1.186266 -0.554511 16 8 0 -3.254662 -0.651130 -0.166587 17 1 0 -0.889896 -2.094784 1.126687 18 1 0 -1.247351 -0.467485 1.789247 19 1 0 -0.867639 1.593560 1.531727 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111932 0.6909121 0.5919978 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 337.3202214633 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 TS.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) = -0.372758591038E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.13D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.97D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.02D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.19D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16871 -1.10167 -1.08051 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90567 -0.84891 -0.77590 -0.74766 -0.71676 Alpha occ. eigenvalues -- -0.63685 -0.61355 -0.59375 -0.56139 -0.54490 Alpha occ. eigenvalues -- -0.54015 -0.53152 -0.51860 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48164 -0.45780 -0.44364 -0.43623 -0.42759 Alpha occ. eigenvalues -- -0.40140 -0.38041 -0.34387 -0.31285 Alpha virt. eigenvalues -- -0.03885 -0.01310 0.02283 0.03065 0.04072 Alpha virt. eigenvalues -- 0.08865 0.10092 0.13864 0.14010 0.15606 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18549 0.18985 0.20314 Alpha virt. eigenvalues -- 0.20570 0.20983 0.21086 0.21237 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23448 0.27920 0.28860 Alpha virt. eigenvalues -- 0.29450 0.29984 0.33105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.089021 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142629 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795377 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.543560 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856687 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852260 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.069737 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.259868 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.055040 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.221177 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839403 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858728 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845507 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.801746 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638955 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633270 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823295 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821387 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.852352 Mulliken charges: 1 1 C -0.089021 2 C -0.142629 3 C 0.204623 4 C -0.543560 5 H 0.143313 6 H 0.147740 7 C -0.069737 8 C -0.259868 9 C -0.055040 10 C -0.221177 11 H 0.160597 12 H 0.141272 13 H 0.154493 14 S 1.198254 15 O -0.638955 16 O -0.633270 17 H 0.176705 18 H 0.178613 19 H 0.147648 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.206368 2 C -0.142629 3 C 0.204623 4 C -0.188242 7 C 0.073576 8 C -0.099271 9 C 0.086232 10 C -0.066685 14 S 1.198254 15 O -0.638955 16 O -0.633270 APT charges: 1 1 C 0.039526 2 C -0.430209 3 C 0.489312 4 C -0.885939 5 H 0.161257 6 H 0.185698 7 C 0.039211 8 C -0.408006 9 C 0.118813 10 C -0.439107 11 H 0.183937 12 H 0.172885 13 H 0.201008 14 S 1.400070 15 O -0.536507 16 O -0.835973 17 H 0.227739 18 H 0.186840 19 H 0.129427 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.354652 2 C -0.430209 3 C 0.489312 4 C -0.471361 7 C 0.200468 8 C -0.224069 9 C 0.291697 10 C -0.238099 14 S 1.400070 15 O -0.536507 16 O -0.835973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8225 Y= 0.5581 Z= -0.3831 Tot= 2.9025 N-N= 3.373202214633D+02 E-N=-6.031577906604D+02 KE=-3.430462443620D+01 Exact polarizability: 159.970 11.126 117.253 -17.458 0.055 47.198 Approx polarizability: 127.255 14.938 106.592 -18.821 -1.842 37.937 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 --- -351.6678 -1.3614 -0.2459 -0.0560 0.5704 0.9136 Low frequencies --- 2.0458 66.1547 96.0024 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.3907370 37.4171180 41.2622111 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 -- -351.6678 66.1546 96.0024 Red. masses -- 7.2477 7.5062 5.8479 Frc consts -- 0.5281 0.0194 0.0318 IR Inten -- 33.4624 3.0358 0.9190 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 2 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 5 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 6 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 7 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 8 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 9 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 10 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 11 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 12 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 15 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.16 16 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.02 17 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.05 -0.07 -0.18 18 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 19 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 4 5 6 A A A Frequencies -- 107.7689 158.5136 218.3474 Red. masses -- 5.0020 13.1461 5.5415 Frc consts -- 0.0342 0.1946 0.1557 IR Inten -- 3.9704 6.9508 38.9906 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.10 -0.12 -0.08 -0.03 0.05 -0.18 -0.11 -0.22 2 6 0.06 0.06 -0.06 -0.11 -0.03 -0.01 -0.09 -0.09 -0.07 3 6 -0.03 0.08 -0.08 -0.10 -0.04 -0.05 0.05 -0.10 0.06 4 6 -0.03 0.14 -0.02 -0.11 -0.04 -0.13 0.18 -0.13 0.32 5 1 0.29 -0.03 0.22 -0.12 -0.04 -0.06 -0.09 -0.02 0.07 6 1 0.11 0.08 -0.17 -0.04 -0.01 0.13 -0.22 -0.13 -0.33 7 6 0.17 -0.01 0.11 -0.11 -0.04 -0.02 -0.06 -0.03 0.03 8 6 -0.13 0.02 -0.16 -0.07 -0.05 0.03 0.03 -0.05 -0.09 9 6 -0.04 -0.05 -0.04 -0.05 -0.05 0.08 0.02 0.01 -0.06 10 6 0.14 -0.07 0.16 -0.09 -0.05 0.04 0.03 0.02 0.10 11 1 -0.27 0.04 -0.32 -0.07 -0.05 0.05 0.02 -0.06 -0.21 12 1 -0.11 -0.09 -0.08 -0.01 -0.05 0.16 0.01 0.05 -0.16 13 1 0.24 -0.12 0.33 -0.08 -0.04 0.04 0.08 0.07 0.25 14 16 -0.03 -0.01 0.06 0.11 0.14 -0.18 0.01 0.13 0.06 15 8 -0.16 0.04 0.10 -0.12 0.22 -0.12 -0.04 0.13 -0.09 16 8 0.03 -0.25 -0.04 0.47 -0.23 0.49 0.04 0.00 -0.08 17 1 -0.07 0.15 0.02 -0.16 -0.04 -0.20 0.18 -0.13 0.37 18 1 0.06 0.17 0.05 -0.17 -0.08 -0.15 0.15 -0.08 0.22 19 1 0.06 0.16 -0.12 -0.11 -0.06 0.00 -0.12 -0.06 -0.13 7 8 9 A A A Frequencies -- 239.3279 292.0006 303.9988 Red. masses -- 3.7014 10.5750 10.8777 Frc consts -- 0.1249 0.5312 0.5923 IR Inten -- 8.2550 42.2284 109.5387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 2 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 3 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 4 6 0.00 0.00 -0.08 -0.09 -0.06 -0.18 -0.05 -0.12 -0.18 5 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 6 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 7 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 8 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 9 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 10 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 11 1 0.22 0.00 0.38 0.04 0.00 0.04 0.10 -0.03 0.16 12 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.01 0.00 13 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 14 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.21 15 8 -0.05 0.03 -0.01 0.27 0.00 -0.39 -0.46 0.19 -0.20 16 8 -0.02 -0.06 0.02 0.00 -0.31 -0.11 -0.01 0.22 -0.09 17 1 0.00 0.00 -0.17 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 18 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 19 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 10 11 12 A A A Frequencies -- 348.0301 419.6387 436.6210 Red. masses -- 2.7380 2.6532 2.5816 Frc consts -- 0.1954 0.2753 0.2900 IR Inten -- 15.5809 4.4371 8.3547 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.21 -0.11 -0.13 -0.01 0.09 -0.09 -0.02 -0.03 2 6 -0.06 0.02 0.02 0.00 0.15 -0.06 0.08 0.07 0.15 3 6 -0.05 0.01 0.04 0.06 0.15 0.03 0.03 0.07 0.00 4 6 0.03 -0.24 -0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 5 1 -0.05 -0.01 -0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 6 1 0.29 0.14 -0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 7 6 -0.04 -0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 8 6 -0.03 0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 9 6 -0.03 0.01 0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 10 6 -0.02 0.01 0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.12 11 1 -0.04 0.03 -0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 12 1 -0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 13 1 -0.01 0.01 0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 16 0.00 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 15 8 0.05 -0.04 0.10 0.01 0.00 -0.03 -0.02 0.01 0.00 16 8 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 17 1 0.21 -0.29 -0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 18 1 -0.14 -0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.16 0.11 19 1 0.06 0.48 -0.10 -0.04 -0.28 0.13 -0.11 -0.08 -0.06 13 14 15 A A A Frequencies -- 448.2897 489.4105 558.2199 Red. masses -- 2.8234 4.8016 6.7807 Frc consts -- 0.3343 0.6776 1.2449 IR Inten -- 7.5834 0.5210 1.3779 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 0.12 -0.08 -0.09 2 6 0.10 -0.03 0.19 -0.15 0.07 0.10 0.16 -0.02 -0.06 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 0.15 -0.05 -0.05 4 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 0.15 0.00 -0.09 5 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 0.01 0.33 -0.05 6 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 0.07 -0.09 -0.12 7 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 0.03 0.35 -0.02 8 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 -0.12 -0.33 0.05 9 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 -0.25 0.04 0.13 10 6 0.07 0.02 0.08 -0.17 -0.08 0.11 -0.24 0.08 0.12 11 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 -0.13 -0.31 0.00 12 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 -0.10 0.22 0.05 13 1 0.09 0.03 0.13 -0.18 0.08 0.14 -0.18 -0.17 0.07 14 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 15 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 -0.01 0.01 16 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 17 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 0.13 0.00 -0.11 18 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 0.15 0.01 -0.10 19 1 0.07 0.08 0.05 -0.15 0.41 0.00 0.14 -0.10 -0.08 16 17 18 A A A Frequencies -- 707.7106 712.7207 747.5733 Red. masses -- 1.4352 1.7087 1.1256 Frc consts -- 0.4235 0.5114 0.3706 IR Inten -- 21.3267 0.8062 7.4808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 0.01 2 6 0.06 0.01 0.11 -0.07 0.00 -0.13 0.02 0.01 0.05 3 6 -0.05 0.01 -0.10 0.07 -0.01 0.16 -0.03 0.00 -0.05 4 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 -0.04 -0.04 5 1 -0.17 0.00 -0.37 0.04 0.00 0.08 -0.05 0.00 -0.10 6 1 0.31 0.08 0.42 0.23 0.11 0.45 -0.15 -0.05 -0.24 7 6 0.01 0.00 -0.02 0.02 0.00 0.03 0.01 0.00 0.01 8 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.01 0.01 9 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 0.01 10 6 0.03 0.00 0.04 -0.01 0.00 -0.03 0.01 0.00 0.01 11 1 0.05 0.01 0.13 -0.23 -0.01 -0.49 -0.04 0.01 -0.08 12 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.13 -0.05 0.00 -0.09 13 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 -0.05 -0.01 -0.10 14 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 15 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.05 -0.02 0.14 0.10 -0.02 0.15 0.28 -0.09 0.62 18 1 0.02 0.03 -0.01 -0.23 0.07 -0.28 -0.29 0.19 -0.47 19 1 -0.40 -0.08 -0.52 -0.21 -0.09 -0.28 0.13 0.04 0.18 19 20 21 A A A Frequencies -- 813.8215 822.3727 855.4914 Red. masses -- 1.2840 5.2542 2.8853 Frc consts -- 0.5011 2.0936 1.2441 IR Inten -- 51.7595 5.3026 28.7117 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 2 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 4 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 5 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 6 1 -0.10 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 7 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 8 6 0.04 0.01 0.05 -0.09 -0.19 0.06 0.06 -0.14 -0.04 9 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 10 6 0.00 -0.01 0.07 0.29 0.09 -0.13 0.05 0.01 -0.02 11 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 12 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 14 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 15 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 17 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 18 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 19 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 22 23 24 A A A Frequencies -- 893.3601 897.8554 945.5216 Red. masses -- 4.4582 1.6006 1.5378 Frc consts -- 2.0963 0.7603 0.8100 IR Inten -- 84.2788 16.3152 6.2792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.11 0.02 0.00 -0.03 0.00 0.06 0.04 -0.06 2 6 0.04 0.06 0.05 0.03 0.00 0.06 0.02 0.00 -0.01 3 6 -0.02 -0.05 0.00 -0.04 0.01 -0.08 0.03 -0.02 0.02 4 6 -0.10 -0.08 0.04 0.02 -0.01 0.00 0.05 -0.11 -0.05 5 1 0.25 0.07 0.09 0.22 0.00 0.42 -0.10 -0.04 -0.12 6 1 0.05 0.17 0.30 0.03 -0.06 -0.10 -0.24 0.12 0.20 7 6 0.06 0.09 -0.07 -0.04 0.00 -0.07 -0.03 -0.04 0.05 8 6 0.06 -0.12 0.03 0.04 0.04 0.11 -0.02 0.10 0.03 9 6 0.04 -0.01 0.00 0.03 0.00 0.07 -0.03 0.02 -0.01 10 6 0.01 0.00 -0.07 -0.04 0.00 -0.06 -0.04 -0.02 0.00 11 1 -0.03 -0.13 -0.33 -0.31 0.04 -0.53 -0.08 0.09 -0.03 12 1 0.08 0.06 -0.08 -0.20 -0.03 -0.33 -0.02 -0.06 0.18 13 1 0.21 -0.10 0.26 0.16 -0.01 0.32 0.00 0.03 0.11 14 16 0.01 -0.09 -0.05 0.00 0.02 0.01 0.00 -0.01 0.00 15 8 0.10 0.29 -0.03 -0.02 -0.05 0.01 0.01 0.02 0.00 16 8 -0.19 -0.09 0.06 0.04 0.02 -0.01 -0.01 -0.01 0.00 17 1 -0.03 -0.09 0.35 -0.10 0.02 -0.02 -0.42 0.05 0.18 18 1 0.14 -0.12 0.31 0.15 0.07 0.06 0.46 0.40 -0.05 19 1 0.05 0.10 0.16 -0.08 0.04 -0.08 0.17 -0.38 0.02 25 26 27 A A A Frequencies -- 955.6770 962.5973 985.7036 Red. masses -- 1.5444 1.5124 1.6818 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 2.9987 1.4742 3.7802 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 -0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 2 6 0.03 0.01 0.01 0.03 0.01 0.04 0.01 0.00 0.02 3 6 -0.03 0.01 -0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.02 0.08 0.03 0.00 0.01 0.00 -0.01 0.01 0.00 5 1 -0.21 -0.06 -0.17 0.23 -0.03 0.55 0.13 -0.01 0.27 6 1 -0.34 0.14 0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 7 6 -0.03 -0.08 0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 8 6 0.04 -0.08 0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 9 6 0.00 0.02 -0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 10 6 -0.03 0.02 -0.05 0.02 0.00 0.07 0.06 0.00 0.12 11 1 -0.04 -0.08 -0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 12 1 0.10 0.11 0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 13 1 0.10 0.15 0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 16 8 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 17 1 0.31 -0.04 -0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 18 1 -0.26 -0.27 0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 19 1 0.21 -0.45 0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 28 29 30 A A A Frequencies -- 1040.5792 1058.0854 1106.4085 Red. masses -- 1.3833 1.2667 1.7926 Frc consts -- 0.8825 0.8356 1.2929 IR Inten -- 122.6312 19.8848 4.0098 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 3 6 -0.02 0.00 -0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.08 -0.01 0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 5 1 -0.04 -0.01 -0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 6 1 -0.06 -0.04 -0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 7 6 -0.01 -0.01 0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 8 6 0.01 0.01 0.02 0.00 0.00 0.00 0.03 0.06 -0.01 9 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 0.16 0.02 10 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 11 1 -0.07 0.02 -0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 12 1 -0.01 -0.02 0.03 0.00 0.01 0.00 0.07 0.29 -0.03 13 1 -0.01 0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 16 0.03 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 15 8 0.03 0.05 0.01 0.02 0.03 0.02 0.00 0.00 0.00 16 8 -0.07 -0.03 0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 17 1 -0.31 0.08 -0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 18 1 -0.43 0.20 -0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 19 1 -0.07 -0.02 -0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 31 32 33 A A A Frequencies -- 1166.9294 1178.4548 1194.4517 Red. masses -- 1.3703 11.5071 1.0587 Frc consts -- 1.0994 9.4155 0.8899 IR Inten -- 12.0289 266.7373 1.8273 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 2 6 0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 5 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 6 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.01 0.01 7 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 8 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 9 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 -0.29 0.02 0.15 -0.11 0.02 0.07 -0.24 0.08 0.12 12 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 13 1 -0.13 0.53 0.07 -0.05 0.21 0.03 0.14 -0.63 -0.08 14 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 15 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 16 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 17 1 -0.18 0.01 0.07 -0.03 0.01 0.26 -0.02 0.01 0.00 18 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 19 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 34 35 36 A A A Frequencies -- 1271.4608 1301.9372 1322.6071 Red. masses -- 1.3233 1.1477 1.2029 Frc consts -- 1.2604 1.1462 1.2398 IR Inten -- 1.0071 27.1011 23.0238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.00 -0.01 0.01 -0.01 0.01 0.01 2 6 0.06 0.07 -0.04 0.03 0.04 -0.02 -0.04 0.03 0.02 3 6 -0.04 0.10 0.03 0.05 0.03 -0.02 -0.03 0.06 0.02 4 6 -0.01 -0.03 0.00 0.03 0.00 -0.01 -0.02 -0.02 0.00 5 1 -0.57 0.11 0.29 -0.12 0.00 0.06 0.21 -0.05 -0.11 6 1 0.10 -0.04 -0.03 0.15 -0.04 -0.09 0.52 -0.14 -0.33 7 6 0.00 -0.03 0.00 -0.03 -0.03 0.02 -0.04 0.00 0.02 8 6 -0.01 -0.03 0.01 0.03 -0.02 -0.01 0.02 -0.04 -0.01 9 6 -0.01 -0.03 0.00 0.00 0.04 0.00 0.02 -0.02 -0.01 10 6 -0.01 -0.02 0.00 -0.01 0.00 0.01 0.01 0.06 -0.01 11 1 0.60 -0.19 -0.30 -0.06 0.01 0.03 0.07 -0.05 -0.04 12 1 0.05 0.05 -0.03 -0.13 -0.15 0.06 -0.08 -0.14 0.04 13 1 -0.03 0.08 0.02 0.02 -0.16 -0.01 0.08 -0.23 -0.04 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 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 1 -0.05 -0.01 0.00 -0.57 0.16 0.36 0.10 -0.04 -0.07 18 1 0.11 0.13 -0.01 -0.33 -0.51 0.10 0.11 0.16 -0.02 19 1 -0.01 0.08 0.01 0.01 -0.09 -0.01 0.12 -0.61 0.01 37 38 39 A A A Frequencies -- 1359.6964 1382.1956 1448.1681 Red. masses -- 1.9052 1.9551 6.5215 Frc consts -- 2.0753 2.2007 8.0582 IR Inten -- 7.1975 14.5815 16.7745 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.00 -0.02 2 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 5 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 6 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 7 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 8 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 9 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 10 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 11 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 12 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.01 -0.01 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 1 0.11 -0.08 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 18 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 19 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 40 41 42 A A A Frequencies -- 1572.6064 1650.9417 1658.7012 Red. masses -- 8.3331 9.6264 9.8559 Frc consts -- 12.1422 15.4588 15.9766 IR Inten -- 140.5287 98.7164 17.9546 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.24 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 2 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.07 0.09 0.02 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 0.18 0.06 -0.08 5 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 6 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 7 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 8 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 9 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 10 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 11 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.03 12 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 15 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 18 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.09 -0.07 -0.04 19 1 0.22 0.06 0.05 0.19 0.06 -0.08 0.06 0.02 -0.03 43 44 45 A A A Frequencies -- 1734.1957 2707.7557 2709.9051 Red. masses -- 9.6142 1.0962 1.0939 Frc consts -- 17.0356 4.7355 4.7331 IR Inten -- 48.7365 34.7389 63.7051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 2 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.02 0.01 -0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 5 1 0.11 0.14 -0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 6 1 0.01 0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 7 6 -0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.04 0.18 0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 12 1 0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 13 1 0.09 0.25 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 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 1 0.00 0.02 0.00 0.02 0.08 0.00 0.16 0.52 -0.03 18 1 0.02 0.01 0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 19 1 -0.01 0.01 -0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 46 47 48 A A A Frequencies -- 2743.8918 2746.8313 2756.4870 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7992 IR Inten -- 62.5684 50.1283 71.4906 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 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 6 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 7 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 8 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 9 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 10 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 11 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 12 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 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 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 18 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 19 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 49 50 51 A A A Frequencies -- 2761.1681 2765.5520 2775.9619 Red. masses -- 1.0565 1.0747 1.0549 Frc consts -- 4.7459 4.8427 4.7894 IR Inten -- 225.1918 209.8839 111.8944 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 5 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 6 1 0.07 0.70 -0.19 0.02 0.21 -0.06 -0.02 -0.17 0.05 7 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 9 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 10 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 11 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 12 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 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 1 0.03 0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 18 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 19 1 -0.44 -0.10 0.36 -0.13 -0.03 0.11 0.10 0.02 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 16 and mass 31.97207 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 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 -- 897.348512612.114043048.56057 X 0.99981 -0.00228 -0.01922 Y 0.00237 0.99998 0.00494 Z 0.01921 -0.00499 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.03316 0.02841 Rotational constants (GHZ): 2.01119 0.69091 0.59200 1 imaginary frequencies ignored. Zero-point vibrational energy 346305.2 (Joules/Mol) 82.76892 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.18 138.13 155.06 228.07 314.15 (Kelvin) 344.34 420.12 437.39 500.74 603.77 628.20 644.99 704.15 803.15 1018.24 1025.44 1075.59 1170.91 1183.21 1230.86 1285.34 1291.81 1360.39 1375.00 1384.96 1418.21 1497.16 1522.35 1591.87 1678.95 1695.53 1718.55 1829.35 1873.19 1902.93 1956.30 1988.67 2083.59 2262.63 2375.33 2386.50 2495.12 3895.85 3898.94 3947.84 3952.07 3965.97 3972.70 3979.01 3993.99 Zero-point correction= 0.131901 (Hartree/Particle) Thermal correction to Energy= 0.142127 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095808 Sum of electronic and zero-point Energies= 0.128173 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.222 99.472 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.409 32.260 27.860 Vibration 1 0.598 1.970 4.265 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.567 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.462 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.390 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.853602D-44 -44.068745 -101.472035 Total V=0 0.399229D+17 16.601222 38.225726 Vib (Bot) 0.104201D-57 -57.982129 -133.508787 Vib (Bot) 1 0.311917D+01 0.494039 1.137567 Vib (Bot) 2 0.213935D+01 0.330283 0.760504 Vib (Bot) 3 0.190136D+01 0.279065 0.642572 Vib (Bot) 4 0.127596D+01 0.105838 0.243702 Vib (Bot) 5 0.906539D+00 -0.042614 -0.098122 Vib (Bot) 6 0.819548D+00 -0.086425 -0.199002 Vib (Bot) 7 0.654191D+00 -0.184295 -0.424356 Vib (Bot) 8 0.624169D+00 -0.204698 -0.471334 Vib (Bot) 9 0.530802D+00 -0.275068 -0.633367 Vib (Bot) 10 0.418546D+00 -0.378257 -0.870970 Vib (Bot) 11 0.396992D+00 -0.401218 -0.923839 Vib (Bot) 12 0.383067D+00 -0.416725 -0.959545 Vib (Bot) 13 0.338961D+00 -0.469850 -1.081869 Vib (Bot) 14 0.278908D+00 -0.554540 -1.276875 Vib (V=0) 0.487346D+03 2.687837 6.188974 Vib (V=0) 1 0.365899D+01 0.563361 1.297187 Vib (V=0) 2 0.269701D+01 0.430882 0.992143 Vib (V=0) 3 0.246601D+01 0.391995 0.902601 Vib (V=0) 4 0.187043D+01 0.271942 0.626169 Vib (V=0) 5 0.153528D+01 0.186189 0.428715 Vib (V=0) 6 0.146003D+01 0.164362 0.378458 Vib (V=0) 7 0.132339D+01 0.121687 0.280194 Vib (V=0) 8 0.129974D+01 0.113857 0.262166 Vib (V=0) 9 0.122921D+01 0.089627 0.206374 Vib (V=0) 10 0.115206D+01 0.061475 0.141550 Vib (V=0) 11 0.113844D+01 0.056309 0.129657 Vib (V=0) 12 0.112987D+01 0.053030 0.122106 Vib (V=0) 13 0.110407D+01 0.042995 0.098999 Vib (V=0) 14 0.107253D+01 0.030409 0.070019 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956909D+06 5.980870 13.771463 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003372 -0.000051925 -0.000011651 2 6 -0.000013727 0.000030996 -0.000029890 3 6 -0.000042071 -0.000021954 -0.000020062 4 6 0.000070488 0.000001989 0.000055836 5 1 -0.000008284 0.000000967 -0.000020638 6 1 -0.000017765 0.000001401 0.000000815 7 6 0.000036911 -0.000005619 0.000043649 8 6 0.000026729 0.000000845 -0.000013675 9 6 -0.000020497 -0.000017480 0.000011739 10 6 -0.000015474 0.000022353 -0.000016722 11 1 -0.000002230 0.000001054 -0.000006575 12 1 0.000005293 -0.000000371 0.000013328 13 1 0.000000920 -0.000001092 0.000002780 14 16 0.000021319 -0.000011031 0.000079344 15 8 -0.000014570 0.000009450 -0.000044602 16 8 -0.000003123 0.000014280 -0.000028061 17 1 -0.000027957 0.000012265 -0.000027593 18 1 -0.000016163 -0.000008856 -0.000019247 19 1 0.000016829 0.000022730 0.000031225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079344 RMS 0.000025524 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084251 RMS 0.000017222 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 --- -0.04921 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01972 0.02251 0.02277 0.02338 Eigenvalues --- 0.02622 0.02789 0.03048 0.03308 0.04268 Eigenvalues --- 0.04720 0.06361 0.07158 0.08028 0.08483 Eigenvalues --- 0.10303 0.10762 0.10943 0.11130 0.11243 Eigenvalues --- 0.11382 0.14281 0.14804 0.14990 0.16467 Eigenvalues --- 0.20327 0.24759 0.26094 0.26240 0.26410 Eigenvalues --- 0.26898 0.27405 0.27553 0.27993 0.28044 Eigenvalues --- 0.31132 0.40352 0.41663 0.43524 0.45669 Eigenvalues --- 0.49725 0.64039 0.64527 0.67266 0.71102 Eigenvalues --- 0.96977 Eigenvectors required to have negative eigenvalues: R3 D19 D21 D5 R18 1 0.74566 0.32287 0.27505 -0.21030 -0.16792 D6 A28 R7 R5 R1 1 -0.16635 0.15409 -0.12905 0.11372 -0.11289 Angle between quadratic step and forces= 55.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067643 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58998 -0.00001 0.00000 -0.00005 -0.00005 2.58993 R2 2.04803 0.00000 0.00000 0.00002 0.00002 2.04805 R3 3.92614 -0.00001 0.00000 -0.00011 -0.00011 3.92602 R4 2.04833 0.00000 0.00000 -0.00003 -0.00003 2.04830 R5 2.75777 0.00002 0.00000 0.00008 0.00008 2.75785 R6 2.75656 0.00001 0.00000 0.00001 0.00001 2.75657 R7 2.59251 -0.00002 0.00000 -0.00011 -0.00011 2.59240 R8 2.76105 0.00001 0.00000 0.00004 0.00004 2.76110 R9 2.04582 0.00000 0.00000 -0.00002 -0.00002 2.04580 R10 2.05053 -0.00001 0.00000 -0.00005 -0.00005 2.05049 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.55905 -0.00001 0.00000 -0.00003 -0.00003 2.55901 R13 2.55922 -0.00002 0.00000 -0.00005 -0.00005 2.55917 R14 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R15 2.73628 0.00001 0.00000 0.00005 0.00005 2.73633 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R17 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R18 2.74762 -0.00002 0.00000 -0.00009 -0.00009 2.74753 R19 2.69836 -0.00001 0.00000 -0.00009 -0.00009 2.69828 A1 2.13109 0.00000 0.00000 0.00012 0.00012 2.13122 A2 1.67303 -0.00003 0.00000 0.00001 0.00001 1.67305 A3 2.16430 0.00002 0.00000 0.00008 0.00008 2.16438 A4 1.72964 0.00002 0.00000 -0.00061 -0.00061 1.72903 A5 1.97848 -0.00002 0.00000 -0.00025 -0.00025 1.97823 A6 1.43193 0.00002 0.00000 0.00095 0.00095 1.43289 A7 2.11021 0.00001 0.00000 -0.00005 -0.00005 2.11016 A8 2.10292 0.00000 0.00000 0.00007 0.00007 2.10299 A9 2.06222 0.00000 0.00000 0.00003 0.00003 2.06225 A10 2.12251 0.00000 0.00000 0.00001 0.00001 2.12252 A11 2.05101 0.00000 0.00000 -0.00004 -0.00004 2.05097 A12 2.10295 0.00001 0.00000 0.00007 0.00007 2.10303 A13 2.12621 0.00002 0.00000 0.00018 0.00018 2.12638 A14 2.14635 0.00002 0.00000 0.00029 0.00029 2.14664 A15 1.94802 -0.00002 0.00000 -0.00005 -0.00005 1.94798 A16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A17 2.12389 0.00000 0.00000 -0.00002 -0.00002 2.12387 A18 2.11722 0.00000 0.00000 0.00003 0.00003 2.11725 A19 2.12250 0.00000 0.00000 -0.00001 -0.00001 2.12249 A20 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04207 A21 2.11844 0.00000 0.00000 0.00002 0.00002 2.11846 A22 2.10875 0.00001 0.00000 0.00003 0.00003 2.10878 A23 2.12109 0.00000 0.00000 0.00001 0.00001 2.12109 A24 2.05334 0.00000 0.00000 -0.00004 -0.00004 2.05331 A25 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A26 2.12714 0.00000 0.00000 0.00003 0.00003 2.12717 A27 2.05845 0.00000 0.00000 -0.00003 -0.00003 2.05843 A28 2.24677 -0.00001 0.00000 0.00019 0.00019 2.24697 A29 2.12874 -0.00008 0.00000 -0.00051 -0.00051 2.12823 D1 -2.90390 0.00002 0.00000 0.00010 0.00010 -2.90380 D2 0.10104 0.00002 0.00000 0.00048 0.00048 0.10151 D3 -1.07828 0.00002 0.00000 -0.00061 -0.00061 -1.07889 D4 1.92666 0.00002 0.00000 -0.00023 -0.00023 1.92643 D5 0.39372 0.00002 0.00000 0.00056 0.00056 0.39428 D6 -2.88453 0.00003 0.00000 0.00094 0.00094 -2.88359 D7 0.98820 0.00003 0.00000 0.00025 0.00025 0.98845 D8 -3.13285 0.00003 0.00000 0.00024 0.00024 -3.13261 D9 -1.16895 0.00001 0.00000 0.00015 0.00015 -1.16881 D10 0.00386 0.00001 0.00000 0.00029 0.00029 0.00415 D11 3.02179 0.00001 0.00000 0.00070 0.00070 3.02249 D12 -3.00419 0.00001 0.00000 -0.00008 -0.00008 -3.00427 D13 0.01374 0.00000 0.00000 0.00033 0.00033 0.01407 D14 0.11558 -0.00001 0.00000 -0.00135 -0.00135 0.11423 D15 -3.03762 -0.00001 0.00000 -0.00090 -0.00090 -3.03852 D16 3.12420 -0.00001 0.00000 -0.00099 -0.00099 3.12322 D17 -0.02900 0.00000 0.00000 -0.00053 -0.00053 -0.02953 D18 3.04928 -0.00004 0.00000 -0.00098 -0.00098 3.04830 D19 -0.49654 0.00002 0.00000 0.00031 0.00031 -0.49622 D20 0.03499 -0.00003 0.00000 -0.00140 -0.00140 0.03359 D21 2.77236 0.00002 0.00000 -0.00010 -0.00010 2.77225 D22 0.00973 0.00000 0.00000 0.00032 0.00032 0.01004 D23 3.13199 0.00000 0.00000 0.00012 0.00012 3.13211 D24 3.02911 0.00000 0.00000 0.00072 0.00072 3.02983 D25 -0.13182 0.00000 0.00000 0.00052 0.00052 -0.13130 D26 0.02034 0.00000 0.00000 0.00009 0.00009 0.02043 D27 -3.12334 0.00000 0.00000 0.00016 0.00016 -3.12319 D28 -3.13337 0.00001 0.00000 0.00056 0.00056 -3.13280 D29 0.00614 0.00001 0.00000 0.00063 0.00063 0.00677 D30 -0.01934 -0.00001 0.00000 -0.00078 -0.00078 -0.02013 D31 3.12312 -0.00001 0.00000 -0.00078 -0.00078 3.12234 D32 -3.14076 -0.00001 0.00000 -0.00057 -0.00057 -3.14134 D33 0.00170 -0.00001 0.00000 -0.00057 -0.00057 0.00113 D34 0.00426 0.00001 0.00000 0.00058 0.00058 0.00484 D35 -3.13533 0.00000 0.00000 0.00052 0.00052 -3.13481 D36 -3.13817 0.00001 0.00000 0.00058 0.00058 -3.13759 D37 0.00543 0.00000 0.00000 0.00052 0.00052 0.00595 D38 1.81897 0.00006 0.00000 0.00145 0.00145 1.82041 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002852 0.001800 NO RMS Displacement 0.000676 0.001200 YES Predicted change in Energy=-1.952924D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-292|Freq|RPM6|ZDO|C8H8O2S1|EM2815|06-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.1320582861,1.3245965644,0.545470325|C,0.8 822270276,0.4705488371,0.1986888|C,0.6723035506,-0.9734820197,0.178575 7595|C,-0.5407258691,-1.5283092402,0.4992411948|H,2.2723034547,2.07308 32377,-0.3125594567|H,-0.0743411137,2.3913883443,0.3633117488|C,2.1421 486294,0.9902717643,-0.3212313686|C,1.7520194915,-1.8052518786,-0.3478 690809|C,2.9119699858,-1.2653904967,-0.7918735044|C,3.1146752826,0.168 293292,-0.7820701195|H,1.5901955659,-2.8824178188,-0.3504628856|H,3.72 333287,-1.8884508953,-1.1686203967|H,4.061816268,0.551644745,-1.154891 4513|S,-1.8229199382,-0.5812512957,-1.2259724695|O,-1.3989383409,0.793 146864,-1.0130824239|O,-3.0851897686,-1.1820440203,-0.9350140066|H,-0. 7253080591,-2.5908659493,0.4047581602|H,-1.2427029621,-1.0597839867,1. 1812574385|H,-0.9902901485,1.0361901823,1.1414297368||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.0037276|RMSD=1.006e-009|RMSF=2.552e-005|ZeroP oint=0.1319007|Thermal=0.1421269|Dipole=1.1003755,0.3022818,-0.0424503 |DipoleDeriv=0.2079409,-0.4334178,0.0213261,-0.102309,-0.0560743,0.077 4613,0.2584065,-0.173527,-0.0332882,-0.4232908,0.4397552,0.08369,0.127 0241,-0.5941632,-0.1335924,0.0224245,-0.1902292,-0.2731727,0.9169354,0 .3977364,0.0644739,-0.0912486,0.3182247,0.13511,-0.1858024,-0.0958538, 0.2327752,-1.3596556,-0.4210101,-0.214234,0.1088645,-0.5061375,0.09985 03,-0.349378,-0.0006057,-0.7920249,0.0833167,0.0454623,0.0273683,0.053 4416,0.2773345,0.0113671,0.0259695,-0.0083983,0.1231194,0.0975055,-0.0 052771,0.0021874,-0.0303254,0.3451638,0.0441697,0.0099288,-0.0537952,0 .1144259,0.2772208,-0.3318818,-0.1431053,0.0218382,-0.1725148,0.002674 1,-0.1183229,0.1177221,0.0129279,-0.5635374,-0.3640058,-0.0273807,0.09 10742,-0.3511846,-0.0053833,0.1341715,0.1743379,-0.3092946,-0.0530153, 0.2224005,0.0583318,0.1326873,0.4379384,0.0432854,0.0344316,-0.0587918 ,-0.0284855,-0.4653774,0.1882685,0.0668709,0.0630593,-0.5484548,-0.084 9514,0.0797609,-0.0844613,-0.3034874,0.0861196,0.0072473,0.0292797,-0. 0092476,0.3076213,-0.0166142,0.0292877,-0.0000794,0.1580692,0.2483331, -0.0574763,-0.0296263,-0.151035,0.1179988,0.0400387,-0.0609003,0.01690 85,0.1523226,0.3182342,0.0186851,-0.0373517,0.1082612,0.0997041,-0.036 3705,-0.0589778,-0.0133719,0.185085,2.1308346,0.537605,0.3404079,-0.13 79344,1.148225,-0.2663873,-0.1882864,-0.0902204,0.9211513,-0.6345023,0 .1287304,0.1304972,0.10077,-0.5558208,0.3190526,-0.0958295,0.1969593,- 0.4191968,-1.4193662,-0.4158027,-0.2495358,-0.2673313,-0.6766648,-0.16 208,0.4275886,0.1266611,-0.4118887,0.1514901,0.0495626,0.003551,0.0566 154,0.3344649,-0.0553405,0.038935,0.0264206,0.1972615,0.2430211,0.0780 238,-0.0460873,-0.0808439,0.0298332,0.0015144,0.0556978,-0.0119339,0.2 876646,0.1577989,-0.0846485,-0.0806539,0.0065927,0.0444408,-0.0138512, -0.0591597,0.1222436,0.1860427|Polar=160.1401292,14.8657205,118.373616 4,-7.8254309,6.8656115,45.907366|HyperPolar=-192.5580557,260.38729,52. 7241803,24.2797832,-394.8541634,8.8580736,45.3989949,-230.4709719,40.4 59497,-134.7695896|PG=C01 [X(C8H8O2S1)]|NImag=1||0.46906821,-0.1569682 6,0.55292065,-0.21891154,0.02536216,0.21754872,-0.25019133,0.19014391, 0.10583265,0.65758785,0.14518430,-0.22207018,-0.09043623,-0.06821093,0 .65868218,0.06763744,-0.06068747,-0.09197579,-0.18549354,0.03540592,0. 21920908,0.03704300,0.01196117,0.01380270,-0.08999240,0.00194198,0.011 37657,0.69772812,0.05564043,-0.05297788,0.00645240,-0.04983869,-0.2374 2862,0.00480684,0.07543009,0.62255646,-0.00979597,-0.00633747,0.001399 93,0.00765906,-0.01280102,-0.07256644,-0.18215334,0.01988395,0.2313333 7,-0.04322796,0.00879450,-0.01684175,0.01663581,-0.07055560,-0.0097215 1,-0.33585988,-0.11789861,0.07731771,0.55069665,-0.00044262,-0.0071002 9,0.00239379,-0.03340757,-0.03116268,0.00796111,-0.15671838,-0.1375884 3,0.03668659,0.15574345,0.47373705,-0.01691048,0.00077686,-0.00933394, 0.01089006,-0.00933763,0.00298775,0.11826532,0.05301173,-0.08909311,-0 .21923062,0.02716061,0.21702841,-0.00161489,-0.00106097,0.00058247,-0. 01112698,-0.02751429,0.00607005,-0.00231536,-0.00008621,0.00195650,0.0 0007485,-0.00067974,-0.00015203,0.05387708,-0.00102086,0.00024491,-0.0 0005442,-0.01453972,-0.01892010,0.00482304,-0.00155518,0.00072580,0.00 063027,0.00064129,-0.00030270,-0.00000367,0.02536698,0.26785201,0.0003 9293,0.00080214,-0.00048997,0.00720665,0.00951250,0.00402053,0.0017328 1,0.00054194,0.00134216,-0.00025543,0.00025550,-0.00020665,-0.01175850 ,0.00373526,0.02808319,-0.03649758,-0.01312328,-0.00057284,-0.00005792 ,0.02630254,0.00025299,-0.00045968,0.00055351,0.00367826,-0.00018422,- 0.00029519,-0.00033384,-0.00077549,-0.00002231,0.00034589,0.04236907,- 0.00941430,-0.21826303,0.03119713,0.00988110,-0.02990271,0.00041932,0. 00050147,-0.00243406,0.00103867,0.00188015,0.00016917,0.00041704,0.000 26373,0.00038841,-0.00003229,0.00402100,0.26312535,-0.00243159,0.03401 092,-0.04472261,0.00507136,-0.00798966,0.00523162,0.00335157,0.0001308 0,0.00526701,-0.00142827,0.00013885,-0.00073781,0.00036079,-0.00009247 ,0.00022479,-0.00952345,-0.03568835,0.03373692,-0.06982208,0.01468202, 0.01405839,-0.19257919,-0.08014253,0.05407114,0.00947460,-0.03228282,- 0.00403309,-0.01412753,0.00156304,-0.00304095,-0.03742839,-0.02151749, -0.00367039,-0.00177590,0.00204322,-0.00179262,0.62962922,0.01250013,0 .00695731,-0.00596587,-0.08206313,-0.09282077,0.03557990,-0.03126617,- 0.02488454,0.01195072,0.00079573,-0.00299229,-0.00013873,-0.02224971,- 0.21556781,-0.00087537,0.00127140,-0.00016046,-0.00056466,-0.11563173, 0.62552729,0.03239772,-0.00828348,-0.00108040,0.04853888,0.03731097,-0 .08549626,-0.00351869,0.00981788,0.00659078,0.00798911,-0.00063232,0.0 0391743,-0.00345185,-0.00114719,-0.04085468,-0.00080676,-0.00122479,-0 .00182258,-0.21369294,0.07592430,0.23497188,-0.01147862,0.00379460,-0. 00345980,0.02144413,0.01331648,-0.00543666,-0.14258319,0.08404854,0.04 051274,-0.07102995,0.00902096,0.01829931,0.00040025,0.00086278,0.00007 129,-0.00035316,0.00034266,-0.00062826,-0.02804452,0.00481350,0.011692 06,0.68562703,0.00181217,-0.00409221,0.00062335,0.01745136,-0.03534466 ,-0.01134624,0.09406314,-0.14028408,-0.04756396,0.00803428,0.00990594, 0.00143114,-0.00004945,0.00047139,-0.00006570,0.00063580,-0.00019161,0 .00023578,0.00099729,-0.00701935,-0.00100655,0.10478178,0.56593973,0.0 0758756,-0.00302270,0.00458307,-0.00474821,-0.00645497,0.00841268,0.03 596544,-0.04391936,-0.09043295,0.03366587,-0.00203024,0.00396800,-0.00 021078,-0.00033106,-0.00008782,-0.00009438,-0.00046580,-0.00039077,0.0 1214029,-0.00261834,-0.00569162,-0.22009401,-0.01181831,0.22645812,0.0 0848444,-0.00328776,0.00241785,-0.01695687,0.00482082,0.00574661,-0.06 595739,0.00986041,0.02933664,0.01139208,0.00228558,0.00379139,-0.00055 306,0.00087146,0.00356046,0.00020271,-0.00037480,0.00029235,0.02294832 ,0.01750935,-0.00608013,-0.39084327,-0.17138256,0.12494788,0.66907880, 0.01386714,-0.00541532,0.00487495,-0.02095273,0.00100567,0.00799358,-0 .01951075,0.02041026,0.00854986,0.02082317,-0.00173053,0.00258390,0.00 074816,-0.00174706,-0.00119944,0.00035467,-0.00082071,0.00061582,0.054 40990,-0.05869207,-0.02669942,-0.11795790,-0.14491631,0.04196493,0.103 79194,0.59584372,-0.00244849,0.00084752,-0.00056874,0.00391189,-0.0014 7813,-0.00541171,0.02848277,-0.00317970,-0.00661023,-0.00270672,-0.001 16177,0.00009535,0.00375147,-0.00098289,0.00652301,-0.00013398,0.00007 237,-0.00018704,-0.00337567,-0.01160820,0.00651427,0.12911456,0.065124 17,-0.10839949,-0.21228551,-0.01294037,0.22759532,0.00492058,-0.004471 87,0.00395637,-0.05815076,0.01158437,0.02717085,-0.01177698,0.00363637 ,0.00356513,0.00493171,-0.00117430,0.00110485,-0.00003484,0.01009794,0 .00345526,0.00018849,-0.00087397,0.00036386,-0.29683008,0.21192991,0.1 1319650,0.00027607,-0.03457200,0.00028480,-0.07492086,-0.05819457,-0.0 0057664,0.61034029,-0.01974608,0.00680934,-0.00411399,0.03632310,0.005 16665,-0.01458017,0.02397873,-0.00882041,-0.00934573,-0.01761799,0.000 68192,-0.00409347,0.02399033,-0.03291337,-0.01225333,-0.00043436,0.000 68834,-0.00072456,0.16031214,-0.23265421,-0.07813960,-0.06770788,-0.03 363008,0.02617113,0.00030684,-0.26386618,-0.01291633,-0.09967752,0.649 13644,-0.00264069,0.00212795,-0.00009131,0.02991208,-0.00455922,-0.005 71778,0.00429442,-0.00198561,-0.00570687,-0.00271958,0.00055687,-0.000 34807,0.00428939,-0.00669882,0.00440988,-0.00010902,0.00034106,-0.0002 4723,0.10987943,-0.10004723,-0.11233861,-0.00127241,0.01165668,0.00830 428,0.00311342,0.01090259,-0.06771610,-0.20617929,0.07565294,0.2261631 6,0.00001158,0.00054904,-0.00009903,-0.00144738,0.00072695,0.00155965, 0.00041100,0.02273812,0.00437605,-0.00171733,0.00059294,0.00015476,-0. 00014246,0.00002866,-0.00032293,-0.00003938,0.00006507,0.00006245,-0.0 0004164,0.00012800,0.00004382,-0.03892583,-0.02623367,-0.00255339,-0.0 1128665,-0.03007163,0.00520341,-0.00108624,-0.00106363,0.00364122,0.05 591233,0.00015917,-0.00042096,0.00029563,0.00070161,-0.00042673,-0.000 66119,0.01097883,-0.02815745,-0.00709003,0.00007486,-0.00090386,-0.000 14996,-0.00004969,-0.00023503,0.00006845,0.00005960,-0.00011491,-0.000 00619,0.00077807,0.00042272,-0.00023942,-0.02633327,-0.21521551,-0.000 23141,-0.01783800,-0.02378154,0.00543470,-0.00151961,0.00064281,0.0001 5534,0.03336741,0.26723278,-0.00017576,-0.00014485,-0.00015677,0.00122 090,-0.00113042,0.00111520,0.00420284,-0.01154424,0.00444685,-0.000008 31,-0.00038757,-0.00104873,-0.00033838,0.00002869,-0.00078282,0.000151 88,0.00003015,0.00020133,0.00032770,0.00006487,-0.00009742,-0.00277816 ,-0.00018345,-0.03983411,0.00598192,0.01032217,0.00418754,0.00349546,0 .00018766,0.00636555,-0.01170582,0.00225063,0.02746153,-0.00032748,0.0 0009629,-0.00016510,0.00025730,-0.00054096,-0.00026721,-0.00131896,-0. 00064403,0.00391154,0.00021272,0.00009404,-0.00002001,0.00003740,0.000 02972,-0.00024425,0.00000975,0.00005745,0.00002340,0.00012136,-0.00073 065,0.00081081,-0.03484491,0.00921521,0.01762779,-0.13758725,0.0786545 8,0.04423057,0.00267786,0.00587511,0.00224054,-0.00080699,-0.00047850, -0.00066108,0.17118545,0.00021655,-0.00000605,0.00005155,-0.00020494,0 .00042858,0.00018623,-0.00067204,-0.00110768,-0.00041356,-0.00084437,0 .00026678,0.00015045,0.00037031,-0.00029910,-0.00014476,-0.00001554,-0 .00005637,0.00000286,-0.00087317,-0.00294843,0.00004088,-0.00439624,0. 00733418,0.00192419,0.07891395,-0.09436594,-0.03603366,0.01909044,-0.0 3272827,-0.01054212,-0.00060792,0.00072462,0.00045238,-0.09131685,0.12 347842,-0.00012537,0.00009697,-0.00032651,-0.00014805,-0.00004276,-0.0 0003838,0.00419985,-0.00023118,0.00674960,-0.00045536,-0.00006262,-0.0 0073535,-0.00022166,0.00001877,-0.00045770,0.00002792,0.00001085,0.000 05905,0.00068658,0.00004229,0.00182608,0.01668502,-0.00375758,-0.00088 620,0.04420904,-0.03582511,-0.06391630,0.00314877,-0.00517663,0.005548 35,-0.00069017,0.00038496,-0.00203517,-0.06715169,0.04437515,0.0541535 8,-0.00059491,0.00013269,-0.00018508,0.00058669,0.00085010,0.00312826, -0.00014938,-0.00007636,0.00002831,0.00024873,0.00022157,-0.00012355,- 0.00039280,0.00080919,-0.00074004,0.00003805,0.00016689,0.00008052,-0. 03471150,0.00213259,0.01688724,0.00064873,0.00000127,0.00047528,-0.006 82803,-0.01410909,0.00459583,-0.17590019,-0.05716278,0.05305871,-0.000 04705,-0.00010599,-0.00010014,0.00063145,0.00012033,-0.00030880,0.2165 0725,0.00022885,0.00017582,-0.00033627,0.00132480,-0.00115466,-0.00098 817,-0.00015561,-0.00013167,-0.00001429,0.00026759,0.00012729,0.000074 49,0.00091633,0.00030021,-0.00022120,-0.00001166,0.00013374,-0.0000342 3,0.01470495,0.00588417,-0.00622300,0.00012264,-0.00312261,-0.00037074 ,-0.02677902,-0.02413014,0.00923042,-0.05684903,-0.05718710,0.02282791 ,-0.00042020,-0.00018071,0.00016900,-0.00043961,-0.00065292,0.00015859 ,0.06706624,0.07999418,0.00024483,0.00016312,0.00006386,0.00318265,-0. 00125290,0.00623139,0.00015611,0.00024902,0.00016535,-0.00038361,-0.00 008403,-0.00035233,-0.00074814,-0.00016230,-0.00196592,0.00011704,-0.0 0001097,0.00024252,0.01786177,-0.00094114,-0.00223015,0.00048092,-0.00 032162,0.00153670,0.00377413,0.00387950,0.00502800,0.05290624,0.023074 80,-0.06154273,-0.00012749,0.00004145,-0.00022758,-0.00034283,-0.00008 479,0.00001149,-0.07698162,-0.02440363,0.05351882,0.00396461,-0.004336 51,-0.00169299,-0.00497251,0.00654505,0.00138921,-0.02857105,-0.007209 08,-0.00243827,0.01352064,-0.00490637,0.01261837,-0.00005188,-0.000556 39,-0.00009612,-0.00001289,-0.00131008,-0.00033613,0.00137039,-0.00001 355,-0.00087512,0.00531150,-0.00175286,-0.00329361,-0.00196433,-0.0035 8996,0.00056806,0.00027449,0.00286416,0.00006731,0.00000629,0.00069980 ,-0.00005356,-0.00049571,0.00053641,0.00029008,-0.00060965,-0.00033275 ,0.00022457,0.43577541,-0.03938228,-0.00186811,-0.02234714,0.02282430, -0.02700829,-0.00734241,0.03206558,0.02269426,-0.00686107,-0.04370350, -0.00467450,-0.02136138,-0.00002830,0.00039391,-0.00030698,-0.00091069 ,0.00132973,-0.00257823,-0.01090071,-0.00019624,0.00550461,-0.01080085 ,0.00123350,0.00606513,0.00537819,0.01036751,-0.00145883,0.00423992,-0 .01019012,-0.00208756,0.00022968,0.00029040,0.00004395,0.00022140,-0.0 0023819,-0.00031510,-0.00027357,-0.00001404,-0.00005704,0.31808350,0.4 5458274,0.01095789,-0.00608440,0.00565228,-0.00651787,0.01126954,0.001 74600,-0.02527113,-0.01058534,0.00119804,0.01866078,-0.00057599,-0.005 06130,0.00008681,0.00004521,0.00008074,-0.00055214,-0.00009767,-0.0008 6575,0.00244725,-0.00026199,-0.00166219,0.00509123,-0.00119371,-0.0037 7173,-0.00257595,-0.00336769,0.00089431,-0.00057458,0.00360263,0.00023 092,0.00000743,-0.00000902,0.00028338,0.00014932,-0.00003222,0.0001055 3,-0.00001899,-0.00005011,0.00014350,-0.04622858,0.01783593,0.08581253 ,0.03694066,-0.00547123,0.01809604,-0.03585183,0.03141972,0.00203978,- 0.02320623,-0.01819845,0.00514876,0.02960946,0.00063555,0.01204509,0.0 0000666,0.00024605,0.00026066,-0.00135870,-0.00165204,-0.00033909,0.01 025939,-0.00023291,-0.00611246,0.00744728,-0.00122941,-0.00429293,-0.0 0470533,-0.00792465,0.00136966,-0.00357455,0.00917999,0.00204689,-0.00 000247,-0.00027928,0.00009323,0.00019426,-0.00012952,0.00004294,0.0003 9731,0.00012594,0.00002664,-0.06237006,-0.08416339,-0.02581283,0.06068 425,0.04408483,-0.00602433,0.02456513,-0.02598187,0.03013347,0.0088550 7,-0.02474069,-0.02236228,0.00829876,0.03811125,-0.01127068,0.02142763 ,0.00007194,-0.00036690,0.00020784,-0.00138801,-0.00330161,-0.00095524 ,0.01146884,0.00024087,-0.00594238,0.00958813,-0.00134703,-0.00518235, -0.00493379,-0.00972650,0.00128483,-0.00395117,0.01006643,0.00205435,- 0.00002082,-0.00007304,0.00002589,-0.00021224,0.00025068,0.00026463,0. 00018886,-0.00001867,0.00006099,-0.14234818,-0.33974434,-0.05319035,0. 10098505,0.36736129,0.03390105,-0.00569421,0.00459546,-0.03237413,0.02 900682,0.00730364,-0.02010688,-0.01722306,0.00410892,0.02454066,0.0032 7115,0.01461494,-0.00015010,0.00018777,0.00001786,-0.00031096,-0.00171 150,0.00096679,0.01107228,0.00022749,-0.00543449,0.00671785,-0.0010643 0,-0.00360789,-0.00416750,-0.00768853,0.00110330,-0.00375085,0.0085420 3,0.00216692,-0.00004703,-0.00021053,-0.00008759,0.00003596,-0.0000287 6,0.00005241,0.00033264,0.00016510,-0.00016055,-0.02675608,-0.03270097 ,-0.03273258,0.00984048,0.01919661,0.02786163,-0.00268451,0.00011216,- 0.00051129,0.00002052,-0.00316471,-0.00154029,0.00731629,0.00327432,-0 .00260700,-0.01721465,0.00289281,-0.01008026,0.00005748,0.00034587,0.0 0001065,-0.00008760,0.00065863,-0.00000046,0.00011081,0.00024250,0.000 13167,-0.00227997,0.00083344,0.00150402,0.00068980,0.00125008,-0.00011 702,-0.00060232,-0.00097552,0.00024214,-0.00005160,-0.00049272,-0.0000 6106,0.00030223,-0.00033655,-0.00021723,0.00045759,0.00025532,-0.00021 193,-0.36613635,-0.20022880,0.07965535,-0.00852217,0.00280517,0.007186 06,0.39055266,-0.00167536,-0.00007018,-0.00104505,-0.00043421,-0.00118 254,-0.00055059,0.00292363,0.00135348,-0.00104543,-0.00201687,0.002821 42,-0.00216883,0.00002799,0.00003511,0.00001500,0.00009843,0.00002573, 0.00021049,0.00036192,0.00023321,-0.00013219,-0.00041138,0.00048816,0. 00048672,0.00018192,0.00007420,-0.00006877,-0.00046856,-0.00010995,0.0 0020361,-0.00012112,-0.00031729,-0.00008693,0.00006145,-0.00010219,-0. 00005904,0.00019697,0.00009717,-0.00008940,-0.16714894,-0.10236688,0.0 3852511,-0.02423755,-0.01556478,0.00589910,0.19377324,0.11567148,0.000 83704,0.00039534,0.00055454,-0.00084997,0.00092915,0.00073288,-0.00217 888,-0.00075178,0.00045748,-0.00137583,-0.00173548,0.00451441,-0.00002 551,-0.00012372,-0.00001673,0.00007795,-0.00033570,0.00015386,0.000396 80,-0.00000306,-0.00008156,0.00061128,-0.00027037,-0.00012724,-0.00019 567,-0.00062120,0.00002944,-0.00004469,0.00044360,0.00006627,0.0000322 3,0.00014546,-0.00007674,-0.00013743,0.00012163,0.00004340,-0.00010299 ,-0.00005761,0.00001647,0.07957559,0.05002033,-0.03026021,-0.00221805, -0.00860704,0.00136483,-0.07653255,-0.04049760,0.02472383,0.00087285,0 .00014754,0.00029974,-0.00208729,-0.00006223,0.00335288,-0.01262366,-0 .03230228,0.00135079,-0.03908208,-0.02803567,-0.00325078,-0.00007418,- 0.00009142,0.00013097,-0.00007587,-0.00010166,-0.00011377,0.00029053,- 0.00052442,-0.00021545,-0.00138622,-0.00043797,-0.00106103,-0.00003584 ,-0.00049882,-0.00003675,-0.00020005,0.00033663,-0.00000064,-0.0008619 3,0.00028912,0.00045399,0.00001459,0.00006297,0.00015011,0.00000123,-0 .00000002,0.00001984,0.00090493,0.00459622,-0.00181077,-0.00082545,-0. 00038807,-0.00108574,-0.00029820,-0.00092937,0.00066233,0.05199045,0.0 0033541,-0.00004325,0.00031023,-0.00199769,0.00024180,-0.00093115,-0.0 1898778,-0.02100590,0.00210461,-0.03109838,-0.21927494,-0.01722437,-0. 00005567,-0.00006487,-0.00004784,0.00001739,-0.00024962,0.00020464,0.0 0035924,-0.00009713,-0.00009256,0.00042748,-0.00032394,0.00032090,-0.0 0000759,-0.00072710,-0.00003865,-0.00005637,0.00032018,0.00008547,0.00 014885,0.00049053,-0.00008330,-0.00010725,0.00015861,0.00000075,-0.000 06635,-0.00004640,0.00001349,0.00426224,-0.00330348,0.00364593,-0.0001 2927,0.00010543,-0.00014952,-0.00129305,-0.00100224,0.00029059,0.04542 675,0.26064599,0.00158073,-0.00011245,0.00075993,0.00103076,0.00137433 ,0.00515960,0.00237333,0.00504831,0.00499409,-0.00177592,-0.01738884,- 0.03650069,0.00006146,-0.00001122,0.00018035,-0.00020802,-0.00022450,- 0.00024188,0.00026917,-0.00010316,-0.00028303,-0.00037672,0.00054852,- 0.00280316,-0.00004795,-0.00026710,-0.00003435,-0.00018813,0.00019260, -0.00010107,0.00046728,-0.00004659,0.00030291,0.00009017,0.00000345,0. 00027127,0.00003731,-0.00000343,0.00003482,-0.00207261,0.00698590,-0.0 0121160,-0.00119627,-0.00108246,-0.00200259,0.00033917,-0.00048532,-0. 00045768,-0.00359901,0.01983924,0.03058205,0.00285948,-0.00151034,0.00 179435,-0.00358052,0.00272263,-0.00010107,-0.03603705,0.00304508,0.022 93519,-0.10460596,0.05216680,0.07547634,0.00000409,-0.00007576,-0.0000 3894,0.00003990,-0.00032170,0.00026660,0.00120255,0.00016249,-0.000645 74,0.00065762,-0.00188301,0.00219564,-0.00115937,-0.00120291,0.0003060 6,-0.00036979,0.00130486,0.00030101,0.00010156,-0.00006543,0.00000214, -0.00025900,0.00006988,-0.00013163,-0.00002962,-0.00003881,0.00003734, 0.00264232,0.00401922,-0.00482794,-0.00247178,-0.00239170,-0.00188854, -0.00104155,-0.00057426,0.00078967,0.00338481,0.00263680,0.00307325,0. 13813618,-0.00414492,-0.00112621,-0.00052760,0.00225215,-0.00308401,-0 .00003033,-0.00185405,0.00978109,0.00356755,0.04877020,-0.06893493,-0. 05193339,0.00006069,0.00007451,0.00000878,0.00016885,0.00028315,-0.000 13853,-0.00146694,0.00004978,0.00048390,-0.00308771,0.00008575,-0.0008 9438,0.00055003,0.00168172,-0.00015566,0.00062462,-0.00128971,-0.00040 156,-0.00000616,-0.00002798,0.00000647,0.00014640,-0.00011200,0.000153 67,-0.00002880,-0.00000663,0.00002160,0.00138323,-0.00017057,0.0031806 6,0.00163489,0.00160678,0.00126244,-0.00009168,-0.00023678,0.00045271, 0.01251184,-0.01593480,-0.01443219,-0.05775433,0.07705408,0.00410428,- 0.00023888,0.00184445,-0.00282739,0.00413905,-0.00093530,0.00933457,-0 .00599046,-0.00279452,0.08981103,-0.05368616,-0.10532715,-0.00004010,0 .00001393,-0.00000991,0.00014151,0.00001487,0.00028098,0.00125449,-0.0 0017931,-0.00059212,0.00339473,-0.00079270,0.00352881,-0.00095419,-0.0 0136185,0.00039111,-0.00036871,0.00138844,0.00036527,0.00001405,-0.000 05425,0.00002211,-0.00018283,0.00001605,-0.00043486,0.00002744,0.00000 514,0.00001582,-0.00871334,0.00888579,-0.01788960,-0.00276866,-0.00464 083,-0.00272159,0.00204597,0.00053480,-0.00109522,0.00481266,-0.008024 47,0.00142826,-0.09897955,0.05947348,0.12401796,-0.14772458,-0.0401835 8,0.08159864,-0.02953788,0.00477812,0.01876547,-0.00112293,0.00030708, -0.00074982,-0.00027075,0.00044261,0.00049782,0.00005284,0.00007923,-0 .00004057,-0.00116963,-0.00583307,0.00672087,-0.00004766,0.00122783,0. 00371167,-0.00004330,-0.00028438,-0.00004448,0.00000262,0.00011357,0.0 0014677,-0.00016245,-0.00008727,-0.00016631,0.00001395,0.00005415,-0.0 0004763,-0.00000392,0.00001598,0.00000999,-0.00025350,0.00001422,-0.00 023649,0.00141526,-0.00126373,-0.00286621,-0.00265205,-0.00095003,-0.0 0299080,-0.00059023,0.00039235,0.00067956,0.00009100,0.00018573,0.0001 4213,0.00052616,0.00033224,-0.00010658,0.18147709,-0.04123330,-0.04762 973,0.02870093,0.01672875,0.00485077,-0.00891308,0.00161718,-0.0003417 9,-0.00123852,-0.00020127,-0.00177306,-0.00062388,-0.00004213,-0.00006 867,-0.00000055,-0.01728239,-0.01064828,0.01322188,0.00113349,-0.00128 288,0.00068064,-0.00042733,0.00002902,0.00040727,0.00013312,0.00053751 ,0.00002896,0.00060725,-0.00012469,-0.00024346,-0.00002933,0.00005175, -0.00002106,0.00001859,-0.00002456,-0.00003664,-0.00006395,-0.00006705 ,-0.00009608,-0.00086514,-0.00111463,-0.00265636,-0.00058199,0.0000330 5,-0.00128769,0.00013785,0.00015187,0.00020568,0.00000083,0.00011130,0 .00016498,-0.00030961,0.00030662,0.00049768,0.04065900,0.05700302,0.09 379970,0.02602280,-0.08825571,0.00850211,0.00653766,-0.00000827,-0.004 30860,-0.00453511,-0.00085031,0.00491843,-0.00067917,0.00161873,-0.000 06222,0.00012503,-0.00001145,0.00785200,0.00625012,0.00285151,0.005140 13,-0.00048233,0.00384575,0.00137322,-0.00023504,-0.00075645,-0.000863 46,-0.00171476,0.00048336,-0.00096448,0.00208630,0.00018992,-0.0000169 1,-0.00007793,-0.00004059,0.00005232,-0.00004499,0.00000910,-0.0000904 9,0.00007209,-0.00052984,-0.00217584,0.00207691,-0.00269106,-0.0082718 3,-0.00664304,-0.01741136,0.00076414,0.00035413,-0.00054257,-0.0000591 4,-0.00022428,-0.00007653,-0.00056467,-0.00009750,-0.00009485,-0.10502 464,-0.02879109,0.10226900||-0.00000337,0.00005193,0.00001165,0.000013 73,-0.00003100,0.00002989,0.00004207,0.00002195,0.00002006,-0.00007049 ,-0.00000199,-0.00005584,0.00000828,-0.00000097,0.00002064,0.00001776, -0.00000140,-0.00000081,-0.00003691,0.00000562,-0.00004365,-0.00002673 ,-0.00000084,0.00001368,0.00002050,0.00001748,-0.00001174,0.00001547,- 0.00002235,0.00001672,0.00000223,-0.00000105,0.00000658,-0.00000529,0. 00000037,-0.00001333,-0.00000092,0.00000109,-0.00000278,-0.00002132,0. 00001103,-0.00007934,0.00001457,-0.00000945,0.00004460,0.00000312,-0.0 0001428,0.00002806,0.00002796,-0.00001226,0.00002759,0.00001616,0.0000 0886,0.00001925,-0.00001683,-0.00002273,-0.00003123|||@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 14:36:49 2018.