Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6328. 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-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS .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 -2.43402 1.68622 0. C -1.2809 1.27054 0.57579 C -0.29996 2.21944 1.0975 C -0.60076 3.64133 0.96491 C -1.84578 4.0232 0.3077 C -2.72588 3.09739 -0.14184 H -3.17309 0.97684 -0.37284 H -1.05228 0.2114 0.6873 H -2.04323 5.0907 0.20304 H -3.66285 3.37873 -0.6172 O 1.56493 3.98683 -0.20159 S 2.11984 2.64752 -0.3123 O 1.45823 1.43263 -0.66603 C 0.32748 4.59159 1.30216 H 0.21796 5.63108 1.01574 H 1.15189 4.41861 1.98429 C 0.91625 1.78155 1.55687 H 1.53184 2.35719 2.2403 H 1.17434 0.73036 1.57675 Add virtual bond connecting atoms C14 and O11 Dist= 3.85D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4539 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.0392 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4279 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0851 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8245 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5297 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6458 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6093 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3788 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0022 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5123 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4951 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.6108 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1581 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.9027 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4926 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9991 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3093 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1831 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.9391 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8777 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 124.1209 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 128.7399 calculate D2E/DX2 analytically ! ! A21 A(4,14,11) 91.3702 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 122.1098 calculate D2E/DX2 analytically ! ! A23 A(4,14,16) 124.0101 calculate D2E/DX2 analytically ! ! A24 A(11,14,15) 98.6784 calculate D2E/DX2 analytically ! ! A25 A(11,14,16) 87.4323 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3436 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 122.9932 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.833 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.6106 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1541 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9852 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8953 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0643 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2793 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.6089 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7683 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.3435 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.575 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.596 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.4549 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 7.5241 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8074 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -173.176 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 172.1309 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -0.2378 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -158.8375 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -1.9241 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 28.4322 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -174.6545 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6924 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.9463 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 174.0936 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -6.5451 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) 65.2367 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 166.3762 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -22.5901 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) -106.9541 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -5.8146 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 165.219 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1692 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.9471 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.4968 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.3869 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) 72.2194 calculate D2E/DX2 analytically ! ! D36 D(12,11,14,4) -60.1167 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,15) 177.0973 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,16) 63.8692 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 -2.434017 1.686217 0.000000 2 6 0 -1.280896 1.270539 0.575785 3 6 0 -0.299963 2.219445 1.097499 4 6 0 -0.600755 3.641331 0.964907 5 6 0 -1.845783 4.023200 0.307697 6 6 0 -2.725880 3.097391 -0.141844 7 1 0 -3.173089 0.976842 -0.372843 8 1 0 -1.052281 0.211400 0.687298 9 1 0 -2.043225 5.090701 0.203044 10 1 0 -3.662848 3.378734 -0.617200 11 8 0 1.564934 3.986829 -0.201591 12 16 0 2.119836 2.647518 -0.312298 13 8 0 1.458228 1.432627 -0.666034 14 6 0 0.327485 4.591589 1.302158 15 1 0 0.217964 5.631083 1.015737 16 1 0 1.151893 4.418608 1.984290 17 6 0 0.916252 1.781553 1.556872 18 1 0 1.531841 2.357187 2.240304 19 1 0 1.174342 0.730363 1.576754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458256 1.461108 0.000000 4 C 2.848573 2.496931 1.459389 0.000000 5 C 2.429442 2.822784 2.503373 1.458713 0.000000 6 C 1.448004 2.437285 2.862138 2.457015 1.354171 7 H 1.090162 2.136948 3.458442 3.937763 3.391928 8 H 2.134633 1.089255 2.183230 3.470644 3.911977 9 H 3.432850 3.913275 3.476079 2.182161 1.090639 10 H 2.180728 3.397263 3.948815 3.456651 2.138340 11 O 4.617907 4.010149 2.879084 2.484008 3.448723 12 S 4.664677 3.774884 2.833056 3.165523 4.242998 13 O 3.956954 3.011841 2.611583 3.431873 4.309955 14 C 4.214581 3.760835 2.462244 1.370532 2.456647 15 H 4.860730 4.631898 3.451696 2.152208 2.710288 16 H 4.925659 4.220508 2.780396 2.171423 3.457365 17 C 3.695571 2.459904 1.371843 2.471944 3.770180 18 H 4.604041 3.444259 2.163442 2.797075 4.233074 19 H 4.052168 2.705905 2.149564 3.463966 4.644829 6 7 8 9 10 6 C 0.000000 7 H 2.179469 0.000000 8 H 3.437638 2.491511 0.000000 9 H 2.135006 4.304890 5.002404 0.000000 10 H 1.087670 2.463465 4.306829 2.495358 0.000000 11 O 4.382437 5.615889 4.679082 3.794875 5.279415 12 S 4.869539 5.550665 4.122644 4.854462 5.836701 13 O 4.533539 4.662918 3.102509 5.137799 5.478607 14 C 3.693346 5.303399 4.633342 2.660344 4.591047 15 H 4.052876 5.923627 5.576232 2.462815 4.774962 16 H 4.615537 6.008935 4.923532 3.719318 5.570531 17 C 4.228734 4.592828 2.663956 4.641316 5.314671 18 H 4.934645 5.556101 3.700529 4.940002 6.016118 19 H 4.875257 4.770937 2.453223 5.590381 5.935125 11 12 13 14 15 11 O 0.000000 12 S 1.453935 0.000000 13 O 2.598276 1.427871 0.000000 14 C 2.039185 3.098129 3.889910 0.000000 15 H 2.449446 3.779214 4.689738 1.083780 0.000000 16 H 2.266078 3.057448 4.004265 1.083917 1.811191 17 C 2.894170 2.385856 2.314476 2.882330 3.949597 18 H 2.935929 2.635490 3.050743 2.706131 3.734198 19 H 3.730904 2.852712 2.367248 3.962529 5.024585 16 17 18 19 16 H 0.000000 17 C 2.681841 0.000000 18 H 2.111720 1.085073 0.000000 19 H 3.710760 1.082592 1.792947 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 -2.463108 -1.125118 -0.309277 2 6 0 -1.344711 -1.443658 0.384786 3 6 0 -0.395456 -0.421168 0.818684 4 6 0 -0.688515 0.964156 0.465398 5 6 0 -1.894002 1.236726 -0.309424 6 6 0 -2.746720 0.248349 -0.669651 7 1 0 -3.179470 -1.887076 -0.617004 8 1 0 -1.122593 -2.473687 0.660794 9 1 0 -2.085393 2.276283 -0.578098 10 1 0 -3.655030 0.450273 -1.232879 11 8 0 1.540271 1.156318 -0.614362 12 16 0 2.100921 -0.180202 -0.498980 13 8 0 1.460924 -1.438968 -0.710466 14 6 0 0.218684 1.960952 0.713887 15 1 0 0.125475 2.947345 0.274660 16 1 0 1.002764 1.895099 1.459378 17 6 0 0.792596 -0.777931 1.404520 18 1 0 1.367944 -0.104599 2.031402 19 1 0 1.049380 -1.813050 1.590524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7103117 0.8811286 0.7190255 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3914358381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.211954454685E-01 A.U. after 22 cycles NFock= 21 Conv=0.96D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=9.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.60D-04 Max=6.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.76D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.99D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.46D-06 Max=9.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.12D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.03D-07 Max=4.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 49 RMS=1.53D-07 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=3.34D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17600 -1.08488 -1.08103 -1.00499 -0.97636 Alpha occ. eigenvalues -- -0.89091 -0.83504 -0.76218 -0.74251 -0.70844 Alpha occ. eigenvalues -- -0.62267 -0.59808 -0.58045 -0.56721 -0.54558 Alpha occ. eigenvalues -- -0.53442 -0.51594 -0.50848 -0.49894 -0.48481 Alpha occ. eigenvalues -- -0.46500 -0.44938 -0.43573 -0.42730 -0.41902 Alpha occ. eigenvalues -- -0.38189 -0.36761 -0.34147 -0.29558 Alpha virt. eigenvalues -- -0.02441 -0.01616 0.02918 0.04520 0.04834 Alpha virt. eigenvalues -- 0.09581 0.10712 0.15318 0.15561 0.17125 Alpha virt. eigenvalues -- 0.18137 0.19418 0.20018 0.20414 0.21503 Alpha virt. eigenvalues -- 0.21866 0.22030 0.22478 0.22487 0.23353 Alpha virt. eigenvalues -- 0.23658 0.23904 0.24803 0.27786 0.28944 Alpha virt. eigenvalues -- 0.29391 0.29816 0.33184 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.094776 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.200050 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.812337 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.116132 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.097372 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.195311 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858699 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840099 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858948 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851701 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.625086 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.803729 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.624658 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.120480 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.854195 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.860454 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.525415 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839509 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.821050 Mulliken charges: 1 1 C -0.094776 2 C -0.200050 3 C 0.187663 4 C -0.116132 5 C -0.097372 6 C -0.195311 7 H 0.141301 8 H 0.159901 9 H 0.141052 10 H 0.148299 11 O -0.625086 12 S 1.196271 13 O -0.624658 14 C -0.120480 15 H 0.145805 16 H 0.139546 17 C -0.525415 18 H 0.160491 19 H 0.178950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046526 2 C -0.040149 3 C 0.187663 4 C -0.116132 5 C 0.043680 6 C -0.047012 11 O -0.625086 12 S 1.196271 13 O -0.624658 14 C 0.164871 17 C -0.185974 APT charges: 1 1 C -0.094776 2 C -0.200050 3 C 0.187663 4 C -0.116132 5 C -0.097372 6 C -0.195311 7 H 0.141301 8 H 0.159901 9 H 0.141052 10 H 0.148299 11 O -0.625086 12 S 1.196271 13 O -0.624658 14 C -0.120480 15 H 0.145805 16 H 0.139546 17 C -0.525415 18 H 0.160491 19 H 0.178950 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.046526 2 C -0.040149 3 C 0.187663 4 C -0.116132 5 C 0.043680 6 C -0.047012 11 O -0.625086 12 S 1.196271 13 O -0.624658 14 C 0.164871 17 C -0.185974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2089 Y= 1.2871 Z= 1.0460 Tot= 2.0524 N-N= 3.463914358381D+02 E-N=-6.216476368569D+02 KE=-3.448906904940D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 97.931 4.561 128.961 22.471 -2.047 40.018 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 0.001323771 -0.002671621 0.000598653 2 6 -0.004860823 -0.000613480 0.000099021 3 6 0.003753694 -0.004252085 0.007354237 4 6 -0.001419462 0.006750417 0.004583083 5 6 -0.002342820 0.000169321 -0.000790947 6 6 0.000592259 0.002673131 0.000363018 7 1 0.000435803 0.000291546 0.000005042 8 1 0.000962942 -0.000134466 -0.000853518 9 1 0.000145349 -0.000475219 0.000008965 10 1 0.000241725 -0.000088510 -0.000029371 11 8 0.018753194 -0.002220622 -0.009367319 12 16 -0.015026172 0.001572607 0.004748827 13 8 0.017223885 -0.004716347 -0.033585249 14 6 -0.008290191 -0.000995906 0.002878332 15 1 -0.000400547 -0.000393612 0.000370873 16 1 0.000278841 -0.000614261 -0.002353748 17 6 -0.011252279 0.005575176 0.031433549 18 1 0.000285751 0.000434574 -0.003432651 19 1 -0.000404919 -0.000290644 -0.002030795 ------------------------------------------------------------------- Cartesian Forces: Max 0.033585249 RMS 0.007939273 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.134985024 RMS 0.022875479 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 --- -0.22872 -0.01914 -0.00343 0.00463 0.00796 Eigenvalues --- 0.00992 0.01312 0.01777 0.01919 0.02229 Eigenvalues --- 0.02291 0.02717 0.02980 0.03058 0.03355 Eigenvalues --- 0.04456 0.06372 0.07154 0.08523 0.09721 Eigenvalues --- 0.10376 0.10601 0.10940 0.11107 0.11177 Eigenvalues --- 0.11496 0.14834 0.14914 0.15100 0.16470 Eigenvalues --- 0.17442 0.22147 0.26107 0.26266 0.26417 Eigenvalues --- 0.26654 0.27473 0.27627 0.27878 0.28067 Eigenvalues --- 0.35488 0.39705 0.40409 0.43136 0.45780 Eigenvalues --- 0.50959 0.63969 0.65616 0.69629 0.73310 Eigenvalues --- 2.63829 Eigenvectors required to have negative eigenvalues: D35 D36 A11 R14 A20 1 -0.53535 -0.36001 0.27027 0.26176 0.23255 D37 D38 A12 R7 R13 1 -0.22137 -0.21452 -0.19060 -0.17197 -0.17052 RFO step: Lambda0=2.643623130D-04 Lambda=-2.84978993D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.04133895 RMS(Int)= 0.01208233 Iteration 2 RMS(Cart)= 0.02842655 RMS(Int)= 0.00093307 Iteration 3 RMS(Cart)= 0.00100779 RMS(Int)= 0.00019844 Iteration 4 RMS(Cart)= 0.00000176 RMS(Int)= 0.00019844 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 -0.00027 0.00000 -0.00726 -0.00727 2.55190 R2 2.73633 0.00373 0.00000 0.00933 0.00932 2.74565 R3 2.06011 -0.00049 0.00000 -0.00065 -0.00065 2.05945 R4 2.76109 0.00204 0.00000 0.01107 0.01108 2.77217 R5 2.05839 0.00025 0.00000 0.00100 0.00100 2.05939 R6 2.75785 -0.00114 0.00000 0.02563 0.02565 2.78349 R7 2.59241 -0.00321 0.00000 -0.02409 -0.02409 2.56832 R8 2.75657 -0.00002 0.00000 0.01524 0.01525 2.77182 R9 2.58993 -0.00580 0.00000 -0.02846 -0.02846 2.56147 R10 2.55901 -0.00084 0.00000 -0.00769 -0.00769 2.55132 R11 2.06101 -0.00049 0.00000 -0.00007 -0.00007 2.06094 R12 2.05540 -0.00022 0.00000 0.00076 0.00076 2.05616 R13 2.74754 0.00593 0.00000 -0.02609 -0.02609 2.72145 R14 3.85350 0.04248 0.00000 0.25772 0.25772 4.11122 R15 2.69829 0.00435 0.00000 0.00605 0.00605 2.70434 R16 2.04805 -0.00044 0.00000 -0.00039 -0.00039 2.04766 R17 2.04831 -0.00117 0.00000 -0.00744 -0.00744 2.04087 R18 2.05049 -0.00177 0.00000 -0.00411 -0.00411 2.04639 R19 2.04580 0.00015 0.00000 -0.00059 -0.00059 2.04521 A1 2.10879 0.00111 0.00000 -0.00053 -0.00055 2.10823 A2 2.12109 -0.00059 0.00000 0.00278 0.00279 2.12388 A3 2.05331 -0.00052 0.00000 -0.00225 -0.00224 2.05107 A4 2.12248 -0.00112 0.00000 0.00444 0.00444 2.12692 A5 2.11846 0.00088 0.00000 0.00086 0.00086 2.11932 A6 2.04207 0.00020 0.00000 -0.00524 -0.00524 2.03684 A7 2.05098 -0.00169 0.00000 -0.00221 -0.00221 2.04877 A8 2.10304 0.00892 0.00000 -0.00846 -0.00849 2.09454 A9 2.12251 -0.00618 0.00000 0.01179 0.01177 2.13428 A10 2.06225 0.00450 0.00000 -0.01012 -0.01012 2.05213 A11 2.11015 -0.00848 0.00000 0.01957 0.01955 2.12970 A12 2.10299 0.00516 0.00000 -0.00824 -0.00827 2.09472 A13 2.12386 -0.00302 0.00000 0.00537 0.00537 2.12924 A14 2.04202 0.00149 0.00000 -0.00623 -0.00623 2.03579 A15 2.11725 0.00157 0.00000 0.00090 0.00090 2.11814 A16 2.09759 0.00040 0.00000 0.00326 0.00324 2.10083 A17 2.05843 -0.00023 0.00000 -0.00424 -0.00423 2.05420 A18 2.12717 -0.00017 0.00000 0.00098 0.00099 2.12815 A19 2.16632 0.13499 0.00000 -0.08361 -0.08361 2.08271 A20 2.24693 0.03719 0.00000 -0.09407 -0.09407 2.15286 A21 1.59471 0.07702 0.00000 -0.00281 -0.00264 1.59207 A22 2.13122 0.00858 0.00000 -0.00303 -0.00339 2.12783 A23 2.16438 -0.01348 0.00000 0.01804 0.01752 2.18191 A24 1.72226 -0.05889 0.00000 -0.00581 -0.00581 1.71646 A25 1.52598 -0.00523 0.00000 -0.03918 -0.03893 1.48705 A26 1.97822 0.00169 0.00000 -0.00790 -0.00839 1.96983 A27 2.14664 0.00104 0.00000 0.01235 0.01146 2.15809 A28 2.12639 -0.00125 0.00000 0.00289 0.00199 2.12838 A29 1.94797 0.00130 0.00000 0.01064 0.00971 1.95768 D1 0.02014 -0.00285 0.00000 -0.00388 -0.00386 0.01629 D2 3.14133 -0.00543 0.00000 0.00012 0.00013 3.14147 D3 -3.12231 0.00067 0.00000 -0.00302 -0.00300 -3.12532 D4 -0.00112 -0.00192 0.00000 0.00097 0.00098 -0.00014 D5 -0.00487 0.00292 0.00000 0.00336 0.00338 -0.00149 D6 3.13477 0.00289 0.00000 0.00147 0.00147 3.13624 D7 3.13755 -0.00046 0.00000 0.00254 0.00256 3.14011 D8 -0.00600 -0.00049 0.00000 0.00064 0.00065 -0.00534 D9 -0.01004 -0.00289 0.00000 -0.00179 -0.00182 -0.01186 D10 -3.02982 -0.01190 0.00000 -0.01282 -0.01281 -3.04263 D11 -3.13208 -0.00042 0.00000 -0.00568 -0.00569 -3.13777 D12 0.13132 -0.00944 0.00000 -0.01672 -0.01668 0.11464 D13 -0.01409 0.00829 0.00000 0.00789 0.00786 -0.00623 D14 -3.02249 -0.00219 0.00000 -0.00172 -0.00179 -3.02428 D15 3.00425 0.01854 0.00000 0.01755 0.01758 3.02183 D16 -0.00415 0.00806 0.00000 0.00794 0.00793 0.00378 D17 -2.77224 0.00251 0.00000 -0.04936 -0.04946 -2.82170 D18 -0.03358 0.00617 0.00000 0.03338 0.03351 -0.00007 D19 0.49624 -0.00726 0.00000 -0.05979 -0.05992 0.43632 D20 -3.04830 -0.00360 0.00000 0.02295 0.02305 -3.02524 D21 0.02954 -0.00857 0.00000 -0.00867 -0.00864 0.02090 D22 -3.12320 -0.00517 0.00000 -0.00407 -0.00403 -3.12723 D23 3.03851 0.00078 0.00000 0.00310 0.00303 3.04153 D24 -0.11423 0.00418 0.00000 0.00771 0.00764 -0.10660 D25 1.13860 0.05051 0.00000 0.02370 0.02361 1.16221 D26 2.90381 0.03133 0.00000 0.01452 0.01454 2.91835 D27 -0.39427 0.00486 0.00000 0.07289 0.07304 -0.32123 D28 -1.86670 0.03987 0.00000 0.01394 0.01380 -1.85290 D29 -0.10148 0.02069 0.00000 0.00477 0.00473 -0.09676 D30 2.88362 -0.00578 0.00000 0.06313 0.06323 2.94685 D31 -0.02041 0.00300 0.00000 0.00295 0.00295 -0.01746 D32 3.12322 0.00304 0.00000 0.00492 0.00494 3.12816 D33 3.13281 -0.00054 0.00000 -0.00181 -0.00183 3.13098 D34 -0.00675 -0.00050 0.00000 0.00017 0.00016 -0.00659 D35 1.26047 0.07405 0.00000 0.27105 0.27105 1.53151 D36 -1.04923 0.03116 0.00000 -0.09810 -0.09825 -1.14748 D37 3.09093 0.01471 0.00000 -0.09372 -0.09358 2.99735 D38 1.11473 0.01475 0.00000 -0.07988 -0.07986 1.03486 Item Value Threshold Converged? Maximum Force 0.134985 0.000450 NO RMS Force 0.022875 0.000300 NO Maximum Displacement 0.258148 0.001800 NO RMS Displacement 0.058642 0.001200 NO Predicted change in Energy=-1.294088D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449415 1.684209 0.012739 2 6 0 -1.305466 1.264678 0.594951 3 6 0 -0.313716 2.208196 1.122404 4 6 0 -0.603433 3.645405 0.980618 5 6 0 -1.855576 4.023466 0.316796 6 6 0 -2.733911 3.101634 -0.132122 7 1 0 -3.191156 0.980620 -0.364731 8 1 0 -1.081637 0.204251 0.709051 9 1 0 -2.048161 5.091366 0.207668 10 1 0 -3.668211 3.383316 -0.613417 11 8 0 1.615613 3.976405 -0.308616 12 16 0 2.221932 2.670885 -0.264267 13 8 0 1.594833 1.494139 -0.783870 14 6 0 0.302995 4.597390 1.311410 15 1 0 0.176287 5.634048 1.022585 16 1 0 1.162386 4.440770 1.946451 17 6 0 0.875072 1.750581 1.596229 18 1 0 1.522670 2.324729 2.247110 19 1 0 1.122924 0.697069 1.599546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350407 0.000000 3 C 2.463155 1.466970 0.000000 4 C 2.861946 2.511862 1.472960 0.000000 5 C 2.432534 2.826819 2.514268 1.466783 0.000000 6 C 1.452934 2.437929 2.868696 2.464308 1.350101 7 H 1.089817 2.134832 3.463839 3.950615 3.392221 8 H 2.132122 1.089781 2.185488 3.484820 3.916536 9 H 3.436237 3.917286 3.486792 2.185290 1.090600 10 H 2.182773 3.395784 3.955581 3.464463 2.135587 11 O 4.677808 4.086881 2.982732 2.587634 3.527394 12 S 4.782441 3.893354 2.926849 3.237609 4.335110 13 O 4.126337 3.219555 2.790397 3.545946 4.417498 14 C 4.212948 3.769274 2.474733 1.355474 2.445010 15 H 4.849260 4.633557 3.462156 2.136451 2.687114 16 H 4.937912 4.243160 2.800414 2.164152 3.455143 17 C 3.682943 2.448143 1.359095 2.480990 3.776162 18 H 4.602189 3.442628 2.156584 2.805085 4.245512 19 H 4.031627 2.688581 2.138949 3.472185 4.645625 6 7 8 9 10 6 C 0.000000 7 H 2.182173 0.000000 8 H 3.439827 2.491150 0.000000 9 H 2.131841 4.304917 5.006940 0.000000 10 H 1.088074 2.462189 4.306477 2.493226 0.000000 11 O 4.440128 5.664178 4.747626 3.864315 5.325735 12 S 4.976282 5.671738 4.236177 4.931039 5.943336 13 O 4.663351 4.831675 3.325074 5.214844 5.594433 14 C 3.680199 5.300902 4.645397 2.643897 4.577052 15 H 4.026874 5.909205 5.582416 2.430383 4.745783 16 H 4.614638 6.022253 4.951252 3.708672 5.568285 17 C 4.223423 4.579566 2.647062 4.651262 5.309405 18 H 4.937895 5.554143 3.693842 4.956252 6.020670 19 H 4.863722 4.748692 2.428156 5.594905 5.921833 11 12 13 14 15 11 O 0.000000 12 S 1.440129 0.000000 13 O 2.527438 1.431072 0.000000 14 C 2.175563 3.142690 3.960961 0.000000 15 H 2.567399 3.823740 4.734384 1.083575 0.000000 16 H 2.346567 3.023641 4.040334 1.079981 1.802729 17 C 3.021775 2.474355 2.499738 2.917656 3.987315 18 H 3.044405 2.629791 3.143553 2.743743 3.776744 19 H 3.825947 2.928748 2.557086 3.995974 5.059918 16 17 18 19 16 H 0.000000 17 C 2.728062 0.000000 18 H 2.167448 1.082901 0.000000 19 H 3.759947 1.082280 1.796779 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 -2.497171 -1.128316 -0.355893 2 6 0 -1.401185 -1.458086 0.360812 3 6 0 -0.450250 -0.445226 0.831808 4 6 0 -0.725721 0.958317 0.479966 5 6 0 -1.923516 1.235337 -0.320033 6 6 0 -2.767241 0.255254 -0.707767 7 1 0 -3.209666 -1.881538 -0.691611 8 1 0 -1.188612 -2.492339 0.630543 9 1 0 -2.105295 2.277907 -0.583495 10 1 0 -3.662047 0.463397 -1.290781 11 8 0 1.584859 1.134260 -0.671604 12 16 0 2.183627 -0.149044 -0.409728 13 8 0 1.595270 -1.389097 -0.814787 14 6 0 0.154983 1.952929 0.749068 15 1 0 0.052386 2.941354 0.317068 16 1 0 0.963736 1.888431 1.461893 17 6 0 0.698548 -0.826684 1.449782 18 1 0 1.296303 -0.166452 2.065783 19 1 0 0.943444 -1.868507 1.610905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6920498 0.8360296 0.6952634 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 343.4119661057 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.007766 0.010823 -0.002922 Ang= -1.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.935586153918E-02 A.U. after 16 cycles NFock= 15 Conv=0.87D-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 0.000215859 -0.000951054 0.000247444 2 6 -0.002240624 -0.000038750 0.000260097 3 6 0.000675533 -0.001124201 0.001916866 4 6 -0.003046635 0.000145951 0.000581283 5 6 -0.000558357 0.000226270 -0.000004266 6 6 0.000045538 0.000796214 -0.000018565 7 1 0.000237624 0.000202822 -0.000088160 8 1 0.000700233 -0.000056376 -0.000691438 9 1 0.000120232 -0.000244878 0.000050830 10 1 0.000153008 -0.000116728 -0.000043089 11 8 0.015549225 0.004862581 -0.002150234 12 16 -0.017107792 -0.004763214 -0.005656706 13 8 0.015570511 -0.004804876 -0.015237477 14 6 -0.006526287 0.003507248 0.005762812 15 1 -0.000070995 0.000294260 0.000824562 16 1 0.001034328 -0.001259417 -0.002252099 17 6 -0.005477794 0.002936021 0.020921035 18 1 0.000644969 0.000542548 -0.002955372 19 1 0.000081425 -0.000154422 -0.001467522 ------------------------------------------------------------------- Cartesian Forces: Max 0.020921035 RMS 0.005497999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072821487 RMS 0.012866923 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 --- -0.22831 -0.01385 0.00044 0.00701 0.00894 Eigenvalues --- 0.01059 0.01427 0.01812 0.01978 0.02255 Eigenvalues --- 0.02304 0.02753 0.02986 0.03076 0.03645 Eigenvalues --- 0.04464 0.06373 0.07241 0.08542 0.09878 Eigenvalues --- 0.10380 0.10591 0.10941 0.11118 0.11176 Eigenvalues --- 0.11641 0.14837 0.14931 0.15101 0.16475 Eigenvalues --- 0.17393 0.22135 0.26107 0.26267 0.26418 Eigenvalues --- 0.26654 0.27475 0.27627 0.27875 0.28067 Eigenvalues --- 0.35607 0.39703 0.40417 0.43178 0.45832 Eigenvalues --- 0.50961 0.63969 0.65623 0.69633 0.73339 Eigenvalues --- 2.63818 Eigenvectors required to have negative eigenvalues: D35 D36 A11 R14 A20 1 0.54606 0.35428 -0.26824 -0.25252 -0.24192 D37 D38 A12 R7 R13 1 0.21620 0.21379 0.18964 0.17065 0.16895 RFO step: Lambda0=1.650385165D-04 Lambda=-1.45655600D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.757 Iteration 1 RMS(Cart)= 0.08698479 RMS(Int)= 0.02827983 Iteration 2 RMS(Cart)= 0.06494920 RMS(Int)= 0.00421475 Iteration 3 RMS(Cart)= 0.00581485 RMS(Int)= 0.00026178 Iteration 4 RMS(Cart)= 0.00006856 RMS(Int)= 0.00025808 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55190 0.00045 0.00000 0.00199 0.00200 2.55390 R2 2.74565 0.00177 0.00000 0.00190 0.00192 2.74757 R3 2.05945 -0.00026 0.00000 0.00064 0.00064 2.06009 R4 2.77217 0.00077 0.00000 -0.00702 -0.00703 2.76514 R5 2.05939 0.00013 0.00000 0.00141 0.00141 2.06080 R6 2.78349 -0.00237 0.00000 0.00356 0.00354 2.78703 R7 2.56832 0.00048 0.00000 0.00801 0.00801 2.57633 R8 2.77182 -0.00064 0.00000 -0.00451 -0.00452 2.76729 R9 2.56147 -0.00044 0.00000 -0.00584 -0.00584 2.55563 R10 2.55132 0.00009 0.00000 0.00100 0.00101 2.55233 R11 2.06094 -0.00027 0.00000 -0.00107 -0.00107 2.05987 R12 2.05616 -0.00014 0.00000 0.00081 0.00081 2.05697 R13 2.72145 0.00738 0.00000 0.00365 0.00365 2.72510 R14 4.11122 0.02696 0.00000 0.25127 0.25127 4.36249 R15 2.70434 0.00266 0.00000 0.01396 0.01396 2.71829 R16 2.04766 0.00007 0.00000 0.00010 0.00010 2.04776 R17 2.04087 -0.00032 0.00000 -0.00289 -0.00289 2.03798 R18 2.04639 -0.00110 0.00000 -0.00193 -0.00193 2.04446 R19 2.04521 0.00016 0.00000 0.00505 0.00505 2.05026 A1 2.10823 0.00056 0.00000 0.00407 0.00404 2.11227 A2 2.12388 -0.00023 0.00000 -0.00194 -0.00193 2.12195 A3 2.05107 -0.00032 0.00000 -0.00213 -0.00211 2.04896 A4 2.12692 -0.00081 0.00000 -0.00637 -0.00644 2.12048 A5 2.11932 0.00064 0.00000 0.00467 0.00469 2.12402 A6 2.03684 0.00015 0.00000 0.00180 0.00182 2.03866 A7 2.04877 -0.00086 0.00000 0.00106 0.00093 2.04970 A8 2.09454 0.00625 0.00000 0.02243 0.02245 2.11700 A9 2.13428 -0.00485 0.00000 -0.02217 -0.02214 2.11214 A10 2.05213 0.00317 0.00000 0.00801 0.00789 2.06002 A11 2.12970 -0.00720 0.00000 -0.04050 -0.04051 2.08920 A12 2.09472 0.00462 0.00000 0.03381 0.03388 2.12860 A13 2.12924 -0.00203 0.00000 -0.01009 -0.01019 2.11905 A14 2.03579 0.00094 0.00000 0.00312 0.00314 2.03892 A15 2.11814 0.00110 0.00000 0.00704 0.00706 2.12520 A16 2.10083 0.00003 0.00000 0.00362 0.00358 2.10441 A17 2.05420 -0.00010 0.00000 -0.00255 -0.00253 2.05166 A18 2.12815 0.00006 0.00000 -0.00109 -0.00107 2.12708 A19 2.08271 0.07282 0.00000 -0.08223 -0.08223 2.00048 A20 2.15286 0.02907 0.00000 0.04023 0.04023 2.19309 A21 1.59207 0.04071 0.00000 -0.09239 -0.09169 1.50038 A22 2.12783 0.00585 0.00000 0.01323 0.01240 2.14024 A23 2.18191 -0.00754 0.00000 0.01283 0.01147 2.19337 A24 1.71646 -0.03141 0.00000 0.02284 0.02313 1.73958 A25 1.48705 -0.00376 0.00000 0.00629 0.00717 1.49423 A26 1.96983 0.00066 0.00000 -0.01948 -0.02028 1.94954 A27 2.15809 0.00059 0.00000 0.00177 0.00174 2.15983 A28 2.12838 -0.00046 0.00000 -0.00656 -0.00659 2.12179 A29 1.95768 0.00071 0.00000 0.00877 0.00874 1.96642 D1 0.01629 -0.00157 0.00000 -0.00292 -0.00296 0.01333 D2 3.14147 -0.00291 0.00000 0.00496 0.00499 -3.13673 D3 -3.12532 0.00032 0.00000 -0.00357 -0.00361 -3.12893 D4 -0.00014 -0.00102 0.00000 0.00431 0.00433 0.00420 D5 -0.00149 0.00167 0.00000 0.01046 0.01041 0.00892 D6 3.13624 0.00157 0.00000 0.00550 0.00552 -3.14143 D7 3.14011 -0.00014 0.00000 0.01108 0.01104 -3.13204 D8 -0.00534 -0.00025 0.00000 0.00613 0.00615 0.00080 D9 -0.01186 -0.00168 0.00000 -0.01963 -0.01947 -0.03133 D10 -3.04263 -0.00672 0.00000 -0.03116 -0.03115 -3.07378 D11 -3.13777 -0.00040 0.00000 -0.02718 -0.02707 3.11834 D12 0.11464 -0.00544 0.00000 -0.03871 -0.03876 0.07589 D13 -0.00623 0.00466 0.00000 0.03395 0.03407 0.02784 D14 -3.02428 -0.00125 0.00000 0.01914 0.01947 -3.00481 D15 3.02183 0.01059 0.00000 0.04884 0.04875 3.07058 D16 0.00378 0.00468 0.00000 0.03403 0.03415 0.03793 D17 -2.82170 0.00044 0.00000 -0.02901 -0.02905 -2.85075 D18 -0.00007 0.00389 0.00000 -0.01161 -0.01165 -0.01172 D19 0.43632 -0.00516 0.00000 -0.04282 -0.04279 0.39353 D20 -3.02524 -0.00171 0.00000 -0.02543 -0.02539 -3.05063 D21 0.02090 -0.00478 0.00000 -0.02821 -0.02824 -0.00734 D22 -3.12723 -0.00281 0.00000 -0.01588 -0.01599 3.13996 D23 3.04153 0.00013 0.00000 -0.01917 -0.01883 3.02270 D24 -0.10660 0.00209 0.00000 -0.00684 -0.00658 -0.11318 D25 1.16221 0.02780 0.00000 0.03935 0.03910 1.20130 D26 2.91835 0.01731 0.00000 0.00936 0.00918 2.92753 D27 -0.32123 0.00354 0.00000 0.09699 0.09727 -0.22396 D28 -1.85290 0.02188 0.00000 0.02614 0.02598 -1.82692 D29 -0.09676 0.01139 0.00000 -0.00386 -0.00394 -0.10069 D30 2.94685 -0.00238 0.00000 0.08377 0.08415 3.03100 D31 -0.01746 0.00165 0.00000 0.00591 0.00596 -0.01150 D32 3.12816 0.00176 0.00000 0.01108 0.01107 3.13923 D33 3.13098 -0.00040 0.00000 -0.00698 -0.00688 3.12410 D34 -0.00659 -0.00030 0.00000 -0.00181 -0.00177 -0.00836 D35 1.53151 0.04375 0.00000 0.40505 0.40505 1.93656 D36 -1.14748 0.01791 0.00000 -0.26660 -0.26701 -1.41449 D37 2.99735 0.00805 0.00000 -0.26544 -0.26547 2.73188 D38 1.03486 0.00690 0.00000 -0.24583 -0.24539 0.78948 Item Value Threshold Converged? Maximum Force 0.072821 0.000450 NO RMS Force 0.012867 0.000300 NO Maximum Displacement 0.653090 0.001800 NO RMS Displacement 0.107935 0.001200 NO Predicted change in Energy=-1.028889D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452664 1.705779 -0.006453 2 6 0 -1.306574 1.283723 0.572171 3 6 0 -0.337865 2.228925 1.128320 4 6 0 -0.639433 3.666711 0.998094 5 6 0 -1.898505 4.050400 0.356255 6 6 0 -2.760486 3.122737 -0.113469 7 1 0 -3.180750 1.002342 -0.410807 8 1 0 -1.062589 0.224013 0.654260 9 1 0 -2.102174 5.117902 0.271774 10 1 0 -3.699292 3.399442 -0.589826 11 8 0 1.478431 3.840298 -0.486315 12 16 0 2.228758 2.628356 -0.267809 13 8 0 1.940434 1.346567 -0.853515 14 6 0 0.292339 4.581408 1.350326 15 1 0 0.204442 5.631711 1.098556 16 1 0 1.192197 4.379294 1.909316 17 6 0 0.852080 1.804298 1.640573 18 1 0 1.478099 2.406663 2.285337 19 1 0 1.117582 0.752588 1.663746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351466 0.000000 3 C 2.456373 1.463252 0.000000 4 C 2.853449 2.510999 1.474833 0.000000 5 C 2.436369 2.837517 2.519812 1.464389 0.000000 6 C 1.453952 2.442526 2.865315 2.455675 1.350633 7 H 1.090155 2.134938 3.457661 3.942355 3.394584 8 H 2.136465 1.090529 2.183948 3.485607 3.927951 9 H 3.441341 3.927359 3.491797 2.184744 1.090036 10 H 2.182406 3.398765 3.952383 3.457695 2.135802 11 O 4.498882 3.925903 2.915905 2.592094 3.486798 12 S 4.778615 3.874554 2.948944 3.302606 4.409757 13 O 4.488413 3.546771 3.145929 3.932841 4.848887 14 C 4.200611 3.746568 2.445531 1.352382 2.463725 15 H 4.867669 4.633061 3.445858 2.140898 2.733851 16 H 4.909467 4.196948 2.752296 2.166326 3.474566 17 C 3.693743 2.464197 1.363334 2.471026 3.776263 18 H 4.603742 3.456926 2.160556 2.780046 4.221929 19 H 4.055218 2.711120 2.141162 3.467320 4.656380 6 7 8 9 10 6 C 0.000000 7 H 2.181997 0.000000 8 H 3.445992 2.495350 0.000000 9 H 2.135993 4.308953 5.017687 0.000000 10 H 1.088503 2.459070 4.310835 2.499248 0.000000 11 O 4.315358 5.455975 4.564561 3.876558 5.197488 12 S 5.016052 5.650412 4.179000 5.024536 5.986655 13 O 5.079478 5.151797 3.542832 5.641979 6.007523 14 C 3.686483 5.289013 4.615976 2.680447 4.592859 15 H 4.068753 5.930326 5.571891 2.503607 4.803415 16 H 4.614574 5.992449 4.891379 3.752329 5.579649 17 C 4.226769 4.595108 2.671343 4.645557 5.313581 18 H 4.922665 5.562930 3.725516 4.921749 6.004794 19 H 4.880113 4.779311 2.460000 5.600034 5.940261 11 12 13 14 15 11 O 0.000000 12 S 1.442061 0.000000 13 O 2.562612 1.438459 0.000000 14 C 2.308529 3.191001 4.247037 0.000000 15 H 2.709986 3.871040 5.018637 1.083629 0.000000 16 H 2.472143 2.979951 4.170194 1.078455 1.789285 17 C 3.010193 2.493238 2.759440 2.847787 3.919478 18 H 3.120475 2.670429 3.345138 2.647600 3.664913 19 H 3.779805 2.912751 2.714129 3.929264 4.995909 16 17 18 19 16 H 0.000000 17 C 2.611226 0.000000 18 H 2.028399 1.081880 0.000000 19 H 3.635776 1.084953 1.803417 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 -2.410374 -1.292723 -0.357905 2 6 0 -1.303057 -1.509093 0.386066 3 6 0 -0.467115 -0.402353 0.852365 4 6 0 -0.855588 0.960998 0.445558 5 6 0 -2.065709 1.119137 -0.363784 6 6 0 -2.805963 0.053515 -0.738864 7 1 0 -3.040583 -2.115413 -0.696218 8 1 0 -0.993756 -2.514354 0.674225 9 1 0 -2.335326 2.135204 -0.652043 10 1 0 -3.707829 0.162583 -1.338514 11 8 0 1.386594 1.069546 -0.850507 12 16 0 2.194992 -0.017670 -0.356550 13 8 0 2.061151 -1.399841 -0.731856 14 6 0 -0.033019 2.000359 0.713971 15 1 0 -0.169250 2.981722 0.275086 16 1 0 0.816331 1.974942 1.378068 17 6 0 0.690756 -0.628499 1.535644 18 1 0 1.202067 0.126225 2.118240 19 1 0 1.026927 -1.633878 1.766564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6706188 0.7993671 0.6759861 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7358146656 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998851 0.029092 0.008205 -0.037187 Ang= 5.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.176111396161E-02 A.U. after 17 cycles NFock= 16 Conv=0.38D-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 0.001010392 -0.001630085 0.000797724 2 6 -0.002213733 -0.000618171 -0.001105871 3 6 0.008163315 -0.003481926 0.003983280 4 6 0.002003586 0.000988520 0.003529449 5 6 -0.001012527 -0.000397188 -0.000478220 6 6 0.000285342 0.001676565 -0.000034583 7 1 0.000134352 0.000130015 -0.000034598 8 1 0.000104034 0.000185923 -0.000449411 9 1 -0.000049376 -0.000151280 0.000178758 10 1 0.000088824 -0.000067901 0.000071927 11 8 0.015519367 -0.000713988 -0.000160570 12 16 -0.017158539 -0.008922384 -0.011034935 13 8 0.010378647 0.006968610 -0.000165016 14 6 -0.006692902 0.008588287 -0.000480471 15 1 -0.001897012 0.000196732 0.001242076 16 1 0.000336700 -0.001873952 -0.000798230 17 6 -0.010064180 -0.002182563 0.008758992 18 1 0.000801601 0.000172902 -0.002994073 19 1 0.000262110 0.001131884 -0.000826228 ------------------------------------------------------------------- Cartesian Forces: Max 0.017158539 RMS 0.004855302 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 0.028975935 RMS 0.005696147 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 --- -0.22853 -0.00306 0.00564 0.00791 0.00847 Eigenvalues --- 0.01027 0.01407 0.01825 0.01967 0.02254 Eigenvalues --- 0.02303 0.02757 0.02989 0.03076 0.03658 Eigenvalues --- 0.04490 0.06374 0.07241 0.08554 0.09990 Eigenvalues --- 0.10388 0.10581 0.10941 0.11122 0.11178 Eigenvalues --- 0.11670 0.14828 0.14892 0.15099 0.16464 Eigenvalues --- 0.17337 0.22183 0.26104 0.26266 0.26425 Eigenvalues --- 0.26654 0.27477 0.27628 0.27874 0.28067 Eigenvalues --- 0.35766 0.39721 0.40420 0.43193 0.45839 Eigenvalues --- 0.51022 0.63966 0.65627 0.69631 0.73337 Eigenvalues --- 2.63924 Eigenvectors required to have negative eigenvalues: D35 D36 R14 A11 A20 1 0.51390 0.37469 -0.26941 -0.26494 -0.24121 D37 D38 A12 R7 R13 1 0.23845 0.23399 0.18691 0.16909 0.16779 RFO step: Lambda0=2.571187068D-04 Lambda=-8.87166120D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.06301113 RMS(Int)= 0.00879111 Iteration 2 RMS(Cart)= 0.01497832 RMS(Int)= 0.00031686 Iteration 3 RMS(Cart)= 0.00005234 RMS(Int)= 0.00031645 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00031645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55390 -0.00129 0.00000 -0.00401 -0.00407 2.54983 R2 2.74757 0.00088 0.00000 0.00423 0.00417 2.75174 R3 2.06009 -0.00016 0.00000 0.00017 0.00017 2.06027 R4 2.76514 0.00180 0.00000 0.00781 0.00781 2.77295 R5 2.06080 -0.00019 0.00000 0.00070 0.00070 2.06150 R6 2.78703 0.00561 0.00000 0.02132 0.02139 2.80842 R7 2.57633 -0.00573 0.00000 -0.00766 -0.00766 2.56867 R8 2.76729 0.00055 0.00000 0.00652 0.00659 2.77388 R9 2.55563 0.00024 0.00000 -0.02275 -0.02275 2.53288 R10 2.55233 -0.00094 0.00000 -0.00492 -0.00492 2.54741 R11 2.05987 -0.00015 0.00000 0.00072 0.00072 2.06059 R12 2.05697 -0.00013 0.00000 0.00064 0.00064 2.05761 R13 2.72510 -0.00358 0.00000 -0.01777 -0.01777 2.70733 R14 4.36249 0.01438 0.00000 0.27743 0.27743 4.63992 R15 2.71829 -0.00822 0.00000 -0.00047 -0.00047 2.71782 R16 2.04776 0.00006 0.00000 -0.00507 -0.00507 2.04270 R17 2.03798 0.00022 0.00000 0.00218 0.00218 2.04016 R18 2.04446 -0.00122 0.00000 0.00087 0.00087 2.04533 R19 2.05026 -0.00105 0.00000 -0.00264 -0.00264 2.04762 A1 2.11227 0.00042 0.00000 -0.00012 -0.00018 2.11209 A2 2.12195 -0.00018 0.00000 0.00134 0.00137 2.12333 A3 2.04896 -0.00024 0.00000 -0.00123 -0.00120 2.04776 A4 2.12048 0.00072 0.00000 0.00604 0.00601 2.12649 A5 2.12402 -0.00045 0.00000 -0.00192 -0.00196 2.12205 A6 2.03866 -0.00028 0.00000 -0.00401 -0.00404 2.03461 A7 2.04970 -0.00148 0.00000 -0.00674 -0.00660 2.04310 A8 2.11700 -0.00182 0.00000 -0.01637 -0.01645 2.10055 A9 2.11214 0.00351 0.00000 0.02273 0.02266 2.13480 A10 2.06002 -0.00068 0.00000 -0.00432 -0.00460 2.05542 A11 2.08920 0.00438 0.00000 -0.00247 -0.00306 2.08613 A12 2.12860 -0.00343 0.00000 0.01234 0.01177 2.14037 A13 2.11905 0.00062 0.00000 0.00504 0.00517 2.12422 A14 2.03892 -0.00032 0.00000 -0.00649 -0.00656 2.03237 A15 2.12520 -0.00030 0.00000 0.00146 0.00139 2.12659 A16 2.10441 0.00037 0.00000 0.00050 0.00051 2.10491 A17 2.05166 -0.00022 0.00000 -0.00168 -0.00169 2.04998 A18 2.12708 -0.00015 0.00000 0.00120 0.00120 2.12828 A19 2.00048 0.02898 0.00000 -0.04644 -0.04644 1.95404 A20 2.19309 0.01442 0.00000 -0.03081 -0.03081 2.16228 A21 1.50038 0.01851 0.00000 -0.03049 -0.03064 1.46975 A22 2.14024 0.00259 0.00000 0.03185 0.03109 2.17132 A23 2.19337 -0.00404 0.00000 -0.02368 -0.02530 2.16807 A24 1.73958 -0.01264 0.00000 0.01651 0.01677 1.75636 A25 1.49423 -0.00298 0.00000 -0.05978 -0.06047 1.43376 A26 1.94954 0.00139 0.00000 -0.00750 -0.00817 1.94137 A27 2.15983 0.00049 0.00000 0.00225 0.00206 2.16190 A28 2.12179 0.00028 0.00000 0.00334 0.00315 2.12494 A29 1.96642 0.00000 0.00000 0.00324 0.00305 1.96948 D1 0.01333 -0.00075 0.00000 -0.00614 -0.00619 0.00714 D2 -3.13673 -0.00134 0.00000 0.00996 0.00998 -3.12675 D3 -3.12893 0.00013 0.00000 -0.00924 -0.00930 -3.13823 D4 0.00420 -0.00046 0.00000 0.00686 0.00687 0.01106 D5 0.00892 0.00068 0.00000 -0.00400 -0.00407 0.00485 D6 -3.14143 0.00084 0.00000 -0.00175 -0.00175 3.14001 D7 -3.13204 -0.00016 0.00000 -0.00103 -0.00108 -3.13312 D8 0.00080 -0.00001 0.00000 0.00123 0.00123 0.00203 D9 -0.03133 -0.00066 0.00000 0.01468 0.01476 -0.01656 D10 -3.07378 -0.00320 0.00000 0.01759 0.01764 -3.05614 D11 3.11834 -0.00009 0.00000 -0.00067 -0.00064 3.11769 D12 0.07589 -0.00264 0.00000 0.00223 0.00223 0.07812 D13 0.02784 0.00211 0.00000 -0.01333 -0.01338 0.01446 D14 -3.00481 -0.00032 0.00000 -0.07022 -0.06988 -3.07468 D15 3.07058 0.00433 0.00000 -0.01857 -0.01870 3.05188 D16 0.03793 0.00190 0.00000 -0.07545 -0.07520 -0.03727 D17 -2.85075 -0.00125 0.00000 -0.05468 -0.05473 -2.90548 D18 -0.01172 0.00200 0.00000 -0.01701 -0.01702 -0.02874 D19 0.39353 -0.00359 0.00000 -0.04990 -0.04989 0.34363 D20 -3.05063 -0.00034 0.00000 -0.01224 -0.01219 -3.06282 D21 -0.00734 -0.00231 0.00000 0.00376 0.00382 -0.00353 D22 3.13996 -0.00159 0.00000 0.00122 0.00123 3.14119 D23 3.02270 0.00070 0.00000 0.06099 0.06118 3.08387 D24 -0.11318 0.00142 0.00000 0.05846 0.05859 -0.05459 D25 1.20130 0.01162 0.00000 0.02974 0.03032 1.23163 D26 2.92753 0.00847 0.00000 0.03085 0.03085 2.95838 D27 -0.22396 0.00099 0.00000 0.12234 0.12204 -0.10192 D28 -1.82692 0.00889 0.00000 -0.02833 -0.02794 -1.85486 D29 -0.10069 0.00574 0.00000 -0.02723 -0.02741 -0.12810 D30 3.03100 -0.00174 0.00000 0.06427 0.06378 3.09478 D31 -0.01150 0.00092 0.00000 0.00507 0.00509 -0.00641 D32 3.13923 0.00075 0.00000 0.00272 0.00269 -3.14127 D33 3.12410 0.00016 0.00000 0.00770 0.00779 3.13189 D34 -0.00836 0.00000 0.00000 0.00536 0.00539 -0.00297 D35 1.93656 0.01718 0.00000 -0.01371 -0.01371 1.92285 D36 -1.41449 0.00882 0.00000 0.11664 0.11562 -1.29887 D37 2.73188 0.00360 0.00000 0.08871 0.08862 2.82050 D38 0.78948 0.00244 0.00000 0.10573 0.10684 0.89632 Item Value Threshold Converged? Maximum Force 0.028976 0.000450 NO RMS Force 0.005696 0.000300 NO Maximum Displacement 0.341604 0.001800 NO RMS Displacement 0.063188 0.001200 NO Predicted change in Energy=-3.617999D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.426200 1.697548 -0.004843 2 6 0 -1.287944 1.290833 0.594820 3 6 0 -0.319025 2.245639 1.145050 4 6 0 -0.633628 3.690354 0.995145 5 6 0 -1.890887 4.050899 0.328839 6 6 0 -2.738654 3.113379 -0.139701 7 1 0 -3.145553 0.985444 -0.409905 8 1 0 -1.038052 0.233104 0.688733 9 1 0 -2.100311 5.116513 0.230788 10 1 0 -3.672045 3.376547 -0.634780 11 8 0 1.570633 3.840156 -0.514830 12 16 0 2.166235 2.558416 -0.280518 13 8 0 1.759665 1.351110 -0.948019 14 6 0 0.252880 4.605971 1.410199 15 1 0 0.184123 5.663419 1.196832 16 1 0 1.164574 4.372302 1.939128 17 6 0 0.863221 1.808392 1.653725 18 1 0 1.522686 2.418559 2.257270 19 1 0 1.112310 0.754572 1.692602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349310 0.000000 3 C 2.462284 1.467382 0.000000 4 C 2.860868 2.519144 1.486152 0.000000 5 C 2.436424 2.837649 2.529015 1.467875 0.000000 6 C 1.456156 2.442490 2.873702 2.460063 1.348029 7 H 1.090246 2.133880 3.463413 3.949743 3.393662 8 H 2.133682 1.090897 2.185296 3.494284 3.928411 9 H 3.442535 3.927885 3.500110 2.183880 1.090415 10 H 2.183573 3.397949 3.960996 3.462240 2.134440 11 O 4.563500 3.987711 2.978002 2.676048 3.569077 12 S 4.680550 3.782108 2.882116 3.278389 4.365669 13 O 4.304772 3.416418 3.082543 3.869858 4.716541 14 C 4.199849 3.745547 2.443061 1.340344 2.464382 15 H 4.897545 4.652839 3.455006 2.145317 2.767545 16 H 4.881290 4.161425 2.711886 2.142356 3.468743 17 C 3.685570 2.452888 1.359280 2.493204 3.790683 18 H 4.607680 3.454729 2.158434 2.803589 4.246866 19 H 4.036283 2.693311 2.138180 3.486195 4.663134 6 7 8 9 10 6 C 0.000000 7 H 2.183274 0.000000 8 H 3.445916 2.492906 0.000000 9 H 2.134781 4.309147 5.018544 0.000000 10 H 1.088843 2.458686 4.309390 2.499407 0.000000 11 O 4.386215 5.513873 4.611358 3.957381 5.264503 12 S 4.938193 5.541306 4.076025 5.000870 5.905959 13 O 4.898352 4.948176 3.428719 5.519715 5.805514 14 C 3.685010 5.288699 4.616165 2.681262 4.593305 15 H 4.102640 5.962533 5.589293 2.539879 4.842997 16 H 4.598001 5.963720 4.852629 3.759222 5.568610 17 C 4.229997 4.583239 2.650958 4.663790 5.316484 18 H 4.938347 5.564180 3.714014 4.950929 6.022203 19 H 4.873524 4.754286 2.429761 5.611092 5.931401 11 12 13 14 15 11 O 0.000000 12 S 1.432655 0.000000 13 O 2.533522 1.438209 0.000000 14 C 2.455338 3.272909 4.292518 0.000000 15 H 2.859456 3.968926 5.067419 1.080949 0.000000 16 H 2.543614 3.036500 4.221061 1.079609 1.783051 17 C 3.054690 2.449832 2.789586 2.873721 3.940960 18 H 3.115731 2.621847 3.386663 2.667342 3.666797 19 H 3.821471 2.873641 2.783488 3.956216 5.020368 16 17 18 19 16 H 0.000000 17 C 2.597288 0.000000 18 H 2.011609 1.082342 0.000000 19 H 3.626496 1.083555 1.804469 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 -2.359909 -1.318005 -0.307110 2 6 0 -1.265649 -1.479790 0.465586 3 6 0 -0.440405 -0.341953 0.886902 4 6 0 -0.848908 1.003953 0.406995 5 6 0 -2.050196 1.095447 -0.431572 6 6 0 -2.765666 0.003020 -0.766071 7 1 0 -2.972717 -2.165217 -0.615872 8 1 0 -0.945456 -2.466441 0.803302 9 1 0 -2.330452 2.092961 -0.771317 10 1 0 -3.657106 0.066476 -1.388073 11 8 0 1.488585 1.063087 -0.894489 12 16 0 2.153553 -0.079046 -0.341451 13 8 0 1.918140 -1.430776 -0.772556 14 6 0 -0.087490 2.068060 0.697584 15 1 0 -0.215119 3.048241 0.260085 16 1 0 0.776442 2.038042 1.344325 17 6 0 0.709779 -0.547536 1.581492 18 1 0 1.249540 0.234603 2.099546 19 1 0 1.034882 -1.541601 1.864749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6225232 0.8158300 0.6900342 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7265734100 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 0.018134 -0.000676 0.001685 Ang= 2.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.712350599713E-03 A.U. after 16 cycles NFock= 15 Conv=0.57D-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 -0.000009252 -0.000191330 0.000125344 2 6 -0.000260460 -0.000088320 -0.000190392 3 6 0.000814390 -0.001135657 -0.000952995 4 6 -0.005557328 -0.010253261 0.003781119 5 6 0.001458633 0.000979214 0.000807513 6 6 -0.000511299 -0.000193481 -0.000235030 7 1 0.000089352 0.000115634 0.000011595 8 1 -0.000103961 0.000109549 -0.000152547 9 1 0.000038507 -0.000115618 -0.000040147 10 1 0.000126977 -0.000065198 0.000054980 11 8 0.009510857 0.005629920 0.002338482 12 16 -0.011897699 -0.010714023 -0.014553281 13 8 0.010717055 0.002501395 0.000763492 14 6 0.005017459 0.011877907 -0.001727442 15 1 -0.003748627 0.000890268 0.001389942 16 1 0.000686423 -0.000351813 0.001326561 17 6 -0.006749658 0.000896785 0.008345103 18 1 0.000177992 -0.000027474 -0.001010250 19 1 0.000200637 0.000135503 -0.000082050 ------------------------------------------------------------------- Cartesian Forces: Max 0.014553281 RMS 0.004550866 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 0.036056381 RMS 0.006455757 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 --- -0.22795 0.00202 0.00530 0.00827 0.00988 Eigenvalues --- 0.01079 0.01442 0.01836 0.02002 0.02260 Eigenvalues --- 0.02307 0.02775 0.02989 0.03077 0.03811 Eigenvalues --- 0.04505 0.06363 0.07231 0.08613 0.10023 Eigenvalues --- 0.10377 0.10576 0.10941 0.11124 0.11176 Eigenvalues --- 0.11696 0.14823 0.14887 0.15105 0.16454 Eigenvalues --- 0.17337 0.22167 0.26101 0.26266 0.26427 Eigenvalues --- 0.26653 0.27479 0.27628 0.27875 0.28067 Eigenvalues --- 0.35920 0.39739 0.40450 0.43221 0.45866 Eigenvalues --- 0.51015 0.63965 0.65733 0.69639 0.73378 Eigenvalues --- 2.64556 Eigenvectors required to have negative eigenvalues: D35 D36 R14 A11 A20 1 0.51674 0.36135 -0.29609 -0.26464 -0.23720 D37 D38 A12 R7 R13 1 0.22924 0.22787 0.18622 0.16949 0.16940 RFO step: Lambda0=3.423840603D-04 Lambda=-5.57174647D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.920 Iteration 1 RMS(Cart)= 0.06072896 RMS(Int)= 0.00490503 Iteration 2 RMS(Cart)= 0.00757240 RMS(Int)= 0.00055856 Iteration 3 RMS(Cart)= 0.00003422 RMS(Int)= 0.00055838 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00055838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54983 -0.00031 0.00000 0.00075 0.00075 2.55058 R2 2.75174 -0.00025 0.00000 -0.00020 -0.00021 2.75152 R3 2.06027 -0.00014 0.00000 0.00015 0.00015 2.06041 R4 2.77295 0.00037 0.00000 -0.00345 -0.00343 2.76952 R5 2.06150 -0.00014 0.00000 -0.00011 -0.00011 2.06139 R6 2.80842 -0.00018 0.00000 -0.01005 -0.01003 2.79839 R7 2.56867 -0.00315 0.00000 0.00004 0.00004 2.56870 R8 2.77388 -0.00092 0.00000 0.00355 0.00355 2.77743 R9 2.53288 0.01028 0.00000 0.01394 0.01394 2.54682 R10 2.54741 0.00039 0.00000 0.00089 0.00087 2.54828 R11 2.06059 -0.00012 0.00000 0.00028 0.00028 2.06087 R12 2.05761 -0.00015 0.00000 -0.00009 -0.00009 2.05752 R13 2.70733 0.00460 0.00000 0.00041 0.00041 2.70774 R14 4.63992 0.01425 0.00000 0.24120 0.24120 4.88112 R15 2.71782 -0.00548 0.00000 -0.00858 -0.00858 2.70924 R16 2.04270 0.00083 0.00000 0.00279 0.00279 2.04549 R17 2.04016 0.00131 0.00000 0.00128 0.00128 2.04145 R18 2.04533 -0.00047 0.00000 0.00051 0.00051 2.04584 R19 2.04762 -0.00009 0.00000 0.00033 0.00033 2.04796 A1 2.11209 -0.00019 0.00000 -0.00110 -0.00111 2.11099 A2 2.12333 0.00013 0.00000 0.00058 0.00058 2.12390 A3 2.04776 0.00007 0.00000 0.00052 0.00052 2.04828 A4 2.12649 0.00004 0.00000 -0.00399 -0.00397 2.12253 A5 2.12205 -0.00014 0.00000 0.00161 0.00159 2.12364 A6 2.03461 0.00011 0.00000 0.00236 0.00234 2.03695 A7 2.04310 0.00014 0.00000 0.00976 0.00965 2.05275 A8 2.10055 0.00075 0.00000 0.00823 0.00806 2.10861 A9 2.13480 -0.00060 0.00000 -0.01496 -0.01517 2.11963 A10 2.05542 -0.00034 0.00000 -0.00658 -0.00655 2.04887 A11 2.08613 0.00551 0.00000 0.03777 0.03774 2.12387 A12 2.14037 -0.00505 0.00000 -0.03147 -0.03149 2.10888 A13 2.12422 0.00045 0.00000 0.00172 0.00169 2.12591 A14 2.03237 -0.00022 0.00000 0.00153 0.00153 2.03389 A15 2.12659 -0.00024 0.00000 -0.00327 -0.00328 2.12331 A16 2.10491 -0.00011 0.00000 -0.00004 -0.00008 2.10484 A17 2.04998 0.00003 0.00000 -0.00006 -0.00006 2.04992 A18 2.12828 0.00009 0.00000 0.00005 0.00006 2.12834 A19 1.95404 0.03606 0.00000 -0.04768 -0.04768 1.90637 A20 2.16228 0.01768 0.00000 0.03068 0.03068 2.19296 A21 1.46975 0.02095 0.00000 0.00533 0.00610 1.47585 A22 2.17132 -0.00009 0.00000 -0.02986 -0.03119 2.14013 A23 2.16807 -0.00040 0.00000 0.00945 0.00857 2.17664 A24 1.75636 -0.01463 0.00000 0.11804 0.11912 1.87548 A25 1.43376 -0.00134 0.00000 -0.09425 -0.09335 1.34041 A26 1.94137 0.00108 0.00000 0.02221 0.02407 1.96544 A27 2.16190 0.00003 0.00000 -0.00424 -0.00425 2.15765 A28 2.12494 0.00026 0.00000 0.00407 0.00407 2.12901 A29 1.96948 -0.00009 0.00000 0.00141 0.00141 1.97089 D1 0.00714 -0.00084 0.00000 0.00167 0.00154 0.00868 D2 -3.12675 -0.00181 0.00000 0.00658 0.00645 -3.12030 D3 -3.13823 0.00026 0.00000 -0.00150 -0.00155 -3.13978 D4 0.01106 -0.00071 0.00000 0.00341 0.00336 0.01442 D5 0.00485 0.00083 0.00000 0.00800 0.00799 0.01284 D6 3.14001 0.00087 0.00000 -0.00020 -0.00015 3.13986 D7 -3.13312 -0.00023 0.00000 0.01104 0.01095 -3.12217 D8 0.00203 -0.00018 0.00000 0.00284 0.00282 0.00485 D9 -0.01656 -0.00080 0.00000 -0.01389 -0.01385 -0.03041 D10 -3.05614 -0.00388 0.00000 -0.04552 -0.04576 -3.10189 D11 3.11769 0.00013 0.00000 -0.01857 -0.01852 3.09917 D12 0.07812 -0.00295 0.00000 -0.05020 -0.05043 0.02768 D13 0.01446 0.00237 0.00000 0.01656 0.01656 0.03102 D14 -3.07468 -0.00002 0.00000 0.02344 0.02358 -3.05110 D15 3.05188 0.00560 0.00000 0.05035 0.05016 3.10204 D16 -0.03727 0.00321 0.00000 0.05723 0.05718 0.01992 D17 -2.90548 0.00087 0.00000 -0.02027 -0.02038 -2.92585 D18 -0.02874 0.00180 0.00000 -0.01401 -0.01411 -0.04286 D19 0.34363 -0.00243 0.00000 -0.05518 -0.05507 0.28856 D20 -3.06282 -0.00149 0.00000 -0.04891 -0.04881 -3.11163 D21 -0.00353 -0.00248 0.00000 -0.00780 -0.00782 -0.01135 D22 3.14119 -0.00152 0.00000 0.00126 0.00126 -3.14073 D23 3.08387 0.00034 0.00000 -0.01266 -0.01256 3.07131 D24 -0.05459 0.00130 0.00000 -0.00359 -0.00348 -0.05807 D25 1.23163 0.01365 0.00000 -0.06945 -0.06897 1.16266 D26 2.95838 0.01011 0.00000 0.07709 0.07644 3.03483 D27 -0.10192 0.00003 0.00000 0.04599 0.04605 -0.05587 D28 -1.85486 0.01096 0.00000 -0.06314 -0.06259 -1.91744 D29 -0.12810 0.00742 0.00000 0.08340 0.08283 -0.04527 D30 3.09478 -0.00266 0.00000 0.05230 0.05243 -3.13597 D31 -0.00641 0.00089 0.00000 -0.00457 -0.00449 -0.01090 D32 -3.14127 0.00085 0.00000 0.00401 0.00402 -3.13725 D33 3.13189 -0.00012 0.00000 -0.01412 -0.01403 3.11786 D34 -0.00297 -0.00017 0.00000 -0.00554 -0.00552 -0.00849 D35 1.92285 0.01584 0.00000 0.09539 0.09539 2.01824 D36 -1.29887 0.00673 0.00000 0.09747 0.09808 -1.20079 D37 2.82050 0.00357 0.00000 0.12651 0.12337 2.94388 D38 0.89632 0.00152 0.00000 0.12709 0.12961 1.02593 Item Value Threshold Converged? Maximum Force 0.036056 0.000450 NO RMS Force 0.006456 0.000300 NO Maximum Displacement 0.226286 0.001800 NO RMS Displacement 0.062395 0.001200 NO Predicted change in Energy=-3.101774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.427908 1.706040 -0.017557 2 6 0 -1.277885 1.295207 0.557230 3 6 0 -0.318028 2.248066 1.121695 4 6 0 -0.633544 3.690258 1.005827 5 6 0 -1.906533 4.054832 0.368048 6 6 0 -2.755488 3.121830 -0.108617 7 1 0 -3.143676 0.998192 -0.436406 8 1 0 -1.011476 0.238938 0.614305 9 1 0 -2.124357 5.120515 0.289301 10 1 0 -3.697215 3.389500 -0.585033 11 8 0 1.689732 3.776646 -0.550768 12 16 0 2.161841 2.459536 -0.241794 13 8 0 1.825998 1.262641 -0.955980 14 6 0 0.236887 4.639523 1.402804 15 1 0 0.064378 5.695256 1.237536 16 1 0 1.189798 4.442858 1.872170 17 6 0 0.856318 1.819745 1.655685 18 1 0 1.507336 2.446019 2.252350 19 1 0 1.107853 0.767556 1.719738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349710 0.000000 3 C 2.458309 1.465567 0.000000 4 C 2.864294 2.520453 1.480842 0.000000 5 C 2.436668 2.836639 2.521059 1.469754 0.000000 6 C 1.456044 2.441970 2.866765 2.463279 1.348491 7 H 1.090324 2.134644 3.460368 3.953228 3.394218 8 H 2.134927 1.090841 2.185156 3.493956 3.927190 9 H 3.441649 3.926994 3.493804 2.186680 1.090563 10 H 2.183394 3.397645 3.954074 3.465165 2.134847 11 O 4.639686 4.023922 3.027341 2.797868 3.722195 12 S 4.656591 3.718308 2.837882 3.299305 4.412318 13 O 4.378694 3.453252 3.143985 3.973834 4.845737 14 C 4.209975 3.767490 2.471037 1.347719 2.450885 15 H 4.868325 4.650260 3.470270 2.135603 2.707672 16 H 4.914167 4.210253 2.766562 2.154422 3.464133 17 C 3.687656 2.456942 1.359299 2.478069 3.779812 18 H 4.602846 3.457637 2.156275 2.772241 4.218220 19 H 4.049759 2.705843 2.140724 3.476251 4.660448 6 7 8 9 10 6 C 0.000000 7 H 2.183569 0.000000 8 H 3.446050 2.495342 0.000000 9 H 2.133402 4.308040 5.017362 0.000000 10 H 1.088793 2.459035 4.310179 2.496949 0.000000 11 O 4.514894 5.576264 4.601011 4.130252 5.400950 12 S 4.963517 5.506533 3.966599 5.072905 5.942322 13 O 5.016435 5.003753 3.400739 5.660320 5.930179 14 C 3.679959 5.298131 4.641691 2.654566 4.581617 15 H 4.047998 5.929258 5.596184 2.453577 4.773662 16 H 4.608027 5.997853 4.909254 3.734745 5.570485 17 C 4.225320 4.588218 2.659338 4.652582 5.312214 18 H 4.919609 5.563948 3.728111 4.918911 6.002354 19 H 4.879641 4.772593 2.448055 5.607280 5.939296 11 12 13 14 15 11 O 0.000000 12 S 1.432875 0.000000 13 O 2.550095 1.433670 0.000000 14 C 2.582975 3.341032 4.415028 0.000000 15 H 3.085591 4.130091 5.250037 1.082425 0.000000 16 H 2.562109 3.057332 4.303134 1.080287 1.799398 17 C 3.064715 2.390429 2.841027 2.898068 3.977638 18 H 3.108264 2.578626 3.434429 2.673431 3.697231 19 H 3.814237 2.796659 2.814304 3.981352 5.059998 16 17 18 19 16 H 0.000000 17 C 2.653073 0.000000 18 H 2.057361 1.082614 0.000000 19 H 3.679374 1.083731 1.805685 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 -2.322058 -1.390446 -0.288418 2 6 0 -1.206741 -1.494860 0.464499 3 6 0 -0.436403 -0.313900 0.864246 4 6 0 -0.901881 1.005642 0.379444 5 6 0 -2.125785 1.033947 -0.433843 6 6 0 -2.799249 -0.092426 -0.743935 7 1 0 -2.897056 -2.268017 -0.585152 8 1 0 -0.827750 -2.462635 0.795728 9 1 0 -2.455428 2.012705 -0.784121 10 1 0 -3.703893 -0.074489 -1.349549 11 8 0 1.560702 1.062431 -0.947404 12 16 0 2.143641 -0.070840 -0.292417 13 8 0 2.034610 -1.433348 -0.724959 14 6 0 -0.199858 2.132657 0.610417 15 1 0 -0.473587 3.088590 0.182738 16 1 0 0.708378 2.183131 1.193151 17 6 0 0.709682 -0.440996 1.583989 18 1 0 1.209626 0.389134 2.066683 19 1 0 1.072716 -1.405345 1.919712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6204058 0.8030350 0.6740381 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3926592206 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999742 0.017790 0.003658 -0.013634 Ang= 2.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.416406370755E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-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 0.000085786 -0.000454428 0.000319900 2 6 -0.000489663 0.000176884 -0.000984681 3 6 0.002774693 0.000059286 0.002164883 4 6 -0.001674714 -0.000130204 0.001904315 5 6 -0.000099062 -0.000023609 0.000645145 6 6 0.000095953 0.000231129 -0.000346628 7 1 0.000047893 0.000075467 0.000102728 8 1 -0.000136383 0.000075060 0.000045023 9 1 -0.000155990 -0.000123265 0.000255280 10 1 0.000031051 -0.000029506 0.000100674 11 8 0.006499223 0.002066114 0.003950180 12 16 -0.005021917 -0.004587550 -0.015957995 13 8 0.006655743 0.000587490 0.001104151 14 6 -0.001963003 0.002890545 -0.002644793 15 1 -0.000513444 0.000310449 0.001068674 16 1 -0.000552827 -0.000113371 0.000462345 17 6 -0.005432793 -0.000577274 0.006868766 18 1 -0.000184022 -0.000151254 0.000740164 19 1 0.000033475 -0.000281961 0.000201869 ------------------------------------------------------------------- Cartesian Forces: Max 0.015957995 RMS 0.003046585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039421094 RMS 0.006385702 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 --- -0.22648 0.00081 0.00479 0.00825 0.01039 Eigenvalues --- 0.01180 0.01549 0.01830 0.02001 0.02262 Eigenvalues --- 0.02304 0.02784 0.02993 0.03080 0.03794 Eigenvalues --- 0.04469 0.06334 0.07232 0.08633 0.10026 Eigenvalues --- 0.10389 0.10580 0.10940 0.11121 0.11174 Eigenvalues --- 0.11670 0.14820 0.14884 0.15116 0.16431 Eigenvalues --- 0.17211 0.22149 0.26099 0.26265 0.26426 Eigenvalues --- 0.26653 0.27479 0.27627 0.27872 0.28067 Eigenvalues --- 0.35913 0.39731 0.40454 0.43219 0.45855 Eigenvalues --- 0.50986 0.63964 0.65724 0.69639 0.73383 Eigenvalues --- 2.62869 Eigenvectors required to have negative eigenvalues: D35 R14 D36 A11 A20 1 0.49995 -0.35377 0.33367 -0.27274 -0.23986 D37 D38 A12 R13 R7 1 0.20565 0.20046 0.19269 0.17040 0.16908 RFO step: Lambda0=5.663782026D-04 Lambda=-4.47236439D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.877 Iteration 1 RMS(Cart)= 0.08862662 RMS(Int)= 0.01413494 Iteration 2 RMS(Cart)= 0.03224864 RMS(Int)= 0.00089482 Iteration 3 RMS(Cart)= 0.00123427 RMS(Int)= 0.00052442 Iteration 4 RMS(Cart)= 0.00000176 RMS(Int)= 0.00052442 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55058 -0.00040 0.00000 0.00191 0.00187 2.55245 R2 2.75152 -0.00012 0.00000 -0.00264 -0.00267 2.74885 R3 2.06041 -0.00012 0.00000 0.00041 0.00041 2.06082 R4 2.76952 0.00073 0.00000 -0.00247 -0.00248 2.76704 R5 2.06139 -0.00010 0.00000 0.00051 0.00051 2.06190 R6 2.79839 0.00124 0.00000 -0.00213 -0.00211 2.79628 R7 2.56870 -0.00144 0.00000 0.01197 0.01197 2.58067 R8 2.77743 -0.00018 0.00000 -0.00761 -0.00756 2.76988 R9 2.54682 0.00057 0.00000 -0.00008 -0.00008 2.54674 R10 2.54828 -0.00028 0.00000 0.00196 0.00198 2.55026 R11 2.06087 -0.00011 0.00000 0.00003 0.00003 2.06089 R12 2.05752 -0.00008 0.00000 0.00010 0.00010 2.05762 R13 2.70774 0.00101 0.00000 0.00364 0.00364 2.71138 R14 4.88112 0.01347 0.00000 0.25980 0.25980 5.14092 R15 2.70924 -0.00260 0.00000 -0.00256 -0.00256 2.70668 R16 2.04549 0.00022 0.00000 0.00082 0.00082 2.04631 R17 2.04145 -0.00027 0.00000 0.00270 0.00270 2.04415 R18 2.04584 0.00021 0.00000 0.00149 0.00149 2.04734 R19 2.04796 0.00029 0.00000 0.00113 0.00113 2.04909 A1 2.11099 0.00006 0.00000 0.00028 0.00017 2.11116 A2 2.12390 -0.00002 0.00000 -0.00133 -0.00127 2.12263 A3 2.04828 -0.00002 0.00000 0.00105 0.00110 2.04938 A4 2.12253 0.00063 0.00000 -0.00065 -0.00073 2.12180 A5 2.12364 -0.00037 0.00000 -0.00110 -0.00106 2.12258 A6 2.03695 -0.00025 0.00000 0.00171 0.00175 2.03871 A7 2.05275 -0.00116 0.00000 -0.00245 -0.00250 2.05025 A8 2.10861 -0.00078 0.00000 -0.00292 -0.00294 2.10567 A9 2.11963 0.00215 0.00000 0.00609 0.00611 2.12574 A10 2.04887 0.00028 0.00000 0.00415 0.00367 2.05254 A11 2.12387 0.00189 0.00000 -0.02495 -0.02550 2.09838 A12 2.10888 -0.00202 0.00000 0.02393 0.02338 2.13226 A13 2.12591 0.00022 0.00000 -0.00186 -0.00181 2.12410 A14 2.03389 -0.00007 0.00000 0.00157 0.00154 2.03544 A15 2.12331 -0.00017 0.00000 0.00028 0.00026 2.12358 A16 2.10484 -0.00010 0.00000 -0.00053 -0.00056 2.10427 A17 2.04992 0.00005 0.00000 0.00124 0.00125 2.05117 A18 2.12834 0.00005 0.00000 -0.00068 -0.00067 2.12767 A19 1.90637 0.03942 0.00000 -0.00538 -0.00538 1.90099 A20 2.19296 0.01136 0.00000 0.03124 0.03124 2.22420 A21 1.47585 0.02188 0.00000 0.00866 0.00827 1.48412 A22 2.14013 0.00011 0.00000 0.00799 0.00685 2.14699 A23 2.17664 0.00035 0.00000 -0.00997 -0.01069 2.16595 A24 1.87548 -0.01691 0.00000 0.08945 0.08878 1.96426 A25 1.34041 -0.00120 0.00000 -0.09630 -0.09588 1.24453 A26 1.96544 -0.00011 0.00000 0.00202 0.00388 1.96933 A27 2.15765 0.00002 0.00000 -0.00427 -0.00464 2.15301 A28 2.12901 -0.00003 0.00000 -0.00359 -0.00395 2.12505 A29 1.97089 -0.00014 0.00000 -0.00281 -0.00319 1.96770 D1 0.00868 -0.00085 0.00000 0.00335 0.00331 0.01199 D2 -3.12030 -0.00228 0.00000 0.00647 0.00659 -3.11371 D3 -3.13978 0.00052 0.00000 0.00269 0.00262 -3.13717 D4 0.01442 -0.00091 0.00000 0.00581 0.00590 0.02032 D5 0.01284 0.00100 0.00000 0.01000 0.00991 0.02275 D6 3.13986 0.00109 0.00000 0.01195 0.01200 -3.13133 D7 -3.12217 -0.00031 0.00000 0.01064 0.01058 -3.11159 D8 0.00485 -0.00022 0.00000 0.01259 0.01267 0.01752 D9 -0.03041 -0.00120 0.00000 -0.02961 -0.02942 -0.05982 D10 -3.10189 -0.00470 0.00000 -0.04145 -0.04113 3.14017 D11 3.09917 0.00016 0.00000 -0.03260 -0.03256 3.06660 D12 0.02768 -0.00333 0.00000 -0.04445 -0.04427 -0.01659 D13 0.03102 0.00304 0.00000 0.04207 0.04204 0.07307 D14 -3.05110 0.00022 0.00000 -0.01850 -0.01773 -3.06883 D15 3.10204 0.00643 0.00000 0.05361 0.05351 -3.12764 D16 0.01992 0.00361 0.00000 -0.00696 -0.00626 0.01365 D17 -2.92585 0.00237 0.00000 0.01277 0.01268 -2.91317 D18 -0.04286 0.00160 0.00000 -0.04050 -0.04050 -0.08336 D19 0.28856 -0.00112 0.00000 0.00083 0.00082 0.28939 D20 -3.11163 -0.00189 0.00000 -0.05245 -0.05236 3.11920 D21 -0.01135 -0.00305 0.00000 -0.03087 -0.03098 -0.04233 D22 -3.14073 -0.00194 0.00000 -0.03025 -0.03051 3.11194 D23 3.07131 -0.00011 0.00000 0.02740 0.02826 3.09957 D24 -0.05807 0.00100 0.00000 0.02802 0.02873 -0.02934 D25 1.16266 0.01581 0.00000 -0.03462 -0.03455 1.12811 D26 3.03483 0.00968 0.00000 0.07829 0.07829 3.11312 D27 -0.05587 0.00054 0.00000 0.07720 0.07699 0.02112 D28 -1.91744 0.01280 0.00000 -0.09652 -0.09636 -2.01380 D29 -0.04527 0.00668 0.00000 0.01640 0.01648 -0.02879 D30 -3.13597 -0.00246 0.00000 0.01531 0.01518 -3.12079 D31 -0.01090 0.00104 0.00000 0.00467 0.00480 -0.00609 D32 -3.13725 0.00094 0.00000 0.00262 0.00260 -3.13465 D33 3.11786 -0.00013 0.00000 0.00403 0.00432 3.12218 D34 -0.00849 -0.00023 0.00000 0.00197 0.00211 -0.00638 D35 2.01824 0.01022 0.00000 -0.09484 -0.09484 1.92339 D36 -1.20079 0.00683 0.00000 0.25185 0.25211 -0.94869 D37 2.94388 0.00137 0.00000 0.23290 0.23019 -3.10912 D38 1.02593 -0.00051 0.00000 0.26693 0.26938 1.29531 Item Value Threshold Converged? Maximum Force 0.039421 0.000450 NO RMS Force 0.006386 0.000300 NO Maximum Displacement 0.512593 0.001800 NO RMS Displacement 0.106693 0.001200 NO Predicted change in Energy=-2.643151D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.380214 1.698322 -0.037924 2 6 0 -1.223151 1.311558 0.541734 3 6 0 -0.295478 2.283071 1.124506 4 6 0 -0.633766 3.717079 0.987490 5 6 0 -1.915833 4.055739 0.362950 6 6 0 -2.743345 3.104589 -0.118498 7 1 0 -3.073603 0.975112 -0.468574 8 1 0 -0.928070 0.262006 0.585206 9 1 0 -2.161789 5.116104 0.295922 10 1 0 -3.693531 3.352759 -0.588758 11 8 0 1.890632 3.713221 -0.499026 12 16 0 2.053541 2.299091 -0.319160 13 8 0 1.554745 1.251406 -1.158853 14 6 0 0.221097 4.660992 1.428477 15 1 0 0.031128 5.722315 1.328019 16 1 0 1.182085 4.447132 1.876674 17 6 0 0.868655 1.870916 1.707490 18 1 0 1.484324 2.512074 2.326871 19 1 0 1.106604 0.819672 1.825989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350697 0.000000 3 C 2.457498 1.464253 0.000000 4 C 2.859534 2.516466 1.479727 0.000000 5 C 2.435932 2.835895 2.519498 1.465755 0.000000 6 C 1.454629 2.441691 2.865660 2.459406 1.349538 7 H 1.090541 2.134968 3.459283 3.948583 3.394426 8 H 2.135420 1.091111 2.185342 3.490842 3.926510 9 H 3.440987 3.926325 3.492241 2.184123 1.090578 10 H 2.182975 3.398130 3.953008 3.461134 2.135448 11 O 4.744740 4.067777 3.075754 2.929562 3.917844 12 S 4.483101 3.528891 2.757230 3.307513 4.393974 13 O 4.115838 3.257656 3.114705 3.933943 4.714348 14 C 4.206491 3.753781 2.452297 1.347677 2.463362 15 H 4.885989 4.652551 3.460706 2.139863 2.738520 16 H 4.889951 4.171217 2.726190 2.149637 3.470107 17 C 3.692074 2.459171 1.365631 2.486762 3.786108 18 H 4.603162 3.458089 2.160051 2.780698 4.219118 19 H 4.050197 2.705369 2.144632 3.482374 4.663447 6 7 8 9 10 6 C 0.000000 7 H 2.183186 0.000000 8 H 3.445389 2.494451 0.000000 9 H 2.134512 4.308558 5.016773 0.000000 10 H 1.088846 2.460074 4.310304 2.497654 0.000000 11 O 4.689241 5.669374 4.586014 4.361438 5.596504 12 S 4.868183 5.297438 3.722579 5.107141 5.849079 13 O 4.794810 4.687689 3.191398 5.555617 5.681998 14 C 3.688284 5.295240 4.624151 2.677303 4.594020 15 H 4.079534 5.950045 5.593461 2.498319 4.812682 16 H 4.603491 5.972101 4.861679 3.758695 5.572040 17 C 4.231162 4.591200 2.660138 4.659116 5.318097 18 H 4.919766 5.563404 3.730395 4.919336 6.001485 19 H 4.880982 4.771091 2.447536 5.610955 5.940440 11 12 13 14 15 11 O 0.000000 12 S 1.434801 0.000000 13 O 2.570744 1.432314 0.000000 14 C 2.720457 3.462754 4.483098 0.000000 15 H 3.291247 4.303697 5.338067 1.082860 0.000000 16 H 2.585462 3.192992 4.423343 1.081718 1.803279 17 C 3.050776 2.386335 3.011715 2.877796 3.959637 18 H 3.097343 2.714931 3.707359 2.649661 3.662667 19 H 3.793813 2.772550 3.049017 3.962055 5.043860 16 17 18 19 16 H 0.000000 17 C 2.600722 0.000000 18 H 2.009596 1.083405 0.000000 19 H 3.628599 1.084331 1.804932 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 -2.212403 -1.458215 -0.166086 2 6 0 -1.100798 -1.425082 0.600478 3 6 0 -0.410355 -0.168029 0.895678 4 6 0 -0.930235 1.062218 0.258648 5 6 0 -2.151369 0.947463 -0.543911 6 6 0 -2.760268 -0.240362 -0.742822 7 1 0 -2.729567 -2.393487 -0.383083 8 1 0 -0.666063 -2.334954 1.017206 9 1 0 -2.536322 1.868801 -0.982440 10 1 0 -3.663888 -0.330385 -1.343615 11 8 0 1.745933 1.042973 -0.933026 12 16 0 2.085233 -0.186865 -0.276500 13 8 0 1.860934 -1.518873 -0.752913 14 6 0 -0.288009 2.235406 0.424203 15 1 0 -0.613697 3.157142 -0.041541 16 1 0 0.624236 2.352316 0.993637 17 6 0 0.711393 -0.156199 1.674453 18 1 0 1.138680 0.748562 2.089903 19 1 0 1.080219 -1.054153 2.157589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5639648 0.8226382 0.6854473 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.1145927372 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998838 0.048066 0.000999 -0.003300 Ang= 5.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.639305170682E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001086378 -0.001784895 0.000537610 2 6 -0.001671255 -0.000423027 -0.001614247 3 6 0.007316657 -0.003383311 0.003200728 4 6 0.001576506 -0.000394199 0.007354448 5 6 -0.001302798 0.000533295 -0.001008111 6 6 0.000277919 0.001839327 0.000129507 7 1 0.000082925 0.000108235 0.000087488 8 1 -0.000404003 0.000092402 0.000113974 9 1 -0.000036661 -0.000073116 0.000128438 10 1 0.000005437 -0.000024102 0.000084555 11 8 0.003579217 -0.003953429 0.003779305 12 16 0.000117041 0.001886098 -0.013901362 13 8 0.003967226 0.001314257 0.003429364 14 6 -0.003108748 0.005005408 -0.003942110 15 1 -0.000045669 -0.000384188 0.000080058 16 1 -0.000309396 0.000466752 0.000397239 17 6 -0.013020432 -0.001481356 0.004318635 18 1 0.001309968 0.000267693 -0.002788525 19 1 0.000579688 0.000388154 -0.000386992 ------------------------------------------------------------------- Cartesian Forces: Max 0.013901362 RMS 0.003426254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028729140 RMS 0.005443456 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 --- -0.22583 -0.00377 0.00407 0.00844 0.01032 Eigenvalues --- 0.01351 0.01671 0.01910 0.02026 0.02271 Eigenvalues --- 0.02308 0.02784 0.02993 0.03081 0.03910 Eigenvalues --- 0.04456 0.06303 0.07345 0.08621 0.10194 Eigenvalues --- 0.10501 0.10572 0.10942 0.11134 0.11177 Eigenvalues --- 0.11855 0.14805 0.14873 0.15126 0.16384 Eigenvalues --- 0.17139 0.22079 0.26095 0.26261 0.26424 Eigenvalues --- 0.26652 0.27474 0.27627 0.27870 0.28067 Eigenvalues --- 0.35897 0.39721 0.40450 0.43206 0.45850 Eigenvalues --- 0.50974 0.63953 0.65725 0.69628 0.73375 Eigenvalues --- 2.61719 Eigenvectors required to have negative eigenvalues: D35 R14 A11 D36 A20 1 0.52823 -0.42496 -0.26786 0.25565 -0.24549 A12 R13 R7 A22 A23 1 0.18835 0.16937 0.16602 0.16403 -0.15605 RFO step: Lambda0=2.376060545D-03 Lambda=-8.59952980D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.862 Iteration 1 RMS(Cart)= 0.15592399 RMS(Int)= 0.03384245 Iteration 2 RMS(Cart)= 0.08377495 RMS(Int)= 0.00549245 Iteration 3 RMS(Cart)= 0.00704070 RMS(Int)= 0.00129672 Iteration 4 RMS(Cart)= 0.00004921 RMS(Int)= 0.00129662 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00129662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55245 -0.00182 0.00000 -0.00440 -0.00446 2.54799 R2 2.74885 0.00027 0.00000 0.00175 0.00165 2.75050 R3 2.06082 -0.00016 0.00000 -0.00109 -0.00109 2.05973 R4 2.76704 0.00191 0.00000 0.01007 0.01011 2.77715 R5 2.06190 -0.00019 0.00000 -0.00100 -0.00100 2.06090 R6 2.79628 0.00503 0.00000 -0.00685 -0.00680 2.78948 R7 2.58067 -0.00875 0.00000 -0.02086 -0.02086 2.55981 R8 2.76988 0.00181 0.00000 0.01741 0.01747 2.78735 R9 2.54674 0.00238 0.00000 0.00549 0.00549 2.55223 R10 2.55026 -0.00120 0.00000 -0.00396 -0.00398 2.54628 R11 2.06089 -0.00007 0.00000 0.00072 0.00072 2.06162 R12 2.05762 -0.00005 0.00000 -0.00054 -0.00054 2.05708 R13 2.71138 -0.00400 0.00000 -0.00480 -0.00480 2.70658 R14 5.14092 0.00971 0.00000 0.00182 0.00182 5.14274 R15 2.70668 -0.00435 0.00000 -0.00370 -0.00370 2.70298 R16 2.04631 -0.00038 0.00000 0.00220 0.00220 2.04851 R17 2.04415 -0.00020 0.00000 -0.00182 -0.00182 2.04233 R18 2.04734 -0.00069 0.00000 -0.00079 -0.00079 2.04655 R19 2.04909 -0.00029 0.00000 -0.00490 -0.00490 2.04419 A1 2.11116 -0.00016 0.00000 -0.00574 -0.00584 2.10532 A2 2.12263 0.00009 0.00000 0.00354 0.00358 2.12621 A3 2.04938 0.00007 0.00000 0.00219 0.00224 2.05162 A4 2.12180 0.00111 0.00000 0.00746 0.00750 2.12930 A5 2.12258 -0.00081 0.00000 -0.00538 -0.00541 2.11717 A6 2.03871 -0.00029 0.00000 -0.00197 -0.00201 2.03670 A7 2.05025 -0.00047 0.00000 0.00271 0.00276 2.05301 A8 2.10567 -0.00344 0.00000 -0.01710 -0.01721 2.08846 A9 2.12574 0.00401 0.00000 0.01508 0.01505 2.14079 A10 2.05254 -0.00271 0.00000 -0.01489 -0.01506 2.03748 A11 2.09838 0.01279 0.00000 0.09523 0.09465 2.19303 A12 2.13226 -0.01007 0.00000 -0.08033 -0.08064 2.05162 A13 2.12410 0.00187 0.00000 0.01320 0.01330 2.13740 A14 2.03544 -0.00095 0.00000 -0.00452 -0.00458 2.03086 A15 2.12358 -0.00093 0.00000 -0.00862 -0.00867 2.11491 A16 2.10427 0.00030 0.00000 -0.00364 -0.00366 2.10061 A17 2.05117 -0.00015 0.00000 0.00112 0.00114 2.05232 A18 2.12767 -0.00014 0.00000 0.00249 0.00251 2.13018 A19 1.90099 0.02873 0.00000 -0.02141 -0.02141 1.87958 A20 2.22420 0.00761 0.00000 -0.10039 -0.10039 2.12381 A21 1.48412 0.02316 0.00000 0.17697 0.17553 1.65964 A22 2.14699 -0.00366 0.00000 -0.04526 -0.04987 2.09712 A23 2.16595 0.00429 0.00000 0.02257 0.02492 2.19087 A24 1.96426 -0.01446 0.00000 0.02774 0.02899 1.99325 A25 1.24453 -0.00475 0.00000 -0.14727 -0.14628 1.09824 A26 1.96933 -0.00034 0.00000 0.02589 0.02541 1.99473 A27 2.15301 0.00034 0.00000 -0.00145 -0.00200 2.15101 A28 2.12505 0.00067 0.00000 0.01326 0.01271 2.13777 A29 1.96770 -0.00022 0.00000 0.00384 0.00328 1.97098 D1 0.01199 -0.00055 0.00000 0.00546 0.00517 0.01715 D2 -3.11371 -0.00128 0.00000 -0.00288 -0.00275 -3.11647 D3 -3.13717 0.00022 0.00000 0.00368 0.00343 -3.13373 D4 0.02032 -0.00052 0.00000 -0.00466 -0.00448 0.01583 D5 0.02275 0.00044 0.00000 0.00670 0.00646 0.02920 D6 -3.13133 0.00067 0.00000 0.00514 0.00541 -3.12592 D7 -3.11159 -0.00029 0.00000 0.00840 0.00811 -3.10348 D8 0.01752 -0.00007 0.00000 0.00684 0.00706 0.02458 D9 -0.05982 -0.00037 0.00000 -0.01554 -0.01523 -0.07505 D10 3.14017 -0.00239 0.00000 -0.02938 -0.02859 3.11158 D11 3.06660 0.00033 0.00000 -0.00762 -0.00769 3.05891 D12 -0.01659 -0.00170 0.00000 -0.02145 -0.02105 -0.03764 D13 0.07307 0.00124 0.00000 0.01253 0.01242 0.08548 D14 -3.06883 -0.00082 0.00000 0.06134 0.06345 -3.00538 D15 -3.12764 0.00302 0.00000 0.02538 0.02504 -3.10260 D16 0.01365 0.00096 0.00000 0.07419 0.07608 0.08973 D17 -2.91317 -0.00162 0.00000 -0.03027 -0.03052 -2.94369 D18 -0.08336 0.00153 0.00000 0.03406 0.03392 -0.04944 D19 0.28939 -0.00357 0.00000 -0.04423 -0.04409 0.24530 D20 3.11920 -0.00042 0.00000 0.02010 0.02035 3.13955 D21 -0.04233 -0.00150 0.00000 -0.00144 -0.00184 -0.04418 D22 3.11194 -0.00106 0.00000 -0.00712 -0.00792 3.10402 D23 3.09957 0.00060 0.00000 -0.05129 -0.04864 3.05092 D24 -0.02934 0.00104 0.00000 -0.05697 -0.05472 -0.08406 D25 1.12811 0.00970 0.00000 -0.14643 -0.14599 0.98212 D26 3.11312 0.00709 0.00000 -0.00273 -0.00419 3.10893 D27 0.02112 -0.00087 0.00000 -0.08918 -0.08863 -0.06751 D28 -2.01380 0.00755 0.00000 -0.09533 -0.09457 -2.10837 D29 -0.02879 0.00494 0.00000 0.04838 0.04723 0.01844 D30 -3.12079 -0.00302 0.00000 -0.03807 -0.03721 3.12518 D31 -0.00609 0.00068 0.00000 -0.00845 -0.00790 -0.01399 D32 -3.13465 0.00045 0.00000 -0.00682 -0.00679 -3.14144 D33 3.12218 0.00023 0.00000 -0.00244 -0.00149 3.12068 D34 -0.00638 -0.00001 0.00000 -0.00081 -0.00038 -0.00676 D35 1.92339 0.00331 0.00000 -0.02521 -0.02521 1.89818 D36 -0.94869 0.00289 0.00000 0.37314 0.38048 -0.56821 D37 -3.10912 -0.00082 0.00000 0.33986 0.33534 -2.77378 D38 1.29531 -0.00211 0.00000 0.36573 0.36291 1.65822 Item Value Threshold Converged? Maximum Force 0.028729 0.000450 NO RMS Force 0.005443 0.000300 NO Maximum Displacement 0.700577 0.001800 NO RMS Displacement 0.175565 0.001200 NO Predicted change in Energy=-5.136766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.463302 1.682058 0.029070 2 6 0 -1.309992 1.275520 0.597066 3 6 0 -0.338083 2.227153 1.153416 4 6 0 -0.617063 3.666998 0.986152 5 6 0 -1.908209 4.025592 0.369728 6 6 0 -2.780476 3.098913 -0.072979 7 1 0 -3.185447 0.973345 -0.376210 8 1 0 -1.050528 0.218035 0.658495 9 1 0 -2.123776 5.091459 0.282240 10 1 0 -3.731608 3.371185 -0.527051 11 8 0 2.261362 3.775904 -0.272924 12 16 0 2.201912 2.344935 -0.286008 13 8 0 1.789343 1.620729 -1.448432 14 6 0 0.227796 4.673824 1.296940 15 1 0 -0.058149 5.702370 1.108696 16 1 0 1.195959 4.559826 1.763520 17 6 0 0.789610 1.764940 1.744679 18 1 0 1.454323 2.391266 2.326686 19 1 0 0.990359 0.709105 1.867451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348339 0.000000 3 C 2.465327 1.469604 0.000000 4 C 2.874821 2.520061 1.476130 0.000000 5 C 2.432351 2.823552 2.512736 1.475000 0.000000 6 C 1.455504 2.436400 2.868674 2.474841 1.347433 7 H 1.089963 2.134457 3.466882 3.963382 3.391751 8 H 2.129664 1.090582 2.188397 3.491504 3.913630 9 H 3.435606 3.914428 3.485957 2.189695 1.090961 10 H 2.184267 3.394065 3.955855 3.475296 2.134771 11 O 5.176663 4.445601 3.345174 3.143638 4.226187 12 S 4.722595 3.775836 2.921881 3.363460 4.488618 13 O 4.502418 3.729493 3.415158 3.988134 4.770845 14 C 4.219025 3.795140 2.515356 1.350583 2.417115 15 H 4.807626 4.628809 3.486760 2.114271 2.603916 16 H 4.967902 4.292676 2.857774 2.165292 3.444403 17 C 3.678535 2.442310 1.354594 2.484335 3.778792 18 H 4.596717 3.446435 2.148538 2.777618 4.219873 19 H 4.031632 2.688181 2.139877 3.479888 4.652307 6 7 8 9 10 6 C 0.000000 7 H 2.184946 0.000000 8 H 3.439074 2.489776 0.000000 9 H 2.127834 4.303437 5.004367 0.000000 10 H 1.088561 2.463875 4.305353 2.489864 0.000000 11 O 5.091014 6.126396 4.949201 4.611759 6.011994 12 S 5.043616 5.559949 3.999270 5.155373 6.026438 13 O 4.996014 5.130040 3.804151 5.509419 5.864635 14 C 3.661520 5.305017 4.679293 2.594981 4.549802 15 H 3.947836 5.860769 5.591550 2.307175 4.648053 16 H 4.617253 6.052933 5.011879 3.673889 5.562418 17 C 4.222426 4.574481 2.637957 4.657497 5.308691 18 H 4.918606 5.553703 3.712152 4.926824 5.999828 19 H 4.867817 4.747757 2.422385 5.604976 5.925984 11 12 13 14 15 11 O 0.000000 12 S 1.432263 0.000000 13 O 2.499881 1.430356 0.000000 14 C 2.721419 3.438979 4.392823 0.000000 15 H 3.316666 4.280823 5.158675 1.084024 0.000000 16 H 2.428316 3.180919 4.393977 1.080754 1.818513 17 C 3.206361 2.540606 3.349063 2.996283 4.077564 18 H 3.053932 2.717941 3.867491 2.788335 3.838552 19 H 3.949925 2.963306 3.530512 4.077496 5.158272 16 17 18 19 16 H 0.000000 17 C 2.824334 0.000000 18 H 2.255340 1.082987 0.000000 19 H 3.857605 1.081739 1.804390 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 -2.453857 -1.306304 -0.270006 2 6 0 -1.374900 -1.422207 0.530266 3 6 0 -0.553367 -0.262012 0.902781 4 6 0 -0.889015 1.039018 0.291535 5 6 0 -2.094099 1.082005 -0.557907 6 6 0 -2.835470 -0.012793 -0.817448 7 1 0 -3.065366 -2.167648 -0.538635 8 1 0 -1.065458 -2.389504 0.927698 9 1 0 -2.356854 2.054363 -0.977042 10 1 0 -3.723685 0.026626 -1.445529 11 8 0 2.132041 1.075532 -0.576999 12 16 0 2.159600 -0.300771 -0.181516 13 8 0 1.966222 -1.357769 -1.125592 14 6 0 -0.159990 2.170830 0.399239 15 1 0 -0.475186 3.072464 -0.113417 16 1 0 0.733870 2.287757 0.995370 17 6 0 0.500150 -0.427125 1.738104 18 1 0 1.033770 0.399205 2.191193 19 1 0 0.742485 -1.381511 2.185966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5800238 0.7401936 0.6392305 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 334.6508115715 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998231 -0.046703 0.021969 0.029504 Ang= -6.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.672494839290E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255229 -0.000741387 0.000159584 2 6 -0.000276051 -0.000371973 -0.001674454 3 6 0.006714956 -0.002383146 0.001079386 4 6 -0.002264128 0.007400575 -0.002130933 5 6 -0.001871686 -0.000688588 0.000063254 6 6 0.000061885 0.000448051 -0.000236081 7 1 -0.000062224 0.000134612 0.000098195 8 1 -0.000123673 0.000235452 0.000574542 9 1 -0.000168910 0.000050420 0.000100540 10 1 0.000000892 -0.000049191 0.000002920 11 8 0.002389205 -0.000708531 0.009577006 12 16 0.000148144 0.005883683 -0.018153251 13 8 0.000815160 -0.006905448 0.006613385 14 6 -0.006107577 -0.005928422 0.004004981 15 1 0.004126518 0.001277800 0.000272863 16 1 -0.000036446 -0.000385347 -0.002209205 17 6 -0.005580904 0.002516949 0.005082974 18 1 0.001036034 -0.000181495 -0.002230802 19 1 0.000943577 0.000395985 -0.000994904 ------------------------------------------------------------------- Cartesian Forces: Max 0.018153251 RMS 0.003890239 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 0.025141566 RMS 0.003543559 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 --- -0.22483 -0.00703 0.00513 0.00845 0.01056 Eigenvalues --- 0.01579 0.01697 0.01934 0.02021 0.02280 Eigenvalues --- 0.02320 0.02785 0.02994 0.03084 0.04122 Eigenvalues --- 0.04562 0.06351 0.07579 0.08603 0.10292 Eigenvalues --- 0.10521 0.10626 0.10942 0.11147 0.11202 Eigenvalues --- 0.13098 0.14836 0.14986 0.15130 0.16421 Eigenvalues --- 0.17398 0.22246 0.26105 0.26262 0.26427 Eigenvalues --- 0.26654 0.27471 0.27627 0.27877 0.28067 Eigenvalues --- 0.35872 0.39838 0.40447 0.43207 0.45855 Eigenvalues --- 0.50980 0.63952 0.65727 0.69676 0.73438 Eigenvalues --- 2.60784 Eigenvectors required to have negative eigenvalues: D35 R14 A11 D36 A20 1 0.52723 -0.42678 -0.27573 0.23954 -0.23285 A12 A22 R13 R7 A21 1 0.19433 0.17101 0.17016 0.16710 -0.16419 RFO step: Lambda0=2.105280771D-04 Lambda=-1.21708279D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.852 Iteration 1 RMS(Cart)= 0.08668418 RMS(Int)= 0.02902683 Iteration 2 RMS(Cart)= 0.05930154 RMS(Int)= 0.00284299 Iteration 3 RMS(Cart)= 0.00501117 RMS(Int)= 0.00028420 Iteration 4 RMS(Cart)= 0.00002737 RMS(Int)= 0.00028406 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54799 0.00032 0.00000 0.00643 0.00641 2.55440 R2 2.75050 0.00128 0.00000 -0.00476 -0.00478 2.74572 R3 2.05973 -0.00008 0.00000 0.00071 0.00071 2.06045 R4 2.77715 0.00047 0.00000 -0.01057 -0.01057 2.76658 R5 2.06090 -0.00023 0.00000 -0.00054 -0.00054 2.06036 R6 2.78948 -0.00009 0.00000 -0.01253 -0.01251 2.77697 R7 2.55981 -0.00312 0.00000 0.02117 0.02117 2.58099 R8 2.78735 0.00099 0.00000 -0.01546 -0.01544 2.77191 R9 2.55223 -0.00418 0.00000 0.00804 0.00804 2.56027 R10 2.54628 0.00027 0.00000 0.00627 0.00627 2.55254 R11 2.06162 0.00007 0.00000 -0.00080 -0.00080 2.06082 R12 2.05708 -0.00001 0.00000 -0.00010 -0.00010 2.05699 R13 2.70658 0.00109 0.00000 0.01337 0.01337 2.71995 R14 5.14274 0.00421 0.00000 -0.06186 -0.06186 5.08088 R15 2.70298 -0.00211 0.00000 -0.00332 -0.00332 2.69966 R16 2.04851 0.00008 0.00000 -0.00310 -0.00310 2.04541 R17 2.04233 -0.00095 0.00000 0.00945 0.00945 2.05178 R18 2.04655 -0.00067 0.00000 0.00192 0.00192 2.04847 R19 2.04419 -0.00032 0.00000 0.00153 0.00153 2.04572 A1 2.10532 0.00046 0.00000 0.00427 0.00423 2.10955 A2 2.12621 -0.00011 0.00000 -0.00314 -0.00312 2.12309 A3 2.05162 -0.00034 0.00000 -0.00113 -0.00111 2.05051 A4 2.12930 -0.00041 0.00000 -0.00557 -0.00559 2.12371 A5 2.11717 0.00043 0.00000 0.00279 0.00280 2.11997 A6 2.03670 -0.00001 0.00000 0.00276 0.00277 2.03947 A7 2.05301 -0.00032 0.00000 -0.00327 -0.00326 2.04975 A8 2.08846 0.00282 0.00000 0.02055 0.02053 2.10899 A9 2.14079 -0.00248 0.00000 -0.01753 -0.01754 2.12325 A10 2.03748 0.00131 0.00000 0.01788 0.01792 2.05540 A11 2.19303 -0.00938 0.00000 -0.07231 -0.07234 2.12069 A12 2.05162 0.00809 0.00000 0.05451 0.05450 2.10612 A13 2.13740 -0.00131 0.00000 -0.01305 -0.01304 2.12436 A14 2.03086 0.00076 0.00000 0.00663 0.00662 2.03748 A15 2.11491 0.00056 0.00000 0.00646 0.00644 2.12135 A16 2.10061 0.00024 0.00000 0.00020 0.00017 2.10078 A17 2.05232 -0.00017 0.00000 0.00087 0.00088 2.05319 A18 2.13018 -0.00007 0.00000 -0.00100 -0.00099 2.12918 A19 1.87958 0.01148 0.00000 0.09722 0.09722 1.97680 A20 2.12381 0.02514 0.00000 0.21616 0.21616 2.33996 A21 1.65964 0.00354 0.00000 0.02639 0.02543 1.68507 A22 2.09712 0.00301 0.00000 0.05821 0.05777 2.15489 A23 2.19087 -0.00113 0.00000 -0.02861 -0.02878 2.16209 A24 1.99325 -0.00439 0.00000 -0.02091 -0.02207 1.97118 A25 1.09824 -0.00193 0.00000 -0.09027 -0.09066 1.00758 A26 1.99473 -0.00186 0.00000 -0.02785 -0.02884 1.96589 A27 2.15101 0.00041 0.00000 -0.00493 -0.00493 2.14608 A28 2.13777 0.00058 0.00000 -0.00329 -0.00329 2.13448 A29 1.97098 -0.00037 0.00000 0.00723 0.00723 1.97821 D1 0.01715 -0.00007 0.00000 -0.00514 -0.00516 0.01200 D2 -3.11647 -0.00062 0.00000 -0.00312 -0.00311 -3.11958 D3 -3.13373 0.00023 0.00000 -0.00474 -0.00475 -3.13849 D4 0.01583 -0.00032 0.00000 -0.00272 -0.00271 0.01313 D5 0.02920 0.00011 0.00000 -0.00179 -0.00182 0.02739 D6 -3.12592 0.00017 0.00000 0.00399 0.00400 -3.12192 D7 -3.10348 -0.00018 0.00000 -0.00217 -0.00219 -3.10567 D8 0.02458 -0.00012 0.00000 0.00362 0.00362 0.02820 D9 -0.07505 -0.00022 0.00000 0.00855 0.00855 -0.06650 D10 3.11158 -0.00079 0.00000 0.01517 0.01524 3.12682 D11 3.05891 0.00031 0.00000 0.00662 0.00659 3.06551 D12 -0.03764 -0.00027 0.00000 0.01324 0.01329 -0.02435 D13 0.08548 0.00055 0.00000 -0.00391 -0.00392 0.08157 D14 -3.00538 -0.00022 0.00000 -0.00772 -0.00767 -3.01305 D15 -3.10260 0.00129 0.00000 -0.00967 -0.00961 -3.11221 D16 0.08973 0.00052 0.00000 -0.01348 -0.01337 0.07636 D17 -2.94369 -0.00170 0.00000 -0.03817 -0.03819 -2.98188 D18 -0.04944 0.00150 0.00000 -0.04230 -0.04232 -0.09176 D19 0.24530 -0.00238 0.00000 -0.03166 -0.03165 0.21365 D20 3.13955 0.00083 0.00000 -0.03579 -0.03577 3.10378 D21 -0.04418 -0.00052 0.00000 -0.00237 -0.00239 -0.04657 D22 3.10402 -0.00031 0.00000 -0.00857 -0.00863 3.09540 D23 3.05092 -0.00033 0.00000 -0.00261 -0.00247 3.04846 D24 -0.08406 -0.00012 0.00000 -0.00882 -0.00870 -0.09276 D25 0.98212 0.00196 0.00000 -0.08647 -0.08707 0.89506 D26 3.10893 0.00051 0.00000 -0.06591 -0.06529 3.04364 D27 -0.06751 0.00132 0.00000 -0.00130 -0.00142 -0.06893 D28 -2.10837 0.00137 0.00000 -0.08931 -0.08984 -2.19821 D29 0.01844 -0.00008 0.00000 -0.06875 -0.06807 -0.04963 D30 3.12518 0.00073 0.00000 -0.00414 -0.00419 3.12099 D31 -0.01399 0.00019 0.00000 0.00532 0.00533 -0.00866 D32 -3.14144 0.00013 0.00000 -0.00075 -0.00076 3.14099 D33 3.12068 -0.00003 0.00000 0.01181 0.01186 3.13254 D34 -0.00676 -0.00009 0.00000 0.00575 0.00577 -0.00099 D35 1.89818 -0.00242 0.00000 -0.31528 -0.31528 1.58290 D36 -0.56821 0.00195 0.00000 0.36433 0.36390 -0.20431 D37 -2.77378 -0.00188 0.00000 0.28830 0.28937 -2.48441 D38 1.65822 -0.00086 0.00000 0.34135 0.34071 1.99893 Item Value Threshold Converged? Maximum Force 0.025142 0.000450 NO RMS Force 0.003544 0.000300 NO Maximum Displacement 0.527676 0.001800 NO RMS Displacement 0.118098 0.001200 NO Predicted change in Energy=-8.698625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.439693 1.668293 0.019961 2 6 0 -1.288292 1.282720 0.613917 3 6 0 -0.345351 2.256140 1.167665 4 6 0 -0.653696 3.680532 0.979271 5 6 0 -1.930713 4.025211 0.345224 6 6 0 -2.779342 3.075502 -0.104669 7 1 0 -3.142909 0.942695 -0.389719 8 1 0 -1.014135 0.230545 0.694613 9 1 0 -2.162423 5.086934 0.253966 10 1 0 -3.728285 3.326163 -0.575337 11 8 0 2.337236 3.625510 0.006310 12 16 0 2.118303 2.281708 -0.460551 13 8 0 1.604599 1.721330 -1.670089 14 6 0 0.229345 4.647955 1.325564 15 1 0 0.073347 5.699373 1.121256 16 1 0 1.179700 4.453519 1.813293 17 6 0 0.805040 1.846644 1.779482 18 1 0 1.454582 2.520813 2.325978 19 1 0 1.026718 0.801573 1.954399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351730 0.000000 3 C 2.459483 1.464009 0.000000 4 C 2.856425 2.507130 1.469511 0.000000 5 C 2.433088 2.829516 2.513841 1.466830 0.000000 6 C 1.452973 2.440013 2.866095 2.461576 1.350749 7 H 1.090341 2.136002 3.460768 3.945385 3.392855 8 H 2.134125 1.090296 2.184969 3.480425 3.919398 9 H 3.437840 3.919913 3.485684 2.186387 1.090538 10 H 2.182519 3.397581 3.953132 3.463449 2.137140 11 O 5.162357 4.359163 3.228032 3.145688 4.300001 12 S 4.624121 3.709090 2.953190 3.422539 4.481474 13 O 4.383535 3.711857 3.484419 3.994681 4.676301 14 C 4.207938 3.759584 2.464951 1.354838 2.452494 15 H 4.876251 4.649546 3.468907 2.150458 2.724207 16 H 4.906478 4.193263 2.751561 2.157416 3.466027 17 C 3.695404 2.461421 1.365798 2.476166 3.779893 18 H 4.605418 3.462280 2.156733 2.757427 4.200812 19 H 4.063158 2.718026 2.148788 3.473194 4.661296 6 7 8 9 10 6 C 0.000000 7 H 2.182269 0.000000 8 H 3.442178 2.492912 0.000000 9 H 2.134260 4.307017 5.009716 0.000000 10 H 1.088510 2.461309 4.308392 2.497995 0.000000 11 O 5.147251 6.114435 4.819879 4.737513 6.100694 12 S 4.974303 5.429394 3.918398 5.167634 5.940258 13 O 4.848016 4.978398 3.830408 5.405528 5.675705 14 C 3.683798 5.295587 4.632262 2.657363 4.585127 15 H 4.065148 5.937452 5.592202 2.475064 4.791969 16 H 4.609937 5.988663 4.888545 3.741991 5.573581 17 C 4.231774 4.594437 2.664229 4.651077 5.318382 18 H 4.913434 5.567978 3.741824 4.894991 5.994025 19 H 4.888416 4.785456 2.465404 5.605927 5.948376 11 12 13 14 15 11 O 0.000000 12 S 1.439338 0.000000 13 O 2.640638 1.428600 0.000000 14 C 2.688685 3.515322 4.407992 0.000000 15 H 3.266375 4.285369 5.095210 1.082385 0.000000 16 H 2.300146 3.281479 4.447397 1.085753 1.804185 17 C 2.942129 2.632810 3.543238 2.895654 3.976450 18 H 2.716669 2.874446 4.078017 2.650805 3.669115 19 H 3.672482 3.035514 3.783756 3.978177 5.058803 16 17 18 19 16 H 0.000000 17 C 2.633878 0.000000 18 H 2.018356 1.084005 0.000000 19 H 3.657871 1.082548 1.810228 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 -2.394579 -1.350168 -0.055051 2 6 0 -1.327004 -1.298359 0.772460 3 6 0 -0.549487 -0.070421 0.948415 4 6 0 -0.919186 1.089100 0.124828 5 6 0 -2.101544 0.967605 -0.734741 6 6 0 -2.803944 -0.183165 -0.817715 7 1 0 -2.974963 -2.264225 -0.183488 8 1 0 -0.999062 -2.173618 1.333816 9 1 0 -2.386646 1.852405 -1.304933 10 1 0 -3.682258 -0.278148 -1.453637 11 8 0 2.183971 1.011621 -0.384842 12 16 0 2.131116 -0.419499 -0.240637 13 8 0 1.851472 -1.498554 -1.134134 14 6 0 -0.167865 2.216452 0.111421 15 1 0 -0.359994 3.053980 -0.546750 16 1 0 0.705411 2.369279 0.738232 17 6 0 0.515900 -0.032677 1.802189 18 1 0 1.025445 0.886091 2.069205 19 1 0 0.776923 -0.868511 2.438709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5413429 0.7481886 0.6498809 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 334.8496407007 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997731 0.067256 -0.003020 0.001122 Ang= 7.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.872865197147E-02 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9997 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 0.002834659 -0.003880912 0.001202110 2 6 -0.003763151 -0.001894764 -0.003103995 3 6 0.019235011 -0.010071020 0.008537069 4 6 0.007518974 0.015601348 0.002297710 5 6 -0.003689429 -0.000941565 -0.001443813 6 6 0.001036537 0.004164034 0.000695241 7 1 0.000109051 0.000192201 0.000230270 8 1 -0.000585430 0.000256166 0.000529114 9 1 0.000143101 -0.000209958 -0.000015437 10 1 0.000078761 0.000012927 0.000032168 11 8 -0.001432380 -0.017597591 -0.009196648 12 16 0.001147480 0.011469791 -0.005490145 13 8 0.004441258 0.006619122 0.013350130 14 6 -0.007889897 -0.002994779 -0.001657753 15 1 -0.000903555 -0.001169455 0.000984670 16 1 -0.000405024 0.000023581 -0.001421201 17 6 -0.020698160 -0.000699035 0.000890617 18 1 0.001475364 -0.000740091 -0.004117828 19 1 0.001346829 0.001860000 -0.002302279 ------------------------------------------------------------------- Cartesian Forces: Max 0.020698160 RMS 0.006321946 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 0.020287793 RMS 0.004474298 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 --- -0.22057 -0.00119 0.00514 0.00846 0.01057 Eigenvalues --- 0.01602 0.01698 0.01959 0.02029 0.02281 Eigenvalues --- 0.02332 0.02787 0.02996 0.03084 0.04328 Eigenvalues --- 0.04619 0.06333 0.07697 0.08606 0.10309 Eigenvalues --- 0.10506 0.10692 0.10943 0.11152 0.11212 Eigenvalues --- 0.14138 0.14839 0.15074 0.15221 0.16452 Eigenvalues --- 0.17368 0.22329 0.26111 0.26263 0.26441 Eigenvalues --- 0.26656 0.27478 0.27627 0.27876 0.28067 Eigenvalues --- 0.36558 0.39867 0.40463 0.43397 0.45896 Eigenvalues --- 0.51183 0.63953 0.65734 0.69683 0.73487 Eigenvalues --- 2.58976 Eigenvectors required to have negative eigenvalues: D35 R14 A20 A11 A12 1 -0.58304 0.41718 0.26507 0.26318 -0.18517 D36 A21 R13 A22 R7 1 -0.17406 0.16699 -0.16357 -0.16164 -0.15960 RFO step: Lambda0=2.449939457D-03 Lambda=-5.65054904D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17567416 RMS(Int)= 0.03765338 Iteration 2 RMS(Cart)= 0.10247106 RMS(Int)= 0.00700626 Iteration 3 RMS(Cart)= 0.00923784 RMS(Int)= 0.00122203 Iteration 4 RMS(Cart)= 0.00006875 RMS(Int)= 0.00122186 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55440 -0.00344 0.00000 -0.00923 -0.00923 2.54517 R2 2.74572 0.00221 0.00000 0.00616 0.00614 2.75186 R3 2.06045 -0.00028 0.00000 -0.00155 -0.00155 2.05889 R4 2.76658 0.00346 0.00000 0.01936 0.01938 2.78595 R5 2.06036 -0.00036 0.00000 -0.00281 -0.00281 2.05755 R6 2.77697 0.01255 0.00000 0.03265 0.03267 2.80964 R7 2.58099 -0.01766 0.00000 -0.04254 -0.04254 2.53845 R8 2.77191 0.00251 0.00000 0.00819 0.00819 2.78009 R9 2.56027 -0.00677 0.00000 -0.01435 -0.01435 2.54592 R10 2.55254 -0.00238 0.00000 -0.00681 -0.00684 2.54571 R11 2.06082 -0.00023 0.00000 0.00038 0.00038 2.06120 R12 2.05699 -0.00008 0.00000 -0.00037 -0.00037 2.05661 R13 2.71995 -0.02029 0.00000 -0.04280 -0.04280 2.67716 R14 5.08088 0.00373 0.00000 -0.14580 -0.14580 4.93507 R15 2.69966 -0.01550 0.00000 -0.03293 -0.03293 2.66674 R16 2.04541 -0.00119 0.00000 -0.00320 -0.00320 2.04221 R17 2.05178 -0.00100 0.00000 0.00198 0.00198 2.05376 R18 2.04847 -0.00165 0.00000 -0.00342 -0.00342 2.04506 R19 2.04572 -0.00189 0.00000 -0.01142 -0.01142 2.03430 A1 2.10955 0.00046 0.00000 -0.00289 -0.00293 2.10662 A2 2.12309 -0.00022 0.00000 0.00478 0.00476 2.12785 A3 2.05051 -0.00024 0.00000 -0.00179 -0.00181 2.04870 A4 2.12371 0.00113 0.00000 0.01090 0.01080 2.13451 A5 2.11997 -0.00075 0.00000 -0.00558 -0.00572 2.11425 A6 2.03947 -0.00037 0.00000 -0.00507 -0.00521 2.03426 A7 2.04975 -0.00114 0.00000 -0.00942 -0.00938 2.04036 A8 2.10899 -0.00560 0.00000 -0.02773 -0.02776 2.08123 A9 2.12325 0.00676 0.00000 0.03729 0.03728 2.16053 A10 2.05540 -0.00382 0.00000 -0.01132 -0.01131 2.04410 A11 2.12069 0.01137 0.00000 0.02721 0.02720 2.14789 A12 2.10612 -0.00751 0.00000 -0.01585 -0.01586 2.09027 A13 2.12436 0.00202 0.00000 0.01241 0.01239 2.13675 A14 2.03748 -0.00108 0.00000 -0.00837 -0.00836 2.02912 A15 2.12135 -0.00094 0.00000 -0.00404 -0.00403 2.11732 A16 2.10078 0.00133 0.00000 0.00106 0.00101 2.10179 A17 2.05319 -0.00063 0.00000 -0.00207 -0.00207 2.05112 A18 2.12918 -0.00070 0.00000 0.00108 0.00108 2.13027 A19 1.97680 0.00279 0.00000 -0.02603 -0.02603 1.95077 A20 2.33996 -0.00153 0.00000 -0.05652 -0.05652 2.28344 A21 1.68507 0.00871 0.00000 0.15137 0.14856 1.83363 A22 2.15489 -0.00371 0.00000 -0.00060 -0.00214 2.15275 A23 2.16209 0.00357 0.00000 0.00369 0.00733 2.16942 A24 1.97118 -0.00325 0.00000 -0.03935 -0.04104 1.93014 A25 1.00758 -0.00341 0.00000 -0.12392 -0.12142 0.88617 A26 1.96589 0.00019 0.00000 -0.00235 -0.00489 1.96100 A27 2.14608 0.00079 0.00000 0.01118 0.00808 2.15415 A28 2.13448 0.00087 0.00000 0.01800 0.01490 2.14937 A29 1.97821 -0.00049 0.00000 0.00083 -0.00228 1.97592 D1 0.01200 -0.00019 0.00000 -0.01085 -0.01088 0.00112 D2 -3.11958 -0.00066 0.00000 -0.04172 -0.04172 3.12189 D3 -3.13849 0.00020 0.00000 0.00242 0.00242 -3.13607 D4 0.01313 -0.00028 0.00000 -0.02845 -0.02842 -0.01529 D5 0.02739 0.00008 0.00000 -0.00534 -0.00535 0.02204 D6 -3.12192 0.00031 0.00000 0.00546 0.00547 -3.11645 D7 -3.10567 -0.00029 0.00000 -0.01811 -0.01810 -3.12377 D8 0.02820 -0.00006 0.00000 -0.00730 -0.00728 0.02093 D9 -0.06650 0.00008 0.00000 0.01702 0.01701 -0.04949 D10 3.12682 -0.00061 0.00000 0.01283 0.01289 3.13971 D11 3.06551 0.00053 0.00000 0.04653 0.04651 3.11202 D12 -0.02435 -0.00016 0.00000 0.04233 0.04238 0.01803 D13 0.08157 0.00012 0.00000 -0.00805 -0.00802 0.07355 D14 -3.01305 -0.00065 0.00000 -0.00842 -0.00840 -3.02145 D15 -3.11221 0.00042 0.00000 -0.00588 -0.00582 -3.11803 D16 0.07636 -0.00034 0.00000 -0.00626 -0.00619 0.07016 D17 -2.98188 -0.00331 0.00000 -0.04618 -0.04631 -3.02819 D18 -0.09176 0.00249 0.00000 0.10593 0.10603 0.01428 D19 0.21365 -0.00378 0.00000 -0.04905 -0.04916 0.16449 D20 3.10378 0.00203 0.00000 0.10306 0.10318 -3.07623 D21 -0.04657 -0.00044 0.00000 -0.00853 -0.00847 -0.05504 D22 3.09540 -0.00036 0.00000 -0.01134 -0.01129 3.08411 D23 3.04846 0.00085 0.00000 -0.00694 -0.00689 3.04157 D24 -0.09276 0.00093 0.00000 -0.00975 -0.00971 -0.10247 D25 0.89506 0.00132 0.00000 -0.09656 -0.09917 0.79589 D26 3.04364 0.00242 0.00000 -0.01832 -0.01716 3.02648 D27 -0.06893 0.00031 0.00000 -0.05238 -0.05094 -0.11987 D28 -2.19821 0.00041 0.00000 -0.09712 -0.09972 -2.29793 D29 -0.04963 0.00152 0.00000 -0.01887 -0.01771 -0.06734 D30 3.12099 -0.00059 0.00000 -0.05293 -0.05149 3.06950 D31 -0.00866 0.00040 0.00000 0.01534 0.01538 0.00672 D32 3.14099 0.00016 0.00000 0.00407 0.00407 -3.13812 D33 3.13254 0.00032 0.00000 0.01828 0.01834 -3.13230 D34 -0.00099 0.00008 0.00000 0.00701 0.00703 0.00604 D35 1.58290 -0.00221 0.00000 -0.03151 -0.03151 1.55139 D36 -0.20431 -0.00167 0.00000 0.44121 0.44406 0.23975 D37 -2.48441 -0.00126 0.00000 0.36284 0.36512 -2.11929 D38 1.99893 -0.00230 0.00000 0.37968 0.37454 2.37347 Item Value Threshold Converged? Maximum Force 0.020288 0.000450 NO RMS Force 0.004474 0.000300 NO Maximum Displacement 1.287183 0.001800 NO RMS Displacement 0.247355 0.001200 NO Predicted change in Energy=-3.094291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.563257 1.641156 0.144096 2 6 0 -1.431175 1.239515 0.753250 3 6 0 -0.407295 2.191967 1.220107 4 6 0 -0.645511 3.630894 0.931466 5 6 0 -1.922751 3.984197 0.292600 6 6 0 -2.824060 3.055835 -0.082298 7 1 0 -3.318221 0.932072 -0.193955 8 1 0 -1.237288 0.184943 0.942427 9 1 0 -2.106916 5.048076 0.137837 10 1 0 -3.765806 3.323834 -0.557396 11 8 0 2.521024 3.636744 0.270816 12 16 0 2.317301 2.503416 -0.554456 13 8 0 2.088896 2.402478 -1.943363 14 6 0 0.266361 4.591112 1.179528 15 1 0 0.140951 5.621416 0.878467 16 1 0 1.203511 4.424876 1.704178 17 6 0 0.698419 1.723927 1.822400 18 1 0 1.442932 2.361732 2.280719 19 1 0 0.886915 0.674968 1.974109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346846 0.000000 3 C 2.471713 1.474263 0.000000 4 C 2.873458 2.523435 1.486799 0.000000 5 C 2.433545 2.826149 2.523681 1.471161 0.000000 6 C 1.456224 2.436655 2.878069 2.470726 1.347131 7 H 1.089518 2.133696 3.472809 3.961514 3.391097 8 H 2.125108 1.088808 2.189553 3.496413 3.914903 9 H 3.437352 3.916694 3.495337 2.184939 1.090737 10 H 2.183945 3.393033 3.964875 3.470913 2.134343 11 O 5.463364 4.647508 3.400528 3.234724 4.457392 12 S 5.005129 4.166367 3.266420 3.501061 4.570368 13 O 5.155543 4.584223 4.035199 4.153388 4.857436 14 C 4.216764 3.781077 2.492259 1.347243 2.438688 15 H 4.867700 4.657071 3.489758 2.140913 2.698628 16 H 4.936749 4.241740 2.795514 2.155544 3.458361 17 C 3.669072 2.431648 1.343288 2.497285 3.784130 18 H 4.597167 3.442823 2.139406 2.791567 4.232355 19 H 4.023203 2.680066 2.131850 3.488973 4.655394 6 7 8 9 10 6 C 0.000000 7 H 2.183353 0.000000 8 H 3.436558 2.485930 0.000000 9 H 2.128798 4.303352 5.005366 0.000000 10 H 1.088313 2.460274 4.300640 2.491641 0.000000 11 O 5.388142 6.451981 5.146932 4.840183 6.348864 12 S 5.192465 5.861586 4.500120 5.150560 6.138182 13 O 5.294108 5.870217 4.930390 5.379166 6.086652 14 C 3.674233 5.303231 4.661706 2.631802 4.569603 15 H 4.036900 5.925023 5.608821 2.435191 4.754296 16 H 4.613794 6.020685 4.951242 3.714933 5.569660 17 C 4.220156 4.563564 2.624840 4.664507 5.305887 18 H 4.926749 5.553064 3.703109 4.940628 6.009283 19 H 4.865047 4.738119 2.411790 5.608832 5.922231 11 12 13 14 15 11 O 0.000000 12 S 1.416690 0.000000 13 O 2.571524 1.411176 0.000000 14 C 2.611529 3.401695 4.226606 0.000000 15 H 3.157992 4.063458 4.703060 1.080690 0.000000 16 H 2.100362 3.167644 4.263632 1.086803 1.800705 17 C 3.064013 2.979568 4.071220 2.969968 4.048728 18 H 2.612977 2.970322 4.273382 2.750832 3.779815 19 H 3.787300 3.432618 4.446980 4.043839 5.120961 16 17 18 19 16 H 0.000000 17 C 2.750313 0.000000 18 H 2.155524 1.082197 0.000000 19 H 3.772918 1.076504 1.802315 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 -2.700071 -1.135044 -0.348159 2 6 0 -1.727438 -1.347023 0.559058 3 6 0 -0.771081 -0.294996 0.949025 4 6 0 -0.882455 1.009932 0.245230 5 6 0 -1.993778 1.166090 -0.706028 6 6 0 -2.846775 0.163203 -0.991292 7 1 0 -3.406759 -1.915621 -0.628055 8 1 0 -1.622558 -2.309280 1.057622 9 1 0 -2.095385 2.146707 -1.172691 10 1 0 -3.665056 0.284467 -1.698496 11 8 0 2.348962 0.863846 0.251886 12 16 0 2.257564 -0.452303 -0.264261 13 8 0 2.298773 -0.927485 -1.592388 14 6 0 0.006980 2.009233 0.404504 15 1 0 -0.010191 2.918421 -0.179425 16 1 0 0.815805 1.999304 1.130343 17 6 0 0.174000 -0.572976 1.862245 18 1 0 0.843827 0.171461 2.272485 19 1 0 0.281129 -1.540020 2.322908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5801257 0.6371988 0.6047109 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2607680057 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991799 -0.120062 0.036830 0.023726 Ang= -14.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970906011935E-02 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9997 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 -0.000281471 -0.000538153 -0.000123418 2 6 -0.000666970 0.000212537 -0.000186925 3 6 -0.002628147 0.000011753 -0.003068366 4 6 0.003013886 0.001580591 0.000924735 5 6 -0.000681541 0.000622865 -0.001048400 6 6 0.000014299 0.000708645 -0.000078024 7 1 -0.000011037 0.000097908 0.000083220 8 1 0.000579614 -0.000446301 -0.000026612 9 1 0.000077145 0.000065050 -0.000183618 10 1 -0.000072674 -0.000019893 0.000041181 11 8 0.004559946 -0.001588266 0.000951505 12 16 0.002194724 0.003480561 -0.002424464 13 8 -0.000947830 -0.003447685 -0.002104623 14 6 -0.005392370 -0.001724864 0.003628305 15 1 -0.000694856 0.000128919 0.001070665 16 1 -0.000331787 -0.000288105 -0.001215679 17 6 -0.000519728 0.002372345 0.005024018 18 1 0.001291447 -0.000054085 -0.002028034 19 1 0.000497353 -0.001173822 0.000764536 ------------------------------------------------------------------- Cartesian Forces: Max 0.005392370 RMS 0.001799819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008827026 RMS 0.001743208 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 --- -0.21736 -0.00133 0.00537 0.00845 0.01058 Eigenvalues --- 0.01651 0.01744 0.01974 0.02042 0.02282 Eigenvalues --- 0.02332 0.02790 0.03002 0.03099 0.04279 Eigenvalues --- 0.04607 0.06323 0.07553 0.08547 0.10287 Eigenvalues --- 0.10458 0.10693 0.10944 0.11151 0.11219 Eigenvalues --- 0.14064 0.14838 0.15123 0.15308 0.16487 Eigenvalues --- 0.17322 0.22276 0.26099 0.26262 0.26443 Eigenvalues --- 0.26659 0.27477 0.27627 0.27874 0.28067 Eigenvalues --- 0.36646 0.39903 0.40466 0.43427 0.45902 Eigenvalues --- 0.51242 0.63953 0.65766 0.69686 0.73486 Eigenvalues --- 2.56680 Eigenvectors required to have negative eigenvalues: D35 R14 A11 A20 A12 1 -0.58972 0.40990 0.26553 0.26008 -0.18706 A21 R13 A23 A22 R7 1 0.17341 -0.16621 0.16402 -0.16275 -0.16251 RFO step: Lambda0=2.027631408D-04 Lambda=-2.40704265D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11940568 RMS(Int)= 0.04362550 Iteration 2 RMS(Cart)= 0.09633883 RMS(Int)= 0.00822853 Iteration 3 RMS(Cart)= 0.01760519 RMS(Int)= 0.00051305 Iteration 4 RMS(Cart)= 0.00031332 RMS(Int)= 0.00048175 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00048175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54517 0.00054 0.00000 0.00128 0.00133 2.54650 R2 2.75186 0.00092 0.00000 0.00250 0.00264 2.75451 R3 2.05889 -0.00008 0.00000 -0.00040 -0.00040 2.05849 R4 2.78595 0.00030 0.00000 -0.00181 -0.00190 2.78406 R5 2.05755 0.00053 0.00000 0.00158 0.00158 2.05913 R6 2.80964 -0.00158 0.00000 0.00216 0.00202 2.81166 R7 2.53845 0.00233 0.00000 0.00747 0.00747 2.54591 R8 2.78009 0.00110 0.00000 0.00070 0.00066 2.78075 R9 2.54592 -0.00288 0.00000 -0.00754 -0.00754 2.53838 R10 2.54571 0.00010 0.00000 0.00021 0.00031 2.54602 R11 2.06120 0.00008 0.00000 -0.00048 -0.00048 2.06071 R12 2.05661 0.00004 0.00000 0.00034 0.00034 2.05695 R13 2.67716 0.00243 0.00000 0.00475 0.00475 2.68191 R14 4.93507 0.00683 0.00000 0.15717 0.15717 5.09225 R15 2.66674 0.00247 0.00000 0.00173 0.00173 2.66847 R16 2.04221 -0.00009 0.00000 -0.00173 -0.00173 2.04048 R17 2.05376 -0.00083 0.00000 0.00259 0.00259 2.05635 R18 2.04506 0.00000 0.00000 0.00272 0.00272 2.04778 R19 2.03430 0.00134 0.00000 0.00130 0.00130 2.03560 A1 2.10662 -0.00011 0.00000 0.00259 0.00240 2.10902 A2 2.12785 0.00011 0.00000 -0.00016 -0.00007 2.12778 A3 2.04870 0.00000 0.00000 -0.00244 -0.00235 2.04635 A4 2.13451 -0.00042 0.00000 -0.00081 -0.00122 2.13328 A5 2.11425 0.00060 0.00000 0.00391 0.00411 2.11836 A6 2.03426 -0.00018 0.00000 -0.00311 -0.00290 2.03136 A7 2.04036 0.00067 0.00000 -0.00122 -0.00188 2.03849 A8 2.08123 0.00247 0.00000 0.01663 0.01692 2.09815 A9 2.16053 -0.00311 0.00000 -0.01476 -0.01449 2.14604 A10 2.04410 0.00015 0.00000 0.00798 0.00740 2.05150 A11 2.14789 0.00028 0.00000 -0.02291 -0.02263 2.12526 A12 2.09027 -0.00039 0.00000 0.01465 0.01491 2.10518 A13 2.13675 -0.00034 0.00000 -0.00585 -0.00616 2.13059 A14 2.02912 0.00017 0.00000 0.00112 0.00127 2.03039 A15 2.11732 0.00018 0.00000 0.00473 0.00489 2.12221 A16 2.10179 0.00004 0.00000 0.00173 0.00159 2.10338 A17 2.05112 -0.00006 0.00000 -0.00203 -0.00197 2.04916 A18 2.13027 0.00002 0.00000 0.00029 0.00035 2.13062 A19 1.95077 0.00451 0.00000 -0.06173 -0.06173 1.88905 A20 2.28344 0.00883 0.00000 0.03556 0.03556 2.31901 A21 1.83363 0.00401 0.00000 0.05221 0.05034 1.88398 A22 2.15275 -0.00107 0.00000 0.01386 0.01230 2.16505 A23 2.16942 0.00103 0.00000 -0.01548 -0.01433 2.15510 A24 1.93014 -0.00251 0.00000 0.02107 0.01907 1.94921 A25 0.88617 -0.00048 0.00000 -0.10315 -0.10236 0.78381 A26 1.96100 0.00004 0.00000 0.00159 0.00198 1.96298 A27 2.15415 -0.00002 0.00000 -0.00461 -0.00527 2.14888 A28 2.14937 0.00060 0.00000 0.01018 0.00952 2.15889 A29 1.97592 -0.00045 0.00000 -0.00013 -0.00079 1.97513 D1 0.00112 -0.00017 0.00000 -0.01040 -0.01051 -0.00939 D2 3.12189 -0.00015 0.00000 -0.01091 -0.01109 3.11080 D3 -3.13607 0.00000 0.00000 -0.00526 -0.00527 -3.14134 D4 -0.01529 0.00002 0.00000 -0.00577 -0.00585 -0.02114 D5 0.02204 0.00004 0.00000 -0.02497 -0.02494 -0.00290 D6 -3.11645 0.00015 0.00000 -0.02011 -0.02006 -3.13651 D7 -3.12377 -0.00013 0.00000 -0.02988 -0.02994 3.12948 D8 0.02093 -0.00002 0.00000 -0.02502 -0.02506 -0.00413 D9 -0.04949 0.00006 0.00000 0.05958 0.05944 0.00995 D10 3.13971 -0.00073 0.00000 0.04539 0.04511 -3.09836 D11 3.11202 0.00003 0.00000 0.05999 0.05992 -3.11125 D12 0.01803 -0.00076 0.00000 0.04580 0.04559 0.06363 D13 0.07355 0.00016 0.00000 -0.07261 -0.07268 0.00087 D14 -3.02145 -0.00059 0.00000 -0.06576 -0.06585 -3.08729 D15 -3.11803 0.00116 0.00000 -0.05675 -0.05698 3.10818 D16 0.07016 0.00041 0.00000 -0.04991 -0.05014 0.02002 D17 -3.02819 -0.00158 0.00000 -0.07840 -0.07841 -3.10660 D18 0.01428 0.00017 0.00000 -0.00646 -0.00647 0.00781 D19 0.16449 -0.00255 0.00000 -0.09409 -0.09409 0.07040 D20 -3.07623 -0.00080 0.00000 -0.02216 -0.02214 -3.09837 D21 -0.05504 -0.00025 0.00000 0.04223 0.04221 -0.01283 D22 3.08411 -0.00017 0.00000 0.04278 0.04283 3.12693 D23 3.04157 0.00049 0.00000 0.03457 0.03441 3.07598 D24 -0.10247 0.00057 0.00000 0.03512 0.03502 -0.06745 D25 0.79589 0.00295 0.00000 -0.05549 -0.05628 0.73960 D26 3.02648 0.00253 0.00000 0.04162 0.04198 3.06846 D27 -0.11987 0.00110 0.00000 0.03384 0.03419 -0.08568 D28 -2.29793 0.00217 0.00000 -0.04827 -0.04900 -2.34693 D29 -0.06734 0.00174 0.00000 0.04885 0.04926 -0.01807 D30 3.06950 0.00032 0.00000 0.04106 0.04147 3.11097 D31 0.00672 0.00016 0.00000 0.00737 0.00743 0.01415 D32 -3.13812 0.00005 0.00000 0.00227 0.00231 -3.13581 D33 -3.13230 0.00008 0.00000 0.00679 0.00679 -3.12552 D34 0.00604 -0.00004 0.00000 0.00170 0.00167 0.00771 D35 1.55139 -0.00078 0.00000 -0.00125 -0.00125 1.55014 D36 0.23975 0.00067 0.00000 0.45571 0.45710 0.69685 D37 -2.11929 0.00076 0.00000 0.37960 0.37883 -1.74046 D38 2.37347 -0.00108 0.00000 0.41428 0.41366 2.78713 Item Value Threshold Converged? Maximum Force 0.008827 0.000450 NO RMS Force 0.001743 0.000300 NO Maximum Displacement 1.184697 0.001800 NO RMS Displacement 0.218462 0.001200 NO Predicted change in Energy=-1.813048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.674790 1.628900 0.258461 2 6 0 -1.557578 1.220640 0.891745 3 6 0 -0.474837 2.151828 1.253754 4 6 0 -0.673929 3.582799 0.898179 5 6 0 -1.927902 3.947277 0.219913 6 6 0 -2.866263 3.031357 -0.089559 7 1 0 -3.472347 0.935908 -0.006587 8 1 0 -1.417941 0.179496 1.181299 9 1 0 -2.059511 5.003134 -0.018831 10 1 0 -3.791512 3.300128 -0.596005 11 8 0 2.651501 3.444948 0.430654 12 16 0 2.470938 2.692364 -0.758948 13 8 0 2.538713 3.029392 -2.128555 14 6 0 0.274290 4.506601 1.125766 15 1 0 0.195735 5.540512 0.824487 16 1 0 1.205760 4.294900 1.646983 17 6 0 0.646583 1.691912 1.841930 18 1 0 1.457947 2.337776 2.156290 19 1 0 0.819173 0.653286 2.069559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347548 0.000000 3 C 2.470598 1.473259 0.000000 4 C 2.868868 2.522038 1.487868 0.000000 5 C 2.436021 2.832499 2.530585 1.471509 0.000000 6 C 1.457623 2.440145 2.880448 2.466991 1.347295 7 H 1.089305 2.134106 3.471597 3.956738 3.391895 8 H 2.128867 1.089643 2.187416 3.495166 3.921798 9 H 3.441062 3.922798 3.501515 2.185885 1.090483 10 H 2.184075 3.395311 3.967435 3.468691 2.134846 11 O 5.630014 4.782938 3.481902 3.360962 4.611689 12 S 5.352064 4.595617 3.608426 3.664578 4.677902 13 O 5.902528 5.401241 4.614284 4.448421 5.129178 14 C 4.210754 3.769357 2.474374 1.343252 2.446031 15 H 4.884772 4.662609 3.480964 2.143451 2.722819 16 H 4.908586 4.202083 2.751689 2.145000 3.460811 17 C 3.680063 2.446073 1.347240 2.491962 3.787556 18 H 4.602583 3.455497 2.141215 2.770888 4.219481 19 H 4.054587 2.712579 2.141408 3.490492 4.670973 6 7 8 9 10 6 C 0.000000 7 H 2.182917 0.000000 8 H 3.441777 2.490746 0.000000 9 H 2.131609 4.305645 5.011927 0.000000 10 H 1.088491 2.457400 4.304765 2.496635 0.000000 11 O 5.557643 6.632343 5.271338 4.982330 6.525904 12 S 5.389685 6.242901 5.020203 5.139299 6.293982 13 O 5.776788 6.709565 5.893399 5.430493 6.518724 14 C 3.676470 5.298052 4.646566 2.646370 4.577207 15 H 4.062902 5.945408 5.609969 2.467001 4.789077 16 H 4.603639 5.991811 4.902777 3.733434 5.567163 17 C 4.226683 4.577569 2.643122 4.663643 5.312869 18 H 4.921756 5.563368 3.725521 4.920141 6.004837 19 H 4.888707 4.775709 2.453194 5.618663 5.947220 11 12 13 14 15 11 O 0.000000 12 S 1.419204 0.000000 13 O 2.595180 1.412093 0.000000 14 C 2.694702 3.415972 4.230882 0.000000 15 H 3.252272 3.974388 4.529429 1.079773 0.000000 16 H 2.071724 3.155519 4.199162 1.088173 1.802276 17 C 3.014055 3.330727 4.597147 2.928134 4.006267 18 H 2.372387 3.106524 4.472838 2.677093 3.691123 19 H 3.719786 3.858317 5.121216 4.004458 5.081718 16 17 18 19 16 H 0.000000 17 C 2.669500 0.000000 18 H 2.037971 1.083639 0.000000 19 H 3.686377 1.077194 1.803625 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 -2.918944 -0.363107 -1.037323 2 6 0 -2.042877 -1.271072 -0.564045 3 6 0 -0.984296 -0.914938 0.396719 4 6 0 -0.929570 0.504690 0.838771 5 6 0 -1.931287 1.429084 0.284336 6 6 0 -2.861905 1.027182 -0.603148 7 1 0 -3.699886 -0.632160 -1.747481 8 1 0 -2.095250 -2.318214 -0.860814 9 1 0 -1.881940 2.461346 0.632409 10 1 0 -3.599583 1.712108 -1.017298 11 8 0 2.372572 -0.120565 0.870054 12 16 0 2.405013 -0.115329 -0.548769 13 8 0 2.842235 0.836096 -1.496204 14 6 0 0.031413 0.951912 1.663895 15 1 0 0.144681 1.985203 1.956112 16 1 0 0.777847 0.305966 2.121838 17 6 0 -0.098931 -1.844522 0.805446 18 1 0 0.678015 -1.642639 1.533368 19 1 0 -0.104163 -2.865974 0.463457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6221827 0.5592998 0.5476988 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0518866757 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.902656 -0.429033 0.025760 0.021900 Ang= -50.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116250720944E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9997 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 0.000242350 -0.000530754 0.000306490 2 6 -0.000727435 0.000153458 0.000740916 3 6 0.001447682 -0.002251176 0.000818471 4 6 0.002784400 -0.001117975 -0.001163536 5 6 -0.000367594 -0.000170313 -0.000068409 6 6 0.000339538 0.000427531 0.000165027 7 1 0.000127214 0.000083332 0.000047718 8 1 0.000356418 -0.000166721 -0.000528144 9 1 0.000019576 -0.000169341 -0.000085593 10 1 0.000025739 0.000000255 0.000064367 11 8 0.003424764 -0.005173037 -0.004974905 12 16 0.003017370 0.005863729 0.000275879 13 8 -0.000544389 -0.002046457 0.001084339 14 6 -0.003525219 0.003004475 0.003006317 15 1 -0.000820314 -0.000153894 0.000540311 16 1 -0.000363893 0.000765781 -0.000164247 17 6 -0.005547475 0.001876148 -0.000028223 18 1 0.000587141 -0.000138668 -0.000528807 19 1 -0.000475873 -0.000256373 0.000492028 ------------------------------------------------------------------- Cartesian Forces: Max 0.005863729 RMS 0.001877302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006669438 RMS 0.001820235 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21674 -0.00127 0.00535 0.00851 0.01058 Eigenvalues --- 0.01619 0.01720 0.01943 0.02040 0.02282 Eigenvalues --- 0.02334 0.02788 0.03000 0.03095 0.04245 Eigenvalues --- 0.04608 0.06255 0.07419 0.08488 0.10239 Eigenvalues --- 0.10409 0.10688 0.10943 0.11150 0.11218 Eigenvalues --- 0.13934 0.14838 0.15108 0.15222 0.16493 Eigenvalues --- 0.17264 0.22201 0.26083 0.26263 0.26442 Eigenvalues --- 0.26656 0.27474 0.27627 0.27872 0.28067 Eigenvalues --- 0.36640 0.39912 0.40459 0.43442 0.45903 Eigenvalues --- 0.51243 0.63959 0.65779 0.69691 0.73485 Eigenvalues --- 2.53356 Eigenvectors required to have negative eigenvalues: D35 R14 A11 A20 A12 1 -0.59040 0.42214 0.26400 0.26206 -0.18613 A21 R13 A23 A22 R7 1 0.17756 -0.16623 0.16532 -0.16348 -0.16234 RFO step: Lambda0=5.342609225D-04 Lambda=-3.48344336D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.891 Iteration 1 RMS(Cart)= 0.16043440 RMS(Int)= 0.05392813 Iteration 2 RMS(Cart)= 0.10053516 RMS(Int)= 0.01648900 Iteration 3 RMS(Cart)= 0.04193285 RMS(Int)= 0.00117812 Iteration 4 RMS(Cart)= 0.00153699 RMS(Int)= 0.00043252 Iteration 5 RMS(Cart)= 0.00000167 RMS(Int)= 0.00043252 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54650 -0.00108 0.00000 -0.00111 -0.00107 2.54542 R2 2.75451 -0.00024 0.00000 0.00006 0.00014 2.75465 R3 2.05849 -0.00016 0.00000 -0.00117 -0.00117 2.05732 R4 2.78406 -0.00010 0.00000 -0.00046 -0.00051 2.78355 R5 2.05913 0.00006 0.00000 0.00039 0.00039 2.05951 R6 2.81166 0.00120 0.00000 0.00216 0.00207 2.81373 R7 2.54591 -0.00506 0.00000 -0.00799 -0.00799 2.53792 R8 2.78075 0.00044 0.00000 0.00069 0.00065 2.78140 R9 2.53838 0.00235 0.00000 0.00160 0.00160 2.53998 R10 2.54602 -0.00037 0.00000 -0.00043 -0.00038 2.54564 R11 2.06071 -0.00015 0.00000 -0.00011 -0.00011 2.06060 R12 2.05695 -0.00005 0.00000 0.00039 0.00039 2.05734 R13 2.68191 -0.00348 0.00000 -0.00747 -0.00747 2.67444 R14 5.09225 0.00667 0.00000 0.24087 0.24087 5.33312 R15 2.66847 -0.00157 0.00000 -0.00147 -0.00147 2.66700 R16 2.04048 -0.00024 0.00000 -0.00319 -0.00319 2.03729 R17 2.05635 -0.00054 0.00000 -0.00020 -0.00020 2.05614 R18 2.04778 0.00020 0.00000 0.00496 0.00496 2.05274 R19 2.03560 0.00027 0.00000 0.00168 0.00168 2.03728 A1 2.10902 -0.00042 0.00000 -0.00313 -0.00324 2.10578 A2 2.12778 0.00019 0.00000 0.00192 0.00198 2.12976 A3 2.04635 0.00023 0.00000 0.00121 0.00127 2.04761 A4 2.13328 0.00014 0.00000 -0.00064 -0.00092 2.13236 A5 2.11836 0.00000 0.00000 0.00206 0.00214 2.12050 A6 2.03136 -0.00013 0.00000 -0.00112 -0.00104 2.03032 A7 2.03849 0.00106 0.00000 0.00586 0.00545 2.04394 A8 2.09815 -0.00188 0.00000 -0.00280 -0.00263 2.09552 A9 2.14604 0.00085 0.00000 -0.00267 -0.00250 2.14354 A10 2.05150 -0.00210 0.00000 -0.00773 -0.00828 2.04322 A11 2.12526 0.00620 0.00000 0.00410 0.00410 2.12936 A12 2.10518 -0.00404 0.00000 0.00527 0.00527 2.11045 A13 2.13059 0.00100 0.00000 0.00332 0.00309 2.13368 A14 2.03039 -0.00045 0.00000 -0.00128 -0.00118 2.02921 A15 2.12221 -0.00055 0.00000 -0.00204 -0.00194 2.12027 A16 2.10338 0.00032 0.00000 0.00235 0.00226 2.10564 A17 2.04916 -0.00015 0.00000 -0.00089 -0.00084 2.04831 A18 2.13062 -0.00016 0.00000 -0.00147 -0.00143 2.12920 A19 1.88905 0.00395 0.00000 -0.12116 -0.12116 1.76789 A20 2.31901 0.00477 0.00000 -0.00549 -0.00549 2.31352 A21 1.88398 0.00467 0.00000 0.05010 0.04826 1.93224 A22 2.16505 -0.00172 0.00000 0.01097 0.00967 2.17472 A23 2.15510 0.00191 0.00000 -0.01708 -0.01568 2.13941 A24 1.94921 -0.00300 0.00000 0.00803 0.00671 1.95592 A25 0.78381 0.00048 0.00000 -0.08047 -0.07942 0.70438 A26 1.96298 -0.00021 0.00000 0.00590 0.00562 1.96859 A27 2.14888 0.00052 0.00000 0.00615 0.00601 2.15489 A28 2.15889 -0.00056 0.00000 0.00146 0.00131 2.16020 A29 1.97513 0.00004 0.00000 -0.00691 -0.00706 1.96807 D1 -0.00939 -0.00028 0.00000 -0.00426 -0.00416 -0.01355 D2 3.11080 -0.00017 0.00000 0.01271 0.01285 3.12365 D3 -3.14134 -0.00004 0.00000 -0.00467 -0.00466 3.13719 D4 -0.02114 0.00006 0.00000 0.01230 0.01234 -0.00880 D5 -0.00290 0.00018 0.00000 -0.01771 -0.01774 -0.02064 D6 -3.13651 0.00028 0.00000 -0.01633 -0.01643 3.13024 D7 3.12948 -0.00004 0.00000 -0.01732 -0.01726 3.11222 D8 -0.00413 0.00006 0.00000 -0.01594 -0.01595 -0.02008 D9 0.00995 -0.00007 0.00000 0.04528 0.04542 0.05536 D10 -3.09836 -0.00103 0.00000 0.03257 0.03264 -3.06572 D11 -3.11125 -0.00018 0.00000 0.02908 0.02920 -3.08205 D12 0.06363 -0.00114 0.00000 0.01636 0.01643 0.08005 D13 0.00087 0.00050 0.00000 -0.06385 -0.06387 -0.06300 D14 -3.08729 -0.00061 0.00000 -0.09892 -0.09888 3.09702 D15 3.10818 0.00143 0.00000 -0.05075 -0.05071 3.05747 D16 0.02002 0.00032 0.00000 -0.08582 -0.08572 -0.06570 D17 -3.10660 -0.00012 0.00000 -0.02994 -0.02994 -3.13654 D18 0.00781 -0.00001 0.00000 0.00402 0.00402 0.01183 D19 0.07040 -0.00114 0.00000 -0.04363 -0.04363 0.02677 D20 -3.09837 -0.00103 0.00000 -0.00967 -0.00967 -3.10804 D21 -0.01283 -0.00062 0.00000 0.04590 0.04587 0.03304 D22 3.12693 -0.00050 0.00000 0.04009 0.04003 -3.11622 D23 3.07598 0.00080 0.00000 0.08051 0.08044 -3.12676 D24 -0.06745 0.00093 0.00000 0.07470 0.07460 0.00715 D25 0.73960 0.00376 0.00000 -0.03781 -0.03858 0.70103 D26 3.06846 0.00280 0.00000 0.04912 0.04955 3.11801 D27 -0.08568 0.00069 0.00000 0.02661 0.02723 -0.05846 D28 -2.34693 0.00255 0.00000 -0.07355 -0.07451 -2.42144 D29 -0.01807 0.00159 0.00000 0.01338 0.01362 -0.00445 D30 3.11097 -0.00052 0.00000 -0.00913 -0.00871 3.10226 D31 0.01415 0.00029 0.00000 -0.00448 -0.00462 0.00953 D32 -3.13581 0.00019 0.00000 -0.00592 -0.00598 3.14139 D33 -3.12552 0.00016 0.00000 0.00163 0.00152 -3.12399 D34 0.00771 0.00006 0.00000 0.00019 0.00016 0.00787 D35 1.55014 -0.00016 0.00000 0.12226 0.12226 1.67240 D36 0.69685 0.00129 0.00000 0.51081 0.51204 1.20890 D37 -1.74046 0.00203 0.00000 0.43730 0.43723 -1.30323 D38 2.78713 -0.00061 0.00000 0.45390 0.45273 -3.04333 Item Value Threshold Converged? Maximum Force 0.006669 0.000450 NO RMS Force 0.001820 0.000300 NO Maximum Displacement 1.461714 0.001800 NO RMS Displacement 0.292059 0.001200 NO Predicted change in Energy=-2.850809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.841273 1.631566 0.445781 2 6 0 -1.719266 1.212271 1.061936 3 6 0 -0.554955 2.093396 1.256096 4 6 0 -0.690156 3.505794 0.804582 5 6 0 -1.944897 3.876167 0.130190 6 6 0 -2.952778 2.999691 -0.044818 7 1 0 -3.698917 0.977020 0.300000 8 1 0 -1.627335 0.197514 1.448696 9 1 0 -2.020106 4.907169 -0.216798 10 1 0 -3.879252 3.278223 -0.544141 11 8 0 2.814286 3.243264 0.482131 12 16 0 2.754834 3.040793 -0.917299 13 8 0 3.215081 3.802898 -2.012367 14 6 0 0.291753 4.406763 0.979839 15 1 0 0.247052 5.432676 0.651546 16 1 0 1.214990 4.172336 1.505732 17 6 0 0.573839 1.607256 1.797544 18 1 0 1.462525 2.207712 1.969756 19 1 0 0.698607 0.580648 2.102129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.469239 1.472989 0.000000 4 C 2.875547 2.526963 1.488963 0.000000 5 C 2.437483 2.831148 2.525445 1.471854 0.000000 6 C 1.457699 2.437484 2.874596 2.469226 1.347095 7 H 1.088686 2.134223 3.470578 3.962567 3.392709 8 H 2.129786 1.089847 2.186655 3.498271 3.920688 9 H 3.441351 3.921471 3.497628 2.185369 1.090423 10 H 2.183764 3.393108 3.961769 3.470039 2.134008 11 O 5.880836 5.001419 3.643213 3.529024 4.813963 12 S 5.929613 5.222876 4.071352 3.879311 4.886977 13 O 6.887423 6.364784 5.274317 4.824350 5.587601 14 C 4.219335 3.775674 2.478891 1.344101 2.450721 15 H 4.901889 4.674039 3.487045 2.148174 2.738461 16 H 4.902272 4.191515 2.741718 2.136696 3.459004 17 C 3.672988 2.440382 1.343010 2.487590 3.777837 18 H 4.601860 3.455261 2.143036 2.770683 4.216428 19 H 4.047056 2.706854 2.139065 3.488376 4.662306 6 7 8 9 10 6 C 0.000000 7 H 2.183304 0.000000 8 H 3.440869 2.493709 0.000000 9 H 2.130241 4.304829 5.010887 0.000000 10 H 1.088695 2.457769 4.305032 2.493399 0.000000 11 O 5.796208 6.898611 5.471638 5.160274 6.771846 12 S 5.774058 6.884175 5.734594 5.174371 6.648813 13 O 6.523717 7.818951 6.958932 5.643640 7.263645 14 C 3.681950 5.305729 4.649785 2.650856 4.581855 15 H 4.079614 5.962140 5.617445 2.483985 4.806008 16 H 4.598869 5.984172 4.886847 3.738039 5.563516 17 C 4.215472 4.571245 2.637088 4.655701 5.301475 18 H 4.917381 5.562658 3.722852 4.919025 6.000021 19 H 4.877885 4.768962 2.446175 5.611382 5.936030 11 12 13 14 15 11 O 0.000000 12 S 1.415251 0.000000 13 O 2.587731 1.411314 0.000000 14 C 2.822165 3.395847 4.226559 0.000000 15 H 3.378301 3.804123 4.308341 1.078087 0.000000 16 H 2.113926 3.085869 4.063726 1.088065 1.804160 17 C 3.070249 3.765918 5.129564 2.930094 4.006736 18 H 2.261118 3.270959 4.633938 2.680759 3.689911 19 H 3.766963 4.404239 5.800398 4.008020 5.084316 16 17 18 19 16 H 0.000000 17 C 2.660049 0.000000 18 H 2.033800 1.086262 0.000000 19 H 3.677304 1.078083 1.802340 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 -3.263201 -0.077115 -0.901193 2 6 0 -2.449320 -1.108755 -0.605099 3 6 0 -1.232357 -0.939624 0.207363 4 6 0 -0.967423 0.418185 0.757979 5 6 0 -1.900468 1.490081 0.374808 6 6 0 -2.973963 1.263320 -0.406763 7 1 0 -4.159949 -0.204154 -1.505295 8 1 0 -2.661258 -2.119395 -0.953603 9 1 0 -1.680251 2.484016 0.765474 10 1 0 -3.661565 2.059345 -0.687485 11 8 0 2.377039 -0.702138 0.641945 12 16 0 2.656177 -0.008632 -0.559748 13 8 0 3.530252 1.056186 -0.866282 14 6 0 0.086198 0.671250 1.553244 15 1 0 0.329241 1.640676 1.957492 16 1 0 0.772127 -0.106660 1.882245 17 6 0 -0.404955 -1.979016 0.404198 18 1 0 0.503622 -1.917596 0.996380 19 1 0 -0.566196 -2.960468 -0.011755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8115659 0.4883752 0.4513602 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 321.1938704060 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994797 -0.096600 0.008970 0.031081 Ang= -11.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133624113738E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9996 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 -0.000025449 -0.000303941 0.000240352 2 6 -0.000555127 -0.000023402 -0.000038675 3 6 -0.000641749 0.000018416 -0.000299465 4 6 0.001816091 -0.000450330 -0.000126324 5 6 0.000102336 0.000814581 -0.000576877 6 6 0.000140774 0.000464516 0.000155432 7 1 0.000059488 0.000011867 -0.000015732 8 1 0.000062334 -0.000144158 -0.000232011 9 1 0.000037577 -0.000148626 -0.000069592 10 1 0.000015810 -0.000015863 0.000049165 11 8 0.001871147 -0.002976586 -0.001833794 12 16 0.003397530 0.003638517 0.000618125 13 8 -0.001160977 -0.001859952 -0.000950275 14 6 -0.003470434 0.000384887 0.002621563 15 1 -0.001047576 -0.000368568 -0.000186827 16 1 -0.000098636 0.001112038 -0.000117733 17 6 0.000085465 -0.000019718 0.000375292 18 1 -0.000058316 -0.000014894 -0.000349466 19 1 -0.000530289 -0.000118783 0.000736843 ------------------------------------------------------------------- Cartesian Forces: Max 0.003638517 RMS 0.001148333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006122880 RMS 0.001237580 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21478 0.00156 0.00537 0.00851 0.01058 Eigenvalues --- 0.01593 0.01714 0.01923 0.02040 0.02282 Eigenvalues --- 0.02334 0.02786 0.03001 0.03092 0.04227 Eigenvalues --- 0.04596 0.06168 0.07280 0.08441 0.10173 Eigenvalues --- 0.10386 0.10686 0.10942 0.11150 0.11216 Eigenvalues --- 0.13732 0.14836 0.15084 0.15167 0.16473 Eigenvalues --- 0.17210 0.22093 0.26066 0.26259 0.26440 Eigenvalues --- 0.26653 0.27467 0.27627 0.27868 0.28067 Eigenvalues --- 0.36616 0.39904 0.40447 0.43435 0.45907 Eigenvalues --- 0.51242 0.63953 0.65783 0.69687 0.73482 Eigenvalues --- 2.50282 Eigenvectors required to have negative eigenvalues: D35 R14 A11 A20 A12 1 -0.58877 0.43077 0.26267 0.26040 -0.18548 A21 A23 R13 A22 R7 1 0.17846 0.16723 -0.16657 -0.16366 -0.16269 RFO step: Lambda0=2.599286079D-04 Lambda=-1.02409166D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11351337 RMS(Int)= 0.00729441 Iteration 2 RMS(Cart)= 0.00960719 RMS(Int)= 0.00010241 Iteration 3 RMS(Cart)= 0.00009922 RMS(Int)= 0.00008204 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54542 -0.00028 0.00000 0.00120 0.00126 2.54668 R2 2.75465 0.00005 0.00000 -0.00005 0.00003 2.75468 R3 2.05732 -0.00005 0.00000 -0.00008 -0.00008 2.05723 R4 2.78355 0.00053 0.00000 -0.00183 -0.00185 2.78169 R5 2.05951 0.00006 0.00000 0.00045 0.00045 2.05997 R6 2.81373 0.00049 0.00000 -0.00607 -0.00615 2.80758 R7 2.53792 -0.00006 0.00000 0.00616 0.00616 2.54408 R8 2.78140 0.00030 0.00000 0.00111 0.00106 2.78246 R9 2.53998 -0.00040 0.00000 0.00018 0.00018 2.54016 R10 2.54564 -0.00032 0.00000 0.00049 0.00051 2.54615 R11 2.06060 -0.00012 0.00000 -0.00097 -0.00097 2.05963 R12 2.05734 -0.00004 0.00000 0.00009 0.00009 2.05742 R13 2.67444 -0.00002 0.00000 0.00260 0.00260 2.67704 R14 5.33312 0.00455 0.00000 0.16271 0.16271 5.49583 R15 2.66700 -0.00065 0.00000 0.00253 0.00253 2.66953 R16 2.03729 -0.00025 0.00000 0.00054 0.00054 2.03783 R17 2.05614 -0.00038 0.00000 -0.00328 -0.00328 2.05287 R18 2.05274 -0.00011 0.00000 0.00249 0.00249 2.05522 R19 2.03728 0.00026 0.00000 0.00263 0.00263 2.03991 A1 2.10578 -0.00010 0.00000 0.00039 0.00034 2.10612 A2 2.12976 0.00003 0.00000 -0.00069 -0.00066 2.12910 A3 2.04761 0.00006 0.00000 0.00032 0.00035 2.04796 A4 2.13236 0.00019 0.00000 -0.00100 -0.00116 2.13120 A5 2.12050 -0.00014 0.00000 -0.00030 -0.00023 2.12027 A6 2.03032 -0.00005 0.00000 0.00133 0.00140 2.03172 A7 2.04394 -0.00013 0.00000 -0.00129 -0.00159 2.04234 A8 2.09552 -0.00064 0.00000 0.00597 0.00612 2.10164 A9 2.14354 0.00077 0.00000 -0.00468 -0.00453 2.13901 A10 2.04322 -0.00034 0.00000 0.00313 0.00280 2.04602 A11 2.12936 0.00419 0.00000 0.00586 0.00602 2.13539 A12 2.11045 -0.00384 0.00000 -0.00904 -0.00887 2.10158 A13 2.13368 0.00030 0.00000 -0.00381 -0.00403 2.12965 A14 2.02921 -0.00013 0.00000 0.00258 0.00268 2.03190 A15 2.12027 -0.00017 0.00000 0.00121 0.00131 2.12159 A16 2.10564 0.00008 0.00000 0.00000 -0.00009 2.10555 A17 2.04831 -0.00005 0.00000 -0.00016 -0.00012 2.04819 A18 2.12920 -0.00002 0.00000 0.00020 0.00024 2.12943 A19 1.76789 0.00273 0.00000 -0.06834 -0.06834 1.69955 A20 2.31352 0.00612 0.00000 0.01760 0.01760 2.33111 A21 1.93224 0.00267 0.00000 0.00396 0.00399 1.93623 A22 2.17472 -0.00219 0.00000 -0.00841 -0.00847 2.16625 A23 2.13941 0.00219 0.00000 0.00332 0.00327 2.14268 A24 1.95592 -0.00107 0.00000 0.01614 0.01607 1.97200 A25 0.70438 0.00054 0.00000 -0.01758 -0.01754 0.68684 A26 1.96859 -0.00002 0.00000 0.00497 0.00507 1.97367 A27 2.15489 0.00000 0.00000 -0.00037 -0.00049 2.15440 A28 2.16020 -0.00031 0.00000 -0.00191 -0.00203 2.15817 A29 1.96807 0.00031 0.00000 0.00244 0.00231 1.97038 D1 -0.01355 -0.00006 0.00000 0.00274 0.00273 -0.01082 D2 3.12365 -0.00005 0.00000 0.01010 0.01006 3.13371 D3 3.13719 -0.00001 0.00000 -0.00162 -0.00159 3.13560 D4 -0.00880 0.00000 0.00000 0.00574 0.00573 -0.00306 D5 -0.02064 0.00007 0.00000 -0.01380 -0.01375 -0.03440 D6 3.13024 0.00008 0.00000 -0.01840 -0.01835 3.11189 D7 3.11222 0.00002 0.00000 -0.00964 -0.00963 3.10259 D8 -0.02008 0.00003 0.00000 -0.01425 -0.01423 -0.03431 D9 0.05536 -0.00004 0.00000 0.03086 0.03081 0.08617 D10 -3.06572 -0.00050 0.00000 0.03125 0.03120 -3.03452 D11 -3.08205 -0.00005 0.00000 0.02386 0.02384 -3.05821 D12 0.08005 -0.00050 0.00000 0.02425 0.02423 0.10428 D13 -0.06300 0.00014 0.00000 -0.05237 -0.05241 -0.11541 D14 3.09702 -0.00031 0.00000 -0.04930 -0.04930 3.04771 D15 3.05747 0.00059 0.00000 -0.05262 -0.05267 3.00480 D16 -0.06570 0.00014 0.00000 -0.04955 -0.04956 -0.11526 D17 -3.13654 -0.00002 0.00000 0.00476 0.00476 -3.13179 D18 0.01183 -0.00046 0.00000 -0.02669 -0.02670 -0.01487 D19 0.02677 -0.00049 0.00000 0.00512 0.00512 0.03190 D20 -3.10804 -0.00093 0.00000 -0.02634 -0.02633 -3.13437 D21 0.03304 -0.00012 0.00000 0.04426 0.04425 0.07729 D22 -3.11622 -0.00013 0.00000 0.04058 0.04060 -3.07562 D23 -3.12676 0.00042 0.00000 0.04139 0.04137 -3.08539 D24 0.00715 0.00040 0.00000 0.03771 0.03773 0.04488 D25 0.70103 0.00204 0.00000 -0.01519 -0.01517 0.68586 D26 3.11801 0.00106 0.00000 0.00859 0.00855 3.12657 D27 -0.05846 0.00026 0.00000 0.00410 0.00410 -0.05436 D28 -2.42144 0.00154 0.00000 -0.01213 -0.01210 -2.43354 D29 -0.00445 0.00056 0.00000 0.01165 0.01163 0.00717 D30 3.10226 -0.00025 0.00000 0.00715 0.00717 3.10943 D31 0.00953 0.00002 0.00000 -0.01103 -0.01097 -0.00145 D32 3.14139 0.00001 0.00000 -0.00621 -0.00616 3.13523 D33 -3.12399 0.00003 0.00000 -0.00717 -0.00715 -3.13114 D34 0.00787 0.00003 0.00000 -0.00235 -0.00233 0.00553 D35 1.67240 -0.00030 0.00000 0.12066 0.12066 1.79306 D36 1.20890 -0.00041 0.00000 0.21424 0.21430 1.42320 D37 -1.30323 0.00117 0.00000 0.20367 0.20351 -1.09972 D38 -3.04333 -0.00011 0.00000 0.21777 0.21786 -2.82547 Item Value Threshold Converged? Maximum Force 0.006123 0.000450 NO RMS Force 0.001238 0.000300 NO Maximum Displacement 0.519667 0.001800 NO RMS Displacement 0.118395 0.001200 NO Predicted change in Energy=-4.863718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.906538 1.644499 0.531095 2 6 0 -1.778796 1.216906 1.132352 3 6 0 -0.583376 2.067886 1.249035 4 6 0 -0.704115 3.470170 0.773274 5 6 0 -1.954328 3.845074 0.091794 6 6 0 -2.989682 2.990449 -0.022468 7 1 0 -3.787672 1.011544 0.441044 8 1 0 -1.704614 0.215770 1.557223 9 1 0 -2.003861 4.857817 -0.307952 10 1 0 -3.916210 3.269825 -0.521319 11 8 0 2.881864 3.144790 0.467117 12 16 0 2.866500 3.209765 -0.947936 13 8 0 3.490077 4.057413 -1.890398 14 6 0 0.283853 4.368865 0.925367 15 1 0 0.232079 5.388981 0.579585 16 1 0 1.209477 4.142411 1.446951 17 6 0 0.563750 1.567385 1.745058 18 1 0 1.472551 2.153404 1.861190 19 1 0 0.673070 0.550204 2.089523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.468152 1.472010 0.000000 4 C 2.870956 2.522117 1.485708 0.000000 5 C 2.437667 2.832109 2.525296 1.472414 0.000000 6 C 1.457712 2.438300 2.873700 2.467216 1.347366 7 H 1.088641 2.134400 3.469326 3.957720 3.392936 8 H 2.130452 1.090088 2.186890 3.493808 3.921949 9 H 3.441546 3.921908 3.496527 2.187225 1.089907 10 H 2.183735 3.393765 3.960631 3.468957 2.134431 11 O 5.980013 5.087340 3.712008 3.613703 4.901022 12 S 6.161619 5.466065 4.246435 3.972363 4.972428 13 O 7.252755 6.705708 5.514279 5.003123 5.797906 14 C 4.213812 3.772560 2.480191 1.344196 2.445129 15 H 4.886145 4.664266 3.484652 2.143784 2.720655 16 H 4.901014 4.193725 2.749027 2.137191 3.454638 17 C 3.677302 2.446583 1.346268 2.484439 3.776489 18 H 4.604841 3.461141 2.146831 2.766823 4.211415 19 H 4.054599 2.715202 2.142063 3.486453 4.663724 6 7 8 9 10 6 C 0.000000 7 H 2.183505 0.000000 8 H 3.441753 2.493641 0.000000 9 H 2.130823 4.305438 5.011689 0.000000 10 H 1.088742 2.458149 4.305664 2.494859 0.000000 11 O 5.893943 7.002437 5.550068 5.235026 6.870694 12 S 5.932913 7.144190 6.011231 5.181320 6.796379 13 O 6.827506 8.226698 7.323190 5.773052 7.572830 14 C 3.676200 5.299385 4.647734 2.644576 4.576168 15 H 4.061424 5.944707 5.609694 2.463592 4.786555 16 H 4.595557 5.982113 4.891073 3.730554 5.559511 17 C 4.216176 4.576493 2.647191 4.651282 5.301397 18 H 4.915316 5.566921 3.733791 4.909630 5.996790 19 H 4.881706 4.777923 2.459384 5.609758 5.939220 11 12 13 14 15 11 O 0.000000 12 S 1.416627 0.000000 13 O 2.600131 1.412653 0.000000 14 C 2.908266 3.394532 4.278482 0.000000 15 H 3.474248 3.744660 4.299819 1.078371 0.000000 16 H 2.179954 3.057947 4.043051 1.086329 1.805981 17 C 3.081394 3.905417 5.289628 2.932324 4.009106 18 H 2.216404 3.309105 4.665841 2.682729 3.694623 19 H 3.773970 4.594622 6.006314 4.011100 5.088040 16 17 18 19 16 H 0.000000 17 C 2.671440 0.000000 18 H 2.048646 1.087578 0.000000 19 H 3.688439 1.079474 1.805978 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 -3.396198 -0.060786 -0.805265 2 6 0 -2.589364 -1.101587 -0.519086 3 6 0 -1.313640 -0.929411 0.194845 4 6 0 -0.997360 0.434330 0.692342 5 6 0 -1.909259 1.522317 0.301540 6 6 0 -3.036055 1.292514 -0.400542 7 1 0 -4.336679 -0.189667 -1.338205 8 1 0 -2.849148 -2.119802 -0.808985 9 1 0 -1.630503 2.526664 0.620098 10 1 0 -3.713177 2.096438 -0.684394 11 8 0 2.382377 -0.833892 0.525498 12 16 0 2.758836 0.027300 -0.534436 13 8 0 3.778742 0.992407 -0.689196 14 6 0 0.084371 0.691449 1.447731 15 1 0 0.348243 1.671290 1.812651 16 1 0 0.766025 -0.085440 1.782249 17 6 0 -0.476325 -1.971348 0.355185 18 1 0 0.473057 -1.901805 0.881173 19 1 0 -0.685156 -2.967473 -0.004521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9171665 0.4619160 0.4208296 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 319.3712187350 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.001726 0.001891 0.007394 Ang= -0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138448758059E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9996 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 0.000402118 -0.000615420 0.000538780 2 6 -0.000939844 -0.000401842 -0.000351275 3 6 0.003480552 -0.002154037 0.001434004 4 6 0.002106219 0.001536885 -0.001907290 5 6 -0.000826282 -0.000107396 -0.000008072 6 6 0.000303649 0.000592858 -0.000081812 7 1 0.000065484 0.000056995 -0.000000720 8 1 0.000060745 0.000035796 -0.000113810 9 1 -0.000002106 -0.000091950 0.000032113 10 1 0.000027509 -0.000020258 0.000052441 11 8 0.001213045 -0.001323742 -0.004540780 12 16 0.004286895 0.003126019 0.001857626 13 8 -0.002275065 -0.002609381 0.000976661 14 6 -0.002736940 0.000587875 0.002392599 15 1 -0.000520866 -0.000343142 -0.000017459 16 1 -0.000041005 0.000740445 0.000036784 17 6 -0.004053611 0.001238023 0.001262955 18 1 -0.000324344 -0.000635281 -0.001085335 19 1 -0.000226155 0.000387551 -0.000477409 ------------------------------------------------------------------- Cartesian Forces: Max 0.004540780 RMS 0.001550254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004401678 RMS 0.001216462 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21346 0.00145 0.00533 0.00851 0.01059 Eigenvalues --- 0.01555 0.01727 0.01893 0.02040 0.02281 Eigenvalues --- 0.02334 0.02785 0.03001 0.03093 0.04244 Eigenvalues --- 0.04586 0.06143 0.07219 0.08422 0.10164 Eigenvalues --- 0.10385 0.10687 0.10943 0.11150 0.11215 Eigenvalues --- 0.13693 0.14836 0.15060 0.15131 0.16460 Eigenvalues --- 0.17194 0.22074 0.26063 0.26258 0.26439 Eigenvalues --- 0.26652 0.27463 0.27627 0.27868 0.28067 Eigenvalues --- 0.36622 0.39904 0.40442 0.43426 0.45904 Eigenvalues --- 0.51249 0.63947 0.65788 0.69683 0.73483 Eigenvalues --- 2.49543 Eigenvectors required to have negative eigenvalues: D35 R14 A11 A20 A12 1 -0.57026 0.46102 0.26355 0.26266 -0.18666 A21 A23 R13 A22 R7 1 0.17998 0.16769 -0.16671 -0.16545 -0.16226 RFO step: Lambda0=3.023383557D-04 Lambda=-4.72874911D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06945259 RMS(Int)= 0.00292639 Iteration 2 RMS(Cart)= 0.00325683 RMS(Int)= 0.00003432 Iteration 3 RMS(Cart)= 0.00001569 RMS(Int)= 0.00003251 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54668 -0.00091 0.00000 -0.00057 -0.00056 2.54612 R2 2.75468 0.00012 0.00000 -0.00052 -0.00050 2.75418 R3 2.05723 -0.00009 0.00000 -0.00018 -0.00018 2.05705 R4 2.78169 0.00064 0.00000 0.00112 0.00111 2.78280 R5 2.05997 -0.00007 0.00000 -0.00009 -0.00009 2.05987 R6 2.80758 0.00211 0.00000 0.00119 0.00117 2.80875 R7 2.54408 -0.00440 0.00000 -0.00230 -0.00230 2.54178 R8 2.78246 0.00063 0.00000 -0.00090 -0.00091 2.78155 R9 2.54016 0.00014 0.00000 0.00177 0.00177 2.54193 R10 2.54615 -0.00039 0.00000 0.00007 0.00008 2.54623 R11 2.05963 -0.00010 0.00000 -0.00022 -0.00022 2.05941 R12 2.05742 -0.00005 0.00000 0.00002 0.00002 2.05744 R13 2.67704 -0.00283 0.00000 -0.00119 -0.00119 2.67585 R14 5.49583 0.00349 0.00000 0.10218 0.10218 5.59800 R15 2.66953 -0.00322 0.00000 -0.00171 -0.00171 2.66781 R16 2.03783 -0.00029 0.00000 -0.00012 -0.00012 2.03770 R17 2.05287 -0.00017 0.00000 -0.00190 -0.00190 2.05096 R18 2.05522 -0.00073 0.00000 -0.00102 -0.00102 2.05420 R19 2.03991 -0.00054 0.00000 -0.00082 -0.00082 2.03909 A1 2.10612 -0.00007 0.00000 -0.00108 -0.00111 2.10501 A2 2.12910 0.00004 0.00000 0.00054 0.00055 2.12965 A3 2.04796 0.00002 0.00000 0.00055 0.00057 2.04853 A4 2.13120 0.00027 0.00000 0.00010 0.00004 2.13124 A5 2.12027 -0.00010 0.00000 0.00008 0.00010 2.12037 A6 2.03172 -0.00017 0.00000 -0.00019 -0.00016 2.03155 A7 2.04234 0.00014 0.00000 -0.00051 -0.00060 2.04175 A8 2.10164 -0.00171 0.00000 -0.00547 -0.00544 2.09620 A9 2.13901 0.00158 0.00000 0.00588 0.00592 2.14493 A10 2.04602 -0.00125 0.00000 -0.00260 -0.00276 2.04326 A11 2.13539 0.00343 0.00000 -0.00203 -0.00208 2.13331 A12 2.10158 -0.00217 0.00000 0.00507 0.00503 2.10661 A13 2.12965 0.00065 0.00000 0.00087 0.00081 2.13046 A14 2.03190 -0.00032 0.00000 -0.00039 -0.00036 2.03154 A15 2.12159 -0.00034 0.00000 -0.00053 -0.00050 2.12108 A16 2.10555 0.00027 0.00000 0.00028 0.00025 2.10580 A17 2.04819 -0.00016 0.00000 -0.00004 -0.00002 2.04817 A18 2.12943 -0.00012 0.00000 -0.00024 -0.00022 2.12921 A19 1.69955 0.00273 0.00000 -0.05283 -0.05283 1.64672 A20 2.33111 0.00424 0.00000 -0.00001 -0.00001 2.33111 A21 1.93623 0.00218 0.00000 -0.01290 -0.01297 1.92325 A22 2.16625 -0.00159 0.00000 0.00179 0.00174 2.16800 A23 2.14268 0.00174 0.00000 -0.00111 -0.00104 2.14164 A24 1.97200 -0.00099 0.00000 -0.00006 -0.00009 1.97190 A25 0.68684 0.00037 0.00000 0.01877 0.01882 0.70566 A26 1.97367 -0.00017 0.00000 -0.00064 -0.00066 1.97300 A27 2.15440 0.00012 0.00000 0.00059 0.00059 2.15499 A28 2.15817 -0.00031 0.00000 -0.00471 -0.00471 2.15347 A29 1.97038 0.00021 0.00000 0.00414 0.00414 1.97452 D1 -0.01082 -0.00006 0.00000 0.00139 0.00139 -0.00943 D2 3.13371 -0.00010 0.00000 0.00625 0.00626 3.13997 D3 3.13560 0.00001 0.00000 -0.00131 -0.00132 3.13427 D4 -0.00306 -0.00003 0.00000 0.00355 0.00355 0.00049 D5 -0.03440 0.00003 0.00000 -0.00854 -0.00855 -0.04295 D6 3.11189 0.00009 0.00000 -0.00944 -0.00945 3.10244 D7 3.10259 -0.00003 0.00000 -0.00595 -0.00596 3.09663 D8 -0.03431 0.00002 0.00000 -0.00686 -0.00686 -0.04117 D9 0.08617 -0.00007 0.00000 0.01887 0.01890 0.10507 D10 -3.03452 -0.00036 0.00000 0.02415 0.02416 -3.01036 D11 -3.05821 -0.00002 0.00000 0.01424 0.01425 -3.04396 D12 0.10428 -0.00032 0.00000 0.01952 0.01952 0.12380 D13 -0.11541 0.00028 0.00000 -0.03126 -0.03126 -0.14667 D14 3.04771 -0.00034 0.00000 -0.05483 -0.05477 2.99295 D15 3.00480 0.00054 0.00000 -0.03681 -0.03683 2.96797 D16 -0.11526 -0.00008 0.00000 -0.06039 -0.06034 -0.17560 D17 -3.13179 -0.00077 0.00000 -0.00146 -0.00146 -3.13325 D18 -0.01487 0.00037 0.00000 -0.00037 -0.00038 -0.01525 D19 0.03190 -0.00106 0.00000 0.00421 0.00422 0.03611 D20 -3.13437 0.00008 0.00000 0.00530 0.00530 -3.12907 D21 0.07729 -0.00027 0.00000 0.02593 0.02593 0.10322 D22 -3.07562 -0.00028 0.00000 0.02181 0.02180 -3.05382 D23 -3.08539 0.00041 0.00000 0.04894 0.04897 -3.03642 D24 0.04488 0.00040 0.00000 0.04481 0.04483 0.08972 D25 0.68586 0.00165 0.00000 0.01770 0.01768 0.70354 D26 3.12657 0.00088 0.00000 0.00068 0.00071 3.12727 D27 -0.05436 0.00027 0.00000 0.00198 0.00202 -0.05234 D28 -2.43354 0.00099 0.00000 -0.00652 -0.00657 -2.44011 D29 0.00717 0.00023 0.00000 -0.02353 -0.02354 -0.01637 D30 3.10943 -0.00038 0.00000 -0.02224 -0.02223 3.08720 D31 -0.00145 0.00008 0.00000 -0.00595 -0.00595 -0.00740 D32 3.13523 0.00003 0.00000 -0.00499 -0.00501 3.13022 D33 -3.13114 0.00009 0.00000 -0.00161 -0.00161 -3.13275 D34 0.00553 0.00003 0.00000 -0.00066 -0.00066 0.00487 D35 1.79306 -0.00040 0.00000 0.12226 0.12226 1.91532 D36 1.42320 -0.00050 0.00000 0.10669 0.10676 1.52996 D37 -1.09972 0.00061 0.00000 0.12016 0.12016 -0.97956 D38 -2.82547 -0.00037 0.00000 0.11664 0.11658 -2.70889 Item Value Threshold Converged? Maximum Force 0.004402 0.000450 NO RMS Force 0.001216 0.000300 NO Maximum Displacement 0.286897 0.001800 NO RMS Displacement 0.068426 0.001200 NO Predicted change in Energy=-1.052080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.937987 1.653648 0.585444 2 6 0 -1.804936 1.226535 1.176305 3 6 0 -0.592684 2.060215 1.239260 4 6 0 -0.707736 3.456279 0.742331 5 6 0 -1.959147 3.823375 0.059837 6 6 0 -3.008604 2.981325 -0.011585 7 1 0 -3.831160 1.033559 0.533874 8 1 0 -1.736718 0.237095 1.628564 9 1 0 -1.999273 4.822120 -0.374381 10 1 0 -3.937438 3.257946 -0.507699 11 8 0 2.913318 3.085216 0.448740 12 16 0 2.905323 3.316695 -0.948185 13 8 0 3.641896 4.171091 -1.797004 14 6 0 0.277241 4.358242 0.902542 15 1 0 0.233140 5.374333 0.544272 16 1 0 1.192160 4.137686 1.443098 17 6 0 0.559116 1.542088 1.701930 18 1 0 1.483302 2.109152 1.779153 19 1 0 0.654217 0.526556 2.054039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347348 0.000000 3 C 2.468445 1.472597 0.000000 4 C 2.871953 2.522685 1.486327 0.000000 5 C 2.437643 2.830876 2.523290 1.471934 0.000000 6 C 1.457448 2.437045 2.872234 2.467381 1.347408 7 H 1.088544 2.134372 3.469773 3.958384 3.392965 8 H 2.130204 1.090039 2.187268 3.493903 3.920687 9 H 3.441172 3.920539 3.494345 2.186467 1.089793 10 H 2.183492 3.392649 3.959016 3.468846 2.134348 11 O 6.025433 5.123082 3.737325 3.651837 4.943384 12 S 6.265940 5.573936 4.312738 3.991431 4.993586 13 O 7.436964 6.868694 5.621954 5.087089 5.911045 14 C 4.213439 3.770676 2.480136 1.345133 2.449013 15 H 4.888889 4.664487 3.485451 2.145555 2.728786 16 H 4.895317 4.186712 2.746471 2.136584 3.455856 17 C 3.672698 2.442252 1.345051 2.487945 3.773909 18 H 4.602198 3.457593 2.145599 2.773156 4.212489 19 H 4.041168 2.703298 2.137928 3.486943 4.655699 6 7 8 9 10 6 C 0.000000 7 H 2.183556 0.000000 8 H 3.440724 2.493871 0.000000 9 H 2.130469 4.305105 5.010308 0.000000 10 H 1.088752 2.458468 4.304920 2.494173 0.000000 11 O 5.940695 7.050144 5.579123 5.275217 6.919355 12 S 5.997018 7.265632 6.137761 5.162423 6.857175 13 O 6.988020 8.433485 7.492686 5.854100 7.742251 14 C 3.678085 5.297961 4.644028 2.651081 4.578531 15 H 4.067477 5.946508 5.607784 2.476395 4.793689 16 H 4.593440 5.974616 4.881325 3.735897 5.558087 17 C 4.211433 4.571376 2.641825 4.649197 5.295812 18 H 4.913721 5.563374 3.727708 4.911846 5.994485 19 H 4.869184 4.763041 2.445687 5.602688 5.925056 11 12 13 14 15 11 O 0.000000 12 S 1.415996 0.000000 13 O 2.598714 1.411746 0.000000 14 C 2.962336 3.378879 4.317809 0.000000 15 H 3.525980 3.688070 4.306853 1.078305 0.000000 16 H 2.249183 3.054044 4.062091 1.085322 1.804689 17 C 3.081234 3.959423 5.353292 2.940952 4.016533 18 H 2.183494 3.304342 4.658328 2.698414 3.707997 19 H 3.771905 4.676078 6.086001 4.018691 5.094865 16 17 18 19 16 H 0.000000 17 C 2.684189 0.000000 18 H 2.076691 1.087035 0.000000 19 H 3.701742 1.079042 1.807639 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 -3.463586 -0.065464 -0.739924 2 6 0 -2.654007 -1.103823 -0.454021 3 6 0 -1.343903 -0.919982 0.192796 4 6 0 -1.002781 0.453566 0.646857 5 6 0 -1.912935 1.537786 0.243525 6 6 0 -3.070100 1.296903 -0.403354 7 1 0 -4.428825 -0.202455 -1.224150 8 1 0 -2.934558 -2.128506 -0.697949 9 1 0 -1.608665 2.549906 0.509383 10 1 0 -3.747441 2.098966 -0.691944 11 8 0 2.384528 -0.896648 0.449427 12 16 0 2.796894 0.059485 -0.510161 13 8 0 3.905352 0.928780 -0.603293 14 6 0 0.084267 0.712334 1.395689 15 1 0 0.368809 1.696646 1.731707 16 1 0 0.749672 -0.067273 1.752581 17 6 0 -0.503821 -1.962273 0.323386 18 1 0 0.471659 -1.890297 0.797626 19 1 0 -0.738804 -2.960092 -0.013469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9867569 0.4504888 0.4077918 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 318.6183153036 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001765 0.000474 0.003082 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139159717555E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9996 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 0.000245430 -0.000699714 0.000421089 2 6 -0.000897382 -0.000372167 -0.000455690 3 6 0.001949703 -0.002042262 0.000221004 4 6 0.002747885 0.001885802 0.000303271 5 6 -0.000503950 0.000292241 -0.000644548 6 6 0.000343848 0.000774705 -0.000185506 7 1 0.000033235 0.000054800 0.000014894 8 1 0.000004759 0.000027685 0.000032275 9 1 0.000003878 -0.000028610 0.000014061 10 1 -0.000001567 0.000011994 0.000049629 11 8 0.000626518 -0.000502219 -0.003925828 12 16 0.004395206 0.001827276 0.002307648 13 8 -0.002220500 -0.001823440 0.000088793 14 6 -0.003158067 -0.000355383 0.001465983 15 1 -0.000865095 -0.000437603 0.000121465 16 1 0.000172038 0.000361701 -0.000218992 17 6 -0.003225378 0.001613895 0.001534341 18 1 0.000081305 -0.000665140 -0.000996139 19 1 0.000268135 0.000076440 -0.000147748 ------------------------------------------------------------------- Cartesian Forces: Max 0.004395206 RMS 0.001358747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004501050 RMS 0.001116622 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20951 0.00106 0.00527 0.00862 0.01060 Eigenvalues --- 0.01525 0.01760 0.01878 0.02046 0.02283 Eigenvalues --- 0.02334 0.02786 0.03002 0.03094 0.04246 Eigenvalues --- 0.04554 0.06169 0.07212 0.08433 0.10175 Eigenvalues --- 0.10385 0.10686 0.10943 0.11150 0.11215 Eigenvalues --- 0.13702 0.14834 0.15032 0.15127 0.16443 Eigenvalues --- 0.17171 0.22079 0.26066 0.26255 0.26438 Eigenvalues --- 0.26653 0.27461 0.27627 0.27867 0.28067 Eigenvalues --- 0.36586 0.39897 0.40439 0.43407 0.45900 Eigenvalues --- 0.51240 0.63937 0.65786 0.69676 0.73479 Eigenvalues --- 2.50287 Eigenvectors required to have negative eigenvalues: D35 R14 A11 A20 A12 1 -0.52835 0.50782 0.26264 0.26220 -0.18525 A21 A23 R13 A22 R7 1 0.17613 0.16734 -0.16699 -0.16482 -0.16247 RFO step: Lambda0=2.775651488D-04 Lambda=-2.62156884D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01764447 RMS(Int)= 0.00037818 Iteration 2 RMS(Cart)= 0.00072304 RMS(Int)= 0.00002035 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00002033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54612 -0.00051 0.00000 0.00043 0.00043 2.54655 R2 2.75418 0.00043 0.00000 0.00047 0.00047 2.75465 R3 2.05705 -0.00006 0.00000 0.00007 0.00007 2.05712 R4 2.78280 0.00076 0.00000 -0.00055 -0.00056 2.78225 R5 2.05987 -0.00001 0.00000 0.00000 0.00000 2.05987 R6 2.80875 0.00154 0.00000 -0.00203 -0.00203 2.80672 R7 2.54178 -0.00272 0.00000 0.00126 0.00126 2.54304 R8 2.78155 0.00066 0.00000 0.00106 0.00106 2.78261 R9 2.54193 -0.00141 0.00000 -0.00033 -0.00033 2.54160 R10 2.54623 -0.00042 0.00000 0.00009 0.00009 2.54633 R11 2.05941 -0.00003 0.00000 -0.00024 -0.00024 2.05917 R12 2.05744 -0.00002 0.00000 0.00004 0.00004 2.05748 R13 2.67585 -0.00238 0.00000 0.00041 0.00041 2.67625 R14 5.59800 0.00294 0.00000 0.01320 0.01320 5.61120 R15 2.66781 -0.00232 0.00000 0.00035 0.00035 2.66816 R16 2.03770 -0.00042 0.00000 0.00009 0.00009 2.03780 R17 2.05096 -0.00004 0.00000 -0.00062 -0.00062 2.05034 R18 2.05420 -0.00035 0.00000 0.00001 0.00001 2.05421 R19 2.03909 -0.00010 0.00000 0.00046 0.00046 2.03955 A1 2.10501 -0.00002 0.00000 0.00040 0.00039 2.10540 A2 2.12965 0.00003 0.00000 -0.00016 -0.00015 2.12949 A3 2.04853 -0.00001 0.00000 -0.00024 -0.00024 2.04829 A4 2.13124 0.00015 0.00000 -0.00080 -0.00082 2.13042 A5 2.12037 -0.00006 0.00000 0.00073 0.00074 2.12111 A6 2.03155 -0.00009 0.00000 0.00007 0.00008 2.03163 A7 2.04175 -0.00001 0.00000 -0.00058 -0.00059 2.04115 A8 2.09620 -0.00057 0.00000 0.00430 0.00430 2.10049 A9 2.14493 0.00059 0.00000 -0.00384 -0.00383 2.14109 A10 2.04326 -0.00072 0.00000 0.00104 0.00099 2.04426 A11 2.13331 0.00367 0.00000 0.00468 0.00465 2.13796 A12 2.10661 -0.00295 0.00000 -0.00569 -0.00572 2.10089 A13 2.13046 0.00041 0.00000 -0.00189 -0.00190 2.12856 A14 2.03154 -0.00021 0.00000 0.00121 0.00121 2.03275 A15 2.12108 -0.00020 0.00000 0.00066 0.00067 2.12175 A16 2.10580 0.00020 0.00000 0.00004 0.00003 2.10583 A17 2.04817 -0.00010 0.00000 -0.00016 -0.00015 2.04801 A18 2.12921 -0.00010 0.00000 0.00012 0.00012 2.12933 A19 1.64672 0.00276 0.00000 -0.02009 -0.02009 1.62663 A20 2.33111 0.00450 0.00000 0.00387 0.00387 2.33498 A21 1.92325 0.00246 0.00000 -0.00782 -0.00788 1.91537 A22 2.16800 -0.00188 0.00000 -0.00817 -0.00819 2.15981 A23 2.14164 0.00180 0.00000 0.00265 0.00270 2.14433 A24 1.97190 -0.00091 0.00000 0.00629 0.00625 1.97816 A25 0.70566 0.00004 0.00000 0.01546 0.01548 0.72114 A26 1.97300 0.00006 0.00000 0.00544 0.00540 1.97841 A27 2.15499 0.00013 0.00000 0.00086 0.00086 2.15585 A28 2.15347 0.00019 0.00000 0.00103 0.00103 2.15449 A29 1.97452 -0.00030 0.00000 -0.00200 -0.00201 1.97251 D1 -0.00943 -0.00005 0.00000 -0.00089 -0.00089 -0.01032 D2 3.13997 -0.00015 0.00000 -0.00088 -0.00087 3.13910 D3 3.13427 0.00003 0.00000 -0.00095 -0.00095 3.13332 D4 0.00049 -0.00007 0.00000 -0.00094 -0.00094 -0.00045 D5 -0.04295 0.00002 0.00000 -0.00418 -0.00418 -0.04713 D6 3.10244 0.00007 0.00000 -0.00441 -0.00441 3.09803 D7 3.09663 -0.00006 0.00000 -0.00412 -0.00412 3.09251 D8 -0.04117 -0.00002 0.00000 -0.00435 -0.00435 -0.04552 D9 0.10507 0.00000 0.00000 0.01050 0.01050 0.11557 D10 -3.01036 -0.00035 0.00000 0.01558 0.01560 -2.99476 D11 -3.04396 0.00009 0.00000 0.01049 0.01049 -3.03347 D12 0.12380 -0.00025 0.00000 0.01557 0.01558 0.13938 D13 -0.14667 0.00013 0.00000 -0.01500 -0.01501 -0.16168 D14 2.99295 -0.00017 0.00000 0.00026 0.00030 2.99325 D15 2.96797 0.00047 0.00000 -0.02009 -0.02010 2.94787 D16 -0.17560 0.00016 0.00000 -0.00483 -0.00479 -0.18039 D17 -3.13325 -0.00079 0.00000 0.00010 0.00010 -3.13315 D18 -0.01525 0.00033 0.00000 -0.00603 -0.00603 -0.02128 D19 0.03611 -0.00115 0.00000 0.00543 0.00544 0.04155 D20 -3.12907 -0.00003 0.00000 -0.00070 -0.00070 -3.12977 D21 0.10322 -0.00013 0.00000 0.01074 0.01074 0.11396 D22 -3.05382 -0.00013 0.00000 0.00952 0.00951 -3.04432 D23 -3.03642 0.00017 0.00000 -0.00429 -0.00425 -3.04067 D24 0.08972 0.00016 0.00000 -0.00551 -0.00548 0.08424 D25 0.70354 0.00146 0.00000 0.00473 0.00469 0.70822 D26 3.12727 0.00088 0.00000 -0.00623 -0.00619 3.12108 D27 -0.05234 0.00034 0.00000 -0.00913 -0.00912 -0.06146 D28 -2.44011 0.00115 0.00000 0.02054 0.02049 -2.41961 D29 -0.01637 0.00056 0.00000 0.00958 0.00961 -0.00676 D30 3.08720 0.00003 0.00000 0.00668 0.00669 3.09389 D31 -0.00740 0.00003 0.00000 -0.00102 -0.00101 -0.00841 D32 3.13022 -0.00002 0.00000 -0.00078 -0.00078 3.12945 D33 -3.13275 0.00004 0.00000 0.00026 0.00027 -3.13248 D34 0.00487 -0.00001 0.00000 0.00050 0.00051 0.00538 D35 1.91532 -0.00046 0.00000 0.07437 0.07437 1.98970 D36 1.52996 -0.00058 0.00000 -0.00650 -0.00650 1.52346 D37 -0.97956 0.00057 0.00000 0.00871 0.00877 -0.97080 D38 -2.70889 -0.00056 0.00000 0.00354 0.00349 -2.70540 Item Value Threshold Converged? Maximum Force 0.004501 0.000450 NO RMS Force 0.001117 0.000300 NO Maximum Displacement 0.075338 0.001800 NO RMS Displacement 0.018055 0.001200 NO Predicted change in Energy= 6.822339D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.932173 1.654255 0.577873 2 6 0 -1.803855 1.226884 1.178048 3 6 0 -0.591779 2.059792 1.247372 4 6 0 -0.706857 3.457753 0.759069 5 6 0 -1.949858 3.824605 0.060066 6 6 0 -2.997539 2.981228 -0.021919 7 1 0 -3.825457 1.034772 0.520487 8 1 0 -1.739515 0.238515 1.633209 9 1 0 -1.985636 4.822782 -0.375521 10 1 0 -3.921041 3.255885 -0.528999 11 8 0 2.910303 3.083279 0.443265 12 16 0 2.865455 3.329261 -0.950700 13 8 0 3.625766 4.135685 -1.825433 14 6 0 0.274172 4.363208 0.922286 15 1 0 0.219595 5.377469 0.560145 16 1 0 1.187536 4.149790 1.467657 17 6 0 0.564090 1.541825 1.701940 18 1 0 1.486629 2.111175 1.782053 19 1 0 0.664195 0.524995 2.049635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347575 0.000000 3 C 2.467820 1.472301 0.000000 4 C 2.870099 2.521056 1.485253 0.000000 5 C 2.437927 2.831847 2.523617 1.472494 0.000000 6 C 1.457697 2.437730 2.871903 2.466625 1.347457 7 H 1.088581 2.134519 3.469251 3.956441 3.393086 8 H 2.130842 1.090039 2.187057 3.491990 3.921616 9 H 3.441578 3.921365 3.494386 2.187664 1.089667 10 H 2.183631 3.393131 3.958550 3.468551 2.134480 11 O 6.016208 5.119511 3.736133 3.650179 4.931285 12 S 6.225326 5.545630 4.289002 3.962479 4.945125 13 O 7.412148 6.852941 5.615972 5.090272 5.894019 14 C 4.211615 3.770961 2.482192 1.344957 2.445369 15 H 4.878143 4.658703 3.483904 2.140840 2.714404 16 H 4.898103 4.192335 2.753648 2.137694 3.454026 17 C 3.674238 2.445570 1.345717 2.484973 3.771839 18 H 4.602677 3.460358 2.146696 2.769684 4.208388 19 H 4.046625 2.709904 2.139322 3.485171 4.656081 6 7 8 9 10 6 C 0.000000 7 H 2.183654 0.000000 8 H 3.441591 2.494661 0.000000 9 H 2.130799 4.305438 5.011096 0.000000 10 H 1.088771 2.458435 4.305662 2.494898 0.000000 11 O 5.927006 7.040796 5.579378 5.259895 6.902344 12 S 5.946299 7.224776 6.118419 5.108280 6.799982 13 O 6.960862 8.404744 7.479062 5.836281 7.707729 14 C 3.674981 5.295932 4.644722 2.646175 4.575173 15 H 4.053482 5.934900 5.603430 2.458900 4.778307 16 H 4.593389 5.977505 4.888057 3.730850 5.557271 17 C 4.210555 4.573955 2.647629 4.645603 5.294478 18 H 4.911117 5.564931 3.733231 4.905564 5.991178 19 H 4.871624 4.770235 2.456278 5.601246 5.927184 11 12 13 14 15 11 O 0.000000 12 S 1.416212 0.000000 13 O 2.601237 1.411931 0.000000 14 C 2.969320 3.360338 4.339920 0.000000 15 H 3.537920 3.671293 4.339932 1.078355 0.000000 16 H 2.270407 3.055672 4.097512 1.084993 1.807673 17 C 3.076533 3.940521 5.342689 2.941448 4.016782 18 H 2.182701 3.294364 4.657091 2.698315 3.710405 19 H 3.764339 4.659557 6.068289 4.019318 5.095366 16 17 18 19 16 H 0.000000 17 C 2.691664 0.000000 18 H 2.084287 1.087040 0.000000 19 H 3.708332 1.079285 1.806645 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 -3.448773 -0.051721 -0.750717 2 6 0 -2.649001 -1.098039 -0.465160 3 6 0 -1.341856 -0.926634 0.190328 4 6 0 -1.000563 0.438862 0.664581 5 6 0 -1.895329 1.534663 0.256104 6 6 0 -3.047526 1.306119 -0.404087 7 1 0 -4.411738 -0.178740 -1.242218 8 1 0 -2.935436 -2.119508 -0.715639 9 1 0 -1.585100 2.542687 0.529998 10 1 0 -3.715077 2.114937 -0.696682 11 8 0 2.385675 -0.905769 0.442840 12 16 0 2.770085 0.079403 -0.499138 13 8 0 3.898771 0.917403 -0.630948 14 6 0 0.081816 0.691210 1.422000 15 1 0 0.358605 1.676425 1.761984 16 1 0 0.743693 -0.089645 1.781715 17 6 0 -0.498307 -1.968539 0.307862 18 1 0 0.474568 -1.902045 0.788223 19 1 0 -0.729206 -2.963171 -0.041782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9731730 0.4538733 0.4111937 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 318.7825577953 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004280 -0.000151 0.000319 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138701781109E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9996 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 0.000396276 -0.000711164 0.000503878 2 6 -0.000952287 -0.000372363 -0.000369180 3 6 0.003079206 -0.002302881 0.000585217 4 6 0.002644704 0.002190255 -0.001305609 5 6 -0.000939159 -0.000174993 -0.000069058 6 6 0.000348811 0.000710683 -0.000191273 7 1 0.000053361 0.000064469 0.000022177 8 1 -0.000003032 0.000034764 -0.000023201 9 1 0.000000180 -0.000056937 0.000021450 10 1 0.000009312 -0.000007314 0.000037611 11 8 0.000498999 -0.000146079 -0.004282016 12 16 0.004718417 0.001545468 0.002209516 13 8 -0.002481442 -0.001842152 0.000546656 14 6 -0.003179895 -0.000205121 0.001886739 15 1 -0.000256268 -0.000157308 0.000319294 16 1 0.000110222 0.000404099 -0.000311098 17 6 -0.004202863 0.001522170 0.001981101 18 1 0.000031869 -0.000619963 -0.001180340 19 1 0.000123589 0.000124366 -0.000381866 ------------------------------------------------------------------- Cartesian Forces: Max 0.004718417 RMS 0.001512209 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 0.004093161 RMS 0.001127231 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18256 -0.00018 0.00492 0.00859 0.01064 Eigenvalues --- 0.01317 0.01820 0.01862 0.02069 0.02284 Eigenvalues --- 0.02332 0.02789 0.03008 0.03109 0.04307 Eigenvalues --- 0.04399 0.06192 0.06814 0.08438 0.10136 Eigenvalues --- 0.10353 0.10665 0.10943 0.11149 0.11214 Eigenvalues --- 0.13413 0.14796 0.14864 0.15104 0.16441 Eigenvalues --- 0.17217 0.22069 0.26060 0.26256 0.26436 Eigenvalues --- 0.26654 0.27463 0.27627 0.27866 0.28067 Eigenvalues --- 0.36545 0.39901 0.40443 0.43394 0.45900 Eigenvalues --- 0.51248 0.63934 0.65816 0.69673 0.73475 Eigenvalues --- 2.50990 Eigenvectors required to have negative eigenvalues: R14 A11 A20 D35 A12 1 -0.63598 -0.27796 -0.26977 0.26786 0.20135 A22 A23 R13 R7 D38 1 0.19441 -0.18079 0.16591 0.15818 -0.15483 RFO step: Lambda0=3.036942543D-04 Lambda=-7.55229391D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.753 Iteration 1 RMS(Cart)= 0.10868658 RMS(Int)= 0.04215549 Iteration 2 RMS(Cart)= 0.03701551 RMS(Int)= 0.02005737 Iteration 3 RMS(Cart)= 0.03534153 RMS(Int)= 0.00273510 Iteration 4 RMS(Cart)= 0.00304482 RMS(Int)= 0.00092330 Iteration 5 RMS(Cart)= 0.00001891 RMS(Int)= 0.00092322 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54655 -0.00082 0.00000 0.00142 0.00155 2.54810 R2 2.75465 0.00027 0.00000 -0.00020 0.00011 2.75476 R3 2.05712 -0.00008 0.00000 0.00032 0.00032 2.05744 R4 2.78225 0.00071 0.00000 -0.00231 -0.00249 2.77976 R5 2.05987 -0.00004 0.00000 0.00033 0.00033 2.06021 R6 2.80672 0.00212 0.00000 -0.00347 -0.00378 2.80294 R7 2.54304 -0.00373 0.00000 0.00456 0.00456 2.54760 R8 2.78261 0.00072 0.00000 0.00057 0.00046 2.78307 R9 2.54160 -0.00066 0.00000 -0.00140 -0.00140 2.54020 R10 2.54633 -0.00044 0.00000 0.00011 0.00030 2.54662 R11 2.05917 -0.00006 0.00000 0.00022 0.00022 2.05939 R12 2.05748 -0.00003 0.00000 -0.00025 -0.00025 2.05723 R13 2.67625 -0.00284 0.00000 0.00097 0.00097 2.67722 R14 5.61120 0.00287 0.00000 -0.16764 -0.16764 5.44356 R15 2.66816 -0.00273 0.00000 0.00274 0.00274 2.67090 R16 2.03780 -0.00024 0.00000 -0.00057 -0.00057 2.03723 R17 2.05034 -0.00014 0.00000 0.00327 0.00327 2.05361 R18 2.05421 -0.00038 0.00000 -0.00003 -0.00003 2.05418 R19 2.03955 -0.00023 0.00000 0.00079 0.00079 2.04035 A1 2.10540 -0.00003 0.00000 0.00289 0.00254 2.10794 A2 2.12949 0.00003 0.00000 -0.00183 -0.00165 2.12784 A3 2.04829 0.00000 0.00000 -0.00106 -0.00088 2.04740 A4 2.13042 0.00025 0.00000 0.00201 0.00117 2.13159 A5 2.12111 -0.00012 0.00000 -0.00096 -0.00054 2.12057 A6 2.03163 -0.00012 0.00000 -0.00102 -0.00061 2.03103 A7 2.04115 0.00009 0.00000 0.00152 0.00015 2.04131 A8 2.10049 -0.00134 0.00000 0.00863 0.00923 2.10973 A9 2.14109 0.00127 0.00000 -0.00963 -0.00902 2.13208 A10 2.04426 -0.00115 0.00000 0.01009 0.00878 2.05304 A11 2.13796 0.00310 0.00000 0.00237 0.00293 2.14089 A12 2.10089 -0.00194 0.00000 -0.01271 -0.01215 2.08874 A13 2.12856 0.00063 0.00000 -0.00165 -0.00237 2.12620 A14 2.03275 -0.00031 0.00000 0.00080 0.00115 2.03390 A15 2.12175 -0.00032 0.00000 0.00096 0.00131 2.12306 A16 2.10583 0.00025 0.00000 -0.00046 -0.00074 2.10509 A17 2.04801 -0.00013 0.00000 0.00025 0.00039 2.04841 A18 2.12933 -0.00011 0.00000 0.00022 0.00036 2.12969 A19 1.62663 0.00282 0.00000 0.17684 0.17684 1.80347 A20 2.33498 0.00409 0.00000 0.00285 0.00285 2.33783 A21 1.91537 0.00234 0.00000 0.08802 0.08393 1.99930 A22 2.15981 -0.00124 0.00000 0.00145 -0.00083 2.15897 A23 2.14433 0.00152 0.00000 0.00215 0.00565 2.14998 A24 1.97816 -0.00125 0.00000 -0.00706 -0.00867 1.96949 A25 0.72114 -0.00001 0.00000 -0.13189 -0.12953 0.59162 A26 1.97841 -0.00029 0.00000 -0.00371 -0.00491 1.97350 A27 2.15585 0.00010 0.00000 -0.00338 -0.00344 2.15241 A28 2.15449 0.00004 0.00000 0.00177 0.00171 2.15621 A29 1.97251 -0.00010 0.00000 0.00112 0.00106 1.97357 D1 -0.01032 -0.00010 0.00000 0.01063 0.01068 0.00037 D2 3.13910 -0.00018 0.00000 0.00641 0.00651 -3.13758 D3 3.13332 0.00002 0.00000 0.00764 0.00762 3.14094 D4 -0.00045 -0.00007 0.00000 0.00342 0.00345 0.00300 D5 -0.04713 0.00002 0.00000 0.03384 0.03378 -0.01334 D6 3.09803 0.00009 0.00000 0.03031 0.03021 3.12824 D7 3.09251 -0.00009 0.00000 0.03669 0.03671 3.12922 D8 -0.04552 -0.00002 0.00000 0.03315 0.03314 -0.01238 D9 0.11557 0.00000 0.00000 -0.08195 -0.08178 0.03379 D10 -2.99476 -0.00043 0.00000 -0.09989 -0.09985 -3.09461 D11 -3.03347 0.00008 0.00000 -0.07793 -0.07781 -3.11128 D12 0.13938 -0.00035 0.00000 -0.09587 -0.09587 0.04351 D13 -0.16168 0.00027 0.00000 0.10746 0.10751 -0.05416 D14 2.99325 -0.00033 0.00000 0.12863 0.12878 3.12203 D15 2.94787 0.00065 0.00000 0.12621 0.12618 3.07405 D16 -0.18039 0.00006 0.00000 0.14738 0.14745 -0.03293 D17 -3.13315 -0.00088 0.00000 0.01003 0.01002 -3.12313 D18 -0.02128 0.00051 0.00000 -0.01160 -0.01161 -0.03289 D19 0.04155 -0.00131 0.00000 -0.00920 -0.00919 0.03236 D20 -3.12977 0.00008 0.00000 -0.03083 -0.03082 3.12259 D21 0.11396 -0.00029 0.00000 -0.06966 -0.06972 0.04424 D22 -3.04432 -0.00027 0.00000 -0.06214 -0.06224 -3.10655 D23 -3.04067 0.00033 0.00000 -0.09024 -0.09022 -3.13088 D24 0.08424 0.00036 0.00000 -0.08272 -0.08273 0.00151 D25 0.70822 0.00158 0.00000 -0.10752 -0.10912 0.59910 D26 3.12108 0.00106 0.00000 0.00561 0.00617 3.12725 D27 -0.06146 0.00051 0.00000 0.00197 0.00321 -0.05824 D28 -2.41961 0.00096 0.00000 -0.08585 -0.08759 -2.50720 D29 -0.00676 0.00044 0.00000 0.02727 0.02771 0.02095 D30 3.09389 -0.00011 0.00000 0.02364 0.02475 3.11864 D31 -0.00841 0.00010 0.00000 -0.00162 -0.00173 -0.01014 D32 3.12945 0.00003 0.00000 0.00209 0.00201 3.13146 D33 -3.13248 0.00008 0.00000 -0.00952 -0.00959 3.14112 D34 0.00538 0.00000 0.00000 -0.00582 -0.00585 -0.00046 D35 1.98970 -0.00047 0.00000 -0.56157 -0.56157 1.42813 D36 1.52346 -0.00031 0.00000 -0.02177 -0.01941 1.50405 D37 -0.97080 0.00035 0.00000 -0.12062 -0.12024 -1.09104 D38 -2.70540 -0.00056 0.00000 -0.08967 -0.09241 -2.79782 Item Value Threshold Converged? Maximum Force 0.004093 0.000450 NO RMS Force 0.001127 0.000300 NO Maximum Displacement 0.436614 0.001800 NO RMS Displacement 0.104394 0.001200 NO Predicted change in Energy=-4.200644D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.932753 1.644643 0.544459 2 6 0 -1.792510 1.201461 1.111568 3 6 0 -0.599680 2.052806 1.238716 4 6 0 -0.715252 3.449224 0.752205 5 6 0 -1.983910 3.849583 0.120404 6 6 0 -3.029230 3.004179 0.027341 7 1 0 -3.813432 1.011266 0.451620 8 1 0 -1.706163 0.185989 1.498772 9 1 0 -2.037463 4.869102 -0.260828 10 1 0 -3.971592 3.299642 -0.430685 11 8 0 2.916207 3.183213 0.498413 12 16 0 3.096502 3.184364 -0.906792 13 8 0 3.499827 4.163220 -1.843177 14 6 0 0.295637 4.331563 0.832784 15 1 0 0.234242 5.346011 0.473164 16 1 0 1.247645 4.103917 1.304831 17 6 0 0.544315 1.567358 1.761283 18 1 0 1.443296 2.164965 1.889033 19 1 0 0.648345 0.560652 2.137426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348398 0.000000 3 C 2.468161 1.470985 0.000000 4 C 2.866528 2.518346 1.483252 0.000000 5 C 2.437598 2.834005 2.528858 1.472736 0.000000 6 C 1.457757 2.440248 2.876674 2.465357 1.347614 7 H 1.088752 2.134439 3.468794 3.953823 3.393066 8 H 2.131410 1.090214 2.185621 3.491128 3.924151 9 H 3.441971 3.923653 3.499625 2.188727 1.089782 10 H 2.183830 3.395483 3.963747 3.467759 2.134717 11 O 6.048111 5.145417 3.766608 3.650023 4.959645 12 S 6.389741 5.648727 4.421017 4.165560 5.225728 13 O 7.309044 6.746211 5.545978 5.001269 5.833129 14 C 4.210127 3.773011 2.481755 1.344214 2.436416 15 H 4.871865 4.657529 3.482341 2.139440 2.698877 16 H 4.909371 4.207629 2.761167 2.141724 3.451159 17 C 3.684649 2.452909 1.348133 2.479147 3.780603 18 H 4.607431 3.464568 2.146914 2.756996 4.208530 19 H 4.066552 2.724114 2.142841 3.481678 4.670569 6 7 8 9 10 6 C 0.000000 7 H 2.183275 0.000000 8 H 3.443517 2.493631 0.000000 9 H 2.131802 4.306338 5.013731 0.000000 10 H 1.088638 2.457670 4.306949 2.496580 0.000000 11 O 5.966756 7.071604 5.599141 5.287486 6.951155 12 S 6.199166 7.369859 6.151632 5.441801 7.085049 13 O 6.889906 8.287622 7.354544 5.802040 7.652647 14 C 3.669527 5.296613 4.651508 2.632164 4.568420 15 H 4.041434 5.930780 5.607395 2.434508 4.763782 16 H 4.597071 5.992242 4.910474 3.718699 5.558715 17 C 4.223889 4.584149 2.653629 4.653603 5.310269 18 H 4.916672 5.570491 3.740019 4.904073 5.999133 19 H 4.893653 4.790872 2.468190 5.614973 5.953241 11 12 13 14 15 11 O 0.000000 12 S 1.416724 0.000000 13 O 2.604624 1.413382 0.000000 14 C 2.880607 3.490993 4.178031 0.000000 15 H 3.445470 3.843114 4.174743 1.078055 0.000000 16 H 2.069325 3.025744 3.871149 1.086724 1.805949 17 C 3.135554 4.030755 5.335324 2.926564 4.004200 18 H 2.267184 3.404248 4.706563 2.669630 3.685858 19 H 3.835021 4.705805 6.079033 4.005778 5.083395 16 17 18 19 16 H 0.000000 17 C 2.671546 0.000000 18 H 2.034480 1.087024 0.000000 19 H 3.688781 1.079705 1.807613 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 -3.459370 -0.097445 -0.784151 2 6 0 -2.623671 -1.119918 -0.511511 3 6 0 -1.349816 -0.921613 0.196843 4 6 0 -1.036593 0.457567 0.643819 5 6 0 -1.985977 1.524372 0.283888 6 6 0 -3.128184 1.264104 -0.382210 7 1 0 -4.401164 -0.248133 -1.309222 8 1 0 -2.857816 -2.142043 -0.809847 9 1 0 -1.721572 2.535702 0.591988 10 1 0 -3.836682 2.048826 -0.641777 11 8 0 2.395845 -0.781495 0.567953 12 16 0 2.925323 -0.063348 -0.532513 13 8 0 3.753787 1.075350 -0.653598 14 6 0 0.084216 0.764251 1.319572 15 1 0 0.334619 1.762292 1.641152 16 1 0 0.812689 0.020795 1.631932 17 6 0 -0.508207 -1.953201 0.408931 18 1 0 0.434291 -1.855194 0.941579 19 1 0 -0.720980 -2.968203 0.108496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9519294 0.4441119 0.4032885 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 318.3351876479 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 0.016587 0.001116 -0.005324 Ang= 2.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137258444534E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 0.9996 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 0.000983899 -0.000921837 0.000675810 2 6 -0.001282706 -0.000729056 -0.000484618 3 6 0.005680429 -0.002508797 0.002443077 4 6 0.002525715 0.003387219 -0.004130071 5 6 -0.001907956 -0.001350859 0.000710088 6 6 0.000386208 0.000650990 -0.000162619 7 1 0.000100154 0.000106404 0.000048279 8 1 -0.000148099 0.000228243 0.000063291 9 1 -0.000037253 -0.000126709 0.000087533 10 1 0.000087039 -0.000088713 -0.000006347 11 8 0.003193853 -0.002114086 -0.005151619 12 16 0.002205924 0.004702009 0.001474287 13 8 -0.001469364 -0.003998969 0.001975205 14 6 -0.003000673 0.001007788 0.003175565 15 1 -0.000008013 0.000108866 -0.000227744 16 1 -0.000705995 0.000689503 0.000492459 17 6 -0.006547687 0.001391250 0.001966765 18 1 -0.000167235 -0.000824921 -0.001557709 19 1 0.000111762 0.000391676 -0.001391632 ------------------------------------------------------------------- Cartesian Forces: Max 0.006547687 RMS 0.002129758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006329132 RMS 0.001386594 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 --- -0.14258 0.00025 0.00161 0.00816 0.01039 Eigenvalues --- 0.01066 0.01761 0.01885 0.02084 0.02291 Eigenvalues --- 0.02330 0.02785 0.03009 0.03082 0.03983 Eigenvalues --- 0.04315 0.05963 0.06281 0.08344 0.09956 Eigenvalues --- 0.10309 0.10621 0.10942 0.11147 0.11208 Eigenvalues --- 0.12498 0.14665 0.14856 0.15047 0.16506 Eigenvalues --- 0.17071 0.21903 0.26028 0.26260 0.26429 Eigenvalues --- 0.26648 0.27460 0.27626 0.27861 0.28067 Eigenvalues --- 0.36219 0.39903 0.40448 0.43382 0.45904 Eigenvalues --- 0.51209 0.63962 0.65812 0.69681 0.73458 Eigenvalues --- 2.45536 Eigenvectors required to have negative eigenvalues: R14 D35 A11 A20 A12 1 0.63186 -0.28545 0.27653 0.24826 -0.19852 A22 A23 D36 R13 D19 1 -0.19756 0.18778 -0.16617 -0.16255 -0.15607 RFO step: Lambda0=4.625016208D-04 Lambda=-8.81542187D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10607688 RMS(Int)= 0.00808641 Iteration 2 RMS(Cart)= 0.00869917 RMS(Int)= 0.00017191 Iteration 3 RMS(Cart)= 0.00007036 RMS(Int)= 0.00016738 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54810 -0.00175 0.00000 -0.00187 -0.00194 2.54617 R2 2.75476 -0.00002 0.00000 -0.00150 -0.00156 2.75320 R3 2.05744 -0.00015 0.00000 -0.00051 -0.00051 2.05693 R4 2.77976 0.00076 0.00000 0.00184 0.00183 2.78158 R5 2.06021 -0.00020 0.00000 -0.00040 -0.00040 2.05981 R6 2.80294 0.00320 0.00000 0.00556 0.00563 2.80857 R7 2.54760 -0.00633 0.00000 -0.00268 -0.00268 2.54492 R8 2.78307 0.00102 0.00000 -0.00314 -0.00308 2.77998 R9 2.54020 0.00053 0.00000 0.00210 0.00210 2.54230 R10 2.54662 -0.00046 0.00000 -0.00021 -0.00020 2.54642 R11 2.05939 -0.00015 0.00000 -0.00010 -0.00010 2.05929 R12 2.05723 -0.00010 0.00000 0.00003 0.00003 2.05726 R13 2.67722 -0.00333 0.00000 -0.00026 -0.00026 2.67696 R14 5.44356 0.00434 0.00000 0.08940 0.08940 5.53296 R15 2.67090 -0.00450 0.00000 -0.00347 -0.00347 2.66743 R16 2.03723 0.00018 0.00000 -0.00040 -0.00040 2.03683 R17 2.05361 -0.00055 0.00000 -0.00163 -0.00163 2.05198 R18 2.05418 -0.00077 0.00000 -0.00138 -0.00138 2.05279 R19 2.04035 -0.00084 0.00000 -0.00260 -0.00260 2.03775 A1 2.10794 -0.00006 0.00000 -0.00214 -0.00220 2.10574 A2 2.12784 0.00004 0.00000 0.00126 0.00128 2.12912 A3 2.04740 0.00002 0.00000 0.00088 0.00090 2.04831 A4 2.13159 0.00030 0.00000 -0.00109 -0.00112 2.13047 A5 2.12057 -0.00023 0.00000 0.00080 0.00079 2.12136 A6 2.03103 -0.00007 0.00000 0.00026 0.00025 2.03127 A7 2.04131 0.00060 0.00000 0.00523 0.00534 2.04664 A8 2.10973 -0.00285 0.00000 -0.01262 -0.01272 2.09701 A9 2.13208 0.00226 0.00000 0.00725 0.00717 2.13924 A10 2.05304 -0.00234 0.00000 -0.00829 -0.00853 2.04451 A11 2.14089 0.00182 0.00000 -0.01532 -0.01585 2.12504 A12 2.08874 0.00055 0.00000 0.02527 0.02470 2.11344 A13 2.12620 0.00107 0.00000 0.00494 0.00505 2.13124 A14 2.03390 -0.00050 0.00000 -0.00281 -0.00289 2.03101 A15 2.12306 -0.00056 0.00000 -0.00221 -0.00230 2.12076 A16 2.10509 0.00045 0.00000 0.00184 0.00185 2.10694 A17 2.04841 -0.00027 0.00000 -0.00072 -0.00073 2.04768 A18 2.12969 -0.00018 0.00000 -0.00112 -0.00113 2.12856 A19 1.80347 0.00249 0.00000 -0.06352 -0.06352 1.73996 A20 2.33783 0.00361 0.00000 0.00080 0.00080 2.33863 A21 1.99930 0.00058 0.00000 -0.01504 -0.01497 1.98433 A22 2.15897 -0.00056 0.00000 0.01543 0.01537 2.17435 A23 2.14998 0.00077 0.00000 -0.01399 -0.01405 2.13594 A24 1.96949 -0.00052 0.00000 -0.00855 -0.00861 1.96088 A25 0.59162 0.00103 0.00000 0.02526 0.02535 0.61697 A26 1.97350 -0.00022 0.00000 -0.00164 -0.00154 1.97196 A27 2.15241 0.00009 0.00000 -0.00120 -0.00128 2.15113 A28 2.15621 -0.00015 0.00000 -0.00312 -0.00321 2.15300 A29 1.97357 0.00015 0.00000 0.00532 0.00524 1.97881 D1 0.00037 -0.00009 0.00000 0.00373 0.00365 0.00402 D2 -3.13758 -0.00019 0.00000 0.01437 0.01441 -3.12317 D3 3.14094 0.00002 0.00000 -0.00171 -0.00178 3.13916 D4 0.00300 -0.00008 0.00000 0.00894 0.00898 0.01198 D5 -0.01334 -0.00001 0.00000 0.00710 0.00702 -0.00633 D6 3.12824 0.00008 0.00000 0.01044 0.01047 3.13872 D7 3.12922 -0.00011 0.00000 0.01228 0.01220 3.14142 D8 -0.01238 -0.00003 0.00000 0.01563 0.01566 0.00328 D9 0.03379 -0.00002 0.00000 -0.01287 -0.01274 0.02105 D10 -3.09461 -0.00013 0.00000 -0.00084 -0.00068 -3.09529 D11 -3.11128 0.00008 0.00000 -0.02300 -0.02297 -3.13425 D12 0.04351 -0.00004 0.00000 -0.01097 -0.01091 0.03260 D13 -0.05416 0.00029 0.00000 0.01192 0.01180 -0.04236 D14 3.12203 -0.00049 0.00000 -0.04457 -0.04385 3.07819 D15 3.07405 0.00036 0.00000 -0.00044 -0.00074 3.07332 D16 -0.03293 -0.00042 0.00000 -0.05693 -0.05638 -0.08932 D17 -3.12313 -0.00131 0.00000 -0.02077 -0.02079 3.13927 D18 -0.03289 0.00105 0.00000 0.00506 0.00504 -0.02785 D19 0.03236 -0.00142 0.00000 -0.00807 -0.00805 0.02431 D20 3.12259 0.00094 0.00000 0.01776 0.01778 3.14038 D21 0.04424 -0.00038 0.00000 -0.00201 -0.00200 0.04224 D22 -3.10655 -0.00033 0.00000 -0.01253 -0.01263 -3.11918 D23 -3.13088 0.00040 0.00000 0.05191 0.05242 -3.07846 D24 0.00151 0.00045 0.00000 0.04139 0.04179 0.04330 D25 0.59910 0.00148 0.00000 0.00076 0.00088 0.59998 D26 3.12725 0.00047 0.00000 -0.01766 -0.01760 3.10966 D27 -0.05824 0.00004 0.00000 -0.02374 -0.02360 -0.08184 D28 -2.50720 0.00074 0.00000 -0.05618 -0.05627 -2.56348 D29 0.02095 -0.00028 0.00000 -0.07459 -0.07475 -0.05380 D30 3.11864 -0.00070 0.00000 -0.08067 -0.08075 3.03789 D31 -0.01014 0.00020 0.00000 -0.00789 -0.00779 -0.01793 D32 3.13146 0.00011 0.00000 -0.01139 -0.01141 3.12005 D33 3.14112 0.00014 0.00000 0.00317 0.00338 -3.13869 D34 -0.00046 0.00005 0.00000 -0.00033 -0.00025 -0.00071 D35 1.42813 -0.00011 0.00000 0.17097 0.17097 1.59910 D36 1.50405 -0.00065 0.00000 0.17875 0.17884 1.68289 D37 -1.09104 0.00032 0.00000 0.18621 0.18603 -0.90500 D38 -2.79782 -0.00026 0.00000 0.17122 0.17131 -2.62650 Item Value Threshold Converged? Maximum Force 0.006329 0.000450 NO RMS Force 0.001387 0.000300 NO Maximum Displacement 0.526404 0.001800 NO RMS Displacement 0.107006 0.001200 NO Predicted change in Energy=-2.819415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.974284 1.648380 0.619348 2 6 0 -1.817144 1.209793 1.152339 3 6 0 -0.614124 2.055838 1.212258 4 6 0 -0.727845 3.439600 0.682026 5 6 0 -2.018186 3.828280 0.092028 6 6 0 -3.076280 2.994163 0.070610 7 1 0 -3.862520 1.020889 0.573675 8 1 0 -1.719661 0.200200 1.551495 9 1 0 -2.080866 4.838277 -0.312306 10 1 0 -4.035876 3.291335 -0.348954 11 8 0 2.928702 3.068102 0.482000 12 16 0 3.154667 3.290908 -0.898583 13 8 0 3.778388 4.320007 -1.636408 14 6 0 0.292847 4.312775 0.757233 15 1 0 0.270096 5.315834 0.363400 16 1 0 1.220476 4.080095 1.271494 17 6 0 0.537270 1.560553 1.704822 18 1 0 1.454546 2.138757 1.770508 19 1 0 0.633825 0.559371 2.093549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347373 0.000000 3 C 2.467371 1.471951 0.000000 4 C 2.873828 2.525828 1.486229 0.000000 5 C 2.438064 2.832164 2.523461 1.471104 0.000000 6 C 1.456932 2.437118 2.871590 2.467264 1.347506 7 H 1.088482 2.134035 3.468572 3.960819 3.393375 8 H 2.130774 1.090002 2.186478 3.497626 3.922005 9 H 3.441166 3.921815 3.495368 2.185328 1.089729 10 H 2.182634 3.392562 3.958816 3.468137 2.133975 11 O 6.072868 5.140595 3.756271 3.680810 5.020124 12 S 6.524267 5.766821 4.492753 4.194560 5.294194 13 O 7.604249 6.982873 5.703991 5.143577 6.068736 14 C 4.218076 3.773151 2.474552 1.345327 2.453183 15 H 4.903238 4.673176 3.482812 2.148876 2.742754 16 H 4.892295 4.180905 2.732560 2.133931 3.455934 17 C 3.676544 2.443672 1.346712 2.485447 3.778101 18 H 4.602193 3.456741 2.144275 2.764022 4.210897 19 H 4.046932 2.704842 2.138566 3.484575 4.661010 6 7 8 9 10 6 C 0.000000 7 H 2.182901 0.000000 8 H 3.440881 2.494295 0.000000 9 H 2.130312 4.304847 5.011584 0.000000 10 H 1.088655 2.456873 4.304843 2.493278 0.000000 11 O 6.019512 7.093673 5.565605 5.372170 7.017526 12 S 6.312852 7.520734 6.270122 5.490799 7.211519 13 O 7.187367 8.611163 7.573907 6.029320 7.986140 14 C 3.682555 5.304459 4.646968 2.656046 4.583103 15 H 4.083396 5.964000 5.616086 2.492321 4.811179 16 H 4.591676 5.973487 4.876104 3.739268 5.556729 17 C 4.217065 4.574810 2.639660 4.654774 5.303515 18 H 4.914241 5.563563 3.725797 4.911687 5.997107 19 H 4.877026 4.768662 2.441664 5.609521 5.935955 11 12 13 14 15 11 O 0.000000 12 S 1.416584 0.000000 13 O 2.603245 1.411544 0.000000 14 C 2.927916 3.460629 4.228305 0.000000 15 H 3.483468 3.743484 4.159208 1.077845 0.000000 16 H 2.136695 3.012166 3.880253 1.085863 1.804136 17 C 3.080089 4.077084 5.411400 2.921026 3.996615 18 H 2.167273 3.367775 4.665316 2.665076 3.671062 19 H 3.762617 4.771666 6.159808 3.998756 5.074412 16 17 18 19 16 H 0.000000 17 C 2.646250 0.000000 18 H 2.018068 1.086292 0.000000 19 H 3.662709 1.078331 1.808977 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 -3.549856 -0.143485 -0.691853 2 6 0 -2.686702 -1.140909 -0.417038 3 6 0 -1.377612 -0.891478 0.208027 4 6 0 -1.046116 0.514951 0.555799 5 6 0 -2.032097 1.545600 0.195590 6 6 0 -3.211235 1.238804 -0.379982 7 1 0 -4.516686 -0.329132 -1.156146 8 1 0 -2.917887 -2.178128 -0.659597 9 1 0 -1.766718 2.574620 0.436839 10 1 0 -3.947382 2.001679 -0.627529 11 8 0 2.369786 -0.853040 0.463179 12 16 0 2.971177 -0.030097 -0.520591 13 8 0 3.970165 0.966604 -0.487907 14 6 0 0.093264 0.836623 1.194740 15 1 0 0.392191 1.841815 1.443702 16 1 0 0.790425 0.085642 1.554034 17 6 0 -0.522621 -1.910772 0.416985 18 1 0 0.455702 -1.783862 0.871747 19 1 0 -0.750246 -2.935611 0.170633 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0852926 0.4281751 0.3861201 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 317.5557134511 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.011342 0.000849 0.002434 Ang= 1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.136265158363E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9996 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 0.000276670 -0.001095139 0.000071015 2 6 -0.000619949 -0.000244089 -0.000660436 3 6 0.003787974 -0.002950284 0.000562041 4 6 0.002540933 0.001971316 0.001464550 5 6 -0.000165380 0.000382376 -0.001266729 6 6 0.000201741 0.001057632 -0.000004319 7 1 -0.000033088 0.000067407 0.000104473 8 1 -0.000283615 0.000260000 0.000578320 9 1 0.000079175 -0.000004369 -0.000196989 10 1 0.000020080 -0.000017948 -0.000130178 11 8 0.002769252 -0.000703364 -0.005235072 12 16 0.002614759 0.002459393 0.003294399 13 8 -0.001629360 -0.002602370 0.000199466 14 6 -0.004386500 0.000713810 0.001776981 15 1 -0.001387223 -0.000381254 0.000275620 16 1 0.000554363 0.000327861 -0.000792729 17 6 -0.005282348 0.001551885 0.000819458 18 1 0.000461095 -0.000637193 -0.000465599 19 1 0.000481423 -0.000155668 -0.000394273 ------------------------------------------------------------------- Cartesian Forces: Max 0.005282348 RMS 0.001719950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005848154 RMS 0.001467316 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 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13848 0.00106 0.00176 0.00841 0.01015 Eigenvalues --- 0.01072 0.01772 0.01911 0.02145 0.02305 Eigenvalues --- 0.02352 0.02797 0.03015 0.03130 0.03944 Eigenvalues --- 0.04311 0.06016 0.06371 0.08361 0.09969 Eigenvalues --- 0.10310 0.10623 0.10942 0.11147 0.11207 Eigenvalues --- 0.12579 0.14669 0.14856 0.15048 0.16496 Eigenvalues --- 0.17061 0.21952 0.26037 0.26259 0.26430 Eigenvalues --- 0.26650 0.27461 0.27626 0.27862 0.28067 Eigenvalues --- 0.36223 0.39897 0.40452 0.43387 0.45902 Eigenvalues --- 0.51198 0.63961 0.65805 0.69676 0.73452 Eigenvalues --- 2.46614 Eigenvectors required to have negative eigenvalues: R14 D35 A11 A20 A22 1 0.66549 -0.30549 0.26950 0.24870 -0.19212 A12 A23 D19 R13 R7 1 -0.19017 0.18412 -0.16214 -0.16116 -0.15373 RFO step: Lambda0=7.481283765D-04 Lambda=-1.25579491D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13032919 RMS(Int)= 0.01414347 Iteration 2 RMS(Cart)= 0.04300932 RMS(Int)= 0.00110264 Iteration 3 RMS(Cart)= 0.00131956 RMS(Int)= 0.00039050 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00039050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54617 -0.00044 0.00000 0.00017 0.00018 2.54634 R2 2.75320 0.00045 0.00000 0.00074 0.00081 2.75401 R3 2.05693 -0.00002 0.00000 0.00032 0.00032 2.05725 R4 2.78158 0.00085 0.00000 0.00032 0.00026 2.78184 R5 2.05981 -0.00005 0.00000 0.00004 0.00004 2.05985 R6 2.80857 0.00265 0.00000 -0.00011 -0.00017 2.80839 R7 2.54492 -0.00400 0.00000 -0.00052 -0.00052 2.54439 R8 2.77998 0.00076 0.00000 0.00095 0.00095 2.78094 R9 2.54230 -0.00126 0.00000 -0.00110 -0.00110 2.54120 R10 2.54642 -0.00053 0.00000 -0.00023 -0.00017 2.54625 R11 2.05929 0.00006 0.00000 0.00024 0.00024 2.05952 R12 2.05726 0.00003 0.00000 0.00004 0.00004 2.05729 R13 2.67696 -0.00327 0.00000 0.00024 0.00024 2.67720 R14 5.53296 0.00390 0.00000 -0.05854 -0.05854 5.47442 R15 2.66743 -0.00272 0.00000 0.00126 0.00126 2.66869 R16 2.03683 -0.00043 0.00000 0.00091 0.00091 2.03774 R17 2.05198 0.00003 0.00000 0.00079 0.00079 2.05278 R18 2.05279 0.00002 0.00000 0.00062 0.00062 2.05341 R19 2.03775 0.00005 0.00000 0.00062 0.00062 2.03837 A1 2.10574 -0.00004 0.00000 0.00068 0.00053 2.10627 A2 2.12912 0.00004 0.00000 -0.00023 -0.00017 2.12895 A3 2.04831 0.00000 0.00000 -0.00041 -0.00035 2.04796 A4 2.13047 0.00058 0.00000 0.00050 0.00023 2.13070 A5 2.12136 -0.00038 0.00000 -0.00037 -0.00024 2.12111 A6 2.03127 -0.00020 0.00000 -0.00004 0.00008 2.03136 A7 2.04664 -0.00055 0.00000 -0.00252 -0.00286 2.04378 A8 2.09701 -0.00155 0.00000 0.00245 0.00261 2.09962 A9 2.13924 0.00211 0.00000 0.00018 0.00035 2.13959 A10 2.04451 -0.00077 0.00000 0.00141 0.00104 2.04555 A11 2.12504 0.00585 0.00000 0.00427 0.00431 2.12935 A12 2.11344 -0.00507 0.00000 -0.00522 -0.00517 2.10828 A13 2.13124 0.00068 0.00000 -0.00078 -0.00094 2.13031 A14 2.03101 -0.00036 0.00000 0.00037 0.00043 2.03144 A15 2.12076 -0.00031 0.00000 0.00055 0.00061 2.12137 A16 2.10694 0.00011 0.00000 -0.00091 -0.00099 2.10595 A17 2.04768 -0.00003 0.00000 0.00032 0.00036 2.04804 A18 2.12856 -0.00007 0.00000 0.00058 0.00063 2.12919 A19 1.73996 0.00278 0.00000 -0.00790 -0.00790 1.73206 A20 2.33863 0.00381 0.00000 -0.00641 -0.00641 2.33221 A21 1.98433 0.00262 0.00000 -0.04714 -0.04873 1.93560 A22 2.17435 -0.00255 0.00000 -0.00291 -0.00380 2.17055 A23 2.13594 0.00240 0.00000 0.00412 0.00561 2.14155 A24 1.96088 -0.00061 0.00000 0.00624 0.00559 1.96647 A25 0.61697 0.00006 0.00000 0.07250 0.07344 0.69041 A26 1.97196 0.00015 0.00000 -0.00078 -0.00142 1.97054 A27 2.15113 0.00049 0.00000 0.00058 0.00058 2.15171 A28 2.15300 0.00013 0.00000 0.00251 0.00251 2.15551 A29 1.97881 -0.00060 0.00000 -0.00315 -0.00315 1.97566 D1 0.00402 -0.00014 0.00000 -0.01010 -0.01013 -0.00612 D2 -3.12317 -0.00046 0.00000 -0.01845 -0.01847 3.14155 D3 3.13916 0.00007 0.00000 -0.00151 -0.00153 3.13763 D4 0.01198 -0.00025 0.00000 -0.00986 -0.00986 0.00211 D5 -0.00633 0.00000 0.00000 -0.02263 -0.02265 -0.02897 D6 3.13872 -0.00004 0.00000 -0.02224 -0.02222 3.11649 D7 3.14142 -0.00019 0.00000 -0.03084 -0.03086 3.11056 D8 0.00328 -0.00023 0.00000 -0.03044 -0.03044 -0.02716 D9 0.02105 0.00021 0.00000 0.04815 0.04814 0.06919 D10 -3.09529 -0.00030 0.00000 0.04333 0.04334 -3.05195 D11 -3.13425 0.00052 0.00000 0.05609 0.05607 -3.07818 D12 0.03260 0.00000 0.00000 0.05127 0.05127 0.08386 D13 -0.04236 -0.00014 0.00000 -0.05383 -0.05383 -0.09620 D14 3.07819 -0.00005 0.00000 -0.02902 -0.02893 3.04925 D15 3.07332 0.00033 0.00000 -0.04885 -0.04888 3.02444 D16 -0.08932 0.00042 0.00000 -0.02404 -0.02398 -0.11330 D17 3.13927 -0.00039 0.00000 0.01056 0.01055 -3.13337 D18 -0.02785 0.00071 0.00000 0.00779 0.00778 -0.02007 D19 0.02431 -0.00089 0.00000 0.00551 0.00552 0.02983 D20 3.14038 0.00021 0.00000 0.00274 0.00275 -3.14005 D21 0.04224 0.00005 0.00000 0.02465 0.02466 0.06690 D22 -3.11918 0.00019 0.00000 0.03237 0.03237 -3.08681 D23 -3.07846 -0.00018 0.00000 -0.00011 -0.00004 -3.07851 D24 0.04330 -0.00004 0.00000 0.00761 0.00767 0.05097 D25 0.59998 0.00172 0.00000 0.09324 0.09246 0.69244 D26 3.10966 0.00079 0.00000 0.01803 0.01832 3.12798 D27 -0.08184 0.00063 0.00000 0.02947 0.02998 -0.05186 D28 -2.56348 0.00188 0.00000 0.11912 0.11832 -2.44516 D29 -0.05380 0.00094 0.00000 0.04391 0.04418 -0.00962 D30 3.03789 0.00079 0.00000 0.05534 0.05584 3.09373 D31 -0.01793 0.00002 0.00000 0.01424 0.01427 -0.00366 D32 3.12005 0.00006 0.00000 0.01382 0.01382 3.13387 D33 -3.13869 -0.00013 0.00000 0.00613 0.00617 -3.13252 D34 -0.00071 -0.00009 0.00000 0.00571 0.00573 0.00502 D35 1.59910 -0.00030 0.00000 0.09846 0.09846 1.69756 D36 1.68289 -0.00113 0.00000 -0.30713 -0.30603 1.37686 D37 -0.90500 0.00060 0.00000 -0.24079 -0.24045 -1.14546 D38 -2.62650 -0.00050 0.00000 -0.24556 -0.24700 -2.87350 Item Value Threshold Converged? Maximum Force 0.005848 0.000450 NO RMS Force 0.001467 0.000300 NO Maximum Displacement 0.652721 0.001800 NO RMS Displacement 0.166879 0.001200 NO Predicted change in Energy=-4.282182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.897494 1.641603 0.519894 2 6 0 -1.766245 1.214845 1.114720 3 6 0 -0.578118 2.074469 1.242958 4 6 0 -0.702519 3.476788 0.766898 5 6 0 -1.957789 3.850552 0.095904 6 6 0 -2.990049 2.992274 -0.019565 7 1 0 -3.773988 1.003261 0.422725 8 1 0 -1.681857 0.207680 1.522948 9 1 0 -2.014463 4.866410 -0.294739 10 1 0 -3.920838 3.272192 -0.509960 11 8 0 2.874878 3.160403 0.479893 12 16 0 2.881078 3.157945 -0.936802 13 8 0 3.432983 4.019426 -1.910244 14 6 0 0.284166 4.375491 0.931596 15 1 0 0.239481 5.397675 0.591111 16 1 0 1.205057 4.145771 1.459990 17 6 0 0.566668 1.579779 1.750534 18 1 0 1.469329 2.172030 1.873754 19 1 0 0.673751 0.564561 2.098921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347466 0.000000 3 C 2.467732 1.472089 0.000000 4 C 2.871730 2.523664 1.486138 0.000000 5 C 2.437677 2.832248 2.524618 1.471610 0.000000 6 C 1.457359 2.437940 2.872932 2.466997 1.347418 7 H 1.088652 2.134164 3.468984 3.958625 3.393001 8 H 2.130733 1.090024 2.186672 3.495395 3.922131 9 H 3.441330 3.922004 3.496074 2.186165 1.089854 10 H 2.183267 3.393307 3.959929 3.468401 2.134276 11 O 5.968972 5.072300 3.699284 3.602810 4.896777 12 S 6.149240 5.438933 4.229813 3.980756 4.996080 13 O 7.185719 6.636871 5.460263 4.956200 5.754439 14 C 4.215045 3.771923 2.476930 1.344745 2.449552 15 H 4.894258 4.668316 3.483830 2.146642 2.732547 16 H 4.897506 4.187861 2.741734 2.136998 3.457091 17 C 3.676781 2.445388 1.346435 2.485361 3.777181 18 H 4.602546 3.458507 2.144635 2.764859 4.209907 19 H 4.050572 2.710185 2.140016 3.485609 4.662061 6 7 8 9 10 6 C 0.000000 7 H 2.183197 0.000000 8 H 3.441609 2.494083 0.000000 9 H 2.130699 4.305183 5.011824 0.000000 10 H 1.088673 2.457542 4.305460 2.494417 0.000000 11 O 5.888556 6.990275 5.529048 5.236045 6.868338 12 S 5.944653 7.126070 5.964463 5.224693 6.816254 13 O 6.773851 8.153553 7.244157 5.744729 7.523154 14 C 3.679468 5.300895 4.646030 2.651149 4.580110 15 H 4.072929 5.953752 5.612122 2.479362 4.799822 16 H 4.595492 5.978475 4.883318 3.736803 5.560453 17 C 4.216471 4.575669 2.643921 4.652669 5.302057 18 H 4.913604 5.564519 3.729840 4.909058 5.995527 19 H 4.879057 4.773308 2.451122 5.609100 5.936983 11 12 13 14 15 11 O 0.000000 12 S 1.416711 0.000000 13 O 2.600415 1.412210 0.000000 14 C 2.896940 3.423051 4.256511 0.000000 15 H 3.458768 3.785359 4.284251 1.078326 0.000000 16 H 2.172520 3.086982 4.042041 1.086283 1.804037 17 C 3.072578 3.881865 5.250613 2.926854 4.003454 18 H 2.212532 3.296102 4.646230 2.673483 3.682728 19 H 3.768900 4.562187 5.968489 4.004698 5.081444 16 17 18 19 16 H 0.000000 17 C 2.660127 0.000000 18 H 2.033887 1.086619 0.000000 19 H 3.676355 1.078659 1.807650 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 -3.379661 -0.079655 -0.819268 2 6 0 -2.561039 -1.110793 -0.532427 3 6 0 -1.296779 -0.925433 0.198554 4 6 0 -0.995094 0.443137 0.693135 5 6 0 -1.921407 1.518416 0.304091 6 6 0 -3.042014 1.275759 -0.403647 7 1 0 -4.312515 -0.218087 -1.363127 8 1 0 -2.799920 -2.129930 -0.836477 9 1 0 -1.659268 2.524996 0.629455 10 1 0 -3.730192 2.071091 -0.684837 11 8 0 2.382856 -0.802531 0.558948 12 16 0 2.762856 0.001867 -0.543601 13 8 0 3.719863 1.025451 -0.718962 14 6 0 0.078028 0.703074 1.460716 15 1 0 0.339510 1.681877 1.829984 16 1 0 0.757322 -0.072888 1.801970 17 6 0 -0.456525 -1.962390 0.376267 18 1 0 0.484448 -1.882103 0.913727 19 1 0 -0.659895 -2.960881 0.022483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8990583 0.4646780 0.4243814 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 319.6009132869 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999751 -0.022013 -0.002465 -0.002773 Ang= -2.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138905866604E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9996 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 0.000263727 -0.000843994 0.000399277 2 6 -0.000689048 -0.000311649 -0.000462872 3 6 0.003377353 -0.002439817 0.001040338 4 6 0.002545986 0.001652055 -0.000123061 5 6 -0.000476964 0.000184522 -0.000536481 6 6 0.000269866 0.000798348 -0.000079244 7 1 0.000035835 0.000047596 0.000001972 8 1 -0.000095970 0.000095510 0.000077257 9 1 0.000020238 -0.000016053 -0.000040096 10 1 -0.000010817 0.000017557 0.000044546 11 8 0.001535029 -0.001620043 -0.004696667 12 16 0.003577025 0.003412043 0.002190139 13 8 -0.001826557 -0.002543870 0.000821092 14 6 -0.003576925 0.000518057 0.001798894 15 1 -0.000868290 -0.000440509 -0.000111362 16 1 0.000307642 0.000630793 -0.000173551 17 6 -0.004769630 0.001465031 0.001083292 18 1 0.000207566 -0.000657451 -0.000837368 19 1 0.000173933 0.000051873 -0.000396107 ------------------------------------------------------------------- Cartesian Forces: Max 0.004769630 RMS 0.001582062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004695511 RMS 0.001300616 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 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 --- -0.10922 0.00141 0.00177 0.00661 0.00984 Eigenvalues --- 0.01060 0.01783 0.01917 0.02084 0.02309 Eigenvalues --- 0.02319 0.02786 0.03012 0.03105 0.03645 Eigenvalues --- 0.04346 0.06149 0.06404 0.08417 0.09864 Eigenvalues --- 0.10304 0.10617 0.10942 0.11146 0.11205 Eigenvalues --- 0.12780 0.14740 0.14865 0.15094 0.16517 Eigenvalues --- 0.17108 0.22021 0.26050 0.26259 0.26426 Eigenvalues --- 0.26652 0.27455 0.27627 0.27866 0.28067 Eigenvalues --- 0.36056 0.39905 0.40440 0.43357 0.45904 Eigenvalues --- 0.51191 0.63952 0.65809 0.69674 0.73450 Eigenvalues --- 2.49874 Eigenvectors required to have negative eigenvalues: R14 A11 D35 A20 A22 1 0.66619 0.27424 -0.25483 0.24019 -0.20193 A23 A12 D19 D17 R13 1 0.19392 -0.19152 -0.18189 -0.16091 -0.15925 RFO step: Lambda0=7.626207959D-04 Lambda=-4.04533368D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03420326 RMS(Int)= 0.00089296 Iteration 2 RMS(Cart)= 0.00139228 RMS(Int)= 0.00003163 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00003147 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54634 -0.00066 0.00000 0.00090 0.00090 2.54724 R2 2.75401 0.00030 0.00000 -0.00047 -0.00047 2.75354 R3 2.05725 -0.00006 0.00000 0.00007 0.00007 2.05732 R4 2.78184 0.00072 0.00000 -0.00085 -0.00084 2.78100 R5 2.05985 -0.00007 0.00000 -0.00009 -0.00009 2.05976 R6 2.80839 0.00231 0.00000 -0.00237 -0.00236 2.80603 R7 2.54439 -0.00410 0.00000 0.00141 0.00141 2.54580 R8 2.78094 0.00070 0.00000 -0.00130 -0.00130 2.77964 R9 2.54120 -0.00068 0.00000 0.00184 0.00184 2.54304 R10 2.54625 -0.00043 0.00000 0.00054 0.00054 2.54679 R11 2.05952 0.00000 0.00000 0.00001 0.00001 2.05953 R12 2.05729 -0.00001 0.00000 -0.00002 -0.00002 2.05727 R13 2.67720 -0.00301 0.00000 0.00290 0.00290 2.68009 R14 5.47442 0.00352 0.00000 -0.06813 -0.06813 5.40629 R15 2.66869 -0.00283 0.00000 0.00077 0.00077 2.66946 R16 2.03774 -0.00035 0.00000 -0.00061 -0.00061 2.03713 R17 2.05278 0.00004 0.00000 0.00149 0.00149 2.05427 R18 2.05341 -0.00028 0.00000 -0.00036 -0.00036 2.05306 R19 2.03837 -0.00016 0.00000 0.00044 0.00044 2.03881 A1 2.10627 -0.00008 0.00000 0.00061 0.00058 2.10685 A2 2.12895 0.00006 0.00000 -0.00053 -0.00053 2.12842 A3 2.04796 0.00002 0.00000 -0.00006 -0.00006 2.04790 A4 2.13070 0.00041 0.00000 -0.00086 -0.00088 2.12982 A5 2.12111 -0.00026 0.00000 0.00039 0.00039 2.12151 A6 2.03136 -0.00016 0.00000 0.00045 0.00046 2.03182 A7 2.04378 -0.00015 0.00000 0.00023 0.00021 2.04399 A8 2.09962 -0.00161 0.00000 0.00183 0.00184 2.10146 A9 2.13959 0.00177 0.00000 -0.00215 -0.00215 2.13744 A10 2.04555 -0.00103 0.00000 0.00139 0.00136 2.04691 A11 2.12935 0.00470 0.00000 -0.00060 -0.00059 2.12876 A12 2.10828 -0.00366 0.00000 -0.00078 -0.00077 2.10751 A13 2.13031 0.00067 0.00000 -0.00113 -0.00116 2.12914 A14 2.03144 -0.00034 0.00000 0.00106 0.00108 2.03252 A15 2.12137 -0.00033 0.00000 0.00005 0.00007 2.12144 A16 2.10595 0.00020 0.00000 -0.00033 -0.00036 2.10559 A17 2.04804 -0.00010 0.00000 0.00048 0.00049 2.04854 A18 2.12919 -0.00010 0.00000 -0.00013 -0.00012 2.12906 A19 1.73206 0.00245 0.00000 -0.02207 -0.02207 1.70999 A20 2.33221 0.00416 0.00000 -0.00038 -0.00038 2.33184 A21 1.93560 0.00252 0.00000 -0.01250 -0.01262 1.92297 A22 2.17055 -0.00200 0.00000 -0.00370 -0.00381 2.16673 A23 2.14155 0.00199 0.00000 -0.00109 -0.00105 2.14050 A24 1.96647 -0.00099 0.00000 -0.00168 -0.00186 1.96461 A25 0.69041 0.00019 0.00000 0.03391 0.03396 0.72437 A26 1.97054 0.00000 0.00000 0.00458 0.00464 1.97518 A27 2.15171 0.00037 0.00000 0.00323 0.00321 2.15493 A28 2.15551 -0.00009 0.00000 -0.00117 -0.00118 2.15433 A29 1.97566 -0.00026 0.00000 -0.00228 -0.00230 1.97336 D1 -0.00612 -0.00008 0.00000 0.01291 0.01291 0.00679 D2 3.14155 -0.00022 0.00000 0.01639 0.01639 -3.12525 D3 3.13763 0.00004 0.00000 0.00737 0.00737 -3.13819 D4 0.00211 -0.00011 0.00000 0.01085 0.01085 0.01296 D5 -0.02897 0.00005 0.00000 0.00054 0.00054 -0.02843 D6 3.11649 0.00008 0.00000 -0.00415 -0.00415 3.11234 D7 3.11056 -0.00006 0.00000 0.00583 0.00583 3.11639 D8 -0.02716 -0.00003 0.00000 0.00114 0.00114 -0.02602 D9 0.06919 -0.00001 0.00000 -0.01189 -0.01189 0.05730 D10 -3.05195 -0.00036 0.00000 -0.00727 -0.00727 -3.05922 D11 -3.07818 0.00013 0.00000 -0.01520 -0.01520 -3.09339 D12 0.08386 -0.00023 0.00000 -0.01059 -0.01058 0.07328 D13 -0.09620 0.00016 0.00000 -0.00171 -0.00171 -0.09791 D14 3.04925 -0.00018 0.00000 -0.00344 -0.00344 3.04581 D15 3.02444 0.00048 0.00000 -0.00639 -0.00638 3.01805 D16 -0.11330 0.00014 0.00000 -0.00812 -0.00812 -0.12141 D17 -3.13337 -0.00069 0.00000 0.01485 0.01485 -3.11852 D18 -0.02007 0.00051 0.00000 0.00425 0.00425 -0.01582 D19 0.02983 -0.00104 0.00000 0.01969 0.01969 0.04952 D20 -3.14005 0.00017 0.00000 0.00909 0.00909 -3.13096 D21 0.06690 -0.00015 0.00000 0.01473 0.01473 0.08163 D22 -3.08681 -0.00014 0.00000 0.01314 0.01314 -3.07367 D23 -3.07851 0.00021 0.00000 0.01644 0.01645 -3.06206 D24 0.05097 0.00022 0.00000 0.01485 0.01485 0.06582 D25 0.69244 0.00167 0.00000 0.01936 0.01930 0.71174 D26 3.12798 0.00084 0.00000 -0.00765 -0.00762 3.12036 D27 -0.05186 0.00036 0.00000 -0.01467 -0.01465 -0.06651 D28 -2.44516 0.00130 0.00000 0.01756 0.01751 -2.42765 D29 -0.00962 0.00048 0.00000 -0.00945 -0.00942 -0.01904 D30 3.09373 0.00000 0.00000 -0.01647 -0.01645 3.07728 D31 -0.00366 0.00003 0.00000 -0.01455 -0.01455 -0.01821 D32 3.13387 -0.00001 0.00000 -0.00964 -0.00964 3.12423 D33 -3.13252 0.00001 0.00000 -0.01288 -0.01288 3.13778 D34 0.00502 -0.00002 0.00000 -0.00797 -0.00797 -0.00295 D35 1.69756 -0.00034 0.00000 0.11324 0.11324 1.81081 D36 1.37686 -0.00053 0.00000 -0.04494 -0.04490 1.33196 D37 -1.14546 0.00084 0.00000 -0.02106 -0.02111 -1.16657 D38 -2.87350 -0.00035 0.00000 -0.03811 -0.03810 -2.91160 Item Value Threshold Converged? Maximum Force 0.004696 0.000450 NO RMS Force 0.001301 0.000300 NO Maximum Displacement 0.180300 0.001800 NO RMS Displacement 0.035005 0.001200 NO Predicted change in Energy= 1.775095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.882786 1.643601 0.508494 2 6 0 -1.751091 1.213511 1.101147 3 6 0 -0.568403 2.077410 1.244877 4 6 0 -0.693757 3.480116 0.774142 5 6 0 -1.941626 3.852800 0.090373 6 6 0 -2.975161 2.995799 -0.026484 7 1 0 -3.758041 1.004389 0.405643 8 1 0 -1.661811 0.200157 1.492552 9 1 0 -1.993369 4.866191 -0.307308 10 1 0 -3.904631 3.276962 -0.518638 11 8 0 2.838301 3.178947 0.481710 12 16 0 2.785667 3.158823 -0.935413 13 8 0 3.389373 3.942289 -1.943978 14 6 0 0.287065 4.383251 0.956599 15 1 0 0.241163 5.404061 0.613187 16 1 0 1.196347 4.158010 1.508144 17 6 0 0.576746 1.585991 1.756770 18 1 0 1.472076 2.183467 1.904207 19 1 0 0.687968 0.567382 2.094511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347942 0.000000 3 C 2.467148 1.471642 0.000000 4 C 2.869705 2.522377 1.484887 0.000000 5 C 2.437452 2.832634 2.524010 1.470921 0.000000 6 C 1.457111 2.438534 2.872678 2.465841 1.347703 7 H 1.088688 2.134317 3.468354 3.956622 3.392965 8 H 2.131356 1.089979 2.186541 3.494477 3.922525 9 H 3.441175 3.922310 3.495298 2.186259 1.089857 10 H 2.183354 3.394004 3.959713 3.467313 2.134449 11 O 5.923583 5.030821 3.660797 3.556916 4.843028 12 S 6.042527 5.339849 4.144020 3.890013 4.886833 13 O 7.116078 6.568362 5.413922 4.926838 5.706675 14 C 4.213602 3.771237 2.476254 1.345717 2.449242 15 H 4.889896 4.665607 3.481528 2.145121 2.728426 16 H 4.894985 4.186061 2.740902 2.137941 3.456891 17 C 3.678298 2.446918 1.347180 2.483435 3.775910 18 H 4.604812 3.460423 2.146979 2.765715 4.210704 19 H 4.052651 2.711690 2.140218 3.483757 4.661041 6 7 8 9 10 6 C 0.000000 7 H 2.182968 0.000000 8 H 3.442087 2.494462 0.000000 9 H 2.130997 4.305332 5.012115 0.000000 10 H 1.088661 2.457717 4.306025 2.494641 0.000000 11 O 5.838505 6.945950 5.490537 5.178260 6.817436 12 S 5.834370 7.018557 5.867604 5.113591 6.704308 13 O 6.714158 8.076974 7.164339 5.701421 7.461685 14 C 3.678804 5.299354 4.645819 2.651617 4.579358 15 H 4.068617 5.949271 5.610277 2.475833 4.795121 16 H 4.594267 5.975516 4.881998 3.737870 5.559142 17 C 4.217060 4.577574 2.646032 4.650336 5.302792 18 H 4.915828 5.566870 3.731518 4.908882 5.997907 19 H 4.879994 4.776007 2.453298 5.606966 5.938210 11 12 13 14 15 11 O 0.000000 12 S 1.418243 0.000000 13 O 2.601987 1.412615 0.000000 14 C 2.860886 3.364810 4.269907 0.000000 15 H 3.422505 3.730115 4.311275 1.078003 0.000000 16 H 2.169826 3.081442 4.095491 1.087073 1.807199 17 C 3.045967 3.821123 5.211386 2.923842 3.999757 18 H 2.209310 3.277238 4.645214 2.672314 3.681590 19 H 3.747710 4.505147 5.915825 4.002053 5.078132 16 17 18 19 16 H 0.000000 17 C 2.657255 0.000000 18 H 2.032662 1.086430 0.000000 19 H 3.673539 1.078890 1.806314 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 -3.343958 -0.062588 -0.830445 2 6 0 -2.527685 -1.100779 -0.560621 3 6 0 -1.273344 -0.932723 0.190455 4 6 0 -0.972642 0.425282 0.710351 5 6 0 -1.885799 1.512152 0.325037 6 6 0 -3.005585 1.284333 -0.389442 7 1 0 -4.273156 -0.188913 -1.383505 8 1 0 -2.759857 -2.111268 -0.896869 9 1 0 -1.616631 2.513920 0.659398 10 1 0 -3.689589 2.086566 -0.660997 11 8 0 2.365306 -0.795196 0.568278 12 16 0 2.690725 0.031318 -0.537340 13 8 0 3.691922 1.000897 -0.767564 14 6 0 0.089633 0.666662 1.500453 15 1 0 0.351325 1.640458 1.881675 16 1 0 0.750425 -0.121865 1.851604 17 6 0 -0.435605 -1.973991 0.360309 18 1 0 0.491839 -1.911254 0.922661 19 1 0 -0.633877 -2.964428 -0.018805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8818963 0.4756490 0.4354292 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 320.4046615863 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005993 -0.001068 -0.000016 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134707600178E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9996 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 0.000562841 -0.001242494 0.000569484 2 6 -0.001012713 -0.000296807 -0.000946744 3 6 0.004601790 -0.003107882 0.001128926 4 6 0.003478789 0.002904271 0.000175760 5 6 -0.000971626 0.000025870 -0.000809784 6 6 0.000496553 0.001023452 -0.000136272 7 1 0.000047190 0.000029154 -0.000023558 8 1 -0.000252485 0.000210589 0.000389246 9 1 -0.000055947 0.000025389 0.000155171 10 1 -0.000002756 -0.000021252 -0.000005070 11 8 0.001589477 -0.001546302 -0.006199108 12 16 0.004351910 0.003156731 0.002987572 13 8 -0.002200810 -0.002423611 0.001253404 14 6 -0.004629712 -0.000024893 0.002147504 15 1 -0.000566204 -0.000221434 0.000049495 16 1 0.000141745 0.000827640 -0.000709469 17 6 -0.005918858 0.001169654 0.001774637 18 1 0.000221496 -0.000565386 -0.001383434 19 1 0.000119320 0.000077310 -0.000417759 ------------------------------------------------------------------- Cartesian Forces: Max 0.006199108 RMS 0.001978819 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 0.005355292 RMS 0.001530691 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 11 12 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07504 0.00142 0.00302 0.00708 0.00823 Eigenvalues --- 0.01059 0.01755 0.01915 0.02065 0.02308 Eigenvalues --- 0.02328 0.02788 0.03017 0.03103 0.03455 Eigenvalues --- 0.04348 0.06189 0.06259 0.08440 0.09846 Eigenvalues --- 0.10315 0.10634 0.10942 0.11147 0.11210 Eigenvalues --- 0.12776 0.14748 0.14855 0.15115 0.16516 Eigenvalues --- 0.17105 0.22097 0.26053 0.26259 0.26433 Eigenvalues --- 0.26655 0.27466 0.27627 0.27866 0.28067 Eigenvalues --- 0.36261 0.39906 0.40459 0.43406 0.45909 Eigenvalues --- 0.51191 0.63956 0.65808 0.69673 0.73459 Eigenvalues --- 2.51368 Eigenvectors required to have negative eigenvalues: R14 D36 A11 A20 D38 1 0.47913 -0.42998 0.25690 0.23173 -0.22548 A22 A23 D37 A12 R13 1 -0.21741 0.20221 -0.19390 -0.17685 -0.14540 RFO step: Lambda0=1.097395166D-03 Lambda=-2.39458438D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13581201 RMS(Int)= 0.01244406 Iteration 2 RMS(Cart)= 0.02109652 RMS(Int)= 0.00062978 Iteration 3 RMS(Cart)= 0.00075131 RMS(Int)= 0.00039298 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00039298 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54724 -0.00114 0.00000 -0.00049 -0.00049 2.54675 R2 2.75354 0.00039 0.00000 0.00048 0.00048 2.75402 R3 2.05732 -0.00005 0.00000 -0.00030 -0.00030 2.05702 R4 2.78100 0.00091 0.00000 0.00081 0.00081 2.78181 R5 2.05976 -0.00008 0.00000 -0.00004 -0.00004 2.05973 R6 2.80603 0.00333 0.00000 0.00101 0.00101 2.80704 R7 2.54580 -0.00500 0.00000 -0.00190 -0.00190 2.54390 R8 2.77964 0.00113 0.00000 0.00182 0.00183 2.78146 R9 2.54304 -0.00118 0.00000 -0.00143 -0.00143 2.54160 R10 2.54679 -0.00060 0.00000 -0.00040 -0.00040 2.54639 R11 2.05953 -0.00003 0.00000 -0.00008 -0.00008 2.05945 R12 2.05727 0.00000 0.00000 -0.00011 -0.00011 2.05716 R13 2.68009 -0.00433 0.00000 -0.00511 -0.00511 2.67498 R14 5.40629 0.00400 0.00000 0.23019 0.23019 5.63648 R15 2.66946 -0.00318 0.00000 -0.00330 -0.00330 2.66616 R16 2.03713 -0.00020 0.00000 0.00013 0.00013 2.03726 R17 2.05427 -0.00041 0.00000 -0.00231 -0.00231 2.05196 R18 2.05306 -0.00032 0.00000 0.00026 0.00026 2.05332 R19 2.03881 -0.00019 0.00000 0.00069 0.00069 2.03949 A1 2.10685 -0.00008 0.00000 -0.00046 -0.00060 2.10625 A2 2.12842 0.00005 0.00000 0.00056 0.00060 2.12903 A3 2.04790 0.00003 0.00000 -0.00006 -0.00002 2.04788 A4 2.12982 0.00063 0.00000 0.00061 0.00049 2.13031 A5 2.12151 -0.00040 0.00000 -0.00015 -0.00009 2.12142 A6 2.03182 -0.00023 0.00000 -0.00043 -0.00038 2.03144 A7 2.04399 -0.00023 0.00000 -0.00037 -0.00049 2.04350 A8 2.10146 -0.00221 0.00000 -0.00106 -0.00101 2.10045 A9 2.13744 0.00245 0.00000 0.00159 0.00164 2.13908 A10 2.04691 -0.00147 0.00000 -0.00076 -0.00088 2.04603 A11 2.12876 0.00536 0.00000 0.00370 0.00374 2.13250 A12 2.10751 -0.00388 0.00000 -0.00296 -0.00292 2.10459 A13 2.12914 0.00083 0.00000 0.00101 0.00089 2.13003 A14 2.03252 -0.00042 0.00000 -0.00080 -0.00075 2.03177 A15 2.12144 -0.00041 0.00000 -0.00015 -0.00009 2.12134 A16 2.10559 0.00033 0.00000 0.00032 0.00018 2.10577 A17 2.04854 -0.00019 0.00000 -0.00039 -0.00034 2.04820 A18 2.12906 -0.00015 0.00000 0.00008 0.00012 2.12919 A19 1.70999 0.00275 0.00000 0.04243 0.04243 1.75242 A20 2.33184 0.00390 0.00000 0.01844 0.01844 2.35028 A21 1.92297 0.00290 0.00000 0.04632 0.04493 1.96790 A22 2.16673 -0.00184 0.00000 -0.00380 -0.00528 2.16145 A23 2.14050 0.00211 0.00000 0.00335 0.00396 2.14446 A24 1.96461 -0.00148 0.00000 0.02284 0.02098 1.98559 A25 0.72437 0.00007 0.00000 -0.11043 -0.10956 0.61481 A26 1.97518 -0.00029 0.00000 0.00065 0.00152 1.97670 A27 2.15493 0.00007 0.00000 0.00029 0.00027 2.15520 A28 2.15433 0.00001 0.00000 0.00003 0.00002 2.15434 A29 1.97336 -0.00004 0.00000 0.00001 0.00000 1.97336 D1 0.00679 -0.00021 0.00000 -0.02895 -0.02895 -0.02216 D2 -3.12525 -0.00045 0.00000 -0.03325 -0.03324 3.12469 D3 -3.13819 0.00000 0.00000 -0.01743 -0.01743 3.12757 D4 0.01296 -0.00025 0.00000 -0.02173 -0.02172 -0.00876 D5 -0.02843 0.00003 0.00000 -0.00301 -0.00301 -0.03145 D6 3.11234 0.00013 0.00000 0.00623 0.00623 3.11858 D7 3.11639 -0.00016 0.00000 -0.01402 -0.01402 3.10238 D8 -0.02602 -0.00006 0.00000 -0.00477 -0.00477 -0.03079 D9 0.05730 0.00012 0.00000 0.03108 0.03108 0.08838 D10 -3.05922 -0.00042 0.00000 0.02382 0.02384 -3.03539 D11 -3.09339 0.00036 0.00000 0.03517 0.03516 -3.05822 D12 0.07328 -0.00018 0.00000 0.02791 0.02792 0.10120 D13 -0.09791 0.00018 0.00000 -0.00320 -0.00319 -0.10110 D14 3.04581 -0.00024 0.00000 0.00693 0.00696 3.05277 D15 3.01805 0.00066 0.00000 0.00417 0.00418 3.02224 D16 -0.12141 0.00024 0.00000 0.01431 0.01433 -0.10708 D17 -3.11852 -0.00100 0.00000 -0.02365 -0.02365 3.14101 D18 -0.01582 0.00060 0.00000 -0.01237 -0.01237 -0.02819 D19 0.04952 -0.00153 0.00000 -0.03127 -0.03127 0.01826 D20 -3.13096 0.00008 0.00000 -0.01999 -0.01999 3.13224 D21 0.08163 -0.00029 0.00000 -0.02754 -0.02753 0.05410 D22 -3.07367 -0.00028 0.00000 -0.02286 -0.02286 -3.09654 D23 -3.06206 0.00014 0.00000 -0.03753 -0.03750 -3.09956 D24 0.06582 0.00015 0.00000 -0.03285 -0.03283 0.03299 D25 0.71174 0.00200 0.00000 -0.08328 -0.08362 0.62812 D26 3.12036 0.00109 0.00000 0.01822 0.01821 3.13857 D27 -0.06651 0.00063 0.00000 0.02403 0.02437 -0.04214 D28 -2.42765 0.00157 0.00000 -0.07280 -0.07314 -2.50079 D29 -0.01904 0.00065 0.00000 0.02869 0.02869 0.00965 D30 3.07728 0.00019 0.00000 0.03451 0.03485 3.11213 D31 -0.01821 0.00014 0.00000 0.03160 0.03161 0.01339 D32 3.12423 0.00005 0.00000 0.02192 0.02192 -3.13703 D33 3.13778 0.00013 0.00000 0.02669 0.02670 -3.11870 D34 -0.00295 0.00003 0.00000 0.01701 0.01702 0.01406 D35 1.81081 -0.00043 0.00000 -0.26984 -0.26984 1.54097 D36 1.33196 -0.00038 0.00000 0.25345 0.25467 1.58663 D37 -1.16657 0.00085 0.00000 0.17802 0.17671 -0.98986 D38 -2.91160 -0.00032 0.00000 0.22619 0.22628 -2.68532 Item Value Threshold Converged? Maximum Force 0.005355 0.000450 NO RMS Force 0.001531 0.000300 NO Maximum Displacement 0.645959 0.001800 NO RMS Displacement 0.150166 0.001200 NO Predicted change in Energy=-1.006460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955355 1.646660 0.585756 2 6 0 -1.816166 1.218514 1.164712 3 6 0 -0.609423 2.059006 1.230600 4 6 0 -0.728343 3.453323 0.732383 5 6 0 -1.999799 3.835222 0.096769 6 6 0 -3.043733 2.986694 0.019706 7 1 0 -3.843004 1.019408 0.526336 8 1 0 -1.739322 0.224965 1.606265 9 1 0 -2.057199 4.847534 -0.302769 10 1 0 -3.982321 3.268553 -0.454277 11 8 0 2.960297 3.086139 0.472611 12 16 0 3.127494 3.240592 -0.924507 13 8 0 3.654410 4.252652 -1.754356 14 6 0 0.278172 4.339379 0.836034 15 1 0 0.222004 5.355974 0.481610 16 1 0 1.221217 4.105904 1.321040 17 6 0 0.544925 1.555575 1.706233 18 1 0 1.464992 2.129238 1.777094 19 1 0 0.645185 0.547825 2.079295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347683 0.000000 3 C 2.467641 1.472072 0.000000 4 C 2.871431 2.522824 1.485424 0.000000 5 C 2.437623 2.832205 2.524612 1.471887 0.000000 6 C 1.457366 2.438118 2.872757 2.467120 1.347492 7 H 1.088529 2.134301 3.468832 3.958221 3.392749 8 H 2.131054 1.089960 2.186664 3.494001 3.921783 9 H 3.441185 3.921911 3.496164 2.186600 1.089816 10 H 2.183315 3.393525 3.959578 3.468526 2.134282 11 O 6.089322 5.175097 3.791102 3.715962 5.030401 12 S 6.467038 5.735278 4.472716 4.202145 5.261723 13 O 7.480396 6.903199 5.648214 5.102091 5.964142 14 C 4.215339 3.772809 2.478631 1.344958 2.447415 15 H 4.885230 4.662547 3.481703 2.141524 2.719779 16 H 4.902273 4.193704 2.747583 2.138495 3.456451 17 C 3.676375 2.445733 1.346176 2.484159 3.776611 18 H 4.603438 3.459831 2.146342 2.766829 4.211728 19 H 4.049937 2.710080 2.139624 3.484634 4.661902 6 7 8 9 10 6 C 0.000000 7 H 2.183054 0.000000 8 H 3.441774 2.494567 0.000000 9 H 2.130719 4.304772 5.011347 0.000000 10 H 1.088601 2.457573 4.305845 2.494440 0.000000 11 O 6.021908 7.110497 5.617642 5.373918 7.006592 12 S 6.248203 7.458314 6.259769 5.463503 7.125403 13 O 7.043796 8.477419 7.523854 5.923130 7.808861 14 C 3.678478 5.301152 4.646713 2.647461 4.578577 15 H 4.061019 5.944081 5.607040 2.463439 4.786393 16 H 4.597379 5.983673 4.889563 3.732932 5.561449 17 C 4.215560 4.575320 2.645430 4.652326 5.300760 18 H 4.914493 5.565154 3.731362 4.911292 5.995854 19 H 4.878330 4.772621 2.452319 5.609332 5.935921 11 12 13 14 15 11 O 0.000000 12 S 1.415538 0.000000 13 O 2.608051 1.410870 0.000000 14 C 2.982697 3.524979 4.256363 0.000000 15 H 3.556751 3.859258 4.242437 1.078070 0.000000 16 H 2.187270 3.070039 3.924287 1.085852 1.807137 17 C 3.114237 4.053362 5.377620 2.928817 4.005872 18 H 2.203014 3.361200 4.666217 2.679339 3.692576 19 H 3.792653 4.736632 6.121933 4.007029 5.084287 16 17 18 19 16 H 0.000000 17 C 2.666444 0.000000 18 H 2.043188 1.086570 0.000000 19 H 3.683299 1.079253 1.806731 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 -3.509225 -0.120666 -0.742937 2 6 0 -2.674785 -1.133723 -0.436873 3 6 0 -1.371500 -0.904787 0.208134 4 6 0 -1.054953 0.487473 0.617882 5 6 0 -2.009767 1.537727 0.228331 6 6 0 -3.158476 1.255854 -0.417232 7 1 0 -4.467066 -0.290199 -1.231500 8 1 0 -2.929711 -2.169727 -0.659855 9 1 0 -1.743083 2.559492 0.497729 10 1 0 -3.862123 2.033668 -0.708674 11 8 0 2.408669 -0.852532 0.491059 12 16 0 2.953708 -0.035977 -0.528704 13 8 0 3.880206 1.027636 -0.558452 14 6 0 0.059886 0.796409 1.303890 15 1 0 0.317233 1.796883 1.612206 16 1 0 0.775437 0.048924 1.633023 17 6 0 -0.512926 -1.925908 0.388001 18 1 0 0.460956 -1.814754 0.856865 19 1 0 -0.731508 -2.943768 0.103448 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0014419 0.4332881 0.3922856 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 317.4590206405 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 0.020370 0.003702 0.001721 Ang= 2.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143803255743E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9996 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 0.000423640 -0.000866085 0.000635236 2 6 -0.000930881 -0.000243836 -0.000445719 3 6 0.003396514 -0.002237563 0.001333427 4 6 0.002913796 0.001813024 -0.001012260 5 6 -0.000802388 -0.000018654 -0.000336009 6 6 0.000333105 0.000851637 -0.000038123 7 1 0.000016681 0.000048926 0.000056568 8 1 0.000006488 -0.000029130 -0.000237543 9 1 0.000084095 -0.000110252 -0.000212937 10 1 -0.000046511 0.000036784 0.000124526 11 8 0.001820891 -0.000617787 -0.004644157 12 16 0.002123859 0.002572058 0.002705792 13 8 -0.001346742 -0.002525915 0.000685629 14 6 -0.003523446 0.000161436 0.001837419 15 1 -0.000168248 -0.000152502 -0.000192457 16 1 -0.000151199 0.000580114 -0.000070034 17 6 -0.004385918 0.001036646 0.001332698 18 1 0.000039889 -0.000446265 -0.000828389 19 1 0.000196375 0.000147362 -0.000693668 ------------------------------------------------------------------- Cartesian Forces: Max 0.004644157 RMS 0.001495517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003901135 RMS 0.001087643 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 12 13 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 --- -0.05667 0.00129 0.00215 0.00410 0.00962 Eigenvalues --- 0.01070 0.01682 0.01907 0.02062 0.02306 Eigenvalues --- 0.02340 0.02795 0.03019 0.03089 0.03383 Eigenvalues --- 0.04323 0.06020 0.06172 0.08368 0.09773 Eigenvalues --- 0.10301 0.10618 0.10941 0.11146 0.11209 Eigenvalues --- 0.12374 0.14655 0.14853 0.15054 0.16523 Eigenvalues --- 0.17063 0.22013 0.26038 0.26259 0.26431 Eigenvalues --- 0.26652 0.27462 0.27627 0.27863 0.28066 Eigenvalues --- 0.36257 0.39910 0.40453 0.43409 0.45908 Eigenvalues --- 0.51188 0.63946 0.65804 0.69674 0.73460 Eigenvalues --- 2.46677 Eigenvectors required to have negative eigenvalues: R14 D36 A11 A20 A22 1 -0.39705 0.25557 -0.25163 -0.21874 0.21403 A23 D12 D11 D10 D9 1 -0.20211 0.19734 0.19124 0.18178 0.17567 RFO step: Lambda0=7.481621032D-04 Lambda=-9.91335678D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07728194 RMS(Int)= 0.00238717 Iteration 2 RMS(Cart)= 0.00333540 RMS(Int)= 0.00021038 Iteration 3 RMS(Cart)= 0.00000571 RMS(Int)= 0.00021037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54675 -0.00088 0.00000 0.00016 0.00013 2.54688 R2 2.75402 0.00037 0.00000 0.00048 0.00062 2.75465 R3 2.05702 -0.00004 0.00000 -0.00010 -0.00010 2.05693 R4 2.78181 0.00070 0.00000 -0.00029 -0.00045 2.78136 R5 2.05973 -0.00007 0.00000 -0.00017 -0.00017 2.05956 R6 2.80704 0.00235 0.00000 0.00030 0.00015 2.80719 R7 2.54390 -0.00390 0.00000 0.00110 0.00110 2.54501 R8 2.78146 0.00075 0.00000 -0.00137 -0.00133 2.78013 R9 2.54160 -0.00090 0.00000 -0.00005 -0.00005 2.54155 R10 2.54639 -0.00045 0.00000 0.00065 0.00082 2.54721 R11 2.05945 -0.00003 0.00000 -0.00043 -0.00043 2.05903 R12 2.05716 0.00000 0.00000 -0.00013 -0.00013 2.05702 R13 2.67498 -0.00325 0.00000 -0.00110 -0.00110 2.67388 R14 5.63648 0.00273 0.00000 0.15959 0.15959 5.79607 R15 2.66616 -0.00272 0.00000 -0.00121 -0.00121 2.66495 R16 2.03726 -0.00007 0.00000 -0.00112 -0.00112 2.03614 R17 2.05196 -0.00029 0.00000 0.00108 0.00108 2.05304 R18 2.05332 -0.00026 0.00000 0.00075 0.00075 2.05407 R19 2.03949 -0.00036 0.00000 -0.00085 -0.00085 2.03865 A1 2.10625 -0.00005 0.00000 -0.00013 -0.00064 2.10561 A2 2.12903 0.00002 0.00000 0.00000 0.00020 2.12923 A3 2.04788 0.00002 0.00000 0.00004 0.00024 2.04812 A4 2.13031 0.00037 0.00000 -0.00133 -0.00210 2.12822 A5 2.12142 -0.00025 0.00000 0.00051 0.00089 2.12231 A6 2.03144 -0.00012 0.00000 0.00084 0.00121 2.03266 A7 2.04350 -0.00007 0.00000 -0.00447 -0.00537 2.03813 A8 2.10045 -0.00146 0.00000 0.00284 0.00328 2.10374 A9 2.13908 0.00153 0.00000 0.00151 0.00195 2.14103 A10 2.04603 -0.00108 0.00000 0.00136 0.00059 2.04661 A11 2.13250 0.00365 0.00000 -0.00611 -0.00582 2.12668 A12 2.10459 -0.00257 0.00000 0.00452 0.00480 2.10939 A13 2.13003 0.00058 0.00000 -0.00262 -0.00300 2.12703 A14 2.03177 -0.00029 0.00000 0.00096 0.00115 2.03292 A15 2.12134 -0.00029 0.00000 0.00170 0.00189 2.12323 A16 2.10577 0.00026 0.00000 -0.00037 -0.00065 2.10512 A17 2.04820 -0.00014 0.00000 0.00007 0.00020 2.04840 A18 2.12919 -0.00012 0.00000 0.00025 0.00037 2.12956 A19 1.75242 0.00220 0.00000 0.01502 0.01502 1.76744 A20 2.35028 0.00300 0.00000 0.01172 0.01172 2.36200 A21 1.96790 0.00162 0.00000 -0.01264 -0.01256 1.95535 A22 2.16145 -0.00117 0.00000 0.01812 0.01809 2.17954 A23 2.14446 0.00142 0.00000 -0.00985 -0.01005 2.13441 A24 1.98559 -0.00081 0.00000 0.00297 0.00283 1.98842 A25 0.61481 0.00029 0.00000 -0.02122 -0.02133 0.59348 A26 1.97670 -0.00025 0.00000 -0.00777 -0.00765 1.96905 A27 2.15520 0.00004 0.00000 -0.00063 -0.00063 2.15456 A28 2.15434 0.00008 0.00000 -0.00050 -0.00050 2.15385 A29 1.97336 -0.00009 0.00000 0.00108 0.00108 1.97444 D1 -0.02216 0.00010 0.00000 -0.03086 -0.03091 -0.05307 D2 3.12469 0.00003 0.00000 -0.03386 -0.03393 3.09076 D3 3.12757 0.00011 0.00000 -0.01594 -0.01595 3.11162 D4 -0.00876 0.00004 0.00000 -0.01894 -0.01898 -0.02774 D5 -0.03145 0.00004 0.00000 -0.03416 -0.03416 -0.06561 D6 3.11858 0.00003 0.00000 -0.02736 -0.02736 3.09122 D7 3.10238 0.00003 0.00000 -0.04841 -0.04844 3.05394 D8 -0.03079 0.00002 0.00000 -0.04161 -0.04164 -0.07242 D9 0.08838 -0.00018 0.00000 0.08537 0.08527 0.17365 D10 -3.03539 -0.00031 0.00000 0.09258 0.09251 -2.94288 D11 -3.05822 -0.00011 0.00000 0.08822 0.08815 -2.97007 D12 0.10120 -0.00023 0.00000 0.09543 0.09538 0.19659 D13 -0.10110 0.00017 0.00000 -0.07702 -0.07699 -0.17809 D14 3.05277 -0.00016 0.00000 -0.05547 -0.05550 2.99726 D15 3.02224 0.00027 0.00000 -0.08439 -0.08438 2.93785 D16 -0.10708 -0.00007 0.00000 -0.06283 -0.06289 -0.16997 D17 3.14101 -0.00072 0.00000 -0.00488 -0.00491 3.13610 D18 -0.02819 0.00060 0.00000 -0.00701 -0.00704 -0.03524 D19 0.01826 -0.00083 0.00000 0.00280 0.00283 0.02109 D20 3.13224 0.00049 0.00000 0.00067 0.00070 3.13294 D21 0.05410 0.00001 0.00000 0.01776 0.01778 0.07188 D22 -3.09654 -0.00004 0.00000 0.02443 0.02445 -3.07208 D23 -3.09956 0.00038 0.00000 -0.00351 -0.00357 -3.10313 D24 0.03299 0.00034 0.00000 0.00316 0.00311 0.03610 D25 0.62812 0.00115 0.00000 0.00072 0.00077 0.62890 D26 3.13857 0.00037 0.00000 0.01461 0.01462 -3.12999 D27 -0.04214 0.00018 0.00000 0.03124 0.03118 -0.01096 D28 -2.50079 0.00079 0.00000 0.02301 0.02306 -2.47773 D29 0.00965 0.00001 0.00000 0.03690 0.03691 0.04657 D30 3.11213 -0.00018 0.00000 0.05353 0.05347 -3.11759 D31 0.01339 -0.00013 0.00000 0.03936 0.03936 0.05275 D32 -3.13703 -0.00012 0.00000 0.03224 0.03223 -3.10479 D33 -3.11870 -0.00008 0.00000 0.03236 0.03235 -3.08635 D34 0.01406 -0.00007 0.00000 0.02524 0.02523 0.03929 D35 1.54097 -0.00022 0.00000 -0.10296 -0.10296 1.43801 D36 1.58663 -0.00060 0.00000 0.10551 0.10537 1.69199 D37 -0.98986 0.00035 0.00000 0.08658 0.08652 -0.90333 D38 -2.68532 -0.00040 0.00000 0.10993 0.11013 -2.57519 Item Value Threshold Converged? Maximum Force 0.003901 0.000450 NO RMS Force 0.001088 0.000300 NO Maximum Displacement 0.270357 0.001800 NO RMS Displacement 0.077182 0.001200 NO Predicted change in Energy=-1.797913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.982195 1.653376 0.630794 2 6 0 -1.849306 1.241977 1.233912 3 6 0 -0.624650 2.058370 1.230300 4 6 0 -0.750983 3.452200 0.732307 5 6 0 -2.015425 3.821815 0.077364 6 6 0 -3.054397 2.966400 0.001798 7 1 0 -3.880138 1.038543 0.609286 8 1 0 -1.792436 0.283369 1.749332 9 1 0 -2.069711 4.825815 -0.342451 10 1 0 -3.978791 3.225166 -0.511460 11 8 0 2.995144 3.010859 0.444243 12 16 0 3.241513 3.282785 -0.922305 13 8 0 3.744023 4.380052 -1.651851 14 6 0 0.257051 4.336613 0.834900 15 1 0 0.215296 5.359989 0.500354 16 1 0 1.208146 4.081943 1.294116 17 6 0 0.548022 1.534648 1.635666 18 1 0 1.480957 2.092309 1.647716 19 1 0 0.651911 0.526929 2.006512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347753 0.000000 3 C 2.466059 1.471833 0.000000 4 C 2.867818 2.518533 1.485504 0.000000 5 C 2.437838 2.832095 2.524530 1.471182 0.000000 6 C 1.457696 2.438028 2.870088 2.464825 1.347928 7 H 1.088478 2.134437 3.467551 3.953794 3.392152 8 H 2.131566 1.089872 2.187177 3.487184 3.919923 9 H 3.441540 3.921402 3.495783 2.186542 1.089591 10 H 2.183683 3.393238 3.955427 3.466590 2.134833 11 O 6.132385 5.217395 3.824661 3.783019 5.089013 12 S 6.618280 5.893268 4.591309 4.325097 5.378223 13 O 7.608366 7.032814 5.725584 5.172059 6.039292 14 C 4.211192 3.764668 2.474698 1.344933 2.450107 15 H 4.896932 4.664623 3.484110 2.151082 2.742447 16 H 4.888445 4.173373 2.730945 2.133165 3.455367 17 C 3.672369 2.448314 1.346760 2.486056 3.772359 18 H 4.598534 3.461928 2.146851 2.769265 4.204982 19 H 4.045765 2.713723 2.139492 3.485531 4.657528 6 7 8 9 10 6 C 0.000000 7 H 2.183465 0.000000 8 H 3.441667 2.495695 0.000000 9 H 2.132027 4.304286 5.008618 0.000000 10 H 1.088531 2.459089 4.306448 2.497044 0.000000 11 O 6.065862 7.154493 5.662453 5.437437 7.042377 12 S 6.371228 7.622356 6.440092 5.561140 7.232213 13 O 7.138030 8.625906 7.681356 5.976014 7.891521 14 C 3.679298 5.295706 4.633073 2.653167 4.581524 15 H 4.082734 5.954775 5.600268 2.493375 4.813690 16 H 4.591710 5.968410 4.862086 3.738455 5.558641 17 C 4.206763 4.572546 2.656381 4.647284 5.287725 18 H 4.903316 5.561483 3.741349 4.903066 5.979486 19 H 4.868944 4.770059 2.469878 5.604042 5.921493 11 12 13 14 15 11 O 0.000000 12 S 1.414954 0.000000 13 O 2.613259 1.410230 0.000000 14 C 3.067147 3.620129 4.283081 0.000000 15 H 3.639934 3.936588 4.247844 1.077480 0.000000 16 H 2.250082 3.112195 3.898495 1.086425 1.802557 17 C 3.096303 4.105373 5.396157 2.928634 4.004106 18 H 2.141225 3.334936 4.608946 2.682445 3.687284 19 H 3.755174 4.783174 6.147466 4.005282 5.081104 16 17 18 19 16 H 0.000000 17 C 2.653513 0.000000 18 H 2.039142 1.086968 0.000000 19 H 3.668110 1.078805 1.807337 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 -3.569071 -0.143146 -0.693961 2 6 0 -2.740843 -1.146974 -0.343522 3 6 0 -1.405005 -0.893445 0.219997 4 6 0 -1.093590 0.508770 0.598858 5 6 0 -2.042233 1.548857 0.171456 6 6 0 -3.191835 1.245957 -0.463819 7 1 0 -4.546107 -0.329303 -1.136148 8 1 0 -3.026296 -2.191727 -0.465295 9 1 0 -1.768103 2.578899 0.397454 10 1 0 -3.879320 2.015216 -0.810955 11 8 0 2.414516 -0.895433 0.418197 12 16 0 3.046307 -0.048135 -0.522559 13 8 0 3.943147 1.037804 -0.450711 14 6 0 0.026498 0.830483 1.270236 15 1 0 0.295528 1.827420 1.577973 16 1 0 0.753498 0.084011 1.577755 17 6 0 -0.514846 -1.895936 0.348022 18 1 0 0.484962 -1.761327 0.752700 19 1 0 -0.730838 -2.919382 0.083964 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0467865 0.4202394 0.3791994 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 316.5233233030 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005039 0.001444 0.000489 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143262466506E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9996 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 0.000393883 -0.000657968 0.000987695 2 6 -0.001161419 -0.000585934 -0.000138978 3 6 0.003892007 -0.002636211 0.001446781 4 6 0.004254620 0.002657748 -0.002006848 5 6 -0.001471675 -0.000293510 0.000060243 6 6 0.000425652 0.001129055 -0.000145931 7 1 0.000041714 0.000080255 -0.000005492 8 1 0.000288331 -0.000359695 -0.000887512 9 1 0.000206659 -0.000254077 -0.000482034 10 1 -0.000188987 0.000203029 0.000502334 11 8 0.001982039 0.000502846 -0.004823481 12 16 0.001369212 0.002139180 0.002899802 13 8 -0.001188658 -0.002634126 0.000762251 14 6 -0.001571867 -0.000707710 0.001732017 15 1 -0.001288754 -0.000646599 -0.000765490 16 1 -0.000315638 0.001023181 0.000752324 17 6 -0.005760578 0.001697629 0.001518255 18 1 -0.000103045 -0.000646915 -0.000702149 19 1 0.000196505 -0.000010178 -0.000703788 ------------------------------------------------------------------- Cartesian Forces: Max 0.005760578 RMS 0.001693562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005837296 RMS 0.001459478 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 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05239 0.00090 0.00185 0.00443 0.00910 Eigenvalues --- 0.01066 0.01679 0.01912 0.02077 0.02308 Eigenvalues --- 0.02339 0.02789 0.03017 0.03100 0.03370 Eigenvalues --- 0.04330 0.05983 0.06143 0.08350 0.09738 Eigenvalues --- 0.10299 0.10615 0.10939 0.11145 0.11208 Eigenvalues --- 0.12329 0.14630 0.14848 0.15037 0.16510 Eigenvalues --- 0.17073 0.22006 0.26036 0.26256 0.26429 Eigenvalues --- 0.26651 0.27455 0.27627 0.27862 0.28065 Eigenvalues --- 0.36241 0.39915 0.40427 0.43374 0.45905 Eigenvalues --- 0.51190 0.63897 0.65805 0.69660 0.73462 Eigenvalues --- 2.45390 Eigenvectors required to have negative eigenvalues: R14 D35 A11 A20 A22 1 -0.60909 0.25826 -0.24789 -0.23222 0.20594 D36 A23 A12 D23 R13 1 0.20238 -0.20030 0.16947 -0.15252 0.13986 RFO step: Lambda0=1.572331824D-03 Lambda=-1.05843761D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05288644 RMS(Int)= 0.00238961 Iteration 2 RMS(Cart)= 0.00342580 RMS(Int)= 0.00007666 Iteration 3 RMS(Cart)= 0.00003503 RMS(Int)= 0.00007219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54688 -0.00101 0.00000 0.00067 0.00070 2.54758 R2 2.75465 0.00023 0.00000 -0.00110 -0.00104 2.75361 R3 2.05693 -0.00008 0.00000 0.00011 0.00011 2.05703 R4 2.78136 0.00095 0.00000 -0.00157 -0.00161 2.77975 R5 2.05956 -0.00009 0.00000 0.00007 0.00007 2.05963 R6 2.80719 0.00302 0.00000 -0.00171 -0.00177 2.80542 R7 2.54501 -0.00531 0.00000 0.00373 0.00373 2.54874 R8 2.78013 0.00116 0.00000 -0.00132 -0.00135 2.77878 R9 2.54155 -0.00093 0.00000 0.00192 0.00192 2.54347 R10 2.54721 -0.00078 0.00000 0.00043 0.00047 2.54768 R11 2.05903 -0.00006 0.00000 -0.00013 -0.00013 2.05890 R12 2.05702 -0.00003 0.00000 0.00019 0.00019 2.05721 R13 2.67388 -0.00360 0.00000 0.00730 0.00730 2.68118 R14 5.79607 0.00208 0.00000 -0.18349 -0.18349 5.61257 R15 2.66495 -0.00287 0.00000 0.00458 0.00458 2.66952 R16 2.03614 -0.00033 0.00000 -0.00053 -0.00053 2.03561 R17 2.05304 -0.00020 0.00000 0.00124 0.00124 2.05428 R18 2.05407 -0.00043 0.00000 -0.00009 -0.00009 2.05398 R19 2.03865 -0.00021 0.00000 -0.00003 -0.00003 2.03862 A1 2.10561 -0.00007 0.00000 0.00040 0.00032 2.10593 A2 2.12923 0.00007 0.00000 -0.00039 -0.00035 2.12888 A3 2.04812 0.00000 0.00000 0.00004 0.00008 2.04820 A4 2.12822 0.00038 0.00000 0.00046 0.00028 2.12849 A5 2.12231 -0.00019 0.00000 -0.00049 -0.00040 2.12191 A6 2.03266 -0.00019 0.00000 0.00003 0.00012 2.03278 A7 2.03813 0.00024 0.00000 0.00349 0.00320 2.04134 A8 2.10374 -0.00241 0.00000 0.00108 0.00121 2.10495 A9 2.14103 0.00217 0.00000 -0.00471 -0.00457 2.13646 A10 2.04661 -0.00190 0.00000 0.00250 0.00223 2.04884 A11 2.12668 0.00584 0.00000 -0.00533 -0.00520 2.12149 A12 2.10939 -0.00392 0.00000 0.00264 0.00277 2.11216 A13 2.12703 0.00114 0.00000 -0.00024 -0.00041 2.12663 A14 2.03292 -0.00057 0.00000 0.00050 0.00058 2.03350 A15 2.12323 -0.00057 0.00000 -0.00027 -0.00019 2.12304 A16 2.10512 0.00030 0.00000 0.00111 0.00104 2.10616 A17 2.04840 -0.00016 0.00000 -0.00036 -0.00032 2.04808 A18 2.12956 -0.00014 0.00000 -0.00078 -0.00074 2.12882 A19 1.76744 0.00182 0.00000 -0.03331 -0.03331 1.73413 A20 2.36200 0.00224 0.00000 -0.02075 -0.02075 2.34126 A21 1.95535 0.00330 0.00000 0.00411 0.00424 1.95958 A22 2.17954 -0.00302 0.00000 -0.00675 -0.00681 2.17274 A23 2.13441 0.00282 0.00000 -0.00360 -0.00380 2.13060 A24 1.98842 -0.00079 0.00000 0.00262 0.00257 1.99099 A25 0.59348 0.00041 0.00000 0.01751 0.01756 0.61104 A26 1.96905 0.00018 0.00000 0.00992 0.00994 1.97899 A27 2.15456 0.00025 0.00000 -0.00010 -0.00011 2.15446 A28 2.15385 -0.00001 0.00000 0.00077 0.00076 2.15461 A29 1.97444 -0.00021 0.00000 -0.00087 -0.00088 1.97356 D1 -0.05307 0.00033 0.00000 0.00152 0.00152 -0.05154 D2 3.09076 0.00034 0.00000 0.00009 0.00010 3.09086 D3 3.11162 0.00024 0.00000 -0.00123 -0.00124 3.11038 D4 -0.02774 0.00025 0.00000 -0.00266 -0.00266 -0.03040 D5 -0.06561 0.00016 0.00000 0.01962 0.01961 -0.04599 D6 3.09122 0.00015 0.00000 0.02123 0.02122 3.11244 D7 3.05394 0.00025 0.00000 0.02225 0.02225 3.07618 D8 -0.07242 0.00024 0.00000 0.02386 0.02386 -0.04856 D9 0.17365 -0.00057 0.00000 -0.03624 -0.03625 0.13740 D10 -2.94288 -0.00065 0.00000 -0.03004 -0.03003 -2.97291 D11 -2.97007 -0.00057 0.00000 -0.03488 -0.03489 -3.00496 D12 0.19659 -0.00066 0.00000 -0.02868 -0.02867 0.16792 D13 -0.17809 0.00051 0.00000 0.04974 0.04976 -0.12833 D14 2.99726 -0.00017 0.00000 0.05593 0.05594 3.05321 D15 2.93785 0.00052 0.00000 0.04349 0.04352 2.98137 D16 -0.16997 -0.00015 0.00000 0.04969 0.04969 -0.12028 D17 3.13610 -0.00068 0.00000 0.01044 0.01043 -3.13665 D18 -0.03524 0.00062 0.00000 0.00148 0.00148 -0.03376 D19 0.02109 -0.00074 0.00000 0.01688 0.01688 0.03797 D20 3.13294 0.00056 0.00000 0.00792 0.00792 3.14086 D21 0.07188 0.00004 0.00000 -0.03183 -0.03182 0.04006 D22 -3.07208 -0.00014 0.00000 -0.03662 -0.03662 -3.10870 D23 -3.10313 0.00090 0.00000 -0.03812 -0.03812 -3.14125 D24 0.03610 0.00073 0.00000 -0.04292 -0.04292 -0.00683 D25 0.62890 0.00139 0.00000 -0.01499 -0.01499 0.61391 D26 -3.12999 0.00053 0.00000 -0.01359 -0.01360 3.13960 D27 -0.01096 -0.00032 0.00000 -0.03865 -0.03863 -0.04960 D28 -2.47773 0.00064 0.00000 -0.00856 -0.00857 -2.48630 D29 0.04657 -0.00022 0.00000 -0.00716 -0.00718 0.03939 D30 -3.11759 -0.00106 0.00000 -0.03222 -0.03222 3.13338 D31 0.05275 -0.00042 0.00000 -0.00327 -0.00328 0.04947 D32 -3.10479 -0.00041 0.00000 -0.00495 -0.00496 -3.10975 D33 -3.08635 -0.00023 0.00000 0.00177 0.00177 -3.08458 D34 0.03929 -0.00022 0.00000 0.00009 0.00009 0.03938 D35 1.43801 -0.00015 0.00000 0.19080 0.19080 1.62881 D36 1.69199 -0.00090 0.00000 -0.02347 -0.02354 1.66846 D37 -0.90333 0.00090 0.00000 -0.02110 -0.02116 -0.92449 D38 -2.57519 -0.00070 0.00000 -0.04046 -0.04034 -2.61553 Item Value Threshold Converged? Maximum Force 0.005837 0.000450 NO RMS Force 0.001459 0.000300 NO Maximum Displacement 0.265506 0.001800 NO RMS Displacement 0.054035 0.001200 NO Predicted change in Energy= 2.425028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958002 1.644060 0.594883 2 6 0 -1.825857 1.231594 1.199496 3 6 0 -0.615335 2.066419 1.238131 4 6 0 -0.742071 3.459178 0.740038 5 6 0 -2.011269 3.835899 0.100117 6 6 0 -3.043631 2.973997 0.005633 7 1 0 -3.844878 1.015189 0.541228 8 1 0 -1.760543 0.258389 1.685814 9 1 0 -2.077310 4.851623 -0.288472 10 1 0 -3.973622 3.240955 -0.493335 11 8 0 2.916892 3.024867 0.445516 12 16 0 3.101013 3.274674 -0.938948 13 8 0 3.744377 4.292208 -1.678064 14 6 0 0.277813 4.333300 0.825574 15 1 0 0.238513 5.352302 0.478524 16 1 0 1.220606 4.075579 1.301456 17 6 0 0.555303 1.558642 1.675002 18 1 0 1.475718 2.134416 1.727100 19 1 0 0.666310 0.549867 2.040842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348124 0.000000 3 C 2.465815 1.470983 0.000000 4 C 2.868112 2.519489 1.484566 0.000000 5 C 2.438290 2.832917 2.524831 1.470469 0.000000 6 C 1.457148 2.438084 2.870431 2.464128 1.348175 7 H 1.088535 2.134618 3.467089 3.954746 3.393097 8 H 2.131694 1.089907 2.186525 3.489530 3.921209 9 H 3.441569 3.921976 3.496463 2.186229 1.089522 10 H 2.183066 3.393539 3.956716 3.465797 2.134707 11 O 6.036830 5.126206 3.744795 3.696401 5.006380 12 S 6.459350 5.746405 4.473343 4.197897 5.246910 13 O 7.556511 6.976763 5.697843 5.164240 6.041325 14 C 4.213755 3.766408 2.471167 1.345946 2.452263 15 H 4.897173 4.664940 3.478949 2.147989 2.739377 16 H 4.885928 4.168883 2.722391 2.132427 3.456252 17 C 3.676583 2.450100 1.348735 2.483823 3.775375 18 H 4.602199 3.463214 2.148538 2.765479 4.207279 19 H 4.052615 2.717261 2.141702 3.484210 4.661958 6 7 8 9 10 6 C 0.000000 7 H 2.183069 0.000000 8 H 3.441490 2.495451 0.000000 9 H 2.132078 4.304756 5.009585 0.000000 10 H 1.088631 2.457830 4.306055 2.496442 0.000000 11 O 5.976949 7.054750 5.574059 5.368224 6.957536 12 S 6.224090 7.452624 6.294607 5.452057 7.088735 13 O 7.116852 8.559258 7.608647 6.011319 7.878847 14 C 3.681304 5.299745 4.636788 2.656381 4.583387 15 H 4.080739 5.957228 5.603724 2.490381 4.810860 16 H 4.590900 5.966830 4.858592 3.742508 5.558586 17 C 4.212167 4.576284 2.655921 4.650764 5.295566 18 H 4.908448 5.564863 3.740931 4.906093 5.987492 19 H 4.876695 4.776629 2.469943 5.608767 5.932367 11 12 13 14 15 11 O 0.000000 12 S 1.418818 0.000000 13 O 2.607771 1.412651 0.000000 14 C 2.970046 3.493521 4.276325 0.000000 15 H 3.548487 3.810469 4.250383 1.077197 0.000000 16 H 2.171178 3.032621 3.910739 1.087080 1.808797 17 C 3.039499 4.032139 5.374535 2.915005 3.990461 18 H 2.124228 3.324092 4.625799 2.661355 3.666662 19 H 3.706186 4.715030 6.108181 3.992765 5.068258 16 17 18 19 16 H 0.000000 17 C 2.630045 0.000000 18 H 2.003588 1.086920 0.000000 19 H 3.644802 1.078790 1.806758 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 -3.514503 -0.127899 -0.732499 2 6 0 -2.691852 -1.139118 -0.388814 3 6 0 -1.377356 -0.898633 0.226049 4 6 0 -1.063865 0.498017 0.619785 5 6 0 -2.014564 1.544444 0.215505 6 6 0 -3.153061 1.254270 -0.445706 7 1 0 -4.474939 -0.304219 -1.213520 8 1 0 -2.967793 -2.180529 -0.553786 9 1 0 -1.754671 2.567806 0.484285 10 1 0 -3.844065 2.029794 -0.771579 11 8 0 2.361851 -0.877346 0.429444 12 16 0 2.940675 -0.009901 -0.532609 13 8 0 3.957953 0.969281 -0.488652 14 6 0 0.067833 0.806561 1.279808 15 1 0 0.343128 1.801849 1.586350 16 1 0 0.778776 0.046313 1.593377 17 6 0 -0.496993 -1.908501 0.381662 18 1 0 0.483734 -1.783910 0.833376 19 1 0 -0.707240 -2.929024 0.102166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0415569 0.4324938 0.3910837 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 317.7026768840 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003793 -0.001167 0.000899 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.135870655656E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9996 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 0.000665583 -0.001031284 0.000976792 2 6 -0.001402660 -0.000584253 -0.000263825 3 6 0.006025293 -0.003839603 0.002037274 4 6 0.005270473 0.002958974 -0.002114299 5 6 -0.001582945 -0.000341549 -0.000015349 6 6 0.000443462 0.001456092 -0.000161214 7 1 0.000010905 0.000126881 0.000136042 8 1 0.000257861 -0.000322258 -0.000831319 9 1 0.000261619 -0.000261728 -0.000645698 10 1 -0.000163112 0.000164178 0.000413077 11 8 0.002847158 0.000412662 -0.007655324 12 16 0.002969096 0.002630242 0.004644091 13 8 -0.002304128 -0.003414691 0.001107298 14 6 -0.004317681 -0.000006193 0.002913432 15 1 -0.000648726 -0.000485114 -0.000583183 16 1 -0.000232434 0.001487532 0.000033831 17 6 -0.008178802 0.001742817 0.001827265 18 1 -0.000001844 -0.000699168 -0.000996101 19 1 0.000080883 0.000006464 -0.000822791 ------------------------------------------------------------------- Cartesian Forces: Max 0.008178802 RMS 0.002427493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008181741 RMS 0.002030517 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 12 13 14 15 16 17 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 --- -0.02583 0.00080 0.00293 0.00659 0.01014 Eigenvalues --- 0.01101 0.01749 0.01916 0.02077 0.02315 Eigenvalues --- 0.02343 0.02803 0.03017 0.03097 0.03529 Eigenvalues --- 0.04324 0.06015 0.06271 0.08370 0.09744 Eigenvalues --- 0.10311 0.10627 0.10939 0.11146 0.11210 Eigenvalues --- 0.12685 0.14665 0.14853 0.15058 0.16565 Eigenvalues --- 0.17089 0.22293 0.26042 0.26260 0.26450 Eigenvalues --- 0.26658 0.27473 0.27628 0.27863 0.28065 Eigenvalues --- 0.36701 0.39976 0.40471 0.43504 0.45910 Eigenvalues --- 0.51205 0.63918 0.65861 0.69671 0.73476 Eigenvalues --- 2.46408 Eigenvectors required to have negative eigenvalues: D35 R14 D37 D38 A19 1 0.59151 0.26630 0.24873 0.22666 -0.22209 A22 A11 D24 A23 D12 1 -0.18819 0.18803 -0.15353 0.14963 0.14538 RFO step: Lambda0=1.370912578D-03 Lambda=-3.78689481D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05982733 RMS(Int)= 0.00989705 Iteration 2 RMS(Cart)= 0.01470745 RMS(Int)= 0.00061412 Iteration 3 RMS(Cart)= 0.00074256 RMS(Int)= 0.00012540 Iteration 4 RMS(Cart)= 0.00000184 RMS(Int)= 0.00012540 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54758 -0.00137 0.00000 -0.00250 -0.00252 2.54507 R2 2.75361 0.00025 0.00000 0.00220 0.00214 2.75576 R3 2.05703 -0.00009 0.00000 -0.00024 -0.00024 2.05679 R4 2.77975 0.00114 0.00000 0.00478 0.00481 2.78457 R5 2.05963 -0.00007 0.00000 -0.00012 -0.00012 2.05951 R6 2.80542 0.00454 0.00000 0.00511 0.00516 2.81058 R7 2.54874 -0.00742 0.00000 -0.01095 -0.01095 2.53779 R8 2.77878 0.00138 0.00000 0.00595 0.00597 2.78475 R9 2.54347 -0.00084 0.00000 -0.00523 -0.00523 2.53824 R10 2.54768 -0.00099 0.00000 -0.00264 -0.00267 2.54501 R11 2.05890 -0.00003 0.00000 0.00054 0.00054 2.05944 R12 2.05721 -0.00001 0.00000 -0.00014 -0.00014 2.05708 R13 2.68118 -0.00566 0.00000 -0.01765 -0.01765 2.66353 R14 5.61257 0.00353 0.00000 0.19837 0.19837 5.81094 R15 2.66952 -0.00409 0.00000 -0.01141 -0.01141 2.65812 R16 2.03561 -0.00025 0.00000 0.00291 0.00291 2.03851 R17 2.05428 -0.00054 0.00000 -0.00430 -0.00430 2.04999 R18 2.05398 -0.00042 0.00000 -0.00081 -0.00081 2.05317 R19 2.03862 -0.00028 0.00000 0.00023 0.00023 2.03884 A1 2.10593 -0.00005 0.00000 -0.00019 -0.00046 2.10547 A2 2.12888 0.00004 0.00000 0.00110 0.00119 2.13007 A3 2.04820 0.00001 0.00000 -0.00066 -0.00057 2.04763 A4 2.12849 0.00070 0.00000 0.00293 0.00278 2.13127 A5 2.12191 -0.00038 0.00000 -0.00074 -0.00066 2.12125 A6 2.03278 -0.00032 0.00000 -0.00220 -0.00212 2.03066 A7 2.04134 -0.00001 0.00000 0.00144 0.00129 2.04262 A8 2.10495 -0.00368 0.00000 -0.00584 -0.00585 2.09910 A9 2.13646 0.00370 0.00000 0.00494 0.00494 2.14140 A10 2.04884 -0.00243 0.00000 -0.00593 -0.00629 2.04255 A11 2.12149 0.00818 0.00000 0.02049 0.02025 2.14173 A12 2.11216 -0.00572 0.00000 -0.01302 -0.01326 2.09890 A13 2.12663 0.00156 0.00000 0.00493 0.00476 2.13139 A14 2.03350 -0.00078 0.00000 -0.00292 -0.00284 2.03066 A15 2.12304 -0.00078 0.00000 -0.00203 -0.00195 2.12109 A16 2.10616 0.00031 0.00000 0.00012 -0.00014 2.10602 A17 2.04808 -0.00015 0.00000 -0.00071 -0.00061 2.04747 A18 2.12882 -0.00016 0.00000 0.00077 0.00087 2.12968 A19 1.73413 0.00258 0.00000 0.05771 0.05771 1.79184 A20 2.34126 0.00322 0.00000 0.04428 0.04428 2.38554 A21 1.95958 0.00385 0.00000 0.00696 0.00698 1.96656 A22 2.17274 -0.00291 0.00000 -0.01848 -0.01859 2.15415 A23 2.13060 0.00333 0.00000 0.02386 0.02375 2.15435 A24 1.99099 -0.00163 0.00000 -0.00017 -0.00026 1.99073 A25 0.61104 0.00050 0.00000 -0.00588 -0.00575 0.60529 A26 1.97899 -0.00044 0.00000 -0.00443 -0.00448 1.97450 A27 2.15446 0.00033 0.00000 -0.00053 -0.00066 2.15379 A28 2.15461 -0.00020 0.00000 0.00174 0.00161 2.15622 A29 1.97356 -0.00009 0.00000 -0.00026 -0.00039 1.97316 D1 -0.05154 0.00024 0.00000 0.03594 0.03600 -0.01554 D2 3.09086 0.00020 0.00000 0.04060 0.04063 3.13150 D3 3.11038 0.00027 0.00000 0.02063 0.02062 3.13100 D4 -0.03040 0.00023 0.00000 0.02528 0.02526 -0.00514 D5 -0.04599 0.00014 0.00000 0.00560 0.00558 -0.04041 D6 3.11244 0.00015 0.00000 -0.00580 -0.00590 3.10655 D7 3.07618 0.00011 0.00000 0.02025 0.02027 3.09646 D8 -0.04856 0.00012 0.00000 0.00885 0.00879 -0.03977 D9 0.13740 -0.00049 0.00000 -0.03626 -0.03628 0.10112 D10 -2.97291 -0.00083 0.00000 -0.05560 -0.05563 -3.02853 D11 -3.00496 -0.00045 0.00000 -0.04069 -0.04069 -3.04565 D12 0.16792 -0.00080 0.00000 -0.06003 -0.06003 0.10788 D13 -0.12833 0.00050 0.00000 -0.00149 -0.00147 -0.12980 D14 3.05321 -0.00016 0.00000 -0.04455 -0.04490 3.00831 D15 2.98137 0.00071 0.00000 0.01802 0.01817 2.99954 D16 -0.12028 0.00005 0.00000 -0.02504 -0.02526 -0.14554 D17 -3.13665 -0.00082 0.00000 -0.02502 -0.02500 3.12153 D18 -0.03376 0.00081 0.00000 0.00743 0.00746 -0.02630 D19 0.03797 -0.00111 0.00000 -0.04537 -0.04539 -0.00742 D20 3.14086 0.00052 0.00000 -0.01291 -0.01293 3.12793 D21 0.04006 -0.00003 0.00000 0.04191 0.04200 0.08206 D22 -3.10870 -0.00008 0.00000 0.03861 0.03872 -3.06998 D23 -3.14125 0.00096 0.00000 0.08554 0.08511 -3.05614 D24 -0.00683 0.00091 0.00000 0.08224 0.08184 0.07501 D25 0.61391 0.00219 0.00000 0.03018 0.03018 0.64409 D26 3.13960 0.00073 0.00000 0.01110 0.01121 -3.13238 D27 -0.04960 0.00015 0.00000 0.03699 0.03713 -0.01247 D28 -2.48630 0.00141 0.00000 -0.01464 -0.01481 -2.50110 D29 0.03939 -0.00005 0.00000 -0.03372 -0.03377 0.00562 D30 3.13338 -0.00063 0.00000 -0.00782 -0.00785 3.12553 D31 0.04947 -0.00031 0.00000 -0.04514 -0.04530 0.00417 D32 -3.10975 -0.00031 0.00000 -0.03322 -0.03329 3.14014 D33 -3.08458 -0.00026 0.00000 -0.04167 -0.04186 -3.12644 D34 0.03938 -0.00026 0.00000 -0.02976 -0.02984 0.00953 D35 1.62881 -0.00029 0.00000 -0.28200 -0.28200 1.34682 D36 1.66846 -0.00112 0.00000 -0.09619 -0.09624 1.57221 D37 -0.92449 0.00092 0.00000 -0.07200 -0.07197 -0.99646 D38 -2.61553 -0.00070 0.00000 -0.06277 -0.06275 -2.67827 Item Value Threshold Converged? Maximum Force 0.008182 0.000450 NO RMS Force 0.002031 0.000300 NO Maximum Displacement 0.309151 0.001800 NO RMS Displacement 0.066883 0.001200 NO Predicted change in Energy=-1.441631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.972664 1.652124 0.607041 2 6 0 -1.831541 1.220631 1.177565 3 6 0 -0.615487 2.051564 1.222839 4 6 0 -0.732688 3.448872 0.727019 5 6 0 -2.002386 3.825985 0.081087 6 6 0 -3.052752 2.985194 0.021295 7 1 0 -3.867368 1.033720 0.565658 8 1 0 -1.758125 0.230889 1.627881 9 1 0 -2.051517 4.830137 -0.339568 10 1 0 -3.990413 3.265906 -0.455097 11 8 0 3.044838 3.104324 0.490370 12 16 0 3.264609 3.236391 -0.895590 13 8 0 3.626938 4.267926 -1.780587 14 6 0 0.256373 4.348957 0.852427 15 1 0 0.180725 5.367254 0.504551 16 1 0 1.205244 4.131558 1.331160 17 6 0 0.537522 1.539519 1.683131 18 1 0 1.467496 2.099953 1.722170 19 1 0 0.635227 0.532253 2.057183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.468815 1.473529 0.000000 4 C 2.874055 2.524981 1.487294 0.000000 5 C 2.437978 2.831841 2.525006 1.473627 0.000000 6 C 1.458283 2.437623 2.873263 2.468955 1.346764 7 H 1.088408 2.134001 3.470249 3.960456 3.392596 8 H 2.130054 1.089846 2.187359 3.495496 3.921346 9 H 3.441562 3.921558 3.496250 2.187421 1.089810 10 H 2.183631 3.392561 3.959827 3.470396 2.133878 11 O 6.191351 5.272533 3.878504 3.800581 5.114956 12 S 6.608433 5.859352 4.576756 4.319305 5.389134 13 O 7.489856 6.916044 5.650752 5.095614 5.945623 14 C 4.214238 3.775119 2.485027 1.343176 2.443452 15 H 4.874070 4.657966 3.484780 2.136354 2.705699 16 H 4.911909 4.209412 2.766435 2.141641 3.456146 17 C 3.673153 2.443306 1.342940 2.484595 3.774335 18 H 4.599900 3.457375 2.142542 2.765993 4.208613 19 H 4.046468 2.707865 2.137457 3.485283 4.659467 6 7 8 9 10 6 C 0.000000 7 H 2.183617 0.000000 8 H 3.441421 2.494347 0.000000 9 H 2.129908 4.304594 5.010990 0.000000 10 H 1.088557 2.457588 4.305026 2.493890 0.000000 11 O 6.116766 7.216070 5.711306 5.444268 7.100337 12 S 6.388492 7.606057 6.374073 5.577668 7.268443 13 O 7.036366 8.492913 7.544152 5.885360 7.796474 14 C 3.674362 5.298894 4.649518 2.641730 4.573599 15 H 4.045136 5.930456 5.603861 2.446209 4.768122 16 H 4.600046 5.992827 4.907628 3.726370 5.561917 17 C 4.212095 4.572487 2.643021 4.650010 5.296662 18 H 4.910119 5.561937 3.729198 4.907965 5.990719 19 H 4.874726 4.769642 2.450154 5.606676 5.931355 11 12 13 14 15 11 O 0.000000 12 S 1.409477 0.000000 13 O 2.617261 1.406615 0.000000 14 C 3.075018 3.652787 4.277855 0.000000 15 H 3.650232 4.001414 4.278640 1.078735 0.000000 16 H 2.268533 3.162392 3.945398 1.084806 1.805510 17 C 3.187150 4.119002 5.383868 2.943137 4.020934 18 H 2.239219 3.372503 4.651087 2.698387 3.716669 19 H 3.857030 4.790082 6.134662 4.020224 5.098478 16 17 18 19 16 H 0.000000 17 C 2.699704 0.000000 18 H 2.085446 1.086490 0.000000 19 H 3.715781 1.078910 1.806264 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 -3.550857 -0.139441 -0.724101 2 6 0 -2.706074 -1.144439 -0.423820 3 6 0 -1.391522 -0.903698 0.196894 4 6 0 -1.081958 0.492766 0.604448 5 6 0 -2.041057 1.536331 0.201117 6 6 0 -3.197521 1.243130 -0.423699 7 1 0 -4.517521 -0.317760 -1.191427 8 1 0 -2.959057 -2.183617 -0.633276 9 1 0 -1.769434 2.563208 0.444902 10 1 0 -3.905491 2.015196 -0.719756 11 8 0 2.473341 -0.847615 0.517010 12 16 0 3.053650 -0.071716 -0.506634 13 8 0 3.835354 1.094827 -0.588384 14 6 0 0.012867 0.816679 1.311951 15 1 0 0.244346 1.824060 1.620608 16 1 0 0.744308 0.089366 1.647830 17 6 0 -0.525229 -1.916489 0.362054 18 1 0 0.463024 -1.793474 0.796433 19 1 0 -0.740026 -2.936245 0.082757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9898711 0.4222670 0.3823820 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 316.3331718938 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002263 0.000704 -0.003527 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150487425506E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9996 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 -0.000053335 -0.000044661 0.000064462 2 6 -0.000032914 -0.000002394 0.000122711 3 6 -0.000129190 -0.000090060 -0.000031337 4 6 0.000193527 -0.000137700 -0.000539376 5 6 -0.000012121 0.000095181 0.000048429 6 6 -0.000064501 0.000030789 0.000013552 7 1 0.000002526 0.000008376 0.000000455 8 1 0.000062751 -0.000058577 -0.000151685 9 1 0.000044559 -0.000041498 -0.000145347 10 1 -0.000031752 0.000032554 0.000080927 11 8 0.000687429 -0.000416881 -0.000434382 12 16 0.000759272 0.000792261 -0.000033391 13 8 -0.000162249 -0.000641865 -0.000117613 14 6 -0.001191734 0.000398667 0.000784722 15 1 0.000220982 0.000055645 -0.000117833 16 1 -0.000203153 0.000012785 0.000169058 17 6 -0.000285273 0.000217791 0.000636296 18 1 0.000030046 -0.000236091 -0.000060874 19 1 0.000165130 0.000025678 -0.000288774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191734 RMS 0.000324649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001457172 RMS 0.000301695 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 15 16 19 20 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 --- -0.01837 0.00067 0.00285 0.00586 0.01026 Eigenvalues --- 0.01109 0.01743 0.01914 0.02078 0.02314 Eigenvalues --- 0.02334 0.02791 0.03015 0.03120 0.03493 Eigenvalues --- 0.04313 0.06012 0.06201 0.08369 0.09710 Eigenvalues --- 0.10311 0.10626 0.10941 0.11146 0.11209 Eigenvalues --- 0.12647 0.14680 0.14858 0.15057 0.16553 Eigenvalues --- 0.17036 0.22266 0.26044 0.26257 0.26450 Eigenvalues --- 0.26658 0.27474 0.27628 0.27862 0.28067 Eigenvalues --- 0.36757 0.39965 0.40478 0.43508 0.45907 Eigenvalues --- 0.51201 0.63941 0.65867 0.69669 0.73478 Eigenvalues --- 2.46371 Eigenvectors required to have negative eigenvalues: D35 D24 A19 D23 D37 1 0.60525 -0.22427 -0.21148 -0.20066 0.18875 A22 A11 D38 R14 D12 1 -0.18008 0.17701 0.17116 0.16650 0.16546 RFO step: Lambda0=1.285367789D-06 Lambda=-2.56416335D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05600225 RMS(Int)= 0.00094286 Iteration 2 RMS(Cart)= 0.00124490 RMS(Int)= 0.00001912 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00001893 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54507 0.00000 0.00000 -0.00038 -0.00038 2.54469 R2 2.75576 0.00003 0.00000 0.00071 0.00072 2.75648 R3 2.05679 -0.00001 0.00000 -0.00021 -0.00021 2.05658 R4 2.78457 0.00004 0.00000 0.00106 0.00106 2.78562 R5 2.05951 -0.00001 0.00000 -0.00010 -0.00010 2.05941 R6 2.81058 0.00022 0.00000 0.00056 0.00055 2.81113 R7 2.53779 0.00002 0.00000 -0.00198 -0.00198 2.53581 R8 2.78475 0.00009 0.00000 0.00214 0.00213 2.78688 R9 2.53824 0.00024 0.00000 -0.00097 -0.00097 2.53726 R10 2.54501 0.00006 0.00000 -0.00046 -0.00045 2.54456 R11 2.05944 0.00002 0.00000 0.00003 0.00003 2.05947 R12 2.05708 0.00000 0.00000 -0.00006 -0.00006 2.05701 R13 2.66353 0.00026 0.00000 -0.00541 -0.00541 2.65811 R14 5.81094 0.00134 0.00000 0.16269 0.16269 5.97363 R15 2.65812 -0.00044 0.00000 -0.00476 -0.00476 2.65336 R16 2.03851 0.00008 0.00000 0.00068 0.00068 2.03919 R17 2.04999 -0.00011 0.00000 -0.00213 -0.00213 2.04785 R18 2.05317 -0.00010 0.00000 -0.00063 -0.00063 2.05253 R19 2.03884 -0.00011 0.00000 0.00033 0.00033 2.03917 A1 2.10547 -0.00002 0.00000 -0.00057 -0.00058 2.10489 A2 2.13007 0.00002 0.00000 0.00062 0.00063 2.13070 A3 2.04763 0.00001 0.00000 -0.00005 -0.00004 2.04759 A4 2.13127 0.00004 0.00000 -0.00002 -0.00005 2.13122 A5 2.12125 -0.00001 0.00000 0.00060 0.00061 2.12186 A6 2.03066 -0.00003 0.00000 -0.00058 -0.00057 2.03009 A7 2.04262 0.00003 0.00000 0.00018 0.00014 2.04276 A8 2.09910 -0.00019 0.00000 -0.00118 -0.00116 2.09794 A9 2.14140 0.00016 0.00000 0.00100 0.00103 2.14242 A10 2.04255 -0.00012 0.00000 -0.00252 -0.00257 2.03998 A11 2.14173 0.00048 0.00000 0.00759 0.00761 2.14934 A12 2.09890 -0.00036 0.00000 -0.00509 -0.00507 2.09383 A13 2.13139 0.00006 0.00000 0.00086 0.00083 2.13222 A14 2.03066 -0.00002 0.00000 -0.00043 -0.00042 2.03024 A15 2.12109 -0.00004 0.00000 -0.00044 -0.00043 2.12066 A16 2.10602 0.00002 0.00000 -0.00002 -0.00003 2.10599 A17 2.04747 -0.00001 0.00000 -0.00021 -0.00020 2.04727 A18 2.12968 -0.00001 0.00000 0.00022 0.00022 2.12991 A19 1.79184 0.00146 0.00000 0.01533 0.01533 1.80717 A20 2.38554 0.00135 0.00000 0.02684 0.02684 2.41238 A21 1.96656 0.00046 0.00000 0.00573 0.00578 1.97234 A22 2.15415 -0.00010 0.00000 -0.00575 -0.00578 2.14837 A23 2.15435 0.00025 0.00000 0.00456 0.00449 2.15884 A24 1.99073 -0.00045 0.00000 0.00469 0.00465 1.99538 A25 0.60529 0.00014 0.00000 -0.02051 -0.02047 0.58482 A26 1.97450 -0.00015 0.00000 0.00140 0.00144 1.97594 A27 2.15379 0.00017 0.00000 0.00254 0.00253 2.15632 A28 2.15622 0.00003 0.00000 0.00055 0.00054 2.15675 A29 1.97316 -0.00020 0.00000 -0.00304 -0.00306 1.97010 D1 -0.01554 0.00006 0.00000 -0.00213 -0.00212 -0.01766 D2 3.13150 0.00006 0.00000 -0.00024 -0.00023 3.13127 D3 3.13100 0.00004 0.00000 -0.00240 -0.00239 3.12861 D4 -0.00514 0.00004 0.00000 -0.00050 -0.00050 -0.00564 D5 -0.04041 0.00003 0.00000 -0.00469 -0.00469 -0.04510 D6 3.10655 0.00002 0.00000 -0.00392 -0.00393 3.10262 D7 3.09646 0.00005 0.00000 -0.00443 -0.00443 3.09203 D8 -0.03977 0.00003 0.00000 -0.00367 -0.00367 -0.04344 D9 0.10112 -0.00009 0.00000 0.01456 0.01457 0.11569 D10 -3.02853 -0.00010 0.00000 0.01453 0.01454 -3.01400 D11 -3.04565 -0.00010 0.00000 0.01276 0.01277 -3.03288 D12 0.10788 -0.00011 0.00000 0.01274 0.01274 0.12062 D13 -0.12980 0.00006 0.00000 -0.01965 -0.01965 -0.14944 D14 3.00831 -0.00007 0.00000 -0.02586 -0.02587 2.98244 D15 2.99954 0.00006 0.00000 -0.01964 -0.01963 2.97991 D16 -0.14554 -0.00006 0.00000 -0.02585 -0.02586 -0.17140 D17 3.12153 -0.00011 0.00000 -0.00831 -0.00831 3.11322 D18 -0.02630 0.00025 0.00000 0.00287 0.00287 -0.02344 D19 -0.00742 -0.00012 0.00000 -0.00833 -0.00833 -0.01576 D20 3.12793 0.00025 0.00000 0.00285 0.00284 3.13077 D21 0.08206 0.00003 0.00000 0.01405 0.01406 0.09611 D22 -3.06998 0.00002 0.00000 0.01190 0.01191 -3.05807 D23 -3.05614 0.00015 0.00000 0.02007 0.02005 -3.03609 D24 0.07501 0.00014 0.00000 0.01792 0.01790 0.09291 D25 0.64409 0.00034 0.00000 -0.01401 -0.01400 0.63008 D26 -3.13238 0.00006 0.00000 -0.00420 -0.00421 -3.13658 D27 -0.01247 -0.00004 0.00000 0.00851 0.00852 -0.00395 D28 -2.50110 0.00022 0.00000 -0.02041 -0.02041 -2.52151 D29 0.00562 -0.00007 0.00000 -0.01060 -0.01061 -0.00499 D30 3.12553 -0.00016 0.00000 0.00211 0.00211 3.12764 D31 0.00417 -0.00008 0.00000 -0.00178 -0.00179 0.00238 D32 3.14014 -0.00006 0.00000 -0.00258 -0.00258 3.13756 D33 -3.12644 -0.00007 0.00000 0.00048 0.00047 -3.12597 D34 0.00953 -0.00005 0.00000 -0.00032 -0.00032 0.00921 D35 1.34682 -0.00005 0.00000 -0.10577 -0.10577 1.24105 D36 1.57221 -0.00010 0.00000 0.07439 0.07439 1.64660 D37 -0.99646 0.00007 0.00000 0.06960 0.06954 -0.92692 D38 -2.67827 -0.00034 0.00000 0.07961 0.07967 -2.59861 Item Value Threshold Converged? Maximum Force 0.001457 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.272706 0.001800 NO RMS Displacement 0.056298 0.001200 NO Predicted change in Energy=-1.353474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002009 1.657455 0.645556 2 6 0 -1.855786 1.224394 1.204072 3 6 0 -0.630163 2.043361 1.212922 4 6 0 -0.745696 3.438996 0.711154 5 6 0 -2.020832 3.814582 0.072513 6 6 0 -3.078476 2.981873 0.039115 7 1 0 -3.903273 1.047674 0.628819 8 1 0 -1.783636 0.241805 1.669858 9 1 0 -2.067523 4.812297 -0.363496 10 1 0 -4.019895 3.262728 -0.429646 11 8 0 3.119880 3.086433 0.496568 12 16 0 3.408919 3.278437 -0.866572 13 8 0 3.719225 4.339936 -1.731685 14 6 0 0.238807 4.344606 0.826762 15 1 0 0.152371 5.358090 0.466452 16 1 0 1.193704 4.137947 1.295613 17 6 0 0.527378 1.521425 1.646924 18 1 0 1.466741 2.066668 1.653147 19 1 0 0.624295 0.514449 2.022459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346591 0.000000 3 C 2.469105 1.474089 0.000000 4 C 2.875611 2.525812 1.487587 0.000000 5 C 2.438090 2.831385 2.524227 1.474755 0.000000 6 C 1.458664 2.437381 2.872780 2.470316 1.346525 7 H 1.088297 2.134091 3.470708 3.961754 3.392469 8 H 2.130186 1.089791 2.187440 3.495491 3.920779 9 H 3.441581 3.921116 3.495441 2.188163 1.089825 10 H 2.183816 3.392227 3.959187 3.471725 2.133766 11 O 6.288219 5.359572 3.957776 3.887548 5.209314 12 S 6.783370 6.018619 4.707854 4.447002 5.536383 13 O 7.617215 7.028941 5.732551 5.168624 6.039816 14 C 4.213847 3.776957 2.489971 1.342662 2.440448 15 H 4.865890 4.654484 3.486690 2.132915 2.694516 16 H 4.917257 4.218597 2.778600 2.142754 3.454530 17 C 3.671214 2.442093 1.341893 2.484645 3.772363 18 H 4.599176 3.456918 2.142743 2.768666 4.209130 19 H 4.043811 2.706397 2.136958 3.485594 4.657239 6 7 8 9 10 6 C 0.000000 7 H 2.183843 0.000000 8 H 3.441498 2.495204 0.000000 9 H 2.129453 4.304307 5.010441 0.000000 10 H 1.088524 2.457726 4.305200 2.493450 0.000000 11 O 6.216093 7.314281 5.789041 5.534209 7.201759 12 S 6.557020 7.789778 6.528188 5.709399 7.441668 13 O 7.154635 8.632117 7.658110 5.965025 7.921468 14 C 3.671756 5.297714 4.651243 2.637160 4.570072 15 H 4.033286 5.920667 5.601132 2.432002 4.754085 16 H 4.600740 5.997797 4.917778 3.720617 5.560947 17 C 4.209530 4.570738 2.641731 4.648133 5.293578 18 H 4.909348 5.560993 3.727648 4.908804 5.989304 19 H 4.871586 4.767120 2.448836 5.604477 5.927424 11 12 13 14 15 11 O 0.000000 12 S 1.406612 0.000000 13 O 2.625946 1.404098 0.000000 14 C 3.161109 3.748827 4.319604 0.000000 15 H 3.737305 4.087422 4.311715 1.079094 0.000000 16 H 2.335447 3.212628 3.947605 1.083677 1.805722 17 C 3.239388 4.208091 5.435705 2.954030 4.031643 18 H 2.260634 3.404324 4.658167 2.716567 3.737549 19 H 3.895047 4.872397 6.189227 4.030930 5.109279 16 17 18 19 16 H 0.000000 17 C 2.722793 0.000000 18 H 2.119570 1.086155 0.000000 19 H 3.739287 1.079083 1.804298 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 -3.618166 -0.164238 -0.681613 2 6 0 -2.760342 -1.157744 -0.380962 3 6 0 -1.427557 -0.895692 0.191707 4 6 0 -1.118074 0.509501 0.569287 5 6 0 -2.090840 1.539626 0.160057 6 6 0 -3.261607 1.227090 -0.427102 7 1 0 -4.597372 -0.357572 -1.115396 8 1 0 -3.014110 -2.203092 -0.555588 9 1 0 -1.816938 2.573431 0.369684 10 1 0 -3.979692 1.989010 -0.724957 11 8 0 2.517964 -0.864412 0.501332 12 16 0 3.161782 -0.088891 -0.479801 13 8 0 3.890888 1.108652 -0.555877 14 6 0 -0.020855 0.859635 1.259402 15 1 0 0.200502 1.878725 1.536712 16 1 0 0.725792 0.152284 1.600767 17 6 0 -0.547899 -1.898017 0.340778 18 1 0 0.456148 -1.762240 0.732167 19 1 0 -0.761623 -2.923189 0.080462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0285171 0.4063770 0.3673248 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 314.9970233039 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006327 0.001291 -0.000571 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151909730992E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9996 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 -0.000090524 0.000220283 -0.000061298 2 6 0.000199292 0.000142590 0.000132954 3 6 -0.000902487 0.000731821 -0.000155351 4 6 -0.001260221 -0.000540446 -0.000512283 5 6 0.000237172 0.000061920 0.000174891 6 6 -0.000148409 -0.000253047 0.000125914 7 1 -0.000012530 -0.000006134 0.000021094 8 1 0.000038577 -0.000075723 -0.000159458 9 1 0.000056204 -0.000063843 -0.000175120 10 1 -0.000014387 0.000018141 0.000043659 11 8 -0.000037834 0.000015557 0.000914303 12 16 0.000457351 -0.000537964 -0.000843536 13 8 0.000129655 0.000400285 -0.000340745 14 6 -0.000201082 -0.000017493 -0.000003933 15 1 0.000464784 0.000249997 0.000226556 16 1 -0.000147624 -0.000259524 0.000360918 17 6 0.001212764 -0.000275229 0.000188547 18 1 -0.000006514 0.000125677 0.000148631 19 1 0.000025812 0.000063134 -0.000085743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260221 RMS 0.000385805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001711179 RMS 0.000385959 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 19 20 21 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 --- -0.02151 0.00114 0.00264 0.00607 0.00960 Eigenvalues --- 0.01080 0.01721 0.01912 0.02078 0.02313 Eigenvalues --- 0.02336 0.02794 0.03016 0.03118 0.03598 Eigenvalues --- 0.04304 0.05973 0.06277 0.08355 0.09699 Eigenvalues --- 0.10314 0.10627 0.10941 0.11146 0.11208 Eigenvalues --- 0.12676 0.14660 0.14857 0.15044 0.16540 Eigenvalues --- 0.17024 0.22268 0.26042 0.26255 0.26451 Eigenvalues --- 0.26658 0.27472 0.27627 0.27861 0.28067 Eigenvalues --- 0.36769 0.39963 0.40475 0.43502 0.45904 Eigenvalues --- 0.51200 0.63934 0.65866 0.69665 0.73477 Eigenvalues --- 2.45405 Eigenvectors required to have negative eigenvalues: D35 D24 A19 D23 A11 1 0.66790 -0.23061 -0.21653 -0.21092 0.17877 A22 D12 A23 D20 D10 1 -0.17748 0.15192 0.14422 0.13968 0.13795 RFO step: Lambda0=9.999369062D-05 Lambda=-7.83647822D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01310201 RMS(Int)= 0.00032750 Iteration 2 RMS(Cart)= 0.00059406 RMS(Int)= 0.00001706 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54469 0.00019 0.00000 -0.00031 -0.00031 2.54438 R2 2.75648 -0.00005 0.00000 0.00017 0.00017 2.75665 R3 2.05658 0.00001 0.00000 0.00001 0.00001 2.05659 R4 2.78562 -0.00021 0.00000 0.00039 0.00039 2.78601 R5 2.05941 0.00000 0.00000 0.00008 0.00008 2.05948 R6 2.81113 -0.00078 0.00000 0.00052 0.00052 2.81166 R7 2.53581 0.00118 0.00000 -0.00102 -0.00102 2.53479 R8 2.78688 -0.00026 0.00000 0.00066 0.00066 2.78755 R9 2.53726 0.00041 0.00000 -0.00017 -0.00017 2.53709 R10 2.54456 0.00021 0.00000 -0.00014 -0.00014 2.54443 R11 2.05947 0.00001 0.00000 0.00000 0.00000 2.05947 R12 2.05701 0.00000 0.00000 0.00008 0.00008 2.05709 R13 2.65811 0.00125 0.00000 -0.00139 -0.00139 2.65673 R14 5.97363 0.00058 0.00000 0.02973 0.02973 6.00336 R15 2.65336 0.00054 0.00000 -0.00096 -0.00096 2.65241 R16 2.03919 0.00012 0.00000 0.00026 0.00026 2.03945 R17 2.04785 0.00008 0.00000 -0.00058 -0.00058 2.04728 R18 2.05253 0.00006 0.00000 0.00008 0.00008 2.05261 R19 2.03917 -0.00009 0.00000 -0.00014 -0.00014 2.03903 A1 2.10489 0.00003 0.00000 -0.00031 -0.00031 2.10458 A2 2.13070 -0.00002 0.00000 0.00017 0.00018 2.13087 A3 2.04759 -0.00001 0.00000 0.00013 0.00013 2.04772 A4 2.13122 -0.00012 0.00000 0.00014 0.00013 2.13135 A5 2.12186 0.00005 0.00000 0.00001 0.00001 2.12186 A6 2.03009 0.00007 0.00000 -0.00014 -0.00014 2.02994 A7 2.04276 0.00000 0.00000 -0.00023 -0.00024 2.04252 A8 2.09794 0.00064 0.00000 -0.00065 -0.00065 2.09729 A9 2.14242 -0.00064 0.00000 0.00083 0.00083 2.14325 A10 2.03998 0.00044 0.00000 -0.00084 -0.00085 2.03913 A11 2.14934 -0.00171 0.00000 0.00247 0.00247 2.15181 A12 2.09383 0.00127 0.00000 -0.00160 -0.00160 2.09222 A13 2.13222 -0.00030 0.00000 0.00029 0.00029 2.13250 A14 2.03024 0.00016 0.00000 -0.00007 -0.00007 2.03016 A15 2.12066 0.00014 0.00000 -0.00023 -0.00023 2.12043 A16 2.10599 -0.00005 0.00000 0.00006 0.00006 2.10606 A17 2.04727 0.00003 0.00000 -0.00007 -0.00007 2.04719 A18 2.12991 0.00003 0.00000 0.00000 0.00000 2.12991 A19 1.80717 0.00118 0.00000 -0.02170 -0.02170 1.78547 A20 2.41238 0.00003 0.00000 0.00351 0.00351 2.41589 A21 1.97234 -0.00027 0.00000 -0.00992 -0.01000 1.96234 A22 2.14837 0.00061 0.00000 -0.00101 -0.00105 2.14733 A23 2.15884 -0.00044 0.00000 0.00117 0.00124 2.16008 A24 1.99538 -0.00022 0.00000 0.00181 0.00179 1.99717 A25 0.58482 0.00015 0.00000 0.01666 0.01670 0.60151 A26 1.97594 -0.00018 0.00000 -0.00016 -0.00019 1.97575 A27 2.15632 -0.00008 0.00000 0.00002 0.00001 2.15633 A28 2.15675 0.00006 0.00000 0.00049 0.00049 2.15724 A29 1.97010 0.00002 0.00000 -0.00052 -0.00053 1.96958 D1 -0.01766 0.00008 0.00000 -0.00338 -0.00338 -0.02104 D2 3.13127 0.00009 0.00000 -0.00280 -0.00280 3.12847 D3 3.12861 0.00004 0.00000 -0.00208 -0.00208 3.12653 D4 -0.00564 0.00005 0.00000 -0.00150 -0.00150 -0.00714 D5 -0.04510 0.00002 0.00000 -0.00211 -0.00211 -0.04721 D6 3.10262 -0.00001 0.00000 -0.00063 -0.00063 3.10198 D7 3.09203 0.00005 0.00000 -0.00335 -0.00335 3.08868 D8 -0.04344 0.00002 0.00000 -0.00187 -0.00187 -0.04531 D9 0.11569 -0.00011 0.00000 0.00780 0.00780 0.12349 D10 -3.01400 -0.00006 0.00000 0.01270 0.01270 -3.00130 D11 -3.03288 -0.00012 0.00000 0.00724 0.00725 -3.02563 D12 0.12062 -0.00007 0.00000 0.01215 0.01214 0.13277 D13 -0.14944 0.00001 0.00000 -0.00676 -0.00675 -0.15620 D14 2.98244 0.00000 0.00000 -0.00367 -0.00367 2.97877 D15 2.97991 -0.00003 0.00000 -0.01180 -0.01180 2.96811 D16 -0.17140 -0.00004 0.00000 -0.00872 -0.00872 -0.18011 D17 3.11322 0.00013 0.00000 -0.00378 -0.00378 3.10944 D18 -0.02344 0.00003 0.00000 0.00042 0.00042 -0.02302 D19 -0.01576 0.00018 0.00000 0.00142 0.00142 -0.01434 D20 3.13077 0.00008 0.00000 0.00562 0.00562 3.13639 D21 0.09611 0.00006 0.00000 0.00181 0.00181 0.09792 D22 -3.05807 0.00009 0.00000 0.00027 0.00027 -3.05781 D23 -3.03609 0.00008 0.00000 -0.00120 -0.00119 -3.03728 D24 0.09291 0.00011 0.00000 -0.00274 -0.00273 0.09017 D25 0.63008 -0.00004 0.00000 0.00898 0.00895 0.63903 D26 -3.13658 0.00006 0.00000 -0.00590 -0.00588 3.14072 D27 -0.00395 -0.00015 0.00000 -0.00562 -0.00560 -0.00955 D28 -2.52151 -0.00005 0.00000 0.01216 0.01213 -2.50938 D29 -0.00499 0.00004 0.00000 -0.00271 -0.00270 -0.00769 D30 3.12764 -0.00017 0.00000 -0.00244 -0.00242 3.12523 D31 0.00238 -0.00007 0.00000 0.00276 0.00276 0.00514 D32 3.13756 -0.00003 0.00000 0.00121 0.00121 3.13877 D33 -3.12597 -0.00010 0.00000 0.00438 0.00438 -3.12159 D34 0.00921 -0.00006 0.00000 0.00283 0.00283 0.01204 D35 1.24105 0.00002 0.00000 0.07720 0.07720 1.31825 D36 1.64660 0.00016 0.00000 -0.01431 -0.01427 1.63233 D37 -0.92692 -0.00024 0.00000 -0.00021 -0.00019 -0.92711 D38 -2.59861 -0.00027 0.00000 -0.00227 -0.00234 -2.60094 Item Value Threshold Converged? Maximum Force 0.001711 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.068762 0.001800 NO RMS Displacement 0.013323 0.001200 NO Predicted change in Energy= 1.082728D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997216 1.655741 0.639995 2 6 0 -1.853961 1.226097 1.206778 3 6 0 -0.628823 2.046114 1.219179 4 6 0 -0.745128 3.442994 0.720238 5 6 0 -2.017311 3.815090 0.072911 6 6 0 -3.072136 2.979300 0.031267 7 1 0 -3.897411 1.044510 0.618981 8 1 0 -1.783476 0.245313 1.676704 9 1 0 -2.064639 4.813585 -0.361236 10 1 0 -4.010730 3.257382 -0.444849 11 8 0 3.123078 3.077529 0.488847 12 16 0 3.372532 3.274862 -0.880579 13 8 0 3.726559 4.324343 -1.742742 14 6 0 0.234812 4.352705 0.841237 15 1 0 0.146267 5.364765 0.477043 16 1 0 1.186929 4.152307 1.317690 17 6 0 0.528859 1.521851 1.648310 18 1 0 1.468823 2.066146 1.653828 19 1 0 0.627002 0.512520 2.016931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346429 0.000000 3 C 2.469236 1.474295 0.000000 4 C 2.876214 2.526037 1.487864 0.000000 5 C 2.438152 2.831118 2.524104 1.475106 0.000000 6 C 1.458757 2.437109 2.872585 2.470760 1.346452 7 H 1.088300 2.134050 3.470896 3.962306 3.392504 8 H 2.130079 1.089832 2.187564 3.495448 3.920477 9 H 3.441532 3.920858 3.495450 2.188428 1.089824 10 H 2.183884 3.391997 3.958971 3.472180 2.133737 11 O 6.285087 5.358558 3.959036 3.892316 5.209663 12 S 6.745916 5.989217 4.682910 4.421086 5.500126 13 O 7.616300 7.031430 5.738698 5.180640 6.045492 14 C 4.214275 3.777866 2.491800 1.342571 2.439551 15 H 4.864658 4.654246 3.487832 2.132354 2.691818 16 H 4.919266 4.221614 2.782573 2.143110 3.454033 17 C 3.669854 2.441362 1.341355 2.484984 3.771446 18 H 4.598021 3.456361 2.142298 2.769274 4.208472 19 H 4.042013 2.705682 2.136684 3.485948 4.656026 6 7 8 9 10 6 C 0.000000 7 H 2.184010 0.000000 8 H 3.441336 2.495239 0.000000 9 H 2.129251 4.304162 5.010126 0.000000 10 H 1.088565 2.457921 4.305137 2.493197 0.000000 11 O 6.212865 7.310087 5.788499 5.536148 7.196898 12 S 6.515562 7.750821 6.504020 5.674523 7.396128 13 O 7.153915 8.629019 7.661044 5.973767 7.917611 14 C 3.671266 5.298001 4.652113 2.635493 4.569286 15 H 4.030791 5.919129 5.601061 2.427883 4.750955 16 H 4.601137 5.999760 4.921057 3.718706 5.560854 17 C 4.207867 4.569381 2.641448 4.647582 5.291620 18 H 4.907837 5.559777 3.727387 4.908590 5.987402 19 H 4.869444 4.765249 2.448992 5.603550 5.924794 11 12 13 14 15 11 O 0.000000 12 S 1.405878 0.000000 13 O 2.626542 1.403592 0.000000 14 C 3.176843 3.737871 4.343968 0.000000 15 H 3.754062 4.076716 4.339172 1.079233 0.000000 16 H 2.364487 3.221669 3.980648 1.083372 1.805469 17 C 3.239516 4.189845 5.438611 2.958304 4.035620 18 H 2.261997 3.392391 4.661921 2.722396 3.743643 19 H 3.891620 4.854279 6.186468 4.035231 5.113379 16 17 18 19 16 H 0.000000 17 C 2.731605 0.000000 18 H 2.131788 1.086196 0.000000 19 H 3.748401 1.079010 1.803957 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 -3.607315 -0.159939 -0.691718 2 6 0 -2.755431 -1.155766 -0.382698 3 6 0 -1.424754 -0.897324 0.197000 4 6 0 -1.115654 0.506473 0.581125 5 6 0 -2.082117 1.539440 0.162955 6 6 0 -3.247881 1.230482 -0.435771 7 1 0 -4.584007 -0.350478 -1.132359 8 1 0 -3.012216 -2.200678 -0.555775 9 1 0 -1.808382 2.572333 0.377242 10 1 0 -3.960522 1.994628 -0.741053 11 8 0 2.522772 -0.873754 0.497747 12 16 0 3.134943 -0.077049 -0.485616 13 8 0 3.903699 1.095032 -0.558495 14 6 0 -0.024365 0.855756 1.280830 15 1 0 0.196193 1.875589 1.556581 16 1 0 0.717528 0.148672 1.632003 17 6 0 -0.545777 -1.900308 0.340722 18 1 0 0.458072 -1.767074 0.733604 19 1 0 -0.757752 -2.923313 0.070925 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0180736 0.4080798 0.3691873 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 315.0304738444 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001207 -0.000047 0.000316 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151592424796E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9996 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 -0.000183257 0.000329672 -0.000128967 2 6 0.000320340 0.000129972 0.000265078 3 6 -0.001455178 0.001072729 -0.000473684 4 6 -0.001517031 -0.000708170 -0.000679747 5 6 0.000305479 0.000054062 0.000274627 6 6 -0.000211367 -0.000303788 0.000167890 7 1 -0.000015189 0.000002165 0.000019773 8 1 0.000058796 -0.000084393 -0.000188009 9 1 0.000089877 -0.000091209 -0.000248020 10 1 -0.000013104 0.000021199 0.000056107 11 8 -0.000216028 0.000008820 0.001460492 12 16 0.000457029 -0.000800313 -0.001190531 13 8 0.000207561 0.000695793 -0.000518903 14 6 -0.000024712 -0.000111217 0.000051681 15 1 0.000466478 0.000276865 0.000363490 16 1 -0.000116612 -0.000368528 0.000313393 17 6 0.001846119 -0.000311065 0.000147025 18 1 0.000008430 0.000155880 0.000243418 19 1 -0.000007630 0.000031526 0.000064886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001846119 RMS 0.000548033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002246679 RMS 0.000508622 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 19 20 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 --- -0.01346 0.00083 0.00202 0.00578 0.00823 Eigenvalues --- 0.01070 0.01738 0.01911 0.02077 0.02311 Eigenvalues --- 0.02338 0.02802 0.03017 0.03116 0.03790 Eigenvalues --- 0.04294 0.06011 0.06324 0.08362 0.09739 Eigenvalues --- 0.10318 0.10635 0.10941 0.11147 0.11210 Eigenvalues --- 0.12775 0.14678 0.14858 0.15055 0.16541 Eigenvalues --- 0.17032 0.22309 0.26046 0.26255 0.26454 Eigenvalues --- 0.26660 0.27474 0.27627 0.27860 0.28067 Eigenvalues --- 0.36873 0.39973 0.40481 0.43527 0.45906 Eigenvalues --- 0.51205 0.63931 0.65874 0.69665 0.73483 Eigenvalues --- 2.46235 Eigenvectors required to have negative eigenvalues: R14 D24 D23 D14 D16 1 -0.56731 -0.30788 -0.30653 0.26735 0.22475 A21 D22 D21 D13 A22 1 0.20034 -0.19776 -0.19641 0.15410 -0.15157 RFO step: Lambda0=1.854853616D-04 Lambda=-2.69502711D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03912713 RMS(Int)= 0.00723191 Iteration 2 RMS(Cart)= 0.01179239 RMS(Int)= 0.00035967 Iteration 3 RMS(Cart)= 0.00038818 RMS(Int)= 0.00017345 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00017345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54438 0.00034 0.00000 -0.00001 0.00001 2.54439 R2 2.75665 -0.00007 0.00000 -0.00023 -0.00020 2.75646 R3 2.05659 0.00001 0.00000 0.00002 0.00002 2.05661 R4 2.78601 -0.00027 0.00000 -0.00031 -0.00033 2.78569 R5 2.05948 0.00000 0.00000 0.00004 0.00004 2.05953 R6 2.81166 -0.00115 0.00000 0.00012 0.00009 2.81174 R7 2.53479 0.00179 0.00000 0.00041 0.00041 2.53521 R8 2.78755 -0.00037 0.00000 -0.00021 -0.00022 2.78733 R9 2.53709 0.00041 0.00000 -0.00018 -0.00018 2.53691 R10 2.54443 0.00025 0.00000 -0.00002 0.00001 2.54443 R11 2.05947 0.00001 0.00000 0.00004 0.00004 2.05951 R12 2.05709 -0.00001 0.00000 -0.00012 -0.00012 2.05697 R13 2.65673 0.00177 0.00000 0.00027 0.00027 2.65699 R14 6.00336 0.00047 0.00000 -0.08042 -0.08042 5.92295 R15 2.65241 0.00089 0.00000 0.00085 0.00085 2.65325 R16 2.03945 0.00010 0.00000 -0.00015 -0.00015 2.03931 R17 2.04728 0.00010 0.00000 0.00107 0.00107 2.04835 R18 2.05261 0.00009 0.00000 -0.00023 -0.00023 2.05239 R19 2.03903 -0.00001 0.00000 -0.00019 -0.00019 2.03884 A1 2.10458 0.00003 0.00000 0.00047 0.00043 2.10501 A2 2.13087 -0.00002 0.00000 -0.00031 -0.00029 2.13058 A3 2.04772 -0.00001 0.00000 -0.00015 -0.00013 2.04759 A4 2.13135 -0.00019 0.00000 0.00111 0.00102 2.13237 A5 2.12186 0.00009 0.00000 -0.00058 -0.00053 2.12134 A6 2.02994 0.00010 0.00000 -0.00053 -0.00048 2.02946 A7 2.04252 0.00003 0.00000 0.00070 0.00054 2.04306 A8 2.09729 0.00086 0.00000 0.00078 0.00085 2.09815 A9 2.14325 -0.00090 0.00000 -0.00139 -0.00132 2.14193 A10 2.03913 0.00059 0.00000 0.00221 0.00206 2.04119 A11 2.15181 -0.00225 0.00000 -0.00162 -0.00154 2.15027 A12 2.09222 0.00165 0.00000 -0.00060 -0.00052 2.09170 A13 2.13250 -0.00037 0.00000 0.00021 0.00013 2.13263 A14 2.03016 0.00019 0.00000 -0.00031 -0.00027 2.02989 A15 2.12043 0.00018 0.00000 0.00013 0.00017 2.12060 A16 2.10606 -0.00009 0.00000 0.00009 0.00006 2.10612 A17 2.04719 0.00004 0.00000 -0.00006 -0.00004 2.04715 A18 2.12991 0.00004 0.00000 -0.00003 -0.00001 2.12990 A19 1.78547 0.00119 0.00000 0.07695 0.07695 1.86242 A20 2.41589 -0.00011 0.00000 -0.00448 -0.00448 2.41141 A21 1.96234 -0.00032 0.00000 0.03413 0.03339 1.99573 A22 2.14733 0.00071 0.00000 0.00418 0.00388 2.15121 A23 2.16008 -0.00055 0.00000 -0.00118 -0.00047 2.15961 A24 1.99717 -0.00020 0.00000 -0.01164 -0.01173 1.98544 A25 0.60151 0.00010 0.00000 -0.05108 -0.05066 0.55085 A26 1.97575 -0.00017 0.00000 -0.00298 -0.00339 1.97236 A27 2.15633 -0.00004 0.00000 -0.00176 -0.00176 2.15458 A28 2.15724 0.00003 0.00000 0.00003 0.00003 2.15727 A29 1.96958 0.00001 0.00000 0.00175 0.00175 1.97132 D1 -0.02104 0.00008 0.00000 0.00402 0.00403 -0.01701 D2 3.12847 0.00008 0.00000 0.00313 0.00314 3.13161 D3 3.12653 0.00005 0.00000 0.00224 0.00224 3.12877 D4 -0.00714 0.00005 0.00000 0.00135 0.00135 -0.00579 D5 -0.04721 0.00003 0.00000 0.01121 0.01121 -0.03600 D6 3.10198 -0.00001 0.00000 0.00980 0.00980 3.11178 D7 3.08868 0.00006 0.00000 0.01291 0.01291 3.10160 D8 -0.04531 0.00001 0.00000 0.01150 0.01150 -0.03381 D9 0.12349 -0.00011 0.00000 -0.02823 -0.02822 0.09526 D10 -3.00130 -0.00014 0.00000 -0.03396 -0.03396 -3.03525 D11 -3.02563 -0.00011 0.00000 -0.02738 -0.02738 -3.05301 D12 0.13277 -0.00014 0.00000 -0.03311 -0.03311 0.09966 D13 -0.15620 0.00000 0.00000 0.03669 0.03669 -0.11950 D14 2.97877 -0.00005 0.00000 0.03640 0.03640 3.01517 D15 2.96811 0.00004 0.00000 0.04260 0.04261 3.01071 D16 -0.18011 -0.00001 0.00000 0.04232 0.04232 -0.13779 D17 3.10944 0.00025 0.00000 0.00048 0.00048 3.10992 D18 -0.02302 -0.00004 0.00000 -0.00169 -0.00170 -0.02471 D19 -0.01434 0.00022 0.00000 -0.00561 -0.00561 -0.01995 D20 3.13639 -0.00008 0.00000 -0.00779 -0.00779 3.12860 D21 0.09792 0.00007 0.00000 -0.02372 -0.02373 0.07419 D22 -3.05781 0.00012 0.00000 -0.02168 -0.02168 -3.07949 D23 -3.03728 0.00013 0.00000 -0.02344 -0.02345 -3.06073 D24 0.09017 0.00018 0.00000 -0.02140 -0.02140 0.06877 D25 0.63903 -0.00003 0.00000 -0.03876 -0.03914 0.59989 D26 3.14072 0.00017 0.00000 0.00096 0.00109 -3.14137 D27 -0.00955 -0.00008 0.00000 0.00410 0.00434 -0.00521 D28 -2.50938 -0.00008 0.00000 -0.03904 -0.03942 -2.54881 D29 -0.00769 0.00011 0.00000 0.00068 0.00081 -0.00688 D30 3.12523 -0.00013 0.00000 0.00382 0.00405 3.12928 D31 0.00514 -0.00007 0.00000 -0.00047 -0.00047 0.00467 D32 3.13877 -0.00003 0.00000 0.00101 0.00101 3.13977 D33 -3.12159 -0.00012 0.00000 -0.00261 -0.00262 -3.12421 D34 0.01204 -0.00008 0.00000 -0.00114 -0.00114 0.01090 D35 1.31825 -0.00003 0.00000 -0.25726 -0.25726 1.06099 D36 1.63233 0.00025 0.00000 0.02510 0.02541 1.65774 D37 -0.92711 -0.00029 0.00000 -0.01529 -0.01499 -0.94209 D38 -2.60094 -0.00030 0.00000 -0.01082 -0.01144 -2.61238 Item Value Threshold Converged? Maximum Force 0.002247 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.215843 0.001800 NO RMS Displacement 0.040332 0.001200 NO Predicted change in Energy=-5.214084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003084 1.653454 0.636818 2 6 0 -1.854183 1.217411 1.187064 3 6 0 -0.632584 2.042133 1.210797 4 6 0 -0.748551 3.438153 0.709245 5 6 0 -2.031528 3.821982 0.090989 6 6 0 -3.087629 2.987614 0.053262 7 1 0 -3.900715 1.038681 0.609779 8 1 0 -1.776600 0.227102 1.635452 9 1 0 -2.084819 4.827283 -0.326501 10 1 0 -4.033829 3.274131 -0.402203 11 8 0 3.119459 3.126353 0.517854 12 16 0 3.486751 3.271331 -0.831580 13 8 0 3.682660 4.309161 -1.756705 14 6 0 0.243087 4.338100 0.804059 15 1 0 0.159851 5.350855 0.440777 16 1 0 1.205806 4.127731 1.255546 17 6 0 0.522011 1.525800 1.658156 18 1 0 1.458242 2.076104 1.672178 19 1 0 0.619687 0.519777 2.035548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346432 0.000000 3 C 2.469776 1.474121 0.000000 4 C 2.876337 2.526346 1.487910 0.000000 5 C 2.438107 2.831364 2.525644 1.474990 0.000000 6 C 1.458653 2.437318 2.874208 2.470746 1.346456 7 H 1.088310 2.133893 3.471141 3.962764 3.392605 8 H 2.129792 1.089855 2.187108 3.496511 3.920908 9 H 3.441567 3.921128 3.497046 2.188164 1.089847 10 H 2.183711 3.392156 3.960815 3.472070 2.133680 11 O 6.298343 5.369266 3.966551 3.885274 5.215245 12 S 6.847750 6.067873 4.759322 4.509962 5.621899 13 O 7.581616 6.991518 5.706734 5.145406 6.025218 14 C 4.215794 3.779408 2.490722 1.342475 2.438999 15 H 4.869637 4.658179 3.488342 2.134409 2.694800 16 H 4.921344 4.223527 2.780539 2.143239 3.453984 17 C 3.672291 2.441992 1.341573 2.484322 3.774788 18 H 4.599351 3.456131 2.141396 2.766289 4.210314 19 H 4.045508 2.706778 2.136812 3.485409 4.659915 6 7 8 9 10 6 C 0.000000 7 H 2.183841 0.000000 8 H 3.441301 2.494500 0.000000 9 H 2.129373 4.304370 5.010581 0.000000 10 H 1.088501 2.457450 4.304823 2.493322 0.000000 11 O 6.225997 7.324594 5.798800 5.539911 7.213728 12 S 6.639723 7.850917 6.561741 5.806761 7.532828 13 O 7.131569 8.590918 7.614030 5.964708 7.902541 14 C 3.671672 5.300472 4.655175 2.633744 4.569366 15 H 4.034997 5.925505 5.606241 2.429276 4.755034 16 H 4.602058 6.002983 4.924833 3.717587 5.561523 17 C 4.212136 4.571311 2.640216 4.651259 5.296925 18 H 4.910874 5.560878 3.726172 4.910904 5.991758 19 H 4.874820 4.768240 2.447024 5.607872 5.931636 11 12 13 14 15 11 O 0.000000 12 S 1.406020 0.000000 13 O 2.624852 1.404040 0.000000 14 C 3.134289 3.786115 4.288242 0.000000 15 H 3.703193 4.124509 4.280682 1.079155 0.000000 16 H 2.282328 3.208150 3.904021 1.083939 1.803858 17 C 3.257115 4.246804 5.422000 2.952340 4.030412 18 H 2.279283 3.436891 4.657448 2.710509 3.731778 19 H 3.917461 4.900156 6.174336 4.029638 5.108235 16 17 18 19 16 H 0.000000 17 C 2.720242 0.000000 18 H 2.108668 1.086076 0.000000 19 H 3.737549 1.078910 1.804818 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 -3.625063 -0.176767 -0.690215 2 6 0 -2.757610 -1.164176 -0.397938 3 6 0 -1.431557 -0.896314 0.187609 4 6 0 -1.129438 0.511279 0.563484 5 6 0 -2.118857 1.533984 0.175256 6 6 0 -3.286646 1.214978 -0.414190 7 1 0 -4.599008 -0.375531 -1.133323 8 1 0 -2.998363 -2.209758 -0.589195 9 1 0 -1.859258 2.567836 0.402245 10 1 0 -4.015743 1.971697 -0.698139 11 8 0 2.519160 -0.823721 0.534156 12 16 0 3.218472 -0.114465 -0.458221 13 8 0 3.841827 1.134624 -0.608336 14 6 0 -0.022586 0.872283 1.231910 15 1 0 0.197300 1.892860 1.505131 16 1 0 0.739104 0.173083 1.557288 17 6 0 -0.551115 -1.895379 0.350425 18 1 0 0.449001 -1.752875 0.749200 19 1 0 -0.759244 -2.922429 0.093721 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0290208 0.4030181 0.3646568 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 314.8593151724 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004893 0.000324 -0.001947 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151889718231E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9996 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 -0.000161693 0.000345387 -0.000208099 2 6 0.000412116 0.000007947 0.000308738 3 6 -0.001465532 0.001218074 -0.000453887 4 6 -0.001558374 -0.000535415 -0.000690337 5 6 0.000325495 -0.000078316 0.000340903 6 6 -0.000242885 -0.000307000 0.000140672 7 1 -0.000019644 0.000011585 0.000036136 8 1 0.000017333 -0.000046641 -0.000124533 9 1 0.000076162 -0.000088230 -0.000262173 10 1 -0.000007973 0.000021155 0.000054221 11 8 -0.000067257 -0.000210915 0.001546838 12 16 0.000552547 -0.000406112 -0.001349810 13 8 0.000190077 0.000391220 -0.000450101 14 6 0.000079603 0.000154590 0.000083359 15 1 0.000194281 0.000172460 0.000221705 16 1 -0.000103684 -0.000392164 0.000457443 17 6 0.001727447 -0.000435015 0.000123793 18 1 0.000006028 0.000130022 0.000318181 19 1 0.000045953 0.000047368 -0.000093048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001727447 RMS 0.000545529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002154900 RMS 0.000494033 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 20 22 23 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 --- -0.01448 0.00073 0.00147 0.00486 0.00808 Eigenvalues --- 0.01068 0.01720 0.01908 0.02077 0.02311 Eigenvalues --- 0.02339 0.02801 0.03018 0.03114 0.03850 Eigenvalues --- 0.04271 0.05886 0.06342 0.08330 0.09714 Eigenvalues --- 0.10321 0.10636 0.10941 0.11147 0.11210 Eigenvalues --- 0.12707 0.14636 0.14857 0.15033 0.16559 Eigenvalues --- 0.17018 0.22290 0.26037 0.26257 0.26457 Eigenvalues --- 0.26657 0.27477 0.27627 0.27859 0.28067 Eigenvalues --- 0.36916 0.39976 0.40488 0.43554 0.45909 Eigenvalues --- 0.51205 0.63943 0.65875 0.69670 0.73485 Eigenvalues --- 2.43844 Eigenvectors required to have negative eigenvalues: R14 D23 D24 D35 D14 1 -0.53572 -0.30177 -0.30040 0.27626 0.22233 A21 D21 D22 D16 A22 1 0.17617 -0.17399 -0.17262 0.16768 -0.15501 RFO step: Lambda0=2.017212986D-04 Lambda=-1.08440866D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02454564 RMS(Int)= 0.00064226 Iteration 2 RMS(Cart)= 0.00114301 RMS(Int)= 0.00001455 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00001426 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54439 0.00035 0.00000 -0.00044 -0.00043 2.54396 R2 2.75646 -0.00011 0.00000 0.00002 0.00002 2.75648 R3 2.05661 0.00001 0.00000 -0.00009 -0.00009 2.05652 R4 2.78569 -0.00027 0.00000 0.00069 0.00070 2.78638 R5 2.05953 -0.00001 0.00000 -0.00002 -0.00002 2.05950 R6 2.81174 -0.00108 0.00000 0.00030 0.00030 2.81204 R7 2.53521 0.00175 0.00000 -0.00189 -0.00189 2.53331 R8 2.78733 -0.00038 0.00000 0.00112 0.00111 2.78843 R9 2.53691 0.00047 0.00000 0.00005 0.00005 2.53696 R10 2.54443 0.00025 0.00000 -0.00032 -0.00033 2.54411 R11 2.05951 0.00002 0.00000 0.00017 0.00017 2.05968 R12 2.05697 -0.00001 0.00000 0.00007 0.00007 2.05704 R13 2.65699 0.00192 0.00000 -0.00056 -0.00056 2.65644 R14 5.92295 0.00073 0.00000 -0.04724 -0.04724 5.87571 R15 2.65325 0.00061 0.00000 -0.00092 -0.00092 2.65234 R16 2.03931 0.00007 0.00000 0.00056 0.00056 2.03987 R17 2.04835 0.00017 0.00000 -0.00110 -0.00110 2.04725 R18 2.05239 0.00008 0.00000 -0.00022 -0.00022 2.05216 R19 2.03884 -0.00007 0.00000 0.00022 0.00022 2.03906 A1 2.10501 0.00003 0.00000 -0.00070 -0.00072 2.10429 A2 2.13058 -0.00001 0.00000 0.00050 0.00051 2.13109 A3 2.04759 -0.00002 0.00000 0.00017 0.00017 2.04776 A4 2.13237 -0.00022 0.00000 0.00016 0.00014 2.13251 A5 2.12134 0.00009 0.00000 0.00002 0.00002 2.12136 A6 2.02946 0.00013 0.00000 -0.00016 -0.00015 2.02931 A7 2.04306 0.00011 0.00000 0.00160 0.00158 2.04463 A8 2.09815 0.00064 0.00000 -0.00260 -0.00260 2.09555 A9 2.14193 -0.00074 0.00000 0.00093 0.00094 2.14286 A10 2.04119 0.00047 0.00000 -0.00193 -0.00199 2.03920 A11 2.15027 -0.00215 0.00000 0.00489 0.00489 2.15516 A12 2.09170 0.00169 0.00000 -0.00288 -0.00289 2.08881 A13 2.13263 -0.00028 0.00000 0.00179 0.00175 2.13438 A14 2.02989 0.00016 0.00000 -0.00060 -0.00058 2.02931 A15 2.12060 0.00013 0.00000 -0.00119 -0.00117 2.11943 A16 2.10612 -0.00010 0.00000 0.00018 0.00015 2.10626 A17 2.04715 0.00005 0.00000 -0.00008 -0.00006 2.04708 A18 2.12990 0.00004 0.00000 -0.00013 -0.00011 2.12979 A19 1.86242 0.00110 0.00000 -0.02640 -0.02640 1.83602 A20 2.41141 0.00026 0.00000 -0.00140 -0.00140 2.41001 A21 1.99573 -0.00045 0.00000 0.00193 0.00192 1.99765 A22 2.15121 0.00051 0.00000 -0.01078 -0.01080 2.14041 A23 2.15961 -0.00053 0.00000 0.00541 0.00539 2.16500 A24 1.98544 0.00003 0.00000 0.00776 0.00777 1.99322 A25 0.55085 0.00020 0.00000 0.01028 0.01026 0.56111 A26 1.97236 0.00003 0.00000 0.00532 0.00528 1.97764 A27 2.15458 0.00001 0.00000 0.00129 0.00129 2.15586 A28 2.15727 0.00003 0.00000 0.00021 0.00021 2.15747 A29 1.97132 -0.00004 0.00000 -0.00152 -0.00152 1.96980 D1 -0.01701 0.00008 0.00000 -0.00975 -0.00975 -0.02677 D2 3.13161 0.00007 0.00000 -0.01255 -0.01256 3.11905 D3 3.12877 0.00006 0.00000 -0.00398 -0.00398 3.12479 D4 -0.00579 0.00005 0.00000 -0.00678 -0.00678 -0.01257 D5 -0.03600 0.00002 0.00000 0.00199 0.00200 -0.03400 D6 3.11178 -0.00002 0.00000 0.00612 0.00613 3.11792 D7 3.10160 0.00004 0.00000 -0.00351 -0.00351 3.09809 D8 -0.03381 0.00000 0.00000 0.00062 0.00063 -0.03318 D9 0.09526 -0.00008 0.00000 0.00158 0.00157 0.09683 D10 -3.03525 -0.00005 0.00000 0.00777 0.00777 -3.02749 D11 -3.05301 -0.00008 0.00000 0.00424 0.00423 -3.04878 D12 0.09966 -0.00004 0.00000 0.01044 0.01043 0.11009 D13 -0.11950 -0.00002 0.00000 0.01358 0.01358 -0.10592 D14 3.01517 -0.00003 0.00000 0.02660 0.02663 3.04180 D15 3.01071 -0.00005 0.00000 0.00719 0.00718 3.01789 D16 -0.13779 -0.00006 0.00000 0.02021 0.02022 -0.11757 D17 3.10992 0.00027 0.00000 0.00091 0.00091 3.11083 D18 -0.02471 0.00005 0.00000 0.00540 0.00540 -0.01931 D19 -0.01995 0.00030 0.00000 0.00747 0.00747 -0.01248 D20 3.12860 0.00008 0.00000 0.01196 0.01196 3.14056 D21 0.07419 0.00008 0.00000 -0.02181 -0.02182 0.05238 D22 -3.07949 0.00013 0.00000 -0.02168 -0.02168 -3.10117 D23 -3.06073 0.00011 0.00000 -0.03440 -0.03437 -3.09510 D24 0.06877 0.00016 0.00000 -0.03427 -0.03424 0.03454 D25 0.59989 -0.00006 0.00000 -0.00465 -0.00466 0.59523 D26 -3.14137 0.00008 0.00000 -0.00361 -0.00362 3.13819 D27 -0.00521 -0.00016 0.00000 -0.01722 -0.01723 -0.02244 D28 -2.54881 -0.00008 0.00000 0.00873 0.00874 -2.54006 D29 -0.00688 0.00007 0.00000 0.00977 0.00978 0.00290 D30 3.12928 -0.00018 0.00000 -0.00383 -0.00383 3.12545 D31 0.00467 -0.00008 0.00000 0.01427 0.01429 0.01896 D32 3.13977 -0.00003 0.00000 0.00994 0.00995 -3.13346 D33 -3.12421 -0.00013 0.00000 0.01412 0.01414 -3.11007 D34 0.01090 -0.00009 0.00000 0.00979 0.00980 0.02070 D35 1.06099 0.00015 0.00000 0.11549 0.11549 1.17648 D36 1.65774 0.00012 0.00000 -0.01592 -0.01593 1.64181 D37 -0.94209 -0.00019 0.00000 -0.01053 -0.01052 -0.95261 D38 -2.61238 -0.00025 0.00000 -0.01132 -0.01133 -2.62372 Item Value Threshold Converged? Maximum Force 0.002155 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.131090 0.001800 NO RMS Displacement 0.024710 0.001200 NO Predicted change in Energy= 4.745853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991245 1.648378 0.616347 2 6 0 -1.849390 1.216023 1.183361 3 6 0 -0.630546 2.044742 1.225386 4 6 0 -0.741648 3.441660 0.724767 5 6 0 -2.024015 3.827155 0.104885 6 6 0 -3.074155 2.987013 0.042859 7 1 0 -3.885521 1.029786 0.572461 8 1 0 -1.775978 0.226882 1.634990 9 1 0 -2.082019 4.839956 -0.293653 10 1 0 -4.015837 3.273327 -0.422089 11 8 0 3.103013 3.131535 0.503947 12 16 0 3.417381 3.265696 -0.859592 13 8 0 3.676960 4.297548 -1.774944 14 6 0 0.253679 4.338892 0.806053 15 1 0 0.159204 5.348333 0.435483 16 1 0 1.216963 4.136791 1.258717 17 6 0 0.518554 1.526542 1.681640 18 1 0 1.454417 2.076609 1.711486 19 1 0 0.614214 0.516289 2.048431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346205 0.000000 3 C 2.470007 1.474491 0.000000 4 C 2.878940 2.528016 1.488067 0.000000 5 C 2.438071 2.830479 2.524732 1.475576 0.000000 6 C 1.458665 2.436637 2.873582 2.472305 1.346284 7 H 1.088262 2.133943 3.471500 3.965384 3.392507 8 H 2.129592 1.089843 2.187328 3.497591 3.919784 9 H 3.441069 3.920277 3.496780 2.188379 1.089937 10 H 2.183711 3.391675 3.960276 3.473316 2.133490 11 O 6.273147 5.353232 3.954878 3.863465 5.189370 12 S 6.772341 6.009468 4.714189 4.454064 5.554660 13 O 7.563156 6.984835 5.712418 5.148320 6.021308 14 C 4.219524 3.783857 2.494157 1.342501 2.437499 15 H 4.862890 4.655079 3.487315 2.128526 2.681366 16 H 4.930908 4.235457 2.791249 2.145803 3.454148 17 C 3.669929 2.439645 1.340571 2.484229 3.774073 18 H 4.598545 3.454659 2.141116 2.767613 4.212489 19 H 4.041265 2.703205 2.136117 3.485433 4.658267 6 7 8 9 10 6 C 0.000000 7 H 2.183926 0.000000 8 H 3.440708 2.494754 0.000000 9 H 2.128608 4.303506 5.009368 0.000000 10 H 1.088538 2.457557 4.304575 2.492082 0.000000 11 O 6.196039 7.298059 5.789717 5.517194 7.180228 12 S 6.559888 7.770615 6.513702 5.748216 7.446086 13 O 7.113331 8.566196 7.611341 5.971120 7.877714 14 C 3.672128 5.304501 4.659965 2.629811 4.568646 15 H 4.023008 5.918481 5.604731 2.411051 4.740468 16 H 4.605866 6.013300 4.938286 3.713163 5.563531 17 C 4.210242 4.568690 2.637455 4.652254 5.295057 18 H 4.911326 5.559511 3.723277 4.915593 5.992324 19 H 4.871433 4.763379 2.442889 5.607951 5.928076 11 12 13 14 15 11 O 0.000000 12 S 1.405725 0.000000 13 O 2.623422 1.403556 0.000000 14 C 3.109291 3.732980 4.287437 0.000000 15 H 3.685769 4.078028 4.285411 1.079453 0.000000 16 H 2.266584 3.176142 3.909031 1.083359 1.806766 17 C 3.262268 4.229151 5.440770 2.957385 4.035855 18 H 2.299759 3.446389 4.693342 2.716525 3.742986 19 H 3.926712 4.886060 6.188419 4.035564 5.114419 16 17 18 19 16 H 0.000000 17 C 2.734966 0.000000 18 H 2.122672 1.085957 0.000000 19 H 3.754329 1.079026 1.803904 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 -3.599715 -0.155562 -0.715454 2 6 0 -2.748225 -1.153106 -0.411908 3 6 0 -1.428865 -0.901651 0.196517 4 6 0 -1.116140 0.500513 0.584438 5 6 0 -2.097745 1.532863 0.199693 6 6 0 -3.254977 1.230245 -0.418137 7 1 0 -4.566812 -0.341500 -1.178557 8 1 0 -2.998225 -2.195615 -0.607952 9 1 0 -1.841030 2.561209 0.453791 10 1 0 -3.972747 1.996034 -0.706740 11 8 0 2.511031 -0.828891 0.532658 12 16 0 3.168125 -0.101177 -0.474676 13 8 0 3.854982 1.115887 -0.604872 14 6 0 -0.003358 0.855168 1.246438 15 1 0 0.211330 1.877487 1.518454 16 1 0 0.755708 0.155619 1.575245 17 6 0 -0.561836 -1.910763 0.361087 18 1 0 0.433498 -1.784518 0.776631 19 1 0 -0.774657 -2.932098 0.085622 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122472 0.4076922 0.3691453 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 315.1636423588 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003694 -0.000361 0.001459 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150459812646E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9996 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 -0.000285084 0.000506395 -0.000228818 2 6 0.000490339 0.000172722 0.000459871 3 6 -0.002311867 0.001691769 -0.000934751 4 6 -0.001886425 -0.001329009 -0.001148909 5 6 0.000484374 0.000092683 0.000426201 6 6 -0.000357471 -0.000421563 0.000219739 7 1 -0.000031074 -0.000006909 0.000029780 8 1 0.000094325 -0.000147293 -0.000304529 9 1 0.000154489 -0.000149191 -0.000483651 10 1 -0.000050049 0.000058653 0.000141098 11 8 -0.000051948 -0.000371015 0.001964658 12 16 0.000582815 -0.000803114 -0.001360299 13 8 0.000288197 0.000819618 -0.000905823 14 6 -0.001107701 0.000499929 0.000817011 15 1 0.001002056 0.000430293 0.000243236 16 1 -0.000086070 -0.000580848 0.000230164 17 6 0.003054707 -0.000770596 0.000453452 18 1 0.000023500 0.000236040 0.000232950 19 1 -0.000007114 0.000071436 0.000148621 ------------------------------------------------------------------- Cartesian Forces: Max 0.003054707 RMS 0.000840601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003317684 RMS 0.000764489 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 19 20 21 22 23 24 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 --- -0.00328 0.00091 0.00168 0.00651 0.00824 Eigenvalues --- 0.01068 0.01740 0.01906 0.02075 0.02308 Eigenvalues --- 0.02343 0.02802 0.03019 0.03109 0.04113 Eigenvalues --- 0.04270 0.05914 0.06636 0.08338 0.09738 Eigenvalues --- 0.10330 0.10644 0.10941 0.11147 0.11211 Eigenvalues --- 0.12958 0.14691 0.14860 0.15048 0.16612 Eigenvalues --- 0.17069 0.22482 0.26054 0.26259 0.26468 Eigenvalues --- 0.26662 0.27488 0.27628 0.27861 0.28066 Eigenvalues --- 0.37192 0.40021 0.40513 0.43639 0.45912 Eigenvalues --- 0.51216 0.63942 0.65922 0.69675 0.73517 Eigenvalues --- 2.44502 Eigenvectors required to have negative eigenvalues: D35 D13 D15 D37 D14 1 -0.47873 -0.25378 -0.25234 0.23932 -0.23908 D16 D36 D38 D22 D11 1 -0.23764 0.20854 0.19790 0.18919 0.18132 RFO step: Lambda0=1.515399378D-04 Lambda=-5.83460033D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05881850 RMS(Int)= 0.00141682 Iteration 2 RMS(Cart)= 0.00233012 RMS(Int)= 0.00007543 Iteration 3 RMS(Cart)= 0.00000959 RMS(Int)= 0.00007481 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54396 0.00060 0.00000 0.00118 0.00123 2.54519 R2 2.75648 -0.00007 0.00000 -0.00052 -0.00048 2.75600 R3 2.05652 0.00003 0.00000 0.00016 0.00016 2.05667 R4 2.78638 -0.00036 0.00000 -0.00176 -0.00175 2.78464 R5 2.05950 0.00001 0.00000 -0.00018 -0.00018 2.05933 R6 2.81204 -0.00155 0.00000 -0.00139 -0.00142 2.81062 R7 2.53331 0.00310 0.00000 0.00490 0.00490 2.53821 R8 2.78843 -0.00053 0.00000 -0.00337 -0.00342 2.78501 R9 2.53696 0.00052 0.00000 0.00106 0.00106 2.53802 R10 2.54411 0.00038 0.00000 0.00101 0.00100 2.54511 R11 2.05968 0.00003 0.00000 -0.00029 -0.00029 2.05939 R12 2.05704 0.00000 0.00000 -0.00015 -0.00015 2.05689 R13 2.65644 0.00239 0.00000 0.00327 0.00327 2.65970 R14 5.87571 0.00092 0.00000 0.15538 0.15538 6.03109 R15 2.65234 0.00125 0.00000 0.00165 0.00165 2.65398 R16 2.03987 0.00023 0.00000 -0.00116 -0.00116 2.03871 R17 2.04725 0.00013 0.00000 0.00171 0.00171 2.04896 R18 2.05216 0.00015 0.00000 0.00017 0.00017 2.05233 R19 2.03906 -0.00002 0.00000 -0.00021 -0.00021 2.03885 A1 2.10429 0.00008 0.00000 0.00129 0.00121 2.10551 A2 2.13109 -0.00005 0.00000 -0.00092 -0.00090 2.13019 A3 2.04776 -0.00004 0.00000 -0.00029 -0.00027 2.04749 A4 2.13251 -0.00028 0.00000 -0.00154 -0.00164 2.13088 A5 2.12136 0.00013 0.00000 0.00009 0.00014 2.12150 A6 2.02931 0.00015 0.00000 0.00144 0.00148 2.03079 A7 2.04463 -0.00003 0.00000 -0.00235 -0.00255 2.04208 A8 2.09555 0.00124 0.00000 0.00344 0.00351 2.09906 A9 2.14286 -0.00122 0.00000 -0.00091 -0.00084 2.14203 A10 2.03920 0.00092 0.00000 0.00305 0.00268 2.04188 A11 2.15516 -0.00332 0.00000 -0.01387 -0.01384 2.14132 A12 2.08881 0.00239 0.00000 0.01096 0.01099 2.09980 A13 2.13438 -0.00054 0.00000 -0.00334 -0.00356 2.13081 A14 2.02931 0.00029 0.00000 0.00138 0.00150 2.03081 A15 2.11943 0.00025 0.00000 0.00196 0.00208 2.12151 A16 2.10626 -0.00015 0.00000 -0.00018 -0.00032 2.10594 A17 2.04708 0.00008 0.00000 0.00028 0.00034 2.04743 A18 2.12979 0.00007 0.00000 -0.00004 0.00002 2.12981 A19 1.83602 0.00127 0.00000 0.03292 0.03292 1.86894 A20 2.41001 0.00037 0.00000 0.00713 0.00713 2.41714 A21 1.99765 -0.00107 0.00000 -0.01408 -0.01404 1.98361 A22 2.14041 0.00144 0.00000 0.01060 0.01060 2.15101 A23 2.16500 -0.00112 0.00000 -0.01059 -0.01066 2.15434 A24 1.99322 -0.00027 0.00000 0.00469 0.00468 1.99789 A25 0.56111 0.00018 0.00000 -0.00682 -0.00688 0.55423 A26 1.97764 -0.00032 0.00000 0.00015 0.00018 1.97782 A27 2.15586 -0.00014 0.00000 -0.00015 -0.00017 2.15569 A28 2.15747 0.00010 0.00000 -0.00139 -0.00141 2.15607 A29 1.96980 0.00004 0.00000 0.00165 0.00163 1.97143 D1 -0.02677 0.00013 0.00000 0.01568 0.01564 -0.01113 D2 3.11905 0.00016 0.00000 0.01945 0.01941 3.13847 D3 3.12479 0.00007 0.00000 0.00728 0.00728 3.13207 D4 -0.01257 0.00010 0.00000 0.01105 0.01106 -0.00152 D5 -0.03400 0.00004 0.00000 -0.01082 -0.01080 -0.04480 D6 3.11792 -0.00002 0.00000 -0.01798 -0.01792 3.10000 D7 3.09809 0.00009 0.00000 -0.00281 -0.00283 3.09526 D8 -0.03318 0.00003 0.00000 -0.00998 -0.00995 -0.04313 D9 0.09683 -0.00014 0.00000 0.01249 0.01245 0.10929 D10 -3.02749 -0.00017 0.00000 0.00148 0.00147 -3.02601 D11 -3.04878 -0.00017 0.00000 0.00889 0.00886 -3.03992 D12 0.11009 -0.00020 0.00000 -0.00211 -0.00212 0.10797 D13 -0.10592 -0.00006 0.00000 -0.04387 -0.04390 -0.14983 D14 3.04180 -0.00017 0.00000 -0.07045 -0.07029 2.97151 D15 3.01789 0.00000 0.00000 -0.03250 -0.03259 2.98530 D16 -0.11757 -0.00012 0.00000 -0.05907 -0.05898 -0.17655 D17 3.11083 0.00026 0.00000 0.00831 0.00830 3.11913 D18 -0.01931 -0.00012 0.00000 -0.00390 -0.00391 -0.02322 D19 -0.01248 0.00022 0.00000 -0.00332 -0.00331 -0.01579 D20 3.14056 -0.00016 0.00000 -0.01553 -0.01552 3.12504 D21 0.05238 0.00019 0.00000 0.05076 0.05072 0.10310 D22 -3.10117 0.00024 0.00000 0.05169 0.05165 -3.04952 D23 -3.09510 0.00028 0.00000 0.07618 0.07636 -3.01875 D24 0.03454 0.00033 0.00000 0.07711 0.07729 0.11182 D25 0.59523 -0.00005 0.00000 0.01636 0.01636 0.61160 D26 3.13819 -0.00003 0.00000 0.01939 0.01936 -3.12563 D27 -0.02244 0.00011 0.00000 0.03031 0.03025 0.00781 D28 -2.54006 -0.00016 0.00000 -0.01091 -0.01084 -2.55091 D29 0.00290 -0.00014 0.00000 -0.00787 -0.00785 -0.00495 D30 3.12545 0.00000 0.00000 0.00305 0.00305 3.12850 D31 0.01896 -0.00017 0.00000 -0.02379 -0.02370 -0.00474 D32 -3.13346 -0.00011 0.00000 -0.01628 -0.01624 3.13349 D33 -3.11007 -0.00023 0.00000 -0.02476 -0.02467 -3.13475 D34 0.02070 -0.00016 0.00000 -0.01725 -0.01721 0.00349 D35 1.17648 0.00007 0.00000 -0.16432 -0.16432 1.01216 D36 1.64181 0.00026 0.00000 0.04103 0.04100 1.68281 D37 -0.95261 -0.00040 0.00000 0.03547 0.03546 -0.91715 D38 -2.62372 -0.00026 0.00000 0.04446 0.04452 -2.57920 Item Value Threshold Converged? Maximum Force 0.003318 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.248849 0.001800 NO RMS Displacement 0.058310 0.001200 NO Predicted change in Energy=-2.266346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.016959 1.659569 0.666285 2 6 0 -1.860605 1.224362 1.202444 3 6 0 -0.635972 2.043864 1.192961 4 6 0 -0.760615 3.438579 0.691623 5 6 0 -2.043408 3.814057 0.070785 6 6 0 -3.103320 2.983167 0.059985 7 1 0 -3.918786 1.050307 0.665901 8 1 0 -1.780071 0.239425 1.661759 9 1 0 -2.093756 4.808421 -0.372313 10 1 0 -4.052613 3.264291 -0.392291 11 8 0 3.148235 3.090155 0.523217 12 16 0 3.549066 3.275473 -0.813167 13 8 0 3.736484 4.333148 -1.717939 14 6 0 0.226329 4.342049 0.807792 15 1 0 0.140406 5.359774 0.460299 16 1 0 1.184688 4.124339 1.265811 17 6 0 0.528535 1.525902 1.616896 18 1 0 1.465530 2.075019 1.613759 19 1 0 0.630860 0.521256 1.996727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346858 0.000000 3 C 2.468637 1.473567 0.000000 4 C 2.873431 2.524614 1.487314 0.000000 5 C 2.438081 2.832065 2.524626 1.473765 0.000000 6 C 1.458413 2.437817 2.872931 2.468731 1.346814 7 H 1.088344 2.134076 3.470132 3.959615 3.392568 8 H 2.130180 1.089750 2.187403 3.495002 3.921547 9 H 3.441839 3.921696 3.495424 2.187623 1.089784 10 H 2.183643 3.392549 3.959280 3.470230 2.133913 11 O 6.330613 5.388043 3.982901 3.927959 5.261358 12 S 6.921893 6.126523 4.801662 4.567751 5.687461 13 O 7.644706 7.037087 5.729968 5.179782 6.072573 14 C 4.211251 3.772402 2.484667 1.343060 2.444108 15 H 4.868562 4.653650 3.483506 2.134558 2.703702 16 H 4.907989 4.205673 2.765589 2.141065 3.456149 17 C 3.673153 2.443498 1.343161 2.485230 3.773725 18 H 4.600328 3.457741 2.143444 2.768637 4.209236 19 H 4.046284 2.707885 2.137578 3.485724 4.658702 6 7 8 9 10 6 C 0.000000 7 H 2.183591 0.000000 8 H 3.441626 2.494667 0.000000 9 H 2.130176 4.304886 5.011144 0.000000 10 H 1.088458 2.457520 4.305041 2.494365 0.000000 11 O 6.269607 7.356910 5.806129 5.588638 7.260901 12 S 6.715808 7.931445 6.613815 5.863934 7.613329 13 O 7.194886 8.663885 7.655932 6.002357 7.973069 14 C 3.673192 5.295061 4.646119 2.644417 4.572866 15 H 4.041072 5.923750 5.599081 2.447184 4.764385 16 H 4.598184 5.987905 4.902971 3.728218 5.560422 17 C 4.211646 4.572662 2.643236 4.648471 5.295823 18 H 4.910533 5.562313 3.729026 4.907594 5.990702 19 H 4.874021 4.769724 2.450351 5.604968 5.930141 11 12 13 14 15 11 O 0.000000 12 S 1.407455 0.000000 13 O 2.629420 1.404426 0.000000 14 C 3.191513 3.847814 4.324417 0.000000 15 H 3.768576 4.193446 4.327870 1.078841 0.000000 16 H 2.340192 3.260829 3.931670 1.084265 1.807118 17 C 3.241273 4.253212 5.412272 2.945617 4.023299 18 H 2.247505 3.416457 4.621319 2.706405 3.725056 19 H 3.886856 4.898688 6.162318 4.021899 5.100237 16 17 18 19 16 H 0.000000 17 C 2.702900 0.000000 18 H 2.097534 1.086048 0.000000 19 H 3.717952 1.078914 1.804860 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 -3.655687 -0.206710 -0.657521 2 6 0 -2.771106 -1.179694 -0.366240 3 6 0 -1.435816 -0.884980 0.182891 4 6 0 -1.149875 0.530181 0.540186 5 6 0 -2.147270 1.536863 0.135492 6 6 0 -3.323635 1.193990 -0.423534 7 1 0 -4.638481 -0.424576 -1.071214 8 1 0 -3.004628 -2.231091 -0.532336 9 1 0 -1.886882 2.578398 0.322661 10 1 0 -4.062718 1.937884 -0.715287 11 8 0 2.532527 -0.836698 0.519670 12 16 0 3.262443 -0.119450 -0.446617 13 8 0 3.869216 1.139475 -0.585703 14 6 0 -0.052380 0.898898 1.220894 15 1 0 0.156790 1.920582 1.497136 16 1 0 0.707073 0.200211 1.553609 17 6 0 -0.534475 -1.868972 0.335944 18 1 0 0.470151 -1.708122 0.715884 19 1 0 -0.732874 -2.901757 0.095009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0543957 0.3967345 0.3587765 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 314.3649661820 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.008685 0.001047 -0.002859 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152720439250E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9995 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 0.000011818 -0.000024296 0.000047418 2 6 -0.000075439 -0.000011043 -0.000078779 3 6 0.000272389 -0.000169036 0.000269581 4 6 -0.000261432 -0.000202007 0.000384698 5 6 0.000060746 0.000025388 -0.000036058 6 6 0.000014592 0.000022259 -0.000008575 7 1 0.000004726 0.000005238 0.000012405 8 1 0.000025159 -0.000021023 -0.000060741 9 1 0.000016508 -0.000021564 -0.000034219 10 1 -0.000001359 0.000007425 0.000013863 11 8 0.000213895 0.000381963 -0.000209249 12 16 0.000142462 -0.000324592 -0.000190087 13 8 0.000040596 -0.000051502 0.000218284 14 6 -0.000563702 -0.000036935 -0.000281609 15 1 0.000465671 0.000134386 -0.000009982 16 1 -0.000124217 0.000055841 0.000190618 17 6 -0.000313232 0.000123590 -0.000062845 18 1 0.000014071 0.000040227 0.000051452 19 1 0.000056747 0.000065679 -0.000216176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563702 RMS 0.000176451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000903274 RMS 0.000151589 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 20 22 23 24 25 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 --- -0.00490 0.00080 0.00170 0.00544 0.00829 Eigenvalues --- 0.01067 0.01741 0.01907 0.02080 0.02309 Eigenvalues --- 0.02344 0.02801 0.03019 0.03109 0.04152 Eigenvalues --- 0.04263 0.05903 0.06764 0.08333 0.09726 Eigenvalues --- 0.10335 0.10649 0.10942 0.11148 0.11211 Eigenvalues --- 0.13054 0.14688 0.14857 0.15035 0.16576 Eigenvalues --- 0.17046 0.22522 0.26058 0.26255 0.26470 Eigenvalues --- 0.26663 0.27486 0.27628 0.27859 0.28067 Eigenvalues --- 0.37244 0.40020 0.40509 0.43635 0.45908 Eigenvalues --- 0.51212 0.63935 0.65922 0.69664 0.73515 Eigenvalues --- 2.43951 Eigenvectors required to have negative eigenvalues: D35 D15 D37 D13 D36 1 -0.39940 -0.27478 0.26427 -0.26118 0.23372 D16 D12 D14 D38 D10 1 -0.23061 0.21970 -0.21701 0.21378 0.21058 RFO step: Lambda0=3.867485974D-06 Lambda=-4.41648251D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02244432 RMS(Int)= 0.00055273 Iteration 2 RMS(Cart)= 0.00090685 RMS(Int)= 0.00001625 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00001612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54519 -0.00002 0.00000 -0.00008 -0.00008 2.54512 R2 2.75600 0.00005 0.00000 0.00023 0.00023 2.75623 R3 2.05667 -0.00001 0.00000 -0.00001 -0.00001 2.05667 R4 2.78464 0.00003 0.00000 0.00013 0.00013 2.78477 R5 2.05933 0.00000 0.00000 0.00002 0.00002 2.05934 R6 2.81062 -0.00007 0.00000 0.00021 0.00021 2.81083 R7 2.53821 -0.00037 0.00000 -0.00057 -0.00057 2.53764 R8 2.78501 -0.00006 0.00000 0.00050 0.00050 2.78551 R9 2.53802 0.00021 0.00000 -0.00041 -0.00041 2.53760 R10 2.54511 0.00000 0.00000 -0.00015 -0.00015 2.54496 R11 2.05939 -0.00001 0.00000 -0.00006 -0.00006 2.05934 R12 2.05689 0.00000 0.00000 -0.00006 -0.00006 2.05683 R13 2.65970 -0.00002 0.00000 -0.00148 -0.00148 2.65822 R14 6.03109 0.00038 0.00000 0.04515 0.04515 6.07623 R15 2.65398 -0.00017 0.00000 -0.00058 -0.00058 2.65340 R16 2.03871 0.00009 0.00000 -0.00024 -0.00024 2.03847 R17 2.04896 -0.00004 0.00000 0.00034 0.00034 2.04930 R18 2.05233 0.00003 0.00000 0.00015 0.00015 2.05249 R19 2.03885 -0.00013 0.00000 -0.00038 -0.00038 2.03847 A1 2.10551 0.00000 0.00000 0.00029 0.00028 2.10579 A2 2.13019 0.00000 0.00000 -0.00017 -0.00017 2.13002 A3 2.04749 0.00001 0.00000 -0.00012 -0.00012 2.04737 A4 2.13088 -0.00003 0.00000 0.00036 0.00036 2.13123 A5 2.12150 0.00002 0.00000 0.00008 0.00008 2.12158 A6 2.03079 0.00001 0.00000 -0.00045 -0.00045 2.03034 A7 2.04208 0.00002 0.00000 -0.00029 -0.00029 2.04179 A8 2.09906 0.00020 0.00000 0.00130 0.00130 2.10036 A9 2.14203 -0.00022 0.00000 -0.00103 -0.00103 2.14100 A10 2.04188 0.00004 0.00000 0.00069 0.00069 2.04257 A11 2.14132 -0.00005 0.00000 0.00227 0.00227 2.14359 A12 2.09980 0.00000 0.00000 -0.00288 -0.00288 2.09692 A13 2.13081 -0.00003 0.00000 -0.00018 -0.00018 2.13063 A14 2.03081 0.00001 0.00000 -0.00006 -0.00006 2.03075 A15 2.12151 0.00002 0.00000 0.00024 0.00024 2.12174 A16 2.10594 0.00001 0.00000 -0.00009 -0.00009 2.10585 A17 2.04743 0.00000 0.00000 -0.00003 -0.00003 2.04740 A18 2.12981 -0.00001 0.00000 0.00012 0.00012 2.12993 A19 1.86894 0.00090 0.00000 0.02993 0.02993 1.89887 A20 2.41714 -0.00029 0.00000 0.00230 0.00230 2.41944 A21 1.98361 0.00002 0.00000 0.00628 0.00622 1.98983 A22 2.15101 0.00032 0.00000 0.00875 0.00874 2.15975 A23 2.15434 -0.00006 0.00000 -0.00258 -0.00254 2.15180 A24 1.99789 -0.00031 0.00000 -0.00949 -0.00948 1.98842 A25 0.55423 0.00007 0.00000 -0.01652 -0.01650 0.53772 A26 1.97782 -0.00027 0.00000 -0.00611 -0.00618 1.97164 A27 2.15569 -0.00003 0.00000 -0.00080 -0.00080 2.15489 A28 2.15607 0.00005 0.00000 0.00073 0.00073 2.15679 A29 1.97143 -0.00002 0.00000 0.00008 0.00008 1.97150 D1 -0.01113 0.00006 0.00000 0.00219 0.00219 -0.00894 D2 3.13847 0.00006 0.00000 0.00317 0.00317 -3.14155 D3 3.13207 0.00003 0.00000 0.00065 0.00065 3.13272 D4 -0.00152 0.00003 0.00000 0.00162 0.00162 0.00011 D5 -0.04480 0.00000 0.00000 0.00250 0.00250 -0.04230 D6 3.10000 -0.00003 0.00000 0.00183 0.00183 3.10183 D7 3.09526 0.00003 0.00000 0.00397 0.00397 3.09923 D8 -0.04313 0.00000 0.00000 0.00330 0.00330 -0.03983 D9 0.10929 -0.00007 0.00000 -0.00652 -0.00651 0.10277 D10 -3.02601 0.00005 0.00000 -0.00363 -0.00362 -3.02963 D11 -3.03992 -0.00007 0.00000 -0.00744 -0.00744 -3.04736 D12 0.10797 0.00004 0.00000 -0.00455 -0.00455 0.10342 D13 -0.14983 0.00001 0.00000 0.00619 0.00619 -0.14364 D14 2.97151 0.00013 0.00000 0.01101 0.01102 2.98253 D15 2.98530 -0.00011 0.00000 0.00323 0.00323 2.98853 D16 -0.17655 0.00001 0.00000 0.00805 0.00806 -0.16849 D17 3.11913 -0.00001 0.00000 -0.00213 -0.00213 3.11700 D18 -0.02322 0.00010 0.00000 -0.00178 -0.00178 -0.02500 D19 -0.01579 0.00011 0.00000 0.00093 0.00093 -0.01487 D20 3.12504 0.00022 0.00000 0.00128 0.00128 3.12632 D21 0.10310 0.00005 0.00000 -0.00191 -0.00191 0.10119 D22 -3.04952 0.00005 0.00000 -0.00219 -0.00219 -3.05171 D23 -3.01875 -0.00007 0.00000 -0.00667 -0.00667 -3.02541 D24 0.11182 -0.00006 0.00000 -0.00695 -0.00695 0.10488 D25 0.61160 -0.00011 0.00000 -0.02237 -0.02240 0.58920 D26 -3.12563 -0.00016 0.00000 -0.01577 -0.01574 -3.14138 D27 0.00781 -0.00021 0.00000 -0.00613 -0.00612 0.00169 D28 -2.55091 0.00001 0.00000 -0.01735 -0.01738 -2.56829 D29 -0.00495 -0.00004 0.00000 -0.01075 -0.01072 -0.01567 D30 3.12850 -0.00009 0.00000 -0.00111 -0.00110 3.12739 D31 -0.00474 -0.00005 0.00000 -0.00251 -0.00250 -0.00725 D32 3.13349 -0.00002 0.00000 -0.00181 -0.00181 3.13168 D33 -3.13475 -0.00006 0.00000 -0.00221 -0.00221 -3.13696 D34 0.00349 -0.00003 0.00000 -0.00151 -0.00151 0.00197 D35 1.01216 0.00017 0.00000 -0.10024 -0.10024 0.91192 D36 1.68281 0.00002 0.00000 0.02324 0.02323 1.70605 D37 -0.91715 -0.00014 0.00000 0.01133 0.01140 -0.90575 D38 -2.57920 -0.00014 0.00000 0.01321 0.01315 -2.56605 Item Value Threshold Converged? Maximum Force 0.000903 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.134638 0.001800 NO RMS Displacement 0.022746 0.001200 NO Predicted change in Energy=-2.051082D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.023658 1.656902 0.671706 2 6 0 -1.862924 1.221384 1.197955 3 6 0 -0.640813 2.044768 1.188537 4 6 0 -0.771121 3.440470 0.691075 5 6 0 -2.058998 3.816558 0.080586 6 6 0 -3.117532 2.984001 0.073947 7 1 0 -3.923476 1.044682 0.672022 8 1 0 -1.776202 0.232748 1.648122 9 1 0 -2.113927 4.812695 -0.357890 10 1 0 -4.070966 3.265818 -0.369018 11 8 0 3.167724 3.097645 0.537390 12 16 0 3.620314 3.273388 -0.782837 13 8 0 3.760536 4.310097 -1.719386 14 6 0 0.215533 4.345380 0.795357 15 1 0 0.137196 5.360925 0.440176 16 1 0 1.177454 4.127855 1.246366 17 6 0 0.527245 1.529916 1.605482 18 1 0 1.461870 2.083194 1.599365 19 1 0 0.635773 0.524731 1.981579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346817 0.000000 3 C 2.468907 1.473637 0.000000 4 C 2.873223 2.524541 1.487425 0.000000 5 C 2.438054 2.832294 2.525479 1.474031 0.000000 6 C 1.458533 2.438083 2.873778 2.468776 1.346733 7 H 1.088341 2.133940 3.470279 3.959483 3.392547 8 H 2.130199 1.089758 2.187177 3.495084 3.921842 9 H 3.441905 3.921883 3.496129 2.187797 1.089755 10 H 2.183706 3.392722 3.960163 3.470343 2.133888 11 O 6.358222 5.409633 4.004685 3.956722 5.295670 12 S 6.990786 6.180628 4.853146 4.635195 5.770192 13 O 7.666946 7.048002 5.741046 5.206005 6.111502 14 C 4.211361 3.773781 2.486109 1.342841 2.442139 15 H 4.874873 4.659454 3.487440 2.139191 2.708808 16 H 4.907665 4.206402 2.765627 2.139577 3.454065 17 C 3.673823 2.444214 1.342861 2.484373 3.773949 18 H 4.600243 3.458050 2.142787 2.766485 4.208058 19 H 4.048334 2.709775 2.137545 3.485152 4.659580 6 7 8 9 10 6 C 0.000000 7 H 2.183621 0.000000 8 H 3.441887 2.494553 0.000000 9 H 2.130218 4.305010 5.011393 0.000000 10 H 1.088429 2.457431 4.305150 2.494585 0.000000 11 O 6.303343 7.383624 5.820977 5.624834 7.297157 12 S 6.798263 7.999532 6.654130 5.952441 7.702408 13 O 7.230656 8.684803 7.656393 6.051082 8.015388 14 C 3.671935 5.295396 4.648436 2.640974 4.571138 15 H 4.046868 5.930663 5.605214 2.450515 4.770000 16 H 4.596723 5.987930 4.904829 3.725027 5.558640 17 C 4.212406 4.573371 2.643924 4.648361 5.296750 18 H 4.910119 5.562412 3.729832 4.905848 5.990443 19 H 4.875896 4.772006 2.452360 5.605408 5.932306 11 12 13 14 15 11 O 0.000000 12 S 1.406671 0.000000 13 O 2.629545 1.404119 0.000000 14 C 3.215403 3.902870 4.346518 0.000000 15 H 3.783647 4.240953 4.347015 1.078713 0.000000 16 H 2.350565 3.288669 3.937158 1.084443 1.803479 17 C 3.251265 4.279116 5.407247 2.946235 4.023270 18 H 2.250963 3.427875 4.610538 2.705045 3.720483 19 H 3.887974 4.909643 6.147380 4.022571 5.100320 16 17 18 19 16 H 0.000000 17 C 2.702040 0.000000 18 H 2.094311 1.086130 0.000000 19 H 3.717049 1.078714 1.804808 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 -3.672972 -0.231035 -0.653715 2 6 0 -2.775378 -1.192419 -0.363917 3 6 0 -1.442943 -0.880886 0.183046 4 6 0 -1.171768 0.539377 0.531973 5 6 0 -2.183248 1.533050 0.129123 6 6 0 -3.358070 1.174274 -0.422930 7 1 0 -4.653717 -0.461865 -1.065228 8 1 0 -2.995083 -2.246729 -0.530448 9 1 0 -1.934412 2.578121 0.312080 10 1 0 -4.108249 1.908060 -0.711837 11 8 0 2.545701 -0.815637 0.535125 12 16 0 3.313395 -0.132604 -0.425518 13 8 0 3.869904 1.142189 -0.617223 14 6 0 -0.073070 0.927897 1.199161 15 1 0 0.138390 1.953012 1.460013 16 1 0 0.696339 0.239479 1.530987 17 6 0 -0.529460 -1.852753 0.338931 18 1 0 0.473859 -1.676822 0.715862 19 1 0 -0.714844 -2.889035 0.103606 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0662495 0.3909156 0.3539916 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 313.9331839527 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005779 0.000589 -0.001638 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152914438276E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9995 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 0.000002527 0.000039103 -0.000035913 2 6 0.000087423 -0.000025665 0.000015095 3 6 -0.000099465 0.000258419 0.000101415 4 6 -0.000696331 0.000311182 -0.000245502 5 6 0.000064357 -0.000128331 0.000098635 6 6 -0.000044706 -0.000087209 0.000038214 7 1 -0.000003117 0.000011562 0.000018507 8 1 -0.000016009 0.000016682 0.000008554 9 1 0.000008071 -0.000011187 -0.000019257 10 1 0.000007988 -0.000009054 -0.000007100 11 8 -0.000071843 0.000319573 0.000390467 12 16 0.000239332 -0.000347157 -0.000627893 13 8 0.000084079 0.000073155 0.000118681 14 6 0.000691573 -0.000417035 -0.000250637 15 1 -0.000326162 -0.000015244 0.000178369 16 1 0.000014352 -0.000047074 0.000267446 17 6 0.000007834 0.000037626 0.000022540 18 1 0.000014434 0.000024355 0.000131470 19 1 0.000035663 -0.000003700 -0.000203091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696331 RMS 0.000214879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000804324 RMS 0.000164027 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 22 23 24 25 26 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 --- -0.00431 -0.00013 0.00164 0.00483 0.00824 Eigenvalues --- 0.01067 0.01821 0.01908 0.02083 0.02309 Eigenvalues --- 0.02344 0.02798 0.03018 0.03099 0.04150 Eigenvalues --- 0.04250 0.05867 0.06767 0.08321 0.09711 Eigenvalues --- 0.10336 0.10649 0.10942 0.11148 0.11210 Eigenvalues --- 0.13032 0.14670 0.14857 0.15028 0.16586 Eigenvalues --- 0.17053 0.22531 0.26057 0.26256 0.26471 Eigenvalues --- 0.26663 0.27487 0.27628 0.27859 0.28067 Eigenvalues --- 0.37262 0.40024 0.40513 0.43646 0.45910 Eigenvalues --- 0.51211 0.63939 0.65919 0.69666 0.73515 Eigenvalues --- 2.43098 Eigenvectors required to have negative eigenvalues: D35 D15 D13 D16 D14 1 0.38853 0.27918 0.26921 0.23772 0.22775 D12 D37 D11 D10 D9 1 -0.22265 -0.22219 -0.21318 -0.21085 -0.20138 RFO step: Lambda0=9.180863033D-07 Lambda=-2.15033464D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.17212980 RMS(Int)= 0.03701784 Iteration 2 RMS(Cart)= 0.03254968 RMS(Int)= 0.01477146 Iteration 3 RMS(Cart)= 0.02269564 RMS(Int)= 0.00160192 Iteration 4 RMS(Cart)= 0.00154586 RMS(Int)= 0.00105826 Iteration 5 RMS(Cart)= 0.00000575 RMS(Int)= 0.00105825 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54512 -0.00002 0.00000 0.00097 0.00110 2.54622 R2 2.75623 -0.00006 0.00000 -0.00228 -0.00202 2.75421 R3 2.05667 0.00000 0.00000 0.00015 0.00015 2.05682 R4 2.78477 -0.00007 0.00000 -0.00252 -0.00264 2.78213 R5 2.05934 -0.00001 0.00000 -0.00016 -0.00016 2.05918 R6 2.81083 -0.00026 0.00000 -0.00134 -0.00160 2.80923 R7 2.53764 0.00001 0.00000 0.00666 0.00666 2.54430 R8 2.78551 -0.00010 0.00000 -0.00423 -0.00435 2.78116 R9 2.53760 0.00018 0.00000 0.00251 0.00251 2.54012 R10 2.54496 0.00007 0.00000 0.00119 0.00133 2.54628 R11 2.05934 0.00000 0.00000 0.00041 0.00041 2.05975 R12 2.05683 -0.00001 0.00000 -0.00019 -0.00019 2.05664 R13 2.65822 0.00055 0.00000 0.00513 0.00513 2.66335 R14 6.07623 0.00022 0.00000 0.16731 0.16731 6.24354 R15 2.65340 -0.00002 0.00000 0.00108 0.00108 2.65448 R16 2.03847 -0.00005 0.00000 -0.00015 -0.00015 2.03832 R17 2.04930 0.00013 0.00000 0.00191 0.00191 2.05122 R18 2.05249 0.00002 0.00000 -0.00026 -0.00026 2.05223 R19 2.03847 -0.00006 0.00000 -0.00047 -0.00047 2.03801 A1 2.10579 -0.00003 0.00000 0.00070 0.00045 2.10624 A2 2.13002 0.00002 0.00000 -0.00078 -0.00066 2.12937 A3 2.04737 0.00001 0.00000 0.00008 0.00021 2.04758 A4 2.13123 -0.00005 0.00000 0.00010 -0.00055 2.13068 A5 2.12158 0.00001 0.00000 -0.00200 -0.00169 2.11989 A6 2.03034 0.00003 0.00000 0.00195 0.00227 2.03261 A7 2.04179 0.00010 0.00000 0.00512 0.00405 2.04584 A8 2.10036 0.00003 0.00000 -0.00361 -0.00309 2.09727 A9 2.14100 -0.00013 0.00000 -0.00145 -0.00092 2.14007 A10 2.04257 -0.00001 0.00000 0.00349 0.00242 2.04499 A11 2.14359 -0.00052 0.00000 -0.01791 -0.01738 2.12621 A12 2.09692 0.00053 0.00000 0.01431 0.01483 2.11175 A13 2.13063 -0.00002 0.00000 0.00137 0.00073 2.13137 A14 2.03075 0.00001 0.00000 -0.00023 0.00009 2.03084 A15 2.12174 0.00001 0.00000 -0.00110 -0.00078 2.12096 A16 2.10585 0.00000 0.00000 0.00079 0.00053 2.10638 A17 2.04740 0.00000 0.00000 0.00015 0.00027 2.04767 A18 2.12993 0.00001 0.00000 -0.00094 -0.00081 2.12912 A19 1.89887 0.00080 0.00000 0.16913 0.16913 2.06800 A20 2.41944 -0.00025 0.00000 0.00862 0.00862 2.42806 A21 1.98983 0.00027 0.00000 0.05756 0.05418 2.04401 A22 2.15975 -0.00031 0.00000 -0.02469 -0.02839 2.13136 A23 2.15180 0.00018 0.00000 -0.00087 0.00015 2.15195 A24 1.98842 0.00012 0.00000 0.05025 0.04547 2.03389 A25 0.53772 0.00002 0.00000 -0.14484 -0.14254 0.39518 A26 1.97164 0.00013 0.00000 0.02558 0.02803 1.99967 A27 2.15489 0.00005 0.00000 -0.00089 -0.00089 2.15399 A28 2.15679 -0.00002 0.00000 -0.00068 -0.00069 2.15610 A29 1.97150 -0.00003 0.00000 0.00157 0.00156 1.97306 D1 -0.00894 0.00002 0.00000 0.00283 0.00280 -0.00614 D2 -3.14155 0.00000 0.00000 -0.00407 -0.00406 3.13757 D3 3.13272 0.00003 0.00000 0.00326 0.00322 3.13594 D4 0.00011 0.00000 0.00000 -0.00364 -0.00363 -0.00353 D5 -0.04230 0.00001 0.00000 0.03249 0.03246 -0.00985 D6 3.10183 -0.00001 0.00000 0.03491 0.03491 3.13674 D7 3.09923 0.00000 0.00000 0.03208 0.03205 3.13128 D8 -0.03983 -0.00001 0.00000 0.03450 0.03450 -0.00532 D9 0.10277 -0.00003 0.00000 -0.06812 -0.06810 0.03467 D10 -3.02963 0.00002 0.00000 -0.07522 -0.07518 -3.10481 D11 -3.04736 -0.00001 0.00000 -0.06158 -0.06159 -3.10894 D12 0.10342 0.00004 0.00000 -0.06868 -0.06866 0.03476 D13 -0.14364 0.00002 0.00000 0.09703 0.09708 -0.04656 D14 2.98253 0.00004 0.00000 0.08908 0.08919 3.07172 D15 2.98853 -0.00002 0.00000 0.10430 0.10433 3.09286 D16 -0.16849 -0.00001 0.00000 0.09635 0.09644 -0.07204 D17 3.11700 0.00008 0.00000 0.02094 0.02091 3.13791 D18 -0.02500 0.00014 0.00000 0.01273 0.01270 -0.01230 D19 -0.01487 0.00013 0.00000 0.01338 0.01341 -0.00145 D20 3.12632 0.00019 0.00000 0.00517 0.00520 3.13152 D21 0.10119 -0.00001 0.00000 -0.06782 -0.06780 0.03339 D22 -3.05171 0.00001 0.00000 -0.06340 -0.06340 -3.11511 D23 -3.02541 -0.00002 0.00000 -0.05980 -0.05968 -3.08510 D24 0.10488 0.00000 0.00000 -0.05537 -0.05529 0.04959 D25 0.58920 -0.00004 0.00000 -0.15363 -0.15361 0.43558 D26 -3.14138 0.00017 0.00000 0.01834 0.01749 -3.12389 D27 0.00169 -0.00017 0.00000 -0.00820 -0.00734 -0.00565 D28 -2.56829 -0.00003 0.00000 -0.16192 -0.16192 -2.73021 D29 -0.01567 0.00019 0.00000 0.01005 0.00918 -0.00649 D30 3.12739 -0.00016 0.00000 -0.01650 -0.01565 3.11175 D31 -0.00725 -0.00001 0.00000 0.00240 0.00242 -0.00483 D32 3.13168 0.00001 0.00000 -0.00013 -0.00015 3.13153 D33 -3.13696 -0.00003 0.00000 -0.00226 -0.00221 -3.13916 D34 0.00197 -0.00001 0.00000 -0.00480 -0.00478 -0.00280 D35 0.91192 0.00023 0.00000 -0.53475 -0.53475 0.37716 D36 1.70605 -0.00002 0.00000 0.16347 0.16698 1.87303 D37 -0.90575 -0.00006 0.00000 0.03543 0.03150 -0.87425 D38 -2.56605 -0.00012 0.00000 0.11025 0.11066 -2.45539 Item Value Threshold Converged? Maximum Force 0.000804 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.720251 0.001800 NO RMS Displacement 0.160714 0.001200 NO Predicted change in Energy=-1.477351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.053541 1.631328 0.691349 2 6 0 -1.857002 1.201623 1.137598 3 6 0 -0.663819 2.064025 1.129557 4 6 0 -0.836701 3.459439 0.647017 5 6 0 -2.172402 3.842069 0.161753 6 6 0 -3.214414 2.988077 0.183853 7 1 0 -3.933695 0.991024 0.693065 8 1 0 -1.723198 0.191236 1.523084 9 1 0 -2.277907 4.860257 -0.212688 10 1 0 -4.203527 3.276181 -0.167018 11 8 0 3.246137 3.142618 0.617825 12 16 0 4.001454 3.282551 -0.563819 13 8 0 4.032548 4.086203 -1.715484 14 6 0 0.170779 4.348836 0.674490 15 1 0 0.046272 5.366883 0.340538 16 1 0 1.162168 4.114845 1.049472 17 6 0 0.522453 1.581581 1.545199 18 1 0 1.435615 2.169242 1.558342 19 1 0 0.662808 0.575140 1.906401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347402 0.000000 3 C 2.467797 1.472238 0.000000 4 C 2.873732 2.525751 1.486578 0.000000 5 C 2.438084 2.832615 2.524660 1.471728 0.000000 6 C 1.457464 2.437953 2.872936 2.467838 1.347435 7 H 1.088423 2.134155 3.468998 3.960627 3.393067 8 H 2.129662 1.089672 2.187347 3.497788 3.922192 9 H 3.441638 3.922504 3.496544 2.185969 1.089974 10 H 2.182843 3.392933 3.959793 3.468682 2.133961 11 O 6.478838 5.484492 4.088153 4.095216 5.482499 12 S 7.353566 6.445664 5.110490 4.990506 6.241475 13 O 7.876034 7.151761 5.851439 5.448287 6.487297 14 C 4.216796 3.772441 2.474672 1.344171 2.451572 15 H 4.866855 4.648349 3.469244 2.124126 2.698061 16 H 4.905946 4.196429 2.747091 2.141729 3.461475 17 C 3.676856 2.443831 1.346385 2.486037 3.779679 18 H 4.603645 3.457548 2.145356 2.767407 4.215044 19 H 4.050078 2.707947 2.140141 3.486224 4.664230 6 7 8 9 10 6 C 0.000000 7 H 2.182862 0.000000 8 H 3.440870 2.492968 0.000000 9 H 2.130574 4.304996 5.012022 0.000000 10 H 1.088328 2.456521 4.304110 2.493871 0.000000 11 O 6.476954 7.495666 5.850166 5.844237 7.492083 12 S 7.260474 8.354486 6.832499 6.484044 8.214572 13 O 7.571778 8.879317 7.667315 6.532948 8.419431 14 C 3.681293 5.303013 4.646816 2.654186 4.581842 15 H 4.039225 5.925585 5.596138 2.442240 4.763343 16 H 4.601453 5.987746 4.893297 3.739359 5.565419 17 C 4.218492 4.575166 2.641306 4.656383 5.304550 18 H 4.917569 5.564746 3.727178 4.916133 6.000175 19 H 4.880808 4.772104 2.446904 5.612537 5.939352 11 12 13 14 15 11 O 0.000000 12 S 1.409385 0.000000 13 O 2.636878 1.404691 0.000000 14 C 3.303937 4.164666 4.549090 0.000000 15 H 3.906838 4.561334 4.664522 1.078631 0.000000 16 H 2.339759 3.370010 3.985585 1.085457 1.820827 17 C 3.273425 4.409615 5.406103 2.922244 4.000808 18 H 2.260536 3.510919 4.597471 2.670512 3.692997 19 H 3.863413 4.957683 6.066364 4.000060 5.078666 16 17 18 19 16 H 0.000000 17 C 2.659400 0.000000 18 H 2.029555 1.085994 0.000000 19 H 3.676031 1.078467 1.805419 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 -3.764484 -0.392375 -0.628866 2 6 0 -2.774720 -1.266643 -0.361445 3 6 0 -1.472007 -0.834062 0.170811 4 6 0 -1.298850 0.615902 0.449263 5 6 0 -2.423243 1.503815 0.112611 6 6 0 -3.581525 1.033758 -0.390388 7 1 0 -4.725318 -0.712978 -1.027207 8 1 0 -2.898977 -2.335788 -0.531370 9 1 0 -2.272539 2.567216 0.298385 10 1 0 -4.415018 1.691277 -0.630004 11 8 0 2.588504 -0.661773 0.613035 12 16 0 3.576809 -0.173314 -0.265047 13 8 0 3.976707 1.042902 -0.843022 14 6 0 -0.177566 1.101026 1.009775 15 1 0 -0.053280 2.149892 1.228583 16 1 0 0.662765 0.477196 1.297691 17 6 0 -0.495250 -1.735778 0.384370 18 1 0 0.485257 -1.474935 0.771603 19 1 0 -0.607661 -2.791731 0.196176 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1896296 0.3580072 0.3277467 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 311.6443627376 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999136 0.040439 0.003309 -0.009054 Ang= 4.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151220123627E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9996 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 0.000258453 -0.000563773 0.000236221 2 6 -0.000904903 -0.000082895 -0.000291337 3 6 0.003463099 -0.002486091 0.001091547 4 6 0.002035479 -0.001461011 0.002159689 5 6 -0.000278738 0.000286957 -0.000648161 6 6 0.000310288 0.000718259 0.000000284 7 1 0.000023282 0.000048631 0.000071187 8 1 0.000099045 -0.000013523 -0.000042489 9 1 0.000000095 -0.000091290 -0.000052123 10 1 0.000021624 -0.000022645 -0.000163471 11 8 0.001304750 0.000984081 -0.002523469 12 16 -0.001259312 -0.000276564 0.001202980 13 8 -0.000099125 -0.000530089 0.001333549 14 6 -0.003601252 0.000996986 0.000035944 15 1 0.002339124 0.000647446 -0.000095548 16 1 -0.000287289 0.000744136 -0.001178911 17 6 -0.003427543 0.001088831 -0.000544048 18 1 0.000057589 -0.000136824 -0.000329080 19 1 -0.000054665 0.000149378 -0.000262767 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601252 RMS 0.001202854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003762678 RMS 0.000799215 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 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 --- -0.00441 -0.00001 0.00165 0.00481 0.00826 Eigenvalues --- 0.01065 0.01720 0.01911 0.02089 0.02310 Eigenvalues --- 0.02346 0.02796 0.03018 0.03095 0.04155 Eigenvalues --- 0.04205 0.05323 0.06525 0.08220 0.09612 Eigenvalues --- 0.10336 0.10644 0.10942 0.11147 0.11209 Eigenvalues --- 0.12638 0.14465 0.14854 0.14997 0.16602 Eigenvalues --- 0.17033 0.22442 0.26026 0.26259 0.26472 Eigenvalues --- 0.26657 0.27486 0.27627 0.27855 0.28067 Eigenvalues --- 0.37275 0.40022 0.40521 0.43677 0.45914 Eigenvalues --- 0.51212 0.63958 0.65923 0.69674 0.73516 Eigenvalues --- 2.35322 Eigenvectors required to have negative eigenvalues: D35 D15 D13 D37 D16 1 -0.46997 -0.26383 -0.25320 0.22924 -0.22122 D36 D12 D14 D11 D10 1 0.21849 0.21159 -0.21058 0.20128 0.19939 RFO step: Lambda0=3.023999404D-05 Lambda=-4.44449059D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04548506 RMS(Int)= 0.00135334 Iteration 2 RMS(Cart)= 0.00144254 RMS(Int)= 0.00010700 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00010698 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54622 -0.00037 0.00000 -0.00074 -0.00073 2.54549 R2 2.75421 0.00037 0.00000 0.00136 0.00138 2.75559 R3 2.05682 -0.00005 0.00000 -0.00007 -0.00007 2.05675 R4 2.78213 0.00056 0.00000 0.00176 0.00174 2.78387 R5 2.05918 0.00001 0.00000 0.00028 0.00028 2.05946 R6 2.80923 0.00142 0.00000 0.00088 0.00086 2.81008 R7 2.54430 -0.00376 0.00000 -0.00531 -0.00531 2.53898 R8 2.78116 0.00035 0.00000 0.00362 0.00361 2.78478 R9 2.54012 0.00047 0.00000 -0.00156 -0.00156 2.53855 R10 2.54628 -0.00046 0.00000 -0.00111 -0.00109 2.54519 R11 2.05975 -0.00007 0.00000 -0.00019 -0.00019 2.05956 R12 2.05664 0.00003 0.00000 0.00005 0.00005 2.05669 R13 2.66335 -0.00293 0.00000 -0.00569 -0.00569 2.65766 R14 6.24354 -0.00011 0.00000 -0.02345 -0.02345 6.22008 R15 2.65448 -0.00140 0.00000 -0.00137 -0.00137 2.65311 R16 2.03832 0.00037 0.00000 -0.00090 -0.00090 2.03742 R17 2.05122 -0.00083 0.00000 0.00050 0.00050 2.05171 R18 2.05223 -0.00003 0.00000 0.00043 0.00043 2.05266 R19 2.03801 -0.00023 0.00000 -0.00043 -0.00043 2.03757 A1 2.10624 0.00003 0.00000 0.00035 0.00030 2.10653 A2 2.12937 -0.00002 0.00000 -0.00006 -0.00004 2.12933 A3 2.04758 -0.00001 0.00000 -0.00028 -0.00026 2.04732 A4 2.13068 0.00019 0.00000 0.00189 0.00180 2.13248 A5 2.11989 -0.00001 0.00000 0.00078 0.00083 2.12072 A6 2.03261 -0.00019 0.00000 -0.00268 -0.00264 2.02997 A7 2.04584 -0.00029 0.00000 -0.00166 -0.00179 2.04405 A8 2.09727 -0.00028 0.00000 0.00304 0.00309 2.10036 A9 2.14007 0.00057 0.00000 -0.00140 -0.00135 2.13873 A10 2.04499 -0.00033 0.00000 0.00097 0.00076 2.04574 A11 2.12621 0.00282 0.00000 0.01775 0.01770 2.14391 A12 2.11175 -0.00249 0.00000 -0.01817 -0.01822 2.09353 A13 2.13137 0.00025 0.00000 0.00051 0.00045 2.13182 A14 2.03084 -0.00010 0.00000 -0.00030 -0.00027 2.03057 A15 2.12096 -0.00015 0.00000 -0.00021 -0.00019 2.12078 A16 2.10638 0.00014 0.00000 -0.00065 -0.00068 2.10570 A17 2.04767 -0.00005 0.00000 0.00005 0.00006 2.04773 A18 2.12912 -0.00009 0.00000 0.00061 0.00063 2.12975 A19 2.06800 0.00071 0.00000 0.03532 0.03532 2.10332 A20 2.42806 -0.00067 0.00000 -0.00638 -0.00638 2.42168 A21 2.04401 -0.00053 0.00000 0.00404 0.00384 2.04785 A22 2.13136 0.00190 0.00000 0.04461 0.04446 2.17582 A23 2.15195 -0.00044 0.00000 -0.00874 -0.00870 2.14325 A24 2.03389 -0.00135 0.00000 -0.04601 -0.04568 1.98820 A25 0.39518 -0.00036 0.00000 -0.03351 -0.03356 0.36162 A26 1.99967 -0.00144 0.00000 -0.03511 -0.03567 1.96399 A27 2.15399 0.00007 0.00000 -0.00115 -0.00115 2.15284 A28 2.15610 -0.00010 0.00000 0.00148 0.00148 2.15758 A29 1.97306 0.00003 0.00000 -0.00029 -0.00029 1.97277 D1 -0.00614 0.00008 0.00000 0.00245 0.00244 -0.00370 D2 3.13757 0.00014 0.00000 0.00580 0.00583 -3.13978 D3 3.13594 -0.00001 0.00000 0.00017 0.00015 3.13610 D4 -0.00353 0.00005 0.00000 0.00351 0.00354 0.00001 D5 -0.00985 -0.00008 0.00000 0.01102 0.01100 0.00115 D6 3.13674 -0.00017 0.00000 0.00909 0.00911 -3.13734 D7 3.13128 0.00000 0.00000 0.01320 0.01318 -3.13872 D8 -0.00532 -0.00009 0.00000 0.01127 0.01130 0.00597 D9 0.03467 0.00005 0.00000 -0.02670 -0.02665 0.00802 D10 -3.10481 0.00015 0.00000 -0.01903 -0.01895 -3.12376 D11 -3.10894 -0.00001 0.00000 -0.02988 -0.02987 -3.13881 D12 0.03476 0.00009 0.00000 -0.02222 -0.02217 0.01259 D13 -0.04656 -0.00018 0.00000 0.03704 0.03700 -0.00957 D14 3.07172 0.00013 0.00000 0.06340 0.06364 3.13535 D15 3.09286 -0.00028 0.00000 0.02918 0.02912 3.12198 D16 -0.07204 0.00003 0.00000 0.05553 0.05576 -0.01629 D17 3.13791 -0.00036 0.00000 -0.01440 -0.01442 3.12349 D18 -0.01230 0.00011 0.00000 -0.00705 -0.00707 -0.01937 D19 -0.00145 -0.00026 0.00000 -0.00631 -0.00629 -0.00774 D20 3.13152 0.00021 0.00000 0.00104 0.00106 3.13258 D21 0.03339 0.00020 0.00000 -0.02570 -0.02575 0.00764 D22 -3.11511 0.00021 0.00000 -0.02583 -0.02591 -3.14102 D23 -3.08510 -0.00018 0.00000 -0.05233 -0.05208 -3.13718 D24 0.04959 -0.00016 0.00000 -0.05246 -0.05225 -0.00265 D25 0.43558 -0.00029 0.00000 -0.05084 -0.05091 0.38468 D26 -3.12389 -0.00060 0.00000 -0.05512 -0.05506 3.10424 D27 -0.00565 0.00031 0.00000 -0.01375 -0.01372 -0.01937 D28 -2.73021 0.00006 0.00000 -0.02321 -0.02329 -2.75350 D29 -0.00649 -0.00025 0.00000 -0.02750 -0.02744 -0.03393 D30 3.11175 0.00066 0.00000 0.01388 0.01389 3.12564 D31 -0.00483 -0.00008 0.00000 0.00149 0.00153 -0.00330 D32 3.13153 0.00002 0.00000 0.00351 0.00351 3.13504 D33 -3.13916 -0.00009 0.00000 0.00162 0.00170 -3.13746 D34 -0.00280 0.00001 0.00000 0.00364 0.00368 0.00088 D35 0.37716 0.00038 0.00000 -0.06785 -0.06785 0.30931 D36 1.87303 0.00005 0.00000 -0.00799 -0.00805 1.86498 D37 -0.87425 -0.00043 0.00000 -0.02519 -0.02492 -0.89918 D38 -2.45539 0.00031 0.00000 -0.02665 -0.02687 -2.48226 Item Value Threshold Converged? Maximum Force 0.003763 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.215191 0.001800 NO RMS Displacement 0.045443 0.001200 NO Predicted change in Energy=-2.146636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.044669 1.619354 0.664944 2 6 0 -1.846852 1.190182 1.107091 3 6 0 -0.663131 2.066445 1.141218 4 6 0 -0.842409 3.466322 0.672746 5 6 0 -2.184635 3.853155 0.203268 6 6 0 -3.218950 2.990483 0.200224 7 1 0 -3.916117 0.967939 0.636304 8 1 0 -1.701317 0.167960 1.455791 9 1 0 -2.299968 4.881999 -0.137317 10 1 0 -4.210941 3.279970 -0.141340 11 8 0 3.235115 3.199489 0.630060 12 16 0 4.015001 3.274195 -0.537880 13 8 0 4.027599 3.972329 -1.755901 14 6 0 0.156708 4.364212 0.661271 15 1 0 0.068288 5.375428 0.297887 16 1 0 1.158769 4.133542 1.009769 17 6 0 0.519040 1.593814 1.570496 18 1 0 1.425645 2.191340 1.600630 19 1 0 0.666853 0.585001 1.921275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347014 0.000000 3 C 2.469504 1.473159 0.000000 4 C 2.874248 2.525545 1.487032 0.000000 5 C 2.437759 2.832387 2.527263 1.473641 0.000000 6 C 1.458196 2.438472 2.876027 2.469341 1.346856 7 H 1.088385 2.133750 3.470385 3.961177 3.392642 8 H 2.129924 1.089821 2.186557 3.497152 3.922125 9 H 3.441374 3.922165 3.498747 2.187423 1.089872 10 H 2.183559 3.393333 3.962898 3.470515 2.133826 11 O 6.475626 5.485550 4.091625 4.086469 5.475684 12 S 7.350117 6.435088 5.114973 5.009687 6.270564 13 O 7.836705 7.102551 5.833407 5.465468 6.514936 14 C 4.216999 3.779878 2.486407 1.343344 2.439843 15 H 4.892169 4.673206 3.492212 2.148155 2.720648 16 H 4.910086 4.207921 2.758530 2.136231 3.450712 17 C 3.677050 2.444404 1.343573 2.483100 3.779390 18 H 4.602867 3.457620 2.142345 2.762357 4.212881 19 H 4.052609 2.710692 2.138228 3.484065 4.665121 6 7 8 9 10 6 C 0.000000 7 H 2.183321 0.000000 8 H 3.441845 2.493364 0.000000 9 H 2.129858 4.304682 5.011840 0.000000 10 H 1.088354 2.457058 4.305072 2.493659 0.000000 11 O 6.471738 7.491326 5.851526 5.835825 7.486340 12 S 7.277042 8.342670 6.804389 6.528730 8.235497 13 O 7.569869 8.823356 7.590036 6.594347 8.423759 14 C 3.673522 5.303131 4.657472 2.634598 4.571229 15 H 4.062441 5.951131 5.620494 2.457948 4.784942 16 H 4.596343 5.992911 4.909671 3.720061 5.557646 17 C 4.219112 4.575483 2.641250 4.655706 5.305302 18 H 4.916506 5.564265 3.727322 4.913278 5.999223 19 H 4.883423 4.775081 2.449250 5.612844 5.942231 11 12 13 14 15 11 O 0.000000 12 S 1.406374 0.000000 13 O 2.630232 1.403967 0.000000 14 C 3.291526 4.184797 4.580402 0.000000 15 H 3.856662 4.548652 4.675775 1.078158 0.000000 16 H 2.308212 3.360321 3.988120 1.085719 1.799502 17 C 3.292366 4.414824 5.388156 2.938210 4.015385 18 H 2.287478 3.528536 4.605256 2.685883 3.698375 19 H 3.885712 4.948667 6.024137 4.016253 5.093315 16 17 18 19 16 H 0.000000 17 C 2.678411 0.000000 18 H 2.047557 1.086221 0.000000 19 H 3.696616 1.078238 1.805243 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 -3.747762 -0.412141 -0.660810 2 6 0 -2.751797 -1.276478 -0.386180 3 6 0 -1.467337 -0.837359 0.186129 4 6 0 -1.310319 0.615025 0.463959 5 6 0 -2.447450 1.491477 0.131717 6 6 0 -3.591535 1.012830 -0.393627 7 1 0 -4.693745 -0.739149 -1.088319 8 1 0 -2.853649 -2.343704 -0.582047 9 1 0 -2.316927 2.553153 0.340589 10 1 0 -4.432412 1.661116 -0.632719 11 8 0 2.589320 -0.590710 0.659505 12 16 0 3.586455 -0.173899 -0.240427 13 8 0 3.958426 0.984218 -0.941517 14 6 0 -0.191368 1.139002 0.991186 15 1 0 -0.033330 2.189724 1.174023 16 1 0 0.667822 0.535021 1.266479 17 6 0 -0.491288 -1.728814 0.426596 18 1 0 0.479208 -1.456929 0.831680 19 1 0 -0.589083 -2.786166 0.239409 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1753120 0.3570810 0.3285435 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 311.6040070381 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.010068 0.000198 -0.001403 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151865478484E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9996 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 0.000127506 -0.000100951 -0.000093912 2 6 -0.000108128 -0.000042911 0.000033414 3 6 0.000601752 0.000212568 0.000222211 4 6 -0.000663145 0.001742099 -0.001085309 5 6 -0.000261938 -0.000281012 0.000152167 6 6 -0.000030308 0.000002097 0.000168679 7 1 -0.000011095 0.000053427 0.000090379 8 1 -0.000079749 0.000099745 0.000150986 9 1 0.000074207 -0.000074592 -0.000135755 10 1 0.000045209 -0.000060326 -0.000088035 11 8 -0.000360017 0.000308051 0.000425437 12 16 0.000127670 -0.000227648 -0.000697883 13 8 0.000191216 -0.000007243 0.000290985 14 6 0.002030385 -0.001426348 -0.000147259 15 1 -0.001645437 -0.000254192 0.000800274 16 1 0.000334965 -0.000032710 -0.000005187 17 6 -0.000328949 0.000164361 0.000023572 18 1 -0.000041197 -0.000030297 0.000099867 19 1 -0.000002947 -0.000044117 -0.000204630 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030385 RMS 0.000536902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001405379 RMS 0.000330384 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 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 --- -0.00440 -0.00195 0.00151 0.00452 0.00820 Eigenvalues --- 0.01063 0.01888 0.02031 0.02254 0.02322 Eigenvalues --- 0.02365 0.02821 0.03018 0.03132 0.04175 Eigenvalues --- 0.04186 0.05255 0.06776 0.08202 0.09593 Eigenvalues --- 0.10336 0.10648 0.10942 0.11149 0.11208 Eigenvalues --- 0.12558 0.14503 0.14857 0.14997 0.16647 Eigenvalues --- 0.17110 0.22516 0.26064 0.26269 0.26475 Eigenvalues --- 0.26659 0.27487 0.27627 0.27858 0.28067 Eigenvalues --- 0.37277 0.40049 0.40530 0.43702 0.45935 Eigenvalues --- 0.51216 0.63964 0.65926 0.69684 0.73550 Eigenvalues --- 2.33596 Eigenvectors required to have negative eigenvalues: D35 D15 D13 D37 D16 1 -0.33585 -0.30205 -0.28052 0.27595 -0.26000 D14 D12 D10 D11 D36 1 -0.23847 0.22736 0.22383 0.20652 0.20378 RFO step: Lambda0=6.408522428D-06 Lambda=-1.95610300D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.990 Iteration 1 RMS(Cart)= 0.14246201 RMS(Int)= 0.04226593 Iteration 2 RMS(Cart)= 0.02875994 RMS(Int)= 0.01894869 Iteration 3 RMS(Cart)= 0.02829738 RMS(Int)= 0.00248607 Iteration 4 RMS(Cart)= 0.00249771 RMS(Int)= 0.00157262 Iteration 5 RMS(Cart)= 0.00001485 RMS(Int)= 0.00157259 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00157259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54549 -0.00018 0.00000 -0.00196 -0.00179 2.54370 R2 2.75559 -0.00007 0.00000 0.00017 0.00039 2.75598 R3 2.05675 -0.00003 0.00000 -0.00050 -0.00050 2.05625 R4 2.78387 0.00005 0.00000 0.00343 0.00339 2.78725 R5 2.05946 -0.00006 0.00000 -0.00061 -0.00061 2.05885 R6 2.81008 -0.00010 0.00000 0.00272 0.00250 2.81258 R7 2.53898 -0.00039 0.00000 -0.00881 -0.00881 2.53017 R8 2.78478 0.00007 0.00000 0.00096 0.00080 2.78558 R9 2.53855 -0.00060 0.00000 -0.00053 -0.00053 2.53802 R10 2.54519 0.00001 0.00000 -0.00092 -0.00086 2.54433 R11 2.05956 -0.00004 0.00000 0.00031 0.00031 2.05987 R12 2.05669 -0.00003 0.00000 -0.00047 -0.00047 2.05622 R13 2.65766 0.00050 0.00000 -0.00273 -0.00273 2.65493 R14 6.22008 -0.00006 0.00000 -0.08651 -0.08651 6.13357 R15 2.65311 -0.00025 0.00000 -0.00530 -0.00530 2.64782 R16 2.03742 -0.00037 0.00000 0.00037 0.00037 2.03779 R17 2.05171 0.00031 0.00000 -0.00004 -0.00004 2.05167 R18 2.05266 -0.00005 0.00000 -0.00101 -0.00101 2.05165 R19 2.03757 -0.00003 0.00000 -0.00001 -0.00001 2.03757 A1 2.10653 -0.00002 0.00000 -0.00175 -0.00189 2.10464 A2 2.12933 0.00002 0.00000 0.00167 0.00171 2.13104 A3 2.04732 0.00000 0.00000 0.00010 0.00014 2.04747 A4 2.13248 0.00002 0.00000 0.00152 0.00110 2.13358 A5 2.12072 -0.00004 0.00000 -0.00093 -0.00077 2.11995 A6 2.02997 0.00002 0.00000 -0.00052 -0.00036 2.02961 A7 2.04405 0.00006 0.00000 0.00156 0.00073 2.04478 A8 2.10036 -0.00020 0.00000 -0.01013 -0.00975 2.09062 A9 2.13873 0.00013 0.00000 0.00868 0.00906 2.14779 A10 2.04574 -0.00010 0.00000 -0.00534 -0.00634 2.03940 A11 2.14391 -0.00088 0.00000 0.00112 0.00151 2.14541 A12 2.09353 0.00098 0.00000 0.00415 0.00453 2.09806 A13 2.13182 0.00002 0.00000 0.00490 0.00422 2.13604 A14 2.03057 -0.00004 0.00000 -0.00270 -0.00244 2.02813 A15 2.12078 0.00002 0.00000 -0.00208 -0.00182 2.11896 A16 2.10570 0.00002 0.00000 -0.00022 -0.00046 2.10524 A17 2.04773 -0.00004 0.00000 -0.00011 0.00001 2.04774 A18 2.12975 0.00001 0.00000 0.00034 0.00046 2.13021 A19 2.10332 0.00075 0.00000 0.19660 0.19660 2.29992 A20 2.42168 0.00022 0.00000 0.00432 0.00432 2.42600 A21 2.04785 0.00069 0.00000 0.08005 0.07536 2.12321 A22 2.17582 -0.00141 0.00000 -0.05796 -0.06296 2.11286 A23 2.14325 0.00064 0.00000 0.02769 0.02860 2.17185 A24 1.98820 0.00089 0.00000 0.04713 0.03999 2.02819 A25 0.36162 -0.00017 0.00000 -0.15809 -0.15366 0.20797 A26 1.96399 0.00077 0.00000 0.03090 0.03422 1.99822 A27 2.15284 0.00009 0.00000 0.00163 0.00161 2.15445 A28 2.15758 -0.00009 0.00000 -0.00213 -0.00215 2.15543 A29 1.97277 0.00000 0.00000 0.00052 0.00050 1.97327 D1 -0.00370 -0.00003 0.00000 -0.00051 -0.00054 -0.00424 D2 -3.13978 -0.00011 0.00000 -0.01622 -0.01631 3.12710 D3 3.13610 0.00004 0.00000 0.01034 0.01039 -3.13670 D4 0.00001 -0.00004 0.00000 -0.00537 -0.00538 -0.00537 D5 0.00115 -0.00003 0.00000 0.01410 0.01418 0.01533 D6 -3.13734 -0.00004 0.00000 0.01090 0.01100 -3.12634 D7 -3.13872 -0.00009 0.00000 0.00375 0.00376 -3.13496 D8 0.00597 -0.00010 0.00000 0.00054 0.00057 0.00655 D9 0.00802 0.00007 0.00000 -0.05189 -0.05204 -0.04402 D10 -3.12376 -0.00002 0.00000 -0.06476 -0.06484 3.09459 D11 -3.13881 0.00014 0.00000 -0.03695 -0.03704 3.10733 D12 0.01259 0.00005 0.00000 -0.04982 -0.04984 -0.03725 D13 -0.00957 -0.00005 0.00000 0.08833 0.08822 0.07865 D14 3.13535 -0.00022 0.00000 0.11166 0.11153 -3.03630 D15 3.12198 0.00004 0.00000 0.10139 0.10136 -3.05985 D16 -0.01629 -0.00013 0.00000 0.12472 0.12467 0.10839 D17 3.12349 0.00013 0.00000 0.02391 0.02391 -3.13578 D18 -0.01937 0.00022 0.00000 0.03454 0.03454 0.01516 D19 -0.00774 0.00003 0.00000 0.01037 0.01038 0.00264 D20 3.13258 0.00013 0.00000 0.02100 0.02100 -3.12960 D21 0.00764 -0.00001 0.00000 -0.07971 -0.07971 -0.07206 D22 -3.14102 0.00006 0.00000 -0.06111 -0.06106 3.08111 D23 -3.13718 0.00016 0.00000 -0.10234 -0.10236 3.04365 D24 -0.00265 0.00022 0.00000 -0.08374 -0.08371 -0.08636 D25 0.38468 0.00006 0.00000 -0.14904 -0.14866 0.23601 D26 3.10424 0.00080 0.00000 0.05979 0.05764 -3.12131 D27 -0.01937 0.00009 0.00000 0.01236 0.01395 -0.00543 D28 -2.75350 -0.00012 0.00000 -0.12507 -0.12457 -2.87807 D29 -0.03393 0.00063 0.00000 0.08376 0.08173 0.04780 D30 3.12564 -0.00009 0.00000 0.03632 0.03804 -3.11951 D31 -0.00330 0.00005 0.00000 0.02816 0.02827 0.02498 D32 3.13504 0.00006 0.00000 0.03152 0.03161 -3.11653 D33 -3.13746 -0.00002 0.00000 0.00862 0.00867 -3.12879 D34 0.00088 -0.00001 0.00000 0.01198 0.01201 0.01289 D35 0.30931 0.00039 0.00000 -0.56424 -0.56424 -0.25493 D36 1.86498 0.00001 0.00000 0.09478 0.10030 1.96528 D37 -0.89918 -0.00011 0.00000 -0.06543 -0.07131 -0.97048 D38 -2.48226 0.00010 0.00000 0.03562 0.03597 -2.44629 Item Value Threshold Converged? Maximum Force 0.001405 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.746444 0.001800 NO RMS Displacement 0.160067 0.001200 NO Predicted change in Energy=-7.186241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.061368 1.600679 0.662954 2 6 0 -1.844275 1.171609 1.045681 3 6 0 -0.675885 2.069854 1.104876 4 6 0 -0.878176 3.477424 0.665539 5 6 0 -2.252631 3.872245 0.307963 6 6 0 -3.273772 2.994870 0.291392 7 1 0 -3.922737 0.936932 0.624424 8 1 0 -1.672483 0.136499 1.339007 9 1 0 -2.399316 4.919648 0.044115 10 1 0 -4.281788 3.287343 0.004457 11 8 0 3.233774 3.420094 0.618714 12 16 0 4.233888 3.430638 -0.367939 13 8 0 4.347723 3.577328 -1.756746 14 6 0 0.127908 4.360820 0.559613 15 1 0 -0.055537 5.379136 0.255927 16 1 0 1.166440 4.138528 0.784961 17 6 0 0.499822 1.603663 1.544257 18 1 0 1.395476 2.212921 1.617256 19 1 0 0.656967 0.582927 1.854083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346066 0.000000 3 C 2.471021 1.474952 0.000000 4 C 2.878976 2.528762 1.488352 0.000000 5 C 2.437229 2.829208 2.523849 1.474066 0.000000 6 C 1.458403 2.436533 2.875139 2.472190 1.346399 7 H 1.088119 2.133666 3.472231 3.965494 3.391971 8 H 2.128350 1.089498 2.187666 3.499466 3.918599 9 H 3.440469 3.919055 3.495247 2.186331 1.090039 10 H 2.183548 3.391452 3.961785 3.472425 2.133473 11 O 6.552941 5.569970 4.164726 4.112616 5.513769 12 S 7.591590 6.636686 5.303470 5.215694 6.536573 13 O 8.040939 7.209849 5.974780 5.760856 6.922042 14 C 4.219068 3.781115 2.488357 1.343061 2.443154 15 H 4.845351 4.639674 3.472304 2.112114 2.664704 16 H 4.932537 4.234972 2.788534 2.152156 3.462438 17 C 3.668621 2.435168 1.338909 2.486364 3.775034 18 H 4.598803 3.450655 2.138584 2.770239 4.216194 19 H 4.034925 2.693747 2.132782 3.485314 4.655734 6 7 8 9 10 6 C 0.000000 7 H 2.183386 0.000000 8 H 3.439754 2.492983 0.000000 9 H 2.128518 4.303440 5.008347 0.000000 10 H 1.088104 2.457176 4.303175 2.491926 0.000000 11 O 6.529633 7.575076 5.947451 5.857519 7.541791 12 S 7.549143 8.586844 6.974972 6.810751 8.525019 13 O 7.913362 9.002342 7.593804 7.111080 8.812173 14 C 3.675485 5.304238 4.657655 2.639108 4.572305 15 H 4.005374 5.901204 5.592211 2.397768 4.722291 16 H 4.611621 6.014625 4.937883 3.724730 5.569281 17 C 4.212498 4.566142 2.629374 4.653083 5.298072 18 H 4.916425 5.558530 3.715014 4.919511 5.998903 19 H 4.869310 4.755109 2.427125 5.605711 5.926743 11 12 13 14 15 11 O 0.000000 12 S 1.404928 0.000000 13 O 2.628386 1.401164 0.000000 14 C 3.245745 4.310993 4.877111 0.000000 15 H 3.845651 4.752370 5.165856 1.078353 0.000000 16 H 2.194916 3.352539 4.110447 1.085700 1.819949 17 C 3.410358 4.575759 5.440433 2.951230 4.027706 18 H 2.415303 3.671568 4.686283 2.709023 3.739462 19 H 4.026859 5.083425 5.968769 4.028403 5.105428 16 17 18 19 16 H 0.000000 17 C 2.728818 0.000000 18 H 2.110245 1.085689 0.000000 19 H 3.747651 1.078235 1.805094 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 -3.811166 -0.522569 -0.629815 2 6 0 -2.770348 -1.327028 -0.344443 3 6 0 -1.503379 -0.809493 0.205493 4 6 0 -1.391974 0.663878 0.384266 5 6 0 -2.595525 1.462949 0.091311 6 6 0 -3.724162 0.914445 -0.396659 7 1 0 -4.746396 -0.907492 -1.031289 8 1 0 -2.824481 -2.403945 -0.500408 9 1 0 -2.520472 2.533633 0.281539 10 1 0 -4.601838 1.512796 -0.632520 11 8 0 2.594768 -0.284862 0.729797 12 16 0 3.747323 -0.109903 -0.054313 13 8 0 4.136186 0.542214 -1.231934 14 6 0 -0.254491 1.269321 0.762928 15 1 0 -0.212466 2.337934 0.901298 16 1 0 0.675392 0.751006 0.976026 17 6 0 -0.519072 -1.660139 0.522067 18 1 0 0.434293 -1.345019 0.934999 19 1 0 -0.588120 -2.727468 0.385571 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2863527 0.3336177 0.3120185 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 309.9547512237 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998082 0.061762 0.002877 -0.003029 Ang= 7.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.148280092179E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9996 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 -0.000612594 0.000552873 -0.000013950 2 6 0.000280025 0.000209597 0.000331165 3 6 -0.005047636 0.001520430 -0.001889498 4 6 0.000428962 -0.004037753 -0.000049718 5 6 0.000376456 0.000949677 -0.000033778 6 6 0.000016651 -0.000466489 0.000002933 7 1 -0.000008832 -0.000095532 -0.000151118 8 1 0.000108272 -0.000203760 -0.000234975 9 1 -0.000067462 -0.000018601 -0.000140941 10 1 -0.000124782 0.000097490 0.000294683 11 8 -0.000947246 -0.000120945 0.001354593 12 16 0.000641692 -0.000504524 0.000962899 13 8 0.000501464 0.000325173 -0.002207751 14 6 -0.003372271 0.001022551 0.001707732 15 1 0.003292410 0.001594597 -0.000951773 16 1 -0.001336573 -0.000178707 -0.000321929 17 6 0.005727540 -0.000553170 0.001035852 18 1 -0.000061274 0.000011495 -0.000234235 19 1 0.000205199 -0.000104401 0.000539810 ------------------------------------------------------------------- Cartesian Forces: Max 0.005727540 RMS 0.001486823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005820946 RMS 0.001173141 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 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 --- -0.00507 -0.00054 0.00160 0.00487 0.00832 Eigenvalues --- 0.01064 0.01845 0.02000 0.02151 0.02315 Eigenvalues --- 0.02346 0.02799 0.03017 0.03076 0.03855 Eigenvalues --- 0.04195 0.04604 0.06689 0.08147 0.09531 Eigenvalues --- 0.10334 0.10640 0.10942 0.11146 0.11205 Eigenvalues --- 0.12170 0.14341 0.14851 0.14966 0.16644 Eigenvalues --- 0.17100 0.22455 0.26058 0.26268 0.26474 Eigenvalues --- 0.26655 0.27480 0.27626 0.27853 0.28066 Eigenvalues --- 0.37283 0.40057 0.40530 0.43682 0.45934 Eigenvalues --- 0.51217 0.63950 0.65940 0.69682 0.73569 Eigenvalues --- 2.25950 Eigenvectors required to have negative eigenvalues: D15 D13 D37 D16 D14 1 -0.32199 -0.29658 0.29426 -0.28436 -0.25896 D12 D10 D11 D28 D9 1 0.24036 0.23973 0.21577 0.21547 0.21514 RFO step: Lambda0=2.202078101D-04 Lambda=-1.18196559D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.805 Iteration 1 RMS(Cart)= 0.15357382 RMS(Int)= 0.03287788 Iteration 2 RMS(Cart)= 0.04116681 RMS(Int)= 0.01038998 Iteration 3 RMS(Cart)= 0.01526033 RMS(Int)= 0.00061096 Iteration 4 RMS(Cart)= 0.00071658 RMS(Int)= 0.00021468 Iteration 5 RMS(Cart)= 0.00000140 RMS(Int)= 0.00021468 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54370 0.00092 0.00000 0.00071 0.00077 2.54447 R2 2.75598 0.00020 0.00000 -0.00038 -0.00032 2.75566 R3 2.05625 0.00007 0.00000 -0.00004 -0.00004 2.05620 R4 2.78725 -0.00013 0.00000 -0.00126 -0.00125 2.78600 R5 2.05885 0.00015 0.00000 -0.00001 -0.00001 2.05884 R6 2.81258 -0.00157 0.00000 -0.00017 -0.00023 2.81235 R7 2.53017 0.00582 0.00000 0.00528 0.00528 2.53545 R8 2.78558 -0.00021 0.00000 -0.00120 -0.00125 2.78433 R9 2.53802 0.00045 0.00000 0.00047 0.00047 2.53849 R10 2.54433 0.00036 0.00000 0.00051 0.00051 2.54484 R11 2.05987 0.00003 0.00000 -0.00096 -0.00096 2.05892 R12 2.05622 0.00006 0.00000 -0.00001 -0.00001 2.05621 R13 2.65493 0.00169 0.00000 0.00065 0.00065 2.65558 R14 6.13357 0.00028 0.00000 0.23256 0.23256 6.36612 R15 2.64782 0.00226 0.00000 0.00243 0.00243 2.65024 R16 2.03779 0.00121 0.00000 -0.00048 -0.00048 2.03731 R17 2.05167 -0.00131 0.00000 -0.00055 -0.00055 2.05113 R18 2.05165 -0.00006 0.00000 -0.00055 -0.00055 2.05110 R19 2.03757 0.00028 0.00000 -0.00066 -0.00066 2.03691 A1 2.10464 0.00014 0.00000 0.00154 0.00148 2.10612 A2 2.13104 -0.00009 0.00000 -0.00108 -0.00106 2.12998 A3 2.04747 -0.00005 0.00000 -0.00040 -0.00039 2.04708 A4 2.13358 -0.00043 0.00000 -0.00049 -0.00061 2.13297 A5 2.11995 0.00024 0.00000 0.00062 0.00067 2.12063 A6 2.02961 0.00019 0.00000 -0.00010 -0.00005 2.02956 A7 2.04478 -0.00010 0.00000 -0.00132 -0.00155 2.04322 A8 2.09062 0.00253 0.00000 0.00828 0.00840 2.09901 A9 2.14779 -0.00243 0.00000 -0.00697 -0.00685 2.14094 A10 2.03940 0.00127 0.00000 0.00587 0.00556 2.04496 A11 2.14541 -0.00294 0.00000 -0.00768 -0.00756 2.13786 A12 2.09806 0.00168 0.00000 0.00212 0.00224 2.10030 A13 2.13604 -0.00088 0.00000 -0.00335 -0.00358 2.13246 A14 2.02813 0.00053 0.00000 0.00134 0.00145 2.02958 A15 2.11896 0.00035 0.00000 0.00204 0.00215 2.12111 A16 2.10524 0.00001 0.00000 0.00109 0.00097 2.10621 A17 2.04774 0.00000 0.00000 -0.00072 -0.00067 2.04707 A18 2.13021 -0.00001 0.00000 -0.00037 -0.00032 2.12989 A19 2.29992 0.00072 0.00000 0.14422 0.14422 2.44415 A20 2.42600 0.00081 0.00000 0.00330 0.00330 2.42930 A21 2.12321 -0.00287 0.00000 -0.00668 -0.00741 2.11580 A22 2.11286 0.00423 0.00000 0.05869 0.05838 2.17125 A23 2.17185 -0.00280 0.00000 -0.02554 -0.02525 2.14660 A24 2.02819 -0.00139 0.00000 -0.04345 -0.04345 1.98473 A25 0.20797 -0.00004 0.00000 -0.06602 -0.06656 0.14141 A26 1.99822 -0.00141 0.00000 -0.03244 -0.03291 1.96530 A27 2.15445 -0.00036 0.00000 -0.00096 -0.00097 2.15349 A28 2.15543 0.00047 0.00000 -0.00049 -0.00050 2.15493 A29 1.97327 -0.00011 0.00000 0.00150 0.00149 1.97476 D1 -0.00424 0.00008 0.00000 0.01211 0.01207 0.00784 D2 3.12710 0.00023 0.00000 0.01503 0.01498 -3.14111 D3 -3.13670 -0.00007 0.00000 0.00414 0.00415 -3.13255 D4 -0.00537 0.00008 0.00000 0.00706 0.00706 0.00169 D5 0.01533 -0.00002 0.00000 -0.01337 -0.01333 0.00200 D6 -3.12634 0.00006 0.00000 -0.01818 -0.01812 3.13872 D7 -3.13496 0.00012 0.00000 -0.00577 -0.00578 -3.14074 D8 0.00655 0.00020 0.00000 -0.01059 -0.01057 -0.00403 D9 -0.04402 0.00002 0.00000 0.01878 0.01872 -0.02530 D10 3.09459 0.00006 0.00000 0.01700 0.01694 3.11153 D11 3.10733 -0.00012 0.00000 0.01599 0.01596 3.12329 D12 -0.03725 -0.00009 0.00000 0.01421 0.01418 -0.02307 D13 0.07865 -0.00010 0.00000 -0.04629 -0.04633 0.03232 D14 -3.03630 -0.00037 0.00000 -0.05995 -0.05995 -3.09625 D15 -3.05985 -0.00015 0.00000 -0.04447 -0.04453 -3.10438 D16 0.10839 -0.00042 0.00000 -0.05813 -0.05815 0.05024 D17 -3.13578 -0.00019 0.00000 0.01156 0.01155 -3.12423 D18 0.01516 -0.00039 0.00000 0.00449 0.00448 0.01965 D19 0.00264 -0.00015 0.00000 0.00968 0.00968 0.01232 D20 -3.12960 -0.00034 0.00000 0.00261 0.00261 -3.12699 D21 -0.07206 0.00020 0.00000 0.04752 0.04751 -0.02455 D22 3.08111 0.00001 0.00000 0.04529 0.04530 3.12641 D23 3.04365 0.00039 0.00000 0.06063 0.06066 3.10431 D24 -0.08636 0.00020 0.00000 0.05840 0.05845 -0.02791 D25 0.23601 -0.00029 0.00000 -0.05879 -0.05908 0.17693 D26 -3.12131 -0.00065 0.00000 -0.01580 -0.01540 -3.13670 D27 -0.00543 0.00023 0.00000 0.01957 0.01936 0.01393 D28 -2.87807 -0.00056 0.00000 -0.07294 -0.07317 -2.95123 D29 0.04780 -0.00092 0.00000 -0.02995 -0.02948 0.01832 D30 -3.11951 -0.00004 0.00000 0.00542 0.00528 -3.11423 D31 0.02498 -0.00018 0.00000 -0.01801 -0.01794 0.00704 D32 -3.11653 -0.00026 0.00000 -0.01296 -0.01291 -3.12944 D33 -3.12879 0.00003 0.00000 -0.01567 -0.01562 3.13877 D34 0.01289 -0.00006 0.00000 -0.01062 -0.01060 0.00229 D35 -0.25493 0.00021 0.00000 -0.49953 -0.49953 -0.75447 D36 1.96528 0.00014 0.00000 0.16120 0.16032 2.12560 D37 -0.97048 -0.00019 0.00000 0.10840 0.10938 -0.86110 D38 -2.44629 0.00011 0.00000 0.12203 0.12193 -2.32436 Item Value Threshold Converged? Maximum Force 0.005821 0.000450 NO RMS Force 0.001173 0.000300 NO Maximum Displacement 0.909701 0.001800 NO RMS Displacement 0.181243 0.001200 NO Predicted change in Energy=-6.785139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.109533 1.595304 0.771490 2 6 0 -1.863444 1.173121 1.057880 3 6 0 -0.699525 2.077260 1.021136 4 6 0 -0.950155 3.487793 0.618131 5 6 0 -2.344559 3.868032 0.331829 6 6 0 -3.357472 2.983133 0.398803 7 1 0 -3.967813 0.927462 0.807509 8 1 0 -1.662745 0.139395 1.337381 9 1 0 -2.513590 4.907470 0.052403 10 1 0 -4.384846 3.263950 0.176081 11 8 0 3.274135 3.462305 0.605893 12 16 0 4.438055 3.520828 -0.179377 13 8 0 4.829116 3.334152 -1.513200 14 6 0 0.037481 4.390434 0.498571 15 1 0 -0.109244 5.419723 0.213379 16 1 0 1.081447 4.151016 0.674438 17 6 0 0.520123 1.623058 1.347212 18 1 0 1.408111 2.247187 1.352735 19 1 0 0.718489 0.601533 1.628240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346475 0.000000 3 C 2.470373 1.474288 0.000000 4 C 2.875404 2.526892 1.488231 0.000000 5 C 2.437987 2.832166 2.527478 1.473402 0.000000 6 C 1.458232 2.437754 2.876211 2.469405 1.346672 7 H 1.088096 2.133401 3.471221 3.961997 3.392370 8 H 2.129107 1.089491 2.187036 3.498125 3.921574 9 H 3.441320 3.921611 3.498480 2.186289 1.089533 10 H 2.182961 3.392139 3.962820 3.470248 2.133528 11 O 6.653144 5.642639 4.228563 4.224384 5.639986 12 S 7.847157 6.837501 5.469903 5.447010 6.810707 13 O 8.441892 7.488048 6.210355 6.161668 7.426357 14 C 4.217930 3.778551 2.483350 1.343310 2.444346 15 H 4.892791 4.671619 3.488976 2.145532 2.723675 16 H 4.909725 4.205623 2.755453 2.137859 3.454704 17 C 3.675136 2.442857 1.341702 2.484051 3.778533 18 H 4.601293 3.455955 2.140318 2.764084 4.213303 19 H 4.046647 2.705255 2.134739 3.483560 4.661863 6 7 8 9 10 6 C 0.000000 7 H 2.182966 0.000000 8 H 3.440912 2.493020 0.000000 9 H 2.129602 4.304116 5.010953 0.000000 10 H 1.088100 2.455971 4.303638 2.493603 0.000000 11 O 6.652120 7.675407 5.995798 5.991044 7.673596 12 S 7.835410 8.852011 7.138235 7.092380 8.833794 13 O 8.414226 9.410834 7.776667 7.670839 9.367801 14 C 3.676433 5.303772 4.654644 2.640900 4.574926 15 H 4.064768 5.951634 5.617705 2.463573 4.788478 16 H 4.598253 5.991997 4.905424 3.726049 5.560181 17 C 4.217230 4.573478 2.639369 4.654815 5.303093 18 H 4.915525 5.562328 3.724672 4.914031 5.998056 19 H 4.878217 4.768779 2.443041 5.609874 5.936435 11 12 13 14 15 11 O 0.000000 12 S 1.405270 0.000000 13 O 2.631529 1.402448 0.000000 14 C 3.368808 4.536615 5.303085 0.000000 15 H 3.928461 4.943479 5.631881 1.078099 0.000000 16 H 2.299326 3.520362 4.415660 1.085410 1.799983 17 C 3.393665 4.613263 5.447680 2.934536 4.012024 18 H 2.348687 3.626306 4.593295 2.683604 3.696685 19 H 3.969954 5.062107 5.850906 4.011944 5.089393 16 17 18 19 16 H 0.000000 17 C 2.675496 0.000000 18 H 2.047281 1.085398 0.000000 19 H 3.693278 1.077887 1.805452 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 -3.917287 -0.682881 -0.447162 2 6 0 -2.808130 -1.397113 -0.177645 3 6 0 -1.533749 -0.757906 0.197711 4 6 0 -1.507939 0.729585 0.236893 5 6 0 -2.768043 1.432392 -0.061627 6 6 0 -3.897006 0.773938 -0.386288 7 1 0 -4.858610 -1.157904 -0.715894 8 1 0 -2.807899 -2.485800 -0.219483 9 1 0 -2.736533 2.520451 -0.014534 10 1 0 -4.823454 1.295828 -0.617128 11 8 0 2.614492 -0.085913 0.668107 12 16 0 3.884671 -0.020074 0.070534 13 8 0 4.451972 0.122122 -1.204147 14 6 0 -0.392671 1.424836 0.514891 15 1 0 -0.339949 2.500871 0.555721 16 1 0 0.563502 0.952358 0.716416 17 6 0 -0.461419 -1.508803 0.491698 18 1 0 0.495890 -1.092520 0.788946 19 1 0 -0.461925 -2.586062 0.454908 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5031822 0.3102412 0.2902673 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 307.9705060872 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997603 0.068929 0.003248 -0.005233 Ang= 7.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152128257976E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 0.9995 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 -0.000225193 0.000258850 -0.000058812 2 6 0.000673349 0.000187121 0.000166207 3 6 -0.002361413 0.000977552 -0.000638445 4 6 0.000046888 0.000336833 -0.000296709 5 6 0.000343949 0.000109051 0.000058823 6 6 -0.000050329 -0.000185874 -0.000145736 7 1 -0.000060261 -0.000105720 -0.000111267 8 1 0.000036376 -0.000140568 -0.000037873 9 1 -0.000057361 0.000140989 0.000137997 10 1 -0.000125751 0.000095753 0.000195008 11 8 -0.001217736 -0.000073690 0.000515607 12 16 0.000406430 0.000023887 0.000247564 13 8 0.000318006 -0.000056318 -0.000675149 14 6 0.000777977 -0.000395098 -0.000295840 15 1 -0.001130789 -0.000510662 -0.000009514 16 1 0.000557852 -0.000076385 0.000632198 17 6 0.001566293 -0.000500459 0.000319997 18 1 0.000321947 0.000084958 -0.000471091 19 1 0.000179767 -0.000170219 0.000467033 ------------------------------------------------------------------- Cartesian Forces: Max 0.002361413 RMS 0.000549195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002154944 RMS 0.000407956 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 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 --- -0.00511 -0.00024 0.00160 0.00491 0.00833 Eigenvalues --- 0.01061 0.01755 0.01966 0.02104 0.02313 Eigenvalues --- 0.02342 0.02782 0.03015 0.03032 0.03607 Eigenvalues --- 0.04198 0.04483 0.06701 0.08129 0.09513 Eigenvalues --- 0.10333 0.10636 0.10942 0.11146 0.11203 Eigenvalues --- 0.12041 0.14311 0.14855 0.14975 0.16650 Eigenvalues --- 0.17082 0.22442 0.26061 0.26270 0.26474 Eigenvalues --- 0.26654 0.27480 0.27625 0.27854 0.28067 Eigenvalues --- 0.37288 0.40058 0.40528 0.43696 0.45935 Eigenvalues --- 0.51217 0.63962 0.65950 0.69684 0.73568 Eigenvalues --- 2.23341 Eigenvectors required to have negative eigenvalues: D15 D37 D13 D16 D14 1 -0.32030 0.30023 -0.29486 -0.28448 -0.25903 D12 D10 D11 D9 D28 1 0.24005 0.23997 0.21515 0.21508 0.21199 RFO step: Lambda0=1.733637726D-05 Lambda=-2.84165988D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15936530 RMS(Int)= 0.05004171 Iteration 2 RMS(Cart)= 0.05067033 RMS(Int)= 0.02698711 Iteration 3 RMS(Cart)= 0.03214491 RMS(Int)= 0.00575358 Iteration 4 RMS(Cart)= 0.00813926 RMS(Int)= 0.00061611 Iteration 5 RMS(Cart)= 0.00021592 RMS(Int)= 0.00059019 Iteration 6 RMS(Cart)= 0.00000014 RMS(Int)= 0.00059019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54447 0.00044 0.00000 0.00072 0.00072 2.54519 R2 2.75566 0.00008 0.00000 0.00015 0.00015 2.75581 R3 2.05620 0.00011 0.00000 0.00023 0.00023 2.05643 R4 2.78600 -0.00044 0.00000 -0.00167 -0.00167 2.78433 R5 2.05884 0.00013 0.00000 0.00055 0.00055 2.05939 R6 2.81235 -0.00072 0.00000 -0.00021 -0.00021 2.81214 R7 2.53545 0.00215 0.00000 0.00152 0.00152 2.53697 R8 2.78433 -0.00020 0.00000 -0.00136 -0.00136 2.78297 R9 2.53849 -0.00098 0.00000 -0.00039 -0.00039 2.53810 R10 2.54484 0.00018 0.00000 0.00049 0.00049 2.54533 R11 2.05892 0.00011 0.00000 0.00021 0.00021 2.05913 R12 2.05621 0.00010 0.00000 0.00036 0.00036 2.05657 R13 2.65558 0.00084 0.00000 -0.00018 -0.00018 2.65539 R14 6.36612 -0.00044 0.00000 0.05954 0.05954 6.42566 R15 2.65024 0.00074 0.00000 -0.00029 -0.00029 2.64995 R16 2.03731 -0.00033 0.00000 -0.00135 -0.00135 2.03597 R17 2.05113 0.00066 0.00000 0.00255 0.00255 2.05368 R18 2.05110 0.00031 0.00000 0.00283 0.00283 2.05394 R19 2.03691 0.00032 0.00000 -0.00023 -0.00023 2.03668 A1 2.10612 0.00000 0.00000 0.00005 0.00005 2.10617 A2 2.12998 -0.00002 0.00000 -0.00027 -0.00027 2.12971 A3 2.04708 0.00001 0.00000 0.00022 0.00022 2.04730 A4 2.13297 -0.00016 0.00000 -0.00062 -0.00062 2.13235 A5 2.12063 0.00008 0.00000 0.00020 0.00020 2.12082 A6 2.02956 0.00008 0.00000 0.00042 0.00042 2.02999 A7 2.04322 0.00014 0.00000 0.00049 0.00049 2.04371 A8 2.09901 0.00042 0.00000 0.00117 0.00117 2.10018 A9 2.14094 -0.00055 0.00000 -0.00167 -0.00167 2.13927 A10 2.04496 0.00034 0.00000 0.00071 0.00070 2.04566 A11 2.13786 -0.00078 0.00000 -0.00412 -0.00412 2.13373 A12 2.10030 0.00044 0.00000 0.00347 0.00347 2.10376 A13 2.13246 -0.00021 0.00000 -0.00082 -0.00082 2.13163 A14 2.02958 0.00012 0.00000 0.00090 0.00090 2.03048 A15 2.12111 0.00009 0.00000 -0.00007 -0.00007 2.12104 A16 2.10621 -0.00011 0.00000 0.00021 0.00021 2.10642 A17 2.04707 0.00007 0.00000 0.00005 0.00005 2.04712 A18 2.12989 0.00004 0.00000 -0.00026 -0.00026 2.12963 A19 2.44415 0.00042 0.00000 0.20788 0.20788 2.65203 A20 2.42930 0.00032 0.00000 0.00876 0.00876 2.43807 A21 2.11580 -0.00011 0.00000 0.03849 0.03481 2.15061 A22 2.17125 -0.00075 0.00000 -0.01988 -0.02183 2.14941 A23 2.14660 -0.00007 0.00000 0.00965 0.01146 2.15807 A24 1.98473 0.00088 0.00000 -0.00027 -0.00203 1.98271 A25 0.14141 0.00015 0.00000 -0.09780 -0.09620 0.04520 A26 1.96530 0.00082 0.00000 0.01043 0.01027 1.97557 A27 2.15349 -0.00016 0.00000 -0.00292 -0.00292 2.15057 A28 2.15493 0.00028 0.00000 0.00276 0.00276 2.15769 A29 1.97476 -0.00011 0.00000 0.00015 0.00015 1.97491 D1 0.00784 -0.00005 0.00000 -0.00081 -0.00081 0.00702 D2 -3.14111 0.00005 0.00000 -0.00003 -0.00003 -3.14115 D3 -3.13255 -0.00006 0.00000 -0.00099 -0.00099 -3.13353 D4 0.00169 0.00004 0.00000 -0.00021 -0.00021 0.00148 D5 0.00200 0.00003 0.00000 0.00294 0.00294 0.00494 D6 3.13872 0.00015 0.00000 0.00379 0.00379 -3.14067 D7 -3.14074 0.00004 0.00000 0.00311 0.00311 -3.13764 D8 -0.00403 0.00016 0.00000 0.00396 0.00396 -0.00007 D9 -0.02530 0.00005 0.00000 -0.00033 -0.00033 -0.02563 D10 3.11153 0.00010 0.00000 -0.00342 -0.00342 3.10811 D11 3.12329 -0.00005 0.00000 -0.00107 -0.00107 3.12222 D12 -0.02307 0.00000 0.00000 -0.00416 -0.00416 -0.02723 D13 0.03232 -0.00003 0.00000 -0.00043 -0.00043 0.03189 D14 -3.09625 -0.00023 0.00000 -0.00542 -0.00542 -3.10166 D15 -3.10438 -0.00008 0.00000 0.00273 0.00273 -3.10165 D16 0.05024 -0.00028 0.00000 -0.00226 -0.00226 0.04798 D17 -3.12423 -0.00044 0.00000 -0.00380 -0.00380 -3.12803 D18 0.01965 -0.00035 0.00000 -0.00080 -0.00080 0.01884 D19 0.01232 -0.00039 0.00000 -0.00706 -0.00706 0.00526 D20 -3.12699 -0.00029 0.00000 -0.00406 -0.00406 -3.13105 D21 -0.02455 0.00001 0.00000 0.00258 0.00258 -0.02197 D22 3.12641 -0.00015 0.00000 0.00194 0.00194 3.12835 D23 3.10431 0.00020 0.00000 0.00741 0.00742 3.11173 D24 -0.02791 0.00004 0.00000 0.00677 0.00678 -0.02113 D25 0.17693 -0.00018 0.00000 -0.11142 -0.11183 0.06510 D26 -3.13670 0.00003 0.00000 0.02599 0.02560 -3.11110 D27 0.01393 -0.00034 0.00000 -0.00305 -0.00226 0.01167 D28 -2.95123 -0.00039 0.00000 -0.11655 -0.11696 -3.06819 D29 0.01832 -0.00018 0.00000 0.02086 0.02047 0.03879 D30 -3.11423 -0.00055 0.00000 -0.00818 -0.00739 -3.12162 D31 0.00704 -0.00001 0.00000 -0.00383 -0.00383 0.00321 D32 -3.12944 -0.00014 0.00000 -0.00472 -0.00472 -3.13417 D33 3.13877 0.00016 0.00000 -0.00315 -0.00315 3.13562 D34 0.00229 0.00003 0.00000 -0.00405 -0.00404 -0.00176 D35 -0.75447 0.00003 0.00000 -0.63875 -0.63875 -1.39322 D36 2.12560 0.00003 0.00000 0.21789 0.21889 2.34449 D37 -0.86110 -0.00002 0.00000 0.09652 0.09562 -0.76549 D38 -2.32436 0.00010 0.00000 0.13694 0.13684 -2.18752 Item Value Threshold Converged? Maximum Force 0.002155 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 1.029096 0.001800 NO RMS Displacement 0.222211 0.001200 NO Predicted change in Energy=-1.750690D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.146588 1.595673 0.889600 2 6 0 -1.880113 1.170453 1.060639 3 6 0 -0.724042 2.073680 0.924263 4 6 0 -1.007788 3.486442 0.552659 5 6 0 -2.420708 3.870134 0.393798 6 6 0 -3.424978 2.986100 0.549190 7 1 0 -3.999067 0.928057 0.998157 8 1 0 -1.656426 0.134584 1.314741 9 1 0 -2.612794 4.910811 0.134150 10 1 0 -4.468150 3.270120 0.424688 11 8 0 3.276137 3.602124 0.482849 12 16 0 4.584722 3.660288 -0.025805 13 8 0 5.373690 3.061700 -1.018605 14 6 0 -0.030121 4.386288 0.356780 15 1 0 -0.219604 5.418775 0.114235 16 1 0 1.028063 4.154055 0.442596 17 6 0 0.520572 1.619246 1.140472 18 1 0 1.404976 2.246539 1.065107 19 1 0 0.746249 0.598089 1.401022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346858 0.000000 3 C 2.469498 1.473403 0.000000 4 C 2.874544 2.526421 1.488119 0.000000 5 C 2.438421 2.832878 2.527314 1.472684 0.000000 6 C 1.458310 2.438188 2.875455 2.468433 1.346930 7 H 1.088217 2.133689 3.470403 3.961257 3.392976 8 H 2.129814 1.089783 2.186756 3.498064 3.922575 9 H 3.441771 3.922433 3.498711 2.186326 1.089644 10 H 2.183219 3.392783 3.962245 3.469478 2.133774 11 O 6.741119 5.730076 4.304930 4.286055 5.703841 12 S 8.054425 7.012398 5.621649 5.625035 7.021122 13 O 8.853565 7.779314 6.475589 6.585783 7.962480 14 C 4.217085 3.776173 2.480267 1.343103 2.445955 15 H 4.876939 4.658456 3.478544 2.132454 2.705791 16 H 4.916589 4.212047 2.762216 2.145346 3.460783 17 C 3.675807 2.443578 1.342506 2.483512 3.778247 18 H 4.601213 3.456846 2.140662 2.760687 4.209819 19 H 4.051037 2.709471 2.136919 3.484100 4.663732 6 7 8 9 10 6 C 0.000000 7 H 2.183276 0.000000 8 H 3.441655 2.493550 0.000000 9 H 2.129886 4.304717 5.012063 0.000000 10 H 1.088291 2.456454 4.304599 2.493717 0.000000 11 O 6.729697 7.768189 6.086546 6.042661 7.751618 12 S 8.058563 9.066147 7.292433 7.307095 9.072468 13 O 8.937575 9.821830 7.964611 8.278405 9.949289 14 C 3.677309 5.303137 4.651833 2.644786 4.576740 15 H 4.047408 5.935673 5.606099 2.446586 4.771084 16 H 4.604894 5.998979 4.911544 3.731442 5.566868 17 C 4.217258 4.574400 2.640816 4.654575 5.303309 18 H 4.913407 5.562963 3.727579 4.909939 5.995954 19 H 4.881326 4.773803 2.448494 5.611391 5.939944 11 12 13 14 15 11 O 0.000000 12 S 1.405172 0.000000 13 O 2.635556 1.402294 0.000000 14 C 3.400315 4.687241 5.731264 0.000000 15 H 3.956805 5.117953 6.174470 1.077386 0.000000 16 H 2.315185 3.621192 4.713048 1.086761 1.806658 17 C 3.457949 4.695037 5.504093 2.928133 4.004679 18 H 2.382830 3.646857 4.555989 2.672033 3.688699 19 H 4.033312 5.113392 5.773836 4.005452 5.082097 16 17 18 19 16 H 0.000000 17 C 2.677655 0.000000 18 H 2.041617 1.086897 0.000000 19 H 3.693629 1.077765 1.806695 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 -4.009791 -0.790017 -0.236729 2 6 0 -2.848402 -1.443121 -0.040119 3 6 0 -1.571457 -0.733114 0.150194 4 6 0 -1.605784 0.753110 0.083441 5 6 0 -2.918229 1.387605 -0.125613 6 6 0 -4.046128 0.667261 -0.277818 7 1 0 -4.952695 -1.316773 -0.369682 8 1 0 -2.805415 -2.531564 -0.007383 9 1 0 -2.928798 2.476672 -0.159435 10 1 0 -5.014047 1.137937 -0.438982 11 8 0 2.623455 0.177900 0.474510 12 16 0 3.984054 0.126362 0.127201 13 8 0 4.809650 -0.371698 -0.891012 14 6 0 -0.496369 1.501541 0.197352 15 1 0 -0.507811 2.578701 0.178491 16 1 0 0.498603 1.086438 0.334360 17 6 0 -0.441613 -1.420271 0.381690 18 1 0 0.522612 -0.944571 0.540826 19 1 0 -0.395520 -2.496210 0.424221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7830021 0.2920015 0.2705401 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 306.2579974928 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997984 0.063256 0.002759 -0.004320 Ang= 7.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152735496445E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 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 0.000023082 0.000165629 0.000072165 2 6 0.000055241 -0.000067014 0.000096057 3 6 -0.001290932 0.000474507 -0.000301020 4 6 0.001203884 -0.001434520 0.000027601 5 6 -0.000051167 0.000067840 0.000018531 6 6 -0.000000902 -0.000104113 -0.000131645 7 1 -0.000013177 -0.000033890 -0.000104657 8 1 -0.000027869 -0.000017416 -0.000088194 9 1 -0.000036989 0.000071159 0.000198701 10 1 0.000002001 0.000027331 0.000113673 11 8 -0.001023633 -0.000502020 -0.000044581 12 16 0.000149163 0.000591168 0.000432181 13 8 0.000111293 -0.000334940 -0.000322947 14 6 -0.000206259 0.000906639 0.001072231 15 1 0.000417849 0.000506179 -0.001058499 16 1 -0.000537420 -0.000122941 0.000120240 17 6 0.001487457 0.000280141 -0.000319521 18 1 -0.000302210 -0.000362020 -0.000173690 19 1 0.000040589 -0.000111721 0.000393375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001487457 RMS 0.000503396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001442941 RMS 0.000362225 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 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 --- -0.00515 0.00004 0.00164 0.00442 0.00834 Eigenvalues --- 0.01054 0.01460 0.01939 0.02068 0.02310 Eigenvalues --- 0.02333 0.02704 0.02919 0.03017 0.03360 Eigenvalues --- 0.04197 0.04380 0.06547 0.08127 0.09515 Eigenvalues --- 0.10331 0.10629 0.10942 0.11146 0.11198 Eigenvalues --- 0.11828 0.14199 0.14854 0.14972 0.16640 Eigenvalues --- 0.17065 0.22395 0.26036 0.26268 0.26473 Eigenvalues --- 0.26652 0.27477 0.27624 0.27851 0.28067 Eigenvalues --- 0.37273 0.40055 0.40525 0.43691 0.45934 Eigenvalues --- 0.51214 0.63961 0.65942 0.69683 0.73567 Eigenvalues --- 2.21016 Eigenvectors required to have negative eigenvalues: D15 D37 D13 D16 D14 1 0.31949 -0.30291 0.29349 0.28470 0.25871 D10 D12 D28 D9 D11 1 -0.24047 -0.24038 -0.22620 -0.21492 -0.21484 RFO step: Lambda0=2.471495810D-05 Lambda=-1.82793969D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07253472 RMS(Int)= 0.01273935 Iteration 2 RMS(Cart)= 0.02198329 RMS(Int)= 0.00092842 Iteration 3 RMS(Cart)= 0.00110140 RMS(Int)= 0.00007549 Iteration 4 RMS(Cart)= 0.00000295 RMS(Int)= 0.00007547 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54519 0.00005 0.00000 -0.00023 -0.00022 2.54497 R2 2.75581 -0.00003 0.00000 -0.00009 -0.00008 2.75573 R3 2.05643 0.00002 0.00000 0.00001 0.00001 2.05644 R4 2.78433 -0.00001 0.00000 0.00020 0.00019 2.78452 R5 2.05939 -0.00001 0.00000 -0.00018 -0.00018 2.05921 R6 2.81214 -0.00039 0.00000 0.00012 0.00010 2.81224 R7 2.53697 0.00119 0.00000 0.00027 0.00027 2.53724 R8 2.78297 0.00006 0.00000 -0.00012 -0.00012 2.78285 R9 2.53810 -0.00012 0.00000 -0.00018 -0.00018 2.53791 R10 2.54533 0.00000 0.00000 -0.00009 -0.00008 2.54525 R11 2.05913 0.00003 0.00000 -0.00004 -0.00004 2.05909 R12 2.05657 -0.00001 0.00000 -0.00012 -0.00012 2.05645 R13 2.65539 0.00021 0.00000 0.00131 0.00131 2.65670 R14 6.42566 -0.00068 0.00000 -0.08927 -0.08927 6.33640 R15 2.64995 0.00043 0.00000 0.00173 0.00173 2.65168 R16 2.03597 0.00065 0.00000 0.00110 0.00110 2.03706 R17 2.05368 -0.00049 0.00000 -0.00001 -0.00001 2.05367 R18 2.05394 -0.00044 0.00000 -0.00218 -0.00218 2.05176 R19 2.03668 0.00021 0.00000 0.00071 0.00071 2.03739 A1 2.10617 0.00005 0.00000 0.00016 0.00015 2.10632 A2 2.12971 -0.00002 0.00000 0.00001 0.00002 2.12973 A3 2.04730 -0.00003 0.00000 -0.00018 -0.00017 2.04714 A4 2.13235 -0.00011 0.00000 0.00010 0.00007 2.13242 A5 2.12082 0.00002 0.00000 -0.00017 -0.00016 2.12067 A6 2.02999 0.00009 0.00000 0.00008 0.00010 2.03009 A7 2.04371 0.00007 0.00000 -0.00007 -0.00013 2.04358 A8 2.10018 0.00030 0.00000 0.00024 0.00027 2.10045 A9 2.13927 -0.00036 0.00000 -0.00017 -0.00014 2.13912 A10 2.04566 0.00011 0.00000 0.00041 0.00035 2.04601 A11 2.13373 -0.00031 0.00000 -0.00132 -0.00130 2.13243 A12 2.10376 0.00020 0.00000 0.00096 0.00098 2.10474 A13 2.13163 -0.00010 0.00000 -0.00006 -0.00009 2.13155 A14 2.03048 0.00007 0.00000 -0.00028 -0.00027 2.03021 A15 2.12104 0.00003 0.00000 0.00036 0.00038 2.12141 A16 2.10642 -0.00002 0.00000 0.00004 0.00003 2.10645 A17 2.04712 0.00001 0.00000 -0.00008 -0.00007 2.04705 A18 2.12963 0.00001 0.00000 0.00004 0.00005 2.12968 A19 2.65203 0.00008 0.00000 0.10540 0.10540 2.75743 A20 2.43807 -0.00051 0.00000 -0.01103 -0.01103 2.42704 A21 2.15061 -0.00144 0.00000 0.00538 0.00506 2.15567 A22 2.14941 0.00132 0.00000 0.02350 0.02348 2.17289 A23 2.15807 -0.00143 0.00000 0.00094 0.00124 2.15931 A24 1.98271 0.00011 0.00000 -0.02894 -0.02859 1.95411 A25 0.04520 0.00002 0.00000 -0.01041 -0.01032 0.03489 A26 1.97557 0.00012 0.00000 -0.02423 -0.02459 1.95098 A27 2.15057 0.00007 0.00000 0.00183 0.00183 2.15240 A28 2.15769 -0.00001 0.00000 -0.00164 -0.00165 2.15604 A29 1.97491 -0.00007 0.00000 -0.00017 -0.00017 1.97474 D1 0.00702 -0.00002 0.00000 -0.00327 -0.00327 0.00375 D2 -3.14115 0.00008 0.00000 -0.00043 -0.00043 -3.14157 D3 -3.13353 -0.00007 0.00000 -0.00382 -0.00382 -3.13736 D4 0.00148 0.00003 0.00000 -0.00098 -0.00098 0.00051 D5 0.00494 0.00000 0.00000 -0.00619 -0.00619 -0.00125 D6 -3.14067 0.00008 0.00000 -0.00525 -0.00525 3.13726 D7 -3.13764 0.00004 0.00000 -0.00567 -0.00567 3.13988 D8 -0.00007 0.00012 0.00000 -0.00473 -0.00473 -0.00479 D9 -0.02563 0.00004 0.00000 0.01788 0.01788 -0.00774 D10 3.10811 0.00010 0.00000 0.01851 0.01851 3.12661 D11 3.12222 -0.00006 0.00000 0.01518 0.01518 3.13740 D12 -0.02723 0.00001 0.00000 0.01580 0.01580 -0.01143 D13 0.03189 -0.00003 0.00000 -0.02285 -0.02285 0.00904 D14 -3.10166 -0.00009 0.00000 -0.03137 -0.03137 -3.13303 D15 -3.10165 -0.00010 0.00000 -0.02349 -0.02349 -3.12514 D16 0.04798 -0.00015 0.00000 -0.03201 -0.03201 0.01597 D17 -3.12803 -0.00023 0.00000 -0.00178 -0.00178 -3.12981 D18 0.01884 -0.00033 0.00000 -0.00683 -0.00683 0.01201 D19 0.00526 -0.00016 0.00000 -0.00112 -0.00112 0.00414 D20 -3.13105 -0.00027 0.00000 -0.00617 -0.00617 -3.13722 D21 -0.02197 0.00001 0.00000 0.01484 0.01484 -0.00714 D22 3.12835 -0.00012 0.00000 0.01120 0.01120 3.13955 D23 3.11173 0.00007 0.00000 0.02319 0.02320 3.13492 D24 -0.02113 -0.00006 0.00000 0.01955 0.01956 -0.00157 D25 0.06510 -0.00014 0.00000 -0.00418 -0.00423 0.06087 D26 -3.11110 -0.00065 0.00000 -0.00704 -0.00705 -3.11815 D27 0.01167 -0.00011 0.00000 0.00747 0.00754 0.01921 D28 -3.06819 -0.00020 0.00000 -0.01297 -0.01302 -3.08121 D29 0.03879 -0.00071 0.00000 -0.01583 -0.01584 0.02295 D30 -3.12162 -0.00017 0.00000 -0.00132 -0.00125 -3.12287 D31 0.00321 0.00000 0.00000 -0.00011 -0.00010 0.00311 D32 -3.13417 -0.00008 0.00000 -0.00109 -0.00109 -3.13526 D33 3.13562 0.00014 0.00000 0.00372 0.00372 3.13934 D34 -0.00176 0.00006 0.00000 0.00273 0.00273 0.00097 D35 -1.39322 -0.00010 0.00000 -0.30396 -0.30396 -1.69718 D36 2.34449 -0.00021 0.00000 0.03565 0.03570 2.38019 D37 -0.76549 0.00023 0.00000 0.03737 0.03735 -0.72814 D38 -2.18752 0.00005 0.00000 -0.02851 -0.02853 -2.21605 Item Value Threshold Converged? Maximum Force 0.001443 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.528968 0.001800 NO RMS Displacement 0.091876 0.001200 NO Predicted change in Energy=-8.906995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.138294 1.592951 0.934426 2 6 0 -1.865265 1.173301 1.064810 3 6 0 -0.717680 2.079146 0.881203 4 6 0 -1.020063 3.493653 0.531352 5 6 0 -2.438817 3.869274 0.410280 6 6 0 -3.433534 2.980531 0.596782 7 1 0 -3.984066 0.922651 1.074391 8 1 0 -1.629365 0.139701 1.316684 9 1 0 -2.643379 4.908778 0.155599 10 1 0 -4.481266 3.258661 0.501190 11 8 0 3.219121 3.673216 0.403963 12 16 0 4.566252 3.684085 0.001990 13 8 0 5.457797 2.893177 -0.738687 14 6 0 -0.052662 4.403484 0.331333 15 1 0 -0.229106 5.440814 0.097176 16 1 0 1.008861 4.178412 0.390944 17 6 0 0.536363 1.625462 1.036922 18 1 0 1.415740 2.252169 0.923884 19 1 0 0.773395 0.603691 1.286294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346741 0.000000 3 C 2.469533 1.473506 0.000000 4 C 2.874376 2.526455 1.488173 0.000000 5 C 2.438369 2.832957 2.527575 1.472620 0.000000 6 C 1.458269 2.438155 2.875631 2.468282 1.346889 7 H 1.088220 2.133597 3.470459 3.961093 3.392850 8 H 2.129536 1.089687 2.186838 3.498140 3.922562 9 H 3.441834 3.922488 3.498804 2.186075 1.089622 10 H 2.183084 3.392618 3.962353 3.469301 2.133708 11 O 6.710113 5.704145 4.274017 4.244897 5.661337 12 S 8.037556 6.985559 5.591849 5.614571 7.019400 13 O 8.853399 7.735490 6.436086 6.628442 8.039241 14 C 4.217101 3.775924 2.479345 1.343006 2.446497 15 H 4.895959 4.671723 3.486289 2.146057 2.729577 16 H 4.917202 4.212527 2.761922 2.145959 3.461563 17 C 3.676230 2.443981 1.342647 2.483586 3.778765 18 H 4.601511 3.456704 2.140850 2.761973 4.211463 19 H 4.050155 2.708511 2.136438 3.484007 4.663661 6 7 8 9 10 6 C 0.000000 7 H 2.183133 0.000000 8 H 3.441453 2.493257 0.000000 9 H 2.130052 4.304745 5.012029 0.000000 10 H 1.088226 2.456157 4.304216 2.494022 0.000000 11 O 6.691398 7.739573 6.068493 5.996433 7.712150 12 S 8.052660 9.048950 7.257875 7.314523 9.071260 13 O 8.991489 9.814225 7.876170 8.395919 10.022766 14 C 3.677710 5.303232 4.651532 2.645377 4.577335 15 H 4.070744 5.955541 5.616914 2.472891 4.796445 16 H 4.605666 5.999700 4.912068 3.731980 5.567727 17 C 4.217821 4.574891 2.641236 4.654853 5.303861 18 H 4.914566 5.563108 3.726859 4.911647 5.997196 19 H 4.880885 4.772847 2.447338 5.611290 5.939419 11 12 13 14 15 11 O 0.000000 12 S 1.405867 0.000000 13 O 2.631688 1.403207 0.000000 14 C 3.353078 4.686189 5.813014 0.000000 15 H 3.887003 5.107897 6.287288 1.077968 0.000000 16 H 2.267299 3.612572 4.766648 1.086757 1.792350 17 C 3.433821 4.642092 5.383345 2.926126 4.003246 18 H 2.354119 3.581340 4.417382 2.671231 3.681904 19 H 4.022694 5.052131 5.593382 4.004091 5.081020 16 17 18 19 16 H 0.000000 17 C 2.675462 0.000000 18 H 2.039605 1.085745 0.000000 19 H 3.692658 1.078140 1.805942 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 -3.998478 -0.835825 -0.155456 2 6 0 -2.817823 -1.462542 0.008834 3 6 0 -1.547455 -0.725099 0.125291 4 6 0 -1.615602 0.759266 0.043596 5 6 0 -2.946509 1.363851 -0.134655 6 6 0 -4.064655 0.619030 -0.230059 7 1 0 -4.935674 -1.382804 -0.237308 8 1 0 -2.752861 -2.548771 0.066302 9 1 0 -2.979528 2.451533 -0.190631 10 1 0 -5.046645 1.067385 -0.367567 11 8 0 2.592957 0.307733 0.365014 12 16 0 3.969418 0.187318 0.105559 13 8 0 4.834919 -0.577535 -0.691246 14 6 0 -0.519867 1.531271 0.127495 15 1 0 -0.528079 2.608681 0.093783 16 1 0 0.487138 1.139035 0.242093 17 6 0 -0.393101 -1.386683 0.305496 18 1 0 0.568065 -0.892204 0.407937 19 1 0 -0.325161 -2.461140 0.363047 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8467555 0.2938767 0.2701891 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 306.5554622627 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 0.021164 0.000112 -0.002226 Ang= 2.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.153433134757E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9995 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 -0.000102489 0.000180395 -0.000012509 2 6 0.000256147 -0.000061212 -0.000037982 3 6 -0.001145807 0.000559866 -0.000201468 4 6 0.001362382 0.000022406 0.000263850 5 6 0.000091206 0.000150868 -0.000017130 6 6 -0.000056344 -0.000083235 -0.000130582 7 1 -0.000019509 -0.000032442 -0.000047230 8 1 0.000004551 -0.000055862 -0.000064490 9 1 -0.000010662 0.000049827 0.000098435 10 1 -0.000018384 0.000040173 0.000120284 11 8 -0.000671732 -0.000472557 0.000080303 12 16 0.000145268 0.000309655 -0.000032223 13 8 0.000075778 -0.000115873 -0.000006992 14 6 0.001050252 0.001284203 -0.000169208 15 1 -0.001674639 -0.000418163 -0.000444263 16 1 -0.000142212 -0.001011367 0.000630366 17 6 0.000848855 -0.000316905 0.000057607 18 1 -0.000074534 0.000019573 -0.000256801 19 1 0.000081874 -0.000049350 0.000170032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001674639 RMS 0.000476753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001409335 RMS 0.000327027 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 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 --- -0.00493 -0.00009 0.00164 0.00446 0.00833 Eigenvalues --- 0.01053 0.01443 0.01942 0.02056 0.02310 Eigenvalues --- 0.02329 0.02637 0.02885 0.03017 0.03331 Eigenvalues --- 0.04192 0.04417 0.06600 0.08137 0.09528 Eigenvalues --- 0.10330 0.10625 0.10942 0.11147 0.11196 Eigenvalues --- 0.11749 0.14190 0.14854 0.14975 0.16638 Eigenvalues --- 0.17057 0.22382 0.26034 0.26268 0.26473 Eigenvalues --- 0.26651 0.27477 0.27624 0.27851 0.28067 Eigenvalues --- 0.37273 0.40053 0.40524 0.43695 0.45934 Eigenvalues --- 0.51214 0.63962 0.65946 0.69683 0.73566 Eigenvalues --- 2.22183 Eigenvectors required to have negative eigenvalues: D15 D37 D13 D16 D14 1 0.31771 -0.29126 0.29100 0.28169 0.25498 D10 D12 D28 D9 D11 1 -0.23903 -0.23867 -0.23582 -0.21280 -0.21244 RFO step: Lambda0=1.091048696D-05 Lambda=-2.11191691D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.871 New curvilinear step failed, DQL= 2.86D+00 SP=-5.69D-02. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 2.83D+00 SP=-5.29D-02. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 2.69D+00 SP=-3.97D-02. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.04796819 RMS(Int)= 0.05456136 Iteration 2 RMS(Cart)= 0.06886601 RMS(Int)= 0.03489871 Iteration 3 RMS(Cart)= 0.04703879 RMS(Int)= 0.01511325 Iteration 4 RMS(Cart)= 0.02186669 RMS(Int)= 0.00150767 Iteration 5 RMS(Cart)= 0.00144546 RMS(Int)= 0.00011727 Iteration 6 RMS(Cart)= 0.00000514 RMS(Int)= 0.00011721 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011721 ITry= 4 IFail=0 DXMaxC= 1.14D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54497 0.00020 0.00000 0.00032 0.00024 2.54521 R2 2.75573 -0.00002 0.00000 -0.00005 0.00001 2.75574 R3 2.05644 0.00003 0.00000 0.00017 0.00012 2.05655 R4 2.78452 -0.00009 0.00000 -0.00066 -0.00048 2.78404 R5 2.05921 0.00004 0.00000 0.00025 0.00017 2.05938 R6 2.81224 -0.00034 0.00000 -0.00125 -0.00091 2.81133 R7 2.53724 0.00091 0.00000 0.00138 0.00097 2.53820 R8 2.78285 -0.00001 0.00000 0.00187 0.00129 2.78414 R9 2.53791 -0.00117 0.00000 -0.00225 -0.00157 2.53634 R10 2.54525 0.00003 0.00000 -0.00015 -0.00009 2.54517 R11 2.05909 0.00003 0.00000 0.00001 0.00000 2.05909 R12 2.05645 0.00002 0.00000 0.00002 0.00002 2.05647 R13 2.65670 0.00022 0.00000 -0.00207 -0.00145 2.65526 R14 6.33640 -0.00038 0.00000 -0.01177 -0.00824 6.32816 R15 2.65168 0.00012 0.00000 -0.00046 -0.00032 2.65136 R16 2.03706 -0.00003 0.00000 0.00242 0.00170 2.03876 R17 2.05367 0.00011 0.00000 -0.00167 -0.00117 2.05251 R18 2.05176 -0.00002 0.00000 -0.00003 -0.00002 2.05174 R19 2.03739 0.00010 0.00000 0.00016 0.00011 2.03750 A1 2.10632 0.00003 0.00000 0.00049 0.00031 2.10663 A2 2.12973 -0.00002 0.00000 -0.00045 -0.00030 2.12943 A3 2.04714 -0.00001 0.00000 -0.00004 -0.00001 2.04713 A4 2.13242 -0.00009 0.00000 -0.00070 -0.00059 2.13183 A5 2.12067 0.00004 0.00000 0.00071 0.00054 2.12121 A6 2.03009 0.00005 0.00000 0.00002 0.00006 2.03015 A7 2.04358 0.00006 0.00000 0.00149 0.00088 2.04447 A8 2.10045 0.00015 0.00000 0.00154 0.00115 2.10161 A9 2.13912 -0.00021 0.00000 -0.00300 -0.00202 2.13710 A10 2.04601 0.00010 0.00000 -0.00080 -0.00072 2.04529 A11 2.13243 0.00021 0.00000 0.00805 0.00570 2.13814 A12 2.10474 -0.00031 0.00000 -0.00726 -0.00501 2.09973 A13 2.13155 -0.00004 0.00000 0.00021 0.00005 2.13160 A14 2.03021 0.00002 0.00000 0.00048 0.00038 2.03059 A15 2.12141 0.00002 0.00000 -0.00066 -0.00042 2.12099 A16 2.10645 -0.00006 0.00000 -0.00030 -0.00024 2.10621 A17 2.04705 0.00004 0.00000 0.00019 0.00015 2.04720 A18 2.12968 0.00002 0.00000 0.00011 0.00010 2.12978 A19 2.75743 -0.00010 0.00000 0.27975 0.19582 2.95325 A20 2.42704 -0.00006 0.00000 0.01009 0.00706 2.43410 A21 2.15567 -0.00076 0.00000 0.00776 0.00477 2.16044 A22 2.17289 -0.00066 0.00000 -0.02819 -0.02000 2.15288 A23 2.15931 -0.00074 0.00000 0.00123 0.00125 2.16056 A24 1.95411 0.00141 0.00000 0.02252 0.01566 1.96978 A25 0.03489 0.00013 0.00000 -0.04773 -0.03324 0.00164 A26 1.95098 0.00140 0.00000 0.02690 0.01865 1.96963 A27 2.15240 -0.00020 0.00000 -0.00573 -0.00401 2.14838 A28 2.15604 0.00017 0.00000 0.00290 0.00203 2.15807 A29 1.97474 0.00003 0.00000 0.00284 0.00198 1.97673 D1 0.00375 0.00001 0.00000 -0.00630 -0.00440 -0.00065 D2 -3.14157 0.00006 0.00000 0.00075 0.00054 -3.14104 D3 -3.13736 -0.00002 0.00000 -0.00636 -0.00444 3.14139 D4 0.00051 0.00004 0.00000 0.00069 0.00049 0.00099 D5 -0.00125 0.00001 0.00000 -0.01255 -0.00878 -0.01003 D6 3.13726 0.00006 0.00000 -0.00956 -0.00670 3.13056 D7 3.13988 0.00004 0.00000 -0.01250 -0.00874 3.13114 D8 -0.00479 0.00008 0.00000 -0.00951 -0.00666 -0.01145 D9 -0.00774 -0.00001 0.00000 0.03984 0.02789 0.02014 D10 3.12661 0.00009 0.00000 0.04378 0.03064 -3.12593 D11 3.13740 -0.00007 0.00000 0.03313 0.02320 -3.12259 D12 -0.01143 0.00003 0.00000 0.03707 0.02595 0.01452 D13 0.00904 0.00000 0.00000 -0.05389 -0.03772 -0.02868 D14 -3.13303 0.00004 0.00000 -0.06628 -0.04643 3.10373 D15 -3.12514 -0.00011 0.00000 -0.05794 -0.04055 3.11749 D16 0.01597 -0.00007 0.00000 -0.07034 -0.04926 -0.03328 D17 -3.12981 -0.00026 0.00000 -0.01847 -0.01292 3.14045 D18 0.01201 -0.00018 0.00000 -0.02086 -0.01460 -0.00259 D19 0.00414 -0.00015 0.00000 -0.01429 -0.01001 -0.00587 D20 -3.13722 -0.00007 0.00000 -0.01668 -0.01168 3.13428 D21 -0.00714 0.00002 0.00000 0.03840 0.02687 0.01974 D22 3.13955 -0.00005 0.00000 0.03331 0.02332 -3.12031 D23 3.13492 -0.00002 0.00000 0.05058 0.03537 -3.11289 D24 -0.00157 -0.00009 0.00000 0.04549 0.03182 0.03025 D25 0.06087 -0.00016 0.00000 -0.05414 -0.03782 0.02305 D26 -3.11815 -0.00041 0.00000 0.02139 0.01481 -3.10334 D27 0.01921 -0.00029 0.00000 0.00255 0.00187 0.02108 D28 -3.08121 -0.00011 0.00000 -0.06694 -0.04679 -3.12800 D29 0.02295 -0.00036 0.00000 0.00859 0.00585 0.02879 D30 -3.12287 -0.00025 0.00000 -0.01025 -0.00709 -3.12997 D31 0.00311 -0.00003 0.00000 -0.00473 -0.00332 -0.00022 D32 -3.13526 -0.00008 0.00000 -0.00786 -0.00550 -3.14076 D33 3.13934 0.00005 0.00000 0.00062 0.00042 3.13976 D34 0.00097 0.00000 0.00000 -0.00251 -0.00176 -0.00079 D35 -1.69718 -0.00012 0.00000 -0.78246 -0.54772 -2.24490 D36 2.38019 -0.00010 0.00000 0.15601 0.10957 2.48976 D37 -0.72814 0.00015 0.00000 0.08984 0.06253 -0.66561 D38 -2.21605 -0.00001 0.00000 0.09604 0.06723 -2.14883 Item Value Threshold Converged? Maximum Force 0.001409 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 1.141272 0.001800 NO RMS Displacement 0.179889 0.001200 NO Predicted change in Energy=-1.237387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.119015 1.596069 1.031880 2 6 0 -1.838899 1.179428 1.073933 3 6 0 -0.710527 2.083949 0.792701 4 6 0 -1.038255 3.501311 0.481413 5 6 0 -2.464198 3.870031 0.444538 6 6 0 -3.441262 2.979536 0.702126 7 1 0 -3.950866 0.925898 1.239849 8 1 0 -1.582656 0.148772 1.318281 9 1 0 -2.689319 4.906554 0.195095 10 1 0 -4.494045 3.253566 0.673664 11 8 0 3.191167 3.773691 0.254095 12 16 0 4.578572 3.672914 0.055950 13 8 0 5.559714 2.688280 -0.134752 14 6 0 -0.093361 4.426209 0.250824 15 1 0 -0.314223 5.464415 0.057690 16 1 0 0.972053 4.215056 0.253598 17 6 0 0.552060 1.627029 0.826964 18 1 0 1.415172 2.254334 0.626112 19 1 0 0.811919 0.606116 1.056571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346870 0.000000 3 C 2.469018 1.473252 0.000000 4 C 2.874460 2.526510 1.487690 0.000000 5 C 2.438167 2.833105 2.527186 1.473305 0.000000 6 C 1.458273 2.438483 2.875273 2.468888 1.346844 7 H 1.088282 2.133591 3.469988 3.961222 3.392731 8 H 2.130046 1.089778 2.186721 3.498033 3.922794 9 H 3.441534 3.922632 3.498550 2.186938 1.089624 10 H 2.183190 3.392944 3.961967 3.469989 2.133731 11 O 6.720520 5.718732 4.285854 4.244276 5.659391 12 S 8.032345 6.959719 5.571551 5.635531 7.056236 13 O 8.824642 7.647028 6.367206 6.676367 8.131131 14 C 4.215960 3.777035 2.482077 1.342174 2.442893 15 H 4.876474 4.660311 3.482075 2.134840 2.704460 16 H 4.919518 4.217753 2.768272 2.145383 3.458803 17 C 3.676921 2.445000 1.343159 2.482225 3.778244 18 H 4.599654 3.456146 2.139014 2.755938 4.206300 19 H 4.053747 2.712162 2.138097 3.483691 4.664834 6 7 8 9 10 6 C 0.000000 7 H 2.183179 0.000000 8 H 3.441988 2.493691 0.000000 9 H 2.129765 4.304491 5.012259 0.000000 10 H 1.088235 2.456349 4.304818 2.493679 0.000000 11 O 6.694814 7.751792 6.087850 5.988904 7.714211 12 S 8.075645 9.038751 7.209285 7.373158 9.103285 13 O 9.044489 9.769681 7.718411 8.548455 10.102038 14 C 3.674911 5.301952 4.653378 2.640612 4.573828 15 H 4.045775 5.934712 5.608393 2.443597 4.768457 16 H 4.604893 6.002199 4.918816 3.726558 5.565891 17 C 4.217995 4.575850 2.642659 4.654147 5.303989 18 H 4.910871 5.561995 3.728198 4.905802 5.993294 19 H 4.883472 4.777025 2.451866 5.612003 5.942126 11 12 13 14 15 11 O 0.000000 12 S 1.405101 0.000000 13 O 2.634262 1.403037 0.000000 14 C 3.348719 4.736284 5.926747 0.000000 15 H 3.896779 5.210463 6.499777 1.078866 0.000000 16 H 2.262581 3.652391 4.850619 1.086140 1.803824 17 C 3.449815 4.581801 5.208431 2.929832 4.008461 18 H 2.366643 3.513481 4.236089 2.670872 3.690329 19 H 4.042069 4.959251 5.319419 4.007726 5.086161 16 17 18 19 16 H 0.000000 17 C 2.683846 0.000000 18 H 2.044396 1.085733 0.000000 19 H 3.700657 1.078197 1.807162 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 -3.979425 -0.903298 -0.016927 2 6 0 -2.769452 -1.492239 0.039376 3 6 0 -1.518195 -0.714541 0.035646 4 6 0 -1.640444 0.767507 -0.006894 5 6 0 -3.000669 1.328925 -0.079182 6 6 0 -4.098398 0.548568 -0.083927 7 1 0 -4.902334 -1.480003 -0.014229 8 1 0 -2.664711 -2.575824 0.089266 9 1 0 -3.073451 2.414907 -0.130438 10 1 0 -5.102318 0.965054 -0.138141 11 8 0 2.591920 0.494254 0.155278 12 16 0 3.970377 0.243359 0.049363 13 8 0 4.841405 -0.812231 -0.259753 14 6 0 -0.573168 1.580580 0.028669 15 1 0 -0.647367 2.656883 0.033054 16 1 0 0.453386 1.228371 0.071512 17 6 0 -0.329532 -1.338739 0.074830 18 1 0 0.618393 -0.809354 0.072836 19 1 0 -0.218534 -2.410543 0.112583 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8862685 0.2952090 0.2683519 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 306.6055714116 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 0.016179 -0.000175 -0.003637 Ang= 1.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.153448215615E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9995 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 -0.000021187 0.000053025 0.000071403 2 6 0.000117854 -0.000032181 -0.000077961 3 6 -0.000234917 0.000251066 -0.000305115 4 6 -0.000280614 -0.001145361 0.000517908 5 6 -0.000010782 -0.000147312 0.000087553 6 6 -0.000049292 -0.000101422 -0.000027037 7 1 -0.000014445 -0.000011482 -0.000035858 8 1 -0.000035393 0.000016378 -0.000042940 9 1 -0.000005957 0.000038658 0.000070514 10 1 0.000002124 -0.000000105 0.000025959 11 8 -0.000991350 -0.000806787 0.000055873 12 16 0.000806456 0.000595718 -0.000120281 13 8 -0.000217590 -0.000132529 0.000056197 14 6 0.000428575 0.001956399 0.000479228 15 1 0.000140236 -0.000181415 -0.000973291 16 1 0.000038418 -0.000322264 0.000272746 17 6 0.000446002 0.000100572 -0.000107009 18 1 -0.000097525 -0.000167145 0.000138801 19 1 -0.000020614 0.000036186 -0.000086690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956399 RMS 0.000426863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001091873 RMS 0.000298118 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 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 --- -0.00495 0.00025 0.00164 0.00424 0.00834 Eigenvalues --- 0.01049 0.01322 0.01937 0.02044 0.02307 Eigenvalues --- 0.02324 0.02586 0.02869 0.03016 0.03302 Eigenvalues --- 0.04192 0.04395 0.06560 0.08139 0.09533 Eigenvalues --- 0.10329 0.10623 0.10942 0.11147 0.11192 Eigenvalues --- 0.11685 0.14146 0.14854 0.14978 0.16632 Eigenvalues --- 0.17047 0.22364 0.26023 0.26267 0.26473 Eigenvalues --- 0.26650 0.27475 0.27623 0.27850 0.28067 Eigenvalues --- 0.37268 0.40050 0.40521 0.43695 0.45934 Eigenvalues --- 0.51213 0.63962 0.65950 0.69683 0.73566 Eigenvalues --- 2.21970 Eigenvectors required to have negative eigenvalues: D15 D37 D13 D16 D14 1 -0.31312 0.28908 -0.28662 -0.27656 -0.25006 D28 D12 D10 D11 D9 1 0.24119 0.23611 0.23610 0.21009 0.21008 RFO step: Lambda0=1.779861368D-05 Lambda=-1.07190584D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07550214 RMS(Int)= 0.00818462 Iteration 2 RMS(Cart)= 0.01022364 RMS(Int)= 0.00022043 Iteration 3 RMS(Cart)= 0.00026065 RMS(Int)= 0.00007594 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00007594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54521 0.00003 0.00000 -0.00009 -0.00009 2.54513 R2 2.75574 -0.00004 0.00000 -0.00004 -0.00004 2.75569 R3 2.05655 0.00001 0.00000 -0.00005 -0.00005 2.05650 R4 2.78404 -0.00005 0.00000 0.00032 0.00032 2.78437 R5 2.05938 -0.00003 0.00000 -0.00012 -0.00012 2.05926 R6 2.81133 -0.00025 0.00000 0.00011 0.00011 2.81143 R7 2.53820 0.00032 0.00000 -0.00048 -0.00048 2.53773 R8 2.78414 0.00002 0.00000 -0.00042 -0.00042 2.78373 R9 2.53634 0.00095 0.00000 0.00133 0.00133 2.53767 R10 2.54517 0.00008 0.00000 0.00005 0.00005 2.54522 R11 2.05909 0.00002 0.00000 0.00004 0.00004 2.05913 R12 2.05647 0.00000 0.00000 -0.00003 -0.00003 2.05644 R13 2.65526 0.00056 0.00000 0.00108 0.00108 2.65634 R14 6.32816 -0.00033 0.00000 -0.01198 -0.01198 6.31618 R15 2.65136 -0.00007 0.00000 0.00009 0.00009 2.65145 R16 2.03876 -0.00003 0.00000 -0.00105 -0.00105 2.03771 R17 2.05251 0.00010 0.00000 0.00054 0.00054 2.05304 R18 2.05174 -0.00020 0.00000 -0.00048 -0.00048 2.05126 R19 2.03750 -0.00006 0.00000 -0.00006 -0.00006 2.03744 A1 2.10663 -0.00002 0.00000 -0.00020 -0.00020 2.10643 A2 2.12943 0.00002 0.00000 0.00017 0.00017 2.12959 A3 2.04713 0.00000 0.00000 0.00003 0.00003 2.04716 A4 2.13183 -0.00001 0.00000 0.00029 0.00029 2.13212 A5 2.12121 -0.00002 0.00000 -0.00029 -0.00029 2.12092 A6 2.03015 0.00003 0.00000 0.00000 0.00000 2.03015 A7 2.04447 0.00006 0.00000 -0.00034 -0.00034 2.04413 A8 2.10161 0.00000 0.00000 -0.00107 -0.00107 2.10054 A9 2.13710 -0.00005 0.00000 0.00141 0.00141 2.13851 A10 2.04529 0.00002 0.00000 0.00012 0.00012 2.04541 A11 2.13814 -0.00068 0.00000 -0.00175 -0.00175 2.13639 A12 2.09973 0.00066 0.00000 0.00165 0.00165 2.10137 A13 2.13160 -0.00003 0.00000 0.00014 0.00014 2.13174 A14 2.03059 0.00002 0.00000 -0.00024 -0.00024 2.03035 A15 2.12099 0.00001 0.00000 0.00010 0.00010 2.12109 A16 2.10621 -0.00002 0.00000 0.00000 0.00000 2.10621 A17 2.04720 0.00000 0.00000 0.00001 0.00001 2.04721 A18 2.12978 0.00002 0.00000 -0.00001 -0.00001 2.12976 A19 2.95325 -0.00039 0.00000 -0.08523 -0.08523 2.86803 A20 2.43410 -0.00066 0.00000 -0.00424 -0.00424 2.42986 A21 2.16044 -0.00109 0.00000 -0.00747 -0.00794 2.15250 A22 2.15288 0.00086 0.00000 0.01035 0.01009 2.16297 A23 2.16056 -0.00108 0.00000 -0.00490 -0.00469 2.15587 A24 1.96978 0.00024 0.00000 -0.00229 -0.00256 1.96722 A25 0.00164 0.00011 0.00000 0.03467 0.03481 0.03645 A26 1.96963 0.00023 0.00000 -0.00532 -0.00531 1.96433 A27 2.14838 0.00013 0.00000 0.00209 0.00209 2.15047 A28 2.15807 -0.00007 0.00000 -0.00121 -0.00121 2.15686 A29 1.97673 -0.00006 0.00000 -0.00088 -0.00088 1.97585 D1 -0.00065 0.00004 0.00000 0.00074 0.00074 0.00009 D2 -3.14104 0.00004 0.00000 -0.00008 -0.00008 -3.14112 D3 3.14139 0.00000 0.00000 0.00061 0.00061 -3.14119 D4 0.00099 0.00000 0.00000 -0.00021 -0.00021 0.00079 D5 -0.01003 0.00001 0.00000 -0.00064 -0.00064 -0.01067 D6 3.13056 -0.00001 0.00000 -0.00115 -0.00115 3.12942 D7 3.13114 0.00004 0.00000 -0.00052 -0.00052 3.13062 D8 -0.01145 0.00003 0.00000 -0.00103 -0.00103 -0.01248 D9 0.02014 -0.00004 0.00000 -0.00072 -0.00072 0.01942 D10 -3.12593 0.00003 0.00000 0.00062 0.00061 -3.12531 D11 -3.12259 -0.00005 0.00000 0.00006 0.00006 -3.12253 D12 0.01452 0.00002 0.00000 0.00140 0.00140 0.01592 D13 -0.02868 0.00001 0.00000 0.00057 0.00057 -0.02811 D14 3.10373 0.00018 0.00000 0.00349 0.00348 3.10722 D15 3.11749 -0.00006 0.00000 -0.00079 -0.00079 3.11670 D16 -0.03328 0.00011 0.00000 0.00213 0.00213 -0.03116 D17 3.14045 0.00004 0.00000 0.00329 0.00329 -3.13945 D18 -0.00259 0.00003 0.00000 0.00378 0.00378 0.00119 D19 -0.00587 0.00011 0.00000 0.00469 0.00469 -0.00118 D20 3.13428 0.00010 0.00000 0.00518 0.00518 3.13946 D21 0.01974 0.00003 0.00000 -0.00051 -0.00051 0.01923 D22 -3.12031 0.00000 0.00000 -0.00051 -0.00050 -3.12082 D23 -3.11289 -0.00013 0.00000 -0.00334 -0.00334 -3.11623 D24 0.03025 -0.00016 0.00000 -0.00334 -0.00334 0.02691 D25 0.02305 -0.00009 0.00000 0.03693 0.03693 0.05998 D26 -3.10334 -0.00077 0.00000 -0.01472 -0.01479 -3.11813 D27 0.02108 -0.00023 0.00000 -0.00466 -0.00459 0.01649 D28 -3.12800 0.00008 0.00000 0.03993 0.03992 -3.08807 D29 0.02879 -0.00060 0.00000 -0.01173 -0.01179 0.01700 D30 -3.12997 -0.00006 0.00000 -0.00166 -0.00159 -3.13156 D31 -0.00022 -0.00004 0.00000 0.00053 0.00053 0.00031 D32 -3.14076 -0.00002 0.00000 0.00106 0.00106 -3.13970 D33 3.13976 -0.00001 0.00000 0.00052 0.00052 3.14028 D34 -0.00079 0.00000 0.00000 0.00105 0.00105 0.00027 D35 -2.24490 -0.00006 0.00000 0.24969 0.24969 -1.99520 D36 2.48976 -0.00028 0.00000 -0.06165 -0.06149 2.42826 D37 -0.66561 0.00033 0.00000 -0.01472 -0.01487 -0.68048 D38 -2.14883 0.00000 0.00000 -0.03065 -0.03066 -2.17949 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.544629 0.001800 NO RMS Displacement 0.083161 0.001200 NO Predicted change in Energy=-4.785774D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.126073 1.593907 0.990021 2 6 0 -1.847559 1.179678 1.078037 3 6 0 -0.711147 2.085384 0.834639 4 6 0 -1.030268 3.501273 0.507823 5 6 0 -2.454431 3.867334 0.419842 6 6 0 -3.438618 2.975861 0.645038 7 1 0 -3.963660 0.922999 1.170652 8 1 0 -1.598613 0.150213 1.334365 9 1 0 -2.672113 4.902921 0.160029 10 1 0 -4.490147 3.247880 0.577846 11 8 0 3.191283 3.727185 0.321862 12 16 0 4.565686 3.675398 0.031598 13 8 0 5.521619 2.754411 -0.422957 14 6 0 -0.077313 4.425390 0.304826 15 1 0 -0.280543 5.461816 0.087401 16 1 0 0.986598 4.209704 0.348299 17 6 0 0.549359 1.629075 0.914057 18 1 0 1.420024 2.255096 0.745817 19 1 0 0.799945 0.607631 1.151340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346822 0.000000 3 C 2.469324 1.473424 0.000000 4 C 2.874536 2.526442 1.487745 0.000000 5 C 2.438171 2.832844 2.527140 1.473085 0.000000 6 C 1.458250 2.438284 2.875412 2.468812 1.346871 7 H 1.088254 2.133622 3.470286 3.961265 3.392727 8 H 2.129779 1.089714 2.186827 3.497969 3.922469 9 H 3.441590 3.922393 3.498428 2.186603 1.089646 10 H 2.183166 3.392776 3.962094 3.469852 2.133736 11 O 6.701216 5.696623 4.264670 4.231679 5.648302 12 S 8.025854 6.960845 5.569379 5.618880 7.033463 13 O 8.838883 7.683590 6.393475 6.659683 8.097301 14 C 4.216838 3.777071 2.481546 1.342879 2.444451 15 H 4.885947 4.666219 3.484835 2.140694 2.716372 16 H 4.916122 4.212602 2.762534 2.143611 3.458758 17 C 3.676385 2.444189 1.342907 2.483016 3.778465 18 H 4.600413 3.456008 2.139762 2.759262 4.209153 19 H 4.051219 2.709591 2.137160 3.483813 4.663873 6 7 8 9 10 6 C 0.000000 7 H 2.183158 0.000000 8 H 3.441667 2.493481 0.000000 9 H 2.129865 4.304559 5.011956 0.000000 10 H 1.088221 2.456355 4.304514 2.493788 0.000000 11 O 6.680158 7.731565 6.063250 5.982303 7.700625 12 S 8.058197 9.034538 7.219607 7.342277 9.082361 13 O 9.026378 9.791025 7.782528 8.490772 10.073758 14 C 3.676309 5.302837 4.653111 2.642345 4.575388 15 H 4.057631 5.944715 5.612963 2.457081 4.781508 16 H 4.603581 5.998645 4.912749 3.728560 5.565297 17 C 4.217838 4.575120 2.641492 4.654514 5.303790 18 H 4.912846 5.562285 3.726808 4.909145 5.995328 19 H 4.881625 4.774071 2.448634 5.611363 5.940108 11 12 13 14 15 11 O 0.000000 12 S 1.405674 0.000000 13 O 2.632777 1.403085 0.000000 14 C 3.342379 4.711113 5.888114 0.000000 15 H 3.888121 5.165301 6.423052 1.078311 0.000000 16 H 2.257025 3.632583 4.824846 1.086424 1.800416 17 C 3.425277 4.593153 5.270423 2.929719 4.007742 18 H 2.341824 3.524565 4.293999 2.673325 3.688969 19 H 4.017232 4.984559 5.420451 4.007674 5.085521 16 17 18 19 16 H 0.000000 17 C 2.677854 0.000000 18 H 2.041169 1.085479 0.000000 19 H 3.695219 1.078167 1.806402 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 -3.984571 -0.879612 -0.073733 2 6 0 -2.785049 -1.480845 0.042877 3 6 0 -1.525622 -0.717194 0.083595 4 6 0 -1.628956 0.765398 0.015555 5 6 0 -2.978000 1.340530 -0.123312 6 6 0 -4.083533 0.572371 -0.165623 7 1 0 -4.913379 -1.445954 -0.103200 8 1 0 -2.695362 -2.564654 0.112099 9 1 0 -3.035716 2.426478 -0.191984 10 1 0 -5.079132 0.999120 -0.269991 11 8 0 2.581926 0.417691 0.249394 12 16 0 3.963521 0.224744 0.076510 13 8 0 4.844278 -0.723827 -0.464901 14 6 0 -0.552719 1.565684 0.083232 15 1 0 -0.600896 2.642608 0.057385 16 1 0 0.464709 1.196316 0.176633 17 6 0 -0.348055 -1.355211 0.181931 18 1 0 0.606436 -0.839515 0.217554 19 1 0 -0.253601 -2.427956 0.234282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8809719 0.2952146 0.2695074 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 306.6933076476 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004564 0.000097 0.001199 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.154020333685E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9995 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 -0.000050401 0.000092038 0.000029083 2 6 0.000133896 -0.000009950 -0.000067218 3 6 -0.000638604 0.000341781 -0.000186791 4 6 0.000372398 -0.000155461 0.000315330 5 6 0.000037099 -0.000018418 0.000002934 6 6 -0.000033230 -0.000075147 -0.000063193 7 1 -0.000013301 -0.000018601 -0.000034705 8 1 -0.000012091 -0.000020546 -0.000043592 9 1 -0.000002469 0.000029640 0.000073618 10 1 -0.000005674 0.000015190 0.000063679 11 8 -0.000615226 -0.000641746 0.000049551 12 16 0.000307046 0.000523249 -0.000048038 13 8 -0.000021885 -0.000172632 0.000017334 14 6 0.000470770 0.000934838 0.000079125 15 1 -0.000612733 -0.000316933 -0.000484589 16 1 0.000104206 -0.000354356 0.000317127 17 6 0.000528361 -0.000159312 0.000031062 18 1 0.000004442 0.000027220 -0.000052088 19 1 0.000047396 -0.000020853 0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000934838 RMS 0.000279047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000629566 RMS 0.000190979 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 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 --- -0.00425 0.00027 0.00163 0.00450 0.00832 Eigenvalues --- 0.01051 0.01460 0.01943 0.02044 0.02308 Eigenvalues --- 0.02324 0.02602 0.02875 0.03017 0.03330 Eigenvalues --- 0.04188 0.04428 0.06626 0.08107 0.09514 Eigenvalues --- 0.10329 0.10622 0.10942 0.11147 0.11192 Eigenvalues --- 0.11673 0.14184 0.14854 0.14979 0.16637 Eigenvalues --- 0.17055 0.22378 0.26034 0.26268 0.26473 Eigenvalues --- 0.26650 0.27476 0.27624 0.27851 0.28067 Eigenvalues --- 0.37268 0.40051 0.40523 0.43695 0.45934 Eigenvalues --- 0.51214 0.63962 0.65950 0.69683 0.73567 Eigenvalues --- 2.22404 Eigenvectors required to have negative eigenvalues: D15 D37 D13 D16 D14 1 0.32039 -0.31493 0.29192 0.28454 0.25607 D10 D12 D28 D9 D11 1 -0.24195 -0.24064 -0.22504 -0.21408 -0.21277 RFO step: Lambda0=1.018686018D-05 Lambda=-4.43784223D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07307986 RMS(Int)= 0.00495882 Iteration 2 RMS(Cart)= 0.00563119 RMS(Int)= 0.00011613 Iteration 3 RMS(Cart)= 0.00006531 RMS(Int)= 0.00010576 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54513 0.00009 0.00000 -0.00001 0.00000 2.54512 R2 2.75569 -0.00002 0.00000 0.00001 0.00002 2.75571 R3 2.05650 0.00002 0.00000 -0.00001 -0.00001 2.05649 R4 2.78437 -0.00007 0.00000 0.00003 0.00003 2.78440 R5 2.05926 0.00001 0.00000 0.00001 0.00001 2.05927 R6 2.81143 -0.00027 0.00000 -0.00006 -0.00006 2.81137 R7 2.53773 0.00060 0.00000 0.00001 0.00001 2.53774 R8 2.78373 -0.00002 0.00000 0.00024 0.00023 2.78396 R9 2.53767 -0.00027 0.00000 -0.00013 -0.00013 2.53754 R10 2.54522 0.00004 0.00000 -0.00005 -0.00005 2.54517 R11 2.05913 0.00001 0.00000 0.00000 0.00000 2.05913 R12 2.05644 0.00001 0.00000 0.00001 0.00001 2.05645 R13 2.65634 0.00027 0.00000 0.00000 0.00000 2.65634 R14 6.31618 -0.00026 0.00000 -0.01034 -0.01034 6.30584 R15 2.65145 0.00009 0.00000 -0.00005 -0.00005 2.65140 R16 2.03771 -0.00009 0.00000 -0.00040 -0.00040 2.03732 R17 2.05304 0.00019 0.00000 0.00020 0.00020 2.05324 R18 2.05126 0.00003 0.00000 0.00072 0.00072 2.05198 R19 2.03744 0.00003 0.00000 -0.00019 -0.00019 2.03726 A1 2.10643 0.00000 0.00000 -0.00008 -0.00008 2.10635 A2 2.12959 0.00000 0.00000 0.00004 0.00004 2.12964 A3 2.04716 0.00000 0.00000 0.00004 0.00004 2.04720 A4 2.13212 -0.00004 0.00000 0.00000 0.00000 2.13211 A5 2.12092 0.00001 0.00000 0.00002 0.00002 2.12094 A6 2.03015 0.00004 0.00000 -0.00002 -0.00001 2.03014 A7 2.04413 0.00005 0.00000 0.00009 0.00008 2.04421 A8 2.10054 0.00013 0.00000 -0.00006 -0.00006 2.10048 A9 2.13851 -0.00018 0.00000 -0.00002 -0.00002 2.13850 A10 2.04541 0.00006 0.00000 -0.00035 -0.00036 2.04504 A11 2.13639 -0.00028 0.00000 0.00091 0.00091 2.13730 A12 2.10137 0.00021 0.00000 -0.00054 -0.00053 2.10084 A13 2.13174 -0.00004 0.00000 0.00016 0.00016 2.13190 A14 2.03035 0.00002 0.00000 -0.00005 -0.00004 2.03031 A15 2.12109 0.00002 0.00000 -0.00012 -0.00011 2.12098 A16 2.10621 -0.00003 0.00000 -0.00005 -0.00005 2.10616 A17 2.04721 0.00001 0.00000 0.00001 0.00001 2.04723 A18 2.12976 0.00002 0.00000 0.00004 0.00004 2.12980 A19 2.86803 -0.00030 0.00000 -0.07238 -0.07238 2.79565 A20 2.42986 -0.00036 0.00000 -0.00071 -0.00071 2.42915 A21 2.15250 -0.00060 0.00000 -0.00821 -0.00893 2.14357 A22 2.16297 -0.00004 0.00000 -0.00439 -0.00463 2.15834 A23 2.15587 -0.00059 0.00000 -0.00335 -0.00286 2.15301 A24 1.96722 0.00063 0.00000 0.01125 0.01127 1.97848 A25 0.03645 0.00011 0.00000 0.04131 0.04143 0.07788 A26 1.96433 0.00062 0.00000 0.00775 0.00749 1.97181 A27 2.15047 -0.00007 0.00000 -0.00058 -0.00058 2.14990 A28 2.15686 0.00008 0.00000 0.00046 0.00046 2.15732 A29 1.97585 -0.00001 0.00000 0.00011 0.00011 1.97596 D1 0.00009 0.00002 0.00000 -0.00045 -0.00045 -0.00036 D2 -3.14112 0.00004 0.00000 0.00003 0.00003 -3.14109 D3 -3.14119 0.00000 0.00000 -0.00043 -0.00043 3.14157 D4 0.00079 0.00001 0.00000 0.00006 0.00006 0.00084 D5 -0.01067 0.00001 0.00000 -0.00267 -0.00267 -0.01334 D6 3.12942 0.00002 0.00000 -0.00234 -0.00234 3.12708 D7 3.13062 0.00004 0.00000 -0.00269 -0.00269 3.12793 D8 -0.01248 0.00005 0.00000 -0.00236 -0.00236 -0.01484 D9 0.01942 -0.00004 0.00000 0.00671 0.00671 0.02613 D10 -3.12531 0.00003 0.00000 0.00972 0.00972 -3.11560 D11 -3.12253 -0.00005 0.00000 0.00625 0.00625 -3.11628 D12 0.01592 0.00002 0.00000 0.00925 0.00925 0.02517 D13 -0.02811 0.00001 0.00000 -0.00970 -0.00970 -0.03781 D14 3.10722 0.00011 0.00000 -0.00665 -0.00665 3.10057 D15 3.11670 -0.00006 0.00000 -0.01277 -0.01277 3.10393 D16 -0.03116 0.00004 0.00000 -0.00973 -0.00972 -0.04088 D17 -3.13945 -0.00007 0.00000 -0.00226 -0.00226 3.14147 D18 0.00119 -0.00003 0.00000 -0.00050 -0.00050 0.00069 D19 -0.00118 0.00000 0.00000 0.00091 0.00091 -0.00027 D20 3.13946 0.00004 0.00000 0.00267 0.00267 -3.14105 D21 0.01923 0.00002 0.00000 0.00716 0.00716 0.02639 D22 -3.12082 -0.00002 0.00000 0.00609 0.00609 -3.11473 D23 -3.11623 -0.00008 0.00000 0.00417 0.00417 -3.11206 D24 0.02691 -0.00012 0.00000 0.00310 0.00310 0.03001 D25 0.05998 -0.00010 0.00000 0.04116 0.04103 0.10101 D26 -3.11813 -0.00044 0.00000 -0.00805 -0.00799 -3.12612 D27 0.01649 -0.00022 0.00000 -0.00785 -0.00777 0.00873 D28 -3.08807 0.00000 0.00000 0.04431 0.04417 -3.04390 D29 0.01700 -0.00034 0.00000 -0.00490 -0.00485 0.01215 D30 -3.13156 -0.00012 0.00000 -0.00470 -0.00462 -3.13618 D31 0.00031 -0.00003 0.00000 -0.00092 -0.00092 -0.00061 D32 -3.13970 -0.00004 0.00000 -0.00127 -0.00127 -3.14097 D33 3.14028 0.00001 0.00000 0.00020 0.00020 3.14048 D34 0.00027 0.00000 0.00000 -0.00014 -0.00014 0.00012 D35 -1.99520 -0.00010 0.00000 0.21857 0.21857 -1.77664 D36 2.42826 -0.00015 0.00000 -0.05304 -0.05310 2.37516 D37 -0.68048 0.00017 0.00000 -0.00854 -0.00842 -0.68890 D38 -2.17949 0.00002 0.00000 -0.01108 -0.01114 -2.19063 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.473355 0.001800 NO RMS Displacement 0.075935 0.001200 NO Predicted change in Energy=-1.716556D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129403 1.595058 0.955753 2 6 0 -1.854601 1.181150 1.087977 3 6 0 -0.710432 2.084221 0.872644 4 6 0 -1.018003 3.499337 0.531847 5 6 0 -2.438403 3.863964 0.390930 6 6 0 -3.429827 2.974158 0.589219 7 1 0 -3.972761 0.926056 1.115333 8 1 0 -1.614564 0.153816 1.360840 9 1 0 -2.647038 4.897435 0.115722 10 1 0 -4.478420 3.245493 0.484036 11 8 0 3.193739 3.681129 0.379615 12 16 0 4.549144 3.666252 0.007362 13 8 0 5.454242 2.838076 -0.673446 14 6 0 -0.059436 4.423663 0.358900 15 1 0 -0.260599 5.456763 0.125364 16 1 0 1.001769 4.207442 0.446270 17 6 0 0.546651 1.625417 0.985161 18 1 0 1.422623 2.249616 0.836356 19 1 0 0.789349 0.604112 1.230654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346820 0.000000 3 C 2.469334 1.473442 0.000000 4 C 2.874715 2.526493 1.487715 0.000000 5 C 2.438123 2.832701 2.526938 1.473209 0.000000 6 C 1.458259 2.438232 2.875314 2.469008 1.346847 7 H 1.088247 2.133641 3.470308 3.961417 3.392687 8 H 2.129792 1.089719 2.186837 3.497946 3.922325 9 H 3.441514 3.922246 3.498220 2.186685 1.089646 10 H 2.183186 3.392740 3.961983 3.470045 2.133740 11 O 6.683244 5.677800 4.246851 4.218411 5.635120 12 S 8.009331 6.953518 5.560097 5.594290 7.000859 13 O 8.824871 7.698520 6.400148 6.616642 8.029893 14 C 4.216863 3.777309 2.482079 1.342810 2.444129 15 H 4.881839 4.663511 3.483507 2.137851 2.711155 16 H 4.914337 4.210592 2.760705 2.142012 3.457719 17 C 3.676298 2.444168 1.342914 2.482984 3.778194 18 H 4.600397 3.456173 2.139766 2.758838 4.208568 19 H 4.051440 2.709945 2.137344 3.483846 4.663707 6 7 8 9 10 6 C 0.000000 7 H 2.183185 0.000000 8 H 3.441644 2.493536 0.000000 9 H 2.129777 4.304488 5.011810 0.000000 10 H 1.088225 2.456424 4.304524 2.493697 0.000000 11 O 6.664486 7.713004 6.043552 5.971911 7.685227 12 S 8.030040 9.019931 7.222216 7.301548 9.049927 13 O 8.974382 9.783861 7.830172 8.396099 10.008173 14 C 3.676091 5.302788 4.653375 2.641832 4.575059 15 H 4.052468 5.940328 5.610782 2.451129 4.775812 16 H 4.602225 5.996757 4.910552 3.728156 5.564104 17 C 4.217612 4.575056 2.641514 4.654210 5.303501 18 H 4.912465 5.562357 3.727193 4.908401 5.994849 19 H 4.881599 4.774374 2.449187 5.611101 5.940011 11 12 13 14 15 11 O 0.000000 12 S 1.405673 0.000000 13 O 2.632404 1.403059 0.000000 14 C 3.336905 4.683617 5.829277 0.000000 15 H 3.892297 5.133565 6.336800 1.078101 0.000000 16 H 2.255256 3.615162 4.790975 1.086528 1.804816 17 C 3.405835 4.597940 5.320335 2.930823 4.008755 18 H 2.322647 3.531178 4.345082 2.674125 3.691144 19 H 3.996672 5.000920 5.511571 4.008661 5.086481 16 17 18 19 16 H 0.000000 17 C 2.676638 0.000000 18 H 2.040188 1.085862 0.000000 19 H 3.693828 1.078069 1.806708 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 -3.984251 -0.852724 -0.127087 2 6 0 -2.798303 -1.468415 0.041370 3 6 0 -1.530992 -0.721066 0.121513 4 6 0 -1.612150 0.762327 0.042434 5 6 0 -2.946597 1.353346 -0.158304 6 6 0 -4.059787 0.599365 -0.237773 7 1 0 -4.918907 -1.407007 -0.185992 8 1 0 -2.726025 -2.552497 0.125205 9 1 0 -2.986900 2.439163 -0.240190 10 1 0 -5.044511 1.037982 -0.386660 11 8 0 2.575131 0.342089 0.334094 12 16 0 3.953039 0.195189 0.098069 13 8 0 4.822316 -0.618150 -0.644503 14 6 0 -0.530028 1.550047 0.150362 15 1 0 -0.568140 2.626709 0.109755 16 1 0 0.476297 1.166391 0.294099 17 6 0 -0.365768 -1.374112 0.260083 18 1 0 0.593977 -0.870185 0.323672 19 1 0 -0.286743 -2.447683 0.318689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8498559 0.2961923 0.2716985 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 306.8556958960 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.007982 0.000036 0.001428 Ang= -0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.154206694964E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9995 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 -0.000052870 0.000087319 0.000032292 2 6 0.000134116 0.000010276 -0.000007887 3 6 -0.000585315 0.000291847 -0.000156144 4 6 0.000020059 -0.000508003 0.000126374 5 6 0.000032695 -0.000010108 0.000032285 6 6 -0.000028634 -0.000093208 -0.000042245 7 1 -0.000010627 -0.000018573 -0.000042212 8 1 -0.000011564 -0.000015106 -0.000045419 9 1 -0.000011200 0.000028963 0.000070537 10 1 -0.000006305 0.000012273 0.000049840 11 8 -0.000620685 -0.000521792 0.000109009 12 16 0.000307572 0.000444189 -0.000051276 13 8 0.000044581 -0.000164071 -0.000016610 14 6 0.000307735 0.000666999 0.000267951 15 1 -0.000101458 -0.000089363 -0.000396851 16 1 0.000038015 -0.000009267 0.000067118 17 6 0.000540646 -0.000039830 -0.000016177 18 1 -0.000027863 -0.000051490 -0.000032330 19 1 0.000031102 -0.000021057 0.000051746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666999 RMS 0.000224468 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 0.000547787 RMS 0.000144894 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 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 --- -0.00008 0.00035 0.00151 0.00478 0.00821 Eigenvalues --- 0.01027 0.01623 0.01940 0.02005 0.02291 Eigenvalues --- 0.02314 0.02525 0.02868 0.03016 0.03381 Eigenvalues --- 0.04169 0.04473 0.06699 0.07933 0.09444 Eigenvalues --- 0.10327 0.10615 0.10942 0.11147 0.11187 Eigenvalues --- 0.11540 0.14218 0.14855 0.14981 0.16641 Eigenvalues --- 0.17059 0.22395 0.26047 0.26268 0.26473 Eigenvalues --- 0.26651 0.27477 0.27623 0.27851 0.28067 Eigenvalues --- 0.37251 0.40050 0.40524 0.43690 0.45934 Eigenvalues --- 0.51215 0.63962 0.65930 0.69684 0.73569 Eigenvalues --- 2.22834 Eigenvectors required to have negative eigenvalues: D37 D36 D38 D15 D16 1 0.48771 0.39954 0.32841 -0.25559 -0.22689 D35 D13 D10 D12 D14 1 -0.21702 -0.21656 0.20220 0.19479 -0.18786 RFO step: Lambda0=2.893162827D-05 Lambda=-2.89142637D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09107050 RMS(Int)= 0.00668275 Iteration 2 RMS(Cart)= 0.00977733 RMS(Int)= 0.00064955 Iteration 3 RMS(Cart)= 0.00018797 RMS(Int)= 0.00052460 Iteration 4 RMS(Cart)= 0.00000198 RMS(Int)= 0.00052460 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54512 0.00007 0.00000 -0.00069 -0.00053 2.54459 R2 2.75571 -0.00004 0.00000 0.00054 0.00091 2.75662 R3 2.05649 0.00001 0.00000 -0.00028 -0.00028 2.05621 R4 2.78440 -0.00007 0.00000 0.00196 0.00177 2.78617 R5 2.05927 0.00000 0.00000 -0.00031 -0.00031 2.05896 R6 2.81137 -0.00024 0.00000 -0.00004 -0.00039 2.81098 R7 2.53774 0.00055 0.00000 -0.00523 -0.00523 2.53251 R8 2.78396 0.00000 0.00000 0.00231 0.00217 2.78613 R9 2.53754 0.00021 0.00000 0.00167 0.00167 2.53922 R10 2.54517 0.00005 0.00000 -0.00061 -0.00040 2.54477 R11 2.05913 0.00001 0.00000 0.00006 0.00006 2.05919 R12 2.05645 0.00000 0.00000 -0.00013 -0.00013 2.05632 R13 2.65634 0.00035 0.00000 -0.00166 -0.00166 2.65468 R14 6.30584 -0.00021 0.00000 -0.00578 -0.00578 6.30006 R15 2.65140 0.00013 0.00000 -0.00277 -0.00277 2.64863 R16 2.03732 0.00002 0.00000 -0.00137 -0.00137 2.03595 R17 2.05324 0.00004 0.00000 -0.00037 -0.00037 2.05287 R18 2.05198 -0.00005 0.00000 -0.00086 -0.00086 2.05112 R19 2.03726 0.00004 0.00000 0.00012 0.00012 2.03737 A1 2.10635 0.00000 0.00000 -0.00095 -0.00134 2.10501 A2 2.12964 0.00000 0.00000 0.00081 0.00100 2.13064 A3 2.04720 0.00000 0.00000 0.00014 0.00034 2.04753 A4 2.13211 -0.00003 0.00000 -0.00010 -0.00105 2.13106 A5 2.12094 0.00000 0.00000 0.00043 0.00090 2.12184 A6 2.03014 0.00003 0.00000 -0.00033 0.00013 2.03027 A7 2.04421 0.00005 0.00000 0.00021 -0.00136 2.04285 A8 2.10048 0.00009 0.00000 -0.00360 -0.00290 2.09757 A9 2.13850 -0.00014 0.00000 0.00339 0.00408 2.14258 A10 2.04504 0.00005 0.00000 -0.00417 -0.00563 2.03942 A11 2.13730 -0.00031 0.00000 0.01105 0.01176 2.14906 A12 2.10084 0.00025 0.00000 -0.00686 -0.00615 2.09469 A13 2.13190 -0.00004 0.00000 0.00190 0.00105 2.13295 A14 2.03031 0.00003 0.00000 -0.00078 -0.00037 2.02994 A15 2.12098 0.00001 0.00000 -0.00111 -0.00070 2.12028 A16 2.10616 -0.00002 0.00000 -0.00052 -0.00086 2.10530 A17 2.04723 0.00001 0.00000 0.00025 0.00042 2.04765 A18 2.12980 0.00001 0.00000 0.00027 0.00043 2.13024 A19 2.79565 -0.00023 0.00000 0.05926 0.05926 2.85490 A20 2.42915 -0.00021 0.00000 -0.00324 -0.00324 2.42591 A21 2.14357 -0.00049 0.00000 0.00348 0.00456 2.14813 A22 2.15834 0.00024 0.00000 -0.00362 -0.00406 2.15428 A23 2.15301 -0.00047 0.00000 0.00555 0.00400 2.15701 A24 1.97848 0.00023 0.00000 -0.00431 -0.00671 1.97178 A25 0.07788 0.00003 0.00000 0.05081 0.05067 0.12855 A26 1.97181 0.00023 0.00000 -0.00189 0.00009 1.97190 A27 2.14990 0.00001 0.00000 0.00317 0.00316 2.15306 A28 2.15732 0.00002 0.00000 -0.00075 -0.00075 2.15657 A29 1.97596 -0.00003 0.00000 -0.00243 -0.00243 1.97353 D1 -0.00036 0.00001 0.00000 -0.00965 -0.00960 -0.00996 D2 -3.14109 0.00003 0.00000 -0.00358 -0.00352 3.13857 D3 3.14157 -0.00001 0.00000 -0.00725 -0.00723 3.13434 D4 0.00084 0.00001 0.00000 -0.00118 -0.00116 -0.00032 D5 -0.01334 0.00001 0.00000 -0.03796 -0.03796 -0.05130 D6 3.12708 0.00003 0.00000 -0.03618 -0.03621 3.09086 D7 3.12793 0.00003 0.00000 -0.04025 -0.04021 3.08772 D8 -0.01484 0.00005 0.00000 -0.03847 -0.03847 -0.05331 D9 0.02613 -0.00002 0.00000 0.08675 0.08681 0.11294 D10 -3.11560 0.00002 0.00000 0.10674 0.10677 -3.00883 D11 -3.11628 -0.00004 0.00000 0.08098 0.08104 -3.03524 D12 0.02517 -0.00001 0.00000 0.10097 0.10100 0.12617 D13 -0.03781 0.00002 0.00000 -0.11524 -0.11513 -0.15294 D14 3.10057 0.00005 0.00000 -0.10652 -0.10643 2.99414 D15 3.10393 -0.00002 0.00000 -0.13570 -0.13565 2.96828 D16 -0.04088 0.00001 0.00000 -0.12698 -0.12695 -0.16783 D17 3.14147 -0.00006 0.00000 -0.00824 -0.00826 3.13322 D18 0.00069 -0.00006 0.00000 -0.00207 -0.00209 -0.00140 D19 -0.00027 -0.00002 0.00000 0.01286 0.01288 0.01262 D20 -3.14105 -0.00002 0.00000 0.01903 0.01905 -3.12200 D21 0.02639 0.00000 0.00000 0.07483 0.07476 0.10115 D22 -3.11473 -0.00004 0.00000 0.06829 0.06821 -3.04651 D23 -3.11206 -0.00003 0.00000 0.06627 0.06631 -3.04574 D24 0.03001 -0.00007 0.00000 0.05973 0.05976 0.08977 D25 0.10101 -0.00009 0.00000 0.03431 0.03440 0.13541 D26 -3.12612 -0.00032 0.00000 -0.03409 -0.03405 3.12302 D27 0.00873 -0.00009 0.00000 -0.02678 -0.02686 -0.01814 D28 -3.04390 -0.00006 0.00000 0.04331 0.04337 -3.00053 D29 0.01215 -0.00029 0.00000 -0.02509 -0.02508 -0.01292 D30 -3.13618 -0.00005 0.00000 -0.01778 -0.01790 3.12911 D31 -0.00061 -0.00001 0.00000 0.00265 0.00260 0.00199 D32 -3.14097 -0.00003 0.00000 0.00078 0.00077 -3.14020 D33 3.14048 0.00002 0.00000 0.00952 0.00948 -3.13322 D34 0.00012 0.00001 0.00000 0.00766 0.00766 0.00778 D35 -1.77664 -0.00012 0.00000 -0.19030 -0.19030 -1.96693 D36 2.37516 -0.00011 0.00000 0.18101 0.18081 2.55598 D37 -0.68890 0.00010 0.00000 0.24302 0.24276 -0.44614 D38 -2.19063 0.00005 0.00000 0.14499 0.14544 -2.04519 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.425047 0.001800 NO RMS Displacement 0.098601 0.001200 NO Predicted change in Energy= 1.193341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.138792 1.619281 1.034148 2 6 0 -1.866476 1.196866 1.160421 3 6 0 -0.717546 2.066784 0.848977 4 6 0 -1.013330 3.488650 0.527291 5 6 0 -2.431932 3.851003 0.354087 6 6 0 -3.429689 2.977780 0.589425 7 1 0 -3.986500 0.974811 1.257766 8 1 0 -1.631235 0.186626 1.493896 9 1 0 -2.633522 4.871324 0.028964 10 1 0 -4.475847 3.247546 0.459540 11 8 0 3.197595 3.709881 0.356620 12 16 0 4.576256 3.717542 0.087024 13 8 0 5.535249 2.912781 -0.543180 14 6 0 -0.058743 4.423914 0.387416 15 1 0 -0.266347 5.451317 0.138249 16 1 0 1.001595 4.223874 0.513068 17 6 0 0.524976 1.564721 0.840751 18 1 0 1.406035 2.155702 0.611431 19 1 0 0.752282 0.532757 1.054641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346538 0.000000 3 C 2.469206 1.474380 0.000000 4 C 2.875592 2.526062 1.487506 0.000000 5 C 2.437769 2.830964 2.523385 1.474357 0.000000 6 C 1.458739 2.437484 2.872804 2.470555 1.346634 7 H 1.088097 2.133842 3.470673 3.961403 3.392020 8 H 2.129929 1.089555 2.187634 3.495639 3.920197 9 H 3.441145 3.920484 3.494114 2.187496 1.089678 10 H 2.183836 3.391952 3.958622 3.471562 2.133745 11 O 6.706672 5.710181 4.274402 4.220186 5.631296 12 S 8.051193 7.001056 5.597313 5.611569 7.014544 13 O 8.910673 7.786666 6.461522 6.660438 8.072256 14 C 4.215558 3.778793 2.490607 1.343697 2.441590 15 H 4.872173 4.658928 3.487661 2.135743 2.701360 16 H 4.919170 4.219915 2.778726 2.144920 3.457371 17 C 3.669274 2.440604 1.340147 2.483172 3.769248 18 H 4.595855 3.453996 2.138674 2.763540 4.203600 19 H 4.039976 2.703724 2.134462 3.483215 4.651962 6 7 8 9 10 6 C 0.000000 7 H 2.183713 0.000000 8 H 3.441373 2.494848 0.000000 9 H 2.129204 4.303872 5.009691 0.000000 10 H 1.088159 2.458038 4.304758 2.493233 0.000000 11 O 6.671662 7.739760 6.084761 5.954682 7.688046 12 S 8.055732 9.067194 7.278709 7.301745 9.071947 13 O 9.036434 9.882451 7.933479 8.419742 10.066755 14 C 3.673607 5.299160 4.653132 2.637830 4.571635 15 H 4.040876 5.927222 5.605147 2.439642 4.762323 16 H 4.603788 5.999340 4.918658 3.723926 5.564032 17 C 4.207051 4.568950 2.641020 4.644214 5.290127 18 H 4.905153 5.558028 3.725723 4.902233 5.984290 19 H 4.866564 4.763688 2.448245 5.598111 5.920942 11 12 13 14 15 11 O 0.000000 12 S 1.404794 0.000000 13 O 2.628619 1.401594 0.000000 14 C 3.333846 4.698129 5.868755 0.000000 15 H 3.883192 5.143871 6.369225 1.077377 0.000000 16 H 2.260770 3.635394 4.836181 1.086334 1.804102 17 C 3.461068 4.649260 5.369858 2.953172 4.028068 18 H 2.385391 3.572765 4.353931 2.709343 3.725834 19 H 4.069509 5.069706 5.576228 4.030391 5.105841 16 17 18 19 16 H 0.000000 17 C 2.721330 0.000000 18 H 2.109640 1.085408 0.000000 19 H 3.738958 1.078131 1.804932 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 -4.013340 -0.828674 -0.035881 2 6 0 -2.832131 -1.458023 0.111868 3 6 0 -1.548850 -0.732673 0.082651 4 6 0 -1.612421 0.752546 0.030147 5 6 0 -2.940286 1.354923 -0.188128 6 6 0 -4.066476 0.617323 -0.220786 7 1 0 -4.959819 -1.365245 -0.020875 8 1 0 -2.774314 -2.536759 0.253696 9 1 0 -2.964588 2.436696 -0.316870 10 1 0 -5.045131 1.064424 -0.383343 11 8 0 2.581649 0.350742 0.271588 12 16 0 3.970637 0.196318 0.129059 13 8 0 4.879001 -0.614273 -0.565406 14 6 0 -0.531362 1.539133 0.164733 15 1 0 -0.569351 2.614498 0.111005 16 1 0 0.471087 1.158290 0.338451 17 6 0 -0.392209 -1.409557 0.080538 18 1 0 0.580579 -0.928950 0.052057 19 1 0 -0.331390 -2.485784 0.100628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8899796 0.2931493 0.2686810 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 306.4791787125 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001150 0.000324 0.000910 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152706022963E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9995 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 -0.000180653 0.000340598 -0.000018564 2 6 0.000111172 0.000163388 0.000059113 3 6 -0.003144242 0.001564433 0.000010464 4 6 -0.000161648 0.000550864 -0.000827740 5 6 0.000124547 0.000153444 0.000055168 6 6 -0.000018654 -0.000336795 0.000064146 7 1 -0.000036549 -0.000050845 -0.000075807 8 1 0.000006788 -0.000052761 -0.000109378 9 1 0.000008372 0.000008878 -0.000032098 10 1 -0.000006012 0.000028433 0.000181422 11 8 -0.001712950 -0.000488621 0.000325299 12 16 -0.000088117 0.001229146 0.000521814 13 8 0.001387886 -0.001082869 -0.000800430 14 6 -0.000028229 -0.001716620 0.000605561 15 1 -0.000026626 0.000542672 0.000142664 16 1 -0.000178679 -0.000372067 -0.000178338 17 6 0.003890779 -0.000530510 -0.000383918 18 1 -0.000144677 0.000198715 0.000039925 19 1 0.000197492 -0.000149483 0.000420698 ------------------------------------------------------------------- Cartesian Forces: Max 0.003890779 RMS 0.000861129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003836147 RMS 0.000786321 Search for a saddle point. Step number 38 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 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00041 0.00039 0.00148 0.00497 0.00830 Eigenvalues --- 0.01030 0.01778 0.01944 0.02078 0.02305 Eigenvalues --- 0.02315 0.02553 0.02869 0.03017 0.03437 Eigenvalues --- 0.04169 0.04604 0.06777 0.07966 0.09475 Eigenvalues --- 0.10329 0.10619 0.10942 0.11148 0.11189 Eigenvalues --- 0.11576 0.14251 0.14853 0.14965 0.16627 Eigenvalues --- 0.17082 0.22437 0.26063 0.26266 0.26473 Eigenvalues --- 0.26653 0.27471 0.27624 0.27850 0.28067 Eigenvalues --- 0.37260 0.40063 0.40518 0.43669 0.45932 Eigenvalues --- 0.51220 0.63937 0.65956 0.69675 0.73570 Eigenvalues --- 2.25736 Eigenvectors required to have negative eigenvalues: D35 D37 D25 D16 A25 1 -0.57847 -0.26536 -0.23651 0.23437 -0.22773 D28 D15 D14 A19 D13 1 -0.21493 0.21335 0.20993 0.20770 0.18891 RFO step: Lambda0=5.759237450D-05 Lambda=-3.56712235D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09345734 RMS(Int)= 0.00745119 Iteration 2 RMS(Cart)= 0.00925258 RMS(Int)= 0.00038639 Iteration 3 RMS(Cart)= 0.00016231 RMS(Int)= 0.00034317 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00034317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54459 0.00039 0.00000 0.00067 0.00078 2.54537 R2 2.75662 0.00005 0.00000 -0.00128 -0.00104 2.75558 R3 2.05621 0.00004 0.00000 0.00033 0.00033 2.05653 R4 2.78617 -0.00015 0.00000 -0.00200 -0.00213 2.78405 R5 2.05896 0.00002 0.00000 0.00029 0.00029 2.05925 R6 2.81098 -0.00134 0.00000 -0.00009 -0.00034 2.81064 R7 2.53251 0.00384 0.00000 0.00634 0.00634 2.53885 R8 2.78613 -0.00025 0.00000 -0.00237 -0.00247 2.78366 R9 2.53922 -0.00184 0.00000 -0.00078 -0.00078 2.53844 R10 2.54477 0.00023 0.00000 0.00049 0.00063 2.54540 R11 2.05919 0.00002 0.00000 -0.00004 -0.00004 2.05916 R12 2.05632 -0.00001 0.00000 0.00010 0.00010 2.05642 R13 2.65468 0.00133 0.00000 0.00315 0.00315 2.65783 R14 6.30006 -0.00033 0.00000 -0.02890 -0.02890 6.27115 R15 2.64863 0.00193 0.00000 0.00352 0.00352 2.65214 R16 2.03595 0.00049 0.00000 0.00099 0.00099 2.03694 R17 2.05287 -0.00013 0.00000 0.00097 0.00097 2.05384 R18 2.05112 -0.00002 0.00000 0.00000 0.00000 2.05113 R19 2.03737 0.00027 0.00000 -0.00001 -0.00001 2.03736 A1 2.10501 0.00011 0.00000 0.00162 0.00133 2.10634 A2 2.13064 -0.00005 0.00000 -0.00119 -0.00105 2.12959 A3 2.04753 -0.00006 0.00000 -0.00042 -0.00028 2.04726 A4 2.13106 -0.00026 0.00000 0.00146 0.00079 2.13184 A5 2.12184 0.00013 0.00000 -0.00129 -0.00096 2.12088 A6 2.03027 0.00012 0.00000 -0.00014 0.00019 2.03046 A7 2.04285 -0.00008 0.00000 0.00239 0.00129 2.04414 A8 2.09757 0.00162 0.00000 0.00245 0.00294 2.10051 A9 2.14258 -0.00154 0.00000 -0.00453 -0.00405 2.13854 A10 2.03942 0.00091 0.00000 0.00669 0.00565 2.04506 A11 2.14906 -0.00322 0.00000 -0.01323 -0.01274 2.13632 A12 2.09469 0.00231 0.00000 0.00660 0.00709 2.10178 A13 2.13295 -0.00062 0.00000 -0.00070 -0.00129 2.13165 A14 2.02994 0.00030 0.00000 0.00020 0.00050 2.03044 A15 2.12028 0.00032 0.00000 0.00052 0.00081 2.12109 A16 2.10530 -0.00004 0.00000 0.00097 0.00072 2.10602 A17 2.04765 -0.00001 0.00000 -0.00043 -0.00031 2.04734 A18 2.13024 0.00005 0.00000 -0.00053 -0.00041 2.12983 A19 2.85490 -0.00030 0.00000 0.04533 0.04533 2.90023 A20 2.42591 0.00021 0.00000 -0.00018 -0.00018 2.42573 A21 2.14813 -0.00115 0.00000 -0.00085 -0.00078 2.14735 A22 2.15428 0.00082 0.00000 0.00870 0.00815 2.16243 A23 2.15701 -0.00113 0.00000 -0.00376 -0.00439 2.15261 A24 1.97178 0.00034 0.00000 0.00109 -0.00065 1.97112 A25 0.12855 -0.00003 0.00000 -0.06309 -0.06317 0.06538 A26 1.97190 0.00031 0.00000 -0.00494 -0.00375 1.96815 A27 2.15306 -0.00040 0.00000 -0.00329 -0.00330 2.14976 A28 2.15657 0.00031 0.00000 0.00031 0.00030 2.15688 A29 1.97353 0.00009 0.00000 0.00302 0.00301 1.97655 D1 -0.00996 -0.00003 0.00000 0.00658 0.00661 -0.00335 D2 3.13857 -0.00008 0.00000 0.00297 0.00303 -3.14159 D3 3.13434 0.00002 0.00000 0.00403 0.00402 3.13836 D4 -0.00032 -0.00002 0.00000 0.00042 0.00044 0.00012 D5 -0.05130 0.00012 0.00000 0.03372 0.03370 -0.01760 D6 3.09086 0.00015 0.00000 0.03319 0.03316 3.12402 D7 3.08772 0.00007 0.00000 0.03615 0.03617 3.12388 D8 -0.05331 0.00010 0.00000 0.03562 0.03563 -0.01768 D9 0.11294 -0.00013 0.00000 -0.07234 -0.07225 0.04069 D10 -3.00883 -0.00029 0.00000 -0.08952 -0.08948 -3.09831 D11 -3.03524 -0.00008 0.00000 -0.06891 -0.06885 -3.10409 D12 0.12617 -0.00025 0.00000 -0.08610 -0.08608 0.04009 D13 -0.15294 0.00012 0.00000 0.09638 0.09645 -0.05649 D14 2.99414 -0.00007 0.00000 0.08353 0.08361 3.07775 D15 2.96828 0.00032 0.00000 0.11414 0.11417 3.08245 D16 -0.16783 0.00014 0.00000 0.10128 0.10134 -0.06649 D17 3.13322 0.00016 0.00000 0.00467 0.00466 3.13788 D18 -0.00140 -0.00024 0.00000 -0.00359 -0.00360 -0.00500 D19 0.01262 -0.00004 0.00000 -0.01362 -0.01360 -0.00098 D20 -3.12200 -0.00043 0.00000 -0.02188 -0.02186 3.13932 D21 0.10115 -0.00008 0.00000 -0.06211 -0.06216 0.03900 D22 -3.04651 -0.00008 0.00000 -0.05834 -0.05841 -3.10493 D23 -3.04574 0.00008 0.00000 -0.04974 -0.04966 -3.09540 D24 0.08977 0.00008 0.00000 -0.04598 -0.04591 0.04386 D25 0.13541 0.00013 0.00000 -0.05038 -0.05037 0.08503 D26 3.12302 0.00024 0.00000 0.02564 0.02571 -3.13446 D27 -0.01814 0.00028 0.00000 0.02538 0.02530 0.00716 D28 -3.00053 -0.00006 0.00000 -0.06362 -0.06361 -3.06414 D29 -0.01292 0.00006 0.00000 0.01240 0.01248 -0.00044 D30 3.12911 0.00010 0.00000 0.01214 0.01206 3.14117 D31 0.00199 -0.00001 0.00000 -0.00353 -0.00356 -0.00157 D32 -3.14020 -0.00004 0.00000 -0.00297 -0.00299 3.13999 D33 -3.13322 -0.00001 0.00000 -0.00748 -0.00749 -3.14071 D34 0.00778 -0.00004 0.00000 -0.00693 -0.00692 0.00085 D35 -1.96693 -0.00010 0.00000 -0.10129 -0.10129 -2.06823 D36 2.55598 0.00005 0.00000 -0.12413 -0.12430 2.43167 D37 -0.44614 -0.00011 0.00000 -0.19363 -0.19359 -0.63972 D38 -2.04519 0.00009 0.00000 -0.13371 -0.13359 -2.17878 Item Value Threshold Converged? Maximum Force 0.003836 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.389866 0.001800 NO RMS Displacement 0.096649 0.001200 NO Predicted change in Energy=-1.553770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.116079 1.594062 1.004065 2 6 0 -1.835599 1.185633 1.092588 3 6 0 -0.703921 2.091266 0.828744 4 6 0 -1.028831 3.506735 0.507774 5 6 0 -2.454497 3.864032 0.409308 6 6 0 -3.434875 2.970190 0.642174 7 1 0 -3.950507 0.922489 1.196550 8 1 0 -1.581927 0.160647 1.361871 9 1 0 -2.676671 4.895939 0.138820 10 1 0 -4.487581 3.236378 0.570370 11 8 0 3.164103 3.737660 0.299622 12 16 0 4.543019 3.660675 0.033531 13 8 0 5.493842 2.706473 -0.360320 14 6 0 -0.079549 4.438437 0.320146 15 1 0 -0.287596 5.471402 0.093046 16 1 0 0.984843 4.227525 0.381965 17 6 0 0.558094 1.633236 0.879011 18 1 0 1.424819 2.258528 0.689498 19 1 0 0.812942 0.611850 1.111772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346952 0.000000 3 C 2.469100 1.473254 0.000000 4 C 2.874235 2.525945 1.487327 0.000000 5 C 2.438071 2.832618 2.526488 1.473051 0.000000 6 C 1.458191 2.438278 2.874965 2.468804 1.346968 7 H 1.088269 2.133750 3.470106 3.960925 3.392708 8 H 2.129866 1.089706 2.186872 3.497386 3.922221 9 H 3.441528 3.922173 3.497703 2.186639 1.089659 10 H 2.183188 3.392827 3.961580 3.469864 2.133851 11 O 6.673226 5.669097 4.237004 4.204444 5.621091 12 S 7.992159 6.923453 5.534058 5.594115 7.010549 13 O 8.788045 7.625260 6.340711 6.628670 8.068975 14 C 4.216483 3.776389 2.481477 1.343283 2.445050 15 H 4.885083 4.665106 3.484236 2.140407 2.716453 16 H 4.913217 4.208680 2.759555 2.142487 3.458603 17 C 3.676510 2.444531 1.343503 2.483173 3.777933 18 H 4.600024 3.455996 2.139837 2.758885 4.207760 19 H 4.051364 2.710049 2.137674 3.483864 4.663293 6 7 8 9 10 6 C 0.000000 7 H 2.183182 0.000000 8 H 3.441644 2.493572 0.000000 9 H 2.129964 4.304620 5.011717 0.000000 10 H 1.088210 2.456549 4.304581 2.493946 0.000000 11 O 6.652283 7.703723 6.037235 5.956686 7.672865 12 S 8.030816 8.999459 7.178416 7.325360 9.056487 13 O 8.988688 9.736640 7.714511 8.473499 10.038714 14 C 3.676638 5.302291 4.652078 2.643337 4.575839 15 H 4.057458 5.943672 5.611536 2.457831 4.781531 16 H 4.602446 5.995373 4.907956 3.729958 5.564647 17 C 4.217504 4.575311 2.642228 4.653689 5.303222 18 H 4.911754 5.562035 3.727428 4.907281 5.993901 19 H 4.881213 4.774320 2.449803 5.610477 5.939428 11 12 13 14 15 11 O 0.000000 12 S 1.406464 0.000000 13 O 2.631834 1.403454 0.000000 14 C 3.318552 4.696296 5.875833 0.000000 15 H 3.868173 5.159178 6.424593 1.077902 0.000000 16 H 2.235156 3.619854 4.816186 1.086847 1.802722 17 C 3.399349 4.550272 5.200902 2.930541 4.008048 18 H 2.316235 3.481305 4.226076 2.674238 3.689265 19 H 3.994776 4.936741 5.335290 4.008239 5.085689 16 17 18 19 16 H 0.000000 17 C 2.675725 0.000000 18 H 2.040859 1.085411 0.000000 19 H 3.692598 1.078126 1.806726 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 -3.966718 -0.893164 -0.056321 2 6 0 -2.762484 -1.485077 0.060898 3 6 0 -1.507974 -0.712855 0.079776 4 6 0 -1.622768 0.768696 0.016769 5 6 0 -2.975242 1.332888 -0.132833 6 6 0 -4.075621 0.556774 -0.166505 7 1 0 -4.891942 -1.465888 -0.073000 8 1 0 -2.665338 -2.567250 0.144117 9 1 0 -3.040353 2.417632 -0.213130 10 1 0 -5.074100 0.975503 -0.275623 11 8 0 2.564359 0.448086 0.222994 12 16 0 3.945132 0.230162 0.067701 13 8 0 4.812671 -0.758291 -0.422220 14 6 0 -0.553582 1.577664 0.099373 15 1 0 -0.609485 2.653497 0.062882 16 1 0 0.464173 1.212931 0.210636 17 6 0 -0.323625 -1.343432 0.148267 18 1 0 0.627574 -0.820784 0.161542 19 1 0 -0.220800 -2.415553 0.196630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8742105 0.2982663 0.2717157 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 307.0652201807 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.010438 -0.000414 -0.003006 Ang= 1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.154191355612E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9995 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 0.000051578 0.000003973 0.000030307 2 6 -0.000055470 -0.000042343 -0.000055464 3 6 0.000153980 -0.000086772 -0.000055854 4 6 0.000530672 0.000308147 0.000181801 5 6 -0.000040009 -0.000012699 -0.000007592 6 6 0.000032955 0.000025815 -0.000037853 7 1 0.000000881 -0.000001404 -0.000007258 8 1 -0.000003469 -0.000006544 -0.000031926 9 1 0.000003357 0.000001872 0.000020870 10 1 0.000003822 0.000005931 0.000025482 11 8 0.000104385 -0.000619090 -0.000019522 12 16 -0.000082018 0.000381245 -0.000035685 13 8 -0.000106574 -0.000021071 0.000071496 14 6 0.000095321 0.000131666 -0.000137115 15 1 -0.000467878 -0.000095193 -0.000106571 16 1 -0.000006410 -0.000060574 0.000114773 17 6 -0.000218691 0.000068005 0.000094016 18 1 -0.000021623 0.000023571 0.000011114 19 1 0.000025193 -0.000004532 -0.000055018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619090 RMS 0.000156450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507891 RMS 0.000114609 Search for a saddle point. Step number 39 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 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00033 0.00030 0.00190 0.00469 0.00843 Eigenvalues --- 0.01037 0.01586 0.01940 0.02002 0.02285 Eigenvalues --- 0.02314 0.02486 0.02860 0.03017 0.03370 Eigenvalues --- 0.04189 0.04496 0.06718 0.07961 0.09450 Eigenvalues --- 0.10334 0.10627 0.10942 0.11147 0.11192 Eigenvalues --- 0.11584 0.14207 0.14855 0.14980 0.16644 Eigenvalues --- 0.17072 0.22461 0.26049 0.26268 0.26476 Eigenvalues --- 0.26655 0.27479 0.27624 0.27851 0.28067 Eigenvalues --- 0.37318 0.40070 0.40529 0.43712 0.45934 Eigenvalues --- 0.51221 0.63960 0.65967 0.69685 0.73582 Eigenvalues --- 2.23425 Eigenvectors required to have negative eigenvalues: D35 D37 D38 D36 R14 1 0.48018 0.42027 0.40807 0.34423 0.22884 A19 D16 D15 D14 D13 1 -0.19761 -0.17587 -0.15913 -0.15646 -0.13972 RFO step: Lambda0=2.485901582D-08 Lambda=-2.29101711D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05968327 RMS(Int)= 0.00343045 Iteration 2 RMS(Cart)= 0.00318875 RMS(Int)= 0.00004753 Iteration 3 RMS(Cart)= 0.00001606 RMS(Int)= 0.00004656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54537 -0.00005 0.00000 -0.00018 -0.00017 2.54520 R2 2.75558 0.00001 0.00000 0.00001 0.00003 2.75561 R3 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R4 2.78405 0.00002 0.00000 0.00016 0.00016 2.78420 R5 2.05925 0.00000 0.00000 0.00004 0.00004 2.05929 R6 2.81064 0.00000 0.00000 0.00032 0.00030 2.81095 R7 2.53885 -0.00023 0.00000 -0.00077 -0.00077 2.53808 R8 2.78366 0.00000 0.00000 0.00038 0.00038 2.78404 R9 2.53844 -0.00051 0.00000 -0.00042 -0.00042 2.53802 R10 2.54540 -0.00004 0.00000 -0.00016 -0.00015 2.54525 R11 2.05916 0.00000 0.00000 0.00004 0.00004 2.05919 R12 2.05642 0.00000 0.00000 0.00003 0.00003 2.05645 R13 2.65783 -0.00021 0.00000 -0.00085 -0.00085 2.65698 R14 6.27115 -0.00003 0.00000 -0.00744 -0.00744 6.26371 R15 2.65214 -0.00008 0.00000 -0.00053 -0.00053 2.65161 R16 2.03694 0.00002 0.00000 0.00021 0.00021 2.03715 R17 2.05384 0.00001 0.00000 -0.00029 -0.00029 2.05355 R18 2.05113 -0.00001 0.00000 0.00039 0.00039 2.05152 R19 2.03736 0.00000 0.00000 -0.00003 -0.00003 2.03733 A1 2.10634 0.00001 0.00000 -0.00005 -0.00007 2.10627 A2 2.12959 -0.00001 0.00000 0.00004 0.00005 2.12964 A3 2.04726 0.00000 0.00000 0.00002 0.00002 2.04728 A4 2.13184 -0.00003 0.00000 0.00032 0.00028 2.13213 A5 2.12088 0.00001 0.00000 -0.00012 -0.00010 2.12077 A6 2.03046 0.00002 0.00000 -0.00019 -0.00017 2.03028 A7 2.04414 0.00003 0.00000 0.00041 0.00035 2.04449 A8 2.10051 0.00004 0.00000 -0.00033 -0.00030 2.10021 A9 2.13854 -0.00007 0.00000 -0.00008 -0.00005 2.13849 A10 2.04506 -0.00003 0.00000 -0.00013 -0.00018 2.04488 A11 2.13632 0.00009 0.00000 0.00153 0.00156 2.13788 A12 2.10178 -0.00006 0.00000 -0.00139 -0.00137 2.10041 A13 2.13165 0.00000 0.00000 0.00043 0.00039 2.13205 A14 2.03044 0.00000 0.00000 -0.00016 -0.00014 2.03029 A15 2.12109 0.00000 0.00000 -0.00027 -0.00025 2.12084 A16 2.10602 0.00001 0.00000 0.00009 0.00007 2.10609 A17 2.04734 -0.00001 0.00000 -0.00005 -0.00005 2.04729 A18 2.12983 -0.00001 0.00000 -0.00003 -0.00003 2.12980 A19 2.90023 -0.00041 0.00000 -0.05753 -0.05753 2.84270 A20 2.42573 -0.00023 0.00000 0.00126 0.00126 2.42699 A21 2.14735 -0.00021 0.00000 -0.00462 -0.00485 2.14250 A22 2.16243 -0.00018 0.00000 -0.00317 -0.00319 2.15923 A23 2.15261 -0.00020 0.00000 -0.00140 -0.00119 2.15142 A24 1.97112 0.00039 0.00000 0.00692 0.00708 1.97821 A25 0.06538 0.00006 0.00000 0.01346 0.01350 0.07889 A26 1.96815 0.00039 0.00000 0.00457 0.00438 1.97253 A27 2.14976 -0.00006 0.00000 -0.00020 -0.00020 2.14956 A28 2.15688 0.00006 0.00000 0.00047 0.00047 2.15735 A29 1.97655 0.00000 0.00000 -0.00027 -0.00027 1.97628 D1 -0.00335 0.00002 0.00000 0.00191 0.00190 -0.00144 D2 -3.14159 0.00001 0.00000 0.00056 0.00056 -3.14102 D3 3.13836 0.00001 0.00000 0.00154 0.00154 3.13991 D4 0.00012 0.00000 0.00000 0.00020 0.00020 0.00032 D5 -0.01760 0.00001 0.00000 0.00704 0.00705 -0.01055 D6 3.12402 0.00001 0.00000 0.00671 0.00671 3.13073 D7 3.12388 0.00002 0.00000 0.00739 0.00739 3.13127 D8 -0.01768 0.00001 0.00000 0.00705 0.00705 -0.01063 D9 0.04069 -0.00004 0.00000 -0.01693 -0.01693 0.02376 D10 -3.09831 -0.00002 0.00000 -0.01912 -0.01912 -3.11743 D11 -3.10409 -0.00003 0.00000 -0.01565 -0.01565 -3.11974 D12 0.04009 -0.00001 0.00000 -0.01784 -0.01784 0.02225 D13 -0.05649 0.00003 0.00000 0.02281 0.02281 -0.03368 D14 3.07775 0.00010 0.00000 0.02507 0.02507 3.10282 D15 3.08245 0.00001 0.00000 0.02505 0.02505 3.10750 D16 -0.06649 0.00008 0.00000 0.02731 0.02731 -0.03918 D17 3.13788 0.00000 0.00000 0.00029 0.00029 3.13816 D18 -0.00500 0.00003 0.00000 0.00231 0.00231 -0.00270 D19 -0.00098 0.00002 0.00000 -0.00202 -0.00202 -0.00301 D20 3.13932 0.00006 0.00000 0.00000 0.00000 3.13932 D21 0.03900 0.00000 0.00000 -0.01527 -0.01527 0.02373 D22 -3.10493 0.00000 0.00000 -0.01414 -0.01414 -3.11907 D23 -3.09540 -0.00007 0.00000 -0.01749 -0.01749 -3.11289 D24 0.04386 -0.00007 0.00000 -0.01636 -0.01636 0.02750 D25 0.08503 -0.00004 0.00000 0.01565 0.01561 0.10064 D26 -3.13446 -0.00012 0.00000 0.00116 0.00117 -3.13328 D27 0.00716 -0.00010 0.00000 -0.00003 0.00001 0.00717 D28 -3.06414 0.00003 0.00000 0.01798 0.01794 -3.04620 D29 -0.00044 -0.00005 0.00000 0.00350 0.00350 0.00306 D30 3.14117 -0.00004 0.00000 0.00231 0.00234 -3.13968 D31 -0.00157 -0.00002 0.00000 0.00016 0.00017 -0.00140 D32 3.13999 -0.00002 0.00000 0.00051 0.00052 3.14051 D33 -3.14071 -0.00002 0.00000 -0.00102 -0.00102 3.14145 D34 0.00085 -0.00001 0.00000 -0.00067 -0.00067 0.00018 D35 -2.06823 -0.00010 0.00000 0.17685 0.17685 -1.89138 D36 2.43167 -0.00004 0.00000 -0.08198 -0.08198 2.34969 D37 -0.63972 0.00005 0.00000 -0.06858 -0.06854 -0.70827 D38 -2.17878 0.00003 0.00000 -0.04511 -0.04514 -2.22392 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.352361 0.001800 NO RMS Displacement 0.060254 0.001200 NO Predicted change in Energy=-1.185166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.118212 1.589793 0.963771 2 6 0 -1.840058 1.182076 1.082605 3 6 0 -0.702736 2.092044 0.860838 4 6 0 -1.020392 3.506112 0.525985 5 6 0 -2.444011 3.864455 0.402045 6 6 0 -3.429109 2.969157 0.607312 7 1 0 -3.956544 0.915246 1.126610 8 1 0 -1.592298 0.154552 1.347780 9 1 0 -2.660610 4.898478 0.135060 10 1 0 -4.480065 3.236392 0.516162 11 8 0 3.166298 3.712772 0.334318 12 16 0 4.529014 3.654727 -0.007018 13 8 0 5.448525 2.742560 -0.546781 14 6 0 -0.068401 4.436134 0.345455 15 1 0 -0.276312 5.467307 0.109731 16 1 0 0.994532 4.224125 0.423698 17 6 0 0.557770 1.639521 0.962090 18 1 0 1.428804 2.268224 0.805246 19 1 0 0.807835 0.619482 1.205629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346860 0.000000 3 C 2.469287 1.473337 0.000000 4 C 2.874855 2.526425 1.487488 0.000000 5 C 2.438068 2.832504 2.526652 1.473249 0.000000 6 C 1.458206 2.438164 2.875188 2.469180 1.346889 7 H 1.088269 2.133693 3.470267 3.961607 3.392725 8 H 2.129740 1.089729 2.186849 3.497911 3.922144 9 H 3.441448 3.922091 3.498013 2.186738 1.089679 10 H 2.183182 3.392744 3.961887 3.470185 2.133776 11 O 6.663207 5.659325 4.227696 4.196167 5.612769 12 S 7.980379 6.918552 5.528685 5.576924 6.988161 13 O 8.774943 7.629774 6.343704 6.601570 8.028141 14 C 4.217265 3.777705 2.482491 1.343063 2.444083 15 H 4.882715 4.664225 3.484021 2.138506 2.711735 16 H 4.913863 4.209884 2.759996 2.141476 3.457371 17 C 3.676319 2.444045 1.343095 2.482931 3.778184 18 H 4.600082 3.455735 2.139531 2.758426 4.208233 19 H 4.051400 2.709794 2.137555 3.483814 4.663700 6 7 8 9 10 6 C 0.000000 7 H 2.183211 0.000000 8 H 3.441536 2.493437 0.000000 9 H 2.129763 4.304505 5.011668 0.000000 10 H 1.088224 2.456510 4.304477 2.493629 0.000000 11 O 6.642807 7.693423 6.027626 5.949661 7.663347 12 S 8.011187 8.988579 7.180332 7.297794 9.033948 13 O 8.955203 9.725977 7.736947 8.418489 9.997531 14 C 3.676268 5.303255 4.653909 2.641510 4.575074 15 H 4.053205 5.941331 5.611591 2.451344 4.776370 16 H 4.601875 5.996325 4.909892 3.728019 5.563756 17 C 4.217701 4.575005 2.641341 4.654326 5.303643 18 H 4.912209 5.561996 3.726797 4.908227 5.994635 19 H 4.881664 4.774204 2.448879 5.611242 5.940157 11 12 13 14 15 11 O 0.000000 12 S 1.406013 0.000000 13 O 2.631768 1.403172 0.000000 14 C 3.314613 4.676651 5.839585 0.000000 15 H 3.870452 5.137142 6.374089 1.078012 0.000000 16 H 2.232944 3.605869 4.793216 1.086691 1.805304 17 C 3.390706 4.557522 5.235731 2.931446 4.009259 18 H 2.308111 3.491914 4.267450 2.674484 3.691245 19 H 3.986223 4.952817 5.395777 4.009304 5.087020 16 17 18 19 16 H 0.000000 17 C 2.675968 0.000000 18 H 2.039538 1.085619 0.000000 19 H 3.693199 1.078111 1.806726 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 -3.965000 -0.877889 -0.111263 2 6 0 -2.769804 -1.478635 0.045721 3 6 0 -1.511556 -0.715338 0.115825 4 6 0 -1.611639 0.766671 0.036735 5 6 0 -2.955562 1.341076 -0.148714 6 6 0 -4.060062 0.573324 -0.217616 7 1 0 -4.892855 -1.444106 -0.164297 8 1 0 -2.683020 -2.561923 0.126125 9 1 0 -3.010635 2.426568 -0.226656 10 1 0 -5.051897 0.999925 -0.353653 11 8 0 2.561412 0.404950 0.286981 12 16 0 3.937929 0.216067 0.071581 13 8 0 4.797388 -0.704400 -0.547260 14 6 0 -0.538492 1.568430 0.133462 15 1 0 -0.589111 2.644219 0.086292 16 1 0 0.473436 1.196195 0.268887 17 6 0 -0.337103 -1.353956 0.245175 18 1 0 0.616655 -0.838098 0.298151 19 1 0 -0.244533 -2.426352 0.306153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8482810 0.2989696 0.2731601 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 307.1599923444 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003748 0.000021 0.000932 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.154313406371E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9995 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 -0.000025156 0.000050839 -0.000001643 2 6 0.000034271 -0.000030380 -0.000023796 3 6 -0.000298474 0.000172038 -0.000058693 4 6 0.000019843 -0.000087671 0.000168365 5 6 0.000005036 -0.000012386 0.000023461 6 6 -0.000008905 -0.000039159 -0.000018095 7 1 -0.000001040 0.000001217 -0.000005505 8 1 -0.000001102 -0.000001545 -0.000016303 9 1 -0.000001708 0.000002663 0.000024776 10 1 0.000002898 0.000001106 0.000014708 11 8 -0.000251650 -0.000535682 0.000105862 12 16 0.000147760 0.000448886 -0.000075388 13 8 0.000052724 -0.000150124 0.000009831 14 6 0.000107559 0.000183345 -0.000029558 15 1 -0.000129474 -0.000062611 -0.000150270 16 1 0.000045997 0.000122209 0.000043076 17 6 0.000287751 -0.000056642 -0.000013634 18 1 -0.000003651 0.000003049 0.000028095 19 1 0.000017320 -0.000009151 -0.000025288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535682 RMS 0.000131151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341790 RMS 0.000082217 Search for a saddle point. Step number 40 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 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00015 0.00036 0.00238 0.00483 0.00843 Eigenvalues --- 0.01030 0.01624 0.01931 0.02010 0.02285 Eigenvalues --- 0.02314 0.02497 0.02862 0.03017 0.03389 Eigenvalues --- 0.04190 0.04497 0.06743 0.07933 0.09433 Eigenvalues --- 0.10334 0.10628 0.10942 0.11147 0.11193 Eigenvalues --- 0.11588 0.14221 0.14855 0.14981 0.16648 Eigenvalues --- 0.17074 0.22467 0.26053 0.26268 0.26476 Eigenvalues --- 0.26655 0.27481 0.27624 0.27852 0.28067 Eigenvalues --- 0.37319 0.40071 0.40530 0.43714 0.45934 Eigenvalues --- 0.51221 0.63962 0.65969 0.69686 0.73584 Eigenvalues --- 2.23080 Eigenvectors required to have negative eigenvalues: D35 A19 D38 D37 D25 1 -0.85350 0.31117 -0.17423 -0.17113 -0.11943 A25 D28 R14 D16 D15 1 -0.11632 -0.11317 -0.10983 0.09279 0.08674 RFO step: Lambda0=1.564496194D-04 Lambda=-3.48948412D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.125 New curvilinear step failed, DQL= 3.03D+00 SP=-1.91D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01385307 RMS(Int)= 0.07586543 New curvilinear step failed, DQL= 3.18D+00 SP=-1.84D-01. ITry= 2 IFail=1 DXMaxC= 8.43D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02653424 RMS(Int)= 0.06370396 Iteration 2 RMS(Cart)= 0.03082638 RMS(Int)= 0.05536855 Iteration 3 RMS(Cart)= 0.04380680 RMS(Int)= 0.04310985 Iteration 4 RMS(Cart)= 0.06057776 RMS(Int)= 0.02212444 Iteration 5 RMS(Cart)= 0.03014527 RMS(Int)= 0.00229554 Iteration 6 RMS(Cart)= 0.00292746 RMS(Int)= 0.00039205 Iteration 7 RMS(Cart)= 0.00002089 RMS(Int)= 0.00039181 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039181 ITry= 3 IFail=0 DXMaxC= 1.29D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54520 0.00003 0.00000 -0.00103 -0.00078 2.54442 R2 2.75561 -0.00002 0.00000 0.00056 0.00052 2.75613 R3 2.05653 0.00000 0.00000 -0.00006 -0.00005 2.05648 R4 2.78420 -0.00001 0.00000 0.00170 0.00133 2.78554 R5 2.05929 0.00000 0.00000 0.00008 0.00006 2.05935 R6 2.81095 -0.00012 0.00000 0.00127 0.00094 2.81189 R7 2.53808 0.00030 0.00000 -0.00561 -0.00448 2.53360 R8 2.78404 -0.00001 0.00000 0.00275 0.00216 2.78620 R9 2.53802 0.00000 0.00000 -0.00130 -0.00104 2.53698 R10 2.54525 0.00001 0.00000 -0.00087 -0.00066 2.54459 R11 2.05919 0.00000 0.00000 0.00028 0.00022 2.05942 R12 2.05645 0.00000 0.00000 -0.00007 -0.00005 2.05639 R13 2.65698 0.00020 0.00000 -0.00493 -0.00394 2.65304 R14 6.26371 0.00000 0.00000 -0.08920 -0.07136 6.19235 R15 2.65161 0.00013 0.00000 -0.00333 -0.00267 2.64895 R16 2.03715 0.00000 0.00000 0.00065 0.00052 2.03766 R17 2.05355 0.00002 0.00000 -0.00069 -0.00055 2.05300 R18 2.05152 -0.00001 0.00000 -0.00159 -0.00127 2.05025 R19 2.03733 0.00001 0.00000 0.00038 0.00030 2.03764 A1 2.10627 0.00000 0.00000 -0.00048 -0.00044 2.10583 A2 2.12964 0.00000 0.00000 0.00043 0.00037 2.13001 A3 2.04728 0.00000 0.00000 0.00005 0.00007 2.04735 A4 2.13213 -0.00003 0.00000 0.00121 0.00081 2.13294 A5 2.12077 0.00001 0.00000 -0.00020 -0.00008 2.12069 A6 2.03028 0.00001 0.00000 -0.00101 -0.00073 2.02955 A7 2.04449 0.00002 0.00000 0.00109 0.00058 2.04507 A8 2.10021 0.00007 0.00000 -0.00299 -0.00226 2.09795 A9 2.13849 -0.00009 0.00000 0.00191 0.00166 2.14015 A10 2.04488 0.00003 0.00000 -0.00235 -0.00217 2.04271 A11 2.13788 -0.00017 0.00000 0.01197 0.00972 2.14759 A12 2.10041 0.00014 0.00000 -0.00960 -0.00753 2.09288 A13 2.13205 -0.00002 0.00000 0.00255 0.00186 2.13391 A14 2.03029 0.00001 0.00000 -0.00115 -0.00084 2.02946 A15 2.12084 0.00001 0.00000 -0.00139 -0.00103 2.11981 A16 2.10609 -0.00001 0.00000 -0.00029 -0.00030 2.10579 A17 2.04729 0.00000 0.00000 0.00007 0.00009 2.04738 A18 2.12980 0.00001 0.00000 0.00022 0.00021 2.13001 A19 2.84270 -0.00034 0.00000 0.25559 0.20447 3.04717 A20 2.42699 -0.00017 0.00000 0.00407 0.00326 2.43025 A21 2.14250 -0.00020 0.00000 0.02982 0.02130 2.16379 A22 2.15923 0.00003 0.00000 -0.00885 -0.00781 2.15142 A23 2.15142 -0.00019 0.00000 0.01342 0.01256 2.16398 A24 1.97821 0.00016 0.00000 -0.01325 -0.01024 1.96796 A25 0.07889 0.00003 0.00000 -0.09539 -0.07556 0.00332 A26 1.97253 0.00015 0.00000 -0.00457 -0.00475 1.96778 A27 2.14956 -0.00001 0.00000 -0.00076 -0.00061 2.14895 A28 2.15735 0.00002 0.00000 0.00061 0.00048 2.15783 A29 1.97628 -0.00001 0.00000 0.00014 0.00011 1.97639 D1 -0.00144 0.00001 0.00000 0.00180 0.00142 -0.00002 D2 -3.14102 0.00001 0.00000 -0.00220 -0.00179 3.14037 D3 3.13991 0.00001 0.00000 0.00284 0.00227 -3.14100 D4 0.00032 0.00001 0.00000 -0.00116 -0.00094 -0.00061 D5 -0.01055 0.00001 0.00000 0.01697 0.01359 0.00303 D6 3.13073 0.00000 0.00000 0.01634 0.01309 -3.13936 D7 3.13127 0.00001 0.00000 0.01597 0.01277 -3.13914 D8 -0.01063 0.00001 0.00000 0.01534 0.01228 0.00165 D9 0.02376 -0.00002 0.00000 -0.04220 -0.03379 -0.01003 D10 -3.11743 0.00001 0.00000 -0.05061 -0.04050 3.12525 D11 -3.11974 -0.00002 0.00000 -0.03839 -0.03074 3.13270 D12 0.02225 0.00001 0.00000 -0.04680 -0.03745 -0.01520 D13 -0.03368 0.00001 0.00000 0.06290 0.05029 0.01661 D14 3.10282 0.00006 0.00000 0.06777 0.05422 -3.12615 D15 3.10750 -0.00002 0.00000 0.07151 0.05718 -3.11851 D16 -0.03918 0.00003 0.00000 0.07638 0.06110 0.02192 D17 3.13816 0.00001 0.00000 -0.00003 -0.00002 3.13814 D18 -0.00270 0.00001 0.00000 0.00523 0.00418 0.00149 D19 -0.00301 0.00004 0.00000 -0.00890 -0.00711 -0.01012 D20 3.13932 0.00004 0.00000 -0.00364 -0.00291 3.13641 D21 0.02373 0.00000 0.00000 -0.04785 -0.03828 -0.01455 D22 -3.11907 0.00000 0.00000 -0.04284 -0.03427 3.12985 D23 -3.11289 -0.00005 0.00000 -0.05267 -0.04213 3.12817 D24 0.02750 -0.00005 0.00000 -0.04767 -0.03812 -0.01061 D25 0.10064 -0.00007 0.00000 -0.09812 -0.07882 0.02182 D26 -3.13328 -0.00015 0.00000 0.01076 0.00854 -3.12475 D27 0.00717 -0.00009 0.00000 0.01286 0.01066 0.01782 D28 -3.04620 -0.00002 0.00000 -0.09308 -0.07477 -3.12097 D29 0.00306 -0.00010 0.00000 0.01580 0.01259 0.01565 D30 -3.13968 -0.00004 0.00000 0.01791 0.01471 -3.12497 D31 -0.00140 -0.00001 0.00000 0.00757 0.00608 0.00468 D32 3.14051 -0.00001 0.00000 0.00824 0.00660 -3.13607 D33 3.14145 -0.00001 0.00000 0.00231 0.00186 -3.13987 D34 0.00018 0.00000 0.00000 0.00297 0.00238 0.00257 D35 -1.89138 -0.00012 0.00000 -0.70089 -0.56071 -2.45209 D36 2.34969 -0.00004 0.00000 -0.04223 -0.03364 2.31605 D37 -0.70827 0.00003 0.00000 -0.14078 -0.11276 -0.82103 D38 -2.22392 0.00005 0.00000 -0.14298 -0.11439 -2.33832 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 1.291552 0.001800 NO RMS Displacement 0.183228 0.001200 NO Predicted change in Energy= 4.988671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.099340 1.587267 1.013991 2 6 0 -1.818593 1.172524 1.038446 3 6 0 -0.691254 2.088340 0.787069 4 6 0 -1.022550 3.507729 0.487596 5 6 0 -2.449752 3.877760 0.490022 6 6 0 -3.424404 2.981075 0.733276 7 1 0 -3.929540 0.908850 1.200517 8 1 0 -1.559907 0.134812 1.247773 9 1 0 -2.677663 4.922636 0.280389 10 1 0 -4.476992 3.257139 0.729188 11 8 0 3.126613 3.823989 0.111414 12 16 0 4.507430 3.628879 -0.050704 13 8 0 5.467085 2.624445 0.136679 14 6 0 -0.090390 4.437171 0.223857 15 1 0 -0.325489 5.469822 0.021224 16 1 0 0.976463 4.234815 0.190051 17 6 0 0.569798 1.636128 0.839874 18 1 0 1.433932 2.267034 0.660048 19 1 0 0.828583 0.612741 1.059826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346448 0.000000 3 C 2.470111 1.474043 0.000000 4 C 2.877207 2.527905 1.487987 0.000000 5 C 2.437799 2.831507 2.526376 1.474393 0.000000 6 C 1.458481 2.437747 2.875757 2.471159 1.346538 7 H 1.088243 2.133515 3.471114 3.963965 3.392491 8 H 2.129350 1.089763 2.187026 3.499028 3.921182 9 H 3.441027 3.921223 3.497967 2.187303 1.089796 10 H 2.183463 3.392395 3.962481 3.471935 2.133559 11 O 6.676829 5.687241 4.247951 4.178168 5.589461 12 S 7.947623 6.873027 5.486478 5.557439 6.982601 13 O 8.673468 7.483472 6.215750 6.558864 8.023213 14 C 4.219010 3.782613 2.489026 1.342514 2.439339 15 H 4.873814 4.661638 3.486362 2.133824 2.695724 16 H 4.929559 4.231989 2.782995 2.147845 3.457806 17 C 3.673592 2.441059 1.340722 2.482451 3.776903 18 H 4.597598 3.452543 2.136464 2.757420 4.207891 19 H 4.047269 2.705801 2.135812 3.483547 4.661814 6 7 8 9 10 6 C 0.000000 7 H 2.183481 0.000000 8 H 3.441260 2.493296 0.000000 9 H 2.128941 4.303987 5.010835 0.000000 10 H 1.088196 2.456892 4.304328 2.492566 0.000000 11 O 6.634232 7.711904 6.071640 5.909754 7.649691 12 S 7.996767 8.952462 7.120895 7.308145 9.025867 13 O 8.918614 9.611013 7.537335 8.463997 9.981785 14 C 3.673605 5.304902 4.660277 2.633031 4.570570 15 H 4.037840 5.931473 5.611643 2.428847 4.757326 16 H 4.608100 6.012648 4.935785 3.719394 5.566569 17 C 4.215910 4.571984 2.637419 4.654048 5.301888 18 H 4.911073 5.559100 3.722212 4.909335 5.993672 19 H 4.878887 4.769403 2.443078 5.610390 5.937280 11 12 13 14 15 11 O 0.000000 12 S 1.403926 0.000000 13 O 2.630086 1.401762 0.000000 14 C 3.276849 4.676395 5.846289 0.000000 15 H 3.825429 5.172171 6.454719 1.078285 0.000000 16 H 2.190458 3.590662 4.770935 1.086400 1.802449 17 C 3.443064 4.502126 5.045262 2.942986 4.021062 18 H 2.364377 3.436013 4.082644 2.687623 3.709651 19 H 4.061100 4.885108 5.139538 4.021147 5.099197 16 17 18 19 16 H 0.000000 17 C 2.709395 0.000000 18 H 2.074207 1.084945 0.000000 19 H 3.727974 1.078271 1.806364 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 -3.938961 -0.919807 -0.046361 2 6 0 -2.724550 -1.500387 -0.013878 3 6 0 -1.478588 -0.713885 0.028523 4 6 0 -1.609977 0.768271 0.021045 5 6 0 -2.977041 1.319830 -0.006372 6 6 0 -4.069121 0.532843 -0.040687 7 1 0 -4.857126 -1.503161 -0.077089 8 1 0 -2.611213 -2.584237 -0.016492 9 1 0 -3.059118 2.406513 -0.000112 10 1 0 -5.076375 0.943903 -0.065935 11 8 0 2.564311 0.589871 0.045180 12 16 0 3.922534 0.247067 -0.048209 13 8 0 4.734398 -0.895038 -0.010660 14 6 0 -0.553929 1.596990 0.039285 15 1 0 -0.645255 2.671355 0.049133 16 1 0 0.479922 1.263242 0.044845 17 6 0 -0.290938 -1.333955 0.078892 18 1 0 0.654537 -0.802624 0.108404 19 1 0 -0.176953 -2.406129 0.089747 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8345909 0.3036958 0.2743962 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 307.4918339426 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.007981 -0.000267 -0.001805 Ang= 0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152834100858E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9995 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 -0.000319353 0.000369490 -0.000076042 2 6 0.000354143 0.000035026 -0.000029444 3 6 -0.002977322 0.001580673 -0.000107218 4 6 -0.001069162 -0.000741543 0.000366152 5 6 0.000286976 0.000024500 0.000077897 6 6 -0.000110890 -0.000411873 0.000050514 7 1 -0.000021362 -0.000005588 -0.000002608 8 1 -0.000000674 -0.000005149 -0.000023831 9 1 -0.000014277 0.000002207 -0.000016553 10 1 0.000008470 -0.000001117 0.000077907 11 8 -0.001952371 -0.000484267 0.000406663 12 16 0.001210538 0.001175047 -0.000571993 13 8 0.000953885 -0.001087568 0.000218534 14 6 0.000331318 0.000317156 -0.000274044 15 1 0.000121984 0.000308140 -0.000376523 16 1 -0.000222487 -0.000501090 0.000519315 17 6 0.003306292 -0.000578040 -0.000537733 18 1 -0.000005437 0.000046539 0.000245355 19 1 0.000119728 -0.000042543 0.000053651 ------------------------------------------------------------------- Cartesian Forces: Max 0.003306292 RMS 0.000796082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003401536 RMS 0.000652008 Search for a saddle point. Step number 41 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 35 36 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- 0.00000 0.00035 0.00258 0.00468 0.00844 Eigenvalues --- 0.01028 0.01330 0.01912 0.01941 0.02247 Eigenvalues --- 0.02314 0.02433 0.02851 0.03017 0.03322 Eigenvalues --- 0.04183 0.04438 0.06649 0.07945 0.09440 Eigenvalues --- 0.10333 0.10623 0.10942 0.11146 0.11186 Eigenvalues --- 0.11506 0.14151 0.14853 0.14975 0.16643 Eigenvalues --- 0.17070 0.22455 0.26033 0.26267 0.26476 Eigenvalues --- 0.26654 0.27479 0.27623 0.27851 0.28067 Eigenvalues --- 0.37328 0.40073 0.40532 0.43715 0.45934 Eigenvalues --- 0.51223 0.63961 0.65972 0.69685 0.73584 Eigenvalues --- 2.22505 Eigenvectors required to have negative eigenvalues: D37 D36 D38 D35 D15 1 0.50297 0.44608 0.37628 0.28602 -0.20537 D16 D13 D14 D10 D12 1 -0.19558 -0.18223 -0.17243 0.15515 0.14889 RFO step: Lambda0=2.445606045D-05 Lambda=-2.89087039D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14044474 RMS(Int)= 0.06644696 Iteration 2 RMS(Cart)= 0.08017219 RMS(Int)= 0.02826880 Iteration 3 RMS(Cart)= 0.03889688 RMS(Int)= 0.00255038 Iteration 4 RMS(Cart)= 0.00348994 RMS(Int)= 0.00075654 Iteration 5 RMS(Cart)= 0.00002833 RMS(Int)= 0.00075626 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54442 0.00042 0.00000 0.00004 0.00040 2.54481 R2 2.75613 -0.00011 0.00000 -0.00041 0.00028 2.75641 R3 2.05648 0.00002 0.00000 -0.00011 -0.00011 2.05637 R4 2.78554 -0.00018 0.00000 -0.00008 -0.00039 2.78514 R5 2.05935 0.00000 0.00000 -0.00029 -0.00029 2.05906 R6 2.81189 -0.00122 0.00000 0.00027 -0.00042 2.81147 R7 2.53360 0.00340 0.00000 0.00102 0.00102 2.53462 R8 2.78620 -0.00026 0.00000 -0.00105 -0.00136 2.78483 R9 2.53698 0.00013 0.00000 0.00051 0.00051 2.53750 R10 2.54459 0.00027 0.00000 0.00006 0.00041 2.54500 R11 2.05942 0.00001 0.00000 -0.00034 -0.00034 2.05908 R12 2.05639 -0.00001 0.00000 -0.00002 -0.00002 2.05637 R13 2.65304 0.00216 0.00000 0.00224 0.00224 2.65527 R14 6.19235 0.00028 0.00000 0.08754 0.08754 6.27988 R15 2.64895 0.00146 0.00000 0.00157 0.00157 2.65051 R16 2.03766 0.00034 0.00000 -0.00056 -0.00056 2.03710 R17 2.05300 -0.00014 0.00000 0.00037 0.00037 2.05337 R18 2.05025 -0.00002 0.00000 0.00143 0.00143 2.05168 R19 2.03764 0.00008 0.00000 -0.00030 -0.00030 2.03734 A1 2.10583 0.00002 0.00000 0.00052 -0.00013 2.10570 A2 2.13001 0.00000 0.00000 -0.00018 0.00014 2.13015 A3 2.04735 -0.00002 0.00000 -0.00033 -0.00001 2.04734 A4 2.13294 -0.00020 0.00000 -0.00039 -0.00206 2.13088 A5 2.12069 0.00010 0.00000 0.00027 0.00108 2.12178 A6 2.02955 0.00010 0.00000 0.00014 0.00095 2.03051 A7 2.04507 0.00002 0.00000 0.00041 -0.00245 2.04263 A8 2.09795 0.00096 0.00000 0.00131 0.00265 2.10060 A9 2.14015 -0.00098 0.00000 -0.00161 -0.00027 2.13987 A10 2.04271 0.00060 0.00000 0.00167 -0.00114 2.04157 A11 2.14759 -0.00246 0.00000 -0.00687 -0.00547 2.14213 A12 2.09288 0.00186 0.00000 0.00520 0.00660 2.09948 A13 2.13391 -0.00038 0.00000 -0.00066 -0.00233 2.13159 A14 2.02946 0.00020 0.00000 0.00012 0.00094 2.03040 A15 2.11981 0.00018 0.00000 0.00056 0.00138 2.12119 A16 2.10579 -0.00007 0.00000 0.00058 -0.00007 2.10572 A17 2.04738 0.00002 0.00000 -0.00033 -0.00001 2.04738 A18 2.13001 0.00005 0.00000 -0.00025 0.00007 2.13009 A19 3.04717 -0.00063 0.00000 -0.20777 -0.20777 2.83940 A20 2.43025 -0.00017 0.00000 -0.00610 -0.00610 2.42414 A21 2.16379 -0.00110 0.00000 -0.00799 -0.00815 2.15564 A22 2.15142 0.00088 0.00000 0.00390 0.00284 2.15426 A23 2.16398 -0.00109 0.00000 -0.00257 -0.00345 2.16053 A24 1.96796 0.00022 0.00000 0.00369 0.00072 1.96868 A25 0.00332 0.00017 0.00000 0.09580 0.09600 0.09933 A26 1.96778 0.00021 0.00000 -0.00133 0.00059 1.96837 A27 2.14895 -0.00007 0.00000 0.00168 0.00168 2.15063 A28 2.15783 0.00014 0.00000 -0.00060 -0.00060 2.15723 A29 1.97639 -0.00007 0.00000 -0.00106 -0.00106 1.97533 D1 -0.00002 0.00002 0.00000 -0.00747 -0.00749 -0.00752 D2 3.14037 0.00002 0.00000 0.00040 0.00032 3.14070 D3 -3.14100 0.00002 0.00000 -0.00702 -0.00699 3.13519 D4 -0.00061 0.00002 0.00000 0.00085 0.00083 0.00021 D5 0.00303 0.00001 0.00000 -0.04891 -0.04886 -0.04582 D6 -3.13936 0.00002 0.00000 -0.04850 -0.04846 3.09536 D7 -3.13914 0.00002 0.00000 -0.04934 -0.04933 3.09471 D8 0.00165 0.00003 0.00000 -0.04893 -0.04894 -0.04729 D9 -0.01003 -0.00004 0.00000 0.11195 0.11181 0.10178 D10 3.12525 0.00003 0.00000 0.13224 0.13217 -3.02576 D11 3.13270 -0.00003 0.00000 0.10447 0.10438 -3.04610 D12 -0.01520 0.00003 0.00000 0.12476 0.12474 0.10954 D13 0.01661 0.00002 0.00000 -0.15780 -0.15777 -0.14116 D14 -3.12615 0.00006 0.00000 -0.15882 -0.15881 2.99822 D15 -3.11851 -0.00006 0.00000 -0.17863 -0.17863 2.98604 D16 0.02192 -0.00001 0.00000 -0.17965 -0.17968 -0.15776 D17 3.13814 0.00018 0.00000 -0.00326 -0.00330 3.13484 D18 0.00149 -0.00008 0.00000 -0.00630 -0.00634 -0.00485 D19 -0.01012 0.00025 0.00000 0.01818 0.01822 0.00810 D20 3.13641 0.00000 0.00000 0.01514 0.01518 -3.13160 D21 -0.01455 0.00003 0.00000 0.11110 0.11101 0.09646 D22 3.12985 0.00001 0.00000 0.10324 0.10320 -3.05014 D23 3.12817 -0.00001 0.00000 0.11209 0.11204 -3.04298 D24 -0.01061 -0.00003 0.00000 0.10423 0.10422 0.09361 D25 0.02182 -0.00008 0.00000 0.09168 0.09163 0.11345 D26 -3.12475 -0.00023 0.00000 -0.01385 -0.01382 -3.13857 D27 0.01782 -0.00028 0.00000 -0.02364 -0.02357 -0.00574 D28 -3.12097 -0.00003 0.00000 0.09063 0.09054 -3.03042 D29 0.01565 -0.00018 0.00000 -0.01490 -0.01491 0.00074 D30 -3.12497 -0.00023 0.00000 -0.02470 -0.02465 3.13357 D31 0.00468 -0.00005 0.00000 -0.00678 -0.00676 -0.00208 D32 -3.13607 -0.00005 0.00000 -0.00721 -0.00717 3.13994 D33 -3.13987 -0.00002 0.00000 0.00148 0.00146 -3.13841 D34 0.00257 -0.00003 0.00000 0.00105 0.00104 0.00361 D35 -2.45209 0.00000 0.00000 0.52293 0.52293 -1.92916 D36 2.31605 -0.00004 0.00000 0.32056 0.32055 2.63661 D37 -0.82103 0.00010 0.00000 0.41624 0.41597 -0.40505 D38 -2.33832 0.00000 0.00000 0.34446 0.34474 -1.99358 Item Value Threshold Converged? Maximum Force 0.003402 0.000450 NO RMS Force 0.000652 0.000300 NO Maximum Displacement 1.305055 0.001800 NO RMS Displacement 0.222656 0.001200 NO Predicted change in Energy=-1.351589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.144947 1.625944 1.040093 2 6 0 -1.874329 1.194462 1.153409 3 6 0 -0.722888 2.058548 0.837610 4 6 0 -1.013903 3.480855 0.512343 5 6 0 -2.430811 3.854200 0.355211 6 6 0 -3.431575 2.987669 0.602888 7 1 0 -3.994724 0.985509 1.267837 8 1 0 -1.643048 0.180797 1.479357 9 1 0 -2.628454 4.875472 0.030861 10 1 0 -4.477437 3.265313 0.487848 11 8 0 3.194876 3.686782 0.380739 12 16 0 4.578221 3.724615 0.137299 13 8 0 5.550223 2.986589 -0.553927 14 6 0 -0.049932 4.404036 0.365488 15 1 0 -0.248117 5.437746 0.132619 16 1 0 1.010346 4.193404 0.475675 17 6 0 0.520748 1.556211 0.834165 18 1 0 1.400809 2.148319 0.602535 19 1 0 0.748971 0.526686 1.058485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346658 0.000000 3 C 2.468707 1.473835 0.000000 4 C 2.874120 2.525646 1.487766 0.000000 5 C 2.438068 2.832136 2.524693 1.473671 0.000000 6 C 1.458629 2.437966 2.873212 2.469123 1.346755 7 H 1.088184 2.133737 3.470075 3.960153 3.392358 8 H 2.130047 1.089610 2.187346 3.495901 3.921500 9 H 3.441620 3.921562 3.495295 2.187134 1.089616 10 H 2.183583 3.392281 3.959199 3.470321 2.133789 11 O 6.698892 5.701361 4.267172 4.215869 5.628236 12 S 8.053991 7.004966 5.600711 5.609984 7.013616 13 O 8.944173 7.826282 6.492269 6.668507 8.079368 14 C 4.213313 3.774998 2.485374 1.342785 2.443566 15 H 4.872881 4.657470 3.484451 2.135425 2.705794 16 H 4.916999 4.215960 2.773573 2.146312 3.459933 17 C 3.672137 2.443189 1.341262 2.482534 3.771187 18 H 4.596545 3.455406 2.138553 2.759460 4.201489 19 H 4.046147 2.708623 2.135827 3.483262 4.655960 6 7 8 9 10 6 C 0.000000 7 H 2.183560 0.000000 8 H 3.441737 2.494531 0.000000 9 H 2.129793 4.304487 5.010901 0.000000 10 H 1.088185 2.457418 4.304775 2.494030 0.000000 11 O 6.666931 7.731376 6.074899 5.953702 7.684627 12 S 8.057090 9.070623 7.284501 7.298764 9.074072 13 O 9.055988 9.921147 7.984351 8.414310 10.085482 14 C 3.673958 5.297353 4.649137 2.642537 4.573233 15 H 4.044556 5.928591 5.603128 2.447960 4.767892 16 H 4.604416 5.997402 4.914152 3.728799 5.565722 17 C 4.209919 4.572008 2.643870 4.645456 5.293658 18 H 4.904737 5.559364 3.728944 4.898890 5.984530 19 H 4.872471 4.770429 2.453269 5.601335 5.927989 11 12 13 14 15 11 O 0.000000 12 S 1.405111 0.000000 13 O 2.628978 1.402592 0.000000 14 C 3.323171 4.683319 5.849463 0.000000 15 H 3.870613 5.121365 6.332477 1.077989 0.000000 16 H 2.244516 3.614414 4.809050 1.086599 1.802721 17 C 3.449042 4.653030 5.410028 2.942013 4.018660 18 H 2.373760 3.577303 4.388364 2.692415 3.709462 19 H 4.053147 5.073312 5.630543 4.018997 5.096069 16 17 18 19 16 H 0.000000 17 C 2.706105 0.000000 18 H 2.085887 1.085703 0.000000 19 H 3.721936 1.078113 1.806233 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 -4.021327 -0.814764 -0.024437 2 6 0 -2.842547 -1.453512 0.101919 3 6 0 -1.555487 -0.736363 0.065006 4 6 0 -1.610524 0.749539 0.014885 5 6 0 -2.936384 1.363186 -0.178089 6 6 0 -4.067883 0.633018 -0.195780 7 1 0 -4.970975 -1.345662 -0.002942 8 1 0 -2.790313 -2.534138 0.231414 9 1 0 -2.954643 2.445612 -0.301714 10 1 0 -5.046360 1.087794 -0.336875 11 8 0 2.574901 0.314916 0.273475 12 16 0 3.968785 0.181193 0.157100 13 8 0 4.901260 -0.554914 -0.588488 14 6 0 -0.518702 1.521205 0.139494 15 1 0 -0.545985 2.598377 0.107600 16 1 0 0.483700 1.130041 0.290748 17 6 0 -0.399973 -1.417357 0.060764 18 1 0 0.573284 -0.937301 0.028073 19 1 0 -0.341598 -2.493553 0.087636 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9201964 0.2924257 0.2683998 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 306.5059988501 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.014916 0.000554 0.004324 Ang= -1.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.153366287522E-01 A.U. after 17 cycles NFock= 16 Conv=0.65D-08 -V/T= 0.9995 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 -0.000162277 0.000219709 0.000027760 2 6 0.000133710 0.000013031 0.000019891 3 6 -0.002054623 0.001051668 -0.000218582 4 6 0.000115210 -0.000513787 -0.000288326 5 6 0.000026632 0.000093756 0.000082017 6 6 -0.000041367 -0.000208920 -0.000017998 7 1 -0.000022765 -0.000022034 -0.000055944 8 1 -0.000001045 -0.000027964 -0.000099771 9 1 -0.000008729 0.000024669 0.000045566 10 1 -0.000001319 0.000018856 0.000112453 11 8 -0.001432299 -0.000501232 0.000203351 12 16 0.000371042 0.000652884 0.000207780 13 8 0.000738967 -0.000492295 -0.000409146 14 6 0.000241642 0.000416041 0.000626531 15 1 -0.000048209 0.000236092 -0.000326487 16 1 -0.000363784 -0.000568156 -0.000068658 17 6 0.002495618 -0.000310630 -0.000078235 18 1 -0.000102021 -0.000016454 0.000037452 19 1 0.000115620 -0.000065235 0.000200347 ------------------------------------------------------------------- Cartesian Forces: Max 0.002495618 RMS 0.000553745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002473102 RMS 0.000487534 Search for a saddle point. Step number 42 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 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- 0.00021 0.00031 0.00132 0.00511 0.00827 Eigenvalues --- 0.01031 0.01663 0.01930 0.02014 0.02282 Eigenvalues --- 0.02314 0.02480 0.02852 0.03016 0.03310 Eigenvalues --- 0.04179 0.04558 0.06771 0.07959 0.09473 Eigenvalues --- 0.10338 0.10632 0.10942 0.11148 0.11193 Eigenvalues --- 0.11616 0.14210 0.14853 0.14967 0.16623 Eigenvalues --- 0.17085 0.22515 0.26059 0.26265 0.26477 Eigenvalues --- 0.26656 0.27475 0.27624 0.27850 0.28067 Eigenvalues --- 0.37344 0.40081 0.40525 0.43703 0.45927 Eigenvalues --- 0.51227 0.63942 0.65984 0.69677 0.73582 Eigenvalues --- 2.24830 Eigenvectors required to have negative eigenvalues: D35 A19 D38 D36 D37 1 -0.92082 0.32264 -0.11694 -0.09818 -0.09285 D16 D14 D15 D13 D23 1 -0.04755 -0.04081 -0.04017 -0.03343 0.03141 RFO step: Lambda0=2.318454556D-04 Lambda=-2.04345241D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.254 Iteration 1 RMS(Cart)= 0.13212451 RMS(Int)= 0.07126045 Iteration 2 RMS(Cart)= 0.07938788 RMS(Int)= 0.04795302 Iteration 3 RMS(Cart)= 0.03310483 RMS(Int)= 0.02597575 Iteration 4 RMS(Cart)= 0.03243537 RMS(Int)= 0.00496777 Iteration 5 RMS(Cart)= 0.00707794 RMS(Int)= 0.00014447 Iteration 6 RMS(Cart)= 0.00016074 RMS(Int)= 0.00005459 Iteration 7 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54481 0.00028 0.00000 -0.00068 -0.00065 2.54416 R2 2.75641 0.00001 0.00000 -0.00003 0.00003 2.75644 R3 2.05637 0.00002 0.00000 -0.00016 -0.00016 2.05621 R4 2.78514 -0.00005 0.00000 0.00095 0.00092 2.78607 R5 2.05906 0.00000 0.00000 0.00006 0.00006 2.05913 R6 2.81147 -0.00077 0.00000 0.00134 0.00129 2.81276 R7 2.53462 0.00247 0.00000 -0.00368 -0.00368 2.53093 R8 2.78483 -0.00006 0.00000 0.00094 0.00092 2.78575 R9 2.53750 -0.00056 0.00000 0.00025 0.00025 2.53775 R10 2.54500 0.00014 0.00000 -0.00050 -0.00047 2.54453 R11 2.05908 0.00001 0.00000 0.00002 0.00002 2.05909 R12 2.05637 -0.00001 0.00000 0.00008 0.00008 2.05645 R13 2.65527 0.00113 0.00000 -0.00259 -0.00259 2.65268 R14 6.27988 -0.00024 0.00000 -0.02537 -0.02537 6.25452 R15 2.65051 0.00097 0.00000 -0.00250 -0.00250 2.64802 R16 2.03710 0.00031 0.00000 -0.00029 -0.00029 2.03682 R17 2.05337 -0.00025 0.00000 -0.00104 -0.00104 2.05234 R18 2.05168 -0.00010 0.00000 0.00171 0.00171 2.05340 R19 2.03734 0.00013 0.00000 0.00006 0.00006 2.03740 A1 2.10570 0.00005 0.00000 -0.00028 -0.00033 2.10536 A2 2.13015 -0.00002 0.00000 0.00025 0.00027 2.13042 A3 2.04734 -0.00004 0.00000 0.00003 0.00006 2.04740 A4 2.13088 -0.00014 0.00000 0.00168 0.00155 2.13243 A5 2.12178 0.00007 0.00000 -0.00074 -0.00068 2.12110 A6 2.03051 0.00006 0.00000 -0.00092 -0.00086 2.02965 A7 2.04263 -0.00003 0.00000 0.00129 0.00107 2.04369 A8 2.10060 0.00078 0.00000 -0.00233 -0.00223 2.09837 A9 2.13987 -0.00075 0.00000 0.00113 0.00123 2.14110 A10 2.04157 0.00048 0.00000 0.00037 0.00015 2.04173 A11 2.14213 -0.00173 0.00000 0.00380 0.00391 2.14603 A12 2.09948 0.00125 0.00000 -0.00417 -0.00406 2.09542 A13 2.13159 -0.00031 0.00000 0.00168 0.00155 2.13314 A14 2.03040 0.00016 0.00000 -0.00076 -0.00070 2.02970 A15 2.12119 0.00015 0.00000 -0.00090 -0.00084 2.12035 A16 2.10572 -0.00003 0.00000 0.00041 0.00036 2.10609 A17 2.04738 0.00000 0.00000 -0.00021 -0.00019 2.04719 A18 2.13009 0.00003 0.00000 -0.00020 -0.00018 2.12991 A19 2.83940 -0.00026 0.00000 -0.28613 -0.28613 2.55328 A20 2.42414 0.00021 0.00000 0.00532 0.00532 2.42946 A21 2.15564 -0.00126 0.00000 0.00645 0.00635 2.16199 A22 2.15426 0.00082 0.00000 -0.00213 -0.00214 2.15212 A23 2.16053 -0.00123 0.00000 0.00987 0.00996 2.17049 A24 1.96868 0.00041 0.00000 -0.00437 -0.00427 1.96442 A25 0.09933 -0.00001 0.00000 0.00679 0.00680 0.10613 A26 1.96837 0.00041 0.00000 -0.00779 -0.00790 1.96047 A27 2.15063 -0.00010 0.00000 0.00234 0.00233 2.15296 A28 2.15723 0.00013 0.00000 -0.00039 -0.00039 2.15683 A29 1.97533 -0.00002 0.00000 -0.00196 -0.00196 1.97337 D1 -0.00752 -0.00001 0.00000 0.00409 0.00409 -0.00343 D2 3.14070 -0.00004 0.00000 0.00076 0.00075 3.14145 D3 3.13519 0.00002 0.00000 0.00329 0.00329 3.13848 D4 0.00021 -0.00001 0.00000 -0.00004 -0.00004 0.00017 D5 -0.04582 0.00007 0.00000 0.01211 0.01212 -0.03371 D6 3.09536 0.00009 0.00000 0.00992 0.00993 3.10529 D7 3.09471 0.00005 0.00000 0.01287 0.01287 3.10758 D8 -0.04729 0.00007 0.00000 0.01068 0.01069 -0.03660 D9 0.10178 -0.00009 0.00000 -0.03247 -0.03249 0.06930 D10 -3.02576 -0.00019 0.00000 -0.03998 -0.03999 -3.06575 D11 -3.04610 -0.00007 0.00000 -0.02930 -0.02931 -3.07541 D12 0.10954 -0.00017 0.00000 -0.03682 -0.03682 0.07272 D13 -0.14116 0.00010 0.00000 0.04424 0.04422 -0.09694 D14 2.99822 0.00005 0.00000 0.04880 0.04880 3.04702 D15 2.98604 0.00022 0.00000 0.05191 0.05190 3.03794 D16 -0.15776 0.00017 0.00000 0.05647 0.05647 -0.10129 D17 3.13484 0.00007 0.00000 0.00477 0.00477 3.13961 D18 -0.00485 -0.00011 0.00000 0.01010 0.01009 0.00524 D19 0.00810 -0.00004 0.00000 -0.00317 -0.00317 0.00493 D20 -3.13160 -0.00022 0.00000 0.00215 0.00216 -3.12944 D21 0.09646 -0.00007 0.00000 -0.03066 -0.03068 0.06578 D22 -3.05014 -0.00008 0.00000 -0.02588 -0.02589 -3.07602 D23 -3.04298 -0.00002 0.00000 -0.03512 -0.03512 -3.07810 D24 0.09361 -0.00003 0.00000 -0.03034 -0.03033 0.06328 D25 0.11345 0.00005 0.00000 0.01555 0.01554 0.12899 D26 -3.13857 -0.00018 0.00000 0.01464 0.01464 -3.12393 D27 -0.00574 0.00016 0.00000 0.00693 0.00693 0.00119 D28 -3.03042 0.00000 0.00000 0.02026 0.02025 -3.01017 D29 0.00074 -0.00023 0.00000 0.01935 0.01935 0.02009 D30 3.13357 0.00011 0.00000 0.01164 0.01165 -3.13797 D31 -0.00208 0.00000 0.00000 0.00220 0.00220 0.00013 D32 3.13994 -0.00002 0.00000 0.00449 0.00450 -3.13875 D33 -3.13841 0.00001 0.00000 -0.00283 -0.00283 -3.14124 D34 0.00361 -0.00002 0.00000 -0.00054 -0.00053 0.00307 D35 -1.92916 -0.00010 0.00000 0.82608 0.82608 -1.10308 D36 2.63661 -0.00009 0.00000 0.03146 0.03147 2.66808 D37 -0.40505 0.00008 0.00000 0.03224 0.03225 -0.37280 D38 -1.99358 0.00004 0.00000 0.06527 0.06524 -1.92834 Item Value Threshold Converged? Maximum Force 0.002473 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 1.579866 0.001800 NO RMS Displacement 0.264208 0.001200 NO Predicted change in Energy= 9.604767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.197396 1.674509 0.970297 2 6 0 -1.957734 1.186872 1.165255 3 6 0 -0.748920 1.995864 0.924571 4 6 0 -0.951393 3.419150 0.538906 5 6 0 -2.339572 3.858952 0.309409 6 6 0 -3.393093 3.044820 0.510304 7 1 0 -4.088217 1.074843 1.145809 8 1 0 -1.794583 0.165703 1.508651 9 1 0 -2.470390 4.884854 -0.033655 10 1 0 -4.416525 3.371837 0.337434 11 8 0 3.257093 3.432094 0.509280 12 16 0 4.562960 3.735590 0.093243 13 8 0 5.305339 3.822619 -1.092024 14 6 0 0.062081 4.288436 0.395237 15 1 0 -0.079203 5.323945 0.131618 16 1 0 1.108797 4.039502 0.543298 17 6 0 0.466025 1.445780 1.047344 18 1 0 1.389510 1.993530 0.880409 19 1 0 0.629249 0.414260 1.315149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346314 0.000000 3 C 2.469898 1.474323 0.000000 4 C 2.876525 2.527469 1.488447 0.000000 5 C 2.438120 2.831658 2.525806 1.474155 0.000000 6 C 1.458644 2.437455 2.874644 2.470393 1.346506 7 H 1.088102 2.133516 3.471042 3.962798 3.392431 8 H 2.129367 1.089644 2.187247 3.498040 3.921132 9 H 3.441334 3.921132 3.496844 2.187114 1.089625 10 H 2.183509 3.391904 3.960980 3.471306 2.133495 11 O 6.705377 5.715396 4.275905 4.208611 5.616477 12 S 8.077154 7.082699 5.651002 5.541376 6.907018 13 O 9.009109 8.049516 6.637600 6.478381 7.772387 14 C 4.217523 3.780513 2.488735 1.342918 2.441261 15 H 4.872873 4.659684 3.486175 2.134208 2.699459 16 H 4.931412 4.234140 2.787999 2.151567 3.461004 17 C 3.671363 2.440399 1.339312 2.482292 3.773503 18 H 4.598865 3.454834 2.138887 2.762036 4.208550 19 H 4.043558 2.704048 2.133863 3.482864 4.657393 6 7 8 9 10 6 C 0.000000 7 H 2.183546 0.000000 8 H 3.441111 2.493782 0.000000 9 H 2.129084 4.304032 5.010570 0.000000 10 H 1.088226 2.457119 4.304140 2.492864 0.000000 11 O 6.661454 7.740503 6.098154 5.933747 7.675779 12 S 7.996868 9.112099 7.427370 7.127757 8.990167 13 O 8.878916 10.039774 8.399133 7.918993 9.836727 14 C 3.673969 5.302406 4.656589 2.636867 4.571805 15 H 4.039762 5.929219 5.607691 2.436778 4.760824 16 H 4.610586 6.013417 4.936379 3.722643 5.569322 17 C 4.211667 4.570385 2.638513 4.649551 5.296505 18 H 4.910752 5.560569 3.724794 4.908573 5.992044 19 H 4.873075 4.766501 2.444215 5.604752 5.929842 11 12 13 14 15 11 O 0.000000 12 S 1.403740 0.000000 13 O 2.629067 1.401270 0.000000 14 C 3.309748 4.544751 5.469981 0.000000 15 H 3.853908 4.906529 5.722288 1.077838 0.000000 16 H 2.232774 3.496592 4.509133 1.086051 1.797392 17 C 3.467711 4.789407 5.800450 2.944335 4.021939 18 H 2.386434 3.704752 4.750765 2.695191 3.716109 19 H 4.081950 5.291349 6.267153 4.022084 5.099770 16 17 18 19 16 H 0.000000 17 C 2.719304 0.000000 18 H 2.092473 1.086610 0.000000 19 H 3.737392 1.078144 1.805849 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 -4.085045 -0.584775 -0.184711 2 6 0 -2.989521 -1.357641 -0.061962 3 6 0 -1.634677 -0.787144 0.050109 4 6 0 -1.526752 0.696018 0.113795 5 6 0 -2.770981 1.465566 -0.067383 6 6 0 -3.970041 0.869150 -0.207466 7 1 0 -5.083855 -1.007911 -0.270148 8 1 0 -3.058424 -2.444942 -0.043173 9 1 0 -2.669758 2.550380 -0.082032 10 1 0 -4.886361 1.440155 -0.343654 11 8 0 2.582250 -0.169475 0.395617 12 16 0 3.964963 -0.040150 0.191009 13 8 0 4.862418 0.229652 -0.850787 14 6 0 -0.364537 1.335688 0.322377 15 1 0 -0.282408 2.408553 0.385227 16 1 0 0.591720 0.839871 0.461100 17 6 0 -0.564751 -1.592079 0.083205 18 1 0 0.455499 -1.226767 0.162955 19 1 0 -0.625339 -2.667059 0.027159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8584628 0.2927302 0.2707641 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 306.5529995552 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996905 -0.077917 -0.000125 0.010461 Ang= -9.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152291105235E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9995 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 -0.000359058 0.000475153 -0.000108093 2 6 0.000447746 0.000039965 0.000020921 3 6 -0.004181753 0.002613367 -0.000618689 4 6 0.000177046 -0.000828783 -0.000352024 5 6 0.000301992 0.000127938 0.000140123 6 6 -0.000183314 -0.000433611 -0.000028961 7 1 -0.000054909 -0.000038802 -0.000040845 8 1 0.000008724 -0.000060045 -0.000078451 9 1 -0.000030440 0.000093256 0.000076677 10 1 -0.000024079 0.000040257 0.000157156 11 8 -0.002450757 -0.000728647 0.000723271 12 16 0.001005006 0.000259503 0.000912063 13 8 0.001170729 0.000158970 -0.001611445 14 6 0.000282757 0.000838678 0.001162854 15 1 -0.000273895 0.000389484 -0.000853287 16 1 -0.000858560 -0.001533294 0.000194350 17 6 0.005044076 -0.001251265 -0.000171716 18 1 -0.000235612 -0.000037963 0.000050612 19 1 0.000214300 -0.000124161 0.000425486 ------------------------------------------------------------------- Cartesian Forces: Max 0.005044076 RMS 0.001131966 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 0.005164767 RMS 0.000924254 Search for a saddle point. Step number 43 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 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00002 0.00034 0.00138 0.00510 0.00827 Eigenvalues --- 0.01031 0.01675 0.01931 0.02028 0.02291 Eigenvalues --- 0.02314 0.02507 0.02857 0.03016 0.03326 Eigenvalues --- 0.04180 0.04547 0.06770 0.07953 0.09467 Eigenvalues --- 0.10338 0.10633 0.10942 0.11147 0.11195 Eigenvalues --- 0.11642 0.14221 0.14854 0.14978 0.16641 Eigenvalues --- 0.17085 0.22522 0.26060 0.26268 0.26478 Eigenvalues --- 0.26656 0.27480 0.27625 0.27851 0.28067 Eigenvalues --- 0.37352 0.40083 0.40528 0.43719 0.45929 Eigenvalues --- 0.51228 0.63954 0.65988 0.69682 0.73583 Eigenvalues --- 2.24373 Eigenvectors required to have negative eigenvalues: D35 A19 D37 D38 D25 1 0.89289 -0.30864 0.16824 0.16595 0.09156 D28 A25 D36 D16 D15 1 0.08620 0.08533 0.07580 -0.05679 -0.05158 RFO step: Lambda0=6.546595570D-05 Lambda=-5.22962444D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.997 Iteration 1 RMS(Cart)= 0.13318969 RMS(Int)= 0.07588976 Iteration 2 RMS(Cart)= 0.11240070 RMS(Int)= 0.05435226 Iteration 3 RMS(Cart)= 0.03148379 RMS(Int)= 0.03136620 Iteration 4 RMS(Cart)= 0.03224377 RMS(Int)= 0.01010403 Iteration 5 RMS(Cart)= 0.01476035 RMS(Int)= 0.00055590 Iteration 6 RMS(Cart)= 0.00069601 RMS(Int)= 0.00005448 Iteration 7 RMS(Cart)= 0.00000127 RMS(Int)= 0.00005448 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54416 0.00064 0.00000 0.00167 0.00168 2.54584 R2 2.75644 -0.00003 0.00000 -0.00116 -0.00113 2.75530 R3 2.05621 0.00006 0.00000 0.00039 0.00039 2.05661 R4 2.78607 -0.00019 0.00000 -0.00290 -0.00292 2.78315 R5 2.05913 0.00003 0.00000 0.00009 0.00009 2.05922 R6 2.81276 -0.00153 0.00000 -0.00279 -0.00282 2.80994 R7 2.53093 0.00516 0.00000 0.01099 0.01099 2.54192 R8 2.78575 -0.00025 0.00000 -0.00302 -0.00302 2.78273 R9 2.53775 -0.00130 0.00000 0.00061 0.00061 2.53835 R10 2.54453 0.00031 0.00000 0.00118 0.00120 2.54572 R11 2.05909 0.00007 0.00000 -0.00005 -0.00005 2.05904 R12 2.05645 0.00001 0.00000 0.00000 0.00000 2.05644 R13 2.65268 0.00232 0.00000 0.00739 0.00739 2.66007 R14 6.25452 -0.00018 0.00000 0.01576 0.01576 6.27028 R15 2.64802 0.00199 0.00000 0.00598 0.00598 2.65400 R16 2.03682 0.00062 0.00000 0.00039 0.00039 2.03721 R17 2.05234 -0.00045 0.00000 0.00146 0.00146 2.05380 R18 2.05340 -0.00023 0.00000 -0.00205 -0.00205 2.05134 R19 2.03740 0.00026 0.00000 -0.00014 -0.00014 2.03726 A1 2.10536 0.00008 0.00000 0.00138 0.00133 2.10670 A2 2.13042 -0.00003 0.00000 -0.00112 -0.00109 2.12933 A3 2.04740 -0.00005 0.00000 -0.00026 -0.00024 2.04716 A4 2.13243 -0.00024 0.00000 -0.00118 -0.00127 2.13116 A5 2.12110 0.00012 0.00000 -0.00006 -0.00002 2.12108 A6 2.02965 0.00012 0.00000 0.00124 0.00129 2.03094 A7 2.04369 -0.00008 0.00000 0.00051 0.00038 2.04407 A8 2.09837 0.00131 0.00000 0.00387 0.00393 2.10230 A9 2.14110 -0.00123 0.00000 -0.00437 -0.00431 2.13680 A10 2.04173 0.00092 0.00000 0.00450 0.00436 2.04609 A11 2.14603 -0.00303 0.00000 -0.01452 -0.01448 2.13156 A12 2.09542 0.00211 0.00000 0.01004 0.01008 2.10550 A13 2.13314 -0.00054 0.00000 -0.00252 -0.00260 2.13054 A14 2.02970 0.00028 0.00000 0.00123 0.00126 2.03096 A15 2.12035 0.00025 0.00000 0.00130 0.00133 2.12168 A16 2.10609 -0.00013 0.00000 0.00014 0.00010 2.10618 A17 2.04719 0.00005 0.00000 0.00006 0.00007 2.04726 A18 2.12991 0.00008 0.00000 -0.00019 -0.00017 2.12974 A19 2.55328 0.00035 0.00000 0.28178 0.28178 2.83506 A20 2.42946 0.00037 0.00000 -0.00604 -0.00604 2.42342 A21 2.16199 -0.00216 0.00000 -0.02576 -0.02561 2.13638 A22 2.15212 0.00127 0.00000 0.01156 0.01154 2.16366 A23 2.17049 -0.00214 0.00000 -0.02462 -0.02480 2.14570 A24 1.96442 0.00086 0.00000 0.01433 0.01420 1.97862 A25 0.10613 -0.00002 0.00000 -0.01382 -0.01399 0.09213 A26 1.96047 0.00088 0.00000 0.01326 0.01336 1.97383 A27 2.15296 -0.00023 0.00000 -0.00399 -0.00401 2.14895 A28 2.15683 0.00029 0.00000 0.00031 0.00030 2.15713 A29 1.97337 -0.00006 0.00000 0.00374 0.00373 1.97709 D1 -0.00343 -0.00001 0.00000 -0.00020 -0.00020 -0.00363 D2 3.14145 -0.00002 0.00000 0.00111 0.00113 -3.14060 D3 3.13848 0.00002 0.00000 -0.00093 -0.00094 3.13754 D4 0.00017 0.00001 0.00000 0.00038 0.00039 0.00056 D5 -0.03371 0.00006 0.00000 0.01577 0.01575 -0.01796 D6 3.10529 0.00013 0.00000 0.01912 0.01912 3.12440 D7 3.10758 0.00003 0.00000 0.01646 0.01646 3.12404 D8 -0.03660 0.00010 0.00000 0.01981 0.01982 -0.01678 D9 0.06930 -0.00007 0.00000 -0.02483 -0.02479 0.04451 D10 -3.06575 -0.00012 0.00000 -0.02687 -0.02682 -3.09258 D11 -3.07541 -0.00007 0.00000 -0.02608 -0.02606 -3.10147 D12 0.07272 -0.00011 0.00000 -0.02812 -0.02809 0.04462 D13 -0.09694 0.00006 0.00000 0.03384 0.03388 -0.06306 D14 3.04702 0.00000 0.00000 0.02172 0.02181 3.06883 D15 3.03794 0.00012 0.00000 0.03597 0.03599 3.07393 D16 -0.10129 0.00005 0.00000 0.02385 0.02393 -0.07736 D17 3.13961 0.00005 0.00000 -0.00323 -0.00324 3.13637 D18 0.00524 -0.00030 0.00000 -0.01389 -0.01390 -0.00866 D19 0.00493 0.00000 0.00000 -0.00541 -0.00540 -0.00047 D20 -3.12944 -0.00035 0.00000 -0.01607 -0.01607 3.13768 D21 0.06578 -0.00004 0.00000 -0.02051 -0.02052 0.04526 D22 -3.07602 -0.00010 0.00000 -0.02467 -0.02470 -3.10073 D23 -3.07810 0.00001 0.00000 -0.00880 -0.00869 -3.08679 D24 0.06328 -0.00004 0.00000 -0.01295 -0.01287 0.05041 D25 0.12899 -0.00007 0.00000 -0.01740 -0.01734 0.11165 D26 -3.12393 -0.00050 0.00000 -0.01496 -0.01495 -3.13889 D27 0.00119 0.00014 0.00000 0.00165 0.00156 0.00275 D28 -3.01017 -0.00014 0.00000 -0.02987 -0.02979 -3.03996 D29 0.02009 -0.00056 0.00000 -0.02743 -0.02741 -0.00732 D30 -3.13797 0.00007 0.00000 -0.01082 -0.01090 3.13432 D31 0.00013 0.00000 0.00000 -0.00447 -0.00447 -0.00434 D32 -3.13875 -0.00006 0.00000 -0.00799 -0.00800 3.13644 D33 -3.14124 0.00006 0.00000 -0.00011 -0.00008 -3.14132 D34 0.00307 -0.00001 0.00000 -0.00362 -0.00360 -0.00053 D35 -1.10308 0.00000 0.00000 -0.77069 -0.77069 -1.87376 D36 2.66808 -0.00009 0.00000 -0.23653 -0.23657 2.43151 D37 -0.37280 0.00024 0.00000 -0.23890 -0.23889 -0.61169 D38 -1.92834 -0.00005 0.00000 -0.22194 -0.22191 -2.15025 Item Value Threshold Converged? Maximum Force 0.005165 0.000450 NO RMS Force 0.000924 0.000300 NO Maximum Displacement 1.955642 0.001800 NO RMS Displacement 0.299401 0.001200 NO Predicted change in Energy=-2.210525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.122049 1.596284 0.966429 2 6 0 -1.844299 1.184766 1.080277 3 6 0 -0.706521 2.089817 0.844876 4 6 0 -1.022674 3.508015 0.528958 5 6 0 -2.444425 3.868372 0.397858 6 6 0 -3.430893 2.974614 0.604883 7 1 0 -3.961526 0.925057 1.137162 8 1 0 -1.598184 0.157756 1.348801 9 1 0 -2.658706 4.901898 0.127422 10 1 0 -4.481458 3.242924 0.512393 11 8 0 3.165250 3.675580 0.373237 12 16 0 4.535900 3.642698 0.054303 13 8 0 5.454896 2.787737 -0.575715 14 6 0 -0.064307 4.436927 0.377483 15 1 0 -0.259737 5.472621 0.150933 16 1 0 0.995137 4.213955 0.472630 17 6 0 0.555755 1.630004 0.912687 18 1 0 1.425431 2.256939 0.742462 19 1 0 0.806438 0.607194 1.143457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347202 0.000000 3 C 2.468426 1.472777 0.000000 4 C 2.872886 2.525175 1.486957 0.000000 5 C 2.438203 2.833301 2.526538 1.472556 0.000000 6 C 1.458045 2.438613 2.874485 2.467751 1.347139 7 H 1.088309 2.133854 3.469461 3.959600 3.392826 8 H 2.130196 1.089691 2.186748 3.496797 3.922893 9 H 3.441759 3.922787 3.497651 2.186490 1.089599 10 H 2.183017 3.393097 3.961104 3.468966 2.133965 11 O 6.648720 5.639117 4.210427 4.194167 5.613041 12 S 7.978971 6.913826 5.524438 5.580429 6.992417 13 O 8.795554 7.654416 6.361464 6.610448 8.032117 14 C 4.214961 3.773439 2.477865 1.343239 2.447168 15 H 4.887112 4.664786 3.482030 2.141181 2.721663 16 H 4.903800 4.196143 2.747028 2.138477 3.457688 17 C 3.678351 2.446750 1.345127 2.483065 3.778416 18 H 4.600674 3.457573 2.140943 2.757534 4.206098 19 H 4.054954 2.713667 2.139245 3.483967 4.664688 6 7 8 9 10 6 C 0.000000 7 H 2.183020 0.000000 8 H 3.441936 2.493778 0.000000 9 H 2.130414 4.304902 5.012320 0.000000 10 H 1.088224 2.456251 4.304777 2.494558 0.000000 11 O 6.637327 7.677232 6.001426 5.956739 7.660202 12 S 8.013692 8.986902 7.172694 7.304333 9.037832 13 O 8.965823 9.750514 7.769588 8.413954 10.006113 14 C 3.677495 5.300817 4.648391 2.647571 4.577670 15 H 4.062308 5.946111 5.610180 2.466036 4.788020 16 H 4.598173 5.985562 4.893438 3.734033 5.562155 17 C 4.218540 4.577463 2.645215 4.653460 5.304268 18 H 4.910994 5.563183 3.730478 4.904514 5.993032 19 H 4.883617 4.778552 2.454866 5.611063 5.941982 11 12 13 14 15 11 O 0.000000 12 S 1.407651 0.000000 13 O 2.632727 1.404434 0.000000 14 C 3.318088 4.679439 5.838666 0.000000 15 H 3.874185 5.133818 6.355600 1.078045 0.000000 16 H 2.238106 3.610864 4.798185 1.086826 1.806222 17 C 3.359293 4.541951 5.249502 2.923993 4.001375 18 H 2.275047 3.474034 4.272696 2.665498 3.678357 19 H 3.946166 4.930459 5.414655 4.001471 5.078801 16 17 18 19 16 H 0.000000 17 C 2.657726 0.000000 18 H 2.021849 1.085523 0.000000 19 H 3.673464 1.078071 1.807099 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 -3.967051 -0.875778 -0.089940 2 6 0 -2.770627 -1.475745 0.063568 3 6 0 -1.511781 -0.712436 0.105249 4 6 0 -1.614559 0.768979 0.028510 5 6 0 -2.957152 1.342186 -0.164615 6 6 0 -4.062174 0.573513 -0.218005 7 1 0 -4.895932 -1.441835 -0.124221 8 1 0 -2.683884 -2.557723 0.159617 9 1 0 -3.011500 2.426381 -0.258395 10 1 0 -5.054509 0.998305 -0.356046 11 8 0 2.552309 0.371677 0.293840 12 16 0 3.936482 0.201806 0.102294 13 8 0 4.811632 -0.653433 -0.586992 14 6 0 -0.539409 1.566400 0.140144 15 1 0 -0.579998 2.642579 0.091449 16 1 0 0.466877 1.184128 0.289967 17 6 0 -0.331141 -1.349482 0.203373 18 1 0 0.622072 -0.830944 0.232770 19 1 0 -0.235007 -2.421563 0.263678 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8714662 0.2985267 0.2732140 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 307.2154577277 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995697 0.091688 -0.000421 -0.013476 Ang= 10.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.154083057593E-01 A.U. after 17 cycles NFock= 16 Conv=0.91D-08 -V/T= 0.9995 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 0.000208718 -0.000202154 0.000080968 2 6 -0.000225416 -0.000078284 -0.000069603 3 6 0.002001944 -0.001041113 0.000015674 4 6 0.000662878 0.000321467 0.000254668 5 6 -0.000175112 -0.000060293 -0.000009461 6 6 0.000072602 0.000219838 -0.000047429 7 1 0.000018239 0.000010065 0.000002865 8 1 -0.000010059 0.000014932 -0.000008173 9 1 0.000007621 -0.000010156 0.000009363 10 1 0.000006101 -0.000001112 -0.000035292 11 8 0.001220266 -0.000500817 -0.000307632 12 16 -0.000471076 -0.000170899 -0.000191835 13 8 -0.000709749 0.000527977 0.000496544 14 6 -0.000172128 0.000422937 -0.000178126 15 1 -0.000316914 -0.000292614 0.000027717 16 1 0.000253497 0.000441931 -0.000140686 17 6 -0.002318746 0.000337764 0.000287764 18 1 0.000031644 -0.000001408 -0.000033408 19 1 -0.000084310 0.000061940 -0.000153918 ------------------------------------------------------------------- Cartesian Forces: Max 0.002318746 RMS 0.000520004 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 0.002356437 RMS 0.000423529 Search for a saddle point. Step number 44 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 34 35 36 37 38 39 40 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00122 0.00016 0.00188 0.00444 0.00827 Eigenvalues --- 0.01034 0.01627 0.01934 0.02032 0.02294 Eigenvalues --- 0.02314 0.02499 0.02858 0.03015 0.03335 Eigenvalues --- 0.04233 0.04505 0.06826 0.08013 0.09448 Eigenvalues --- 0.10352 0.10665 0.10942 0.11148 0.11207 Eigenvalues --- 0.11987 0.14208 0.14855 0.14983 0.16658 Eigenvalues --- 0.17129 0.22851 0.26086 0.26268 0.26490 Eigenvalues --- 0.26678 0.27503 0.27628 0.27855 0.28067 Eigenvalues --- 0.37696 0.40162 0.40575 0.43864 0.45931 Eigenvalues --- 0.51263 0.63960 0.66137 0.69689 0.73633 Eigenvalues --- 2.23488 Eigenvectors required to have negative eigenvalues: D37 D36 D38 D16 D15 1 0.50192 0.49966 0.44094 -0.19610 -0.18468 D14 D13 D10 R14 D12 1 -0.18399 -0.17257 0.14160 0.14023 0.13463 RFO step: Lambda0=4.088303611D-05 Lambda=-6.81136816D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06707099 RMS(Int)= 0.00615371 Iteration 2 RMS(Cart)= 0.00714960 RMS(Int)= 0.00004784 Iteration 3 RMS(Cart)= 0.00009362 RMS(Int)= 0.00000979 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54584 -0.00031 0.00000 -0.00037 -0.00037 2.54547 R2 2.75530 0.00001 0.00000 0.00030 0.00031 2.75561 R3 2.05661 -0.00002 0.00000 -0.00007 -0.00007 2.05653 R4 2.78315 0.00012 0.00000 0.00064 0.00064 2.78378 R5 2.05922 -0.00002 0.00000 -0.00003 -0.00003 2.05919 R6 2.80994 0.00079 0.00000 0.00062 0.00061 2.81055 R7 2.54192 -0.00236 0.00000 -0.00234 -0.00234 2.53958 R8 2.78273 0.00016 0.00000 0.00079 0.00078 2.78351 R9 2.53835 0.00019 0.00000 -0.00036 -0.00036 2.53799 R10 2.54572 -0.00017 0.00000 -0.00029 -0.00028 2.54544 R11 2.05904 -0.00001 0.00000 0.00002 0.00002 2.05907 R12 2.05644 0.00000 0.00000 0.00000 0.00000 2.05645 R13 2.66007 -0.00123 0.00000 -0.00191 -0.00191 2.65817 R14 6.27028 0.00007 0.00000 0.01144 0.01144 6.28172 R15 2.65400 -0.00101 0.00000 -0.00137 -0.00137 2.65262 R16 2.03721 -0.00023 0.00000 0.00008 0.00008 2.03729 R17 2.05380 0.00014 0.00000 -0.00051 -0.00051 2.05330 R18 2.05134 0.00003 0.00000 0.00037 0.00037 2.05172 R19 2.03726 -0.00011 0.00000 0.00005 0.00005 2.03731 A1 2.10670 -0.00003 0.00000 -0.00029 -0.00030 2.10640 A2 2.12933 0.00001 0.00000 0.00025 0.00026 2.12958 A3 2.04716 0.00002 0.00000 0.00004 0.00004 2.04721 A4 2.13116 0.00012 0.00000 0.00016 0.00013 2.13129 A5 2.12108 -0.00007 0.00000 0.00009 0.00010 2.12118 A6 2.03094 -0.00006 0.00000 -0.00025 -0.00023 2.03070 A7 2.04407 0.00003 0.00000 -0.00016 -0.00020 2.04387 A8 2.10230 -0.00069 0.00000 -0.00070 -0.00068 2.10162 A9 2.13680 0.00066 0.00000 0.00086 0.00088 2.13768 A10 2.04609 -0.00047 0.00000 -0.00118 -0.00122 2.04486 A11 2.13156 0.00164 0.00000 0.00358 0.00360 2.13516 A12 2.10550 -0.00117 0.00000 -0.00238 -0.00236 2.10314 A13 2.13054 0.00028 0.00000 0.00051 0.00048 2.13102 A14 2.03096 -0.00015 0.00000 -0.00025 -0.00024 2.03072 A15 2.12168 -0.00014 0.00000 -0.00026 -0.00024 2.12144 A16 2.10618 0.00006 0.00000 -0.00004 -0.00005 2.10613 A17 2.04726 -0.00002 0.00000 -0.00001 -0.00001 2.04726 A18 2.12974 -0.00004 0.00000 0.00006 0.00006 2.12980 A19 2.83506 -0.00035 0.00000 -0.05873 -0.05873 2.77633 A20 2.42342 -0.00023 0.00000 0.00241 0.00241 2.42583 A21 2.13638 0.00049 0.00000 0.00508 0.00507 2.14145 A22 2.16366 -0.00058 0.00000 -0.00284 -0.00284 2.16082 A23 2.14570 0.00050 0.00000 0.00419 0.00419 2.14988 A24 1.97862 0.00008 0.00000 -0.00197 -0.00197 1.97665 A25 0.09213 -0.00003 0.00000 -0.00059 -0.00059 0.09154 A26 1.97383 0.00008 0.00000 -0.00135 -0.00135 1.97248 A27 2.14895 0.00006 0.00000 0.00078 0.00078 2.14973 A28 2.15713 -0.00009 0.00000 0.00014 0.00014 2.15727 A29 1.97709 0.00003 0.00000 -0.00092 -0.00092 1.97618 D1 -0.00363 0.00002 0.00000 -0.00067 -0.00067 -0.00429 D2 -3.14060 0.00001 0.00000 -0.00047 -0.00046 -3.14107 D3 3.13754 0.00000 0.00000 -0.00029 -0.00029 3.13725 D4 0.00056 -0.00001 0.00000 -0.00009 -0.00009 0.00048 D5 -0.01796 -0.00001 0.00000 -0.00728 -0.00728 -0.02524 D6 3.12440 -0.00003 0.00000 -0.00787 -0.00787 3.11653 D7 3.12404 0.00001 0.00000 -0.00764 -0.00764 3.11640 D8 -0.01678 -0.00002 0.00000 -0.00823 -0.00823 -0.02501 D9 0.04451 -0.00002 0.00000 0.01407 0.01407 0.05858 D10 -3.09258 -0.00001 0.00000 0.01537 0.01537 -3.07721 D11 -3.10147 -0.00001 0.00000 0.01388 0.01388 -3.08760 D12 0.04462 0.00000 0.00000 0.01518 0.01518 0.05980 D13 -0.06306 0.00002 0.00000 -0.01936 -0.01936 -0.08242 D14 3.06883 0.00010 0.00000 -0.01766 -0.01765 3.05118 D15 3.07393 0.00001 0.00000 -0.02069 -0.02069 3.05324 D16 -0.07736 0.00008 0.00000 -0.01899 -0.01899 -0.09635 D17 3.13637 -0.00003 0.00000 -0.00001 -0.00001 3.13637 D18 -0.00866 0.00011 0.00000 0.00145 0.00145 -0.00722 D19 -0.00047 -0.00002 0.00000 0.00137 0.00137 0.00090 D20 3.13768 0.00012 0.00000 0.00282 0.00282 3.14050 D21 0.04526 0.00000 0.00000 0.01261 0.01261 0.05787 D22 -3.10073 0.00002 0.00000 0.01294 0.01294 -3.08779 D23 -3.08679 -0.00009 0.00000 0.01090 0.01091 -3.07588 D24 0.05041 -0.00007 0.00000 0.01123 0.01123 0.06165 D25 0.11165 -0.00002 0.00000 0.00011 0.00011 0.11176 D26 -3.13889 -0.00005 0.00000 0.00319 0.00319 -3.13570 D27 0.00275 -0.00002 0.00000 0.00038 0.00038 0.00313 D28 -3.03996 0.00006 0.00000 0.00187 0.00187 -3.03809 D29 -0.00732 0.00003 0.00000 0.00496 0.00496 -0.00236 D30 3.13432 0.00006 0.00000 0.00215 0.00215 3.13646 D31 -0.00434 -0.00001 0.00000 0.00083 0.00083 -0.00352 D32 3.13644 0.00002 0.00000 0.00145 0.00145 3.13789 D33 -3.14132 -0.00003 0.00000 0.00048 0.00048 -3.14084 D34 -0.00053 -0.00001 0.00000 0.00111 0.00111 0.00057 D35 -1.87376 -0.00012 0.00000 0.15810 0.15810 -1.71566 D36 2.43151 -0.00004 0.00000 0.09794 0.09794 2.52946 D37 -0.61169 0.00003 0.00000 0.09526 0.09526 -0.51643 D38 -2.15025 0.00006 0.00000 0.08904 0.08904 -2.06121 Item Value Threshold Converged? Maximum Force 0.002356 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.415541 0.001800 NO RMS Displacement 0.069344 0.001200 NO Predicted change in Energy=-1.383553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.143232 1.614132 0.974951 2 6 0 -1.872920 1.185320 1.104784 3 6 0 -0.719435 2.067705 0.857937 4 6 0 -1.011258 3.488607 0.529488 5 6 0 -2.426609 3.865888 0.374308 6 6 0 -3.428046 2.989907 0.584444 7 1 0 -3.994193 0.959772 1.153862 8 1 0 -1.644308 0.160282 1.395341 9 1 0 -2.623080 4.897248 0.082847 10 1 0 -4.473448 3.270790 0.472753 11 8 0 3.189627 3.626203 0.426609 12 16 0 4.557239 3.674889 0.101168 13 8 0 5.473380 3.007632 -0.726991 14 6 0 -0.041392 4.406429 0.385486 15 1 0 -0.226069 5.442823 0.152993 16 1 0 1.015086 4.177333 0.494916 17 6 0 0.533012 1.585166 0.925507 18 1 0 1.414432 2.193565 0.747345 19 1 0 0.765247 0.559466 1.162787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347007 0.000000 3 C 2.468645 1.473114 0.000000 4 C 2.873570 2.525581 1.487280 0.000000 5 C 2.438181 2.832951 2.526222 1.472970 0.000000 6 C 1.458208 2.438381 2.874339 2.468317 1.346988 7 H 1.088270 2.133795 3.469745 3.960146 3.392718 8 H 2.130066 1.089675 2.186883 3.496885 3.922502 9 H 3.441695 3.922436 3.497276 2.186716 1.089612 10 H 2.183162 3.392844 3.960858 3.469499 2.133866 11 O 6.667399 5.661026 4.230334 4.204397 5.621591 12 S 8.019193 6.967937 5.567677 5.588051 6.991796 13 O 8.892943 7.787448 6.461147 6.622734 8.022424 14 C 4.214950 3.774577 2.480440 1.343046 2.445724 15 H 4.883066 4.663085 3.483070 2.139446 2.716262 16 H 4.908365 4.202935 2.755155 2.140470 3.457862 17 C 3.676690 2.445512 1.343887 2.482879 3.776886 18 H 4.599983 3.457022 2.140434 2.758363 4.205878 19 H 4.052629 2.712007 2.138223 3.483806 4.662839 6 7 8 9 10 6 C 0.000000 7 H 2.183165 0.000000 8 H 3.441810 2.493884 0.000000 9 H 2.130146 4.304736 5.011934 0.000000 10 H 1.088226 2.456501 4.304703 2.494245 0.000000 11 O 6.650066 7.697144 6.026439 5.959974 7.671452 12 S 8.029167 9.033660 7.244758 7.283644 9.047357 13 O 8.997531 9.867435 7.954443 8.353391 10.022376 14 C 3.676349 5.300423 4.649614 2.645298 4.576069 15 H 4.056551 5.941233 5.608928 2.459315 4.781235 16 H 4.599937 5.989975 4.901004 3.731532 5.562942 17 C 4.216586 4.575899 2.644194 4.651976 5.301977 18 H 4.910223 5.562439 3.729614 4.904382 5.991906 19 H 4.881109 4.776253 2.453443 5.609223 5.938968 11 12 13 14 15 11 O 0.000000 12 S 1.406643 0.000000 13 O 2.632290 1.403708 0.000000 14 C 3.324143 4.665125 5.797150 0.000000 15 H 3.878396 5.099834 6.260052 1.078087 0.000000 16 H 2.244334 3.599212 4.768400 1.086558 1.805227 17 C 3.387083 4.608782 5.400129 2.929349 4.006807 18 H 2.303615 3.533992 4.394478 2.673412 3.688113 19 H 3.977996 5.021165 5.633054 4.006743 5.084247 16 17 18 19 16 H 0.000000 17 C 2.671541 0.000000 18 H 2.039248 1.085722 0.000000 19 H 3.687470 1.078098 1.806741 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 -4.004277 -0.817294 -0.098438 2 6 0 -2.827083 -1.453544 0.055924 3 6 0 -1.544862 -0.729407 0.095890 4 6 0 -1.603027 0.755483 0.034903 5 6 0 -2.926839 1.368817 -0.167545 6 6 0 -4.054264 0.634251 -0.228402 7 1 0 -4.950289 -1.354215 -0.131721 8 1 0 -2.773649 -2.537494 0.153841 9 1 0 -2.947695 2.454110 -0.262192 10 1 0 -5.032102 1.088877 -0.374632 11 8 0 2.560982 0.259908 0.338843 12 16 0 3.951565 0.156578 0.153783 13 8 0 4.861413 -0.478464 -0.706038 14 6 0 -0.508871 1.523238 0.165852 15 1 0 -0.524408 2.600643 0.130796 16 1 0 0.487065 1.117577 0.321277 17 6 0 -0.385090 -1.403473 0.177114 18 1 0 0.584650 -0.915991 0.204623 19 1 0 -0.321892 -2.478728 0.223254 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8943520 0.2948251 0.2712937 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 306.8606983189 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.015904 0.000390 0.002684 Ang= -1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.154175099223E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9995 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 0.000068237 -0.000056670 0.000062499 2 6 -0.000075044 -0.000042254 -0.000048584 3 6 0.000704022 -0.000352163 -0.000090123 4 6 0.000329164 -0.000003419 0.000135433 5 6 -0.000074062 -0.000014473 0.000028976 6 6 0.000020717 0.000063727 -0.000045382 7 1 0.000005534 -0.000000668 -0.000016460 8 1 -0.000006457 -0.000000185 -0.000039918 9 1 0.000001879 0.000002024 0.000025940 10 1 0.000002422 0.000004184 0.000011620 11 8 0.000248606 -0.000426004 -0.000172322 12 16 -0.000122390 0.000106324 -0.000087413 13 8 -0.000267763 0.000110922 0.000251237 14 6 0.000029197 0.000477404 0.000042300 15 1 -0.000234914 -0.000182794 -0.000130234 16 1 0.000126112 0.000117822 -0.000048664 17 6 -0.000730809 0.000159262 0.000200677 18 1 0.000016989 0.000006546 -0.000017429 19 1 -0.000041442 0.000030416 -0.000062151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730809 RMS 0.000197398 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 0.000768240 RMS 0.000136088 Search for a saddle point. Step number 45 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 34 36 37 38 39 40 42 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00026 0.00017 0.00180 0.00402 0.00817 Eigenvalues --- 0.01030 0.01619 0.01932 0.02023 0.02288 Eigenvalues --- 0.02314 0.02488 0.02857 0.03015 0.03328 Eigenvalues --- 0.04234 0.04511 0.06815 0.08016 0.09449 Eigenvalues --- 0.10353 0.10667 0.10942 0.11148 0.11207 Eigenvalues --- 0.12012 0.14200 0.14854 0.14982 0.16656 Eigenvalues --- 0.17134 0.22894 0.26089 0.26268 0.26491 Eigenvalues --- 0.26682 0.27504 0.27629 0.27855 0.28067 Eigenvalues --- 0.37738 0.40174 0.40580 0.43882 0.45930 Eigenvalues --- 0.51270 0.63957 0.66162 0.69689 0.73639 Eigenvalues --- 2.23670 Eigenvectors required to have negative eigenvalues: D36 D37 D38 D16 D15 1 0.52489 0.51335 0.45437 -0.17798 -0.16877 D14 D13 D10 D12 R14 1 -0.16672 -0.15751 0.12860 0.12231 0.12221 RFO step: Lambda0=3.799699693D-05 Lambda=-1.16697040D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08552855 RMS(Int)= 0.01071140 Iteration 2 RMS(Cart)= 0.01334388 RMS(Int)= 0.00019650 Iteration 3 RMS(Cart)= 0.00036808 RMS(Int)= 0.00004459 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00004459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54547 -0.00009 0.00000 0.00039 0.00041 2.54589 R2 2.75561 0.00002 0.00000 0.00006 0.00011 2.75572 R3 2.05653 -0.00001 0.00000 0.00003 0.00003 2.05656 R4 2.78378 0.00004 0.00000 -0.00055 -0.00057 2.78321 R5 2.05919 -0.00001 0.00000 -0.00007 -0.00007 2.05912 R6 2.81055 0.00021 0.00000 -0.00048 -0.00052 2.81003 R7 2.53958 -0.00077 0.00000 0.00174 0.00174 2.54131 R8 2.78351 0.00006 0.00000 -0.00087 -0.00089 2.78262 R9 2.53799 0.00000 0.00000 0.00011 0.00011 2.53810 R10 2.54544 -0.00005 0.00000 0.00031 0.00033 2.54577 R11 2.05907 -0.00001 0.00000 -0.00014 -0.00014 2.05893 R12 2.05645 0.00000 0.00000 0.00001 0.00001 2.05645 R13 2.65817 -0.00041 0.00000 0.00110 0.00110 2.65927 R14 6.28172 -0.00009 0.00000 0.01432 0.01432 6.29604 R15 2.65262 -0.00038 0.00000 0.00099 0.00099 2.65361 R16 2.03729 -0.00011 0.00000 -0.00020 -0.00020 2.03709 R17 2.05330 0.00009 0.00000 0.00021 0.00021 2.05351 R18 2.05172 0.00002 0.00000 0.00029 0.00029 2.05201 R19 2.03731 -0.00005 0.00000 -0.00001 -0.00001 2.03730 A1 2.10640 0.00000 0.00000 0.00021 0.00016 2.10656 A2 2.12958 0.00000 0.00000 -0.00012 -0.00009 2.12949 A3 2.04721 0.00000 0.00000 -0.00009 -0.00007 2.04714 A4 2.13129 0.00003 0.00000 -0.00087 -0.00099 2.13030 A5 2.12118 -0.00002 0.00000 0.00038 0.00043 2.12162 A6 2.03070 -0.00001 0.00000 0.00048 0.00054 2.03125 A7 2.04387 0.00000 0.00000 -0.00117 -0.00137 2.04250 A8 2.10162 -0.00019 0.00000 0.00160 0.00170 2.10332 A9 2.13768 0.00019 0.00000 -0.00045 -0.00035 2.13733 A10 2.04486 -0.00011 0.00000 0.00047 0.00027 2.04513 A11 2.13516 0.00037 0.00000 -0.00415 -0.00405 2.13110 A12 2.10314 -0.00026 0.00000 0.00366 0.00376 2.10690 A13 2.13102 0.00007 0.00000 -0.00142 -0.00153 2.12949 A14 2.03072 -0.00004 0.00000 0.00058 0.00064 2.03136 A15 2.12144 -0.00003 0.00000 0.00082 0.00088 2.12232 A16 2.10613 0.00001 0.00000 -0.00006 -0.00010 2.10603 A17 2.04726 -0.00001 0.00000 0.00001 0.00003 2.04729 A18 2.12980 -0.00001 0.00000 0.00005 0.00007 2.12987 A19 2.77633 -0.00020 0.00000 -0.05779 -0.05779 2.71853 A20 2.42583 -0.00013 0.00000 -0.00005 -0.00005 2.42578 A21 2.14145 -0.00015 0.00000 -0.00215 -0.00216 2.13929 A22 2.16082 -0.00009 0.00000 0.00349 0.00349 2.16431 A23 2.14988 -0.00014 0.00000 -0.00414 -0.00413 2.14575 A24 1.97665 0.00023 0.00000 -0.00105 -0.00104 1.97562 A25 0.09154 0.00001 0.00000 -0.00136 -0.00135 0.09019 A26 1.97248 0.00022 0.00000 0.00064 0.00063 1.97311 A27 2.14973 0.00002 0.00000 0.00035 0.00035 2.15008 A28 2.15727 -0.00004 0.00000 -0.00064 -0.00064 2.15663 A29 1.97618 0.00002 0.00000 0.00029 0.00029 1.97646 D1 -0.00429 0.00001 0.00000 -0.00266 -0.00267 -0.00697 D2 -3.14107 0.00000 0.00000 -0.00019 -0.00021 -3.14127 D3 3.13725 0.00000 0.00000 -0.00198 -0.00198 3.13527 D4 0.00048 0.00000 0.00000 0.00049 0.00049 0.00096 D5 -0.02524 0.00001 0.00000 -0.01367 -0.01366 -0.03890 D6 3.11653 0.00000 0.00000 -0.01333 -0.01332 3.10321 D7 3.11640 0.00002 0.00000 -0.01432 -0.01433 3.10208 D8 -0.02501 0.00001 0.00000 -0.01398 -0.01398 -0.03900 D9 0.05858 -0.00004 0.00000 0.03045 0.03043 0.08901 D10 -3.07721 -0.00004 0.00000 0.03403 0.03402 -3.04319 D11 -3.08760 -0.00003 0.00000 0.02809 0.02808 -3.05951 D12 0.05980 -0.00004 0.00000 0.03168 0.03167 0.09147 D13 -0.08242 0.00005 0.00000 -0.04165 -0.04166 -0.12407 D14 3.05118 0.00010 0.00000 -0.04466 -0.04465 3.00652 D15 3.05324 0.00005 0.00000 -0.04530 -0.04531 3.00792 D16 -0.09635 0.00010 0.00000 -0.04831 -0.04831 -0.14466 D17 3.13637 -0.00001 0.00000 -0.00165 -0.00165 3.13471 D18 -0.00722 0.00005 0.00000 -0.00428 -0.00428 -0.01150 D19 0.00090 -0.00001 0.00000 0.00214 0.00214 0.00304 D20 3.14050 0.00005 0.00000 -0.00049 -0.00049 3.14001 D21 0.05787 -0.00002 0.00000 0.02784 0.02783 0.08570 D22 -3.08779 -0.00001 0.00000 0.02589 0.02589 -3.06190 D23 -3.07588 -0.00007 0.00000 0.03083 0.03083 -3.04505 D24 0.06165 -0.00006 0.00000 0.02888 0.02888 0.09053 D25 0.11176 -0.00002 0.00000 -0.00172 -0.00173 0.11003 D26 -3.13570 -0.00014 0.00000 0.00190 0.00190 -3.13380 D27 0.00313 -0.00001 0.00000 -0.00009 -0.00009 0.00304 D28 -3.03809 0.00004 0.00000 -0.00484 -0.00485 -3.04294 D29 -0.00236 -0.00009 0.00000 -0.00122 -0.00122 -0.00358 D30 3.13646 0.00004 0.00000 -0.00321 -0.00321 3.13326 D31 -0.00352 -0.00001 0.00000 0.00011 0.00012 -0.00339 D32 3.13789 0.00000 0.00000 -0.00024 -0.00024 3.13765 D33 -3.14084 -0.00002 0.00000 0.00216 0.00217 -3.13867 D34 0.00057 -0.00001 0.00000 0.00180 0.00181 0.00238 D35 -1.71566 -0.00011 0.00000 0.16048 0.16048 -1.55518 D36 2.52946 -0.00006 0.00000 0.19497 0.19497 2.72442 D37 -0.51643 0.00006 0.00000 0.19143 0.19143 -0.32499 D38 -2.06121 0.00006 0.00000 0.17390 0.17390 -1.88731 Item Value Threshold Converged? Maximum Force 0.000768 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.595307 0.001800 NO RMS Displacement 0.089169 0.001200 NO Predicted change in Energy= 1.553777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.163997 1.642963 1.015998 2 6 0 -1.900415 1.194289 1.146649 3 6 0 -0.734536 2.044736 0.852297 4 6 0 -1.004206 3.467178 0.513014 5 6 0 -2.412350 3.862764 0.343040 6 6 0 -3.427445 3.009441 0.580260 7 1 0 -4.025009 1.012086 1.228163 8 1 0 -1.687447 0.176034 1.470860 9 1 0 -2.591788 4.887603 0.019624 10 1 0 -4.468339 3.302508 0.458224 11 8 0 3.204951 3.525939 0.468476 12 16 0 4.578164 3.674390 0.199158 13 8 0 5.507398 3.322655 -0.793146 14 6 0 -0.017310 4.367941 0.376678 15 1 0 -0.178020 5.406917 0.138475 16 1 0 1.032716 4.117529 0.501549 17 6 0 0.508899 1.533492 0.883938 18 1 0 1.397875 2.118659 0.668468 19 1 0 0.724890 0.506034 1.128807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347226 0.000000 3 C 2.467893 1.472813 0.000000 4 C 2.871489 2.524026 1.487002 0.000000 5 C 2.438312 2.833483 2.525793 1.472498 0.000000 6 C 1.458264 2.438728 2.873398 2.467009 1.347165 7 H 1.088284 2.133950 3.469129 3.957798 3.392709 8 H 2.130487 1.089638 2.186940 3.495128 3.922938 9 H 3.442074 3.922850 3.496373 2.186654 1.089537 10 H 2.183234 3.393045 3.959617 3.468478 2.134068 11 O 6.663998 5.653430 4.226209 4.209803 5.628788 12 S 8.045804 7.001472 5.595278 5.595024 6.994532 13 O 9.015955 7.947857 6.580448 6.642885 8.019043 14 C 4.211398 3.769749 2.477480 1.343103 2.447969 15 H 4.884000 4.661469 3.481883 2.141366 2.723690 16 H 4.899034 4.191031 2.746393 2.138256 3.458108 17 C 3.676899 2.447216 1.344806 2.483187 3.775153 18 H 4.599754 3.458589 2.141597 2.759106 4.203050 19 H 4.053243 2.714082 2.138689 3.483870 4.661261 6 7 8 9 10 6 C 0.000000 7 H 2.183182 0.000000 8 H 3.442231 2.494410 0.000000 9 H 2.130758 4.305150 5.012265 0.000000 10 H 1.088229 2.456701 4.305070 2.495264 0.000000 11 O 6.653416 7.692132 6.013502 5.971414 7.676549 12 S 8.042212 9.064286 7.287908 7.274086 9.057849 13 O 9.045207 10.014549 8.172683 8.288937 10.053938 14 C 3.676410 5.296078 4.643132 2.650562 4.577495 15 H 4.062245 5.941488 5.604976 2.471860 4.789323 16 H 4.596422 5.979325 4.886127 3.736616 5.561272 17 C 4.214908 4.576754 2.647849 4.648802 5.299392 18 H 4.907646 5.562862 3.733208 4.899538 5.988170 19 H 4.879533 4.777814 2.458714 5.606139 5.936294 11 12 13 14 15 11 O 0.000000 12 S 1.407225 0.000000 13 O 2.633301 1.404230 0.000000 14 C 3.331719 4.650903 5.743126 0.000000 15 H 3.884774 5.062274 6.126666 1.077980 0.000000 16 H 2.251594 3.585807 4.725551 1.086670 1.805609 17 C 3.378040 4.648794 5.567648 2.927167 4.003872 18 H 2.299121 3.571384 4.524831 2.673417 3.684695 19 H 3.963151 5.074489 5.873639 4.003858 5.080813 16 17 18 19 16 H 0.000000 17 C 2.664180 0.000000 18 H 2.038795 1.085876 0.000000 19 H 3.678465 1.078092 1.807036 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 -4.039943 -0.755044 -0.073584 2 6 0 -2.878745 -1.427299 0.047701 3 6 0 -1.575286 -0.741622 0.052053 4 6 0 -1.593840 0.745148 0.033444 5 6 0 -2.900327 1.399220 -0.149673 6 6 0 -4.049491 0.697852 -0.198238 7 1 0 -5.002372 -1.262992 -0.082511 8 1 0 -2.855210 -2.512643 0.141424 9 1 0 -2.890046 2.485084 -0.238459 10 1 0 -5.015559 1.181180 -0.329949 11 8 0 2.555899 0.103627 0.334364 12 16 0 3.957800 0.074050 0.215692 13 8 0 4.933342 -0.204543 -0.755166 14 6 0 -0.477030 1.474926 0.188637 15 1 0 -0.456053 2.552700 0.187212 16 1 0 0.503910 1.030457 0.333751 17 6 0 -0.431663 -1.449115 0.061207 18 1 0 0.551954 -0.989097 0.058475 19 1 0 -0.397403 -2.526559 0.076117 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9561115 0.2915064 0.2693261 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 306.6319136340 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999669 -0.025609 0.000539 0.002410 Ang= -2.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.153771276465E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9995 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 0.000214896 -0.000176651 0.000134332 2 6 -0.000295166 -0.000119534 -0.000085496 3 6 0.001765196 -0.001025405 -0.000158771 4 6 0.000854602 0.000279659 0.000105559 5 6 -0.000264264 -0.000056242 0.000061491 6 6 0.000092951 0.000200601 -0.000087569 7 1 0.000018853 0.000000577 -0.000043983 8 1 -0.000017309 0.000013845 -0.000064273 9 1 0.000010532 -0.000013030 0.000009034 10 1 0.000012221 0.000013377 0.000042892 11 8 0.000801083 -0.000218006 -0.000419574 12 16 -0.000331263 -0.000114761 -0.000267793 13 8 -0.000657908 0.000163328 0.000628999 14 6 0.000008168 0.000549853 0.000175434 15 1 -0.000421345 -0.000327930 -0.000205385 16 1 0.000210327 0.000300818 -0.000114686 17 6 -0.001906416 0.000479643 0.000407798 18 1 -0.000036479 -0.000023514 -0.000008396 19 1 -0.000058678 0.000073371 -0.000109613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906416 RMS 0.000461427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002045173 RMS 0.000346716 Search for a saddle point. Step number 46 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 38 42 43 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00056 0.00006 0.00179 0.00443 0.00811 Eigenvalues --- 0.01027 0.01618 0.01929 0.02011 0.02277 Eigenvalues --- 0.02314 0.02472 0.02854 0.03015 0.03327 Eigenvalues --- 0.04239 0.04520 0.06817 0.08018 0.09443 Eigenvalues --- 0.10354 0.10670 0.10942 0.11148 0.11207 Eigenvalues --- 0.12027 0.14188 0.14854 0.14975 0.16644 Eigenvalues --- 0.17141 0.22946 0.26096 0.26266 0.26493 Eigenvalues --- 0.26687 0.27506 0.27629 0.27854 0.28067 Eigenvalues --- 0.37798 0.40187 0.40585 0.43897 0.45929 Eigenvalues --- 0.51280 0.63947 0.66195 0.69686 0.73651 Eigenvalues --- 2.24034 Eigenvectors required to have negative eigenvalues: D35 D36 D37 D38 A19 1 -0.66086 0.45899 0.36340 0.26956 0.23873 R14 D28 D25 A25 D16 1 -0.16640 -0.11766 -0.10325 -0.08679 -0.06593 RFO step: Lambda0=1.265134320D-05 Lambda=-8.90444807D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09200608 RMS(Int)= 0.01246721 Iteration 2 RMS(Cart)= 0.02157723 RMS(Int)= 0.00080002 Iteration 3 RMS(Cart)= 0.00106315 RMS(Int)= 0.00008566 Iteration 4 RMS(Cart)= 0.00000321 RMS(Int)= 0.00008562 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54589 -0.00030 0.00000 -0.00060 -0.00056 2.54533 R2 2.75572 0.00003 0.00000 -0.00020 -0.00011 2.75561 R3 2.05656 -0.00002 0.00000 -0.00004 -0.00004 2.05652 R4 2.78321 0.00017 0.00000 0.00088 0.00083 2.78404 R5 2.05912 -0.00004 0.00000 0.00010 0.00010 2.05922 R6 2.81003 0.00067 0.00000 0.00082 0.00073 2.81075 R7 2.54131 -0.00205 0.00000 -0.00268 -0.00268 2.53863 R8 2.78262 0.00020 0.00000 0.00120 0.00116 2.78378 R9 2.53810 -0.00003 0.00000 0.00003 0.00003 2.53813 R10 2.54577 -0.00017 0.00000 -0.00048 -0.00043 2.54534 R11 2.05893 -0.00002 0.00000 0.00019 0.00019 2.05911 R12 2.05645 -0.00001 0.00000 -0.00001 -0.00001 2.05645 R13 2.65927 -0.00103 0.00000 -0.00173 -0.00173 2.65754 R14 6.29604 -0.00014 0.00000 -0.02504 -0.02504 6.27100 R15 2.65361 -0.00092 0.00000 -0.00157 -0.00157 2.65204 R16 2.03709 -0.00021 0.00000 0.00003 0.00003 2.03711 R17 2.05351 0.00012 0.00000 -0.00012 -0.00012 2.05339 R18 2.05201 -0.00004 0.00000 -0.00021 -0.00021 2.05180 R19 2.03730 -0.00011 0.00000 -0.00003 -0.00003 2.03727 A1 2.10656 0.00000 0.00000 -0.00014 -0.00023 2.10632 A2 2.12949 0.00000 0.00000 0.00008 0.00012 2.12961 A3 2.04714 0.00000 0.00000 0.00006 0.00011 2.04725 A4 2.13030 0.00009 0.00000 0.00162 0.00138 2.13168 A5 2.12162 -0.00005 0.00000 -0.00074 -0.00062 2.12099 A6 2.03125 -0.00003 0.00000 -0.00086 -0.00074 2.03050 A7 2.04250 0.00003 0.00000 0.00202 0.00163 2.04413 A8 2.10332 -0.00049 0.00000 -0.00265 -0.00247 2.10085 A9 2.13733 0.00046 0.00000 0.00068 0.00086 2.13819 A10 2.04513 -0.00039 0.00000 0.00004 -0.00034 2.04480 A11 2.13110 0.00123 0.00000 0.00536 0.00554 2.13664 A12 2.10690 -0.00083 0.00000 -0.00536 -0.00517 2.10172 A13 2.12949 0.00022 0.00000 0.00224 0.00202 2.13151 A14 2.03136 -0.00012 0.00000 -0.00093 -0.00082 2.03054 A15 2.12232 -0.00010 0.00000 -0.00129 -0.00119 2.12113 A16 2.10603 0.00007 0.00000 0.00017 0.00009 2.10612 A17 2.04729 -0.00003 0.00000 -0.00005 -0.00001 2.04728 A18 2.12987 -0.00004 0.00000 -0.00012 -0.00008 2.12979 A19 2.71853 -0.00006 0.00000 0.06449 0.06449 2.78302 A20 2.42578 -0.00020 0.00000 0.00046 0.00046 2.42624 A21 2.13929 0.00010 0.00000 0.00215 0.00214 2.14143 A22 2.16431 -0.00040 0.00000 -0.00473 -0.00473 2.15958 A23 2.14575 0.00012 0.00000 0.00471 0.00471 2.15047 A24 1.97562 0.00028 0.00000 0.00233 0.00234 1.97796 A25 0.09019 0.00002 0.00000 0.00059 0.00061 0.09080 A26 1.97311 0.00028 0.00000 0.00003 0.00002 1.97313 A27 2.15008 0.00002 0.00000 -0.00023 -0.00023 2.14985 A28 2.15663 -0.00004 0.00000 0.00058 0.00058 2.15721 A29 1.97646 0.00002 0.00000 -0.00034 -0.00034 1.97612 D1 -0.00697 0.00002 0.00000 0.00374 0.00372 -0.00324 D2 -3.14127 0.00000 0.00000 0.00090 0.00087 -3.14040 D3 3.13527 0.00001 0.00000 0.00247 0.00247 3.13774 D4 0.00096 -0.00002 0.00000 -0.00037 -0.00038 0.00058 D5 -0.03890 0.00003 0.00000 0.01909 0.01910 -0.01980 D6 3.10321 0.00001 0.00000 0.01861 0.01862 3.12184 D7 3.10208 0.00005 0.00000 0.02030 0.02030 3.12238 D8 -0.03900 0.00002 0.00000 0.01982 0.01982 -0.01918 D9 0.08901 -0.00007 0.00000 -0.04224 -0.04227 0.04673 D10 -3.04319 -0.00009 0.00000 -0.04682 -0.04685 -3.09004 D11 -3.05951 -0.00005 0.00000 -0.03954 -0.03956 -3.09908 D12 0.09147 -0.00007 0.00000 -0.04412 -0.04413 0.04734 D13 -0.12407 0.00010 0.00000 0.05774 0.05771 -0.06636 D14 3.00652 0.00016 0.00000 0.06137 0.06136 3.06788 D15 3.00792 0.00011 0.00000 0.06239 0.06237 3.07030 D16 -0.14466 0.00017 0.00000 0.06602 0.06602 -0.07865 D17 3.13471 -0.00001 0.00000 0.00131 0.00131 3.13602 D18 -0.01150 0.00009 0.00000 0.00547 0.00546 -0.00604 D19 0.00304 -0.00002 0.00000 -0.00353 -0.00352 -0.00048 D20 3.14001 0.00007 0.00000 0.00063 0.00063 3.14065 D21 0.08570 -0.00003 0.00000 -0.03836 -0.03838 0.04733 D22 -3.06190 -0.00002 0.00000 -0.03592 -0.03592 -3.09782 D23 -3.04505 -0.00010 0.00000 -0.04201 -0.04202 -3.08707 D24 0.09053 -0.00009 0.00000 -0.03957 -0.03956 0.05097 D25 0.11003 0.00004 0.00000 0.00060 0.00058 0.11061 D26 -3.13380 -0.00019 0.00000 -0.00240 -0.00240 -3.13620 D27 0.00304 0.00001 0.00000 -0.00012 -0.00012 0.00293 D28 -3.04294 0.00010 0.00000 0.00439 0.00438 -3.03856 D29 -0.00358 -0.00013 0.00000 0.00139 0.00139 -0.00219 D30 3.13326 0.00007 0.00000 0.00367 0.00368 3.13694 D31 -0.00339 -0.00004 0.00000 -0.00046 -0.00044 -0.00384 D32 3.13765 -0.00002 0.00000 0.00005 0.00006 3.13771 D33 -3.13867 -0.00006 0.00000 -0.00303 -0.00302 3.14149 D34 0.00238 -0.00003 0.00000 -0.00252 -0.00252 -0.00014 D35 -1.55518 -0.00007 0.00000 -0.17252 -0.17252 -1.72770 D36 2.72442 -0.00011 0.00000 -0.24219 -0.24219 2.48224 D37 -0.32499 0.00013 0.00000 -0.23910 -0.23910 -0.56409 D38 -1.88731 0.00008 0.00000 -0.21392 -0.21392 -2.10123 Item Value Threshold Converged? Maximum Force 0.002045 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.691633 0.001800 NO RMS Displacement 0.107202 0.001200 NO Predicted change in Energy=-4.716337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.138655 1.608360 0.961833 2 6 0 -1.867473 1.182660 1.092568 3 6 0 -0.715627 2.071759 0.861867 4 6 0 -1.010549 3.492192 0.533674 5 6 0 -2.427098 3.867363 0.383006 6 6 0 -3.426564 2.987341 0.585161 7 1 0 -3.988056 0.948974 1.129297 8 1 0 -1.636661 0.155090 1.372305 9 1 0 -2.626181 4.900910 0.101134 10 1 0 -4.472608 3.267162 0.476861 11 8 0 3.184067 3.642818 0.415953 12 16 0 4.548146 3.671933 0.075145 13 8 0 5.456967 2.956658 -0.719808 14 6 0 -0.043741 4.412584 0.384904 15 1 0 -0.233484 5.447883 0.152043 16 1 0 1.013990 4.187060 0.490061 17 6 0 0.537608 1.595030 0.944446 18 1 0 1.418507 2.207667 0.778367 19 1 0 0.771442 0.569713 1.181719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346928 0.000000 3 C 2.468966 1.473251 0.000000 4 C 2.874192 2.525990 1.487387 0.000000 5 C 2.438124 2.832718 2.526387 1.473114 0.000000 6 C 1.458205 2.438258 2.874724 2.468736 1.346937 7 H 1.088263 2.133737 3.470008 3.960843 3.392718 8 H 2.129898 1.089691 2.186886 3.497366 3.922304 9 H 3.441557 3.922240 3.497573 2.186742 1.089635 10 H 2.183175 3.392783 3.961328 3.469830 2.133814 11 O 6.664368 5.659350 4.227845 4.198969 5.615752 12 S 8.008212 6.956421 5.557589 5.580470 6.984769 13 O 8.861745 7.751077 6.433169 6.609597 8.012743 14 C 4.216042 3.776135 2.481609 1.343119 2.444925 15 H 4.882388 4.663329 3.483464 2.138737 2.713545 16 H 4.910878 4.206218 2.757592 2.140911 3.457565 17 C 3.676327 2.444668 1.343387 2.482891 3.777326 18 H 4.600060 3.456447 2.140087 2.758657 4.207086 19 H 4.051666 2.710632 2.137715 3.483725 4.662949 6 7 8 9 10 6 C 0.000000 7 H 2.183185 0.000000 8 H 3.441656 2.493665 0.000000 9 H 2.129939 4.304604 5.011769 0.000000 10 H 1.088226 2.456513 4.304580 2.493912 0.000000 11 O 6.645203 7.694478 6.026464 5.953224 7.666126 12 S 8.020274 9.021779 7.232057 7.278876 9.038762 13 O 8.978920 9.831503 7.908557 8.354121 10.006242 14 C 3.676264 5.301729 4.651732 2.643479 4.575512 15 H 4.054334 5.940708 5.609956 2.454948 4.778203 16 H 4.600750 5.992853 4.905210 3.729838 5.563196 17 C 4.216904 4.575280 2.642713 4.652910 5.302539 18 H 4.911205 5.562228 3.728255 4.906292 5.993219 19 H 4.880990 4.774873 2.450958 5.609881 5.939118 11 12 13 14 15 11 O 0.000000 12 S 1.406311 0.000000 13 O 2.631890 1.403397 0.000000 14 C 3.318470 4.661539 5.796369 0.000000 15 H 3.873959 5.101363 6.272763 1.077994 0.000000 16 H 2.238509 3.595521 4.766310 1.086607 1.805581 17 C 3.387696 4.599308 5.368787 2.930813 4.008362 18 H 2.303954 3.526080 4.372033 2.674816 3.690577 19 H 3.981347 5.011164 5.591731 4.008378 5.085927 16 17 18 19 16 H 0.000000 17 C 2.674327 0.000000 18 H 2.040772 1.085767 0.000000 19 H 3.690856 1.078078 1.806731 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 -3.995396 -0.826826 -0.110511 2 6 0 -2.816305 -1.457731 0.050483 3 6 0 -1.537970 -0.727512 0.106258 4 6 0 -1.601539 0.756951 0.038087 5 6 0 -2.927963 1.364519 -0.165692 6 6 0 -4.051744 0.625090 -0.233509 7 1 0 -4.938249 -1.368459 -0.154974 8 1 0 -2.758191 -2.541955 0.142712 9 1 0 -2.953811 2.450105 -0.255908 10 1 0 -5.031222 1.075907 -0.380554 11 8 0 2.560032 0.285793 0.339212 12 16 0 3.946882 0.168140 0.137925 13 8 0 4.841763 -0.521015 -0.695008 14 6 0 -0.510945 1.530892 0.162946 15 1 0 -0.533225 2.607869 0.121778 16 1 0 0.487575 1.131617 0.318678 17 6 0 -0.377520 -1.396527 0.208556 18 1 0 0.589994 -0.905361 0.248078 19 1 0 -0.311063 -2.471321 0.260056 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8778440 0.2959866 0.2720866 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 306.9589124021 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999563 0.029431 -0.000662 -0.002727 Ang= 3.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.154256370935E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9995 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 0.000018197 -0.000009264 0.000022920 2 6 -0.000020225 -0.000030725 -0.000044966 3 6 0.000100120 -0.000048144 -0.000120440 4 6 0.000218196 -0.000012718 0.000154949 5 6 -0.000036213 -0.000012765 0.000023933 6 6 0.000004858 0.000017359 -0.000024840 7 1 -0.000000217 0.000002351 0.000000177 8 1 -0.000003727 0.000001855 -0.000011121 9 1 0.000000183 0.000006796 0.000026241 10 1 0.000001890 -0.000002342 -0.000003401 11 8 -0.000029600 -0.000449723 -0.000055521 12 16 -0.000008508 0.000250522 -0.000023749 13 8 -0.000061262 -0.000019334 0.000084949 14 6 -0.000000601 0.000245304 0.000067407 15 1 -0.000150229 -0.000088487 -0.000121725 16 1 0.000067962 0.000114512 -0.000060559 17 6 -0.000097309 0.000029886 0.000101505 18 1 -0.000002644 0.000006057 0.000017535 19 1 -0.000000873 -0.000001141 -0.000033293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449723 RMS 0.000097445 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 0.000222988 RMS 0.000059793 Search for a saddle point. Step number 47 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 33 34 35 36 37 38 39 40 42 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00018 0.00004 0.00131 0.00440 0.00812 Eigenvalues --- 0.01026 0.01614 0.01927 0.02010 0.02280 Eigenvalues --- 0.02314 0.02481 0.02856 0.03014 0.03316 Eigenvalues --- 0.04231 0.04501 0.06814 0.08003 0.09434 Eigenvalues --- 0.10356 0.10673 0.10942 0.11147 0.11208 Eigenvalues --- 0.12086 0.14191 0.14854 0.14985 0.16664 Eigenvalues --- 0.17152 0.22997 0.26098 0.26268 0.26495 Eigenvalues --- 0.26691 0.27513 0.27630 0.27855 0.28067 Eigenvalues --- 0.37850 0.40201 0.40602 0.43937 0.45931 Eigenvalues --- 0.51287 0.63960 0.66224 0.69693 0.73658 Eigenvalues --- 2.23471 Eigenvectors required to have negative eigenvalues: D35 D36 D37 D38 A19 1 -0.62692 0.48224 0.38282 0.28015 0.20731 D28 D16 D14 D25 D23 1 -0.11237 -0.10165 -0.09653 -0.09217 0.08867 RFO step: Lambda0=2.924554586D-06 Lambda=-1.40852956D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07608111 RMS(Int)= 0.02874196 Iteration 2 RMS(Cart)= 0.04299268 RMS(Int)= 0.00650378 Iteration 3 RMS(Cart)= 0.00899855 RMS(Int)= 0.00021649 Iteration 4 RMS(Cart)= 0.00027472 RMS(Int)= 0.00002375 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00002375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54533 -0.00002 0.00000 -0.00026 -0.00026 2.54507 R2 2.75561 0.00001 0.00000 0.00004 0.00005 2.75565 R3 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05651 R4 2.78404 0.00002 0.00000 0.00034 0.00034 2.78438 R5 2.05922 -0.00001 0.00000 0.00002 0.00002 2.05924 R6 2.81075 0.00002 0.00000 0.00039 0.00038 2.81113 R7 2.53863 -0.00010 0.00000 -0.00133 -0.00133 2.53731 R8 2.78378 0.00003 0.00000 0.00043 0.00043 2.78421 R9 2.53813 -0.00008 0.00000 -0.00014 -0.00014 2.53799 R10 2.54534 -0.00002 0.00000 -0.00017 -0.00017 2.54517 R11 2.05911 0.00000 0.00000 0.00005 0.00005 2.05916 R12 2.05645 0.00000 0.00000 -0.00002 -0.00002 2.05642 R13 2.65754 -0.00008 0.00000 -0.00070 -0.00070 2.65684 R14 6.27100 -0.00005 0.00000 -0.00389 -0.00389 6.26711 R15 2.65204 -0.00008 0.00000 -0.00055 -0.00055 2.65149 R16 2.03711 -0.00003 0.00000 0.00030 0.00030 2.03741 R17 2.05339 0.00004 0.00000 0.00002 0.00002 2.05341 R18 2.05180 0.00000 0.00000 -0.00062 -0.00062 2.05119 R19 2.03727 -0.00001 0.00000 0.00002 0.00002 2.03730 A1 2.10632 0.00000 0.00000 -0.00009 -0.00010 2.10622 A2 2.12961 0.00000 0.00000 0.00005 0.00005 2.12967 A3 2.04725 0.00000 0.00000 0.00004 0.00004 2.04729 A4 2.13168 0.00000 0.00000 0.00034 0.00031 2.13199 A5 2.12099 0.00000 0.00000 -0.00009 -0.00007 2.12092 A6 2.03050 0.00000 0.00000 -0.00025 -0.00024 2.03027 A7 2.04413 0.00001 0.00000 0.00049 0.00044 2.04457 A8 2.10085 -0.00003 0.00000 -0.00059 -0.00057 2.10028 A9 2.13819 0.00002 0.00000 0.00012 0.00014 2.13833 A10 2.04480 -0.00002 0.00000 -0.00037 -0.00041 2.04439 A11 2.13664 0.00005 0.00000 0.00218 0.00220 2.13884 A12 2.10172 -0.00002 0.00000 -0.00181 -0.00179 2.09993 A13 2.13151 0.00001 0.00000 0.00064 0.00061 2.13212 A14 2.03054 -0.00001 0.00000 -0.00029 -0.00028 2.03026 A15 2.12113 -0.00001 0.00000 -0.00034 -0.00033 2.12080 A16 2.10612 0.00000 0.00000 0.00004 0.00003 2.10614 A17 2.04728 0.00000 0.00000 -0.00003 -0.00003 2.04726 A18 2.12979 0.00000 0.00000 -0.00001 0.00000 2.12978 A19 2.78302 -0.00022 0.00000 0.12804 0.12804 2.91106 A20 2.42624 -0.00009 0.00000 -0.00099 -0.00099 2.42525 A21 2.14143 -0.00020 0.00000 0.00771 0.00757 2.14900 A22 2.15958 0.00002 0.00000 -0.00163 -0.00168 2.15791 A23 2.15047 -0.00019 0.00000 0.00473 0.00483 2.15530 A24 1.97796 0.00018 0.00000 -0.00432 -0.00432 1.97364 A25 0.09080 0.00000 0.00000 -0.01830 -0.01824 0.07256 A26 1.97313 0.00017 0.00000 -0.00311 -0.00316 1.96998 A27 2.14985 -0.00001 0.00000 -0.00041 -0.00041 2.14944 A28 2.15721 0.00000 0.00000 0.00031 0.00031 2.15752 A29 1.97612 0.00000 0.00000 0.00011 0.00011 1.97623 D1 -0.00324 0.00001 0.00000 0.00173 0.00173 -0.00151 D2 -3.14040 -0.00001 0.00000 0.00086 0.00086 -3.13954 D3 3.13774 0.00001 0.00000 0.00083 0.00083 3.13857 D4 0.00058 0.00000 0.00000 -0.00004 -0.00004 0.00054 D5 -0.01980 0.00001 0.00000 0.00686 0.00686 -0.01294 D6 3.12184 0.00000 0.00000 0.00647 0.00647 3.12830 D7 3.12238 0.00001 0.00000 0.00772 0.00772 3.13009 D8 -0.01918 0.00000 0.00000 0.00733 0.00733 -0.01185 D9 0.04673 -0.00002 0.00000 -0.01468 -0.01468 0.03205 D10 -3.09004 -0.00003 0.00000 -0.01685 -0.01686 -3.10689 D11 -3.09908 -0.00001 0.00000 -0.01385 -0.01385 -3.11293 D12 0.04734 -0.00002 0.00000 -0.01603 -0.01603 0.03131 D13 -0.06636 0.00003 0.00000 0.01899 0.01898 -0.04738 D14 3.06788 0.00008 0.00000 0.01854 0.01854 3.08642 D15 3.07030 0.00004 0.00000 0.02121 0.02121 3.09151 D16 -0.07865 0.00009 0.00000 0.02076 0.02076 -0.05788 D17 3.13602 0.00002 0.00000 0.00095 0.00095 3.13697 D18 -0.00604 0.00003 0.00000 0.00205 0.00205 -0.00398 D19 -0.00048 0.00001 0.00000 -0.00134 -0.00134 -0.00182 D20 3.14065 0.00002 0.00000 -0.00024 -0.00024 3.14041 D21 0.04733 -0.00002 0.00000 -0.01158 -0.01158 0.03575 D22 -3.09782 -0.00001 0.00000 -0.01075 -0.01075 -3.10857 D23 -3.08707 -0.00007 0.00000 -0.01116 -0.01116 -3.09823 D24 0.05097 -0.00006 0.00000 -0.01033 -0.01033 0.04064 D25 0.11061 -0.00003 0.00000 -0.01940 -0.01943 0.09118 D26 -3.13620 -0.00012 0.00000 0.00228 0.00228 -3.13392 D27 0.00293 -0.00001 0.00000 0.00173 0.00176 0.00468 D28 -3.03856 0.00002 0.00000 -0.01986 -0.01988 -3.05845 D29 -0.00219 -0.00007 0.00000 0.00183 0.00183 -0.00037 D30 3.13694 0.00004 0.00000 0.00128 0.00130 3.13824 D31 -0.00384 0.00000 0.00000 -0.00151 -0.00150 -0.00534 D32 3.13771 0.00001 0.00000 -0.00109 -0.00109 3.13662 D33 3.14149 -0.00001 0.00000 -0.00238 -0.00238 3.13911 D34 -0.00014 0.00000 0.00000 -0.00197 -0.00197 -0.00211 D35 -1.72770 -0.00011 0.00000 -0.37682 -0.37682 -2.10452 D36 2.48224 -0.00005 0.00000 -0.10076 -0.10075 2.38148 D37 -0.56409 0.00004 0.00000 -0.12045 -0.12045 -0.68455 D38 -2.10123 0.00006 0.00000 -0.11897 -0.11898 -2.22021 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.744407 0.001800 NO RMS Displacement 0.121629 0.001200 NO Predicted change in Energy=-6.719809D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.116410 1.591450 0.982739 2 6 0 -1.836650 1.179767 1.063878 3 6 0 -0.703358 2.089544 0.821085 4 6 0 -1.025929 3.510017 0.519227 5 6 0 -2.451549 3.870727 0.428542 6 6 0 -3.433096 2.974996 0.648158 7 1 0 -3.951868 0.916942 1.159801 8 1 0 -1.584420 0.148856 1.310969 9 1 0 -2.672585 4.907286 0.175463 10 1 0 -4.485415 3.244899 0.585044 11 8 0 3.164561 3.748613 0.287468 12 16 0 4.540096 3.655687 0.011898 13 8 0 5.488006 2.677892 -0.325885 14 6 0 -0.077599 4.444343 0.341815 15 1 0 -0.291386 5.479490 0.129263 16 1 0 0.987335 4.236400 0.400204 17 6 0 0.557539 1.630981 0.872686 18 1 0 1.425263 2.259101 0.697465 19 1 0 0.811494 0.606165 1.090716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346793 0.000000 3 C 2.469220 1.473430 0.000000 4 C 2.875040 2.526654 1.487586 0.000000 5 C 2.438089 2.832494 2.526435 1.473340 0.000000 6 C 1.458229 2.438096 2.874961 2.469276 1.346848 7 H 1.088257 2.133641 3.470237 3.961754 3.392719 8 H 2.129743 1.089703 2.186899 3.498024 3.922106 9 H 3.441430 3.922049 3.497764 2.186781 1.089661 10 H 2.183170 3.392641 3.961631 3.470255 2.133721 11 O 6.677376 5.675729 4.242411 4.203670 5.619209 12 S 7.989098 6.920964 5.531853 5.590996 7.007349 13 O 8.770908 7.604368 6.324135 6.621027 8.064029 14 C 4.217126 3.777975 2.483214 1.343045 2.443808 15 H 4.881192 4.663579 3.484261 2.137861 2.709980 16 H 4.916891 4.214067 2.764882 2.143602 3.458387 17 C 3.675809 2.443827 1.342685 2.482555 3.777345 18 H 4.599340 3.455329 2.138939 2.757699 4.207058 19 H 4.051034 2.709688 2.137263 3.483544 4.662970 6 7 8 9 10 6 C 0.000000 7 H 2.183229 0.000000 8 H 3.441510 2.493516 0.000000 9 H 2.129686 4.304455 5.011600 0.000000 10 H 1.088213 2.456502 4.304443 2.493519 0.000000 11 O 6.652643 7.708625 6.046373 5.952087 7.672315 12 S 8.027451 8.996214 7.176012 7.322296 9.053016 13 O 8.979037 9.716966 7.687296 8.474479 10.030973 14 C 3.675893 5.302983 4.654136 2.641201 4.574568 15 H 4.051183 5.939527 5.611063 2.449420 4.773993 16 H 4.603567 5.999293 4.914410 3.727682 5.564911 17 C 4.216866 4.574608 2.641359 4.653385 5.302722 18 H 4.911068 5.561357 3.726623 4.906906 5.993376 19 H 4.880959 4.773989 2.449091 5.610360 5.939350 11 12 13 14 15 11 O 0.000000 12 S 1.405941 0.000000 13 O 2.630787 1.403109 0.000000 14 C 3.316413 4.696161 5.877255 0.000000 15 H 3.868402 5.165584 6.438749 1.078152 0.000000 16 H 2.234046 3.620790 4.817903 1.086615 1.803832 17 C 3.409312 4.549852 5.180936 2.932615 4.010533 18 H 2.326349 3.481758 4.210524 2.675886 3.693324 19 H 4.007133 4.936184 5.307408 4.010356 5.088225 16 17 18 19 16 H 0.000000 17 C 2.682567 0.000000 18 H 2.046913 1.085441 0.000000 19 H 3.699504 1.078090 1.806532 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 -3.963192 -0.897365 -0.064247 2 6 0 -2.758338 -1.487764 0.052398 3 6 0 -1.505270 -0.713257 0.083307 4 6 0 -1.621546 0.768506 0.021885 5 6 0 -2.975289 1.330741 -0.126442 6 6 0 -4.074384 0.553193 -0.164002 7 1 0 -4.887187 -1.471729 -0.089624 8 1 0 -2.659196 -2.570448 0.126000 9 1 0 -3.042314 2.415703 -0.202101 10 1 0 -5.073642 0.971105 -0.269073 11 8 0 2.567187 0.468705 0.210259 12 16 0 3.944130 0.237522 0.045176 13 8 0 4.801264 -0.787828 -0.382247 14 6 0 -0.555365 1.580989 0.104946 15 1 0 -0.619931 2.656617 0.069335 16 1 0 0.464207 1.222614 0.217963 17 6 0 -0.321283 -1.341737 0.160704 18 1 0 0.628846 -0.817353 0.182164 19 1 0 -0.216473 -2.413715 0.207143 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8629898 0.2988553 0.2719165 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 307.0877869727 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.019736 -0.000404 -0.003200 Ang= 2.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.154181902909E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9995 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 -0.000073661 0.000072189 -0.000020484 2 6 0.000102236 -0.000010589 -0.000059301 3 6 -0.000718198 0.000400025 -0.000165975 4 6 0.000092128 -0.000161983 0.000257490 5 6 0.000051785 0.000004561 0.000005682 6 6 -0.000039936 -0.000064733 -0.000015511 7 1 -0.000010191 0.000004638 0.000028005 8 1 0.000002663 -0.000002614 0.000017870 9 1 -0.000005082 0.000026055 0.000056508 10 1 -0.000003127 -0.000010159 -0.000034557 11 8 -0.000444806 -0.000566663 0.000141779 12 16 0.000145894 0.000553730 -0.000072694 13 8 0.000198310 -0.000268113 -0.000026739 14 6 0.000039289 0.000362623 0.000034592 15 1 -0.000143291 -0.000014232 -0.000171926 16 1 -0.000038040 -0.000151319 -0.000001615 17 6 0.000799680 -0.000138692 -0.000036482 18 1 0.000005273 0.000010211 0.000056076 19 1 0.000039074 -0.000044935 0.000007284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799680 RMS 0.000217833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852873 RMS 0.000173611 Search for a saddle point. Step number 48 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 34 35 36 37 38 39 40 41 42 44 45 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00010 0.00032 0.00095 0.00415 0.00807 Eigenvalues --- 0.01024 0.01545 0.01923 0.01989 0.02269 Eigenvalues --- 0.02313 0.02463 0.02852 0.03014 0.03294 Eigenvalues --- 0.04224 0.04475 0.06798 0.07979 0.09417 Eigenvalues --- 0.10357 0.10677 0.10942 0.11147 0.11209 Eigenvalues --- 0.12105 0.14172 0.14854 0.14986 0.16667 Eigenvalues --- 0.17155 0.23021 0.26096 0.26268 0.26497 Eigenvalues --- 0.26693 0.27515 0.27630 0.27855 0.28067 Eigenvalues --- 0.37881 0.40208 0.40610 0.43957 0.45931 Eigenvalues --- 0.51289 0.63962 0.66238 0.69693 0.73663 Eigenvalues --- 2.23194 Eigenvectors required to have negative eigenvalues: D35 D36 D37 D38 A19 1 0.68707 0.42509 0.38422 0.37164 -0.22152 R14 D28 D25 A25 D16 1 -0.05747 -0.04582 -0.03936 -0.03556 -0.02418 RFO step: Lambda0=1.037682459D-04 Lambda=-2.67680874D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.238 Iteration 1 RMS(Cart)= 0.02300524 RMS(Int)= 0.12299444 Iteration 2 RMS(Cart)= 0.01041082 RMS(Int)= 0.11920571 Iteration 3 RMS(Cart)= 0.00763314 RMS(Int)= 0.11642298 Iteration 4 RMS(Cart)= 0.00660930 RMS(Int)= 0.11399573 Iteration 5 RMS(Cart)= 0.00622954 RMS(Int)= 0.11163952 Iteration 6 RMS(Cart)= 0.00588796 RMS(Int)= 0.10934849 Iteration 7 RMS(Cart)= 0.00557978 RMS(Int)= 0.10711755 Iteration 8 RMS(Cart)= 0.00530101 RMS(Int)= 0.10494230 Iteration 9 RMS(Cart)= 0.00504826 RMS(Int)= 0.10281884 Iteration 10 RMS(Cart)= 0.00481867 RMS(Int)= 0.10074371 Iteration 11 RMS(Cart)= 0.00460972 RMS(Int)= 0.09871386 Iteration 12 RMS(Cart)= 0.00441929 RMS(Int)= 0.09672656 Iteration 13 RMS(Cart)= 0.00424550 RMS(Int)= 0.09477935 Iteration 14 RMS(Cart)= 0.00408673 RMS(Int)= 0.09287002 Iteration 15 RMS(Cart)= 0.00394149 RMS(Int)= 0.09099661 Iteration 16 RMS(Cart)= 0.00380851 RMS(Int)= 0.08915735 Iteration 17 RMS(Cart)= 0.00368665 RMS(Int)= 0.08735064 Iteration 18 RMS(Cart)= 0.00357487 RMS(Int)= 0.08557507 Iteration 19 RMS(Cart)= 0.00347229 RMS(Int)= 0.08382937 Iteration 20 RMS(Cart)= 0.00337807 RMS(Int)= 0.08211243 Iteration 21 RMS(Cart)= 0.00329147 RMS(Int)= 0.08042325 Iteration 22 RMS(Cart)= 0.00321185 RMS(Int)= 0.07876101 Iteration 23 RMS(Cart)= 0.00313858 RMS(Int)= 0.07712496 Iteration 24 RMS(Cart)= 0.00307113 RMS(Int)= 0.07551452 Iteration 25 RMS(Cart)= 0.00296190 RMS(Int)= 0.07396427 Iteration 26 RMS(Cart)= 0.00285431 RMS(Int)= 0.07247545 Iteration 27 RMS(Cart)= 0.00275642 RMS(Int)= 0.07104295 Iteration 28 RMS(Cart)= 0.00266699 RMS(Int)= 0.06966240 Iteration 29 RMS(Cart)= 0.00255075 RMS(Int)= 0.06834472 Iteration 30 RMS(Cart)= 0.00239551 RMS(Int)= 0.06710582 Iteration 31 RMS(Cart)= 0.00225715 RMS(Int)= 0.06593732 Iteration 32 RMS(Cart)= 0.00208667 RMS(Int)= 0.06485853 Iteration 33 RMS(Cart)= 0.00192930 RMS(Int)= 0.06386255 Iteration 34 RMS(Cart)= 0.00179188 RMS(Int)= 0.06293851 Iteration 35 RMS(Cart)= 0.00167084 RMS(Int)= 0.06207756 Iteration 36 RMS(Cart)= 0.00156343 RMS(Int)= 0.06127239 Iteration 37 RMS(Cart)= 0.00146746 RMS(Int)= 0.06051688 Iteration 38 RMS(Cart)= 0.00138122 RMS(Int)= 0.05980587 Iteration 39 RMS(Cart)= 0.00130329 RMS(Int)= 0.05913498 Iteration 40 RMS(Cart)= 0.00123254 RMS(Int)= 0.05850043 Iteration 41 RMS(Cart)= 0.00116802 RMS(Int)= 0.05789896 Iteration 42 RMS(Cart)= 0.00110896 RMS(Int)= 0.05732772 Iteration 43 RMS(Cart)= 0.00105469 RMS(Int)= 0.05678423 Iteration 44 RMS(Cart)= 0.00100467 RMS(Int)= 0.05626628 Iteration 45 RMS(Cart)= 0.00095841 RMS(Int)= 0.05577193 Iteration 46 RMS(Cart)= 0.00091551 RMS(Int)= 0.05529946 Iteration 47 RMS(Cart)= 0.00087563 RMS(Int)= 0.05484732 Iteration 48 RMS(Cart)= 0.00083846 RMS(Int)= 0.05441411 Iteration 49 RMS(Cart)= 0.00080373 RMS(Int)= 0.05399860 Iteration 50 RMS(Cart)= 0.00077122 RMS(Int)= 0.05359964 Iteration 51 RMS(Cart)= 0.00074072 RMS(Int)= 0.05321622 Iteration 52 RMS(Cart)= 0.00071206 RMS(Int)= 0.05284741 Iteration 53 RMS(Cart)= 0.00068508 RMS(Int)= 0.05249235 Iteration 54 RMS(Cart)= 0.00065963 RMS(Int)= 0.05215027 Iteration 55 RMS(Cart)= 0.00063559 RMS(Int)= 0.05182045 Iteration 56 RMS(Cart)= 0.00061284 RMS(Int)= 0.05150225 Iteration 57 RMS(Cart)= 0.00059130 RMS(Int)= 0.05119505 Iteration 58 RMS(Cart)= 0.00057086 RMS(Int)= 0.05089831 Iteration 59 RMS(Cart)= 0.00055144 RMS(Int)= 0.05061151 Iteration 60 RMS(Cart)= 0.00053296 RMS(Int)= 0.05033418 Iteration 61 RMS(Cart)= 0.00051537 RMS(Int)= 0.05006587 Iteration 62 RMS(Cart)= 0.00049860 RMS(Int)= 0.04980619 Iteration 63 RMS(Cart)= 0.00048259 RMS(Int)= 0.04955474 Iteration 64 RMS(Cart)= 0.00046728 RMS(Int)= 0.04931119 Iteration 65 RMS(Cart)= 0.00045264 RMS(Int)= 0.04907520 Iteration 66 RMS(Cart)= 0.00043861 RMS(Int)= 0.04884648 Iteration 67 RMS(Cart)= 0.00042516 RMS(Int)= 0.04862474 Iteration 68 RMS(Cart)= 0.00041224 RMS(Int)= 0.04840974 Iteration 69 RMS(Cart)= 0.00039983 RMS(Int)= 0.04820122 Iteration 70 RMS(Cart)= 0.00038787 RMS(Int)= 0.04799900 Iteration 71 RMS(Cart)= 0.00037635 RMS(Int)= 0.04780286 Iteration 72 RMS(Cart)= 0.00036522 RMS(Int)= 0.04761265 Iteration 73 RMS(Cart)= 0.00035446 RMS(Int)= 0.04742822 New curvilinear step failed, DQL= 6.13D+00 SP=-2.36D-01. ITry= 1 IFail=1 DXMaxC= 1.19D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02258286 RMS(Int)= 0.10997691 Iteration 2 RMS(Cart)= 0.01041312 RMS(Int)= 0.10619260 Iteration 3 RMS(Cart)= 0.00960856 RMS(Int)= 0.10253906 Iteration 4 RMS(Cart)= 0.00892326 RMS(Int)= 0.09899625 Iteration 5 RMS(Cart)= 0.00832709 RMS(Int)= 0.09555230 Iteration 6 RMS(Cart)= 0.00780513 RMS(Int)= 0.09219834 Iteration 7 RMS(Cart)= 0.00734586 RMS(Int)= 0.08892783 Iteration 8 RMS(Cart)= 0.00694012 RMS(Int)= 0.08573602 Iteration 9 RMS(Cart)= 0.00658044 RMS(Int)= 0.08261967 Iteration 10 RMS(Cart)= 0.00626066 RMS(Int)= 0.07957673 Iteration 11 RMS(Cart)= 0.00597549 RMS(Int)= 0.07660621 Iteration 12 RMS(Cart)= 0.00572076 RMS(Int)= 0.07370783 Iteration 13 RMS(Cart)= 0.00549218 RMS(Int)= 0.07088230 Iteration 14 RMS(Cart)= 0.00513583 RMS(Int)= 0.06824584 Iteration 15 RMS(Cart)= 0.00482374 RMS(Int)= 0.06577861 Iteration 16 RMS(Cart)= 0.00432985 RMS(Int)= 0.06355753 Iteration 17 RMS(Cart)= 0.00382256 RMS(Int)= 0.06159123 Iteration 18 RMS(Cart)= 0.00328590 RMS(Int)= 0.05990154 Iteration 19 RMS(Cart)= 0.00286622 RMS(Int)= 0.05842687 Iteration 20 RMS(Cart)= 0.00253016 RMS(Int)= 0.05712367 Iteration 21 RMS(Cart)= 0.00225585 RMS(Int)= 0.05596008 Iteration 22 RMS(Cart)= 0.00202830 RMS(Int)= 0.05491212 Iteration 23 RMS(Cart)= 0.00183696 RMS(Int)= 0.05396130 Iteration 24 RMS(Cart)= 0.00167417 RMS(Int)= 0.05309312 Iteration 25 RMS(Cart)= 0.00153425 RMS(Int)= 0.05229598 Iteration 26 RMS(Cart)= 0.00141289 RMS(Int)= 0.05156049 Iteration 27 RMS(Cart)= 0.00130679 RMS(Int)= 0.05087894 Iteration 28 RMS(Cart)= 0.00121336 RMS(Int)= 0.05024494 Iteration 29 RMS(Cart)= 0.00113056 RMS(Int)= 0.04965312 Iteration 30 RMS(Cart)= 0.00105675 RMS(Int)= 0.04909895 Iteration 31 RMS(Cart)= 0.00099059 RMS(Int)= 0.04857857 Iteration 32 RMS(Cart)= 0.00093101 RMS(Int)= 0.04808866 Iteration 33 RMS(Cart)= 0.00087712 RMS(Int)= 0.04762636 Iteration 34 RMS(Cart)= 0.00082816 RMS(Int)= 0.04718917 Iteration 35 RMS(Cart)= 0.00078351 RMS(Int)= 0.04677491 Iteration 36 RMS(Cart)= 0.00074266 RMS(Int)= 0.04638166 Iteration 37 RMS(Cart)= 0.00070515 RMS(Int)= 0.04600774 Iteration 38 RMS(Cart)= 0.00067061 RMS(Int)= 0.04565163 Iteration 39 RMS(Cart)= 0.00063872 RMS(Int)= 0.04531201 Iteration 40 RMS(Cart)= 0.00060918 RMS(Int)= 0.04498766 Iteration 41 RMS(Cart)= 0.00058176 RMS(Int)= 0.04467753 Iteration 42 RMS(Cart)= 0.00055624 RMS(Int)= 0.04438063 Iteration 43 RMS(Cart)= 0.00053245 RMS(Int)= 0.04409610 Iteration 44 RMS(Cart)= 0.00051022 RMS(Int)= 0.04382314 Iteration 45 RMS(Cart)= 0.00048940 RMS(Int)= 0.04356102 Iteration 46 RMS(Cart)= 0.00046987 RMS(Int)= 0.04330909 Iteration 47 RMS(Cart)= 0.00045152 RMS(Int)= 0.04306675 Iteration 48 RMS(Cart)= 0.00043425 RMS(Int)= 0.04283345 Iteration 49 RMS(Cart)= 0.00041796 RMS(Int)= 0.04260867 Iteration 50 RMS(Cart)= 0.00040259 RMS(Int)= 0.04239195 Iteration 51 RMS(Cart)= 0.00038805 RMS(Int)= 0.04218287 Iteration 52 RMS(Cart)= 0.00037430 RMS(Int)= 0.04198102 Iteration 53 RMS(Cart)= 0.00036125 RMS(Int)= 0.04178603 Iteration 54 RMS(Cart)= 0.00034887 RMS(Int)= 0.04159757 Iteration 55 RMS(Cart)= 0.00033711 RMS(Int)= 0.04141531 Iteration 56 RMS(Cart)= 0.00032592 RMS(Int)= 0.04123896 Iteration 57 RMS(Cart)= 0.00031527 RMS(Int)= 0.04106824 Iteration 58 RMS(Cart)= 0.00030512 RMS(Int)= 0.04090290 Iteration 59 RMS(Cart)= 0.00029543 RMS(Int)= 0.04074269 Iteration 60 RMS(Cart)= 0.00028618 RMS(Int)= 0.04058738 Iteration 61 RMS(Cart)= 0.00027734 RMS(Int)= 0.04043677 Iteration 62 RMS(Cart)= 0.00026888 RMS(Int)= 0.04029066 Iteration 63 RMS(Cart)= 0.00026079 RMS(Int)= 0.04014885 Iteration 64 RMS(Cart)= 0.00025303 RMS(Int)= 0.04001117 Iteration 65 RMS(Cart)= 0.00024559 RMS(Int)= 0.03987746 Iteration 66 RMS(Cart)= 0.00023846 RMS(Int)= 0.03974756 Iteration 67 RMS(Cart)= 0.00023161 RMS(Int)= 0.03962131 Iteration 68 RMS(Cart)= 0.00022502 RMS(Int)= 0.03949858 Iteration 69 RMS(Cart)= 0.00021869 RMS(Int)= 0.03937924 Iteration 70 RMS(Cart)= 0.00021261 RMS(Int)= 0.03926315 Iteration 71 RMS(Cart)= 0.00020675 RMS(Int)= 0.03915021 Iteration 72 RMS(Cart)= 0.00020111 RMS(Int)= 0.03904029 Iteration 73 RMS(Cart)= 0.00019567 RMS(Int)= 0.03893329 Iteration 74 RMS(Cart)= 0.00019043 RMS(Int)= 0.03882910 Iteration 75 RMS(Cart)= 0.00018537 RMS(Int)= 0.03872764 Iteration 76 RMS(Cart)= 0.00018049 RMS(Int)= 0.03862879 Iteration 77 RMS(Cart)= 0.00017578 RMS(Int)= 0.03853249 Iteration 78 RMS(Cart)= 0.00017123 RMS(Int)= 0.03843863 Iteration 79 RMS(Cart)= 0.00016684 RMS(Int)= 0.03834715 Iteration 80 RMS(Cart)= 0.00016259 RMS(Int)= 0.03825796 Iteration 81 RMS(Cart)= 0.00015848 RMS(Int)= 0.03817098 Iteration 82 RMS(Cart)= 0.00015450 RMS(Int)= 0.03808616 Iteration 83 RMS(Cart)= 0.00015065 RMS(Int)= 0.03800342 Iteration 84 RMS(Cart)= 0.00014692 RMS(Int)= 0.03792269 Iteration 85 RMS(Cart)= 0.00014331 RMS(Int)= 0.03784392 Iteration 86 RMS(Cart)= 0.00013982 RMS(Int)= 0.03776704 Iteration 87 RMS(Cart)= 0.00013643 RMS(Int)= 0.03769200 Iteration 88 RMS(Cart)= 0.00013314 RMS(Int)= 0.03761874 Iteration 89 RMS(Cart)= 0.00012995 RMS(Int)= 0.03754721 Iteration 90 RMS(Cart)= 0.00012686 RMS(Int)= 0.03747736 Iteration 91 RMS(Cart)= 0.00012386 RMS(Int)= 0.03740914 Iteration 92 RMS(Cart)= 0.00012094 RMS(Int)= 0.03734251 Iteration 93 RMS(Cart)= 0.00011812 RMS(Int)= 0.03727741 Iteration 94 RMS(Cart)= 0.00011537 RMS(Int)= 0.03721381 Iteration 95 RMS(Cart)= 0.00011270 RMS(Int)= 0.03715166 Iteration 96 RMS(Cart)= 0.00011011 RMS(Int)= 0.03709092 Iteration 97 RMS(Cart)= 0.00010758 RMS(Int)= 0.03703156 Iteration 98 RMS(Cart)= 0.00010513 RMS(Int)= 0.03697354 Iteration 99 RMS(Cart)= 0.00010275 RMS(Int)= 0.03691681 Iteration100 RMS(Cart)= 0.00010043 RMS(Int)= 0.03686135 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 1.14D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02222998 RMS(Int)= 0.09695414 Iteration 2 RMS(Cart)= 0.01757403 RMS(Int)= 0.09007602 Iteration 3 RMS(Cart)= 0.01664416 RMS(Int)= 0.08303526 Iteration 4 RMS(Cart)= 0.01615135 RMS(Int)= 0.07570048 Iteration 5 RMS(Cart)= 0.01611886 RMS(Int)= 0.06794547 Iteration 6 RMS(Cart)= 0.01621481 RMS(Int)= 0.06002455 Iteration 7 RMS(Cart)= 0.01520094 RMS(Int)= 0.05270429 Iteration 8 RMS(Cart)= 0.01577176 RMS(Int)= 0.04521147 Iteration 9 RMS(Cart)= 0.02112427 RMS(Int)= 0.03534590 Iteration 10 RMS(Cart)= 0.03791898 RMS(Int)= 0.01853638 Iteration 11 RMS(Cart)= 0.02204522 RMS(Int)= 0.00122079 Iteration 12 RMS(Cart)= 0.00144419 RMS(Int)= 0.00016932 Iteration 13 RMS(Cart)= 0.00000510 RMS(Int)= 0.00016929 Iteration 14 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016929 ITry= 3 IFail=0 DXMaxC= 1.35D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54507 0.00012 0.00000 0.00067 0.00055 2.54562 R2 2.75565 0.00000 0.00000 -0.00035 -0.00027 2.75538 R3 2.05651 0.00001 0.00000 0.00016 0.00013 2.05664 R4 2.78438 -0.00004 0.00000 -0.00107 -0.00086 2.78352 R5 2.05924 0.00001 0.00000 0.00010 0.00008 2.05932 R6 2.81113 -0.00028 0.00000 -0.00138 -0.00112 2.81001 R7 2.53731 0.00085 0.00000 0.00422 0.00338 2.54068 R8 2.78421 -0.00004 0.00000 -0.00071 -0.00058 2.78363 R9 2.53799 -0.00022 0.00000 -0.00023 -0.00019 2.53780 R10 2.54517 0.00005 0.00000 0.00037 0.00030 2.54547 R11 2.05916 0.00001 0.00000 0.00006 0.00005 2.05921 R12 2.05642 0.00000 0.00000 0.00000 0.00000 2.05642 R13 2.65684 0.00034 0.00000 0.00349 0.00280 2.65964 R14 6.26711 -0.00004 0.00000 0.07453 0.05962 6.32673 R15 2.65149 0.00033 0.00000 0.00352 0.00282 2.65431 R16 2.03741 0.00005 0.00000 0.00047 0.00037 2.03779 R17 2.05341 -0.00001 0.00000 0.00114 0.00091 2.05431 R18 2.05119 0.00000 0.00000 -0.00135 -0.00108 2.05011 R19 2.03730 0.00005 0.00000 0.00031 0.00025 2.03754 A1 2.10622 0.00001 0.00000 0.00048 0.00037 2.10660 A2 2.12967 0.00000 0.00000 -0.00029 -0.00023 2.12944 A3 2.04729 -0.00001 0.00000 -0.00018 -0.00014 2.04715 A4 2.13199 -0.00004 0.00000 -0.00091 -0.00074 2.13125 A5 2.12092 0.00002 0.00000 0.00042 0.00034 2.12126 A6 2.03027 0.00002 0.00000 0.00050 0.00040 2.03067 A7 2.04457 -0.00001 0.00000 0.00105 0.00080 2.04537 A8 2.10028 0.00019 0.00000 0.00087 0.00071 2.10100 A9 2.13833 -0.00018 0.00000 -0.00191 -0.00151 2.13681 A10 2.04439 0.00016 0.00000 0.00081 0.00060 2.04499 A11 2.13884 -0.00052 0.00000 -0.00329 -0.00261 2.13623 A12 2.09993 0.00037 0.00000 0.00253 0.00204 2.10197 A13 2.13212 -0.00008 0.00000 -0.00045 -0.00039 2.13173 A14 2.03026 0.00004 0.00000 0.00028 0.00024 2.03050 A15 2.12080 0.00004 0.00000 0.00017 0.00015 2.12095 A16 2.10614 -0.00003 0.00000 -0.00004 -0.00005 2.10610 A17 2.04726 0.00001 0.00000 0.00008 0.00007 2.04733 A18 2.12978 0.00002 0.00000 -0.00004 -0.00003 2.12976 A19 2.91106 -0.00043 0.00000 0.25986 0.20788 3.11895 A20 2.42525 -0.00012 0.00000 -0.01299 -0.01039 2.41486 A21 2.14900 -0.00050 0.00000 -0.01360 -0.01192 2.13708 A22 2.15791 0.00023 0.00000 0.00252 0.00178 2.15968 A23 2.15530 -0.00049 0.00000 -0.00508 -0.00324 2.15206 A24 1.97364 0.00026 0.00000 0.00718 0.00609 1.97973 A25 0.07256 -0.00001 0.00000 0.04823 0.03880 0.11136 A26 1.96998 0.00026 0.00000 0.00257 0.00146 1.97144 A27 2.14944 -0.00001 0.00000 -0.00138 -0.00110 2.14834 A28 2.15752 0.00003 0.00000 0.00080 0.00064 2.15815 A29 1.97623 -0.00002 0.00000 0.00058 0.00046 1.97669 D1 -0.00151 0.00000 0.00000 -0.00099 -0.00079 -0.00230 D2 -3.13954 -0.00001 0.00000 -0.00463 -0.00371 3.13994 D3 3.13857 0.00001 0.00000 0.00300 0.00240 3.14097 D4 0.00054 0.00000 0.00000 -0.00065 -0.00052 0.00003 D5 -0.01294 -0.00001 0.00000 0.00371 0.00297 -0.00997 D6 3.12830 -0.00001 0.00000 0.00521 0.00416 3.13247 D7 3.13009 -0.00002 0.00000 -0.00009 -0.00008 3.13002 D8 -0.01185 -0.00002 0.00000 0.00140 0.00112 -0.01073 D9 0.03205 -0.00001 0.00000 -0.01327 -0.01061 0.02144 D10 -3.10689 -0.00001 0.00000 -0.01352 -0.01082 -3.11771 D11 -3.11293 0.00001 0.00000 -0.00980 -0.00784 -3.12077 D12 0.03131 0.00001 0.00000 -0.01005 -0.00804 0.02327 D13 -0.04738 0.00001 0.00000 0.02404 0.01924 -0.02814 D14 3.08642 0.00008 0.00000 0.03250 0.02599 3.11241 D15 3.09151 0.00001 0.00000 0.02431 0.01945 3.11096 D16 -0.05788 0.00009 0.00000 0.03276 0.02621 -0.03168 D17 3.13697 0.00005 0.00000 0.00377 0.00302 3.13999 D18 -0.00398 0.00000 0.00000 0.00495 0.00396 -0.00002 D19 -0.00182 0.00005 0.00000 0.00349 0.00279 0.00097 D20 3.14041 0.00000 0.00000 0.00467 0.00374 -3.13904 D21 0.03575 -0.00001 0.00000 -0.02268 -0.01814 0.01760 D22 -3.10857 -0.00001 0.00000 -0.02228 -0.01782 -3.12639 D23 -3.09823 -0.00008 0.00000 -0.03091 -0.02473 -3.12297 D24 0.04064 -0.00008 0.00000 -0.03050 -0.02441 0.01623 D25 0.09118 -0.00006 0.00000 0.05331 0.04250 0.13368 D26 -3.13392 -0.00017 0.00000 -0.00784 -0.00627 -3.14019 D27 0.00468 -0.00003 0.00000 -0.00321 -0.00242 0.00227 D28 -3.05845 0.00002 0.00000 0.06202 0.04946 -3.00899 D29 -0.00037 -0.00009 0.00000 0.00087 0.00069 0.00033 D30 3.13824 0.00005 0.00000 0.00549 0.00454 -3.14040 D31 -0.00534 0.00002 0.00000 0.00875 0.00700 0.00166 D32 3.13662 0.00002 0.00000 0.00719 0.00575 -3.14082 D33 3.13911 0.00001 0.00000 0.00832 0.00666 -3.13741 D34 -0.00211 0.00001 0.00000 0.00676 0.00540 0.00330 D35 -2.10452 -0.00009 0.00000 -0.80852 -0.64681 -2.75134 D36 2.38148 -0.00005 0.00000 -0.53898 -0.43107 1.95042 D37 -0.68455 0.00005 0.00000 -0.48357 -0.38681 -1.07136 D38 -2.22021 0.00003 0.00000 -0.46397 -0.37133 -2.59155 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 1.349549 0.001800 NO RMS Displacement 0.186177 0.001200 NO Predicted change in Energy= 6.256038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.090832 1.577693 0.999046 2 6 0 -1.804336 1.178968 1.023135 3 6 0 -0.691002 2.110843 0.774642 4 6 0 -1.039832 3.533702 0.519803 5 6 0 -2.470852 3.882529 0.501522 6 6 0 -3.434260 2.967962 0.724772 7 1 0 -3.912168 0.887578 1.182340 8 1 0 -1.532105 0.143884 1.228151 9 1 0 -2.711620 4.925819 0.299056 10 1 0 -4.490954 3.227561 0.710129 11 8 0 3.141381 3.745998 -0.036176 12 16 0 4.505235 3.447380 -0.213835 13 8 0 5.492301 2.649837 0.388266 14 6 0 -0.106907 4.477467 0.313732 15 1 0 -0.335191 5.514947 0.128369 16 1 0 0.960612 4.272096 0.316059 17 6 0 0.579017 1.669678 0.780114 18 1 0 1.431466 2.316408 0.601192 19 1 0 0.854077 0.642808 0.960219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347083 0.000000 3 C 2.468560 1.472975 0.000000 4 C 2.874412 2.526377 1.486995 0.000000 5 C 2.438067 2.832943 2.526130 1.473035 0.000000 6 C 1.458087 2.438477 2.874475 2.468878 1.347007 7 H 1.088325 2.133825 3.469655 3.961218 3.392733 8 H 2.130241 1.089743 2.186790 3.497850 3.922588 9 H 3.441473 3.922544 3.497595 2.186686 1.089686 10 H 2.183089 3.393025 3.961169 3.469897 2.133849 11 O 6.679349 5.672028 4.244798 4.223355 5.639585 12 S 7.916251 6.818099 5.455666 5.594054 7.026157 13 O 8.671373 7.470437 6.218764 6.592972 8.058794 14 C 4.216889 3.776853 2.480829 1.342947 2.444883 15 H 4.884015 4.664731 3.483130 2.138942 2.713868 16 H 4.913295 4.208603 2.758467 2.142082 3.458483 17 C 3.677524 2.445451 1.344472 2.482543 3.778363 18 H 4.599474 3.455752 2.139442 2.756037 4.206038 19 H 4.054358 2.712672 2.139354 3.483981 4.664906 6 7 8 9 10 6 C 0.000000 7 H 2.183063 0.000000 8 H 3.441947 2.493968 0.000000 9 H 2.129941 4.304521 5.012123 0.000000 10 H 1.088213 2.456318 4.304904 2.493810 0.000000 11 O 6.665091 7.707652 6.034502 5.980132 7.686240 12 S 8.009145 8.908118 7.031493 7.384567 9.046184 13 O 8.938564 9.601049 7.505164 8.514245 10.005135 14 C 3.676798 5.302999 4.652665 2.643060 4.575944 15 H 4.055498 5.942909 5.611635 2.454307 4.779220 16 H 4.602468 5.995781 4.907921 3.730004 5.564703 17 C 4.218412 4.576485 2.643033 4.654263 5.304385 18 H 4.910711 5.561808 3.727693 4.905657 5.993089 19 H 4.883811 4.777692 2.452464 5.612087 5.942461 11 12 13 14 15 11 O 0.000000 12 S 1.407421 0.000000 13 O 2.628410 1.404599 0.000000 14 C 3.347963 4.755129 5.890408 0.000000 15 H 3.904204 5.274624 6.498928 1.078350 0.000000 16 H 2.270815 3.677675 4.813848 1.087097 1.805274 17 C 3.397520 4.423047 5.025396 2.927743 4.005826 18 H 2.318140 3.375118 4.080060 2.668220 3.684466 19 H 3.981752 4.751314 5.086101 4.005751 5.083707 16 17 18 19 16 H 0.000000 17 C 2.670868 0.000000 18 H 2.031679 1.084869 0.000000 19 H 3.687550 1.078220 1.806438 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 -3.914138 -0.966143 -0.067929 2 6 0 -2.683425 -1.512191 -0.025413 3 6 0 -1.463253 -0.689147 0.033176 4 6 0 -1.640380 0.786743 0.072270 5 6 0 -3.019620 1.300480 0.012230 6 6 0 -4.087046 0.481593 -0.054498 7 1 0 -4.814550 -1.575887 -0.111765 8 1 0 -2.538415 -2.592215 -0.033239 9 1 0 -3.132968 2.384155 0.026987 10 1 0 -5.105181 0.863146 -0.099496 11 8 0 2.576805 0.609084 -0.070936 12 16 0 3.915671 0.193510 -0.195717 13 8 0 4.748508 -0.825674 0.294735 14 6 0 -0.602077 1.633977 0.159617 15 1 0 -0.705493 2.706905 0.190744 16 1 0 0.433449 1.306332 0.205594 17 6 0 -0.251023 -1.270453 0.046808 18 1 0 0.675411 -0.707448 0.087862 19 1 0 -0.099720 -2.337584 0.016841 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8316794 0.3027262 0.2744714 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 307.3753885494 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004021 -0.000114 -0.003664 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152614889694E-01 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 0.9995 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 0.000165797 -0.000113938 0.000048015 2 6 -0.000163034 0.000003732 -0.000004611 3 6 0.001447790 -0.000625788 0.000000859 4 6 -0.000006599 -0.000078561 0.000016868 5 6 -0.000062752 -0.000023179 0.000121101 6 6 0.000034584 0.000091632 -0.000027356 7 1 0.000002200 -0.000014328 -0.000036126 8 1 -0.000034486 0.000037381 -0.000032765 9 1 -0.000000180 0.000000705 -0.000071538 10 1 0.000003664 0.000012779 0.000039172 11 8 0.000331653 -0.000602711 0.000277620 12 16 -0.000098681 0.000075898 0.000269090 13 8 -0.000353224 0.000338912 -0.000339537 14 6 0.000306334 0.000524180 -0.000005136 15 1 -0.000121741 -0.000109477 -0.000029440 16 1 -0.000014303 0.000174373 -0.000212734 17 6 -0.001147431 0.000093314 -0.000139400 18 1 -0.000121410 0.000054854 -0.000012055 19 1 -0.000168181 0.000160223 0.000137973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447790 RMS 0.000310801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001458691 RMS 0.000229662 Search for a saddle point. Step number 49 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 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00013 0.00039 0.00092 0.00422 0.00808 Eigenvalues --- 0.01023 0.01675 0.01926 0.02032 0.02292 Eigenvalues --- 0.02316 0.02517 0.02865 0.03014 0.03357 Eigenvalues --- 0.04226 0.04511 0.06847 0.07974 0.09413 Eigenvalues --- 0.10356 0.10678 0.10942 0.11147 0.11211 Eigenvalues --- 0.12193 0.14214 0.14855 0.14987 0.16677 Eigenvalues --- 0.17166 0.23036 0.26107 0.26270 0.26497 Eigenvalues --- 0.26695 0.27517 0.27631 0.27856 0.28067 Eigenvalues --- 0.37888 0.40211 0.40614 0.43962 0.45932 Eigenvalues --- 0.51291 0.63963 0.66246 0.69695 0.73664 Eigenvalues --- 2.23421 Eigenvectors required to have negative eigenvalues: D36 D37 D38 D35 D16 1 -0.55610 -0.53552 -0.46752 -0.22262 0.13423 D15 D14 D13 D10 D12 1 0.13063 0.12273 0.11912 -0.09872 -0.09281 RFO step: Lambda0=1.946365295D-04 Lambda=-1.71926578D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.21043318 RMS(Int)= 0.16158966 Iteration 2 RMS(Cart)= 0.04914578 RMS(Int)= 0.12297136 Iteration 3 RMS(Cart)= 0.02906741 RMS(Int)= 0.08612213 Iteration 4 RMS(Cart)= 0.03080400 RMS(Int)= 0.04969064 Iteration 5 RMS(Cart)= 0.02855679 RMS(Int)= 0.01668825 Iteration 6 RMS(Cart)= 0.01385895 RMS(Int)= 0.00205541 Iteration 7 RMS(Cart)= 0.00078570 RMS(Int)= 0.00190869 Iteration 8 RMS(Cart)= 0.00000302 RMS(Int)= 0.00190869 Iteration 9 RMS(Cart)= 0.00000001 RMS(Int)= 0.00190869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54562 -0.00019 0.00000 -0.00132 -0.00040 2.54522 R2 2.75538 0.00003 0.00000 0.00008 0.00210 2.75748 R3 2.05664 0.00000 0.00000 0.00001 0.00001 2.05665 R4 2.78352 0.00005 0.00000 0.00174 0.00070 2.78422 R5 2.05932 -0.00005 0.00000 0.00033 0.00033 2.05965 R6 2.81001 0.00035 0.00000 0.00182 -0.00019 2.80983 R7 2.54068 -0.00146 0.00000 -0.00976 -0.00976 2.53092 R8 2.78363 0.00004 0.00000 0.00159 0.00077 2.78441 R9 2.53780 0.00032 0.00000 0.00243 0.00243 2.54023 R10 2.54547 -0.00008 0.00000 -0.00064 0.00050 2.54597 R11 2.05921 0.00001 0.00000 0.00078 0.00078 2.05999 R12 2.05642 0.00000 0.00000 0.00013 0.00013 2.05655 R13 2.65964 -0.00052 0.00000 -0.00509 -0.00509 2.65455 R14 6.32673 -0.00010 0.00000 -0.00331 -0.00331 6.32342 R15 2.65431 -0.00059 0.00000 -0.00583 -0.00583 2.64848 R16 2.03779 -0.00007 0.00000 -0.00085 -0.00085 2.03694 R17 2.05431 -0.00005 0.00000 -0.00057 -0.00057 2.05374 R18 2.05011 -0.00006 0.00000 0.00140 0.00140 2.05150 R19 2.03754 -0.00017 0.00000 -0.00080 -0.00080 2.03674 A1 2.10660 0.00001 0.00000 -0.00127 -0.00338 2.10322 A2 2.12944 -0.00001 0.00000 0.00042 0.00146 2.13090 A3 2.04715 0.00000 0.00000 0.00086 0.00190 2.04906 A4 2.13125 0.00008 0.00000 0.00364 -0.00154 2.12971 A5 2.12126 -0.00006 0.00000 -0.00240 0.00016 2.12142 A6 2.03067 -0.00002 0.00000 -0.00124 0.00132 2.03199 A7 2.04537 -0.00005 0.00000 0.00148 -0.00694 2.03843 A8 2.10100 -0.00022 0.00000 -0.00634 -0.00230 2.09869 A9 2.13681 0.00027 0.00000 0.00492 0.00897 2.14579 A10 2.04499 -0.00013 0.00000 -0.00143 -0.00948 2.03551 A11 2.13623 0.00047 0.00000 0.01467 0.01869 2.15491 A12 2.10197 -0.00034 0.00000 -0.01323 -0.00921 2.09276 A13 2.13173 0.00008 0.00000 0.00426 -0.00046 2.13127 A14 2.03050 -0.00004 0.00000 -0.00142 0.00090 2.03140 A15 2.12095 -0.00003 0.00000 -0.00282 -0.00049 2.12046 A16 2.10610 0.00002 0.00000 -0.00033 -0.00219 2.10391 A17 2.04733 -0.00001 0.00000 0.00051 0.00143 2.04876 A18 2.12976 -0.00002 0.00000 -0.00018 0.00075 2.13051 A19 3.11895 -0.00084 0.00000 -0.02405 -0.02405 3.09490 A20 2.41486 0.00027 0.00000 0.00458 0.00458 2.41944 A21 2.13708 0.00005 0.00000 -0.00189 -0.00351 2.13357 A22 2.15968 -0.00012 0.00000 -0.00904 -0.00914 2.15055 A23 2.15206 0.00004 0.00000 0.02010 0.02182 2.17388 A24 1.97973 0.00008 0.00000 0.00840 0.00992 1.98965 A25 0.11136 -0.00016 0.00000 0.01997 0.02100 0.13236 A26 1.97144 0.00009 0.00000 -0.01106 -0.01269 1.95875 A27 2.14834 -0.00007 0.00000 0.00007 0.00006 2.14840 A28 2.15815 -0.00011 0.00000 0.00059 0.00059 2.15874 A29 1.97669 0.00018 0.00000 -0.00067 -0.00068 1.97602 D1 -0.00230 0.00000 0.00000 0.01849 0.01841 0.01611 D2 3.13994 0.00001 0.00000 0.00541 0.00540 -3.13785 D3 3.14097 -0.00002 0.00000 0.01158 0.01151 -3.13070 D4 0.00003 0.00000 0.00000 -0.00151 -0.00150 -0.00147 D5 -0.00997 0.00001 0.00000 0.08984 0.08976 0.07979 D6 3.13247 0.00001 0.00000 0.08696 0.08700 -3.06372 D7 3.13002 0.00002 0.00000 0.09644 0.09635 -3.05682 D8 -0.01073 0.00002 0.00000 0.09356 0.09359 0.08286 D9 0.02144 0.00000 0.00000 -0.19937 -0.19921 -0.17777 D10 -3.11771 -0.00001 0.00000 -0.22597 -0.22596 2.93952 D11 -3.12077 -0.00002 0.00000 -0.18692 -0.18684 2.97558 D12 0.02327 -0.00002 0.00000 -0.21353 -0.21358 -0.19031 D13 -0.02814 0.00000 0.00000 0.26966 0.26898 0.24085 D14 3.11241 -0.00002 0.00000 0.27443 0.27407 -2.89670 D15 3.11096 0.00001 0.00000 0.29684 0.29650 -2.87573 D16 -0.03168 -0.00001 0.00000 0.30161 0.30158 0.26991 D17 3.13999 0.00000 0.00000 0.01154 0.01174 -3.13146 D18 -0.00002 -0.00013 0.00000 0.01834 0.01854 0.01852 D19 0.00097 -0.00001 0.00000 -0.01649 -0.01669 -0.01572 D20 -3.13904 -0.00014 0.00000 -0.00969 -0.00988 3.13426 D21 0.01760 0.00001 0.00000 -0.17773 -0.17746 -0.15985 D22 -3.12639 0.00002 0.00000 -0.16411 -0.16386 2.99294 D23 -3.12297 0.00003 0.00000 -0.18242 -0.18237 2.97785 D24 0.01623 0.00004 0.00000 -0.16880 -0.16877 -0.15254 D25 0.13368 -0.00012 0.00000 0.03832 0.03740 0.17108 D26 -3.14019 -0.00005 0.00000 0.01399 0.01378 -3.12640 D27 0.00227 0.00007 0.00000 0.01708 0.01774 0.02000 D28 -3.00899 -0.00014 0.00000 0.04325 0.04264 -2.96635 D29 0.00033 -0.00006 0.00000 0.01892 0.01903 0.01936 D30 -3.14040 0.00005 0.00000 0.02201 0.02298 -3.11742 D31 0.00166 -0.00001 0.00000 -0.00386 -0.00372 -0.00206 D32 -3.14082 -0.00001 0.00000 -0.00084 -0.00083 3.14154 D33 -3.13741 -0.00003 0.00000 -0.01819 -0.01800 3.12777 D34 0.00330 -0.00003 0.00000 -0.01517 -0.01511 -0.01181 D35 -2.75134 0.00006 0.00000 0.06072 0.06072 -2.69062 D36 1.95042 0.00004 0.00000 -0.99943 -0.99902 0.95140 D37 -1.07136 -0.00001 0.00000 -0.97626 -0.97618 -2.04753 D38 -2.59155 0.00005 0.00000 -0.81856 -0.81905 2.87259 Item Value Threshold Converged? Maximum Force 0.001459 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 1.202828 0.001800 NO RMS Displacement 0.276732 0.001200 NO Predicted change in Energy= 2.834155D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.115113 1.571753 0.794155 2 6 0 -1.837585 1.152698 0.874016 3 6 0 -0.705676 2.095684 0.891337 4 6 0 -1.013001 3.517472 0.583230 5 6 0 -2.434572 3.904590 0.600820 6 6 0 -3.423366 2.994964 0.700840 7 1 0 -3.952531 0.876637 0.791298 8 1 0 -1.587857 0.093884 0.940850 9 1 0 -2.647578 4.970421 0.517439 10 1 0 -4.473115 3.281690 0.713813 11 8 0 3.119982 3.599402 -0.262703 12 16 0 4.439610 3.207458 -0.542382 13 8 0 5.679719 3.149461 0.108006 14 6 0 -0.072530 4.433269 0.293756 15 1 0 -0.298771 5.466132 0.084278 16 1 0 0.992964 4.226401 0.238532 17 6 0 0.524648 1.667229 1.201943 18 1 0 1.389201 2.322829 1.237701 19 1 0 0.759602 0.641183 1.433608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346871 0.000000 3 C 2.467658 1.473343 0.000000 4 C 2.872140 2.521240 1.486897 0.000000 5 C 2.437753 2.829123 2.519053 1.473444 0.000000 6 C 1.459197 2.436932 2.868944 2.469152 1.347270 7 H 1.088331 2.134490 3.469604 3.957037 3.392489 8 H 2.130288 1.089917 2.188127 3.489887 3.918422 9 H 3.441817 3.918959 3.489255 2.187975 1.090101 10 H 2.185065 3.391797 3.953698 3.470596 2.134579 11 O 6.641138 5.644108 4.269500 4.219462 5.629555 12 S 7.844469 6.755102 5.455782 5.576206 7.003376 13 O 8.961530 7.815606 6.518996 6.719655 8.164239 14 C 4.206659 3.770181 2.494450 1.344234 2.439884 15 H 4.858177 4.647294 3.489532 2.134561 2.695714 16 H 4.922618 4.226523 2.802051 2.155294 3.461621 17 C 3.663777 2.439759 1.339308 2.484063 3.758207 18 H 4.587995 3.451612 2.135433 2.761535 4.186745 19 H 4.035873 2.705582 2.134635 3.484006 4.641779 6 7 8 9 10 6 C 0.000000 7 H 2.185294 0.000000 8 H 3.441361 2.495345 0.000000 9 H 2.130238 4.305458 5.008284 0.000000 10 H 1.088279 2.461969 4.305620 2.494586 0.000000 11 O 6.641473 7.651457 5.991740 5.979386 7.662222 12 S 7.963488 8.811325 6.944399 7.379667 9.001122 13 O 9.123677 9.920325 7.927663 8.533897 10.171751 14 C 3.669134 5.286926 4.641682 2.639969 4.568121 15 H 4.031118 5.908748 5.590752 2.439313 4.753235 16 H 4.608052 5.998699 4.922559 3.726245 5.567440 17 C 4.195331 4.564952 2.646934 4.630620 5.274693 18 H 4.888844 5.552013 3.730844 4.880994 5.963273 19 H 4.855353 4.761533 2.460266 5.584849 5.905227 11 12 13 14 15 11 O 0.000000 12 S 1.404727 0.000000 13 O 2.625285 1.401513 0.000000 14 C 3.346209 4.749857 5.896697 0.000000 15 H 3.910620 5.286451 6.411698 1.077901 0.000000 16 H 2.273448 3.677966 4.810666 1.086795 1.797027 17 C 3.551653 4.554328 5.474346 2.971936 4.044608 18 H 2.622299 3.640914 4.513100 2.735260 3.749664 19 H 4.147279 4.902322 5.679457 4.046186 5.120642 16 17 18 19 16 H 0.000000 17 C 2.774319 0.000000 18 H 2.186076 1.085608 0.000000 19 H 3.786350 1.077795 1.806297 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 -3.926178 -0.886073 -0.310826 2 6 0 -2.722211 -1.474779 -0.176845 3 6 0 -1.513865 -0.710201 0.178204 4 6 0 -1.627944 0.772142 0.155686 5 6 0 -2.990772 1.328672 0.092366 6 6 0 -4.071360 0.553952 -0.125065 7 1 0 -4.821294 -1.451305 -0.563300 8 1 0 -2.593748 -2.548222 -0.315182 9 1 0 -3.080022 2.407533 0.220479 10 1 0 -5.077640 0.965757 -0.171650 11 8 0 2.569661 0.487851 -0.165482 12 16 0 3.868626 -0.006663 -0.368963 13 8 0 4.992004 -0.356559 0.392505 14 6 0 -0.567555 1.597770 0.185324 15 1 0 -0.655394 2.672083 0.182517 16 1 0 0.468342 1.270030 0.210314 17 6 0 -0.389926 -1.348975 0.528168 18 1 0 0.523233 -0.832320 0.807005 19 1 0 -0.295946 -2.422330 0.554974 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8419128 0.2958392 0.2722881 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 306.4050813511 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 0.017883 -0.000704 0.002269 Ang= 2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146482021568E-01 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 0.9996 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 0.000148678 0.000390067 -0.000220857 2 6 -0.001038539 -0.000936125 0.000020783 3 6 -0.003202457 0.001663929 -0.001072444 4 6 0.001798296 0.001940308 0.000068853 5 6 -0.001390814 -0.000021994 -0.000005208 6 6 0.000252287 0.000047936 -0.000012245 7 1 0.000031034 0.000160933 0.000172955 8 1 0.000017016 0.000249469 0.000157095 9 1 0.000054343 -0.000157821 0.000122815 10 1 0.000136861 -0.000122534 -0.000226584 11 8 -0.001722931 0.000256430 0.000989180 12 16 -0.001092753 -0.000081107 -0.001484538 13 8 0.002410636 -0.000206610 0.001054381 14 6 -0.000148156 -0.002047387 0.000640184 15 1 -0.000309545 0.000674303 -0.000358345 16 1 -0.000882695 -0.001605825 0.000146262 17 6 0.005890668 0.000674205 -0.000153956 18 1 -0.000999849 -0.000690668 -0.000046843 19 1 0.000047919 -0.000187510 0.000208513 ------------------------------------------------------------------- Cartesian Forces: Max 0.005890668 RMS 0.001224257 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 0.004603897 RMS 0.001048109 Search for a saddle point. Step number 50 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 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00009 0.00039 0.00090 0.00415 0.00811 Eigenvalues --- 0.01021 0.01679 0.01924 0.02063 0.02305 Eigenvalues --- 0.02320 0.02635 0.02904 0.03013 0.03529 Eigenvalues --- 0.04249 0.04436 0.06872 0.07932 0.09385 Eigenvalues --- 0.10355 0.10679 0.10941 0.11145 0.11213 Eigenvalues --- 0.12369 0.14221 0.14842 0.14874 0.16563 Eigenvalues --- 0.17151 0.23039 0.26112 0.26258 0.26493 Eigenvalues --- 0.26697 0.27494 0.27631 0.27856 0.28067 Eigenvalues --- 0.37847 0.40194 0.40605 0.43827 0.45919 Eigenvalues --- 0.51289 0.63881 0.66227 0.69648 0.73657 Eigenvalues --- 2.21067 Eigenvectors required to have negative eigenvalues: D36 D37 D38 D35 D28 1 0.59239 0.50948 0.49841 0.28580 -0.09590 D25 A19 A25 D16 D14 1 -0.08793 -0.08474 -0.07636 -0.06135 -0.05850 RFO step: Lambda0=3.766292452D-04 Lambda=-4.89572343D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01298293 RMS(Int)= 0.12164658 Iteration 2 RMS(Cart)= 0.00481817 RMS(Int)= 0.11954208 Iteration 3 RMS(Cart)= 0.00466104 RMS(Int)= 0.11747168 Iteration 4 RMS(Cart)= 0.00451639 RMS(Int)= 0.11543171 Iteration 5 RMS(Cart)= 0.00438306 RMS(Int)= 0.11341859 Iteration 6 RMS(Cart)= 0.00426002 RMS(Int)= 0.11142869 New curvilinear step failed, DQL= 6.01D+00 SP=-6.72D-02. ITry= 1 IFail=1 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01184692 RMS(Int)= 0.10907748 Iteration 2 RMS(Cart)= 0.00443767 RMS(Int)= 0.10701430 Iteration 3 RMS(Cart)= 0.00430078 RMS(Int)= 0.10498398 Iteration 4 RMS(Cart)= 0.00417502 RMS(Int)= 0.10298351 Iteration 5 RMS(Cart)= 0.00405936 RMS(Int)= 0.10101000 Iteration 6 RMS(Cart)= 0.00395283 RMS(Int)= 0.09906069 Iteration 7 RMS(Cart)= 0.00385465 RMS(Int)= 0.09713286 Iteration 8 RMS(Cart)= 0.00376409 RMS(Int)= 0.09522377 Iteration 9 RMS(Cart)= 0.00368046 RMS(Int)= 0.09333057 Iteration 10 RMS(Cart)= 0.00360317 RMS(Int)= 0.09145014 Iteration 11 RMS(Cart)= 0.00353175 RMS(Int)= 0.08957895 Iteration 12 RMS(Cart)= 0.00346545 RMS(Int)= 0.08771282 New curvilinear step failed, DQL= 6.03D+00 SP=-5.39D-02. ITry= 2 IFail=1 DXMaxC= 1.95D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01074877 RMS(Int)= 0.09651016 Iteration 2 RMS(Cart)= 0.00411845 RMS(Int)= 0.09446374 Iteration 3 RMS(Cart)= 0.00399735 RMS(Int)= 0.09245045 Iteration 4 RMS(Cart)= 0.00388657 RMS(Int)= 0.09046758 Iteration 5 RMS(Cart)= 0.00378507 RMS(Int)= 0.08851263 Iteration 6 RMS(Cart)= 0.00369198 RMS(Int)= 0.08658328 Iteration 7 RMS(Cart)= 0.00360651 RMS(Int)= 0.08467734 Iteration 8 RMS(Cart)= 0.00352793 RMS(Int)= 0.08279273 Iteration 9 RMS(Cart)= 0.00345888 RMS(Int)= 0.08092403 Iteration 10 RMS(Cart)= 0.00340588 RMS(Int)= 0.07905618 Iteration 11 RMS(Cart)= 0.00335368 RMS(Int)= 0.07718771 Iteration 12 RMS(Cart)= 0.00330233 RMS(Int)= 0.07531692 Iteration 13 RMS(Cart)= 0.00325193 RMS(Int)= 0.07344174 Iteration 14 RMS(Cart)= 0.00320250 RMS(Int)= 0.07155955 Iteration 15 RMS(Cart)= 0.00315411 RMS(Int)= 0.06966699 Iteration 16 RMS(Cart)= 0.00310681 RMS(Int)= 0.06775943 Iteration 17 RMS(Cart)= 0.00306075 RMS(Int)= 0.06583015 Iteration 18 RMS(Cart)= 0.00301578 RMS(Int)= 0.06386880 Iteration 19 RMS(Cart)= 0.00011397 RMS(Int)= 0.06380263 Iteration 20 RMS(Cart)= 0.00011561 RMS(Int)= 0.06373547 Iteration 21 RMS(Cart)= 0.00011727 RMS(Int)= 0.06366731 Iteration 22 RMS(Cart)= 0.00011895 RMS(Int)= 0.06359812 Iteration 23 RMS(Cart)= 0.00012064 RMS(Int)= 0.06352791 Iteration 24 RMS(Cart)= 0.00012236 RMS(Int)= 0.06345665 Iteration 25 RMS(Cart)= 0.00012410 RMS(Int)= 0.06338433 Iteration 26 RMS(Cart)= 0.00012586 RMS(Int)= 0.06331094 Iteration 27 RMS(Cart)= 0.00012764 RMS(Int)= 0.06323646 Iteration 28 RMS(Cart)= 0.00012943 RMS(Int)= 0.06316088 Iteration 29 RMS(Cart)= 0.00013125 RMS(Int)= 0.06308419 Iteration 30 RMS(Cart)= 0.00013309 RMS(Int)= 0.06300636 Iteration 31 RMS(Cart)= 0.00013495 RMS(Int)= 0.06292739 Iteration 32 RMS(Cart)= 0.00013683 RMS(Int)= 0.06284727 Iteration 33 RMS(Cart)= 0.00013873 RMS(Int)= 0.06276597 Iteration 34 RMS(Cart)= 0.00014066 RMS(Int)= 0.06268347 Iteration 35 RMS(Cart)= 0.00014260 RMS(Int)= 0.06259978 Iteration 36 RMS(Cart)= 0.00014456 RMS(Int)= 0.06251486 Iteration 37 RMS(Cart)= 0.00014655 RMS(Int)= 0.06242871 Iteration 38 RMS(Cart)= 0.00014855 RMS(Int)= 0.06234131 Iteration 39 RMS(Cart)= 0.00015058 RMS(Int)= 0.06225264 Iteration 40 RMS(Cart)= 0.00015263 RMS(Int)= 0.06216269 Iteration 41 RMS(Cart)= 0.00015470 RMS(Int)= 0.06207144 Iteration 42 RMS(Cart)= 0.00015679 RMS(Int)= 0.06197887 Iteration 43 RMS(Cart)= 0.00015890 RMS(Int)= 0.06188498 Iteration 44 RMS(Cart)= 0.00016103 RMS(Int)= 0.06178973 Iteration 45 RMS(Cart)= 0.00016318 RMS(Int)= 0.06169312 Iteration 46 RMS(Cart)= 0.00016535 RMS(Int)= 0.06159512 Iteration 47 RMS(Cart)= 0.00016755 RMS(Int)= 0.06149573 Iteration 48 RMS(Cart)= 0.00016976 RMS(Int)= 0.06139492 Iteration 49 RMS(Cart)= 0.00017200 RMS(Int)= 0.06129268 Iteration 50 RMS(Cart)= 0.00017425 RMS(Int)= 0.06118898 Iteration 51 RMS(Cart)= 0.00017653 RMS(Int)= 0.06108381 Iteration 52 RMS(Cart)= 0.00017883 RMS(Int)= 0.06097716 Iteration 53 RMS(Cart)= 0.00018114 RMS(Int)= 0.06086900 Iteration 54 RMS(Cart)= 0.00018348 RMS(Int)= 0.06075931 Iteration 55 RMS(Cart)= 0.00018584 RMS(Int)= 0.06064808 Iteration 56 RMS(Cart)= 0.00018822 RMS(Int)= 0.06053528 Iteration 57 RMS(Cart)= 0.00019062 RMS(Int)= 0.06042090 Iteration 58 RMS(Cart)= 0.00019303 RMS(Int)= 0.06030492 Iteration 59 RMS(Cart)= 0.00019547 RMS(Int)= 0.06018732 Iteration 60 RMS(Cart)= 0.00019792 RMS(Int)= 0.06006807 Iteration 61 RMS(Cart)= 0.00020040 RMS(Int)= 0.05994716 Iteration 62 RMS(Cart)= 0.00020289 RMS(Int)= 0.05982456 Iteration 63 RMS(Cart)= 0.00020540 RMS(Int)= 0.05970025 Iteration 64 RMS(Cart)= 0.00020793 RMS(Int)= 0.05957421 Iteration 65 RMS(Cart)= 0.00021047 RMS(Int)= 0.05944641 Iteration 66 RMS(Cart)= 0.00021304 RMS(Int)= 0.05931684 Iteration 67 RMS(Cart)= 0.00021562 RMS(Int)= 0.05918546 Iteration 68 RMS(Cart)= 0.00021821 RMS(Int)= 0.05905225 Iteration 69 RMS(Cart)= 0.00022082 RMS(Int)= 0.05891718 Iteration 70 RMS(Cart)= 0.00022345 RMS(Int)= 0.05878022 Iteration 71 RMS(Cart)= 0.00022609 RMS(Int)= 0.05864135 Iteration 72 RMS(Cart)= 0.00022875 RMS(Int)= 0.05850052 Iteration 73 RMS(Cart)= 0.00023141 RMS(Int)= 0.05835771 Iteration 74 RMS(Cart)= 0.00023409 RMS(Int)= 0.05821288 Iteration 75 RMS(Cart)= 0.00023678 RMS(Int)= 0.05806598 Iteration 76 RMS(Cart)= 0.00023948 RMS(Int)= 0.05791697 Iteration 77 RMS(Cart)= 0.00024219 RMS(Int)= 0.05776580 Iteration 78 RMS(Cart)= 0.00024491 RMS(Int)= 0.05761241 New curvilinear step failed, DQL= 6.11D+00 SP=-4.72D-01. ITry= 3 IFail=1 DXMaxC= 3.23D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00970135 RMS(Int)= 0.08394470 Iteration 2 RMS(Cart)= 0.00391880 RMS(Int)= 0.08185625 Iteration 3 RMS(Cart)= 0.00380465 RMS(Int)= 0.07980516 Iteration 4 RMS(Cart)= 0.00370104 RMS(Int)= 0.07778860 Iteration 5 RMS(Cart)= 0.00362324 RMS(Int)= 0.07578720 Iteration 6 RMS(Cart)= 0.00354920 RMS(Int)= 0.07379855 Iteration 7 RMS(Cart)= 0.00347746 RMS(Int)= 0.07182148 Iteration 8 RMS(Cart)= 0.00340796 RMS(Int)= 0.06985487 Iteration 9 RMS(Cart)= 0.00334069 RMS(Int)= 0.06789762 Iteration 10 RMS(Cart)= 0.00327563 RMS(Int)= 0.06594862 Iteration 11 RMS(Cart)= 0.00321276 RMS(Int)= 0.06400674 Iteration 12 RMS(Cart)= 0.00315196 RMS(Int)= 0.06207088 Iteration 13 RMS(Cart)= 0.00309326 RMS(Int)= 0.06013987 Iteration 14 RMS(Cart)= 0.00303688 RMS(Int)= 0.05821238 Iteration 15 RMS(Cart)= 0.00298250 RMS(Int)= 0.05628708 Iteration 16 RMS(Cart)= 0.00293006 RMS(Int)= 0.05436249 Iteration 17 RMS(Cart)= 0.00287976 RMS(Int)= 0.05243681 Iteration 18 RMS(Cart)= 0.00283147 RMS(Int)= 0.05050797 Iteration 19 RMS(Cart)= 0.00278511 RMS(Int)= 0.04857338 Iteration 20 RMS(Cart)= 0.00274087 RMS(Int)= 0.04662965 Iteration 21 RMS(Cart)= 0.00269860 RMS(Int)= 0.04467217 Iteration 22 RMS(Cart)= 0.00265844 RMS(Int)= 0.04269427 Iteration 23 RMS(Cart)= 0.00254212 RMS(Int)= 0.04079414 Iteration 24 RMS(Cart)= 0.00240753 RMS(Int)= 0.03898459 Iteration 25 RMS(Cart)= 0.00228367 RMS(Int)= 0.03724276 Iteration 26 RMS(Cart)= 0.00016432 RMS(Int)= 0.03713884 Iteration 27 RMS(Cart)= 0.00016312 RMS(Int)= 0.03703571 Iteration 28 RMS(Cart)= 0.00016200 RMS(Int)= 0.03693332 Iteration 29 RMS(Cart)= 0.00016077 RMS(Int)= 0.03683173 Iteration 30 RMS(Cart)= 0.00015956 RMS(Int)= 0.03673093 Iteration 31 RMS(Cart)= 0.00015836 RMS(Int)= 0.03663091 Iteration 32 RMS(Cart)= 0.00015717 RMS(Int)= 0.03653167 Iteration 33 RMS(Cart)= 0.00015599 RMS(Int)= 0.03643319 Iteration 34 RMS(Cart)= 0.00015483 RMS(Int)= 0.03633547 Iteration 35 RMS(Cart)= 0.00015367 RMS(Int)= 0.03623850 Iteration 36 RMS(Cart)= 0.00015253 RMS(Int)= 0.03614227 Iteration 37 RMS(Cart)= 0.00015140 RMS(Int)= 0.03604676 Iteration 38 RMS(Cart)= 0.00015028 RMS(Int)= 0.03595198 Iteration 39 RMS(Cart)= 0.00014916 RMS(Int)= 0.03585792 Iteration 40 RMS(Cart)= 0.00014806 RMS(Int)= 0.03576456 Iteration 41 RMS(Cart)= 0.00014697 RMS(Int)= 0.03567190 Iteration 42 RMS(Cart)= 0.00014589 RMS(Int)= 0.03557993 Iteration 43 RMS(Cart)= 0.00014482 RMS(Int)= 0.03548864 Iteration 44 RMS(Cart)= 0.00014375 RMS(Int)= 0.03539803 Iteration 45 RMS(Cart)= 0.00014270 RMS(Int)= 0.03530808 Iteration 46 RMS(Cart)= 0.00014165 RMS(Int)= 0.03521880 Iteration 47 RMS(Cart)= 0.00014061 RMS(Int)= 0.03513016 Iteration 48 RMS(Cart)= 0.00013958 RMS(Int)= 0.03504217 Iteration 49 RMS(Cart)= 0.00013856 RMS(Int)= 0.03495482 Iteration 50 RMS(Cart)= 0.00013755 RMS(Int)= 0.03486810 Iteration 51 RMS(Cart)= 0.00013654 RMS(Int)= 0.03478200 Iteration 52 RMS(Cart)= 0.00013555 RMS(Int)= 0.03469651 Iteration 53 RMS(Cart)= 0.00013456 RMS(Int)= 0.03461163 Iteration 54 RMS(Cart)= 0.00013357 RMS(Int)= 0.03452735 Iteration 55 RMS(Cart)= 0.00013259 RMS(Int)= 0.03444367 Iteration 56 RMS(Cart)= 0.00013162 RMS(Int)= 0.03436056 Iteration 57 RMS(Cart)= 0.00013066 RMS(Int)= 0.03427804 Iteration 58 RMS(Cart)= 0.00012984 RMS(Int)= 0.03419598 Iteration 59 RMS(Cart)= 0.00012926 RMS(Int)= 0.03411423 Iteration 60 RMS(Cart)= 0.00012868 RMS(Int)= 0.03403277 Iteration 61 RMS(Cart)= 0.00012810 RMS(Int)= 0.03395160 Iteration 62 RMS(Cart)= 0.00012751 RMS(Int)= 0.03387072 Iteration 63 RMS(Cart)= 0.00012692 RMS(Int)= 0.03379012 Iteration 64 RMS(Cart)= 0.00012633 RMS(Int)= 0.03370978 Iteration 65 RMS(Cart)= 0.00012573 RMS(Int)= 0.03362971 Iteration 66 RMS(Cart)= 0.00012512 RMS(Int)= 0.03354990 Iteration 67 RMS(Cart)= 0.00012451 RMS(Int)= 0.03347032 Iteration 68 RMS(Cart)= 0.00012389 RMS(Int)= 0.03339096 Iteration 69 RMS(Cart)= 0.00012326 RMS(Int)= 0.03331180 Iteration 70 RMS(Cart)= 0.00012263 RMS(Int)= 0.03323283 Iteration 71 RMS(Cart)= 0.00012199 RMS(Int)= 0.03315400 Iteration 72 RMS(Cart)= 0.00012135 RMS(Int)= 0.03307527 Iteration 73 RMS(Cart)= 0.00012071 RMS(Int)= 0.03299658 Iteration 74 RMS(Cart)= 0.00012008 RMS(Int)= 0.03291783 Iteration 75 RMS(Cart)= 0.00011948 RMS(Int)= 0.03283891 Iteration 76 RMS(Cart)= 0.00011888 RMS(Int)= 0.03275966 Iteration 77 RMS(Cart)= 0.00011821 RMS(Int)= 0.03267994 Iteration 78 RMS(Cart)= 0.00011678 RMS(Int)= 0.03260013 Iteration 79 RMS(Cart)= 0.00011587 RMS(Int)= 0.03251929 Iteration 80 RMS(Cart)= 0.00011487 RMS(Int)= 0.03243669 Iteration 81 RMS(Cart)= 0.00011374 RMS(Int)= 0.03235081 Iteration 82 RMS(Cart)= 0.00011236 RMS(Int)= 0.03225778 Iteration 83 RMS(Cart)= 0.00011051 RMS(Int)= 0.03214147 Iteration 84 RMS(Cart)= 0.00010719 RMS(Int)= 0.64688382 New curvilinear step failed, DQL= 6.17D+00 SP=-8.81D-01. ITry= 4 IFail=1 DXMaxC= 3.96D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00872292 RMS(Int)= 0.07138129 Iteration 2 RMS(Cart)= 0.00414519 RMS(Int)= 0.06898128 Iteration 3 RMS(Cart)= 0.00401119 RMS(Int)= 0.06661936 Iteration 4 RMS(Cart)= 0.00388474 RMS(Int)= 0.06429288 Iteration 5 RMS(Cart)= 0.00376525 RMS(Int)= 0.06199951 Iteration 6 RMS(Cart)= 0.00365230 RMS(Int)= 0.05973711 Iteration 7 RMS(Cart)= 0.00354550 RMS(Int)= 0.05750375 Iteration 8 RMS(Cart)= 0.00344461 RMS(Int)= 0.05529760 Iteration 9 RMS(Cart)= 0.00334928 RMS(Int)= 0.05311698 Iteration 10 RMS(Cart)= 0.00325922 RMS(Int)= 0.05096037 Iteration 11 RMS(Cart)= 0.00317420 RMS(Int)= 0.04882632 Iteration 12 RMS(Cart)= 0.00309401 RMS(Int)= 0.04671348 Iteration 13 RMS(Cart)= 0.00301834 RMS(Int)= 0.04462065 Iteration 14 RMS(Cart)= 0.00292235 RMS(Int)= 0.04257965 Iteration 15 RMS(Cart)= 0.00276480 RMS(Int)= 0.04066420 Iteration 16 RMS(Cart)= 0.00259761 RMS(Int)= 0.03888455 Iteration 17 RMS(Cart)= 0.00244957 RMS(Int)= 0.03722356 Iteration 18 RMS(Cart)= 0.00231736 RMS(Int)= 0.03566721 Iteration 19 RMS(Cart)= 0.00219838 RMS(Int)= 0.03420389 Iteration 20 RMS(Cart)= 0.00207430 RMS(Int)= 0.03283449 Iteration 21 RMS(Cart)= 0.00189755 RMS(Int)= 0.03159066 Iteration 22 RMS(Cart)= 0.00174562 RMS(Int)= 0.03045373 Iteration 23 RMS(Cart)= 0.00161339 RMS(Int)= 0.02940893 Iteration 24 RMS(Cart)= 0.00149741 RMS(Int)= 0.02844426 Iteration 25 RMS(Cart)= 0.00139489 RMS(Int)= 0.02754987 Iteration 26 RMS(Cart)= 0.00130366 RMS(Int)= 0.02671756 Iteration 27 RMS(Cart)= 0.00122199 RMS(Int)= 0.02594046 Iteration 28 RMS(Cart)= 0.00114849 RMS(Int)= 0.02521272 Iteration 29 RMS(Cart)= 0.00108203 RMS(Int)= 0.02452937 Iteration 30 RMS(Cart)= 0.00102167 RMS(Int)= 0.02388609 Iteration 31 RMS(Cart)= 0.00096663 RMS(Int)= 0.02327917 Iteration 32 RMS(Cart)= 0.00091626 RMS(Int)= 0.02270534 Iteration 33 RMS(Cart)= 0.00087002 RMS(Int)= 0.02216175 Iteration 34 RMS(Cart)= 0.00082743 RMS(Int)= 0.02164587 Iteration 35 RMS(Cart)= 0.00078809 RMS(Int)= 0.02115546 Iteration 36 RMS(Cart)= 0.00075168 RMS(Int)= 0.02068853 Iteration 37 RMS(Cart)= 0.00071787 RMS(Int)= 0.02024329 Iteration 38 RMS(Cart)= 0.00068641 RMS(Int)= 0.01981813 Iteration 39 RMS(Cart)= 0.00065709 RMS(Int)= 0.01941161 Iteration 40 RMS(Cart)= 0.00062968 RMS(Int)= 0.01902242 Iteration 41 RMS(Cart)= 0.00060402 RMS(Int)= 0.01864936 Iteration 42 RMS(Cart)= 0.00057995 RMS(Int)= 0.01829134 Iteration 43 RMS(Cart)= 0.00055734 RMS(Int)= 0.01794737 Iteration 44 RMS(Cart)= 0.00053607 RMS(Int)= 0.01761652 Iteration 45 RMS(Cart)= 0.00051600 RMS(Int)= 0.01729794 Iteration 46 RMS(Cart)= 0.00049705 RMS(Int)= 0.01699084 Iteration 47 RMS(Cart)= 0.00047913 RMS(Int)= 0.01669447 Iteration 48 RMS(Cart)= 0.00001194 RMS(Int)= 0.01668752 Iteration 49 RMS(Cart)= 0.00001193 RMS(Int)= 0.01668058 Iteration 50 RMS(Cart)= 0.00001192 RMS(Int)= 0.01667364 Iteration 51 RMS(Cart)= 0.00001192 RMS(Int)= 0.01666670 Iteration 52 RMS(Cart)= 0.00001191 RMS(Int)= 0.01665976 Iteration 53 RMS(Cart)= 0.00001190 RMS(Int)= 0.01665283 Iteration 54 RMS(Cart)= 0.00001190 RMS(Int)= 0.01664590 Iteration 55 RMS(Cart)= 0.00001189 RMS(Int)= 0.01663898 Iteration 56 RMS(Cart)= 0.00001189 RMS(Int)= 0.01663206 Iteration 57 RMS(Cart)= 0.00001188 RMS(Int)= 0.01662514 Iteration 58 RMS(Cart)= 0.00001187 RMS(Int)= 0.01661822 Iteration 59 RMS(Cart)= 0.00001187 RMS(Int)= 0.01661131 Iteration 60 RMS(Cart)= 0.00001186 RMS(Int)= 0.01660441 Iteration 61 RMS(Cart)= 0.00001186 RMS(Int)= 0.01659751 Iteration 62 RMS(Cart)= 0.00001185 RMS(Int)= 0.01659061 Iteration 63 RMS(Cart)= 0.00001184 RMS(Int)= 0.01658371 Iteration 64 RMS(Cart)= 0.00001184 RMS(Int)= 0.01657682 Iteration 65 RMS(Cart)= 0.00001183 RMS(Int)= 0.01656993 Iteration 66 RMS(Cart)= 0.00001183 RMS(Int)= 0.01656305 Iteration 67 RMS(Cart)= 0.00001182 RMS(Int)= 0.01655617 Iteration 68 RMS(Cart)= 0.00001181 RMS(Int)= 0.01654929 Iteration 69 RMS(Cart)= 0.00001181 RMS(Int)= 0.01654242 Iteration 70 RMS(Cart)= 0.00001180 RMS(Int)= 0.01653555 Iteration 71 RMS(Cart)= 0.00001180 RMS(Int)= 0.01652868 Iteration 72 RMS(Cart)= 0.00001179 RMS(Int)= 0.01652182 Iteration 73 RMS(Cart)= 0.00001178 RMS(Int)= 0.01651496 Iteration 74 RMS(Cart)= 0.00001178 RMS(Int)= 0.01650810 Iteration 75 RMS(Cart)= 0.00001177 RMS(Int)= 0.01650125 Iteration 76 RMS(Cart)= 0.00001176 RMS(Int)= 0.01649441 Iteration 77 RMS(Cart)= 0.00001176 RMS(Int)= 0.01648756 Iteration 78 RMS(Cart)= 0.00001175 RMS(Int)= 0.01648072 Iteration 79 RMS(Cart)= 0.00001175 RMS(Int)= 0.01647389 Iteration 80 RMS(Cart)= 0.00001174 RMS(Int)= 0.01646705 Iteration 81 RMS(Cart)= 0.00001173 RMS(Int)= 0.01646022 Iteration 82 RMS(Cart)= 0.00001173 RMS(Int)= 0.01645340 Iteration 83 RMS(Cart)= 0.00001172 RMS(Int)= 0.01644658 Iteration 84 RMS(Cart)= 0.00001172 RMS(Int)= 0.01643976 Iteration 85 RMS(Cart)= 0.00001171 RMS(Int)= 0.01643294 Iteration 86 RMS(Cart)= 0.00001170 RMS(Int)= 0.01642613 Iteration 87 RMS(Cart)= 0.00001170 RMS(Int)= 0.01641933 Iteration 88 RMS(Cart)= 0.00001169 RMS(Int)= 0.01641252 Iteration 89 RMS(Cart)= 0.00001168 RMS(Int)= 0.01640572 Iteration 90 RMS(Cart)= 0.00001168 RMS(Int)= 0.01639893 Iteration 91 RMS(Cart)= 0.00001167 RMS(Int)= 0.01639214 Iteration 92 RMS(Cart)= 0.00001167 RMS(Int)= 0.01638535 Iteration 93 RMS(Cart)= 0.00001166 RMS(Int)= 0.01637856 Iteration 94 RMS(Cart)= 0.00001165 RMS(Int)= 0.01637178 Iteration 95 RMS(Cart)= 0.00001165 RMS(Int)= 0.01636500 Iteration 96 RMS(Cart)= 0.00001164 RMS(Int)= 0.01635823 Iteration 97 RMS(Cart)= 0.00001163 RMS(Int)= 0.01635146 Iteration 98 RMS(Cart)= 0.00001163 RMS(Int)= 0.01634470 Iteration 99 RMS(Cart)= 0.00001162 RMS(Int)= 0.01633793 Iteration100 RMS(Cart)= 0.00001162 RMS(Int)= 0.01633118 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 4.19D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00752753 RMS(Int)= 0.05891857 Iteration 2 RMS(Cart)= 0.00677626 RMS(Int)= 0.05448846 Iteration 3 RMS(Cart)= 0.00651039 RMS(Int)= 0.05009098 Iteration 4 RMS(Cart)= 0.00627626 RMS(Int)= 0.04571558 Iteration 5 RMS(Cart)= 0.00603417 RMS(Int)= 0.04141503 Iteration 6 RMS(Cart)= 0.00553995 RMS(Int)= 0.03754179 Iteration 7 RMS(Cart)= 0.00502367 RMS(Int)= 0.03411759 Iteration 8 RMS(Cart)= 0.00449273 RMS(Int)= 0.03112364 Iteration 9 RMS(Cart)= 0.00381883 RMS(Int)= 0.02862800 Iteration 10 RMS(Cart)= 0.00330700 RMS(Int)= 0.02650086 Iteration 11 RMS(Cart)= 0.00290676 RMS(Int)= 0.02465573 Iteration 12 RMS(Cart)= 0.00258688 RMS(Int)= 0.02303200 Iteration 13 RMS(Cart)= 0.00232603 RMS(Int)= 0.02158612 Iteration 14 RMS(Cart)= 0.00211354 RMS(Int)= 0.02028343 Iteration 15 RMS(Cart)= 0.00193334 RMS(Int)= 0.01910080 Iteration 16 RMS(Cart)= 0.00178341 RMS(Int)= 0.01801722 Iteration 17 RMS(Cart)= 0.00165620 RMS(Int)= 0.01701703 Iteration 18 RMS(Cart)= 0.00154800 RMS(Int)= 0.01608735 Iteration 19 RMS(Cart)= 0.00145542 RMS(Int)= 0.01521769 Iteration 20 RMS(Cart)= 0.00137594 RMS(Int)= 0.01439936 Iteration 21 RMS(Cart)= 0.00130760 RMS(Int)= 0.01362503 Iteration 22 RMS(Cart)= 0.00124882 RMS(Int)= 0.01288849 Iteration 23 RMS(Cart)= 0.00119819 RMS(Int)= 0.01218448 Iteration 24 RMS(Cart)= 0.00115455 RMS(Int)= 0.01150852 Iteration 25 RMS(Cart)= 0.00111744 RMS(Int)= 0.01085651 Iteration 26 RMS(Cart)= 0.00108560 RMS(Int)= 0.01022510 Iteration 27 RMS(Cart)= 0.00105855 RMS(Int)= 0.00961132 Iteration 28 RMS(Cart)= 0.00103570 RMS(Int)= 0.00901258 Iteration 29 RMS(Cart)= 0.00101655 RMS(Int)= 0.00842661 Iteration 30 RMS(Cart)= 0.00100068 RMS(Int)= 0.00785143 Iteration 31 RMS(Cart)= 0.00098769 RMS(Int)= 0.00728531 Iteration 32 RMS(Cart)= 0.00097724 RMS(Int)= 0.00672678 Iteration 33 RMS(Cart)= 0.00096904 RMS(Int)= 0.00617454 Iteration 34 RMS(Cart)= 0.00096277 RMS(Int)= 0.00562753 Iteration 35 RMS(Cart)= 0.00095828 RMS(Int)= 0.00508483 Iteration 36 RMS(Cart)= 0.00095540 RMS(Int)= 0.00454570 Iteration 37 RMS(Cart)= 0.00095389 RMS(Int)= 0.00400962 Iteration 38 RMS(Cart)= 0.00095383 RMS(Int)= 0.00347624 Iteration 39 RMS(Cart)= 0.00095515 RMS(Int)= 0.00294553 Iteration 40 RMS(Cart)= 0.00095812 RMS(Int)= 0.00241796 Iteration 41 RMS(Cart)= 0.00096328 RMS(Int)= 0.00189501 Iteration 42 RMS(Cart)= 0.00097187 RMS(Int)= 0.00138096 Iteration 43 RMS(Cart)= 0.00098634 RMS(Int)= 0.00089037 Iteration 44 RMS(Cart)= 0.00100419 RMS(Int)= 0.00049120 Iteration 45 RMS(Cart)= 0.00077476 RMS(Int)= 0.00035159 Iteration 46 RMS(Cart)= 0.00000294 RMS(Int)= 0.00034694 Iteration 47 RMS(Cart)= 0.00000017 RMS(Int)= 0.00034694 ITry= 6 IFail=0 DXMaxC= 4.57D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54522 0.00018 0.00000 0.00100 0.00050 2.54572 R2 2.75748 0.00005 0.00000 -0.00137 -0.00068 2.75680 R3 2.05665 -0.00013 0.00000 0.00008 0.00004 2.05669 R4 2.78422 0.00087 0.00000 -0.00003 -0.00002 2.78419 R5 2.05965 -0.00023 0.00000 -0.00197 -0.00099 2.05866 R6 2.80983 -0.00135 0.00000 -0.00153 -0.00076 2.80906 R7 2.53092 0.00460 0.00000 0.01699 0.00850 2.53942 R8 2.78441 0.00068 0.00000 -0.00030 -0.00015 2.78426 R9 2.54023 -0.00348 0.00000 -0.00594 -0.00297 2.53726 R10 2.54597 -0.00036 0.00000 -0.00103 -0.00051 2.54546 R11 2.05999 -0.00017 0.00000 -0.00154 -0.00077 2.05922 R12 2.05655 -0.00017 0.00000 -0.00053 -0.00026 2.05629 R13 2.65455 0.00140 0.00000 0.01074 0.00537 2.65992 R14 6.32342 -0.00047 0.00000 0.11259 0.05630 6.37972 R15 2.64848 0.00263 0.00000 0.01413 0.00706 2.65554 R16 2.03694 0.00078 0.00000 0.00273 0.00137 2.03830 R17 2.05374 -0.00057 0.00000 0.00142 0.00071 2.05446 R18 2.05150 -0.00121 0.00000 -0.00707 -0.00353 2.04797 R19 2.03674 0.00023 0.00000 0.00100 0.00050 2.03724 A1 2.10322 0.00040 0.00000 0.00503 0.00247 2.10569 A2 2.13090 -0.00010 0.00000 -0.00134 -0.00066 2.13024 A3 2.04906 -0.00029 0.00000 -0.00363 -0.00180 2.04725 A4 2.12971 -0.00051 0.00000 -0.00373 -0.00191 2.12780 A5 2.12142 0.00034 0.00000 0.00352 0.00178 2.12320 A6 2.03199 0.00017 0.00000 0.00019 0.00012 2.03211 A7 2.03843 -0.00013 0.00000 0.00276 0.00134 2.03977 A8 2.09869 0.00210 0.00000 0.00880 0.00442 2.10311 A9 2.14579 -0.00197 0.00000 -0.01140 -0.00568 2.14010 A10 2.03551 0.00085 0.00000 0.00570 0.00280 2.03831 A11 2.15491 -0.00393 0.00000 -0.02625 -0.01312 2.14180 A12 2.09276 0.00307 0.00000 0.02050 0.01026 2.10302 A13 2.13127 -0.00065 0.00000 -0.00442 -0.00224 2.12903 A14 2.03140 0.00031 0.00000 0.00008 0.00006 2.03146 A15 2.12046 0.00034 0.00000 0.00435 0.00219 2.12265 A16 2.10391 0.00012 0.00000 0.00142 0.00068 2.10459 A17 2.04876 -0.00012 0.00000 -0.00178 -0.00088 2.04789 A18 2.13051 0.00001 0.00000 0.00037 0.00020 2.13071 A19 3.09490 -0.00062 0.00000 0.09222 0.04611 3.14101 A20 2.41944 0.00055 0.00000 -0.02230 -0.01115 2.40829 A21 2.13357 -0.00159 0.00000 -0.06411 -0.03412 2.09946 A22 2.15055 0.00104 0.00000 0.01024 0.00415 2.15470 A23 2.17388 -0.00177 0.00000 -0.00604 -0.00168 2.17220 A24 1.98965 0.00059 0.00000 0.03089 0.01486 2.00451 A25 0.13236 -0.00054 0.00000 0.15689 0.07937 0.21172 A26 1.95875 0.00073 0.00000 -0.00425 -0.00252 1.95623 A27 2.14840 -0.00009 0.00000 -0.00267 -0.00134 2.14706 A28 2.15874 0.00007 0.00000 -0.00314 -0.00158 2.15716 A29 1.97602 0.00002 0.00000 0.00591 0.00295 1.97896 D1 0.01611 0.00000 0.00000 -0.01393 -0.00697 0.00914 D2 -3.13785 0.00012 0.00000 -0.01578 -0.00790 3.13744 D3 -3.13070 -0.00005 0.00000 0.00026 0.00013 -3.13057 D4 -0.00147 0.00007 0.00000 -0.00159 -0.00080 -0.00227 D5 0.07979 -0.00022 0.00000 -0.02349 -0.01175 0.06805 D6 -3.06372 -0.00018 0.00000 -0.01690 -0.00846 -3.07218 D7 -3.05682 -0.00017 0.00000 -0.03704 -0.01852 -3.07534 D8 0.08286 -0.00013 0.00000 -0.03045 -0.01523 0.06762 D9 -0.17777 0.00032 0.00000 0.03996 0.01996 -0.15781 D10 2.93952 0.00044 0.00000 0.04697 0.02347 2.96299 D11 2.97558 0.00020 0.00000 0.04170 0.02084 2.99642 D12 -0.19031 0.00032 0.00000 0.04871 0.02435 -0.16597 D13 0.24085 -0.00031 0.00000 -0.02911 -0.01457 0.22628 D14 -2.89670 -0.00024 0.00000 -0.01301 -0.00656 -2.90326 D15 -2.87573 -0.00050 0.00000 -0.03664 -0.01831 -2.89404 D16 0.26991 -0.00042 0.00000 -0.02053 -0.01031 0.25960 D17 -3.13146 -0.00007 0.00000 0.00732 0.00367 -3.12779 D18 0.01852 -0.00021 0.00000 -0.00787 -0.00393 0.01459 D19 -0.01572 0.00008 0.00000 0.01500 0.00749 -0.00822 D20 3.13426 -0.00006 0.00000 -0.00019 -0.00010 3.13416 D21 -0.15985 0.00016 0.00000 -0.00531 -0.00265 -0.16250 D22 2.99294 0.00007 0.00000 -0.00646 -0.00322 2.98972 D23 2.97785 0.00007 0.00000 -0.02092 -0.01052 2.96733 D24 -0.15254 -0.00002 0.00000 -0.02208 -0.01109 -0.16364 D25 0.17108 -0.00069 0.00000 0.17768 0.08817 0.25925 D26 -3.12640 -0.00032 0.00000 -0.00892 -0.00438 -3.13079 D27 0.02000 0.00009 0.00000 0.00587 0.00354 0.02355 D28 -2.96635 -0.00060 0.00000 0.19433 0.09648 -2.86986 D29 0.01936 -0.00024 0.00000 0.00773 0.00393 0.02329 D30 -3.11742 0.00017 0.00000 0.02252 0.01186 -3.10556 D31 -0.00206 0.00004 0.00000 0.03246 0.01621 0.01415 D32 3.14154 0.00000 0.00000 0.02556 0.01277 -3.12887 D33 3.12777 0.00014 0.00000 0.03364 0.01680 -3.13862 D34 -0.01181 0.00010 0.00000 0.02674 0.01336 0.00154 D35 -2.69062 0.00004 0.00000 -0.33387 -0.16694 -2.85755 D36 0.95140 0.00029 0.00000 -0.71129 -0.35523 0.59616 D37 -2.04753 -0.00010 0.00000 -0.53974 -0.26984 -2.31737 D38 2.87259 -0.00012 0.00000 -0.58614 -0.29351 2.57908 Item Value Threshold Converged? Maximum Force 0.004604 0.000450 NO RMS Force 0.001048 0.000300 NO Maximum Displacement 0.456994 0.001800 NO RMS Displacement 0.099738 0.001200 NO Predicted change in Energy= 1.305226D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.110672 1.569967 0.736890 2 6 0 -1.835758 1.157045 0.874237 3 6 0 -0.711404 2.107303 0.933786 4 6 0 -1.017131 3.529802 0.629340 5 6 0 -2.440282 3.908898 0.587722 6 6 0 -3.424800 2.990547 0.629727 7 1 0 -3.943845 0.870560 0.702759 8 1 0 -1.583010 0.100812 0.959507 9 1 0 -2.655731 4.974291 0.510584 10 1 0 -4.476119 3.268006 0.587388 11 8 0 3.096072 3.459262 -0.292178 12 16 0 4.412413 3.049097 -0.575477 13 8 0 5.714423 3.339687 -0.133825 14 6 0 -0.061817 4.441440 0.386379 15 1 0 -0.269598 5.478297 0.173814 16 1 0 1.003661 4.226088 0.368464 17 6 0 0.518976 1.687619 1.274135 18 1 0 1.371817 2.352774 1.342828 19 1 0 0.756834 0.661661 1.504454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347136 0.000000 3 C 2.466573 1.473332 0.000000 4 C 2.869745 2.521924 1.486493 0.000000 5 C 2.437678 2.832002 2.520818 1.473365 0.000000 6 C 1.458838 2.438559 2.869684 2.467320 1.347000 7 H 1.088353 2.134364 3.468656 3.955074 3.391966 8 H 2.131133 1.089395 2.187776 3.491018 3.921054 9 H 3.442035 3.921220 3.489861 2.187616 1.089692 10 H 2.184063 3.392631 3.954782 3.469135 2.134333 11 O 6.569025 5.566298 4.222282 4.215758 5.623844 12 S 7.778621 6.687389 5.423869 5.582348 7.003693 13 O 9.042807 7.923721 6.629466 6.777344 8.206330 14 C 4.202824 3.764588 2.483911 1.342661 2.445657 15 H 4.864545 4.649373 3.483727 2.136104 2.710388 16 H 4.911054 4.211547 2.783934 2.153247 3.465462 17 C 3.671079 2.446671 1.343804 2.483752 3.763304 18 H 4.590496 3.455123 2.137143 2.757087 4.186144 19 H 4.046205 2.713690 2.138052 3.484108 4.648279 6 7 8 9 10 6 C 0.000000 7 H 2.183824 0.000000 8 H 3.442603 2.496392 0.000000 9 H 2.130939 4.305436 5.010296 0.000000 10 H 1.088140 2.458531 4.305772 2.496221 0.000000 11 O 6.602377 7.566486 5.894041 6.001915 7.625503 12 S 7.929556 8.729660 6.855193 7.405712 8.966950 13 O 9.177707 10.003929 8.058426 8.552583 10.216283 14 C 3.670690 5.284072 4.635036 2.650990 4.572026 15 H 4.043768 5.917019 5.591039 2.461924 4.769827 16 H 4.605007 5.987415 4.904906 3.737802 5.567212 17 C 4.203125 4.572836 2.652413 4.632925 5.283959 18 H 4.891094 5.555439 3.734872 4.877102 5.967134 19 H 4.865688 4.773126 2.467061 5.588574 5.917588 11 12 13 14 15 11 O 0.000000 12 S 1.407568 0.000000 13 O 2.625859 1.405251 0.000000 14 C 3.376000 4.783568 5.903340 0.000000 15 H 3.952390 5.327633 6.362138 1.078624 0.000000 16 H 2.324361 3.727723 4.819676 1.087171 1.796415 17 C 3.497639 4.520347 5.630662 2.951095 4.025145 18 H 2.621186 3.661965 4.691773 2.707882 3.718834 19 H 4.065280 4.836241 5.868005 4.025793 5.101387 16 17 18 19 16 H 0.000000 17 C 2.738427 0.000000 18 H 2.143415 1.083737 0.000000 19 H 3.749205 1.078060 1.806707 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 -3.903052 -0.887884 -0.363017 2 6 0 -2.708961 -1.471680 -0.143693 3 6 0 -1.521031 -0.692515 0.246731 4 6 0 -1.639872 0.788089 0.188859 5 6 0 -2.997529 1.339806 0.036611 6 6 0 -4.060211 0.556407 -0.230606 7 1 0 -4.784395 -1.462419 -0.641685 8 1 0 -2.574080 -2.548898 -0.234202 9 1 0 -3.096071 2.419935 0.141686 10 1 0 -5.061640 0.963532 -0.354851 11 8 0 2.539677 0.381397 -0.183407 12 16 0 3.838476 -0.129155 -0.366995 13 8 0 5.080341 -0.084308 0.289123 14 6 0 -0.576139 1.604638 0.255622 15 1 0 -0.649357 2.680324 0.224490 16 1 0 0.454275 1.267233 0.335287 17 6 0 -0.402135 -1.313957 0.656232 18 1 0 0.490054 -0.781475 0.964369 19 1 0 -0.300974 -2.385878 0.710679 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8514587 0.2951392 0.2726447 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 306.3364585401 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 0.017902 -0.000273 -0.000598 Ang= 2.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.145529688904E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 0.9996 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 0.000177706 -0.000130330 -0.000072317 2 6 -0.000430748 -0.000134497 0.000108120 3 6 0.001193294 -0.000703773 0.000271799 4 6 0.001173573 0.000244088 0.000276993 5 6 -0.000337272 0.000219052 0.000054865 6 6 0.000119406 0.000041194 0.000136306 7 1 0.000033645 0.000025849 0.000022306 8 1 -0.000031133 0.000067707 0.000025143 9 1 0.000015629 -0.000044881 -0.000196662 10 1 0.000036167 -0.000019177 -0.000040171 11 8 0.000476523 -0.000268088 0.000754324 12 16 -0.000557685 0.000686492 0.000273677 13 8 -0.000383015 -0.000262167 -0.000303209 14 6 0.000679370 0.000839418 -0.000314147 15 1 -0.000487632 0.000323162 -0.000174345 16 1 -0.000991566 -0.001502989 0.000077503 17 6 -0.000273940 0.000969399 -0.000386860 18 1 -0.000335974 -0.000482401 -0.000411017 19 1 -0.000076347 0.000131940 -0.000102309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001502989 RMS 0.000471255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001324079 RMS 0.000423850 Search for a saddle point. Step number 51 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 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00041 0.00049 0.00109 0.00435 0.00819 Eigenvalues --- 0.01022 0.01809 0.01925 0.02113 0.02308 Eigenvalues --- 0.02337 0.02719 0.02948 0.03017 0.03829 Eigenvalues --- 0.04267 0.04599 0.06969 0.07937 0.09402 Eigenvalues --- 0.10355 0.10680 0.10942 0.11146 0.11215 Eigenvalues --- 0.12553 0.14313 0.14842 0.14889 0.16587 Eigenvalues --- 0.17168 0.23074 0.26131 0.26261 0.26494 Eigenvalues --- 0.26702 0.27499 0.27633 0.27858 0.28067 Eigenvalues --- 0.37868 0.40204 0.40615 0.43857 0.45922 Eigenvalues --- 0.51296 0.63890 0.66250 0.69658 0.73662 Eigenvalues --- 2.24036 Eigenvectors required to have negative eigenvalues: D35 D37 D36 D38 A19 1 0.55922 0.45866 0.44211 0.41966 -0.19645 D15 D16 D13 D14 D10 1 -0.09651 -0.09356 -0.08421 -0.08126 0.07722 RFO step: Lambda0=1.804826466D-04 Lambda=-2.32624024D-04. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 6.11D+00 SP=-5.20D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.12D+00 SP=-5.16D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.13D+00 SP=-5.22D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 571 Max:0.765609E-02 RMS:0.191510E-02 Conv:0.871969E-05 SLEqS3 Cycle: 571 Max:0.765609E-02 RMS:0.191510E-02 Conv:0.871969E-05 New curvilinear step failed, DQL= 6.13D+00 SP=-5.38D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 571 Max:0.569464E-03 RMS:0.136203E-03 Conv:0.149701E-04 SLEqS3 Cycle: 571 Max:0.569464E-03 RMS:0.136203E-03 Conv:0.149701E-04 New curvilinear step failed, DQL= 6.14D+00 SP=-5.42D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.15D+00 SP=-5.49D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.15D+00 SP=-5.53D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.17D+00 SP=-5.52D-01. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.20D+00 SP=-5.58D-01. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.24D+00 SP=-5.64D-01. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.03866220 RMS(Int)= 0.71481719 XScale= 0.11520648 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00773244 RMS(Int)= 0.71103142 XScale= 0.11404440 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00154649 RMS(Int)= 0.69929991 XScale= 0.11381797 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00030930 RMS(Int)= 0.07696028 XScale=621.02374116 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00030930 RMS(Int)= 0.69933566 XScale= 0.11381700 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00030880 RMS(Int)= 0.69933495 XScale= 0.11381713 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00006176 RMS(Int)= 0.07695298 XScale=440.94852915 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00006176 RMS(Int)= 0.07698738 XScale=203.22935373 RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00006176 RMS(Int)= 0.69389212 XScale= 0.11474549 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00006172 RMS(Int)= 0.69384533 XScale= 0.11475353 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00001234 RMS(Int)= 0.07701471 XScale=153.25758914 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00001234 RMS(Int)= 0.07706750 XScale=105.62915387 RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00001234 RMS(Int)= 0.07719479 XScale= 61.57959564 RedQX1 iteration 8 Try 4 RMS(Cart)= 0.00001234 RMS(Int)= 0.07779390 XScale= 21.91802454 RedQX1 iteration 8 Try 5 RMS(Cart)= 0.00001234 RMS(Int)= 0.69387504 XScale= 0.11474843 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00001234 RMS(Int)= 0.69387128 XScale= 0.11474907 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000247 RMS(Int)= 0.07830849 XScale= 14.55713403 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.08000170 XScale= 7.38474206 RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.19492159 XScale= 0.47622572 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000247 RMS(Int)= 0.19487572 XScale= 0.47637190 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.08091676 XScale= 5.97395301 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.08251991 XScale= 4.57101271 RedQX1 iteration 12 Try 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.08592601 XScale= 3.17675878 RedQX1 iteration 12 Try 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.09652943 XScale= 1.79509807 RedQX1 iteration 12 Try 5 RMS(Cart)= 0.00000049 RMS(Int)= 0.19462580 XScale= 0.47717008 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.19462213 XScale= 0.47718180 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.10158783 XScale= 1.52182563 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54572 -0.00017 0.00000 -0.00086 0.00000 2.54572 R2 2.75680 0.00014 0.00000 0.00034 0.00000 2.75680 R3 2.05669 -0.00004 0.00000 -0.00003 0.00000 2.05669 R4 2.78419 0.00023 0.00000 0.00104 0.00000 2.78420 R5 2.05866 -0.00007 0.00000 -0.00017 0.00000 2.05866 R6 2.80906 0.00004 0.00000 0.00127 0.00000 2.80907 R7 2.53942 -0.00105 0.00000 -0.00607 -0.00002 2.53941 R8 2.78426 0.00017 0.00000 0.00081 0.00000 2.78426 R9 2.53726 -0.00108 0.00000 0.00040 0.00000 2.53726 R10 2.54546 -0.00004 0.00000 -0.00010 0.00000 2.54546 R11 2.05922 -0.00003 0.00000 -0.00007 0.00000 2.05922 R12 2.05629 -0.00004 0.00000 -0.00013 0.00000 2.05629 R13 2.65992 -0.00100 0.00000 -0.00475 -0.00001 2.65991 R14 6.37972 -0.00063 0.00000 -0.03434 -0.00009 6.37963 R15 2.65554 -0.00050 0.00000 -0.00306 -0.00001 2.65553 R16 2.03830 0.00044 0.00000 0.00070 0.00000 2.03831 R17 2.05446 -0.00068 0.00000 -0.00167 0.00000 2.05445 R18 2.04797 -0.00059 0.00000 -0.00280 -0.00001 2.04796 R19 2.03724 -0.00016 0.00000 -0.00009 0.00000 2.03724 A1 2.10569 0.00010 0.00000 -0.00028 0.00000 2.10569 A2 2.13024 -0.00005 0.00000 -0.00001 0.00000 2.13024 A3 2.04725 -0.00005 0.00000 0.00029 0.00000 2.04725 A4 2.12780 -0.00006 0.00000 0.00058 0.00000 2.12781 A5 2.12320 0.00002 0.00000 -0.00041 0.00000 2.12320 A6 2.03211 0.00004 0.00000 -0.00016 0.00000 2.03211 A7 2.03977 -0.00008 0.00000 -0.00230 -0.00001 2.03977 A8 2.10311 0.00045 0.00000 0.00040 0.00000 2.10311 A9 2.14010 -0.00037 0.00000 0.00176 0.00000 2.14011 A10 2.03831 0.00022 0.00000 -0.00040 0.00000 2.03831 A11 2.14180 -0.00081 0.00000 0.00436 0.00001 2.14181 A12 2.10302 0.00059 0.00000 -0.00390 -0.00001 2.10301 A13 2.12903 -0.00023 0.00000 -0.00035 0.00000 2.12903 A14 2.03146 0.00011 0.00000 0.00002 0.00000 2.03146 A15 2.12265 0.00012 0.00000 0.00028 0.00000 2.12265 A16 2.10459 0.00011 0.00000 -0.00011 0.00000 2.10459 A17 2.04789 -0.00006 0.00000 0.00003 0.00000 2.04789 A18 2.13071 -0.00005 0.00000 0.00009 0.00000 2.13071 A19 3.14101 -0.00060 0.00000 0.22978 0.00058 3.14159 A20 2.40829 0.00061 0.00000 0.00568 0.00001 2.40830 A21 2.09946 -0.00101 0.00000 0.00973 0.00002 2.09948 A22 2.15470 0.00052 0.00000 0.00316 0.00001 2.15471 A23 2.17220 -0.00132 0.00000 -0.01866 -0.00005 2.17215 A24 2.00451 0.00061 0.00000 0.00129 0.00000 2.00451 A25 0.21172 -0.00075 0.00000 -0.06545 -0.00017 0.21156 A26 1.95623 0.00080 0.00000 0.01550 0.00004 1.95627 A27 2.14706 0.00013 0.00000 0.00105 0.00000 2.14706 A28 2.15716 -0.00012 0.00000 -0.00169 0.00000 2.15716 A29 1.97896 -0.00001 0.00000 0.00064 0.00000 1.97897 D1 0.00914 0.00004 0.00000 0.00417 0.00001 0.00915 D2 3.13744 0.00017 0.00000 0.00440 0.00001 3.13745 D3 -3.13057 -0.00006 0.00000 0.00123 0.00000 -3.13057 D4 -0.00227 0.00007 0.00000 0.00145 0.00000 -0.00227 D5 0.06805 -0.00010 0.00000 0.00626 0.00002 0.06806 D6 -3.07218 -0.00011 0.00000 0.00334 0.00001 -3.07217 D7 -3.07534 -0.00001 0.00000 0.00907 0.00002 -3.07531 D8 0.06762 -0.00002 0.00000 0.00615 0.00002 0.06764 D9 -0.15781 0.00019 0.00000 -0.01463 -0.00004 -0.15785 D10 2.96299 0.00037 0.00000 -0.02190 -0.00006 2.96293 D11 2.99642 0.00006 0.00000 -0.01484 -0.00004 2.99638 D12 -0.16597 0.00024 0.00000 -0.02212 -0.00006 -0.16602 D13 0.22628 -0.00029 0.00000 0.01496 0.00004 0.22632 D14 -2.90326 -0.00029 0.00000 0.00909 0.00002 -2.90324 D15 -2.89404 -0.00049 0.00000 0.02242 0.00006 -2.89398 D16 0.25960 -0.00048 0.00000 0.01655 0.00004 0.25964 D17 -3.12779 -0.00045 0.00000 -0.00161 0.00000 -3.12780 D18 0.01459 -0.00005 0.00000 0.00061 0.00000 0.01459 D19 -0.00822 -0.00025 0.00000 -0.00937 -0.00002 -0.00825 D20 3.13416 0.00015 0.00000 -0.00714 -0.00002 3.13414 D21 -0.16250 0.00025 0.00000 -0.00580 -0.00001 -0.16251 D22 2.98972 0.00019 0.00000 -0.00108 0.00000 2.98972 D23 2.96733 0.00023 0.00000 0.00000 0.00000 2.96733 D24 -0.16364 0.00018 0.00000 0.00472 0.00001 -0.16362 D25 0.25925 -0.00092 0.00000 -0.05604 -0.00014 0.25911 D26 -3.13079 -0.00026 0.00000 0.01485 0.00004 -3.13075 D27 0.02355 0.00007 0.00000 0.01512 0.00004 0.02359 D28 -2.86986 -0.00091 0.00000 -0.06215 -0.00016 -2.87002 D29 0.02329 -0.00025 0.00000 0.00874 0.00002 0.02331 D30 -3.10556 0.00008 0.00000 0.00901 0.00002 -3.10554 D31 0.01415 -0.00006 0.00000 -0.00513 -0.00001 0.01414 D32 -3.12887 -0.00005 0.00000 -0.00207 -0.00001 -3.12888 D33 -3.13862 0.00000 0.00000 -0.01010 -0.00003 -3.13864 D34 0.00154 0.00000 0.00000 -0.00704 -0.00002 0.00152 D35 -2.85755 0.00001 0.00000 -0.63909 0.23341 -2.62414 D36 0.59616 0.00043 0.00000 -0.06271 -0.23519 0.36097 D37 -2.31737 -0.00019 0.00000 -0.12791 -0.23536 -2.55273 D38 2.57908 -0.00023 0.00000 -0.11076 -0.23531 2.34377 Item Value Threshold Converged? Maximum Force 0.001324 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.003472 0.001800 NO RMS Displacement 0.000489 0.001200 YES Predicted change in Energy= 2.345903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.110841 1.570093 0.737000 2 6 0 -1.835968 1.157021 0.874269 3 6 0 -0.711495 2.107144 0.933740 4 6 0 -1.017069 3.529670 0.629256 5 6 0 -2.440178 3.908940 0.587730 6 6 0 -3.424804 2.990709 0.629834 7 1 0 -3.944099 0.870785 0.702930 8 1 0 -1.583342 0.100757 0.959529 9 1 0 -2.655502 4.974355 0.510565 10 1 0 -4.476093 3.268295 0.587570 11 8 0 3.096137 3.458745 -0.292123 12 16 0 4.412745 3.049125 -0.574939 13 8 0 5.714611 3.341524 -0.134067 14 6 0 -0.061670 4.441193 0.386195 15 1 0 -0.269340 5.478074 0.173635 16 1 0 1.003770 4.225667 0.368197 17 6 0 0.518837 1.687330 1.274073 18 1 0 1.371759 2.352379 1.342706 19 1 0 0.756572 0.661352 1.504434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347135 0.000000 3 C 2.466574 1.473333 0.000000 4 C 2.869744 2.521922 1.486494 0.000000 5 C 2.437678 2.832001 2.520820 1.473366 0.000000 6 C 1.458838 2.438558 2.869685 2.467320 1.347000 7 H 1.088353 2.134363 3.468657 3.955073 3.391966 8 H 2.131131 1.089395 2.187777 3.491015 3.921053 9 H 3.442035 3.921219 3.489862 2.187617 1.089692 10 H 2.184064 3.392630 3.954782 3.469136 2.134333 11 O 6.569070 5.566334 4.222278 4.215737 5.623842 12 S 7.779014 6.687801 5.424139 5.582463 7.003830 13 O 9.043524 7.924648 6.630140 6.777432 8.206311 14 C 4.202823 3.764590 2.483921 1.342662 2.445651 15 H 4.864547 4.649377 3.483738 2.136110 2.710386 16 H 4.911019 4.211509 2.783902 2.153219 3.465441 17 C 3.671069 2.446666 1.343796 2.483750 3.763294 18 H 4.590485 3.455116 2.137134 2.757086 4.186136 19 H 4.046188 2.713679 2.138042 3.484104 4.648266 6 7 8 9 10 6 C 0.000000 7 H 2.183825 0.000000 8 H 3.442602 2.496389 0.000000 9 H 2.130939 4.305436 5.010295 0.000000 10 H 1.088140 2.458533 4.305771 2.496222 0.000000 11 O 6.602405 7.566545 5.894085 6.001895 7.625536 12 S 7.929822 8.730118 6.855693 7.405738 8.967213 13 O 9.177992 10.004789 8.059692 8.552221 10.216485 14 C 3.670686 5.284069 4.635038 2.650980 4.572021 15 H 4.043767 5.917019 5.591043 2.461914 4.769825 16 H 4.604980 5.987377 4.904864 3.737790 5.567188 17 C 4.203111 4.572827 2.652415 4.632915 5.283944 18 H 4.891081 5.555428 3.734869 4.877095 5.967119 19 H 4.865669 4.773109 2.467059 5.588561 5.917564 11 12 13 14 15 11 O 0.000000 12 S 1.407562 0.000000 13 O 2.625857 1.405248 0.000000 14 C 3.375954 4.783516 5.902996 0.000000 15 H 3.952349 5.327484 6.361384 1.078625 0.000000 16 H 2.324262 3.727582 4.819337 1.087169 1.796437 17 C 3.497622 4.520604 5.631633 2.951114 4.025162 18 H 2.621105 3.662023 4.692508 2.707910 3.718858 19 H 4.065291 4.836616 5.869426 4.025813 5.101404 16 17 18 19 16 H 0.000000 17 C 2.738417 0.000000 18 H 2.143430 1.083733 0.000000 19 H 3.749197 1.078060 1.806705 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 -3.903361 -0.887517 -0.362847 2 6 0 -2.709350 -1.471534 -0.143682 3 6 0 -1.521228 -0.692592 0.246611 4 6 0 -1.639798 0.788035 0.188733 5 6 0 -2.997375 1.340004 0.036669 6 6 0 -4.060238 0.556802 -0.230401 7 1 0 -4.784843 -1.461887 -0.641413 8 1 0 -2.574676 -2.548773 -0.234230 9 1 0 -3.095700 2.420153 0.141745 10 1 0 -5.061609 0.964111 -0.354505 11 8 0 2.539650 0.380620 -0.183637 12 16 0 3.838644 -0.129619 -0.366667 13 8 0 5.080687 -0.082945 0.288980 14 6 0 -0.575912 1.604398 0.255348 15 1 0 -0.648938 2.680098 0.224244 16 1 0 0.454437 1.266763 0.334852 17 6 0 -0.402422 -1.314239 0.656019 18 1 0 0.489900 -0.781930 0.964054 19 1 0 -0.301470 -2.386179 0.710481 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8519319 0.2951166 0.2726244 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 306.3350843320 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000000 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.145530982819E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9996 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 0.000176778 -0.000129703 -0.000072398 2 6 -0.000429807 -0.000134964 0.000108167 3 6 0.001183228 -0.000699524 0.000268984 4 6 0.001170545 0.000246048 0.000277390 5 6 -0.000337318 0.000218215 0.000054653 6 6 0.000119250 0.000041142 0.000136087 7 1 0.000033568 0.000025941 0.000022366 8 1 -0.000030946 0.000067606 0.000025251 9 1 0.000015573 -0.000044894 -0.000196091 10 1 0.000036112 -0.000019206 -0.000040286 11 8 0.000471664 -0.000266313 0.000756074 12 16 -0.000554417 0.000685125 0.000271018 13 8 -0.000381049 -0.000262592 -0.000302245 14 6 0.000678762 0.000834826 -0.000313433 15 1 -0.000486484 0.000321575 -0.000174721 16 1 -0.000988998 -0.001499262 0.000077398 17 6 -0.000266799 0.000965839 -0.000384620 18 1 -0.000334100 -0.000481242 -0.000411094 19 1 -0.000075562 0.000131384 -0.000102499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001499262 RMS 0.000469517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001321314 RMS 0.000420174 Search for a saddle point. Step number 52 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 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00031 0.00005 0.00105 0.00433 0.00819 Eigenvalues --- 0.01020 0.01807 0.01906 0.02112 0.02305 Eigenvalues --- 0.02337 0.02718 0.02943 0.03017 0.03828 Eigenvalues --- 0.04224 0.04582 0.06955 0.07700 0.09339 Eigenvalues --- 0.10351 0.10674 0.10942 0.11145 0.11212 Eigenvalues --- 0.12176 0.14087 0.14837 0.14888 0.16550 Eigenvalues --- 0.17164 0.22906 0.26129 0.26261 0.26492 Eigenvalues --- 0.26689 0.27488 0.27630 0.27843 0.28066 Eigenvalues --- 0.37859 0.40194 0.40592 0.43844 0.45921 Eigenvalues --- 0.51280 0.63890 0.66249 0.69655 0.73657 Eigenvalues --- 2.21580 Eigenvectors required to have negative eigenvalues: D35 D37 D38 D36 A19 1 0.55817 0.47277 0.43654 0.41788 -0.26098 D15 A25 D16 D28 D13 1 -0.05777 0.05526 -0.05389 0.05250 -0.04906 RFO step: Lambda0=2.546925251D-05 Lambda=-1.07026871D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00218826 RMS(Int)= 0.01664998 Iteration 2 RMS(Cart)= 0.00866541 RMS(Int)= 0.01192697 SLEqS3 Cycle: 95 Max:0.252549E-01 RMS: 593.888 Conv:0.347704E-02 New curvilinear step failed, DQL= 6.22D+00 SP=-6.73D-01. ITry= 1 IFail=1 DXMaxC= 4.55D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00213024 RMS(Int)= 0.01455875 SLEqS3 Cycle: 81 Max:0.224874E-01 RMS: 1209.13 Conv:0.705679E-02 New curvilinear step failed, DQL= 6.21D+00 SP=-6.12D-01. ITry= 2 IFail=1 DXMaxC= 7.93D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00193351 RMS(Int)= 0.01291702 SLEqS3 Cycle: 571 Max:0.338868E-01 RMS:0.657408E-02 Conv:0.137606E-04 SLEqS3 Cycle: 571 Max:0.169517E-01 RMS:0.305854E-02 Conv:0.137606E-04 New curvilinear step failed, DQL= 6.22D+00 SP=-6.14D-01. ITry= 3 IFail=1 DXMaxC= 7.33D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00169392 RMS(Int)= 0.01130176 SLEqS3 Cycle: 571 Max:0.297625E-01 RMS:0.577573E-02 Conv:0.956334E-05 SLEqS3 Cycle: 571 Max:0.295079E-01 RMS:0.568341E-02 Conv:0.956334E-05 Iteration 2 RMS(Cart)= 0.01769444 RMS(Int)= 0.00499453 Iteration 3 RMS(Cart)= 0.00000542 RMS(Int)= 0.67728017 New curvilinear step failed, DQL= 6.28D+00 SP=-5.02D-01. ITry= 4 IFail=1 DXMaxC= 1.04D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00145400 RMS(Int)= 0.00968666 SLEqS3 Cycle: 571 Max:0.956358E-01 RMS:0.251687E-01 Conv:0.790238E-05 SLEqS3 Cycle: 571 Max:0.253344E-01 RMS:0.487212E-02 Conv:0.790238E-05 Iteration 2 RMS(Cart)= 0.01518641 RMS(Int)= 0.00426420 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.67737232 ITry= 5 IFail=0 DXMaxC= 8.93D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54572 -0.00017 0.00000 -0.00049 -0.00041 2.54531 R2 2.75680 0.00014 0.00000 -0.00015 -0.00032 2.75648 R3 2.05669 -0.00004 0.00000 -0.00005 0.00011 2.05680 R4 2.78420 0.00023 0.00000 0.00064 0.00088 2.78508 R5 2.05866 -0.00007 0.00000 -0.00021 -0.00007 2.05859 R6 2.80907 0.00004 0.00000 0.00073 0.00121 2.81028 R7 2.53941 -0.00104 0.00000 -0.00243 -0.00164 2.53777 R8 2.78426 0.00017 0.00000 0.00057 0.00092 2.78518 R9 2.53726 -0.00108 0.00000 0.00001 0.00178 2.53904 R10 2.54546 -0.00004 0.00000 -0.00015 0.00019 2.54565 R11 2.05922 -0.00003 0.00000 -0.00020 -0.00016 2.05906 R12 2.05629 -0.00004 0.00000 -0.00011 0.00002 2.05631 R13 2.65991 -0.00099 0.00000 -0.00225 0.00003 2.65994 R14 6.37963 -0.00062 0.00000 -0.03715 0.00007 6.37970 R15 2.65553 -0.00050 0.00000 -0.00075 0.00414 2.65967 R16 2.03831 0.00044 0.00000 0.00037 0.00015 2.03845 R17 2.05445 -0.00067 0.00000 -0.00109 -0.00068 2.05377 R18 2.04796 -0.00058 0.00000 -0.00179 -0.00120 2.04676 R19 2.03724 -0.00016 0.00000 0.00012 0.00017 2.03741 A1 2.10569 0.00010 0.00000 0.00022 -0.00007 2.10562 A2 2.13024 -0.00005 0.00000 -0.00016 0.00003 2.13026 A3 2.04725 -0.00005 0.00000 -0.00006 0.00005 2.04730 A4 2.12781 -0.00006 0.00000 0.00053 0.00056 2.12836 A5 2.12320 0.00002 0.00000 -0.00030 -0.00044 2.12277 A6 2.03211 0.00004 0.00000 -0.00023 -0.00012 2.03199 A7 2.03977 -0.00008 0.00000 -0.00069 -0.00018 2.03959 A8 2.10311 0.00045 0.00000 0.00026 -0.00061 2.10250 A9 2.14011 -0.00037 0.00000 0.00037 0.00075 2.14086 A10 2.03831 0.00022 0.00000 0.00078 -0.00044 2.03787 A11 2.14181 -0.00081 0.00000 0.00064 0.00233 2.14414 A12 2.10301 0.00060 0.00000 -0.00140 -0.00187 2.10114 A13 2.12903 -0.00023 0.00000 -0.00022 0.00040 2.12943 A14 2.03146 0.00011 0.00000 -0.00010 -0.00023 2.03123 A15 2.12265 0.00012 0.00000 0.00030 -0.00019 2.12246 A16 2.10459 0.00011 0.00000 0.00019 0.00021 2.10480 A17 2.04789 -0.00006 0.00000 -0.00016 -0.00023 2.04766 A18 2.13071 -0.00005 0.00000 -0.00003 0.00003 2.13073 A19 3.14159 -0.00038 0.00000 0.05309 0.00000 3.14159 A20 2.40830 0.00061 0.00000 0.00192 -0.00132 2.40699 A21 2.09948 -0.00101 0.00000 -0.00622 -0.00238 2.09710 A22 2.15471 0.00052 0.00000 0.00223 0.00043 2.15513 A23 2.17215 -0.00132 0.00000 -0.01264 -0.00629 2.16586 A24 2.00451 0.00061 0.00000 0.00614 0.00324 2.00775 A25 0.21156 -0.00075 0.00000 -0.01101 -0.00670 0.20486 A26 1.95627 0.00080 0.00000 0.01039 0.00586 1.96213 A27 2.14706 0.00013 0.00000 0.00114 0.00080 2.14786 A28 2.15716 -0.00012 0.00000 -0.00153 -0.00111 2.15605 A29 1.97897 -0.00001 0.00000 0.00038 0.00030 1.97927 D1 0.00915 0.00004 0.00000 0.00068 0.00035 0.00951 D2 3.13745 0.00017 0.00000 0.00145 0.00074 3.13819 D3 -3.13057 -0.00006 0.00000 -0.00024 -0.00013 -3.13070 D4 -0.00227 0.00007 0.00000 0.00053 0.00026 -0.00201 D5 0.06806 -0.00010 0.00000 -0.00082 -0.00047 0.06759 D6 -3.07217 -0.00011 0.00000 -0.00228 -0.00132 -3.07349 D7 -3.07531 -0.00001 0.00000 0.00005 -0.00001 -3.07533 D8 0.06764 -0.00002 0.00000 -0.00140 -0.00087 0.06677 D9 -0.15785 0.00019 0.00000 0.00208 0.00121 -0.15664 D10 2.96293 0.00037 0.00000 -0.00109 -0.00085 2.96209 D11 2.99638 0.00006 0.00000 0.00134 0.00084 2.99722 D12 -0.16602 0.00024 0.00000 -0.00182 -0.00121 -0.16724 D13 0.22632 -0.00029 0.00000 -0.00440 -0.00265 0.22366 D14 -2.90324 -0.00029 0.00000 -0.00725 -0.00442 -2.90766 D15 -2.89398 -0.00049 0.00000 -0.00116 -0.00053 -2.89452 D16 0.25964 -0.00048 0.00000 -0.00401 -0.00230 0.25734 D17 -3.12780 -0.00045 0.00000 -0.00137 -0.00067 -3.12847 D18 0.01459 -0.00005 0.00000 -0.00078 -0.00047 0.01412 D19 -0.00825 -0.00025 0.00000 -0.00473 -0.00286 -0.01111 D20 3.13414 0.00015 0.00000 -0.00414 -0.00266 3.13148 D21 -0.16251 0.00025 0.00000 0.00435 0.00256 -0.15996 D22 2.98972 0.00019 0.00000 0.00662 0.00398 2.99370 D23 2.96733 0.00023 0.00000 0.00715 0.00431 2.97164 D24 -0.16362 0.00018 0.00000 0.00942 0.00573 -0.15789 D25 0.25911 -0.00092 0.00000 -0.00450 -0.00238 0.25672 D26 -3.13075 -0.00026 0.00000 0.00704 0.00451 -3.12624 D27 0.02359 0.00007 0.00000 0.00807 0.00503 0.02862 D28 -2.87002 -0.00091 0.00000 -0.00747 -0.00423 -2.87425 D29 0.02331 -0.00025 0.00000 0.00407 0.00266 0.02598 D30 -3.10554 0.00008 0.00000 0.00509 0.00319 -3.10235 D31 0.01414 -0.00006 0.00000 -0.00183 -0.00101 0.01313 D32 -3.12888 -0.00005 0.00000 -0.00030 -0.00012 -3.12900 D33 -3.13864 0.00000 0.00000 -0.00422 -0.00251 -3.14115 D34 0.00152 0.00000 0.00000 -0.00269 -0.00161 -0.00009 D35 -2.62414 0.00001 0.00000 0.06472 -3.10327 0.55578 D36 0.36097 0.00043 0.00000 -0.21331 3.01455 -2.90767 D37 -2.55273 -0.00019 0.00000 -0.22355 3.00852 0.45579 D38 2.34377 -0.00023 0.00000 -0.23062 3.00395 -0.93547 Item Value Threshold Converged? Maximum Force 0.001321 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.089271 0.001800 NO RMS Displacement 0.014594 0.001200 NO Predicted change in Energy= 4.746909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.114477 1.572538 0.738630 2 6 0 -1.840778 1.156488 0.875703 3 6 0 -0.712942 2.103489 0.932857 4 6 0 -1.014957 3.527272 0.627581 5 6 0 -2.437760 3.909410 0.584578 6 6 0 -3.424681 2.993603 0.628822 7 1 0 -3.949607 0.875296 0.706219 8 1 0 -1.591247 0.099627 0.962208 9 1 0 -2.650649 4.974907 0.503099 10 1 0 -4.475305 3.273588 0.585568 11 8 0 3.100296 3.450809 -0.277198 12 16 0 4.417355 3.038486 -0.554002 13 8 0 5.724515 3.388764 -0.167331 14 6 0 -0.058590 4.439743 0.386701 15 1 0 -0.265434 5.477615 0.177808 16 1 0 1.005010 4.217125 0.368048 17 6 0 0.515019 1.680081 1.273878 18 1 0 1.370561 2.340908 1.340650 19 1 0 0.747700 0.653409 1.506714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346920 0.000000 3 C 2.467185 1.473801 0.000000 4 C 2.870767 2.522729 1.487134 0.000000 5 C 2.437755 2.831911 2.521437 1.473854 0.000000 6 C 1.458667 2.438173 2.870239 2.468112 1.347099 7 H 1.088411 2.134233 3.469268 3.956176 3.392097 8 H 2.130653 1.089360 2.188091 3.491824 3.920923 9 H 3.441908 3.921102 3.490622 2.187837 1.089607 10 H 2.183771 3.392200 3.955391 3.469889 2.134446 11 O 6.571393 5.568420 4.221409 4.214235 5.623437 12 S 7.781285 6.689559 5.422631 5.580776 7.003390 13 O 9.069025 7.956421 6.656065 6.787603 8.213353 14 C 4.205135 3.767636 2.486875 1.343601 2.445579 15 H 4.866333 4.651978 3.486416 2.137269 2.709932 16 H 4.909312 4.209955 2.781695 2.150238 3.463270 17 C 3.670326 2.445910 1.342929 2.484078 3.763502 18 H 4.590031 3.454234 2.136270 2.758011 4.187500 19 H 4.043656 2.711362 2.136707 3.484096 4.647476 6 7 8 9 10 6 C 0.000000 7 H 2.183749 0.000000 8 H 3.442052 2.495808 0.000000 9 H 2.130845 4.305271 5.010137 0.000000 10 H 1.088151 2.458194 4.305076 2.496128 0.000000 11 O 6.603427 7.569776 5.897213 6.000426 7.626631 12 S 7.930865 8.733476 6.858505 7.404315 8.968461 13 O 9.192269 10.033407 8.100288 8.550363 10.228218 14 C 3.671582 5.286528 4.638626 2.649286 4.572399 15 H 4.044079 5.918926 5.594267 2.459224 4.769384 16 H 4.602953 5.985851 4.903812 3.735816 5.565198 17 C 4.202699 4.571958 2.651665 4.633728 5.283594 18 H 4.891530 5.554702 3.733480 4.879505 5.967763 19 H 4.863740 4.770191 2.464515 5.588503 5.915541 11 12 13 14 15 11 O 0.000000 12 S 1.407578 0.000000 13 O 2.627250 1.407436 0.000000 14 C 3.375991 4.783569 5.903881 0.000000 15 H 3.955137 5.330423 6.353102 1.078702 0.000000 16 H 2.322457 3.726052 4.821466 1.086809 1.799737 17 C 3.496423 4.518256 5.668821 2.954970 4.028864 18 H 2.615587 3.655034 4.725349 2.712490 3.723924 19 H 4.067247 4.837511 5.920581 4.029995 5.105428 16 17 18 19 16 H 0.000000 17 C 2.738104 0.000000 18 H 2.144708 1.083100 0.000000 19 H 3.750045 1.078150 1.806430 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 -3.909722 -0.880470 -0.359365 2 6 0 -2.717756 -1.468495 -0.141107 3 6 0 -1.524952 -0.693627 0.244754 4 6 0 -1.637827 0.788000 0.184695 5 6 0 -2.993966 1.344596 0.031942 6 6 0 -4.060419 0.564698 -0.230949 7 1 0 -4.794069 -1.452112 -0.634675 8 1 0 -2.587889 -2.546472 -0.229456 9 1 0 -3.087706 2.425578 0.131619 10 1 0 -5.060294 0.975607 -0.355352 11 8 0 2.539772 0.365784 -0.174728 12 16 0 3.837220 -0.150242 -0.352548 13 8 0 5.098800 -0.038765 0.261346 14 6 0 -0.572080 1.603443 0.251765 15 1 0 -0.643324 2.679406 0.222977 16 1 0 0.455472 1.257959 0.328782 17 6 0 -0.409475 -1.319510 0.653950 18 1 0 0.486233 -0.792059 0.958265 19 1 0 -0.315339 -2.391996 0.711549 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8628800 0.2946143 0.2720695 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 306.2635318484 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001515 -0.000048 0.000376 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.145727376973E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9996 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 0.000046320 -0.000105816 -0.000063469 2 6 -0.000091234 -0.000063700 0.000080601 3 6 -0.000060727 0.000069889 -0.000076096 4 6 0.001181302 0.000886352 0.000192062 5 6 -0.000140175 -0.000044144 0.000031439 6 6 0.000186703 0.000236555 0.000085148 7 1 0.000040845 0.000035234 0.000030015 8 1 0.000018278 0.000050946 0.000035107 9 1 0.000009581 -0.000006316 -0.000126141 10 1 0.000041051 0.000010279 -0.000038912 11 8 0.000457482 -0.000257478 0.000804619 12 16 0.001481126 0.001192716 0.000753587 13 8 -0.002404629 -0.000790838 -0.000837441 14 6 -0.000185306 -0.000649542 -0.000035735 15 1 -0.000312441 0.000107569 -0.000208383 16 1 -0.000648347 -0.001013145 0.000065928 17 6 0.000422900 0.000506925 -0.000213370 18 1 -0.000078478 -0.000269955 -0.000374492 19 1 0.000035750 0.000104470 -0.000104467 ------------------------------------------------------------------- Cartesian Forces: Max 0.002404629 RMS 0.000552788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002660201 RMS 0.000530874 Search for a saddle point. Step number 53 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 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00026 0.00000 0.00106 0.00432 0.00819 Eigenvalues --- 0.01021 0.01800 0.01905 0.02109 0.02305 Eigenvalues --- 0.02335 0.02713 0.02939 0.03016 0.03797 Eigenvalues --- 0.04220 0.04566 0.06950 0.07699 0.09338 Eigenvalues --- 0.10351 0.10673 0.10942 0.11145 0.11211 Eigenvalues --- 0.12152 0.14080 0.14838 0.14888 0.16549 Eigenvalues --- 0.17159 0.22903 0.26128 0.26261 0.26492 Eigenvalues --- 0.26688 0.27488 0.27630 0.27843 0.28066 Eigenvalues --- 0.37859 0.40194 0.40591 0.43845 0.45921 Eigenvalues --- 0.51280 0.63892 0.66249 0.69655 0.73657 Eigenvalues --- 2.21316 Eigenvectors required to have negative eigenvalues: D35 A19 D37 D38 D36 1 -0.85160 0.28036 -0.26168 -0.22277 -0.20164 D15 A25 D16 D28 D13 1 0.06296 -0.06020 0.05859 -0.05699 0.05347 RFO step: Lambda0=9.458734070D-06 Lambda=-1.01352338D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03206425 RMS(Int)= 0.00848247 Iteration 2 RMS(Cart)= 0.00905601 RMS(Int)= 0.00719118 Iteration 3 RMS(Cart)= 0.00437983 RMS(Int)= 0.00224711 Iteration 4 RMS(Cart)= 0.00015003 RMS(Int)= 0.00005832 Iteration 5 RMS(Cart)= 0.00000124 RMS(Int)= 0.00005832 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54531 0.00004 0.00000 0.00012 0.00014 2.54545 R2 2.75648 0.00023 0.00000 -0.00039 -0.00036 2.75613 R3 2.05680 -0.00005 0.00000 -0.00014 -0.00014 2.05666 R4 2.78508 -0.00004 0.00000 -0.00045 -0.00047 2.78461 R5 2.05859 -0.00004 0.00000 -0.00018 -0.00018 2.05842 R6 2.81028 -0.00063 0.00000 -0.00055 -0.00058 2.80970 R7 2.53777 0.00006 0.00000 0.00211 0.00211 2.53988 R8 2.78518 -0.00016 0.00000 -0.00037 -0.00038 2.78480 R9 2.53904 -0.00220 0.00000 -0.00213 -0.00213 2.53691 R10 2.54565 -0.00023 0.00000 -0.00046 -0.00044 2.54521 R11 2.05906 0.00000 0.00000 -0.00008 -0.00008 2.05898 R12 2.05631 -0.00004 0.00000 -0.00011 -0.00011 2.05619 R13 2.65994 -0.00097 0.00000 -0.00038 -0.00038 2.65956 R14 6.37970 -0.00062 0.00000 -0.03880 -0.03880 6.34090 R15 2.65967 -0.00266 0.00000 -0.00347 -0.00347 2.65620 R16 2.03845 0.00020 0.00000 -0.00004 -0.00004 2.03841 R17 2.05377 -0.00043 0.00000 0.00008 0.00008 2.05385 R18 2.04676 -0.00025 0.00000 0.00002 0.00002 2.04678 R19 2.03741 -0.00011 0.00000 -0.00002 -0.00002 2.03739 A1 2.10562 0.00005 0.00000 0.00087 0.00083 2.10645 A2 2.13026 -0.00003 0.00000 -0.00040 -0.00039 2.12988 A3 2.04730 -0.00002 0.00000 -0.00046 -0.00045 2.04685 A4 2.12836 -0.00017 0.00000 0.00042 0.00034 2.12871 A5 2.12277 0.00012 0.00000 -0.00001 0.00002 2.12279 A6 2.03199 0.00005 0.00000 -0.00039 -0.00035 2.03164 A7 2.03959 -0.00002 0.00000 0.00153 0.00140 2.04100 A8 2.10250 0.00065 0.00000 0.00037 0.00043 2.10292 A9 2.14086 -0.00062 0.00000 -0.00183 -0.00177 2.13908 A10 2.03787 0.00046 0.00000 0.00280 0.00268 2.04055 A11 2.14414 -0.00136 0.00000 -0.00447 -0.00442 2.13972 A12 2.10114 0.00091 0.00000 0.00168 0.00173 2.10287 A13 2.12943 -0.00027 0.00000 0.00006 -0.00001 2.12942 A14 2.03123 0.00013 0.00000 -0.00024 -0.00021 2.03102 A15 2.12246 0.00015 0.00000 0.00020 0.00023 2.12270 A16 2.10480 0.00001 0.00000 0.00035 0.00033 2.10512 A17 2.04766 0.00002 0.00000 -0.00013 -0.00011 2.04754 A18 2.13073 -0.00003 0.00000 -0.00023 -0.00021 2.13052 A19 3.14159 0.00023 0.00000 -0.03771 -0.03771 3.10388 A20 2.40699 0.00048 0.00000 -0.00055 -0.00055 2.40643 A21 2.09710 -0.00073 0.00000 -0.01175 -0.01170 2.08540 A22 2.15513 0.00040 0.00000 0.00140 0.00130 2.15644 A23 2.16586 -0.00098 0.00000 -0.00535 -0.00551 2.16035 A24 2.00775 0.00043 0.00000 0.00453 0.00419 2.01194 A25 0.20486 -0.00066 0.00000 0.02551 0.02558 0.23044 A26 1.96213 0.00058 0.00000 0.00394 0.00419 1.96632 A27 2.14786 0.00006 0.00000 -0.00009 -0.00009 2.14778 A28 2.15605 0.00001 0.00000 -0.00022 -0.00022 2.15584 A29 1.97927 -0.00007 0.00000 0.00031 0.00030 1.97957 D1 0.00951 0.00005 0.00000 -0.00273 -0.00273 0.00677 D2 3.13819 0.00018 0.00000 -0.00110 -0.00111 3.13709 D3 -3.13070 -0.00006 0.00000 -0.00174 -0.00174 -3.13243 D4 -0.00201 0.00007 0.00000 -0.00011 -0.00011 -0.00212 D5 0.06759 -0.00012 0.00000 -0.01074 -0.01074 0.05685 D6 -3.07349 -0.00012 0.00000 -0.01036 -0.01035 -3.08385 D7 -3.07533 -0.00002 0.00000 -0.01169 -0.01169 -3.08702 D8 0.06677 -0.00001 0.00000 -0.01130 -0.01130 0.05547 D9 -0.15664 0.00019 0.00000 0.02445 0.02445 -0.13219 D10 2.96209 0.00040 0.00000 0.02739 0.02738 2.98947 D11 2.99722 0.00006 0.00000 0.02290 0.02290 3.02012 D12 -0.16724 0.00028 0.00000 0.02584 0.02584 -0.14140 D13 0.22366 -0.00027 0.00000 -0.03226 -0.03227 0.19139 D14 -2.90766 -0.00026 0.00000 -0.03264 -0.03264 -2.94031 D15 -2.89452 -0.00051 0.00000 -0.03530 -0.03531 -2.92982 D16 0.25734 -0.00050 0.00000 -0.03567 -0.03568 0.22166 D17 -3.12847 -0.00046 0.00000 -0.00268 -0.00268 -3.13115 D18 0.01412 -0.00004 0.00000 -0.00382 -0.00382 0.01030 D19 -0.01111 -0.00022 0.00000 0.00048 0.00047 -0.01063 D20 3.13148 0.00020 0.00000 -0.00066 -0.00067 3.13081 D21 -0.15996 0.00025 0.00000 0.02084 0.02084 -0.13911 D22 2.99370 0.00016 0.00000 0.01920 0.01921 3.01290 D23 2.97164 0.00022 0.00000 0.02116 0.02117 2.99281 D24 -0.15789 0.00013 0.00000 0.01953 0.01953 -0.13836 D25 0.25672 -0.00090 0.00000 0.02540 0.02540 0.28212 D26 -3.12624 -0.00032 0.00000 -0.00388 -0.00387 -3.13011 D27 0.02862 -0.00005 0.00000 -0.00274 -0.00275 0.02586 D28 -2.87425 -0.00088 0.00000 0.02501 0.02501 -2.84923 D29 0.02598 -0.00030 0.00000 -0.00427 -0.00426 0.02172 D30 -3.10235 -0.00004 0.00000 -0.00313 -0.00314 -3.10549 D31 0.01313 -0.00007 0.00000 0.00084 0.00085 0.01398 D32 -3.12900 -0.00008 0.00000 0.00044 0.00045 -3.12855 D33 -3.14115 0.00003 0.00000 0.00256 0.00257 -3.13858 D34 -0.00009 0.00002 0.00000 0.00216 0.00217 0.00208 D35 0.55578 0.00000 0.00000 0.15331 0.15331 0.70909 D36 -2.90767 0.00033 0.00000 0.02757 0.02753 -2.88014 D37 0.45579 -0.00021 0.00000 0.05467 0.05462 0.51040 D38 -0.93547 -0.00012 0.00000 0.02271 0.02280 -0.91267 Item Value Threshold Converged? Maximum Force 0.002660 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.183386 0.001800 NO RMS Displacement 0.038917 0.001200 NO Predicted change in Energy=-4.640747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.106344 1.571353 0.754808 2 6 0 -1.830999 1.160106 0.891767 3 6 0 -0.704470 2.109427 0.924675 4 6 0 -1.014131 3.532832 0.626874 5 6 0 -2.438065 3.908472 0.572466 6 6 0 -3.421278 2.989413 0.624110 7 1 0 -3.939898 0.871777 0.738766 8 1 0 -1.578855 0.105433 0.994676 9 1 0 -2.654691 4.972078 0.477790 10 1 0 -4.472694 3.264653 0.572034 11 8 0 3.063739 3.442121 -0.299581 12 16 0 4.390533 3.069011 -0.584397 13 8 0 5.675627 3.313822 -0.070287 14 6 0 -0.058979 4.449218 0.402907 15 1 0 -0.265652 5.487445 0.195719 16 1 0 1.004431 4.224783 0.397621 17 6 0 0.533402 1.688203 1.235637 18 1 0 1.388912 2.350874 1.281372 19 1 0 0.773441 0.662138 1.463579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346992 0.000000 3 C 2.467261 1.473554 0.000000 4 C 2.870735 2.523345 1.486827 0.000000 5 C 2.437615 2.832666 2.523086 1.473654 0.000000 6 C 1.458479 2.438646 2.871543 2.467726 1.346864 7 H 1.088336 2.134009 3.469054 3.956494 3.391854 8 H 2.130653 1.089267 2.187566 3.493029 3.921684 9 H 3.441753 3.921859 3.492540 2.187486 1.089564 10 H 2.183479 3.392624 3.957071 3.469378 2.134060 11 O 6.533103 5.530404 4.180224 4.182771 5.589973 12 S 7.761418 6.673113 5.399737 5.558121 6.976588 13 O 8.991107 7.868512 6.568573 6.729552 8.160806 14 C 4.206231 3.767931 2.482644 1.342476 2.445651 15 H 4.870101 4.654101 3.483524 2.136967 2.711914 16 H 4.905787 4.204294 2.769993 2.146147 3.461417 17 C 3.673228 2.446943 1.344044 2.483567 3.768157 18 H 4.592630 3.455076 2.137236 2.756811 4.192185 19 H 4.047438 2.712572 2.137589 3.483729 4.652584 6 7 8 9 10 6 C 0.000000 7 H 2.183230 0.000000 8 H 3.442264 2.495455 0.000000 9 H 2.130734 4.304920 5.010871 0.000000 10 H 1.088091 2.457138 4.305066 2.495860 0.000000 11 O 6.566095 7.532314 5.861934 5.970386 7.588743 12 S 7.905139 8.716345 6.849078 7.374624 8.940492 13 O 9.129136 9.953716 8.003463 8.511427 10.168747 14 C 3.672195 5.288896 4.639902 2.648907 4.573038 15 H 4.047426 5.924472 5.597222 2.460218 4.773009 16 H 4.600472 5.983763 4.898866 3.735512 5.563377 17 C 4.207923 4.574259 2.650445 4.639192 5.290232 18 H 4.896699 5.556831 3.732539 4.885405 5.974661 19 H 4.869968 4.773349 2.462334 5.594591 5.923670 11 12 13 14 15 11 O 0.000000 12 S 1.407378 0.000000 13 O 2.625071 1.405599 0.000000 14 C 3.355459 4.762132 5.865045 0.000000 15 H 3.938720 5.304476 6.331998 1.078682 0.000000 16 H 2.310714 3.710236 4.782140 1.086849 1.802274 17 C 3.440309 4.482925 5.548924 2.944072 4.019223 18 H 2.548583 3.606459 4.596757 2.696505 3.708679 19 H 4.010300 4.803186 5.780623 4.019941 5.096153 16 17 18 19 16 H 0.000000 17 C 2.712633 0.000000 18 H 2.107220 1.083108 0.000000 19 H 3.725864 1.078140 1.806609 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 -3.894396 -0.892657 -0.342143 2 6 0 -2.699146 -1.474687 -0.125335 3 6 0 -1.504957 -0.692034 0.238987 4 6 0 -1.629236 0.788773 0.189800 5 6 0 -2.986491 1.339246 0.027027 6 6 0 -4.049447 0.553264 -0.230657 7 1 0 -4.778987 -1.470487 -0.603080 8 1 0 -2.567055 -2.553306 -0.200396 9 1 0 -3.084012 2.420747 0.116434 10 1 0 -5.050044 0.959809 -0.362833 11 8 0 2.514023 0.369861 -0.201976 12 16 0 3.826827 -0.104727 -0.380937 13 8 0 5.037654 -0.116202 0.332838 14 6 0 -0.568291 1.606840 0.275856 15 1 0 -0.641557 2.682771 0.252201 16 1 0 0.457562 1.258809 0.363831 17 6 0 -0.373643 -1.310786 0.618105 18 1 0 0.524579 -0.777038 0.903469 19 1 0 -0.269498 -2.382694 0.668631 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8534852 0.2980650 0.2751410 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 306.8007621986 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003162 -0.000142 -0.000661 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146416210196E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9996 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 0.000054565 -0.000212116 -0.000022554 2 6 -0.000020863 0.000086368 0.000077068 3 6 0.000942245 -0.000570934 0.000369749 4 6 0.000137956 -0.000074614 0.000327976 5 6 0.000123330 0.000067615 0.000049424 6 6 0.000003578 0.000088796 0.000086274 7 1 0.000005486 -0.000019087 0.000007862 8 1 -0.000006409 -0.000026787 0.000010211 9 1 -0.000006562 0.000013222 -0.000155521 10 1 -0.000020841 0.000016243 -0.000000851 11 8 0.000232299 -0.000177486 0.000852050 12 16 0.000039983 0.000605673 0.000358320 13 8 -0.000602468 -0.000298406 -0.000463264 14 6 0.000603475 0.000631070 -0.000415718 15 1 -0.000167176 0.000064565 -0.000117788 16 1 -0.000401415 -0.000561655 -0.000111776 17 6 -0.000968892 0.000415838 -0.000226194 18 1 0.000038178 -0.000185564 -0.000448241 19 1 0.000013533 0.000137260 -0.000177026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968892 RMS 0.000337800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001156912 RMS 0.000306268 Search for a saddle point. Step number 54 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 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00006 0.00024 0.00109 0.00420 0.00821 Eigenvalues --- 0.01020 0.01830 0.01903 0.02123 0.02306 Eigenvalues --- 0.02340 0.02723 0.02947 0.03018 0.03863 Eigenvalues --- 0.04206 0.04653 0.06982 0.07635 0.09319 Eigenvalues --- 0.10351 0.10674 0.10942 0.11146 0.11212 Eigenvalues --- 0.12181 0.14106 0.14843 0.14910 0.16577 Eigenvalues --- 0.17158 0.22885 0.26130 0.26264 0.26493 Eigenvalues --- 0.26688 0.27493 0.27631 0.27842 0.28066 Eigenvalues --- 0.37870 0.40197 0.40594 0.43875 0.45924 Eigenvalues --- 0.51260 0.63909 0.66260 0.69658 0.73641 Eigenvalues --- 2.22702 Eigenvectors required to have negative eigenvalues: D35 D38 D36 D37 R14 1 -0.74269 0.38713 0.37928 0.37655 0.06981 A19 D14 D16 D13 D15 1 0.06423 0.02207 0.02160 0.01945 0.01899 RFO step: Lambda0=8.862399333D-05 Lambda=-1.33860163D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02072424 RMS(Int)= 0.06387996 Iteration 2 RMS(Cart)= 0.00398006 RMS(Int)= 0.02238561 Iteration 3 RMS(Cart)= 0.01908033 RMS(Int)= 0.00082495 Iteration 4 RMS(Cart)= 0.00113126 RMS(Int)= 0.00002329 Iteration 5 RMS(Cart)= 0.00000300 RMS(Int)= 0.00002321 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54545 -0.00006 0.00000 -0.00017 -0.00016 2.54528 R2 2.75613 0.00020 0.00000 -0.00016 -0.00014 2.75598 R3 2.05666 0.00001 0.00000 -0.00001 -0.00001 2.05665 R4 2.78461 -0.00004 0.00000 0.00002 0.00001 2.78462 R5 2.05842 0.00003 0.00000 0.00020 0.00020 2.05862 R6 2.80970 0.00008 0.00000 0.00025 0.00024 2.80993 R7 2.53988 -0.00116 0.00000 -0.00148 -0.00148 2.53839 R8 2.78480 -0.00010 0.00000 -0.00009 -0.00010 2.78470 R9 2.53691 -0.00005 0.00000 0.00085 0.00085 2.53776 R10 2.54521 0.00008 0.00000 0.00003 0.00004 2.54524 R11 2.05898 0.00003 0.00000 0.00014 0.00014 2.05912 R12 2.05619 0.00002 0.00000 0.00004 0.00004 2.05623 R13 2.65956 -0.00059 0.00000 -0.00091 -0.00091 2.65865 R14 6.34090 -0.00050 0.00000 -0.04298 -0.04298 6.29792 R15 2.65620 -0.00077 0.00000 -0.00093 -0.00093 2.65526 R16 2.03841 0.00012 0.00000 -0.00045 -0.00045 2.03796 R17 2.05385 -0.00028 0.00000 -0.00013 -0.00013 2.05372 R18 2.04678 -0.00010 0.00000 0.00068 0.00068 2.04746 R19 2.03739 -0.00017 0.00000 -0.00010 -0.00010 2.03729 A1 2.10645 -0.00003 0.00000 -0.00014 -0.00015 2.10630 A2 2.12988 -0.00001 0.00000 -0.00005 -0.00005 2.12983 A3 2.04685 0.00003 0.00000 0.00019 0.00020 2.04705 A4 2.12871 0.00000 0.00000 0.00110 0.00106 2.12977 A5 2.12279 -0.00001 0.00000 -0.00075 -0.00073 2.12206 A6 2.03164 0.00001 0.00000 -0.00034 -0.00032 2.03132 A7 2.04100 0.00003 0.00000 0.00080 0.00074 2.04173 A8 2.10292 0.00010 0.00000 -0.00120 -0.00116 2.10176 A9 2.13908 -0.00013 0.00000 0.00042 0.00045 2.13953 A10 2.04055 0.00007 0.00000 0.00095 0.00089 2.04144 A11 2.13972 -0.00030 0.00000 0.00095 0.00098 2.14070 A12 2.10287 0.00024 0.00000 -0.00188 -0.00185 2.10102 A13 2.12942 -0.00007 0.00000 0.00096 0.00092 2.13033 A14 2.03102 0.00004 0.00000 -0.00027 -0.00025 2.03077 A15 2.12270 0.00003 0.00000 -0.00068 -0.00066 2.12204 A16 2.10512 0.00003 0.00000 0.00009 0.00007 2.10520 A17 2.04754 -0.00001 0.00000 0.00006 0.00006 2.04761 A18 2.13052 -0.00003 0.00000 -0.00014 -0.00014 2.13038 A19 3.10388 0.00029 0.00000 -0.01784 -0.01784 3.08604 A20 2.40643 0.00070 0.00000 0.00237 0.00237 2.40880 A21 2.08540 -0.00033 0.00000 -0.00776 -0.00774 2.07766 A22 2.15644 0.00022 0.00000 -0.00001 -0.00004 2.15640 A23 2.16035 -0.00057 0.00000 -0.00482 -0.00488 2.15548 A24 2.01194 0.00025 0.00000 0.00401 0.00389 2.01583 A25 0.23044 -0.00069 0.00000 0.01417 0.01419 0.24464 A26 1.96632 0.00035 0.00000 0.00482 0.00491 1.97122 A27 2.14778 0.00006 0.00000 -0.00013 -0.00014 2.14764 A28 2.15584 0.00000 0.00000 0.00021 0.00021 2.15605 A29 1.97957 -0.00005 0.00000 -0.00008 -0.00008 1.97949 D1 0.00677 0.00005 0.00000 -0.00062 -0.00062 0.00615 D2 3.13709 0.00017 0.00000 0.00044 0.00045 3.13753 D3 -3.13243 -0.00004 0.00000 -0.00113 -0.00113 -3.13357 D4 -0.00212 0.00007 0.00000 -0.00007 -0.00007 -0.00219 D5 0.05685 -0.00009 0.00000 -0.00667 -0.00667 0.05018 D6 -3.08385 -0.00008 0.00000 -0.00713 -0.00713 -3.09098 D7 -3.08702 0.00000 0.00000 -0.00618 -0.00618 -3.09320 D8 0.05547 0.00001 0.00000 -0.00664 -0.00664 0.04883 D9 -0.13219 0.00013 0.00000 0.01601 0.01602 -0.11618 D10 2.98947 0.00036 0.00000 0.01726 0.01726 3.00673 D11 3.02012 0.00002 0.00000 0.01500 0.01501 3.03513 D12 -0.14140 0.00025 0.00000 0.01625 0.01625 -0.12515 D13 0.19139 -0.00025 0.00000 -0.02380 -0.02380 0.16759 D14 -2.94031 -0.00026 0.00000 -0.02568 -0.02568 -2.96599 D15 -2.92982 -0.00050 0.00000 -0.02505 -0.02505 -2.95487 D16 0.22166 -0.00050 0.00000 -0.02694 -0.02694 0.19473 D17 -3.13115 -0.00053 0.00000 -0.00471 -0.00471 -3.13586 D18 0.01030 0.00000 0.00000 -0.00117 -0.00117 0.00913 D19 -0.01063 -0.00028 0.00000 -0.00339 -0.00339 -0.01403 D20 3.13081 0.00025 0.00000 0.00015 0.00015 3.13096 D21 -0.13911 0.00024 0.00000 0.01784 0.01784 -0.12127 D22 3.01290 0.00016 0.00000 0.01717 0.01717 3.03008 D23 2.99281 0.00024 0.00000 0.01969 0.01970 3.01250 D24 -0.13836 0.00016 0.00000 0.01903 0.01903 -0.11933 D25 0.28212 -0.00089 0.00000 0.01448 0.01447 0.29659 D26 -3.13011 -0.00025 0.00000 -0.00193 -0.00193 -3.13204 D27 0.02586 -0.00006 0.00000 -0.00099 -0.00100 0.02487 D28 -2.84923 -0.00090 0.00000 0.01251 0.01251 -2.83673 D29 0.02172 -0.00025 0.00000 -0.00390 -0.00389 0.01783 D30 -3.10549 -0.00006 0.00000 -0.00296 -0.00296 -3.10845 D31 0.01398 -0.00006 0.00000 -0.00252 -0.00252 0.01146 D32 -3.12855 -0.00007 0.00000 -0.00204 -0.00204 -3.13059 D33 -3.13858 0.00002 0.00000 -0.00182 -0.00182 -3.14040 D34 0.00208 0.00001 0.00000 -0.00134 -0.00134 0.00074 D35 0.70909 0.00002 0.00000 -0.34653 -0.34653 0.36255 D36 -2.88014 0.00030 0.00000 0.44829 0.44827 -2.43187 D37 0.51040 -0.00030 0.00000 0.46381 0.46379 0.97419 D38 -0.91267 -0.00003 0.00000 0.44383 0.44386 -0.46880 Item Value Threshold Converged? Maximum Force 0.001157 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.157555 0.001800 NO RMS Displacement 0.032729 0.001200 NO Predicted change in Energy=-7.181885D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.099500 1.570771 0.773043 2 6 0 -1.822569 1.162630 0.903521 3 6 0 -0.695841 2.112238 0.913911 4 6 0 -1.010559 3.535766 0.621420 5 6 0 -2.435499 3.906833 0.563535 6 6 0 -3.417038 2.986746 0.627711 7 1 0 -3.932270 0.870087 0.772718 8 1 0 -1.568985 0.109247 1.016726 9 1 0 -2.654836 4.968750 0.456138 10 1 0 -4.469014 3.259761 0.574875 11 8 0 3.034631 3.454760 -0.319610 12 16 0 4.367634 3.087687 -0.579837 13 8 0 5.630897 3.251774 0.013087 14 6 0 -0.059112 4.458856 0.406705 15 1 0 -0.270584 5.496344 0.201925 16 1 0 1.004462 4.235458 0.407590 17 6 0 0.546925 1.690020 1.199590 18 1 0 1.404661 2.351518 1.224326 19 1 0 0.790624 0.663911 1.423163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.467915 1.473560 0.000000 4 C 2.871910 2.524027 1.486953 0.000000 5 C 2.437617 2.832300 2.523835 1.473600 0.000000 6 C 1.458403 2.438401 2.872557 2.468319 1.346884 7 H 1.088331 2.133900 3.469488 3.957920 3.392036 8 H 2.130236 1.089374 2.187447 3.494157 3.921464 9 H 3.441572 3.921654 3.493834 2.187329 1.089638 10 H 2.183467 3.392585 3.958357 3.469763 2.134013 11 O 6.509291 5.508385 4.152152 4.153994 5.559375 12 S 7.738824 6.650173 5.368572 5.528901 6.947008 13 O 8.923180 7.791762 6.491351 6.675302 8.111649 14 C 4.209417 3.771168 2.483807 1.342926 2.444697 15 H 4.872275 4.656390 3.484242 2.137149 2.710012 16 H 4.906793 4.204798 2.766849 2.143736 3.459140 17 C 3.673225 2.445465 1.343260 2.483307 3.770103 18 H 4.593549 3.454184 2.136755 2.756670 4.195531 19 H 4.046988 2.710632 2.136953 3.483476 4.654393 6 7 8 9 10 6 C 0.000000 7 H 2.183286 0.000000 8 H 3.441893 2.494700 0.000000 9 H 2.130429 4.304777 5.010798 0.000000 10 H 1.088110 2.457189 4.304780 2.495193 0.000000 11 O 6.537621 7.510754 5.845643 5.938349 7.559287 12 S 7.878418 8.696870 6.831073 7.343481 8.913434 13 O 9.072658 9.884515 7.919664 8.473351 10.115527 14 C 3.673093 5.292880 4.644452 2.645792 4.573111 15 H 4.047165 5.927563 5.600942 2.455125 4.771605 16 H 4.599717 5.985847 4.900948 3.732363 5.562276 17 C 4.209697 4.573587 2.647520 4.642635 5.292826 18 H 4.899821 5.557105 3.730074 4.890760 5.978859 19 H 4.871625 4.771930 2.457763 5.598033 5.926367 11 12 13 14 15 11 O 0.000000 12 S 1.406896 0.000000 13 O 2.625355 1.405105 0.000000 14 C 3.332715 4.738085 5.829939 0.000000 15 H 3.919759 5.284491 6.316742 1.078442 0.000000 16 H 2.293446 3.688267 4.746279 1.086783 1.804958 17 C 3.407485 4.440456 5.449187 2.943195 4.018925 18 H 2.501536 3.546287 4.487609 2.692955 3.706977 19 H 3.982671 4.762531 5.666886 4.019558 5.096077 16 17 18 19 16 H 0.000000 17 C 2.704784 0.000000 18 H 2.091996 1.083468 0.000000 19 H 3.719283 1.078089 1.806820 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 -3.882068 -0.902646 -0.322063 2 6 0 -2.682550 -1.479534 -0.115876 3 6 0 -1.485298 -0.691977 0.227226 4 6 0 -1.617906 0.788560 0.189074 5 6 0 -2.977351 1.333742 0.027263 6 6 0 -4.039876 0.543535 -0.219128 7 1 0 -4.767937 -1.484954 -0.568270 8 1 0 -2.548813 -2.558436 -0.185315 9 1 0 -3.077422 2.415739 0.108385 10 1 0 -5.042096 0.946991 -0.348586 11 8 0 2.496034 0.394366 -0.230177 12 16 0 3.812270 -0.076699 -0.388215 13 8 0 4.984007 -0.179844 0.380363 14 6 0 -0.562515 1.613302 0.286023 15 1 0 -0.642777 2.688613 0.268631 16 1 0 0.463463 1.266472 0.376439 17 6 0 -0.343641 -1.307280 0.577041 18 1 0 0.559515 -0.770742 0.842252 19 1 0 -0.233351 -2.378889 0.619046 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8444198 0.3014960 0.2779345 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 307.2540925186 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002975 -0.000138 -0.000452 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146683592124E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9996 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 0.000009503 -0.000105770 -0.000019850 2 6 -0.000030526 -0.000008138 0.000101106 3 6 -0.000035588 -0.000105569 0.000216224 4 6 0.000053158 0.000238186 0.000222269 5 6 0.000040940 0.000011360 0.000028590 6 6 0.000007442 0.000074222 0.000051133 7 1 -0.000003688 -0.000010533 0.000010757 8 1 0.000005517 -0.000016189 -0.000002234 9 1 -0.000006881 0.000009649 -0.000096862 10 1 -0.000013637 0.000008688 -0.000005637 11 8 -0.000027094 -0.000066023 0.000987684 12 16 0.000159743 0.000348846 0.000084828 13 8 -0.000289286 -0.000181264 -0.000345122 14 6 0.000248128 -0.000160330 -0.000291864 15 1 -0.000002941 0.000086927 -0.000075932 16 1 -0.000228851 -0.000173844 -0.000227434 17 6 0.000103282 0.000136531 -0.000186528 18 1 -0.000032007 -0.000188641 -0.000344864 19 1 0.000042786 0.000101892 -0.000106264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987684 RMS 0.000194038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000860330 RMS 0.000249129 Search for a saddle point. Step number 55 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 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00010 0.00031 0.00107 0.00421 0.00820 Eigenvalues --- 0.01021 0.01847 0.01903 0.02130 0.02306 Eigenvalues --- 0.02342 0.02730 0.02952 0.03019 0.03895 Eigenvalues --- 0.04203 0.04708 0.07001 0.07637 0.09321 Eigenvalues --- 0.10351 0.10675 0.10942 0.11146 0.11212 Eigenvalues --- 0.12200 0.14120 0.14846 0.14924 0.16595 Eigenvalues --- 0.17159 0.22886 0.26133 0.26266 0.26493 Eigenvalues --- 0.26688 0.27497 0.27631 0.27843 0.28066 Eigenvalues --- 0.37876 0.40199 0.40595 0.43894 0.45926 Eigenvalues --- 0.51260 0.63921 0.66264 0.69663 0.73642 Eigenvalues --- 2.23501 Eigenvectors required to have negative eigenvalues: D35 D38 D36 D37 A19 1 -0.82440 0.32442 0.31505 0.31474 0.10666 R14 D14 D16 D23 D24 1 0.06268 0.01330 0.01296 -0.01149 -0.01139 RFO step: Lambda0=5.234184912D-07 Lambda=-5.47447717D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01128242 RMS(Int)= 0.00139912 Iteration 2 RMS(Cart)= 0.00300624 RMS(Int)= 0.00000775 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000735 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54528 0.00002 0.00000 -0.00006 -0.00006 2.54523 R2 2.75598 0.00014 0.00000 -0.00010 -0.00009 2.75589 R3 2.05665 0.00001 0.00000 0.00002 0.00002 2.05667 R4 2.78462 0.00003 0.00000 -0.00003 -0.00003 2.78459 R5 2.05862 0.00002 0.00000 0.00012 0.00012 2.05874 R6 2.80993 -0.00002 0.00000 0.00007 0.00006 2.80999 R7 2.53839 -0.00005 0.00000 -0.00031 -0.00031 2.53809 R8 2.78470 -0.00004 0.00000 0.00004 0.00004 2.78474 R9 2.53776 -0.00022 0.00000 0.00029 0.00029 2.53805 R10 2.54524 0.00004 0.00000 -0.00001 -0.00001 2.54523 R11 2.05912 0.00002 0.00000 0.00013 0.00013 2.05925 R12 2.05623 0.00002 0.00000 0.00002 0.00002 2.05625 R13 2.65865 -0.00012 0.00000 -0.00057 -0.00057 2.65807 R14 6.29792 -0.00033 0.00000 -0.02783 -0.02783 6.27009 R15 2.65526 -0.00043 0.00000 -0.00067 -0.00067 2.65459 R16 2.03796 0.00010 0.00000 -0.00013 -0.00013 2.03783 R17 2.05372 -0.00019 0.00000 -0.00013 -0.00013 2.05359 R18 2.04746 -0.00015 0.00000 0.00013 0.00013 2.04759 R19 2.03729 -0.00011 0.00000 -0.00009 -0.00009 2.03720 A1 2.10630 -0.00001 0.00000 -0.00007 -0.00008 2.10622 A2 2.12983 0.00000 0.00000 -0.00003 -0.00003 2.12980 A3 2.04705 0.00001 0.00000 0.00011 0.00011 2.04716 A4 2.12977 -0.00004 0.00000 0.00066 0.00064 2.13041 A5 2.12206 0.00002 0.00000 -0.00044 -0.00043 2.12162 A6 2.03132 0.00002 0.00000 -0.00021 -0.00021 2.03111 A7 2.04173 0.00003 0.00000 0.00059 0.00056 2.04229 A8 2.10176 0.00019 0.00000 -0.00084 -0.00082 2.10094 A9 2.13953 -0.00022 0.00000 0.00025 0.00026 2.13979 A10 2.04144 0.00008 0.00000 0.00045 0.00042 2.04186 A11 2.14070 -0.00042 0.00000 0.00103 0.00105 2.14175 A12 2.10102 0.00034 0.00000 -0.00148 -0.00147 2.09955 A13 2.13033 -0.00006 0.00000 0.00069 0.00067 2.13100 A14 2.03077 0.00003 0.00000 -0.00021 -0.00020 2.03057 A15 2.12204 0.00003 0.00000 -0.00048 -0.00047 2.12157 A16 2.10520 0.00002 0.00000 -0.00001 -0.00002 2.10518 A17 2.04761 -0.00001 0.00000 0.00006 0.00007 2.04767 A18 2.13038 -0.00002 0.00000 -0.00005 -0.00005 2.13033 A19 3.08604 0.00078 0.00000 0.01517 0.01517 3.10121 A20 2.40880 0.00061 0.00000 0.00266 0.00266 2.41146 A21 2.07766 0.00000 0.00000 -0.00501 -0.00501 2.07265 A22 2.15640 0.00010 0.00000 0.00024 0.00023 2.15663 A23 2.15548 -0.00023 0.00000 -0.00376 -0.00376 2.15172 A24 2.01583 0.00005 0.00000 0.00333 0.00332 2.01915 A25 0.24464 -0.00069 0.00000 0.00379 0.00380 0.24843 A26 1.97122 0.00012 0.00000 0.00350 0.00350 1.97472 A27 2.14764 0.00002 0.00000 -0.00047 -0.00047 2.14717 A28 2.15605 0.00004 0.00000 0.00028 0.00028 2.15633 A29 1.97949 -0.00007 0.00000 0.00018 0.00018 1.97967 D1 0.00615 0.00005 0.00000 -0.00050 -0.00050 0.00565 D2 3.13753 0.00017 0.00000 -0.00007 -0.00007 3.13747 D3 -3.13357 -0.00004 0.00000 -0.00050 -0.00050 -3.13407 D4 -0.00219 0.00007 0.00000 -0.00007 -0.00007 -0.00226 D5 0.05018 -0.00009 0.00000 -0.00523 -0.00523 0.04495 D6 -3.09098 -0.00007 0.00000 -0.00557 -0.00557 -3.09654 D7 -3.09320 0.00000 0.00000 -0.00523 -0.00523 -3.09843 D8 0.04883 0.00002 0.00000 -0.00557 -0.00557 0.04327 D9 -0.11618 0.00012 0.00000 0.01154 0.01155 -0.10463 D10 3.00673 0.00035 0.00000 0.01160 0.01160 3.01834 D11 3.03513 0.00001 0.00000 0.01113 0.01113 3.04626 D12 -0.12515 0.00024 0.00000 0.01119 0.01119 -0.11396 D13 0.16759 -0.00023 0.00000 -0.01669 -0.01669 0.15090 D14 -2.96599 -0.00024 0.00000 -0.01759 -0.01759 -2.98358 D15 -2.95487 -0.00047 0.00000 -0.01674 -0.01674 -2.97161 D16 0.19473 -0.00049 0.00000 -0.01764 -0.01764 0.17709 D17 -3.13586 -0.00044 0.00000 -0.00176 -0.00176 -3.13762 D18 0.00913 -0.00005 0.00000 -0.00100 -0.00100 0.00814 D19 -0.01403 -0.00019 0.00000 -0.00169 -0.00170 -0.01572 D20 3.13096 0.00020 0.00000 -0.00093 -0.00093 3.13003 D21 -0.12127 0.00021 0.00000 0.01193 0.01193 -0.10934 D22 3.03008 0.00012 0.00000 0.01178 0.01178 3.04186 D23 3.01250 0.00022 0.00000 0.01282 0.01282 3.02532 D24 -0.11933 0.00013 0.00000 0.01267 0.01267 -0.10666 D25 0.29659 -0.00084 0.00000 0.00401 0.00400 0.30059 D26 -3.13204 -0.00020 0.00000 -0.00160 -0.00159 -3.13363 D27 0.02487 -0.00006 0.00000 0.00053 0.00053 0.02540 D28 -2.83673 -0.00086 0.00000 0.00307 0.00306 -2.83366 D29 0.01783 -0.00021 0.00000 -0.00253 -0.00253 0.01530 D30 -3.10845 -0.00008 0.00000 -0.00041 -0.00041 -3.10886 D31 0.01146 -0.00005 0.00000 -0.00089 -0.00089 0.01057 D32 -3.13059 -0.00007 0.00000 -0.00054 -0.00054 -3.13113 D33 -3.14040 0.00005 0.00000 -0.00073 -0.00073 -3.14113 D34 0.00074 0.00002 0.00000 -0.00038 -0.00038 0.00036 D35 0.36255 0.00002 0.00000 -0.04774 -0.04774 0.31482 D36 -2.43187 0.00027 0.00000 0.03447 0.03447 -2.39740 D37 0.97419 -0.00034 0.00000 0.04000 0.04000 1.01419 D38 -0.46880 0.00004 0.00000 0.03501 0.03501 -0.43379 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.049637 0.001800 NO RMS Displacement 0.014280 0.001200 NO Predicted change in Energy=-2.724245D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.096176 1.570367 0.779574 2 6 0 -1.818699 1.164184 0.910509 3 6 0 -0.691953 2.113800 0.909793 4 6 0 -1.008762 3.537548 0.620495 5 6 0 -2.434190 3.905536 0.554964 6 6 0 -3.414884 2.984841 0.623102 7 1 0 -3.928459 0.869124 0.787070 8 1 0 -1.564589 0.111786 1.032016 9 1 0 -2.654892 4.966292 0.438575 10 1 0 -4.466998 3.256307 0.565053 11 8 0 3.022011 3.464779 -0.300306 12 16 0 4.348203 3.080322 -0.568464 13 8 0 5.619228 3.231740 0.010238 14 6 0 -0.059411 4.465290 0.415834 15 1 0 -0.273340 5.502423 0.212165 16 1 0 1.004102 4.242066 0.423467 17 6 0 0.553058 1.690613 1.183242 18 1 0 1.411515 2.351588 1.198059 19 1 0 0.798266 0.664552 1.405150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346877 0.000000 3 C 2.468312 1.473542 0.000000 4 C 2.872700 2.524473 1.486984 0.000000 5 C 2.437558 2.832005 2.524205 1.473619 0.000000 6 C 1.458354 2.438279 2.873196 2.468788 1.346879 7 H 1.088343 2.133866 3.469762 3.958896 3.392124 8 H 2.130010 1.089438 2.187347 3.494873 3.921265 9 H 3.441413 3.921475 3.494551 2.187269 1.089706 10 H 2.183475 3.392610 3.959183 3.470095 2.133989 11 O 6.495164 5.494660 4.133161 4.135252 5.540387 12 S 7.714659 6.624925 5.340654 5.506338 6.924155 13 O 8.905633 7.772260 6.472248 6.663046 8.099892 14 C 4.211274 3.773208 2.484675 1.343078 2.443820 15 H 4.873543 4.657912 3.484924 2.137362 2.708658 16 H 4.906839 4.204613 2.764531 2.141679 3.457223 17 C 3.673461 2.444738 1.343099 2.483372 3.771507 18 H 4.593987 3.453534 2.136403 2.756415 4.197352 19 H 4.047039 2.709761 2.136925 3.483552 4.655701 6 7 8 9 10 6 C 0.000000 7 H 2.183324 0.000000 8 H 3.441692 2.494282 0.000000 9 H 2.130208 4.304673 5.010704 0.000000 10 H 1.088121 2.457225 4.304653 2.494749 0.000000 11 O 6.520479 7.498589 5.835627 5.918422 7.541722 12 S 7.854583 8.673523 6.806971 7.322182 8.889522 13 O 9.058241 9.866293 7.898440 8.464821 10.101503 14 C 3.673403 5.295258 4.647390 2.643490 4.572825 15 H 4.046775 5.929407 5.603432 2.451629 4.770360 16 H 4.598685 5.986576 4.901807 3.730009 5.560998 17 C 4.211098 4.573378 2.645750 4.644948 5.294763 18 H 4.901603 5.557151 3.728468 4.893787 5.981314 19 H 4.872983 4.771351 2.455170 5.600315 5.928402 11 12 13 14 15 11 O 0.000000 12 S 1.406592 0.000000 13 O 2.626076 1.404751 0.000000 14 C 3.317988 4.723774 5.825212 0.000000 15 H 3.908192 5.275853 6.318159 1.078375 0.000000 16 H 2.280346 3.676491 4.742457 1.086714 1.806934 17 C 3.382943 4.404871 5.423752 2.943274 4.019430 18 H 2.465358 3.503684 4.459869 2.691326 3.706547 19 H 3.961678 4.725796 5.637190 4.019945 5.096719 16 17 18 19 16 H 0.000000 17 C 2.700112 0.000000 18 H 2.083239 1.083538 0.000000 19 H 3.715464 1.078040 1.806945 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 -3.874330 -0.908914 -0.312899 2 6 0 -2.673206 -1.482101 -0.105936 3 6 0 -1.475141 -0.690366 0.224404 4 6 0 -1.612336 0.789809 0.187230 5 6 0 -2.972302 1.331354 0.017603 6 6 0 -4.033722 0.537918 -0.223077 7 1 0 -4.760295 -1.494828 -0.550097 8 1 0 -2.538633 -2.561544 -0.165683 9 1 0 -3.073946 2.414011 0.088193 10 1 0 -5.036114 0.939278 -0.357717 11 8 0 2.485432 0.406766 -0.215110 12 16 0 3.795039 -0.077370 -0.385536 13 8 0 4.976046 -0.188511 0.366923 14 6 0 -0.561120 1.619074 0.292696 15 1 0 -0.645501 2.693991 0.274609 16 1 0 0.464372 1.272718 0.389392 17 6 0 -0.328456 -1.302569 0.562392 18 1 0 0.576270 -0.763186 0.816540 19 1 0 -0.214915 -2.373792 0.604347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8487243 0.3033321 0.2793301 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 307.5006301148 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000272 -0.000189 -0.000286 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.147175572522E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9996 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 -0.000004066 -0.000052854 -0.000008074 2 6 -0.000044116 -0.000054672 0.000102494 3 6 -0.000279602 0.000035458 0.000279040 4 6 -0.000217046 0.000363731 0.000163291 5 6 -0.000011808 -0.000007993 0.000009753 6 6 0.000010851 0.000044876 0.000025767 7 1 -0.000002847 -0.000003932 0.000004171 8 1 0.000009405 -0.000008600 -0.000021258 9 1 -0.000004045 0.000004378 -0.000058092 10 1 -0.000008925 0.000005345 0.000006571 11 8 -0.000134141 -0.000034693 0.001048000 12 16 0.000238606 0.000247180 -0.000125039 13 8 -0.000150480 -0.000134830 -0.000235009 14 6 0.000136608 -0.000638358 -0.000363222 15 1 0.000119832 0.000065492 -0.000002459 16 1 -0.000036257 0.000147181 -0.000226040 17 6 0.000329468 0.000071211 -0.000197631 18 1 0.000009632 -0.000142796 -0.000299995 19 1 0.000038929 0.000093876 -0.000102268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001048000 RMS 0.000216470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000811317 RMS 0.000238754 Search for a saddle point. Step number 56 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 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00020 0.00060 0.00117 0.00415 0.00820 Eigenvalues --- 0.01018 0.01825 0.01891 0.02128 0.02306 Eigenvalues --- 0.02342 0.02718 0.02953 0.03020 0.03906 Eigenvalues --- 0.04166 0.04723 0.06998 0.07385 0.09256 Eigenvalues --- 0.10349 0.10670 0.10942 0.11146 0.11210 Eigenvalues --- 0.12031 0.14107 0.14848 0.14933 0.16603 Eigenvalues --- 0.17152 0.22767 0.26132 0.26267 0.26491 Eigenvalues --- 0.26682 0.27491 0.27629 0.27834 0.28066 Eigenvalues --- 0.37875 0.40188 0.40577 0.43896 0.45925 Eigenvalues --- 0.51249 0.63928 0.66262 0.69664 0.73641 Eigenvalues --- 2.23668 Eigenvectors required to have negative eigenvalues: D35 A19 D38 D36 D37 1 -0.94851 0.22949 0.14377 0.11171 0.07952 R14 D28 D25 A25 D14 1 0.05779 -0.03450 -0.03432 -0.03217 -0.01139 RFO step: Lambda0=1.829117751D-04 Lambda=-1.17927066D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07127914 RMS(Int)= 0.05278101 Iteration 2 RMS(Cart)= 0.04164235 RMS(Int)= 0.03038662 Iteration 3 RMS(Cart)= 0.03474944 RMS(Int)= 0.00887403 Iteration 4 RMS(Cart)= 0.01339060 RMS(Int)= 0.00045331 Iteration 5 RMS(Cart)= 0.00054053 RMS(Int)= 0.00009613 Iteration 6 RMS(Cart)= 0.00000086 RMS(Int)= 0.00009613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54523 0.00004 0.00000 -0.00007 -0.00004 2.54518 R2 2.75589 0.00011 0.00000 -0.00016 -0.00011 2.75578 R3 2.05667 0.00000 0.00000 -0.00008 -0.00008 2.05659 R4 2.78459 0.00005 0.00000 -0.00033 -0.00035 2.78424 R5 2.05874 0.00001 0.00000 0.00050 0.00050 2.05924 R6 2.80999 -0.00010 0.00000 -0.00010 -0.00015 2.80985 R7 2.53809 0.00022 0.00000 -0.00228 -0.00228 2.53581 R8 2.78474 -0.00001 0.00000 -0.00064 -0.00066 2.78407 R9 2.53805 -0.00013 0.00000 0.00195 0.00195 2.54000 R10 2.54523 0.00004 0.00000 0.00023 0.00025 2.54549 R11 2.05925 0.00001 0.00000 0.00022 0.00022 2.05946 R12 2.05625 0.00001 0.00000 0.00009 0.00009 2.05634 R13 2.65807 0.00012 0.00000 -0.00118 -0.00118 2.65690 R14 6.27009 -0.00021 0.00000 -0.10760 -0.10760 6.16249 R15 2.65459 -0.00025 0.00000 -0.00108 -0.00108 2.65352 R16 2.03783 0.00004 0.00000 -0.00128 -0.00128 2.03656 R17 2.05359 -0.00007 0.00000 -0.00009 -0.00009 2.05350 R18 2.04759 -0.00008 0.00000 0.00213 0.00213 2.04972 R19 2.03720 -0.00010 0.00000 0.00006 0.00006 2.03726 A1 2.10622 0.00001 0.00000 -0.00046 -0.00050 2.10573 A2 2.12980 0.00000 0.00000 -0.00001 0.00001 2.12981 A3 2.04716 0.00000 0.00000 0.00047 0.00049 2.04765 A4 2.13041 -0.00006 0.00000 0.00171 0.00160 2.13201 A5 2.12162 0.00004 0.00000 -0.00130 -0.00124 2.12038 A6 2.03111 0.00003 0.00000 -0.00040 -0.00035 2.03077 A7 2.04229 0.00005 0.00000 0.00103 0.00084 2.04313 A8 2.10094 0.00026 0.00000 -0.00205 -0.00196 2.09898 A9 2.13979 -0.00030 0.00000 0.00105 0.00115 2.14094 A10 2.04186 0.00009 0.00000 0.00151 0.00131 2.04317 A11 2.14175 -0.00054 0.00000 0.00086 0.00095 2.14270 A12 2.09955 0.00045 0.00000 -0.00235 -0.00225 2.09731 A13 2.13100 -0.00007 0.00000 0.00132 0.00120 2.13221 A14 2.03057 0.00004 0.00000 -0.00021 -0.00015 2.03042 A15 2.12157 0.00003 0.00000 -0.00111 -0.00104 2.12053 A16 2.10518 0.00002 0.00000 0.00004 0.00000 2.10518 A17 2.04767 -0.00001 0.00000 0.00018 0.00021 2.04788 A18 2.13033 -0.00001 0.00000 -0.00023 -0.00020 2.13013 A19 3.10121 0.00079 0.00000 -0.16116 -0.16116 2.94005 A20 2.41146 0.00049 0.00000 0.00529 0.00529 2.41675 A21 2.07265 0.00026 0.00000 -0.01544 -0.01531 2.05734 A22 2.15663 0.00000 0.00000 0.00098 0.00085 2.15749 A23 2.15172 0.00006 0.00000 -0.01034 -0.01061 2.14111 A24 2.01915 -0.00010 0.00000 0.00615 0.00562 2.02477 A25 0.24843 -0.00063 0.00000 0.03020 0.03031 0.27875 A26 1.97472 -0.00006 0.00000 0.00935 0.00976 1.98448 A27 2.14717 0.00003 0.00000 0.00016 0.00015 2.14733 A28 2.15633 0.00004 0.00000 0.00044 0.00043 2.15676 A29 1.97967 -0.00007 0.00000 -0.00062 -0.00063 1.97904 D1 0.00565 0.00005 0.00000 -0.00119 -0.00119 0.00446 D2 3.13747 0.00017 0.00000 0.00049 0.00049 3.13795 D3 -3.13407 -0.00004 0.00000 -0.00199 -0.00199 -3.13606 D4 -0.00226 0.00008 0.00000 -0.00031 -0.00031 -0.00257 D5 0.04495 -0.00008 0.00000 -0.01146 -0.01146 0.03349 D6 -3.09654 -0.00006 0.00000 -0.01224 -0.01223 -3.10878 D7 -3.09843 0.00000 0.00000 -0.01070 -0.01070 -3.10913 D8 0.04327 0.00003 0.00000 -0.01148 -0.01147 0.03179 D9 -0.10463 0.00010 0.00000 0.02799 0.02800 -0.07663 D10 3.01834 0.00034 0.00000 0.02998 0.02999 3.04832 D11 3.04626 -0.00001 0.00000 0.02641 0.02641 3.07267 D12 -0.11396 0.00023 0.00000 0.02840 0.02840 -0.08556 D13 0.15090 -0.00020 0.00000 -0.04152 -0.04151 0.10939 D14 -2.98358 -0.00023 0.00000 -0.04449 -0.04449 -3.02807 D15 -2.97161 -0.00045 0.00000 -0.04352 -0.04351 -3.01513 D16 0.17709 -0.00048 0.00000 -0.04649 -0.04649 0.13060 D17 -3.13762 -0.00040 0.00000 -0.00901 -0.00901 3.13656 D18 0.00814 -0.00005 0.00000 -0.00062 -0.00062 0.00751 D19 -0.01572 -0.00014 0.00000 -0.00691 -0.00692 -0.02264 D20 3.13003 0.00021 0.00000 0.00148 0.00148 3.13151 D21 -0.10934 0.00018 0.00000 0.03125 0.03126 -0.07808 D22 3.04186 0.00009 0.00000 0.02995 0.02996 3.07181 D23 3.02532 0.00021 0.00000 0.03416 0.03417 3.05950 D24 -0.10666 0.00011 0.00000 0.03286 0.03286 -0.07380 D25 0.30059 -0.00078 0.00000 0.02916 0.02915 0.32974 D26 -3.13363 -0.00012 0.00000 -0.00414 -0.00412 -3.13775 D27 0.02540 -0.00011 0.00000 -0.00399 -0.00400 0.02140 D28 -2.83366 -0.00081 0.00000 0.02608 0.02607 -2.80759 D29 0.01530 -0.00016 0.00000 -0.00723 -0.00720 0.00810 D30 -3.10886 -0.00014 0.00000 -0.00707 -0.00708 -3.11594 D31 0.01057 -0.00004 0.00000 -0.00461 -0.00460 0.00596 D32 -3.13113 -0.00007 0.00000 -0.00379 -0.00379 -3.13492 D33 -3.14113 0.00006 0.00000 -0.00323 -0.00322 3.13883 D34 0.00036 0.00003 0.00000 -0.00242 -0.00241 -0.00205 D35 0.31482 0.00002 0.00000 0.69547 0.69547 1.01029 D36 -2.39740 0.00025 0.00000 0.03500 0.03491 -2.36248 D37 1.01419 -0.00037 0.00000 0.06623 0.06612 1.08032 D38 -0.43379 0.00010 0.00000 0.02259 0.02278 -0.41101 Item Value Threshold Converged? Maximum Force 0.000811 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.631075 0.001800 NO RMS Displacement 0.116858 0.001200 NO Predicted change in Energy= 7.160922D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.069036 1.565441 0.826876 2 6 0 -1.785830 1.171251 0.936482 3 6 0 -0.664931 2.125973 0.882849 4 6 0 -0.999550 3.546965 0.600532 5 6 0 -2.428650 3.899934 0.540453 6 6 0 -3.401067 2.973438 0.642701 7 1 0 -3.895690 0.859024 0.871840 8 1 0 -1.522380 0.123357 1.077758 9 1 0 -2.660429 4.955528 0.400063 10 1 0 -4.455975 3.235559 0.591961 11 8 0 2.945007 3.504362 -0.388734 12 16 0 4.323587 3.272238 -0.538352 13 8 0 5.418867 2.897789 0.256556 14 6 0 -0.062107 4.489090 0.399939 15 1 0 -0.289043 5.523058 0.197839 16 1 0 1.002114 4.269700 0.411846 17 6 0 0.590949 1.707492 1.102669 18 1 0 1.449202 2.369928 1.069814 19 1 0 0.848992 0.683031 1.317443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346854 0.000000 3 C 2.469221 1.473359 0.000000 4 C 2.874098 2.524899 1.486907 0.000000 5 C 2.437620 2.831213 2.524852 1.473269 0.000000 6 C 1.458294 2.437863 2.874424 2.469412 1.347014 7 H 1.088303 2.133816 3.470315 3.960588 3.392515 8 H 2.129481 1.089700 2.187163 3.496025 3.920785 9 H 3.441194 3.920895 3.495923 2.186951 1.089820 10 H 2.183594 3.392600 3.960785 3.470435 2.134033 11 O 6.434736 5.438789 4.067988 4.066939 5.467728 12 S 7.708948 6.626783 5.312160 5.450534 6.866624 13 O 8.610744 7.439818 6.164457 6.460327 7.916338 14 C 4.215640 3.777189 2.486146 1.344112 2.442821 15 H 4.877169 4.660922 3.485788 2.138206 2.707366 16 H 4.905051 4.200983 2.756165 2.136494 3.453029 17 C 3.673109 2.442182 1.341894 2.483041 3.773707 18 H 4.595725 3.452541 2.136358 2.757178 4.202246 19 H 4.046016 2.706617 2.136098 3.483273 4.657801 6 7 8 9 10 6 C 0.000000 7 H 2.183552 0.000000 8 H 3.441177 2.493232 0.000000 9 H 2.129812 4.304623 5.010419 0.000000 10 H 1.088169 2.457676 4.304391 2.493813 0.000000 11 O 6.451232 7.441908 5.791316 5.843714 7.470512 12 S 7.820131 8.681518 6.833930 7.245038 8.852100 13 O 8.828707 9.554899 7.520157 8.338459 9.886308 14 C 3.674887 5.300607 4.653114 2.639857 4.573215 15 H 4.047612 5.934256 5.608222 2.446724 4.769833 16 H 4.595824 5.986049 4.899865 3.726221 5.558113 17 C 4.213120 4.571992 2.641262 4.649177 5.297854 18 H 4.906298 5.557868 3.725245 4.901322 5.987385 19 H 4.874858 4.768809 2.448284 5.604627 5.931644 11 12 13 14 15 11 O 0.000000 12 S 1.405970 0.000000 13 O 2.627606 1.404182 0.000000 14 C 3.261047 4.647088 5.709104 0.000000 15 H 3.857238 5.185029 6.282970 1.077699 0.000000 16 H 2.236404 3.595830 4.627522 1.086664 1.812123 17 C 3.315812 4.367375 5.043957 2.942380 4.018911 18 H 2.377338 3.415033 4.086351 2.687682 3.704600 19 H 3.906945 4.713892 5.187908 4.019701 5.096518 16 17 18 19 16 H 0.000000 17 C 2.685368 0.000000 18 H 2.059598 1.084665 0.000000 19 H 3.702397 1.078070 1.807538 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 -3.837511 -0.931305 -0.284951 2 6 0 -2.624720 -1.494320 -0.123185 3 6 0 -1.423114 -0.695868 0.175816 4 6 0 -1.580774 0.782532 0.194989 5 6 0 -2.948156 1.312727 0.054699 6 6 0 -4.007557 0.512763 -0.173716 7 1 0 -4.724659 -1.523581 -0.500775 8 1 0 -2.482648 -2.571983 -0.200032 9 1 0 -3.058414 2.393764 0.137833 10 1 0 -5.015867 0.907052 -0.283080 11 8 0 2.441967 0.473319 -0.316808 12 16 0 3.800159 0.112112 -0.356759 13 8 0 4.733716 -0.558401 0.449846 14 6 0 -0.540637 1.623396 0.328035 15 1 0 -0.639511 2.696380 0.347099 16 1 0 0.486274 1.277814 0.410898 17 6 0 -0.254940 -1.303118 0.435237 18 1 0 0.657556 -0.759942 0.656165 19 1 0 -0.126286 -2.373483 0.434199 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7742982 0.3139061 0.2871708 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 308.7745312565 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999742 -0.022686 0.000496 -0.000643 Ang= -2.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.145692603935E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9996 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 -0.000019594 0.000096884 0.000007578 2 6 -0.000299829 -0.000274166 0.000196697 3 6 -0.001670065 0.000618383 0.000271851 4 6 -0.000004546 0.001256396 -0.000139457 5 6 -0.000387169 -0.000061808 -0.000062726 6 6 0.000094536 0.000045657 -0.000039258 7 1 0.000003771 0.000029840 0.000001322 8 1 0.000032046 0.000025839 -0.000063080 9 1 0.000008643 -0.000032759 0.000041999 10 1 0.000027269 -0.000021315 -0.000002892 11 8 -0.000060290 0.000194758 0.001236716 12 16 0.000675988 -0.000074704 -0.000636933 13 8 0.000009552 -0.000008684 -0.000040026 14 6 -0.000586431 -0.002194682 0.000134065 15 1 0.000342893 0.000067296 0.000037705 16 1 0.000039634 0.000886695 -0.000537015 17 6 0.001946461 -0.000246590 -0.000344827 18 1 -0.000290456 -0.000333497 -0.000094357 19 1 0.000137587 0.000026456 0.000032638 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194682 RMS 0.000565852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001784681 RMS 0.000382344 Search for a saddle point. Step number 57 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 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00005 0.00063 0.00123 0.00427 0.00820 Eigenvalues --- 0.01019 0.01856 0.01893 0.02143 0.02306 Eigenvalues --- 0.02346 0.02730 0.02960 0.03022 0.03963 Eigenvalues --- 0.04161 0.04855 0.07037 0.07400 0.09262 Eigenvalues --- 0.10349 0.10671 0.10942 0.11147 0.11210 Eigenvalues --- 0.12083 0.14134 0.14851 0.14954 0.16627 Eigenvalues --- 0.17155 0.22771 0.26139 0.26270 0.26492 Eigenvalues --- 0.26683 0.27496 0.27630 0.27836 0.28066 Eigenvalues --- 0.37884 0.40192 0.40579 0.43922 0.45928 Eigenvalues --- 0.51249 0.63944 0.66274 0.69672 0.73644 Eigenvalues --- 2.25440 Eigenvectors required to have negative eigenvalues: D35 A19 D38 D36 D37 1 0.91789 -0.21847 -0.19929 -0.18909 -0.16690 R14 D28 D25 D16 D14 1 0.04726 0.02611 0.02241 0.02042 0.01880 RFO step: Lambda0=2.127109486D-04 Lambda=-1.05103764D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08457036 RMS(Int)= 0.07890921 Iteration 2 RMS(Cart)= 0.02021444 RMS(Int)= 0.05413728 Iteration 3 RMS(Cart)= 0.03365807 RMS(Int)= 0.03293621 Iteration 4 RMS(Cart)= 0.03295047 RMS(Int)= 0.01157587 Iteration 5 RMS(Cart)= 0.01725672 RMS(Int)= 0.00075075 Iteration 6 RMS(Cart)= 0.00093994 RMS(Int)= 0.00000838 Iteration 7 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000824 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54518 0.00002 0.00000 -0.00031 -0.00031 2.54487 R2 2.75578 -0.00005 0.00000 -0.00012 -0.00012 2.75566 R3 2.05659 -0.00002 0.00000 -0.00025 -0.00025 2.05635 R4 2.78424 0.00031 0.00000 0.00064 0.00064 2.78489 R5 2.05924 -0.00003 0.00000 -0.00037 -0.00037 2.05887 R6 2.80985 0.00005 0.00000 0.00019 0.00019 2.81003 R7 2.53581 0.00178 0.00000 0.00235 0.00235 2.53816 R8 2.78407 0.00027 0.00000 0.00192 0.00192 2.78599 R9 2.54000 -0.00053 0.00000 -0.00248 -0.00248 2.53753 R10 2.54549 -0.00012 0.00000 -0.00067 -0.00067 2.54482 R11 2.05946 -0.00004 0.00000 -0.00057 -0.00057 2.05889 R12 2.05634 -0.00003 0.00000 -0.00010 -0.00010 2.05624 R13 2.65690 0.00076 0.00000 0.00141 0.00141 2.65831 R14 6.16249 0.00041 0.00000 0.12699 0.12699 6.28947 R15 2.65352 -0.00001 0.00000 0.00101 0.00101 2.65453 R16 2.03656 -0.00001 0.00000 0.00103 0.00103 2.03758 R17 2.05350 -0.00015 0.00000 -0.00245 -0.00245 2.05105 R18 2.04972 -0.00043 0.00000 -0.00261 -0.00261 2.04711 R19 2.03726 0.00001 0.00000 0.00096 0.00096 2.03822 A1 2.10573 0.00004 0.00000 0.00006 0.00006 2.10579 A2 2.12981 0.00000 0.00000 0.00032 0.00032 2.13013 A3 2.04765 -0.00004 0.00000 -0.00039 -0.00039 2.04726 A4 2.13201 -0.00008 0.00000 -0.00096 -0.00097 2.13104 A5 2.12038 0.00008 0.00000 0.00127 0.00128 2.12166 A6 2.03077 0.00000 0.00000 -0.00032 -0.00032 2.03045 A7 2.04313 0.00004 0.00000 0.00106 0.00104 2.04418 A8 2.09898 0.00023 0.00000 0.00093 0.00093 2.09992 A9 2.14094 -0.00027 0.00000 -0.00203 -0.00202 2.13892 A10 2.04317 -0.00009 0.00000 -0.00184 -0.00186 2.04131 A11 2.14270 -0.00004 0.00000 0.00182 0.00182 2.14452 A12 2.09731 0.00014 0.00000 0.00000 0.00001 2.09731 A13 2.13221 0.00004 0.00000 -0.00017 -0.00018 2.13202 A14 2.03042 -0.00002 0.00000 -0.00033 -0.00033 2.03009 A15 2.12053 -0.00002 0.00000 0.00049 0.00050 2.12103 A16 2.10518 0.00007 0.00000 0.00069 0.00068 2.10586 A17 2.04788 -0.00005 0.00000 -0.00068 -0.00068 2.04720 A18 2.13013 -0.00002 0.00000 -0.00001 0.00000 2.13012 A19 2.94005 0.00112 0.00000 -0.18737 -0.18737 2.75268 A20 2.41675 0.00010 0.00000 -0.00630 -0.00630 2.41045 A21 2.05734 0.00132 0.00000 0.00890 0.00888 2.06622 A22 2.15749 -0.00055 0.00000 -0.00420 -0.00423 2.15326 A23 2.14111 0.00110 0.00000 0.01193 0.01193 2.15303 A24 2.02477 -0.00057 0.00000 -0.00869 -0.00872 2.01605 A25 0.27875 -0.00077 0.00000 0.00555 0.00552 0.28427 A26 1.98448 -0.00055 0.00000 -0.00785 -0.00784 1.97664 A27 2.14733 -0.00001 0.00000 0.00192 0.00192 2.14925 A28 2.15676 0.00015 0.00000 0.00110 0.00110 2.15786 A29 1.97904 -0.00014 0.00000 -0.00298 -0.00299 1.97606 D1 0.00446 0.00004 0.00000 -0.00048 -0.00049 0.00398 D2 3.13795 0.00016 0.00000 -0.00260 -0.00261 3.13534 D3 -3.13606 -0.00004 0.00000 0.00130 0.00130 -3.13476 D4 -0.00257 0.00008 0.00000 -0.00082 -0.00082 -0.00339 D5 0.03349 -0.00008 0.00000 0.00187 0.00187 0.03536 D6 -3.10878 -0.00004 0.00000 0.00207 0.00208 -3.10670 D7 -3.10913 0.00000 0.00000 0.00017 0.00017 -3.10896 D8 0.03179 0.00004 0.00000 0.00037 0.00037 0.03216 D9 -0.07663 0.00008 0.00000 -0.00724 -0.00725 -0.08387 D10 3.04832 0.00031 0.00000 -0.00989 -0.00989 3.03843 D11 3.07267 -0.00004 0.00000 -0.00523 -0.00523 3.06744 D12 -0.08556 0.00019 0.00000 -0.00787 -0.00788 -0.09344 D13 0.10939 -0.00016 0.00000 0.01302 0.01302 0.12241 D14 -3.02807 -0.00022 0.00000 0.01871 0.01871 -3.00936 D15 -3.01513 -0.00040 0.00000 0.01570 0.01570 -2.99943 D16 0.13060 -0.00045 0.00000 0.02139 0.02139 0.15199 D17 3.13656 -0.00023 0.00000 0.01031 0.01031 -3.13632 D18 0.00751 -0.00014 0.00000 0.00557 0.00557 0.01309 D19 -0.02264 0.00002 0.00000 0.00754 0.00754 -0.01510 D20 3.13151 0.00010 0.00000 0.00281 0.00281 3.13431 D21 -0.07808 0.00013 0.00000 -0.01228 -0.01227 -0.09035 D22 3.07181 0.00002 0.00000 -0.01055 -0.01055 3.06126 D23 3.05950 0.00018 0.00000 -0.01781 -0.01780 3.04169 D24 -0.07380 0.00008 0.00000 -0.01608 -0.01607 -0.08987 D25 0.32974 -0.00067 0.00000 0.01266 0.01267 0.34241 D26 -3.13775 -0.00005 0.00000 -0.00326 -0.00326 -3.14101 D27 0.02140 -0.00003 0.00000 0.00510 0.00509 0.02648 D28 -2.80759 -0.00073 0.00000 0.01853 0.01854 -2.78905 D29 0.00810 -0.00010 0.00000 0.00261 0.00261 0.01071 D30 -3.11594 -0.00008 0.00000 0.01097 0.01096 -3.10498 D31 0.00596 -0.00001 0.00000 0.00488 0.00489 0.01085 D32 -3.13492 -0.00005 0.00000 0.00467 0.00467 -3.13025 D33 3.13883 0.00010 0.00000 0.00306 0.00307 -3.14128 D34 -0.00205 0.00006 0.00000 0.00285 0.00285 0.00080 D35 1.01029 0.00003 0.00000 0.79998 0.79998 1.81027 D36 -2.36248 0.00009 0.00000 -0.22812 -0.22812 -2.59060 D37 1.08032 -0.00046 0.00000 -0.21394 -0.21394 0.86638 D38 -0.41101 0.00014 0.00000 -0.21985 -0.21984 -0.63085 Item Value Threshold Converged? Maximum Force 0.001785 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.418675 0.001800 NO RMS Displacement 0.070393 0.001200 NO Predicted change in Energy= 1.404625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089833 1.566823 0.810860 2 6 0 -1.810969 1.164644 0.938660 3 6 0 -0.684366 2.114070 0.904799 4 6 0 -1.004993 3.536376 0.612516 5 6 0 -2.432274 3.898561 0.540365 6 6 0 -3.410732 2.977332 0.626658 7 1 0 -3.921476 0.865749 0.842237 8 1 0 -1.554766 0.115522 1.082630 9 1 0 -2.655906 4.956003 0.403045 10 1 0 -4.463378 3.245385 0.562808 11 8 0 3.001558 3.464767 -0.422896 12 16 0 4.406125 3.493791 -0.495046 13 8 0 5.497575 2.841840 0.102383 14 6 0 -0.060946 4.469056 0.407581 15 1 0 -0.284222 5.502419 0.195647 16 1 0 1.002761 4.253446 0.415699 17 6 0 0.566084 1.691503 1.153452 18 1 0 1.426324 2.349857 1.145419 19 1 0 0.817465 0.666015 1.373717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346690 0.000000 3 C 2.468719 1.473699 0.000000 4 C 2.874898 2.526080 1.487006 0.000000 5 C 2.437736 2.831777 2.524361 1.474284 0.000000 6 C 1.458233 2.437709 2.873265 2.469881 1.346659 7 H 1.088172 2.133747 3.470029 3.961174 3.392168 8 H 2.129921 1.089507 2.187102 3.496499 3.921155 9 H 3.441097 3.921123 3.495041 2.187403 1.089519 10 H 2.183055 3.392053 3.959515 3.470962 2.133665 11 O 6.498414 5.504981 4.144055 4.138799 5.535573 12 S 7.849075 6.792105 5.456766 5.523468 6.928175 13 O 8.710406 7.545008 6.276138 6.559421 8.011927 14 C 4.214231 3.776740 2.486330 1.342801 2.442599 15 H 4.872254 4.658252 3.484812 2.135091 2.702835 16 H 4.911560 4.210850 2.768130 2.141028 3.455567 17 C 3.674049 2.444196 1.343137 2.482832 3.773212 18 H 4.595731 3.453627 2.137406 2.757375 4.201589 19 H 4.049103 2.710455 2.138281 3.484215 4.658823 6 7 8 9 10 6 C 0.000000 7 H 2.183144 0.000000 8 H 3.441290 2.494383 0.000000 9 H 2.129532 4.304037 5.010450 0.000000 10 H 1.088114 2.456503 4.304217 2.493731 0.000000 11 O 6.515874 7.502256 5.851849 5.908711 7.532928 12 S 7.913798 8.834244 7.030930 7.267525 8.935818 13 O 8.924749 9.652504 7.624251 8.428484 9.979750 14 C 3.673459 5.298720 4.651929 2.640257 4.571966 15 H 4.041893 5.928440 5.605326 2.442636 4.763859 16 H 4.599119 5.992206 4.910006 3.725532 5.560261 17 C 4.212592 4.573501 2.643243 4.647719 5.297065 18 H 4.905094 5.558188 3.726002 4.899768 5.985816 19 H 4.876262 4.772832 2.452601 5.604508 5.932792 11 12 13 14 15 11 O 0.000000 12 S 1.406718 0.000000 13 O 2.625654 1.404715 0.000000 14 C 3.328246 4.660536 5.799839 0.000000 15 H 3.915478 5.148883 6.365261 1.078242 0.000000 16 H 2.306609 3.604084 4.721668 1.085369 1.806842 17 C 3.400129 4.551012 5.171811 2.943517 4.020384 18 H 2.486765 3.588722 4.231436 2.692096 3.710348 19 H 3.978831 4.936302 5.315443 4.020964 5.098271 16 17 18 19 16 H 0.000000 17 C 2.701578 0.000000 18 H 2.082198 1.083286 0.000000 19 H 3.717768 1.078580 1.805036 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 -3.890464 -0.890091 -0.312713 2 6 0 -2.693610 -1.482876 -0.140319 3 6 0 -1.478342 -0.714355 0.182621 4 6 0 -1.599343 0.767550 0.205000 5 6 0 -2.954466 1.329751 0.059798 6 6 0 -4.028432 0.556317 -0.188978 7 1 0 -4.788494 -1.459041 -0.545002 8 1 0 -2.574746 -2.562669 -0.223646 9 1 0 -3.041340 2.411600 0.155234 10 1 0 -5.026241 0.974230 -0.306100 11 8 0 2.482893 0.377954 -0.354660 12 16 0 3.878282 0.228616 -0.257473 13 8 0 4.796863 -0.684308 0.286588 14 6 0 -0.541066 1.583283 0.338209 15 1 0 -0.619522 2.658521 0.355975 16 1 0 0.481215 1.226905 0.415414 17 6 0 -0.328889 -1.349905 0.463424 18 1 0 0.589357 -0.831333 0.711243 19 1 0 -0.223124 -2.423277 0.458774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7782435 0.3052956 0.2792164 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 307.6198332489 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.011403 0.000525 0.002398 Ang= -1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143783012073E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9996 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 -0.000144895 -0.000007610 0.000050892 2 6 0.000280066 0.000134229 0.000123908 3 6 -0.000113365 0.000094046 0.000614536 4 6 -0.001107286 -0.000245889 -0.000026885 5 6 0.000346213 0.000109197 0.000060083 6 6 -0.000069637 -0.000089663 -0.000028241 7 1 -0.000020097 -0.000046294 -0.000027894 8 1 0.000032335 -0.000084730 -0.000132617 9 1 -0.000023060 0.000056390 -0.000018469 10 1 -0.000057718 0.000034814 0.000034469 11 8 0.000033620 0.000466230 0.001315490 12 16 -0.000044785 -0.000421361 -0.000303784 13 8 0.000083754 0.000161962 -0.000132138 14 6 0.000324166 -0.000206580 -0.000653184 15 1 0.000276592 0.000166949 0.000139443 16 1 -0.000106788 -0.000103098 -0.000243918 17 6 0.000139584 0.000028587 0.000025461 18 1 0.000216895 -0.000137039 -0.000653971 19 1 -0.000045592 0.000089860 -0.000143182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315490 RMS 0.000313623 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 0.001244688 RMS 0.000344048 Search for a saddle point. Step number 58 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 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00001 0.00062 0.00127 0.00429 0.00820 Eigenvalues --- 0.01019 0.01862 0.01894 0.02146 0.02306 Eigenvalues --- 0.02347 0.02733 0.02962 0.03023 0.03975 Eigenvalues --- 0.04160 0.04885 0.07050 0.07411 0.09266 Eigenvalues --- 0.10349 0.10671 0.10942 0.11146 0.11211 Eigenvalues --- 0.12106 0.14141 0.14850 0.14947 0.16623 Eigenvalues --- 0.17158 0.22776 0.26141 0.26270 0.26492 Eigenvalues --- 0.26683 0.27495 0.27630 0.27835 0.28066 Eigenvalues --- 0.37884 0.40192 0.40578 0.43915 0.45928 Eigenvalues --- 0.51250 0.63939 0.66273 0.69670 0.73644 Eigenvalues --- 2.25868 Eigenvectors required to have negative eigenvalues: D35 D36 D38 A19 D37 1 0.90990 -0.21491 -0.21152 -0.19183 -0.17171 D25 D28 A25 D16 D15 1 0.04543 0.04279 0.03886 -0.03666 -0.03411 RFO step: Lambda0=2.068036006D-04 Lambda=-1.23669019D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08443767 RMS(Int)= 0.08233297 Iteration 2 RMS(Cart)= 0.03666257 RMS(Int)= 0.05932175 Iteration 3 RMS(Cart)= 0.03251121 RMS(Int)= 0.03794937 Iteration 4 RMS(Cart)= 0.03223894 RMS(Int)= 0.01650386 Iteration 5 RMS(Cart)= 0.02442331 RMS(Int)= 0.00152268 Iteration 6 RMS(Cart)= 0.00188831 RMS(Int)= 0.00024133 Iteration 7 RMS(Cart)= 0.00000859 RMS(Int)= 0.00024127 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54487 0.00022 0.00000 0.00024 0.00033 2.54520 R2 2.75566 0.00014 0.00000 -0.00082 -0.00065 2.75501 R3 2.05635 0.00004 0.00000 0.00007 0.00007 2.05642 R4 2.78489 -0.00016 0.00000 -0.00044 -0.00051 2.78438 R5 2.05887 0.00007 0.00000 0.00083 0.00083 2.05970 R6 2.81003 -0.00017 0.00000 -0.00003 -0.00019 2.80984 R7 2.53816 0.00015 0.00000 -0.00120 -0.00120 2.53696 R8 2.78599 -0.00023 0.00000 -0.00131 -0.00138 2.78461 R9 2.53753 0.00042 0.00000 0.00280 0.00280 2.54033 R10 2.54482 0.00020 0.00000 0.00055 0.00063 2.54544 R11 2.05889 0.00006 0.00000 0.00023 0.00023 2.05912 R12 2.05624 0.00006 0.00000 0.00026 0.00026 2.05650 R13 2.65831 0.00006 0.00000 -0.00005 -0.00005 2.65826 R14 6.28947 -0.00022 0.00000 -0.00325 -0.00325 6.28622 R15 2.65453 -0.00007 0.00000 0.00047 0.00047 2.65500 R16 2.03758 0.00008 0.00000 -0.00093 -0.00093 2.03666 R17 2.05105 -0.00009 0.00000 -0.00089 -0.00089 2.05016 R18 2.04711 0.00009 0.00000 0.00198 0.00198 2.04909 R19 2.03822 -0.00013 0.00000 0.00028 0.00028 2.03850 A1 2.10579 -0.00002 0.00000 -0.00013 -0.00028 2.10551 A2 2.13013 -0.00001 0.00000 -0.00050 -0.00043 2.12970 A3 2.04726 0.00003 0.00000 0.00063 0.00071 2.04797 A4 2.13104 -0.00001 0.00000 0.00269 0.00231 2.13334 A5 2.12166 0.00001 0.00000 -0.00183 -0.00164 2.12002 A6 2.03045 0.00000 0.00000 -0.00081 -0.00063 2.02982 A7 2.04418 -0.00005 0.00000 0.00023 -0.00044 2.04374 A8 2.09992 0.00014 0.00000 -0.00353 -0.00321 2.09671 A9 2.13892 -0.00008 0.00000 0.00345 0.00377 2.14269 A10 2.04131 0.00029 0.00000 0.00391 0.00324 2.04455 A11 2.14452 -0.00086 0.00000 -0.00132 -0.00100 2.14352 A12 2.09731 0.00057 0.00000 -0.00251 -0.00219 2.09512 A13 2.13202 -0.00015 0.00000 0.00097 0.00058 2.13260 A14 2.03009 0.00009 0.00000 0.00014 0.00033 2.03043 A15 2.12103 0.00007 0.00000 -0.00108 -0.00088 2.12014 A16 2.10586 -0.00004 0.00000 0.00005 -0.00010 2.10576 A17 2.04720 0.00004 0.00000 0.00038 0.00046 2.04766 A18 2.13012 0.00000 0.00000 -0.00044 -0.00036 2.12977 A19 2.75268 0.00103 0.00000 -0.16572 -0.16572 2.58695 A20 2.41045 0.00057 0.00000 -0.00186 -0.00186 2.40859 A21 2.06622 0.00026 0.00000 -0.02499 -0.02555 2.04067 A22 2.15326 0.00014 0.00000 -0.00185 -0.00247 2.15079 A23 2.15303 -0.00003 0.00000 -0.00486 -0.00488 2.14815 A24 2.01605 -0.00010 0.00000 0.00576 0.00448 2.02053 A25 0.28427 -0.00094 0.00000 0.06368 0.06404 0.34831 A26 1.97664 -0.00011 0.00000 0.00662 0.00725 1.98389 A27 2.14925 0.00014 0.00000 0.00156 0.00154 2.15078 A28 2.15786 -0.00011 0.00000 -0.00109 -0.00111 2.15675 A29 1.97606 -0.00004 0.00000 -0.00056 -0.00058 1.97548 D1 0.00398 0.00008 0.00000 -0.00238 -0.00241 0.00156 D2 3.13534 0.00028 0.00000 0.00417 0.00414 3.13948 D3 -3.13476 -0.00007 0.00000 -0.00405 -0.00406 -3.13882 D4 -0.00339 0.00014 0.00000 0.00250 0.00249 -0.00090 D5 0.03536 -0.00010 0.00000 -0.02378 -0.02378 0.01157 D6 -3.10670 -0.00005 0.00000 -0.02437 -0.02434 -3.13104 D7 -3.10896 0.00004 0.00000 -0.02219 -0.02221 -3.13117 D8 0.03216 0.00009 0.00000 -0.02277 -0.02277 0.00940 D9 -0.08387 0.00009 0.00000 0.05313 0.05311 -0.03076 D10 3.03843 0.00048 0.00000 0.06208 0.06206 3.10049 D11 3.06744 -0.00011 0.00000 0.04691 0.04689 3.11433 D12 -0.09344 0.00028 0.00000 0.05586 0.05584 -0.03761 D13 0.12241 -0.00019 0.00000 -0.07644 -0.07642 0.04599 D14 -3.00936 -0.00032 0.00000 -0.08478 -0.08476 -3.09411 D15 -2.99943 -0.00060 0.00000 -0.08552 -0.08554 -3.08497 D16 0.15199 -0.00072 0.00000 -0.09386 -0.09388 0.05811 D17 -3.13632 -0.00080 0.00000 -0.01973 -0.01974 3.12713 D18 0.01309 -0.00011 0.00000 -0.00582 -0.00583 0.00726 D19 -0.01510 -0.00038 0.00000 -0.01032 -0.01032 -0.02541 D20 3.13431 0.00031 0.00000 0.00359 0.00359 3.13791 D21 -0.09035 0.00019 0.00000 0.05470 0.05474 -0.03561 D22 3.06126 0.00004 0.00000 0.05106 0.05109 3.11236 D23 3.04169 0.00030 0.00000 0.06281 0.06284 3.10454 D24 -0.08987 0.00016 0.00000 0.05916 0.05919 -0.03068 D25 0.34241 -0.00111 0.00000 0.07179 0.07156 0.41397 D26 -3.14101 -0.00009 0.00000 -0.00057 -0.00048 -3.14149 D27 0.02648 -0.00009 0.00000 0.00388 0.00396 0.03044 D28 -2.78905 -0.00124 0.00000 0.06316 0.06296 -2.72609 D29 0.01071 -0.00022 0.00000 -0.00921 -0.00907 0.00163 D30 -3.10498 -0.00022 0.00000 -0.00476 -0.00464 -3.10962 D31 0.01085 -0.00005 0.00000 -0.00433 -0.00429 0.00656 D32 -3.13025 -0.00010 0.00000 -0.00372 -0.00371 -3.13396 D33 -3.14128 0.00011 0.00000 -0.00049 -0.00044 3.14146 D34 0.00080 0.00006 0.00000 0.00012 0.00014 0.00094 D35 1.81027 -0.00003 0.00000 0.90518 0.90518 2.71545 D36 -2.59060 0.00026 0.00000 -0.25507 -0.25506 -2.84566 D37 0.86638 -0.00072 0.00000 -0.18741 -0.18763 0.67875 D38 -0.63085 0.00000 0.00000 -0.23806 -0.23786 -0.86871 Item Value Threshold Converged? Maximum Force 0.001245 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.897203 0.001800 NO RMS Displacement 0.138153 0.001200 NO Predicted change in Energy= 1.459595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.111231 1.578929 0.802335 2 6 0 -1.842308 1.168424 0.990390 3 6 0 -0.700331 2.098276 0.942809 4 6 0 -0.998664 3.522187 0.635629 5 6 0 -2.415149 3.890538 0.464628 6 6 0 -3.406798 2.981924 0.538364 7 1 0 -3.952400 0.889607 0.840724 8 1 0 -1.606124 0.123367 1.190518 9 1 0 -2.620732 4.942371 0.267913 10 1 0 -4.451529 3.255731 0.404730 11 8 0 3.007399 3.391764 -0.289960 12 16 0 4.387579 3.655624 -0.355227 13 8 0 5.589879 2.928915 -0.372396 14 6 0 -0.040498 4.456809 0.511152 15 1 0 -0.249082 5.490535 0.288776 16 1 0 1.017908 4.235054 0.598356 17 6 0 0.542761 1.651803 1.183009 18 1 0 1.419839 2.288453 1.148505 19 1 0 0.773513 0.622847 1.410281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346864 0.000000 3 C 2.470201 1.473431 0.000000 4 C 2.875236 2.525429 1.486904 0.000000 5 C 2.437645 2.830985 2.526155 1.473552 0.000000 6 C 1.457887 2.437362 2.875651 2.469909 1.346990 7 H 1.088212 2.133689 3.470916 3.961957 3.392665 8 H 2.129482 1.089945 2.186798 3.496983 3.920844 9 H 3.440776 3.920535 3.497471 2.187063 1.089640 10 H 2.183152 3.392327 3.962413 3.470820 2.133872 11 O 6.474343 5.486547 4.115835 4.113668 5.497473 12 S 7.866687 6.841663 5.476957 5.478249 6.855980 13 O 8.883230 7.758474 6.479697 6.691560 8.105912 14 C 4.218576 3.780167 2.486842 1.344283 2.441679 15 H 4.874044 4.659536 3.484079 2.134614 2.698660 16 H 4.913899 4.211739 2.763479 2.139190 3.452891 17 C 3.674490 2.441170 1.342502 2.484743 3.778523 18 H 4.599332 3.452690 2.138598 2.763023 4.212066 19 H 4.046594 2.704900 2.137204 3.485236 4.662578 6 7 8 9 10 6 C 0.000000 7 H 2.183322 0.000000 8 H 3.440796 2.492888 0.000000 9 H 2.129413 4.304225 5.010333 0.000000 10 H 1.088252 2.457186 4.304126 2.493049 0.000000 11 O 6.480433 7.481848 5.844556 5.864424 7.492444 12 S 7.874305 8.867717 7.126755 7.152654 8.880726 13 O 9.042814 9.832880 7.880118 8.478098 10.076736 14 C 3.675323 5.304388 4.657407 2.636768 4.572867 15 H 4.040618 5.931927 5.609028 2.434265 4.761130 16 H 4.599126 5.996226 4.913468 3.721451 5.559794 17 C 4.217084 4.572152 2.637021 4.655419 5.302946 18 H 4.914224 5.559897 3.720996 4.913750 5.996815 19 H 4.878573 4.767579 2.441403 5.611078 5.936689 11 12 13 14 15 11 O 0.000000 12 S 1.406691 0.000000 13 O 2.624924 1.404964 0.000000 14 C 3.326526 4.582617 5.900530 0.000000 15 H 3.917199 5.027949 6.410344 1.077752 0.000000 16 H 2.336304 3.549611 4.852965 1.084898 1.810342 17 C 3.357312 4.600445 5.433572 2.942727 4.020265 18 H 2.409736 3.596922 4.484704 2.690831 3.711841 19 H 3.943092 5.037483 5.629678 4.021233 5.098810 16 17 18 19 16 H 0.000000 17 C 2.690868 0.000000 18 H 2.062394 1.084334 0.000000 19 H 3.710390 1.078726 1.805688 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 -3.927615 -0.838614 -0.314557 2 6 0 -2.760587 -1.466164 -0.073163 3 6 0 -1.518398 -0.729945 0.220006 4 6 0 -1.590595 0.755079 0.200677 5 6 0 -2.910141 1.360780 -0.050877 6 6 0 -4.006044 0.617048 -0.296321 7 1 0 -4.843634 -1.385838 -0.528236 8 1 0 -2.686958 -2.553587 -0.081467 9 1 0 -2.953409 2.449432 -0.034168 10 1 0 -4.977908 1.067357 -0.488661 11 8 0 2.461301 0.207790 -0.251958 12 16 0 3.857883 0.266970 -0.094367 13 8 0 4.950867 -0.615131 -0.129129 14 6 0 -0.516867 1.539276 0.398762 15 1 0 -0.561525 2.616030 0.386283 16 1 0 0.481671 1.146616 0.559207 17 6 0 -0.388837 -1.398888 0.500934 18 1 0 0.555365 -0.908862 0.711019 19 1 0 -0.322560 -2.475374 0.521817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8428718 0.3017942 0.2763039 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 307.3439748277 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003151 -0.000129 0.002379 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143122883768E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9996 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 0.000085440 -0.000072375 0.000052122 2 6 -0.000203848 -0.000214915 0.000256390 3 6 -0.001208240 0.000381952 0.000264081 4 6 0.000386967 0.000811098 0.000106020 5 6 -0.000241951 -0.000172942 0.000070375 6 6 0.000088512 0.000194458 -0.000048787 7 1 -0.000016058 -0.000006137 -0.000053916 8 1 -0.000005558 0.000015137 -0.000092910 9 1 -0.000011306 0.000014929 0.000016678 10 1 -0.000012894 0.000011612 0.000055406 11 8 -0.000219361 0.000625356 0.001546530 12 16 0.000326534 -0.000848413 -0.000591712 13 8 0.000013655 0.000438334 0.000001898 14 6 -0.000645693 -0.001695250 -0.000730798 15 1 0.000556008 0.000313931 0.000222822 16 1 -0.000166309 0.000311138 -0.000265856 17 6 0.001245553 -0.000056453 -0.000363278 18 1 -0.000018059 -0.000175395 -0.000461065 19 1 0.000046608 0.000123933 0.000016002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695250 RMS 0.000485686 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 0.001425118 RMS 0.000414908 Search for a saddle point. Step number 59 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 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00008 0.00060 0.00125 0.00435 0.00820 Eigenvalues --- 0.01019 0.01885 0.01911 0.02169 0.02307 Eigenvalues --- 0.02353 0.02751 0.02978 0.03030 0.04072 Eigenvalues --- 0.04190 0.05190 0.07135 0.07434 0.09277 Eigenvalues --- 0.10349 0.10673 0.10942 0.11148 0.11212 Eigenvalues --- 0.12272 0.14195 0.14853 0.14979 0.16653 Eigenvalues --- 0.17166 0.22787 0.26155 0.26274 0.26493 Eigenvalues --- 0.26685 0.27502 0.27631 0.27837 0.28067 Eigenvalues --- 0.37899 0.40196 0.40580 0.43951 0.45932 Eigenvalues --- 0.51251 0.63958 0.66282 0.69680 0.73645 Eigenvalues --- 2.29354 Eigenvectors required to have negative eigenvalues: D35 D36 D38 D37 A19 1 0.88115 -0.25477 -0.23891 -0.21281 -0.16669 D16 D14 D15 D13 D25 1 -0.05654 -0.05413 -0.05151 -0.04910 0.04581 RFO step: Lambda0=5.872537599D-06 Lambda=-1.28612771D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04361588 RMS(Int)= 0.00152318 Iteration 2 RMS(Cart)= 0.00194086 RMS(Int)= 0.00005861 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00005854 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54520 0.00000 0.00000 -0.00008 -0.00006 2.54515 R2 2.75501 0.00019 0.00000 0.00009 0.00015 2.75515 R3 2.05642 0.00001 0.00000 0.00008 0.00008 2.05651 R4 2.78438 0.00019 0.00000 -0.00019 -0.00022 2.78417 R5 2.05970 -0.00003 0.00000 -0.00015 -0.00015 2.05955 R6 2.80984 -0.00029 0.00000 -0.00044 -0.00049 2.80935 R7 2.53696 0.00107 0.00000 0.00151 0.00151 2.53847 R8 2.78461 0.00009 0.00000 0.00055 0.00053 2.78514 R9 2.54033 -0.00071 0.00000 -0.00129 -0.00129 2.53903 R10 2.54544 -0.00009 0.00000 -0.00033 -0.00030 2.54514 R11 2.05912 0.00001 0.00000 0.00014 0.00014 2.05926 R12 2.05650 0.00001 0.00000 0.00007 0.00007 2.05657 R13 2.65826 0.00028 0.00000 -0.00025 -0.00025 2.65801 R14 6.28622 -0.00019 0.00000 0.00873 0.00873 6.29495 R15 2.65500 -0.00022 0.00000 -0.00028 -0.00028 2.65472 R16 2.03666 0.00015 0.00000 0.00042 0.00042 2.03707 R17 2.05016 -0.00025 0.00000 -0.00051 -0.00051 2.04965 R18 2.04909 -0.00010 0.00000 0.00092 0.00092 2.05001 R19 2.03850 -0.00010 0.00000 -0.00012 -0.00012 2.03838 A1 2.10551 0.00002 0.00000 0.00001 -0.00004 2.10547 A2 2.12970 0.00000 0.00000 0.00020 0.00022 2.12993 A3 2.04797 -0.00003 0.00000 -0.00020 -0.00018 2.04779 A4 2.13334 -0.00020 0.00000 -0.00026 -0.00039 2.13295 A5 2.12002 0.00009 0.00000 0.00000 0.00006 2.12008 A6 2.02982 0.00010 0.00000 0.00027 0.00034 2.03015 A7 2.04374 0.00018 0.00000 0.00162 0.00141 2.04516 A8 2.09671 0.00056 0.00000 0.00030 0.00041 2.09712 A9 2.14269 -0.00073 0.00000 -0.00192 -0.00182 2.14087 A10 2.04455 0.00002 0.00000 -0.00057 -0.00078 2.04377 A11 2.14352 -0.00073 0.00000 0.00107 0.00117 2.14468 A12 2.09512 0.00071 0.00000 -0.00049 -0.00039 2.09473 A13 2.13260 -0.00006 0.00000 0.00067 0.00055 2.13315 A14 2.03043 0.00004 0.00000 -0.00035 -0.00030 2.03013 A15 2.12014 0.00003 0.00000 -0.00030 -0.00024 2.11990 A16 2.10576 0.00005 0.00000 0.00014 0.00010 2.10586 A17 2.04766 -0.00003 0.00000 -0.00016 -0.00013 2.04752 A18 2.12977 -0.00002 0.00000 0.00001 0.00004 2.12980 A19 2.58695 0.00079 0.00000 -0.01061 -0.01061 2.57634 A20 2.40859 0.00101 0.00000 0.00489 0.00489 2.41348 A21 2.04067 0.00055 0.00000 -0.01177 -0.01195 2.02872 A22 2.15079 0.00017 0.00000 0.00179 0.00172 2.15250 A23 2.14815 0.00024 0.00000 0.00046 0.00062 2.14877 A24 2.02053 -0.00026 0.00000 0.00184 0.00185 2.02237 A25 0.34831 -0.00106 0.00000 0.02346 0.02355 0.37186 A26 1.98389 -0.00041 0.00000 -0.00224 -0.00232 1.98157 A27 2.15078 -0.00003 0.00000 -0.00108 -0.00108 2.14971 A28 2.15675 0.00009 0.00000 0.00061 0.00061 2.15736 A29 1.97548 -0.00007 0.00000 0.00049 0.00049 1.97596 D1 0.00156 0.00004 0.00000 -0.00344 -0.00343 -0.00186 D2 3.13948 0.00025 0.00000 -0.00142 -0.00140 3.13808 D3 -3.13882 -0.00009 0.00000 -0.00284 -0.00283 3.14154 D4 -0.00090 0.00012 0.00000 -0.00081 -0.00081 -0.00171 D5 0.01157 -0.00010 0.00000 -0.01287 -0.01287 -0.00130 D6 -3.13104 -0.00003 0.00000 -0.01249 -0.01249 3.13965 D7 -3.13117 0.00003 0.00000 -0.01345 -0.01344 3.13857 D8 0.00940 0.00010 0.00000 -0.01306 -0.01306 -0.00367 D9 -0.03076 0.00014 0.00000 0.03147 0.03148 0.00072 D10 3.10049 0.00049 0.00000 0.03199 0.03200 3.13249 D11 3.11433 -0.00006 0.00000 0.02955 0.02956 -3.13930 D12 -0.03761 0.00029 0.00000 0.03007 0.03008 -0.00753 D13 0.04599 -0.00026 0.00000 -0.04277 -0.04277 0.00322 D14 -3.09411 -0.00036 0.00000 -0.04718 -0.04719 -3.14130 D15 -3.08497 -0.00063 0.00000 -0.04332 -0.04331 -3.12828 D16 0.05811 -0.00073 0.00000 -0.04773 -0.04773 0.01038 D17 3.12713 -0.00060 0.00000 -0.00347 -0.00347 3.12366 D18 0.00726 -0.00022 0.00000 -0.00454 -0.00454 0.00273 D19 -0.02541 -0.00023 0.00000 -0.00290 -0.00290 -0.02832 D20 3.13791 0.00016 0.00000 -0.00397 -0.00397 3.13394 D21 -0.03561 0.00023 0.00000 0.02915 0.02914 -0.00647 D22 3.11236 0.00005 0.00000 0.02674 0.02673 3.13908 D23 3.10454 0.00032 0.00000 0.03343 0.03342 3.13796 D24 -0.03068 0.00014 0.00000 0.03102 0.03101 0.00033 D25 0.41397 -0.00132 0.00000 0.02244 0.02238 0.43635 D26 -3.14149 -0.00012 0.00000 0.00011 0.00011 -3.14137 D27 0.03044 -0.00023 0.00000 -0.00041 -0.00035 0.03009 D28 -2.72609 -0.00143 0.00000 0.01790 0.01784 -2.70825 D29 0.00163 -0.00022 0.00000 -0.00443 -0.00443 -0.00279 D30 -3.10962 -0.00034 0.00000 -0.00495 -0.00489 -3.11451 D31 0.00656 -0.00004 0.00000 -0.00097 -0.00098 0.00558 D32 -3.13396 -0.00011 0.00000 -0.00137 -0.00137 -3.13534 D33 3.14146 0.00014 0.00000 0.00157 0.00155 -3.14017 D34 0.00094 0.00007 0.00000 0.00116 0.00116 0.00209 D35 2.71545 -0.00004 0.00000 0.18555 0.18555 2.90100 D36 -2.84566 0.00020 0.00000 -0.12254 -0.12246 -2.96812 D37 0.67875 -0.00100 0.00000 -0.10218 -0.10217 0.57658 D38 -0.86871 0.00007 0.00000 -0.10325 -0.10334 -0.97206 Item Value Threshold Converged? Maximum Force 0.001425 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.232579 0.001800 NO RMS Displacement 0.043957 0.001200 NO Predicted change in Energy=-6.255635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.117480 1.583632 0.807203 2 6 0 -1.852249 1.171332 1.014950 3 6 0 -0.705008 2.093368 0.948967 4 6 0 -0.995943 3.518383 0.641082 5 6 0 -2.408031 3.885486 0.432697 6 6 0 -3.403497 2.981304 0.506593 7 1 0 -3.962832 0.900079 0.856583 8 1 0 -1.623252 0.130649 1.243742 9 1 0 -2.606987 4.933528 0.210219 10 1 0 -4.444641 3.254749 0.346519 11 8 0 3.015159 3.372877 -0.224354 12 16 0 4.385286 3.667515 -0.344130 13 8 0 5.597648 2.974131 -0.495471 14 6 0 -0.037605 4.455969 0.552873 15 1 0 -0.240349 5.491043 0.330291 16 1 0 1.018004 4.237433 0.672663 17 6 0 0.539219 1.639596 1.173574 18 1 0 1.419699 2.271181 1.121719 19 1 0 0.766888 0.610904 1.404816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346834 0.000000 3 C 2.469808 1.473317 0.000000 4 C 2.876070 2.526200 1.486643 0.000000 5 C 2.437644 2.830998 2.525571 1.473832 0.000000 6 C 1.457964 2.437375 2.875059 2.470396 1.346832 7 H 1.088256 2.133827 3.470718 3.962876 3.392600 8 H 2.129423 1.089865 2.186854 3.497637 3.920775 9 H 3.440755 3.920631 3.497111 2.187176 1.089712 10 H 2.183167 3.392334 3.961894 3.471281 2.133785 11 O 6.471072 5.484007 4.105298 4.105983 5.486846 12 S 7.871445 6.854551 5.482804 5.472706 6.841062 13 O 8.920982 7.812325 6.525766 6.712929 8.110670 14 C 4.219080 3.780911 2.486806 1.343599 2.441068 15 H 4.875776 4.661211 3.484661 2.135158 2.699471 16 H 4.915587 4.213845 2.764440 2.138694 3.452415 17 C 3.675433 2.442038 1.343301 2.483971 3.778784 18 H 4.599743 3.453507 2.139122 2.760770 4.210968 19 H 4.048661 2.706649 2.138218 3.484867 4.663477 6 7 8 9 10 6 C 0.000000 7 H 2.183311 0.000000 8 H 3.440769 2.493100 0.000000 9 H 2.129189 4.304046 5.010345 0.000000 10 H 1.088292 2.456985 4.304097 2.492760 0.000000 11 O 6.471998 7.481678 5.846555 5.850898 7.482545 12 S 7.865097 8.876457 7.150755 7.127550 8.866510 13 O 9.056754 9.875855 7.953091 8.464826 10.081432 14 C 3.675052 5.305091 4.658323 2.635754 4.572470 15 H 4.041704 5.933869 5.610761 2.434382 4.762074 16 H 4.599468 5.998373 4.916100 3.720075 5.559904 17 C 4.217825 4.573382 2.637826 4.655819 5.303924 18 H 4.913845 5.560742 3.722408 4.912547 5.996568 19 H 4.880339 4.770160 2.443227 5.612056 5.938851 11 12 13 14 15 11 O 0.000000 12 S 1.406558 0.000000 13 O 2.627119 1.404816 0.000000 14 C 3.331146 4.581292 5.920384 0.000000 15 H 3.923339 5.017629 6.410846 1.077973 0.000000 16 H 2.353875 3.563322 4.892199 1.084628 1.808925 17 C 3.329977 4.605227 5.491302 2.941080 4.019017 18 H 2.360326 3.590706 4.534832 2.687121 3.708049 19 H 3.916301 5.049207 5.703699 4.019644 5.097537 16 17 18 19 16 H 0.000000 17 C 2.688662 0.000000 18 H 2.056491 1.084820 0.000000 19 H 3.708210 1.078663 1.806329 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 -3.937321 -0.824236 -0.313029 2 6 0 -2.779778 -1.460314 -0.049474 3 6 0 -1.528576 -0.732422 0.224993 4 6 0 -1.587947 0.752853 0.201768 5 6 0 -2.895105 1.368045 -0.089879 6 6 0 -3.996409 0.632371 -0.334563 7 1 0 -4.859913 -1.364750 -0.515437 8 1 0 -2.720803 -2.548344 -0.026707 9 1 0 -2.924640 2.457296 -0.101321 10 1 0 -4.958874 1.089919 -0.555222 11 8 0 2.456812 0.162570 -0.186284 12 16 0 3.855504 0.259376 -0.073612 13 8 0 4.979590 -0.569421 -0.225373 14 6 0 -0.516691 1.529440 0.435394 15 1 0 -0.551562 2.606748 0.420576 16 1 0 0.472924 1.130780 0.630713 17 6 0 -0.399390 -1.408728 0.493335 18 1 0 0.551466 -0.923460 0.686263 19 1 0 -0.340572 -2.485433 0.520925 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8523876 0.3009128 0.2758726 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 307.3070120694 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001420 0.000098 0.000658 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.144290888966E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9996 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 -0.000028216 -0.000027410 0.000069834 2 6 -0.000137082 -0.000095558 0.000200040 3 6 -0.000022147 -0.000036950 0.000713952 4 6 -0.000619328 0.000418918 0.000097085 5 6 -0.000093953 0.000003829 0.000004048 6 6 0.000008141 0.000015814 -0.000060810 7 1 0.000018014 0.000000224 -0.000054321 8 1 0.000030393 -0.000016087 -0.000136792 9 1 -0.000003157 -0.000007495 0.000012373 10 1 -0.000003538 0.000014646 0.000077727 11 8 -0.000048861 0.000532259 0.001514800 12 16 0.000356672 -0.000717996 -0.000650696 13 8 -0.000195405 0.000413899 0.000061321 14 6 0.000082286 -0.000957932 -0.000924973 15 1 0.000399350 0.000182539 0.000279591 16 1 -0.000052911 0.000185159 -0.000218432 17 6 0.000281713 0.000148800 -0.000452541 18 1 0.000024816 -0.000213042 -0.000450473 19 1 0.000003212 0.000156383 -0.000081733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514800 RMS 0.000369418 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 0.001388796 RMS 0.000364101 Search for a saddle point. Step number 60 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 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00001 0.00049 0.00125 0.00436 0.00820 Eigenvalues --- 0.01019 0.01880 0.01917 0.02172 0.02307 Eigenvalues --- 0.02354 0.02751 0.02982 0.03032 0.04077 Eigenvalues --- 0.04226 0.05304 0.07145 0.07409 0.09273 Eigenvalues --- 0.10349 0.10672 0.10942 0.11148 0.11212 Eigenvalues --- 0.12291 0.14208 0.14854 0.14987 0.16655 Eigenvalues --- 0.17163 0.22760 0.26159 0.26274 0.26492 Eigenvalues --- 0.26685 0.27502 0.27631 0.27835 0.28067 Eigenvalues --- 0.37902 0.40194 0.40572 0.43955 0.45932 Eigenvalues --- 0.51249 0.63961 0.66285 0.69682 0.73645 Eigenvalues --- 2.30492 Eigenvectors required to have negative eigenvalues: D35 D36 D37 D38 D16 1 0.73878 -0.37582 -0.34925 -0.34085 -0.10029 D14 D15 D13 A19 D23 1 -0.09426 -0.08756 -0.08153 -0.07753 0.07032 RFO step: Lambda0=3.320175883D-04 Lambda=-1.25089779D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07353069 RMS(Int)= 0.07551078 Iteration 2 RMS(Cart)= 0.03328112 RMS(Int)= 0.05190947 Iteration 3 RMS(Cart)= 0.03155849 RMS(Int)= 0.03058532 Iteration 4 RMS(Cart)= 0.03249492 RMS(Int)= 0.00930426 Iteration 5 RMS(Cart)= 0.01393008 RMS(Int)= 0.00049577 Iteration 6 RMS(Cart)= 0.00060248 RMS(Int)= 0.00006555 Iteration 7 RMS(Cart)= 0.00000099 RMS(Int)= 0.00006555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54515 0.00006 0.00000 -0.00006 -0.00003 2.54512 R2 2.75515 0.00013 0.00000 -0.00003 0.00004 2.75519 R3 2.05651 -0.00002 0.00000 0.00008 0.00008 2.05659 R4 2.78417 0.00012 0.00000 -0.00017 -0.00020 2.78397 R5 2.05955 -0.00001 0.00000 -0.00010 -0.00010 2.05945 R6 2.80935 -0.00006 0.00000 -0.00003 -0.00009 2.80926 R7 2.53847 0.00009 0.00000 0.00009 0.00009 2.53857 R8 2.78514 0.00004 0.00000 -0.00017 -0.00020 2.78494 R9 2.53903 0.00013 0.00000 -0.00014 -0.00014 2.53890 R10 2.54514 0.00005 0.00000 0.00001 0.00005 2.54519 R11 2.05926 -0.00001 0.00000 0.00009 0.00009 2.05934 R12 2.05657 0.00000 0.00000 -0.00006 -0.00006 2.05652 R13 2.65801 0.00014 0.00000 0.00105 0.00105 2.65906 R14 6.29495 -0.00019 0.00000 -0.02164 -0.02164 6.27332 R15 2.65472 -0.00038 0.00000 0.00105 0.00105 2.65577 R16 2.03707 0.00004 0.00000 0.00004 0.00004 2.03711 R17 2.04965 -0.00011 0.00000 0.00134 0.00134 2.05098 R18 2.05001 -0.00008 0.00000 -0.00209 -0.00209 2.04792 R19 2.03838 -0.00017 0.00000 -0.00018 -0.00018 2.03820 A1 2.10547 0.00003 0.00000 0.00011 0.00005 2.10552 A2 2.12993 -0.00002 0.00000 -0.00005 -0.00002 2.12990 A3 2.04779 -0.00002 0.00000 -0.00006 -0.00003 2.04776 A4 2.13295 -0.00010 0.00000 -0.00042 -0.00057 2.13238 A5 2.12008 0.00007 0.00000 0.00014 0.00021 2.12029 A6 2.03015 0.00003 0.00000 0.00027 0.00034 2.03050 A7 2.04516 0.00003 0.00000 0.00052 0.00026 2.04542 A8 2.09712 0.00036 0.00000 0.00056 0.00069 2.09780 A9 2.14087 -0.00039 0.00000 -0.00109 -0.00097 2.13990 A10 2.04377 0.00011 0.00000 -0.00039 -0.00065 2.04312 A11 2.14468 -0.00074 0.00000 -0.00102 -0.00090 2.14378 A12 2.09473 0.00063 0.00000 0.00143 0.00154 2.09627 A13 2.13315 -0.00012 0.00000 0.00000 -0.00014 2.13300 A14 2.03013 0.00006 0.00000 -0.00010 -0.00003 2.03010 A15 2.11990 0.00005 0.00000 0.00009 0.00016 2.12006 A16 2.10586 0.00004 0.00000 0.00006 0.00000 2.10586 A17 2.04752 -0.00002 0.00000 -0.00002 0.00001 2.04753 A18 2.12980 -0.00002 0.00000 -0.00004 -0.00001 2.12979 A19 2.57634 0.00062 0.00000 0.13566 0.13566 2.71200 A20 2.41348 0.00070 0.00000 -0.00900 -0.00900 2.40449 A21 2.02872 0.00066 0.00000 0.00977 0.00965 2.03837 A22 2.15250 0.00000 0.00000 -0.00334 -0.00336 2.14914 A23 2.14877 0.00031 0.00000 -0.00224 -0.00210 2.14667 A24 2.02237 -0.00018 0.00000 -0.00230 -0.00221 2.02016 A25 0.37186 -0.00107 0.00000 -0.01470 -0.01462 0.35724 A26 1.98157 -0.00030 0.00000 0.00553 0.00541 1.98698 A27 2.14971 0.00008 0.00000 -0.00093 -0.00093 2.14878 A28 2.15736 -0.00001 0.00000 0.00030 0.00029 2.15765 A29 1.97596 -0.00008 0.00000 0.00067 0.00067 1.97663 D1 -0.00186 0.00007 0.00000 0.00304 0.00304 0.00117 D2 3.13808 0.00029 0.00000 -0.00235 -0.00236 3.13572 D3 3.14154 -0.00008 0.00000 0.00413 0.00413 -3.13752 D4 -0.00171 0.00013 0.00000 -0.00127 -0.00127 -0.00298 D5 -0.00130 -0.00009 0.00000 0.01417 0.01417 0.01287 D6 3.13965 -0.00003 0.00000 0.01362 0.01362 -3.12991 D7 3.13857 0.00005 0.00000 0.01314 0.01313 -3.13148 D8 -0.00367 0.00011 0.00000 0.01259 0.01259 0.00892 D9 0.00072 0.00009 0.00000 -0.03435 -0.03435 -0.03363 D10 3.13249 0.00050 0.00000 -0.03637 -0.03637 3.09612 D11 -3.13930 -0.00011 0.00000 -0.02922 -0.02922 3.11467 D12 -0.00753 0.00030 0.00000 -0.03124 -0.03124 -0.03877 D13 0.00322 -0.00023 0.00000 0.04779 0.04779 0.05101 D14 -3.14130 -0.00030 0.00000 0.05746 0.05746 -3.08384 D15 -3.12828 -0.00065 0.00000 0.04985 0.04985 -3.07843 D16 0.01038 -0.00073 0.00000 0.05953 0.05952 0.06990 D17 3.12366 -0.00063 0.00000 0.01083 0.01083 3.13449 D18 0.00273 -0.00018 0.00000 0.00832 0.00832 0.01105 D19 -0.02832 -0.00020 0.00000 0.00870 0.00870 -0.01962 D20 3.13394 0.00026 0.00000 0.00620 0.00620 3.14013 D21 -0.00647 0.00022 0.00000 -0.03349 -0.03348 -0.03996 D22 3.13908 0.00005 0.00000 -0.03031 -0.03030 3.10878 D23 3.13796 0.00030 0.00000 -0.04287 -0.04287 3.09509 D24 0.00033 0.00012 0.00000 -0.03968 -0.03969 -0.03936 D25 0.43635 -0.00131 0.00000 -0.01886 -0.01892 0.41743 D26 -3.14137 -0.00010 0.00000 -0.00850 -0.00850 3.13331 D27 0.03009 -0.00025 0.00000 -0.00640 -0.00635 0.02374 D28 -2.70825 -0.00139 0.00000 -0.00892 -0.00897 -2.71722 D29 -0.00279 -0.00018 0.00000 0.00145 0.00145 -0.00134 D30 -3.11451 -0.00033 0.00000 0.00354 0.00360 -3.11091 D31 0.00558 -0.00006 0.00000 0.00219 0.00220 0.00778 D32 -3.13534 -0.00012 0.00000 0.00277 0.00277 -3.13257 D33 -3.14017 0.00012 0.00000 -0.00116 -0.00115 -3.14133 D34 0.00209 0.00006 0.00000 -0.00058 -0.00058 0.00151 D35 2.90100 -0.00004 0.00000 -0.87916 -0.87916 2.02184 D36 -2.96812 0.00019 0.00000 0.30271 0.30278 -2.66534 D37 0.57658 -0.00095 0.00000 0.29369 0.29371 0.87030 D38 -0.97206 0.00001 0.00000 0.28020 0.28011 -0.69195 Item Value Threshold Converged? Maximum Force 0.001389 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.877347 0.001800 NO RMS Displacement 0.136767 0.001200 NO Predicted change in Energy= 2.704837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.084576 1.565635 0.805730 2 6 0 -1.807221 1.169424 0.964805 3 6 0 -0.680041 2.116719 0.915326 4 6 0 -1.001412 3.541093 0.636318 5 6 0 -2.426027 3.892576 0.499188 6 6 0 -3.403703 2.969185 0.573523 7 1 0 -3.915821 0.864371 0.846416 8 1 0 -1.553470 0.124896 1.144428 9 1 0 -2.649483 4.945081 0.326357 10 1 0 -4.454298 3.230878 0.463609 11 8 0 2.969839 3.465628 -0.397810 12 16 0 4.373274 3.534026 -0.473084 13 8 0 5.476804 2.784337 -0.031199 14 6 0 -0.057703 4.487875 0.501851 15 1 0 -0.284755 5.520622 0.292206 16 1 0 1.004919 4.276514 0.565967 17 6 0 0.574108 1.686416 1.131064 18 1 0 1.437941 2.340056 1.099746 19 1 0 0.825656 0.657827 1.336097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346820 0.000000 3 C 2.469311 1.473211 0.000000 4 C 2.875884 2.526271 1.486595 0.000000 5 C 2.437685 2.831126 2.524937 1.473727 0.000000 6 C 1.457984 2.437416 2.874346 2.470227 1.346858 7 H 1.088299 2.133838 3.470360 3.962671 3.392651 8 H 2.129491 1.089813 2.186944 3.497620 3.920855 9 H 3.440896 3.920792 3.496459 2.187098 1.089757 10 H 2.183168 3.392316 3.961114 3.471093 2.133775 11 O 6.458670 5.472620 4.106763 4.104382 5.486552 12 S 7.818533 6.771808 5.428851 5.487993 6.877817 13 O 8.688090 7.527084 6.264851 6.556336 7.997765 14 C 4.218269 3.779849 2.486091 1.343527 2.441996 15 H 4.872846 4.658671 3.482970 2.133201 2.697854 16 H 4.912263 4.209657 2.761495 2.138027 3.453007 17 C 3.675105 2.442469 1.343351 2.483317 3.777197 18 H 4.597753 3.452487 2.137694 2.758205 4.207283 19 H 4.049113 2.707699 2.138349 3.484407 4.662345 6 7 8 9 10 6 C 0.000000 7 H 2.183341 0.000000 8 H 3.440825 2.493258 0.000000 9 H 2.129343 4.304215 5.010456 0.000000 10 H 1.088262 2.457001 4.304120 2.492928 0.000000 11 O 6.466218 7.465048 5.830893 5.855764 7.477631 12 S 7.867388 8.807794 7.026009 7.207586 8.882304 13 O 8.902991 9.626935 7.607856 8.416247 9.953443 14 C 3.675224 5.304110 4.656803 2.637643 4.572915 15 H 4.039406 5.930637 5.608010 2.433999 4.759978 16 H 4.598382 5.994586 4.910795 3.722775 5.559396 17 C 4.216554 4.573428 2.639150 4.653815 5.302427 18 H 4.910624 5.559189 3.722562 4.908291 5.993056 19 H 4.879690 4.771169 2.445607 5.610412 5.937992 11 12 13 14 15 11 O 0.000000 12 S 1.407116 0.000000 13 O 2.623631 1.405374 0.000000 14 C 3.319697 4.636150 5.815235 0.000000 15 H 3.910435 5.121471 6.386502 1.077993 0.000000 16 H 2.333947 3.602323 4.751942 1.085334 1.812735 17 C 3.352995 4.518917 5.156812 2.939943 4.017768 18 H 2.419979 3.537731 4.217682 2.684689 3.706184 19 H 3.935441 4.912356 5.293837 4.018153 5.096027 16 17 18 19 16 H 0.000000 17 C 2.685803 0.000000 18 H 2.054823 1.083712 0.000000 19 H 3.704069 1.078569 1.805727 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 -3.878844 -0.894031 -0.309291 2 6 0 -2.688619 -1.486604 -0.094484 3 6 0 -1.470239 -0.714184 0.204298 4 6 0 -1.591469 0.767394 0.218239 5 6 0 -2.934551 1.332329 -0.002788 6 6 0 -4.006912 0.557285 -0.254530 7 1 0 -4.778243 -1.467125 -0.526175 8 1 0 -2.578312 -2.570341 -0.126735 9 1 0 -3.015185 2.418200 0.041399 10 1 0 -4.995836 0.978149 -0.425462 11 8 0 2.455978 0.364528 -0.331144 12 16 0 3.854545 0.253461 -0.223212 13 8 0 4.794487 -0.716607 0.164801 14 6 0 -0.541254 1.582342 0.413111 15 1 0 -0.622225 2.657283 0.416814 16 1 0 0.471596 1.218136 0.552536 17 6 0 -0.314751 -1.348431 0.463469 18 1 0 0.610177 -0.827885 0.682497 19 1 0 -0.208569 -2.421751 0.459130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7674226 0.3080826 0.2812723 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 307.9507610599 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005201 -0.000260 -0.003159 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142634932698E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9996 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 -0.000071803 -0.000033081 0.000100170 2 6 -0.000145254 -0.000121195 0.000280743 3 6 0.000081443 -0.000102897 0.000768997 4 6 -0.000728929 0.000064386 -0.000129508 5 6 -0.000092734 0.000083148 0.000014882 6 6 -0.000010926 0.000043982 -0.000114644 7 1 0.000027471 0.000012957 -0.000071696 8 1 0.000044186 -0.000011006 -0.000184453 9 1 -0.000009752 -0.000014339 0.000043069 10 1 0.000003621 0.000011537 0.000090100 11 8 0.000142060 0.000592792 0.001378884 12 16 0.000153702 -0.000826714 -0.000213782 13 8 -0.000077001 0.000456296 -0.000248667 14 6 -0.000230080 -0.001127941 -0.000846271 15 1 0.000827921 0.000356573 0.000388273 16 1 -0.000188777 0.000608321 -0.000395081 17 6 0.000126291 0.000002692 -0.000423040 18 1 0.000175576 -0.000140676 -0.000500172 19 1 -0.000027015 0.000145167 0.000062198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001378884 RMS 0.000392132 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 0.001306550 RMS 0.000374032 Search for a saddle point. Step number 61 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 58 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00010 0.00049 0.00111 0.00437 0.00820 Eigenvalues --- 0.01019 0.01853 0.01912 0.02163 0.02306 Eigenvalues --- 0.02353 0.02740 0.02977 0.03029 0.04027 Eigenvalues --- 0.04185 0.05232 0.07039 0.07323 0.09243 Eigenvalues --- 0.10345 0.10667 0.10942 0.11148 0.11209 Eigenvalues --- 0.11950 0.14146 0.14852 0.14976 0.16649 Eigenvalues --- 0.17169 0.22611 0.26157 0.26274 0.26488 Eigenvalues --- 0.26677 0.27490 0.27629 0.27826 0.28066 Eigenvalues --- 0.37888 0.40177 0.40551 0.43926 0.45928 Eigenvalues --- 0.51241 0.63957 0.66283 0.69677 0.73644 Eigenvalues --- 2.29906 Eigenvectors required to have negative eigenvalues: D35 D36 D37 D38 A19 1 0.86418 -0.27451 -0.26218 -0.25787 -0.13636 D16 D14 D15 D13 D23 1 -0.05865 -0.05620 -0.05173 -0.04929 0.04089 RFO step: Lambda0=4.659678278D-05 Lambda=-2.26277347D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05874165 RMS(Int)= 0.04153380 Iteration 2 RMS(Cart)= 0.03312161 RMS(Int)= 0.02017690 Iteration 3 RMS(Cart)= 0.03102873 RMS(Int)= 0.00234406 Iteration 4 RMS(Cart)= 0.00283753 RMS(Int)= 0.00020232 Iteration 5 RMS(Cart)= 0.00001999 RMS(Int)= 0.00020195 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54512 0.00010 0.00000 -0.00013 -0.00006 2.54506 R2 2.75519 0.00012 0.00000 0.00015 0.00030 2.75549 R3 2.05659 -0.00003 0.00000 -0.00013 -0.00013 2.05645 R4 2.78397 0.00017 0.00000 0.00086 0.00079 2.78476 R5 2.05945 -0.00001 0.00000 -0.00034 -0.00034 2.05910 R6 2.80926 0.00016 0.00000 0.00072 0.00057 2.80983 R7 2.53857 0.00012 0.00000 -0.00154 -0.00154 2.53703 R8 2.78494 0.00008 0.00000 0.00028 0.00021 2.78516 R9 2.53890 0.00048 0.00000 0.00011 0.00011 2.53901 R10 2.54519 0.00002 0.00000 -0.00010 -0.00003 2.54517 R11 2.05934 -0.00002 0.00000 -0.00025 -0.00025 2.05909 R12 2.05652 -0.00001 0.00000 -0.00021 -0.00021 2.05630 R13 2.65906 0.00008 0.00000 -0.00042 -0.00042 2.65864 R14 6.27332 -0.00012 0.00000 0.02048 0.02048 6.29380 R15 2.65577 -0.00038 0.00000 -0.00025 -0.00025 2.65552 R16 2.03711 0.00009 0.00000 0.00051 0.00051 2.03762 R17 2.05098 -0.00033 0.00000 0.00010 0.00010 2.05108 R18 2.04792 0.00007 0.00000 -0.00040 -0.00040 2.04752 R19 2.03820 -0.00013 0.00000 -0.00008 -0.00008 2.03812 A1 2.10552 0.00004 0.00000 0.00034 0.00020 2.10572 A2 2.12990 -0.00002 0.00000 -0.00006 0.00001 2.12992 A3 2.04776 -0.00003 0.00000 -0.00028 -0.00020 2.04755 A4 2.13238 -0.00004 0.00000 -0.00038 -0.00074 2.13164 A5 2.12029 0.00006 0.00000 0.00066 0.00084 2.12113 A6 2.03050 -0.00001 0.00000 -0.00029 -0.00011 2.03039 A7 2.04542 -0.00006 0.00000 -0.00176 -0.00236 2.04305 A8 2.09780 0.00020 0.00000 0.00061 0.00090 2.09871 A9 2.13990 -0.00013 0.00000 0.00110 0.00139 2.14130 A10 2.04312 0.00010 0.00000 -0.00025 -0.00085 2.04227 A11 2.14378 -0.00042 0.00000 0.00034 0.00064 2.14442 A12 2.09627 0.00032 0.00000 -0.00009 0.00021 2.09648 A13 2.13300 -0.00007 0.00000 -0.00074 -0.00109 2.13192 A14 2.03010 0.00004 0.00000 0.00011 0.00028 2.03038 A15 2.12006 0.00002 0.00000 0.00061 0.00079 2.12085 A16 2.10586 0.00003 0.00000 -0.00025 -0.00038 2.10548 A17 2.04753 -0.00002 0.00000 -0.00001 0.00006 2.04759 A18 2.12979 -0.00002 0.00000 0.00026 0.00033 2.13011 A19 2.71200 0.00102 0.00000 0.12714 0.12714 2.83915 A20 2.40449 0.00095 0.00000 -0.00177 -0.00177 2.40272 A21 2.03837 0.00078 0.00000 0.02221 0.02185 2.06022 A22 2.14914 0.00022 0.00000 0.00448 0.00401 2.15315 A23 2.14667 0.00046 0.00000 0.00630 0.00620 2.15286 A24 2.02016 -0.00050 0.00000 -0.00361 -0.00465 2.01551 A25 0.35724 -0.00103 0.00000 -0.05305 -0.05279 0.30444 A26 1.98698 -0.00067 0.00000 -0.01063 -0.01007 1.97691 A27 2.14878 0.00014 0.00000 0.00098 0.00098 2.14975 A28 2.15765 -0.00006 0.00000 -0.00074 -0.00075 2.15690 A29 1.97663 -0.00009 0.00000 -0.00014 -0.00015 1.97649 D1 0.00117 0.00005 0.00000 0.00392 0.00394 0.00511 D2 3.13572 0.00028 0.00000 0.00255 0.00257 3.13829 D3 -3.13752 -0.00009 0.00000 0.00259 0.00259 -3.13493 D4 -0.00298 0.00014 0.00000 0.00122 0.00123 -0.00175 D5 0.01287 -0.00009 0.00000 0.02307 0.02307 0.03594 D6 -3.12991 -0.00001 0.00000 0.02361 0.02360 -3.10631 D7 -3.13148 0.00005 0.00000 0.02434 0.02435 -3.10713 D8 0.00892 0.00013 0.00000 0.02488 0.02488 0.03381 D9 -0.03363 0.00010 0.00000 -0.05223 -0.05220 -0.08583 D10 3.09612 0.00044 0.00000 -0.05739 -0.05737 3.03875 D11 3.11467 -0.00012 0.00000 -0.05092 -0.05090 3.06377 D12 -0.03877 0.00022 0.00000 -0.05609 -0.05607 -0.09484 D13 0.05101 -0.00019 0.00000 0.07265 0.07263 0.12364 D14 -3.08384 -0.00038 0.00000 0.07285 0.07284 -3.01100 D15 -3.07843 -0.00055 0.00000 0.07795 0.07795 -3.00049 D16 0.06990 -0.00073 0.00000 0.07815 0.07815 0.14806 D17 3.13449 -0.00064 0.00000 0.00726 0.00727 -3.14143 D18 0.01105 -0.00026 0.00000 0.00038 0.00039 0.01144 D19 -0.01962 -0.00027 0.00000 0.00179 0.00178 -0.01784 D20 3.14013 0.00011 0.00000 -0.00509 -0.00511 3.13502 D21 -0.03996 0.00017 0.00000 -0.05009 -0.05009 -0.09005 D22 3.10878 -0.00001 0.00000 -0.04774 -0.04774 3.06104 D23 3.09509 0.00034 0.00000 -0.05029 -0.05029 3.04480 D24 -0.03936 0.00017 0.00000 -0.04794 -0.04794 -0.08730 D25 0.41743 -0.00112 0.00000 -0.05107 -0.05122 0.36621 D26 3.13331 0.00011 0.00000 0.01015 0.01023 -3.13964 D27 0.02374 -0.00012 0.00000 0.00448 0.00454 0.02828 D28 -2.71722 -0.00131 0.00000 -0.05086 -0.05100 -2.76822 D29 -0.00134 -0.00008 0.00000 0.01036 0.01045 0.00911 D30 -3.11091 -0.00031 0.00000 0.00470 0.00476 -3.10615 D31 0.00778 -0.00003 0.00000 0.00176 0.00175 0.00953 D32 -3.13257 -0.00011 0.00000 0.00119 0.00119 -3.13138 D33 -3.14133 0.00015 0.00000 -0.00072 -0.00073 3.14113 D34 0.00151 0.00007 0.00000 -0.00128 -0.00128 0.00023 D35 2.02184 -0.00005 0.00000 -0.57696 -0.57696 1.44488 D36 -2.66534 0.00028 0.00000 0.04378 0.04373 -2.62160 D37 0.87030 -0.00100 0.00000 -0.01430 -0.01443 0.85586 D38 -0.69195 0.00012 0.00000 0.03369 0.03387 -0.65808 Item Value Threshold Converged? Maximum Force 0.001307 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.334408 0.001800 NO RMS Displacement 0.079261 0.001200 NO Predicted change in Energy=-9.340059D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.088126 1.566378 0.788717 2 6 0 -1.809959 1.163231 0.921395 3 6 0 -0.683157 2.112824 0.908028 4 6 0 -1.002743 3.537761 0.628239 5 6 0 -2.428956 3.900806 0.548733 6 6 0 -3.408183 2.978690 0.618064 7 1 0 -3.919466 0.864345 0.804914 8 1 0 -1.554689 0.112093 1.052706 9 1 0 -2.651754 4.959726 0.420958 10 1 0 -4.460372 3.247592 0.549819 11 8 0 2.993764 3.467452 -0.433879 12 16 0 4.389716 3.393205 -0.592468 13 8 0 5.496445 2.940576 0.145762 14 6 0 -0.057299 4.474352 0.443410 15 1 0 -0.279845 5.509964 0.241845 16 1 0 1.006499 4.259492 0.458654 17 6 0 0.564250 1.685668 1.160848 18 1 0 1.426455 2.341846 1.163524 19 1 0 0.811451 0.657158 1.371265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346789 0.000000 3 C 2.469152 1.473631 0.000000 4 C 2.874183 2.525061 1.486897 0.000000 5 C 2.437550 2.831315 2.524636 1.473841 0.000000 6 C 1.458144 2.437667 2.873947 2.469576 1.346844 7 H 1.088227 2.133757 3.470306 3.960510 3.392247 8 H 2.129804 1.089631 2.187104 3.495714 3.920800 9 H 3.440999 3.920768 3.495349 2.187279 1.089623 10 H 2.183257 3.392243 3.960223 3.470670 2.133856 11 O 6.488313 5.497450 4.141917 4.135832 5.528039 12 S 7.820683 6.760217 5.442876 5.530789 6.932119 13 O 8.717607 7.559372 6.281218 6.544376 7.993523 14 C 4.214434 3.776745 2.486842 1.343587 2.442295 15 H 4.872102 4.658017 3.485258 2.135759 2.702267 16 H 4.912002 4.211104 2.768584 2.141660 3.455303 17 C 3.673222 2.442774 1.342536 2.483825 3.773698 18 H 4.596006 3.452845 2.137333 2.760026 4.203869 19 H 4.046325 2.707450 2.137149 3.484431 4.658116 6 7 8 9 10 6 C 0.000000 7 H 2.183295 0.000000 8 H 3.441181 2.493883 0.000000 9 H 2.129680 4.304261 5.010209 0.000000 10 H 1.088149 2.457136 4.304328 2.493814 0.000000 11 O 6.506182 7.490228 5.844381 5.901653 7.521978 12 S 7.902179 8.797176 6.986289 7.284457 8.924689 13 O 8.917226 9.664605 7.651233 8.399158 9.969741 14 C 3.673681 5.298978 4.652173 2.639562 4.572014 15 H 4.041706 5.928378 5.605331 2.441474 4.763400 16 H 4.599487 5.992667 4.910550 3.724858 5.560480 17 C 4.212688 4.572195 2.641540 4.648610 5.297149 18 H 4.906813 5.557920 3.724419 4.902702 5.987632 19 H 4.874642 4.769198 2.448917 5.604370 5.931040 11 12 13 14 15 11 O 0.000000 12 S 1.406891 0.000000 13 O 2.622402 1.405243 0.000000 14 C 3.330536 4.692319 5.769327 0.000000 15 H 3.917267 5.194377 6.322699 1.078262 0.000000 16 H 2.318009 3.647117 4.690102 1.085387 1.807033 17 C 3.408878 4.541364 5.189581 2.945810 4.022724 18 H 2.505023 3.601358 4.237822 2.695862 3.714556 19 H 3.989836 4.913876 5.353973 4.023259 5.100612 16 17 18 19 16 H 0.000000 17 C 2.704299 0.000000 18 H 2.085802 1.083501 0.000000 19 H 3.721252 1.078525 1.805426 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 -3.880510 -0.890438 -0.331592 2 6 0 -2.684968 -1.481335 -0.143545 3 6 0 -1.475616 -0.712038 0.198854 4 6 0 -1.600024 0.769486 0.220642 5 6 0 -2.953198 1.330112 0.056863 6 6 0 -4.022778 0.555427 -0.207433 7 1 0 -4.773837 -1.460770 -0.578427 8 1 0 -2.562934 -2.560674 -0.229754 9 1 0 -3.043002 2.411836 0.152186 10 1 0 -5.019559 0.972126 -0.337271 11 8 0 2.479953 0.391213 -0.341325 12 16 0 3.868580 0.165273 -0.344092 13 8 0 4.801121 -0.580805 0.396477 14 6 0 -0.545145 1.587608 0.372743 15 1 0 -0.626262 2.662651 0.391462 16 1 0 0.476503 1.233028 0.465335 17 6 0 -0.330535 -1.347887 0.493623 18 1 0 0.585584 -0.830133 0.751754 19 1 0 -0.225731 -2.421294 0.488054 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7584371 0.3053687 0.2803046 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 307.6189347956 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.006067 0.000221 -0.000153 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.144020642331E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9996 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 -0.000028818 -0.000063521 0.000003170 2 6 -0.000016384 -0.000088719 0.000117051 3 6 -0.000909500 0.000311280 0.000280579 4 6 -0.000076602 0.000565915 0.000098995 5 6 -0.000019941 -0.000021986 0.000037071 6 6 -0.000003163 0.000070911 -0.000009796 7 1 -0.000012877 -0.000009685 -0.000012196 8 1 0.000005609 -0.000015554 -0.000040316 9 1 -0.000011261 0.000023700 -0.000010486 10 1 -0.000018019 0.000011201 0.000029942 11 8 -0.000219794 0.000434599 0.001114007 12 16 0.000092368 -0.000395816 0.000084368 13 8 0.000125748 0.000140351 -0.000330675 14 6 -0.000273904 -0.000976703 -0.000644772 15 1 0.000284093 0.000152154 0.000164059 16 1 -0.000051017 -0.000086502 -0.000214652 17 6 0.001048770 -0.000048869 -0.000239584 18 1 0.000061802 -0.000108737 -0.000418018 19 1 0.000022892 0.000105981 -0.000008748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114007 RMS 0.000328906 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 0.001159551 RMS 0.000367765 Search for a saddle point. Step number 62 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 58 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00003 0.00043 0.00110 0.00432 0.00820 Eigenvalues --- 0.01018 0.01831 0.01898 0.02145 0.02306 Eigenvalues --- 0.02348 0.02725 0.02965 0.03023 0.03980 Eigenvalues --- 0.04144 0.04976 0.06976 0.07283 0.09235 Eigenvalues --- 0.10344 0.10664 0.10942 0.11147 0.11206 Eigenvalues --- 0.11788 0.14101 0.14849 0.14947 0.16618 Eigenvalues --- 0.17160 0.22595 0.26145 0.26270 0.26488 Eigenvalues --- 0.26675 0.27484 0.27629 0.27824 0.28066 Eigenvalues --- 0.37873 0.40171 0.40549 0.43893 0.45925 Eigenvalues --- 0.51239 0.63939 0.66273 0.69666 0.73642 Eigenvalues --- 2.26948 Eigenvectors required to have negative eigenvalues: D35 D36 D38 D37 A19 1 0.86979 -0.26954 -0.25525 -0.23332 -0.16236 D16 D15 D14 D13 R14 1 -0.05433 -0.05050 -0.04874 -0.04491 0.03896 RFO step: Lambda0=6.837400071D-05 Lambda=-1.29051523D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05082488 RMS(Int)= 0.05935965 Iteration 2 RMS(Cart)= 0.02808399 RMS(Int)= 0.03060143 Iteration 3 RMS(Cart)= 0.03408470 RMS(Int)= 0.00966855 Iteration 4 RMS(Cart)= 0.01436493 RMS(Int)= 0.00052628 Iteration 5 RMS(Cart)= 0.00065275 RMS(Int)= 0.00003142 Iteration 6 RMS(Cart)= 0.00000115 RMS(Int)= 0.00003141 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54506 0.00012 0.00000 -0.00013 -0.00011 2.54495 R2 2.75549 0.00020 0.00000 -0.00030 -0.00027 2.75523 R3 2.05645 0.00002 0.00000 -0.00003 -0.00003 2.05643 R4 2.78476 0.00007 0.00000 0.00016 0.00014 2.78490 R5 2.05910 0.00001 0.00000 -0.00003 -0.00003 2.05908 R6 2.80983 -0.00031 0.00000 0.00023 0.00020 2.81003 R7 2.53703 0.00094 0.00000 -0.00024 -0.00024 2.53679 R8 2.78516 -0.00002 0.00000 0.00022 0.00021 2.78536 R9 2.53901 -0.00056 0.00000 -0.00006 -0.00006 2.53896 R10 2.54517 0.00006 0.00000 -0.00013 -0.00012 2.54505 R11 2.05909 0.00003 0.00000 -0.00012 -0.00012 2.05897 R12 2.05630 0.00002 0.00000 0.00004 0.00004 2.05634 R13 2.65864 0.00026 0.00000 -0.00033 -0.00033 2.65831 R14 6.29380 -0.00028 0.00000 0.02359 0.02359 6.31739 R15 2.65552 -0.00012 0.00000 -0.00020 -0.00020 2.65532 R16 2.03762 0.00006 0.00000 0.00001 0.00001 2.03763 R17 2.05108 -0.00004 0.00000 -0.00052 -0.00052 2.05057 R18 2.04752 -0.00002 0.00000 0.00091 0.00091 2.04843 R19 2.03812 -0.00010 0.00000 0.00014 0.00014 2.03825 A1 2.10572 0.00002 0.00000 0.00026 0.00023 2.10595 A2 2.12992 -0.00001 0.00000 -0.00013 -0.00011 2.12980 A3 2.04755 -0.00001 0.00000 -0.00013 -0.00012 2.04743 A4 2.13164 -0.00013 0.00000 0.00052 0.00045 2.13209 A5 2.12113 0.00006 0.00000 -0.00028 -0.00025 2.12088 A6 2.03039 0.00006 0.00000 -0.00022 -0.00019 2.03020 A7 2.04305 0.00006 0.00000 0.00078 0.00066 2.04371 A8 2.09871 0.00051 0.00000 -0.00026 -0.00020 2.09850 A9 2.14130 -0.00057 0.00000 -0.00048 -0.00042 2.14088 A10 2.04227 0.00021 0.00000 0.00116 0.00104 2.04331 A11 2.14442 -0.00106 0.00000 -0.00056 -0.00050 2.14392 A12 2.09648 0.00085 0.00000 -0.00057 -0.00052 2.09596 A13 2.13192 -0.00015 0.00000 0.00030 0.00023 2.13214 A14 2.03038 0.00008 0.00000 -0.00014 -0.00011 2.03027 A15 2.12085 0.00007 0.00000 -0.00013 -0.00010 2.12075 A16 2.10548 0.00001 0.00000 0.00032 0.00029 2.10577 A17 2.04759 0.00000 0.00000 -0.00017 -0.00015 2.04744 A18 2.13011 -0.00001 0.00000 -0.00015 -0.00014 2.12997 A19 2.83915 0.00097 0.00000 -0.08311 -0.08311 2.75604 A20 2.40272 0.00096 0.00000 0.00256 0.00256 2.40528 A21 2.06022 0.00020 0.00000 -0.00484 -0.00493 2.05529 A22 2.15315 0.00019 0.00000 -0.00029 -0.00032 2.15283 A23 2.15286 -0.00008 0.00000 0.00332 0.00339 2.15625 A24 2.01551 -0.00008 0.00000 0.00063 0.00064 2.01616 A25 0.30444 -0.00087 0.00000 0.01782 0.01785 0.32229 A26 1.97691 -0.00010 0.00000 -0.00294 -0.00299 1.97392 A27 2.14975 0.00000 0.00000 0.00062 0.00062 2.15037 A28 2.15690 0.00005 0.00000 -0.00053 -0.00053 2.15636 A29 1.97649 -0.00005 0.00000 -0.00010 -0.00010 1.97639 D1 0.00511 0.00005 0.00000 -0.00218 -0.00218 0.00293 D2 3.13829 0.00020 0.00000 0.00117 0.00117 3.13946 D3 -3.13493 -0.00006 0.00000 -0.00291 -0.00291 -3.13784 D4 -0.00175 0.00010 0.00000 0.00044 0.00044 -0.00131 D5 0.03594 -0.00010 0.00000 -0.00919 -0.00919 0.02675 D6 -3.10631 -0.00004 0.00000 -0.00889 -0.00889 -3.11520 D7 -3.10713 0.00001 0.00000 -0.00849 -0.00849 -3.11562 D8 0.03381 0.00006 0.00000 -0.00819 -0.00819 0.02561 D9 -0.08583 0.00012 0.00000 0.02346 0.02346 -0.06237 D10 3.03875 0.00042 0.00000 0.02606 0.02606 3.06480 D11 3.06377 -0.00003 0.00000 0.02028 0.02028 3.08404 D12 -0.09484 0.00027 0.00000 0.02287 0.02287 -0.07197 D13 0.12364 -0.00022 0.00000 -0.03290 -0.03290 0.09074 D14 -3.01100 -0.00030 0.00000 -0.03838 -0.03838 -3.04938 D15 -3.00049 -0.00054 0.00000 -0.03556 -0.03556 -3.03605 D16 0.14806 -0.00063 0.00000 -0.04104 -0.04105 0.10701 D17 -3.14143 -0.00054 0.00000 -0.00627 -0.00627 3.13549 D18 0.01144 -0.00017 0.00000 -0.00476 -0.00476 0.00668 D19 -0.01784 -0.00021 0.00000 -0.00351 -0.00352 -0.02136 D20 3.13502 0.00016 0.00000 -0.00201 -0.00201 3.13302 D21 -0.09005 0.00020 0.00000 0.02353 0.02353 -0.06652 D22 3.06104 0.00005 0.00000 0.02122 0.02122 3.08227 D23 3.04480 0.00027 0.00000 0.02885 0.02885 3.07365 D24 -0.08730 0.00013 0.00000 0.02654 0.02655 -0.06075 D25 0.36621 -0.00107 0.00000 0.02043 0.02040 0.38661 D26 -3.13964 -0.00007 0.00000 0.00594 0.00594 -3.13370 D27 0.02828 -0.00012 0.00000 0.00173 0.00175 0.03003 D28 -2.76822 -0.00116 0.00000 0.01478 0.01475 -2.75347 D29 0.00911 -0.00016 0.00000 0.00029 0.00029 0.00940 D30 -3.10615 -0.00021 0.00000 -0.00393 -0.00390 -3.11005 D31 0.00953 -0.00004 0.00000 -0.00228 -0.00228 0.00725 D32 -3.13138 -0.00010 0.00000 -0.00259 -0.00259 -3.13397 D33 3.14113 0.00011 0.00000 0.00014 0.00015 3.14128 D34 0.00023 0.00005 0.00000 -0.00017 -0.00017 0.00006 D35 1.44488 0.00000 0.00000 0.64482 0.64482 2.08970 D36 -2.62160 0.00031 0.00000 -0.32019 -0.32016 -2.94177 D37 0.85586 -0.00066 0.00000 -0.30675 -0.30674 0.54912 D38 -0.65808 0.00002 0.00000 -0.30647 -0.30651 -0.96458 Item Value Threshold Converged? Maximum Force 0.001160 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.418854 0.001800 NO RMS Displacement 0.069337 0.001200 NO Predicted change in Energy=-9.560515D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.102860 1.569235 0.784915 2 6 0 -1.829228 1.162081 0.945436 3 6 0 -0.696071 2.104074 0.925003 4 6 0 -1.005479 3.529629 0.636498 5 6 0 -2.427915 3.895693 0.513202 6 6 0 -3.412365 2.978922 0.578124 7 1 0 -3.938320 0.872198 0.803799 8 1 0 -1.582275 0.112550 1.102806 9 1 0 -2.643249 4.952549 0.358853 10 1 0 -4.461504 3.250527 0.479881 11 8 0 3.019376 3.444410 -0.342366 12 16 0 4.406351 3.529065 -0.561430 13 8 0 5.576133 2.920572 -0.075886 14 6 0 -0.053592 4.466056 0.487620 15 1 0 -0.268771 5.503088 0.285335 16 1 0 1.009367 4.253960 0.538641 17 6 0 0.548890 1.669454 1.176488 18 1 0 1.417134 2.318381 1.168726 19 1 0 0.788409 0.640714 1.394889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346729 0.000000 3 C 2.469476 1.473708 0.000000 4 C 2.874749 2.525726 1.487003 0.000000 5 C 2.437578 2.831588 2.525622 1.473951 0.000000 6 C 1.458003 2.437653 2.874707 2.469775 1.346784 7 H 1.088214 2.133626 3.470502 3.961248 3.392240 8 H 2.129592 1.089617 2.187038 3.496651 3.921085 9 H 3.440870 3.921015 3.496547 2.187254 1.089558 10 H 2.183048 3.392230 3.961183 3.470812 2.133736 11 O 6.501448 5.511481 4.148165 4.143054 5.532507 12 S 7.876663 6.837814 5.502253 5.542827 6.927946 13 O 8.825645 7.679503 6.403826 6.648012 8.084719 14 C 4.216396 3.778721 2.486573 1.343558 2.442003 15 H 4.874099 4.659947 3.484976 2.135554 2.701397 16 H 4.917195 4.216968 2.771246 2.143323 3.455996 17 C 3.674051 2.442593 1.342411 2.483527 3.775905 18 H 4.597704 3.453370 2.137982 2.760334 4.207379 19 H 4.046751 2.706632 2.136796 3.484110 4.660151 6 7 8 9 10 6 C 0.000000 7 H 2.183081 0.000000 8 H 3.441018 2.493475 0.000000 9 H 2.129513 4.304004 5.010461 0.000000 10 H 1.088169 2.456643 4.304055 2.493507 0.000000 11 O 6.513929 7.505964 5.862167 5.901823 7.528429 12 S 7.920452 8.863200 7.092664 7.250523 8.933127 13 O 9.012449 9.772128 7.779274 8.477982 10.058424 14 C 3.674386 5.301594 4.654926 2.638101 4.572445 15 H 4.042193 5.931234 5.608159 2.438574 4.763495 16 H 4.602064 5.998852 4.917943 3.723164 5.562441 17 C 4.214771 4.572698 2.640311 4.651558 5.299915 18 H 4.910111 5.559272 3.723774 4.907286 5.991810 19 H 4.876559 4.769165 2.446306 5.607278 5.933797 11 12 13 14 15 11 O 0.000000 12 S 1.406717 0.000000 13 O 2.623438 1.405136 0.000000 14 C 3.343018 4.676489 5.865140 0.000000 15 H 3.929895 5.144953 6.400216 1.078265 0.000000 16 H 2.339162 3.643505 4.796970 1.085113 1.805026 17 C 3.400101 4.621527 5.329813 2.942535 4.019884 18 H 2.473564 3.659864 4.382803 2.690623 3.710123 19 H 3.981957 5.025858 5.503020 4.020615 5.098178 16 17 18 19 16 H 0.000000 17 C 2.701584 0.000000 18 H 2.075993 1.083981 0.000000 19 H 3.719882 1.078598 1.805827 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 -3.912111 -0.864221 -0.339227 2 6 0 -2.731732 -1.475153 -0.122090 3 6 0 -1.508855 -0.723216 0.211037 4 6 0 -1.607389 0.760492 0.220015 5 6 0 -2.944173 1.345299 0.011352 6 6 0 -4.024844 0.586973 -0.254948 7 1 0 -4.814581 -1.421853 -0.581723 8 1 0 -2.632088 -2.558683 -0.179531 9 1 0 -3.012388 2.430722 0.077230 10 1 0 -5.009526 1.021398 -0.415539 11 8 0 2.482942 0.304139 -0.255198 12 16 0 3.887625 0.232266 -0.278705 13 8 0 4.894222 -0.626744 0.193811 14 6 0 -0.543826 1.560171 0.405738 15 1 0 -0.606923 2.636483 0.420807 16 1 0 0.468296 1.191228 0.535976 17 6 0 -0.373446 -1.375705 0.506286 18 1 0 0.554083 -0.871656 0.752536 19 1 0 -0.287929 -2.450895 0.511640 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7934569 0.3009987 0.2760125 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 307.1564539442 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005833 -0.000039 0.001335 Ang= -0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.144897758159E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9996 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 -0.000102890 -0.000104781 -0.000006390 2 6 0.000116664 0.000026814 0.000078832 3 6 -0.001178994 0.000426927 0.000122855 4 6 0.000011892 0.000432496 0.000244166 5 6 0.000140282 -0.000054845 0.000066572 6 6 -0.000032924 0.000070685 0.000000423 7 1 -0.000019539 -0.000019533 0.000005991 8 1 0.000020385 -0.000055880 -0.000013610 9 1 -0.000019658 0.000038815 -0.000019488 10 1 -0.000035023 0.000017507 0.000008704 11 8 -0.000364918 0.000529025 0.001259434 12 16 0.000199535 -0.000631274 -0.000060520 13 8 0.000046325 0.000282784 -0.000258061 14 6 -0.000109729 -0.000432330 -0.000563947 15 1 0.000166150 0.000129965 0.000013700 16 1 -0.000209838 -0.000436456 -0.000212930 17 6 0.001101172 -0.000159740 -0.000129200 18 1 0.000152235 -0.000137169 -0.000469133 19 1 0.000118871 0.000076989 -0.000067397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259434 RMS 0.000347696 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 0.001309139 RMS 0.000398737 Search for a saddle point. Step number 63 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 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00008 0.00033 0.00093 0.00436 0.00821 Eigenvalues --- 0.01018 0.01833 0.01901 0.02149 0.02306 Eigenvalues --- 0.02350 0.02728 0.02970 0.03025 0.04001 Eigenvalues --- 0.04168 0.05057 0.06973 0.07282 0.09232 Eigenvalues --- 0.10344 0.10664 0.10942 0.11147 0.11207 Eigenvalues --- 0.11836 0.14114 0.14851 0.14962 0.16631 Eigenvalues --- 0.17158 0.22585 0.26147 0.26271 0.26487 Eigenvalues --- 0.26676 0.27486 0.27629 0.27824 0.28066 Eigenvalues --- 0.37877 0.40170 0.40549 0.43908 0.45926 Eigenvalues --- 0.51239 0.63949 0.66272 0.69671 0.73642 Eigenvalues --- 2.27810 Eigenvectors required to have negative eigenvalues: D35 D36 D38 D37 A19 1 0.77863 -0.35827 -0.34896 -0.34443 -0.10299 D16 D14 D15 D13 D23 1 -0.04462 -0.04231 -0.03945 -0.03713 0.03085 RFO step: Lambda0=1.041933891D-04 Lambda=-2.53315150D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07286331 RMS(Int)= 0.06944104 Iteration 2 RMS(Cart)= 0.02787604 RMS(Int)= 0.04808975 Iteration 3 RMS(Cart)= 0.03330094 RMS(Int)= 0.02657218 Iteration 4 RMS(Cart)= 0.03382980 RMS(Int)= 0.00558888 Iteration 5 RMS(Cart)= 0.00836939 RMS(Int)= 0.00020116 Iteration 6 RMS(Cart)= 0.00021193 RMS(Int)= 0.00009616 Iteration 7 RMS(Cart)= 0.00000015 RMS(Int)= 0.00009616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54495 0.00018 0.00000 0.00056 0.00060 2.54555 R2 2.75523 0.00023 0.00000 0.00030 0.00037 2.75560 R3 2.05643 0.00003 0.00000 0.00011 0.00011 2.05654 R4 2.78490 -0.00003 0.00000 -0.00080 -0.00083 2.78407 R5 2.05908 0.00006 0.00000 -0.00006 -0.00006 2.05902 R6 2.81003 -0.00034 0.00000 -0.00092 -0.00099 2.80904 R7 2.53679 0.00122 0.00000 0.00295 0.00295 2.53974 R8 2.78536 -0.00012 0.00000 -0.00071 -0.00075 2.78461 R9 2.53896 -0.00060 0.00000 -0.00088 -0.00088 2.53808 R10 2.54505 0.00012 0.00000 0.00030 0.00034 2.54539 R11 2.05897 0.00004 0.00000 0.00019 0.00019 2.05915 R12 2.05634 0.00004 0.00000 -0.00005 -0.00005 2.05629 R13 2.65831 0.00027 0.00000 0.00111 0.00111 2.65942 R14 6.31739 -0.00040 0.00000 -0.03668 -0.03668 6.28071 R15 2.65532 -0.00017 0.00000 0.00118 0.00118 2.65650 R16 2.03763 0.00009 0.00000 -0.00028 -0.00028 2.03735 R17 2.05057 -0.00013 0.00000 0.00236 0.00236 2.05293 R18 2.04843 0.00004 0.00000 0.00014 0.00014 2.04857 R19 2.03825 -0.00006 0.00000 -0.00034 -0.00034 2.03792 A1 2.10595 -0.00003 0.00000 0.00009 0.00003 2.10598 A2 2.12980 0.00001 0.00000 0.00000 0.00003 2.12983 A3 2.04743 0.00002 0.00000 -0.00009 -0.00006 2.04737 A4 2.13209 -0.00010 0.00000 -0.00108 -0.00123 2.13086 A5 2.12088 0.00006 0.00000 0.00026 0.00033 2.12122 A6 2.03020 0.00004 0.00000 0.00080 0.00087 2.03107 A7 2.04371 0.00007 0.00000 -0.00071 -0.00099 2.04273 A8 2.09850 0.00045 0.00000 0.00150 0.00163 2.10013 A9 2.14088 -0.00052 0.00000 -0.00088 -0.00075 2.14013 A10 2.04331 0.00022 0.00000 -0.00063 -0.00091 2.04240 A11 2.14392 -0.00110 0.00000 -0.00252 -0.00238 2.14154 A12 2.09596 0.00088 0.00000 0.00314 0.00328 2.09924 A13 2.13214 -0.00014 0.00000 -0.00085 -0.00102 2.13112 A14 2.03027 0.00008 0.00000 0.00032 0.00041 2.03068 A15 2.12075 0.00006 0.00000 0.00051 0.00060 2.12134 A16 2.10577 -0.00001 0.00000 -0.00049 -0.00056 2.10521 A17 2.04744 0.00001 0.00000 0.00026 0.00029 2.04773 A18 2.12997 0.00000 0.00000 0.00024 0.00027 2.13024 A19 2.75604 0.00065 0.00000 0.20006 0.20006 2.95610 A20 2.40528 0.00091 0.00000 -0.00090 -0.00090 2.40438 A21 2.05529 -0.00009 0.00000 0.00889 0.00863 2.06393 A22 2.15283 0.00030 0.00000 0.00472 0.00447 2.15730 A23 2.15625 -0.00040 0.00000 -0.00552 -0.00552 2.15072 A24 2.01616 0.00011 0.00000 0.00159 0.00108 2.01723 A25 0.32229 -0.00099 0.00000 -0.04139 -0.04133 0.28096 A26 1.97392 0.00010 0.00000 0.00084 0.00109 1.97501 A27 2.15037 0.00003 0.00000 -0.00187 -0.00188 2.14849 A28 2.15636 0.00011 0.00000 0.00010 0.00009 2.15645 A29 1.97639 -0.00015 0.00000 0.00186 0.00185 1.97824 D1 0.00293 0.00007 0.00000 0.00126 0.00126 0.00419 D2 3.13946 0.00022 0.00000 -0.00356 -0.00356 3.13590 D3 -3.13784 -0.00005 0.00000 0.00343 0.00342 -3.13442 D4 -0.00131 0.00010 0.00000 -0.00140 -0.00140 -0.00271 D5 0.02675 -0.00011 0.00000 0.01420 0.01419 0.04094 D6 -3.11520 -0.00007 0.00000 0.01480 0.01480 -3.10040 D7 -3.11562 0.00000 0.00000 0.01213 0.01212 -3.10350 D8 0.02561 0.00005 0.00000 0.01273 0.01273 0.03835 D9 -0.06237 0.00013 0.00000 -0.03332 -0.03330 -0.09567 D10 3.06480 0.00047 0.00000 -0.03977 -0.03976 3.02505 D11 3.08404 -0.00002 0.00000 -0.02873 -0.02872 3.05532 D12 -0.07197 0.00032 0.00000 -0.03518 -0.03517 -0.10715 D13 0.09074 -0.00026 0.00000 0.04917 0.04917 0.13991 D14 -3.04938 -0.00029 0.00000 0.05118 0.05119 -2.99819 D15 -3.03605 -0.00062 0.00000 0.05576 0.05577 -2.98028 D16 0.10701 -0.00065 0.00000 0.05778 0.05778 0.16480 D17 3.13549 -0.00061 0.00000 0.00905 0.00905 -3.13864 D18 0.00668 -0.00013 0.00000 -0.00084 -0.00083 0.00584 D19 -0.02136 -0.00025 0.00000 0.00223 0.00223 -0.01913 D20 3.13302 0.00024 0.00000 -0.00766 -0.00766 3.12536 D21 -0.06652 0.00024 0.00000 -0.03660 -0.03659 -0.10311 D22 3.08227 0.00008 0.00000 -0.03411 -0.03410 3.04816 D23 3.07365 0.00026 0.00000 -0.03857 -0.03856 3.03509 D24 -0.06075 0.00011 0.00000 -0.03607 -0.03607 -0.09683 D25 0.38661 -0.00128 0.00000 -0.04233 -0.04238 0.34424 D26 -3.13370 -0.00028 0.00000 0.00501 0.00504 -3.12866 D27 0.03003 -0.00013 0.00000 0.00277 0.00278 0.03280 D28 -2.75347 -0.00131 0.00000 -0.04025 -0.04029 -2.79376 D29 0.00940 -0.00031 0.00000 0.00709 0.00713 0.01653 D30 -3.11005 -0.00016 0.00000 0.00485 0.00486 -3.10519 D31 0.00725 -0.00005 0.00000 0.00467 0.00467 0.01191 D32 -3.13397 -0.00010 0.00000 0.00403 0.00403 -3.12994 D33 3.14128 0.00011 0.00000 0.00204 0.00205 -3.13986 D34 0.00006 0.00006 0.00000 0.00141 0.00141 0.00147 D35 2.08970 -0.00003 0.00000 -0.83096 -0.83096 1.25874 D36 -2.94177 0.00027 0.00000 0.08166 0.08165 -2.86011 D37 0.54912 -0.00070 0.00000 0.03748 0.03742 0.58654 D38 -0.96458 -0.00005 0.00000 0.06645 0.06652 -0.89806 Item Value Threshold Converged? Maximum Force 0.001309 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.505068 0.001800 NO RMS Displacement 0.085599 0.001200 NO Predicted change in Energy=-7.146169D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.094969 1.568844 0.769016 2 6 0 -1.818227 1.161467 0.905076 3 6 0 -0.690464 2.109439 0.909429 4 6 0 -1.005163 3.535324 0.631143 5 6 0 -2.429836 3.904179 0.556213 6 6 0 -3.411577 2.983749 0.613613 7 1 0 -3.927819 0.868350 0.772505 8 1 0 -1.565922 0.108570 1.027327 9 1 0 -2.649308 4.965370 0.441941 10 1 0 -4.463031 3.256009 0.547516 11 8 0 3.004664 3.451014 -0.364217 12 16 0 4.372010 3.261794 -0.638200 13 8 0 5.567300 3.110182 0.085995 14 6 0 -0.054185 4.465924 0.448038 15 1 0 -0.265725 5.505667 0.256924 16 1 0 1.008644 4.241366 0.460198 17 6 0 0.554481 1.681851 1.180621 18 1 0 1.415700 2.339994 1.198586 19 1 0 0.797458 0.654066 1.398810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347048 0.000000 3 C 2.468522 1.473268 0.000000 4 C 2.872863 2.524145 1.486481 0.000000 5 C 2.437515 2.831649 2.524137 1.473554 0.000000 6 C 1.458200 2.438119 2.873392 2.468880 1.346961 7 H 1.088275 2.133980 3.469800 3.959122 3.392196 8 H 2.130049 1.089586 2.187191 3.494861 3.921090 9 H 3.441218 3.921079 3.494561 2.187245 1.089656 10 H 2.183388 3.392630 3.959528 3.470138 2.134030 11 O 6.483233 5.487568 4.132308 4.132380 5.530492 12 S 7.784736 6.716555 5.417723 5.531730 6.935732 13 O 8.824803 7.682082 6.390551 6.608722 8.050200 14 C 4.212181 3.773614 2.484101 1.343095 2.443558 15 H 4.874981 4.658587 3.484327 2.137536 2.708821 16 H 4.906871 4.204152 2.762950 2.140827 3.456307 17 C 3.674326 2.444681 1.343973 2.483904 3.772900 18 H 4.596231 3.454470 2.138387 2.758874 4.200889 19 H 4.047771 2.709805 2.138111 3.484308 4.657106 6 7 8 9 10 6 C 0.000000 7 H 2.183269 0.000000 8 H 3.441549 2.494145 0.000000 9 H 2.130105 4.304582 5.010480 0.000000 10 H 1.088140 2.457231 4.304629 2.494524 0.000000 11 O 6.507122 7.484759 5.830831 5.908517 7.525673 12 S 7.888509 8.752475 6.926459 7.305325 8.914253 13 O 8.995254 9.780306 7.796065 8.430959 10.042002 14 C 3.673736 5.296495 4.648383 2.642754 4.572932 15 H 4.047676 5.931396 5.604703 2.451045 4.771036 16 H 4.598205 5.986939 4.902043 3.728959 5.560376 17 C 4.212606 4.573768 2.644772 4.646656 5.296623 18 H 4.905020 5.558820 3.728090 4.897898 5.985187 19 H 4.874417 4.771418 2.453800 5.602066 5.930224 11 12 13 14 15 11 O 0.000000 12 S 1.407304 0.000000 13 O 2.624111 1.405761 0.000000 14 C 3.323607 4.713920 5.793981 0.000000 15 H 3.911887 5.229225 6.308070 1.078118 0.000000 16 H 2.299655 3.671276 4.711788 1.086361 1.806598 17 C 3.394092 4.514185 5.326039 2.942485 4.018399 18 H 2.490286 3.600454 4.366558 2.691369 3.706131 19 H 3.975291 4.871045 5.523348 4.019892 5.096303 16 17 18 19 16 H 0.000000 17 C 2.697479 0.000000 18 H 2.079934 1.084055 0.000000 19 H 3.714070 1.078418 1.806839 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 -3.882285 -0.889612 -0.337001 2 6 0 -2.688281 -1.478536 -0.131916 3 6 0 -1.483712 -0.705170 0.216561 4 6 0 -1.607019 0.776182 0.212214 5 6 0 -2.959578 1.334868 0.039538 6 6 0 -4.026997 0.557051 -0.224888 7 1 0 -4.772903 -1.462472 -0.587946 8 1 0 -2.565157 -2.558547 -0.206845 9 1 0 -3.050766 2.417085 0.128093 10 1 0 -5.023608 0.971543 -0.362780 11 8 0 2.477266 0.368738 -0.266498 12 16 0 3.843935 0.060962 -0.400647 13 8 0 4.895614 -0.385004 0.418652 14 6 0 -0.549987 1.592710 0.353169 15 1 0 -0.624032 2.668232 0.363692 16 1 0 0.470728 1.233737 0.450433 17 6 0 -0.343279 -1.336279 0.544246 18 1 0 0.567734 -0.812498 0.810486 19 1 0 -0.241161 -2.409622 0.566457 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7975833 0.3031640 0.2793470 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 307.4663538090 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 0.017686 -0.000309 -0.001788 Ang= 2.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.145951099732E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9996 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 0.000143583 -0.000146569 0.000059831 2 6 -0.000267225 -0.000139164 0.000098118 3 6 0.000796815 -0.000510333 0.000610145 4 6 -0.000192157 0.000558378 0.000293384 5 6 -0.000145997 -0.000025321 -0.000016293 6 6 0.000067997 0.000129432 -0.000004162 7 1 0.000008916 -0.000005918 -0.000021843 8 1 0.000011870 0.000014695 -0.000079691 9 1 0.000004252 -0.000003940 -0.000067765 10 1 -0.000000962 0.000005694 0.000031689 11 8 0.000248820 0.000139643 0.000957425 12 16 0.000225959 -0.000053535 0.000487075 13 8 -0.000545135 0.000046541 -0.000646858 14 6 0.000334030 -0.000523459 -0.000532202 15 1 0.000041166 0.000060144 -0.000063755 16 1 -0.000077122 0.000076022 -0.000177226 17 6 -0.000518096 0.000454426 -0.000202579 18 1 -0.000146629 -0.000271105 -0.000455544 19 1 0.000009916 0.000194368 -0.000269750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000957425 RMS 0.000312391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014329 RMS 0.000312058 Search for a saddle point. Step number 64 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 62 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00008 0.00037 0.00093 0.00432 0.00821 Eigenvalues --- 0.01018 0.01805 0.01893 0.02135 0.02306 Eigenvalues --- 0.02346 0.02713 0.02959 0.03021 0.03945 Eigenvalues --- 0.04135 0.04864 0.06923 0.07247 0.09226 Eigenvalues --- 0.10343 0.10661 0.10942 0.11146 0.11204 Eigenvalues --- 0.11706 0.14080 0.14848 0.14937 0.16603 Eigenvalues --- 0.17149 0.22566 0.26138 0.26268 0.26487 Eigenvalues --- 0.26674 0.27480 0.27628 0.27822 0.28066 Eigenvalues --- 0.37865 0.40165 0.40545 0.43880 0.45923 Eigenvalues --- 0.51236 0.63932 0.66264 0.69662 0.73639 Eigenvalues --- 2.25515 Eigenvectors required to have negative eigenvalues: D35 D36 D38 D37 A19 1 0.75710 -0.37474 -0.36478 -0.36103 -0.09269 D16 D14 D15 D13 D23 1 -0.04488 -0.04256 -0.03956 -0.03724 0.03114 RFO step: Lambda0=6.855450886D-05 Lambda=-1.81698434D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00641461 RMS(Int)= 0.08499103 Iteration 2 RMS(Cart)= 0.00220335 RMS(Int)= 0.08388782 Iteration 3 RMS(Cart)= 0.00200829 RMS(Int)= 0.08284385 Iteration 4 RMS(Cart)= 0.00183987 RMS(Int)= 0.08185143 Iteration 5 RMS(Cart)= 0.00169332 RMS(Int)= 0.08090424 Iteration 6 RMS(Cart)= 0.00156489 RMS(Int)= 0.07999701 Iteration 7 RMS(Cart)= 0.00145166 RMS(Int)= 0.07912532 Iteration 8 RMS(Cart)= 0.00135128 RMS(Int)= 0.07828542 Iteration 9 RMS(Cart)= 0.00126186 RMS(Int)= 0.07747411 Iteration 10 RMS(Cart)= 0.00118187 RMS(Int)= 0.07668864 Iteration 11 RMS(Cart)= 0.00111006 RMS(Int)= 0.07592664 Iteration 12 RMS(Cart)= 0.00104536 RMS(Int)= 0.07518603 Iteration 13 RMS(Cart)= 0.00098693 RMS(Int)= 0.07446499 Iteration 14 RMS(Cart)= 0.00093403 RMS(Int)= 0.07376193 Iteration 15 RMS(Cart)= 0.00088604 RMS(Int)= 0.07307544 Iteration 16 RMS(Cart)= 0.00084244 RMS(Int)= 0.07240426 Iteration 17 RMS(Cart)= 0.00080278 RMS(Int)= 0.07174727 Iteration 18 RMS(Cart)= 0.00076667 RMS(Int)= 0.07110347 Iteration 19 RMS(Cart)= 0.00073377 RMS(Int)= 0.07047196 Iteration 20 RMS(Cart)= 0.00070379 RMS(Int)= 0.06985192 Iteration 21 RMS(Cart)= 0.00067646 RMS(Int)= 0.06924262 Iteration 22 RMS(Cart)= 0.00065156 RMS(Int)= 0.06864338 Iteration 23 RMS(Cart)= 0.00062888 RMS(Int)= 0.06805360 Iteration 24 RMS(Cart)= 0.00060825 RMS(Int)= 0.06747272 Iteration 25 RMS(Cart)= 0.00058949 RMS(Int)= 0.06690022 New curvilinear step failed, DQL= 6.03D+00 SP=-2.75D-01. ITry= 1 IFail=1 DXMaxC= 1.53D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00840692 RMS(Int)= 0.07479109 Iteration 2 RMS(Cart)= 0.00776761 RMS(Int)= 0.07005274 Iteration 3 RMS(Cart)= 0.00756500 RMS(Int)= 0.06441142 Iteration 4 RMS(Cart)= 0.00812946 RMS(Int)= 0.05670302 Iteration 5 RMS(Cart)= 0.01173378 RMS(Int)= 0.04357117 Iteration 6 RMS(Cart)= 0.02644093 RMS(Int)= 0.02212555 Iteration 7 RMS(Cart)= 0.03351102 RMS(Int)= 0.00271629 Iteration 8 RMS(Cart)= 0.00331404 RMS(Int)= 0.00003331 Iteration 9 RMS(Cart)= 0.00002970 RMS(Int)= 0.00002682 Iteration 10 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002682 ITry= 2 IFail=0 DXMaxC= 3.84D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54555 -0.00012 0.00000 -0.00056 -0.00050 2.54505 R2 2.75560 0.00019 0.00000 0.00060 0.00055 2.75615 R3 2.05654 0.00000 0.00000 0.00009 0.00008 2.05662 R4 2.78407 0.00015 0.00000 0.00098 0.00087 2.78494 R5 2.05902 -0.00002 0.00000 -0.00035 -0.00031 2.05871 R6 2.80904 0.00015 0.00000 0.00125 0.00111 2.81015 R7 2.53974 -0.00091 0.00000 -0.00309 -0.00278 2.53696 R8 2.78461 0.00005 0.00000 0.00043 0.00038 2.78499 R9 2.53808 -0.00002 0.00000 -0.00009 -0.00008 2.53800 R10 2.54539 -0.00001 0.00000 -0.00024 -0.00020 2.54518 R11 2.05915 0.00000 0.00000 0.00011 0.00010 2.05926 R12 2.05629 0.00000 0.00000 -0.00014 -0.00012 2.05617 R13 2.65942 -0.00028 0.00000 -0.00199 -0.00179 2.65763 R14 6.28071 -0.00030 0.00000 -0.07012 -0.06311 6.21760 R15 2.65650 -0.00080 0.00000 -0.00236 -0.00212 2.65438 R16 2.03735 0.00006 0.00000 0.00031 0.00028 2.03763 R17 2.05293 -0.00009 0.00000 0.00125 0.00112 2.05405 R18 2.04857 -0.00029 0.00000 -0.00115 -0.00103 2.04753 R19 2.03792 -0.00024 0.00000 -0.00090 -0.00081 2.03711 A1 2.10598 0.00004 0.00000 0.00011 0.00008 2.10606 A2 2.12983 -0.00003 0.00000 0.00008 0.00008 2.12991 A3 2.04737 -0.00001 0.00000 -0.00019 -0.00017 2.04721 A4 2.13086 -0.00008 0.00000 -0.00043 -0.00044 2.13042 A5 2.12122 0.00005 0.00000 0.00057 0.00053 2.12175 A6 2.03107 0.00003 0.00000 -0.00014 -0.00010 2.03097 A7 2.04273 0.00006 0.00000 -0.00120 -0.00115 2.04158 A8 2.10013 0.00026 0.00000 0.00077 0.00073 2.10086 A9 2.14013 -0.00032 0.00000 0.00040 0.00040 2.14052 A10 2.04240 0.00001 0.00000 -0.00120 -0.00114 2.04126 A11 2.14154 -0.00049 0.00000 0.00173 0.00159 2.14312 A12 2.09924 0.00048 0.00000 -0.00053 -0.00045 2.09879 A13 2.13112 -0.00008 0.00000 -0.00009 -0.00012 2.13100 A14 2.03068 0.00004 0.00000 -0.00021 -0.00017 2.03051 A15 2.12134 0.00004 0.00000 0.00029 0.00028 2.12162 A16 2.10521 0.00008 0.00000 -0.00026 -0.00025 2.10497 A17 2.04773 -0.00004 0.00000 -0.00002 -0.00001 2.04772 A18 2.13024 -0.00004 0.00000 0.00028 0.00026 2.13050 A19 2.95610 0.00056 0.00000 0.19534 0.17580 3.13191 A20 2.40438 0.00073 0.00000 0.00510 0.00459 2.40897 A21 2.06393 0.00026 0.00000 0.00781 0.00696 2.07088 A22 2.15730 -0.00005 0.00000 -0.00109 -0.00106 2.15624 A23 2.15072 0.00005 0.00000 -0.00023 -0.00021 2.15052 A24 2.01723 0.00000 0.00000 0.00119 0.00092 2.01816 A25 0.28096 -0.00075 0.00000 -0.02424 -0.02178 0.25918 A26 1.97501 0.00000 0.00000 0.00136 0.00130 1.97631 A27 2.14849 0.00001 0.00000 -0.00208 -0.00187 2.14662 A28 2.15645 0.00003 0.00000 -0.00007 -0.00006 2.15639 A29 1.97824 -0.00003 0.00000 0.00215 0.00193 1.98017 D1 0.00419 0.00008 0.00000 0.00285 0.00257 0.00676 D2 3.13590 0.00024 0.00000 0.00190 0.00171 3.13761 D3 -3.13442 -0.00005 0.00000 0.00139 0.00125 -3.13317 D4 -0.00271 0.00010 0.00000 0.00044 0.00039 -0.00231 D5 0.04094 -0.00009 0.00000 0.00915 0.00824 0.04918 D6 -3.10040 -0.00007 0.00000 0.00880 0.00792 -3.09248 D7 -3.10350 0.00004 0.00000 0.01055 0.00950 -3.09400 D8 0.03835 0.00006 0.00000 0.01020 0.00918 0.04752 D9 -0.09567 0.00008 0.00000 -0.02079 -0.01871 -0.11438 D10 3.02505 0.00043 0.00000 -0.02232 -0.02009 3.00496 D11 3.05532 -0.00007 0.00000 -0.01989 -0.01790 3.03742 D12 -0.10715 0.00028 0.00000 -0.02142 -0.01928 -0.12642 D13 0.13991 -0.00023 0.00000 0.02658 0.02392 0.16383 D14 -2.99819 -0.00021 0.00000 0.02826 0.02543 -2.97276 D15 -2.98028 -0.00059 0.00000 0.02814 0.02532 -2.95496 D16 0.16480 -0.00057 0.00000 0.02982 0.02684 0.19163 D17 -3.13864 -0.00059 0.00000 0.00147 0.00132 -3.13732 D18 0.00584 0.00001 0.00000 0.00110 0.00099 0.00683 D19 -0.01913 -0.00021 0.00000 -0.00017 -0.00015 -0.01928 D20 3.12536 0.00038 0.00000 -0.00053 -0.00048 3.12487 D21 -0.10311 0.00023 0.00000 -0.01630 -0.01467 -0.11778 D22 3.04816 0.00012 0.00000 -0.01517 -0.01365 3.03451 D23 3.03509 0.00022 0.00000 -0.01793 -0.01613 3.01895 D24 -0.09683 0.00010 0.00000 -0.01680 -0.01512 -0.11194 D25 0.34424 -0.00101 0.00000 -0.02849 -0.02565 0.31858 D26 -3.12866 -0.00026 0.00000 0.00024 0.00022 -3.12844 D27 0.03280 -0.00020 0.00000 -0.00244 -0.00219 0.03062 D28 -2.79376 -0.00100 0.00000 -0.02676 -0.02409 -2.81785 D29 0.01653 -0.00024 0.00000 0.00198 0.00178 0.01831 D30 -3.10519 -0.00019 0.00000 -0.00071 -0.00063 -3.10582 D31 0.01191 -0.00007 0.00000 -0.00178 -0.00160 0.01031 D32 -3.12994 -0.00009 0.00000 -0.00141 -0.00127 -3.13121 D33 -3.13986 0.00005 0.00000 -0.00297 -0.00267 3.14065 D34 0.00147 0.00003 0.00000 -0.00260 -0.00234 -0.00087 D35 1.25874 0.00003 0.00000 -0.77511 -0.69760 0.56115 D36 -2.86011 0.00020 0.00000 0.07529 0.06778 -2.79233 D37 0.58654 -0.00048 0.00000 0.04940 0.04442 0.63096 D38 -0.89806 0.00009 0.00000 0.06748 0.06075 -0.83731 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.383984 0.001800 NO RMS Displacement 0.076108 0.001200 NO Predicted change in Energy=-5.720509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092437 1.569544 0.740041 2 6 0 -1.817659 1.160453 0.886355 3 6 0 -0.690621 2.109363 0.921425 4 6 0 -1.000840 3.535844 0.638076 5 6 0 -2.424935 3.906888 0.559147 6 6 0 -3.407595 2.986742 0.600651 7 1 0 -3.925076 0.868960 0.721926 8 1 0 -1.565990 0.106115 0.995317 9 1 0 -2.642634 4.969494 0.454524 10 1 0 -4.458509 3.260396 0.532813 11 8 0 3.002689 3.471095 -0.275500 12 16 0 4.311665 3.058599 -0.582533 13 8 0 5.614746 3.279442 -0.106909 14 6 0 -0.048393 4.464364 0.452377 15 1 0 -0.259411 5.503755 0.257951 16 1 0 1.014669 4.238240 0.467804 17 6 0 0.546018 1.683552 1.224279 18 1 0 1.403780 2.344224 1.266067 19 1 0 0.784562 0.656089 1.446722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346782 0.000000 3 C 2.468405 1.473728 0.000000 4 C 2.872544 2.524147 1.487067 0.000000 5 C 2.437511 2.831740 2.523922 1.473754 0.000000 6 C 1.458493 2.438207 2.873088 2.468884 1.346853 7 H 1.088317 2.133826 3.469884 3.958593 3.392039 8 H 2.129984 1.089421 2.187403 3.494289 3.920957 9 H 3.441439 3.921206 3.494095 2.187357 1.089711 10 H 2.183592 3.392468 3.958898 3.470221 2.134027 11 O 6.465120 5.470349 4.114301 4.106951 5.508688 12 S 7.667282 6.582492 5.309031 5.471778 6.885115 13 O 8.913816 7.792132 6.494937 6.662336 8.091587 14 C 4.210574 3.772859 2.485657 1.343052 2.443385 15 H 4.872008 4.656962 3.485403 2.137027 2.707434 16 H 4.905545 4.203574 2.765122 2.141174 3.456734 17 C 3.672307 2.444339 1.342502 2.483423 3.769905 18 H 4.592690 3.452994 2.135522 2.756180 4.195321 19 H 4.045358 2.709234 2.136378 3.483469 4.653639 6 7 8 9 10 6 C 0.000000 7 H 2.183459 0.000000 8 H 3.441697 2.494386 0.000000 9 H 2.130217 4.304711 5.010396 0.000000 10 H 1.088076 2.457494 4.304656 2.494905 0.000000 11 O 6.487987 7.467254 5.814713 5.886238 7.507812 12 S 7.809742 8.622067 6.764141 7.286239 8.843115 13 O 9.054775 9.874492 7.927665 8.447236 10.093566 14 C 3.672818 5.294172 4.646743 2.642961 4.572213 15 H 4.045227 5.927368 5.602265 2.450271 4.768715 16 H 4.597860 5.984789 4.900257 3.729715 5.560224 17 C 4.209308 4.572373 2.645998 4.642999 5.292434 18 H 4.899484 5.556006 3.728534 4.891228 5.978585 19 H 4.870520 4.769836 2.455877 5.597820 5.925153 11 12 13 14 15 11 O 0.000000 12 S 1.406358 0.000000 13 O 2.624499 1.404638 0.000000 14 C 3.290211 4.696523 5.812744 0.000000 15 H 3.880408 5.251660 6.291773 1.078268 0.000000 16 H 2.256819 3.655810 4.733951 1.086956 1.807995 17 C 3.388197 4.397206 5.478224 2.946536 4.021996 18 H 2.490536 3.519012 4.526801 2.695533 3.710140 19 H 3.976228 4.725504 5.711955 4.023120 5.099305 16 17 18 19 16 H 0.000000 17 C 2.705239 0.000000 18 H 2.091872 1.083508 0.000000 19 H 3.720622 1.077991 1.807170 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 -3.861124 -0.899183 -0.345049 2 6 0 -2.667564 -1.477916 -0.112018 3 6 0 -1.473836 -0.691948 0.247346 4 6 0 -1.601118 0.788827 0.197632 5 6 0 -2.955373 1.336790 0.003516 6 6 0 -4.015844 0.548405 -0.256992 7 1 0 -4.744164 -1.480736 -0.602868 8 1 0 -2.536322 -2.557840 -0.170151 9 1 0 -3.053057 2.419959 0.071873 10 1 0 -5.013788 0.954266 -0.409610 11 8 0 2.469974 0.399827 -0.179111 12 16 0 3.765188 -0.108553 -0.383598 13 8 0 4.996706 -0.131287 0.291572 14 6 0 -0.547853 1.613788 0.315363 15 1 0 -0.627629 2.688865 0.292825 16 1 0 0.474452 1.261931 0.427437 17 6 0 -0.342982 -1.309300 0.624653 18 1 0 0.557427 -0.773862 0.901346 19 1 0 -0.239210 -2.380839 0.680308 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8364975 0.3051138 0.2810353 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 307.6684580867 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 0.019182 -0.000829 -0.000564 Ang= 2.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146724476355E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9996 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 -0.000061899 0.000048347 -0.000020902 2 6 0.000040541 -0.000106351 0.000114158 3 6 -0.001042832 0.000286700 0.000137834 4 6 -0.000370749 0.000442133 0.000264158 5 6 -0.000018666 -0.000036835 -0.000025799 6 6 0.000026778 -0.000021129 0.000031622 7 1 -0.000015803 -0.000006113 0.000005408 8 1 0.000005887 -0.000009640 -0.000025895 9 1 -0.000007693 0.000007335 -0.000035503 10 1 -0.000016368 0.000005475 -0.000010886 11 8 -0.000380379 -0.000012835 0.001056847 12 16 0.000313683 0.000222491 -0.000220164 13 8 0.000131424 -0.000166015 -0.000170866 14 6 0.000163085 -0.000967384 -0.000296093 15 1 0.000203249 0.000105510 -0.000102316 16 1 -0.000089512 0.000306599 -0.000207396 17 6 0.001028844 0.000061096 -0.000043795 18 1 -0.000009925 -0.000215888 -0.000269464 19 1 0.000100336 0.000056504 -0.000180947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056847 RMS 0.000314870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000950683 RMS 0.000282759 Search for a saddle point. Step number 65 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 53 54 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00009 0.00031 0.00118 0.00377 0.00822 Eigenvalues --- 0.01017 0.01777 0.01889 0.02124 0.02305 Eigenvalues --- 0.02342 0.02697 0.02950 0.03019 0.03894 Eigenvalues --- 0.04111 0.04773 0.06883 0.07214 0.09219 Eigenvalues --- 0.10343 0.10659 0.10942 0.11146 0.11201 Eigenvalues --- 0.11640 0.14020 0.14845 0.14922 0.16571 Eigenvalues --- 0.17107 0.22520 0.26129 0.26266 0.26485 Eigenvalues --- 0.26672 0.27476 0.27627 0.27821 0.28066 Eigenvalues --- 0.37858 0.40155 0.40540 0.43862 0.45921 Eigenvalues --- 0.51234 0.63922 0.66252 0.69654 0.73639 Eigenvalues --- 2.24364 Eigenvectors required to have negative eigenvalues: D35 D36 D38 D37 A19 1 -0.75556 0.37733 0.36735 0.33584 0.10612 D16 D15 D14 D13 A25 1 0.05759 0.05286 0.05059 0.04586 -0.04340 RFO step: Lambda0=7.680061662D-06 Lambda=-8.19302275D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00342046 RMS(Int)= 0.03526803 Iteration 2 RMS(Cart)= 0.00042158 RMS(Int)= 0.03473936 Iteration 3 RMS(Cart)= 0.00040868 RMS(Int)= 0.03421299 Iteration 4 RMS(Cart)= 0.00039590 RMS(Int)= 0.03368200 Iteration 5 RMS(Cart)= 0.00038314 RMS(Int)= 0.03313250 Iteration 6 RMS(Cart)= 0.00036989 RMS(Int)= 0.03252435 New curvilinear step failed, DQL= 6.20D+00 SP=-2.98D-01. ITry= 1 IFail=1 DXMaxC= 2.60D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00323035 RMS(Int)= 0.03196442 Iteration 2 RMS(Cart)= 0.00116749 RMS(Int)= 0.02998108 Iteration 3 RMS(Cart)= 0.00030293 RMS(Int)= 0.02960180 Iteration 4 RMS(Cart)= 0.00029504 RMS(Int)= 0.02922042 Iteration 5 RMS(Cart)= 0.00028710 RMS(Int)= 0.02882988 Iteration 6 RMS(Cart)= 0.00027903 RMS(Int)= 0.02841432 New curvilinear step failed, DQL= 6.21D+00 SP=-2.98D-01. ITry= 2 IFail=1 DXMaxC= 2.78D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00293889 RMS(Int)= 0.02896458 Iteration 2 RMS(Cart)= 0.00094786 RMS(Int)= 0.02754930 Iteration 3 RMS(Cart)= 0.00025958 RMS(Int)= 0.02723443 Iteration 4 RMS(Cart)= 0.00025362 RMS(Int)= 0.02692358 Iteration 5 RMS(Cart)= 0.00024779 RMS(Int)= 0.02661582 Iteration 6 RMS(Cart)= 0.00024206 RMS(Int)= 0.02630984 Iteration 7 RMS(Cart)= 0.00023639 RMS(Int)= 0.02600364 Iteration 8 RMS(Cart)= 0.00023076 RMS(Int)= 0.02569376 Iteration 9 RMS(Cart)= 0.00022505 RMS(Int)= 0.02537321 Iteration 10 RMS(Cart)= 0.00021920 RMS(Int)= 0.02502460 New curvilinear step failed, DQL= 6.22D+00 SP=-2.90D-01. ITry= 3 IFail=1 DXMaxC= 2.94D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00257154 RMS(Int)= 0.02585025 Iteration 2 RMS(Cart)= 0.00074723 RMS(Int)= 0.02481997 Iteration 3 RMS(Cart)= 0.00068882 RMS(Int)= 0.02384006 Iteration 4 RMS(Cart)= 0.00063610 RMS(Int)= 0.02288534 Iteration 5 RMS(Cart)= 0.00017886 RMS(Int)= 0.02266633 Iteration 6 RMS(Cart)= 0.00017541 RMS(Int)= 0.02244903 Iteration 7 RMS(Cart)= 0.00017201 RMS(Int)= 0.02223272 Iteration 8 RMS(Cart)= 0.00016865 RMS(Int)= 0.02201629 Iteration 9 RMS(Cart)= 0.00016530 RMS(Int)= 0.02179797 Iteration 10 RMS(Cart)= 0.00016193 RMS(Int)= 0.02157446 Iteration 11 RMS(Cart)= 0.00015846 RMS(Int)= 0.02133846 New curvilinear step failed, DQL= 6.23D+00 SP=-2.87D-01. ITry= 4 IFail=1 DXMaxC= 2.95D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00220417 RMS(Int)= 0.02251540 Iteration 2 RMS(Cart)= 0.00056198 RMS(Int)= 0.02178156 Iteration 3 RMS(Cart)= 0.00052547 RMS(Int)= 0.02108869 Iteration 4 RMS(Cart)= 0.00049239 RMS(Int)= 0.02043060 Iteration 5 RMS(Cart)= 0.00046208 RMS(Int)= 0.01980069 Iteration 6 RMS(Cart)= 0.00043423 RMS(Int)= 0.01919081 Iteration 7 RMS(Cart)= 0.00012604 RMS(Int)= 0.01903850 Iteration 8 RMS(Cart)= 0.00012404 RMS(Int)= 0.01888780 Iteration 9 RMS(Cart)= 0.00012207 RMS(Int)= 0.01873852 Iteration 10 RMS(Cart)= 0.00012014 RMS(Int)= 0.01859046 Iteration 11 RMS(Cart)= 0.00011823 RMS(Int)= 0.01844333 Iteration 12 RMS(Cart)= 0.00011634 RMS(Int)= 0.01829677 Iteration 13 RMS(Cart)= 0.00011447 RMS(Int)= 0.01815025 Iteration 14 RMS(Cart)= 0.00011261 RMS(Int)= 0.01800295 Iteration 15 RMS(Cart)= 0.00011075 RMS(Int)= 0.01785353 Iteration 16 RMS(Cart)= 0.00010886 RMS(Int)= 0.01769942 New curvilinear step failed, DQL= 6.24D+00 SP=-2.82D-01. ITry= 5 IFail=1 DXMaxC= 2.97D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00183681 RMS(Int)= 0.01901312 Iteration 2 RMS(Cart)= 0.00039790 RMS(Int)= 0.01851249 Iteration 3 RMS(Cart)= 0.00037678 RMS(Int)= 0.01803731 Iteration 4 RMS(Cart)= 0.00035733 RMS(Int)= 0.01758531 Iteration 5 RMS(Cart)= 0.00033937 RMS(Int)= 0.01715439 Iteration 6 RMS(Cart)= 0.00032274 RMS(Int)= 0.01674260 Iteration 7 RMS(Cart)= 0.00030729 RMS(Int)= 0.01634808 Iteration 8 RMS(Cart)= 0.00029291 RMS(Int)= 0.01596902 Iteration 9 RMS(Cart)= 0.00027946 RMS(Int)= 0.01560353 Iteration 10 RMS(Cart)= 0.00026686 RMS(Int)= 0.01524955 Iteration 11 RMS(Cart)= 0.00025499 RMS(Int)= 0.01490455 Iteration 12 RMS(Cart)= 0.00007599 RMS(Int)= 0.01481317 Iteration 13 RMS(Cart)= 0.00007505 RMS(Int)= 0.01472263 Iteration 14 RMS(Cart)= 0.00007414 RMS(Int)= 0.01463286 Iteration 15 RMS(Cart)= 0.00007323 RMS(Int)= 0.01454380 Iteration 16 RMS(Cart)= 0.00007233 RMS(Int)= 0.01445541 Iteration 17 RMS(Cart)= 0.00007146 RMS(Int)= 0.01436757 Iteration 18 RMS(Cart)= 0.00007058 RMS(Int)= 0.01428019 Iteration 19 RMS(Cart)= 0.00006972 RMS(Int)= 0.01419314 Iteration 20 RMS(Cart)= 0.00006886 RMS(Int)= 0.01410624 Iteration 21 RMS(Cart)= 0.00006801 RMS(Int)= 0.01401924 Iteration 22 RMS(Cart)= 0.00006716 RMS(Int)= 0.01393178 Iteration 23 RMS(Cart)= 0.00006631 RMS(Int)= 0.01384326 Iteration 24 RMS(Cart)= 0.00006545 RMS(Int)= 0.01375267 New curvilinear step failed, DQL= 6.25D+00 SP=-2.78D-01. ITry= 6 IFail=1 DXMaxC= 3.02D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00146945 RMS(Int)= 0.01538082 Iteration 2 RMS(Cart)= 0.00025903 RMS(Int)= 0.01506286 Iteration 3 RMS(Cart)= 0.00024814 RMS(Int)= 0.01475821 Iteration 4 RMS(Cart)= 0.00023794 RMS(Int)= 0.01446600 Iteration 5 RMS(Cart)= 0.00022838 RMS(Int)= 0.01418541 Iteration 6 RMS(Cart)= 0.00021941 RMS(Int)= 0.01391571 Iteration 7 RMS(Cart)= 0.00021097 RMS(Int)= 0.01365623 Iteration 8 RMS(Cart)= 0.00020302 RMS(Int)= 0.01340634 Iteration 9 RMS(Cart)= 0.00019553 RMS(Int)= 0.01316546 Iteration 10 RMS(Cart)= 0.00018845 RMS(Int)= 0.01293306 Iteration 11 RMS(Cart)= 0.00018175 RMS(Int)= 0.01270863 Iteration 12 RMS(Cart)= 0.00017542 RMS(Int)= 0.01249172 Iteration 13 RMS(Cart)= 0.00016941 RMS(Int)= 0.01228189 Iteration 14 RMS(Cart)= 0.00016370 RMS(Int)= 0.01207871 Iteration 15 RMS(Cart)= 0.00015829 RMS(Int)= 0.01188180 Iteration 16 RMS(Cart)= 0.00015313 RMS(Int)= 0.01169078 Iteration 17 RMS(Cart)= 0.00014822 RMS(Int)= 0.01150527 Iteration 18 RMS(Cart)= 0.00014354 RMS(Int)= 0.01132493 Iteration 19 RMS(Cart)= 0.00013906 RMS(Int)= 0.01114938 Iteration 20 RMS(Cart)= 0.00013479 RMS(Int)= 0.01097824 Iteration 21 RMS(Cart)= 0.00013070 RMS(Int)= 0.01081113 Iteration 22 RMS(Cart)= 0.00012677 RMS(Int)= 0.01064758 Iteration 23 RMS(Cart)= 0.00012300 RMS(Int)= 0.01048707 Iteration 24 RMS(Cart)= 0.00003758 RMS(Int)= 0.01044207 Iteration 25 RMS(Cart)= 0.00003726 RMS(Int)= 0.01039739 Iteration 26 RMS(Cart)= 0.00003694 RMS(Int)= 0.01035300 Iteration 27 RMS(Cart)= 0.00003662 RMS(Int)= 0.01030891 Iteration 28 RMS(Cart)= 0.00003631 RMS(Int)= 0.01026509 Iteration 29 RMS(Cart)= 0.00003600 RMS(Int)= 0.01022153 Iteration 30 RMS(Cart)= 0.00003570 RMS(Int)= 0.01017823 Iteration 31 RMS(Cart)= 0.00003539 RMS(Int)= 0.01013515 Iteration 32 RMS(Cart)= 0.00003509 RMS(Int)= 0.01009228 Iteration 33 RMS(Cart)= 0.00003479 RMS(Int)= 0.01004960 Iteration 34 RMS(Cart)= 0.00003450 RMS(Int)= 0.01000707 Iteration 35 RMS(Cart)= 0.00003421 RMS(Int)= 0.00996466 Iteration 36 RMS(Cart)= 0.00003391 RMS(Int)= 0.00992233 Iteration 37 RMS(Cart)= 0.00003362 RMS(Int)= 0.00988000 Iteration 38 RMS(Cart)= 0.00003333 RMS(Int)= 0.00983761 Iteration 39 RMS(Cart)= 0.00003305 RMS(Int)= 0.00979504 Iteration 40 RMS(Cart)= 0.00003276 RMS(Int)= 0.00975212 New curvilinear step failed, DQL= 6.26D+00 SP=-2.74D-01. ITry= 7 IFail=1 DXMaxC= 3.05D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00110208 RMS(Int)= 0.01164557 Iteration 2 RMS(Cart)= 0.00014832 RMS(Int)= 0.01146629 Iteration 3 RMS(Cart)= 0.00014363 RMS(Int)= 0.01129270 Iteration 4 RMS(Cart)= 0.00013917 RMS(Int)= 0.01112452 Iteration 5 RMS(Cart)= 0.00013492 RMS(Int)= 0.01096149 Iteration 6 RMS(Cart)= 0.00013088 RMS(Int)= 0.01080337 Iteration 7 RMS(Cart)= 0.00012702 RMS(Int)= 0.01064994 Iteration 8 RMS(Cart)= 0.00012333 RMS(Int)= 0.01050097 Iteration 9 RMS(Cart)= 0.00011981 RMS(Int)= 0.01035627 Iteration 10 RMS(Cart)= 0.00011644 RMS(Int)= 0.01021565 Iteration 11 RMS(Cart)= 0.00011322 RMS(Int)= 0.01007893 Iteration 12 RMS(Cart)= 0.00011013 RMS(Int)= 0.00994595 Iteration 13 RMS(Cart)= 0.00010718 RMS(Int)= 0.00981654 Iteration 14 RMS(Cart)= 0.00010434 RMS(Int)= 0.00969057 Iteration 15 RMS(Cart)= 0.00010162 RMS(Int)= 0.00956788 Iteration 16 RMS(Cart)= 0.00009900 RMS(Int)= 0.00944836 Iteration 17 RMS(Cart)= 0.00009649 RMS(Int)= 0.00933186 Iteration 18 RMS(Cart)= 0.00009408 RMS(Int)= 0.00921828 Iteration 19 RMS(Cart)= 0.00009176 RMS(Int)= 0.00910751 Iteration 20 RMS(Cart)= 0.00008952 RMS(Int)= 0.00899942 Iteration 21 RMS(Cart)= 0.00008737 RMS(Int)= 0.00889394 Iteration 22 RMS(Cart)= 0.00008530 RMS(Int)= 0.00879095 Iteration 23 RMS(Cart)= 0.00008330 RMS(Int)= 0.00869036 Iteration 24 RMS(Cart)= 0.00008137 RMS(Int)= 0.00859210 Iteration 25 RMS(Cart)= 0.00007951 RMS(Int)= 0.00849608 Iteration 26 RMS(Cart)= 0.00007772 RMS(Int)= 0.00840221 Iteration 27 RMS(Cart)= 0.00007599 RMS(Int)= 0.00831043 Iteration 28 RMS(Cart)= 0.00007431 RMS(Int)= 0.00822066 Iteration 29 RMS(Cart)= 0.00007269 RMS(Int)= 0.00813283 Iteration 30 RMS(Cart)= 0.00007113 RMS(Int)= 0.00804688 Iteration 31 RMS(Cart)= 0.00006961 RMS(Int)= 0.00796275 Iteration 32 RMS(Cart)= 0.00006814 RMS(Int)= 0.00788037 Iteration 33 RMS(Cart)= 0.00006671 RMS(Int)= 0.00779969 Iteration 34 RMS(Cart)= 0.00006535 RMS(Int)= 0.00772066 Iteration 35 RMS(Cart)= 0.00006402 RMS(Int)= 0.00764321 Iteration 36 RMS(Cart)= 0.00006273 RMS(Int)= 0.00756730 Iteration 37 RMS(Cart)= 0.00006147 RMS(Int)= 0.00749289 Iteration 38 RMS(Cart)= 0.00006026 RMS(Int)= 0.00741992 Iteration 39 RMS(Cart)= 0.00005908 RMS(Int)= 0.00734835 Iteration 40 RMS(Cart)= 0.00005794 RMS(Int)= 0.00727813 Iteration 41 RMS(Cart)= 0.00005683 RMS(Int)= 0.00720923 Iteration 42 RMS(Cart)= 0.00005575 RMS(Int)= 0.00714161 Iteration 43 RMS(Cart)= 0.00005470 RMS(Int)= 0.00707522 Iteration 44 RMS(Cart)= 0.00005368 RMS(Int)= 0.00701003 Iteration 45 RMS(Cart)= 0.00005269 RMS(Int)= 0.00694600 Iteration 46 RMS(Cart)= 0.00005173 RMS(Int)= 0.00688310 Iteration 47 RMS(Cart)= 0.00005079 RMS(Int)= 0.00682129 Iteration 48 RMS(Cart)= 0.00004988 RMS(Int)= 0.00676053 Iteration 49 RMS(Cart)= 0.00004899 RMS(Int)= 0.00670081 Iteration 50 RMS(Cart)= 0.00004812 RMS(Int)= 0.00664207 Iteration 51 RMS(Cart)= 0.00004728 RMS(Int)= 0.00658430 Iteration 52 RMS(Cart)= 0.00004646 RMS(Int)= 0.00652747 Iteration 53 RMS(Cart)= 0.00004566 RMS(Int)= 0.00647153 Iteration 54 RMS(Cart)= 0.00004488 RMS(Int)= 0.00641646 Iteration 55 RMS(Cart)= 0.00004412 RMS(Int)= 0.00636224 Iteration 56 RMS(Cart)= 0.00004338 RMS(Int)= 0.00630882 Iteration 57 RMS(Cart)= 0.00004266 RMS(Int)= 0.00625618 Iteration 58 RMS(Cart)= 0.00004195 RMS(Int)= 0.00620429 Iteration 59 RMS(Cart)= 0.00004126 RMS(Int)= 0.00615311 Iteration 60 RMS(Cart)= 0.00004058 RMS(Int)= 0.00610261 Iteration 61 RMS(Cart)= 0.00003992 RMS(Int)= 0.00605274 Iteration 62 RMS(Cart)= 0.00003928 RMS(Int)= 0.00600347 Iteration 63 RMS(Cart)= 0.00001230 RMS(Int)= 0.00598880 Iteration 64 RMS(Cart)= 0.00001224 RMS(Int)= 0.00597420 Iteration 65 RMS(Cart)= 0.00001218 RMS(Int)= 0.00595966 Iteration 66 RMS(Cart)= 0.00001212 RMS(Int)= 0.00594518 Iteration 67 RMS(Cart)= 0.00001206 RMS(Int)= 0.00593076 Iteration 68 RMS(Cart)= 0.00001200 RMS(Int)= 0.00591641 Iteration 69 RMS(Cart)= 0.00001195 RMS(Int)= 0.00590211 Iteration 70 RMS(Cart)= 0.00001189 RMS(Int)= 0.00588787 Iteration 71 RMS(Cart)= 0.00001183 RMS(Int)= 0.00587368 Iteration 72 RMS(Cart)= 0.00001177 RMS(Int)= 0.00585955 Iteration 73 RMS(Cart)= 0.00001172 RMS(Int)= 0.00584548 Iteration 74 RMS(Cart)= 0.00001166 RMS(Int)= 0.00583146 Iteration 75 RMS(Cart)= 0.00001160 RMS(Int)= 0.00581749 Iteration 76 RMS(Cart)= 0.00001155 RMS(Int)= 0.00580357 Iteration 77 RMS(Cart)= 0.00001149 RMS(Int)= 0.00578970 Iteration 78 RMS(Cart)= 0.00001144 RMS(Int)= 0.00577588 Iteration 79 RMS(Cart)= 0.00001138 RMS(Int)= 0.00576210 Iteration 80 RMS(Cart)= 0.00001133 RMS(Int)= 0.00574837 Iteration 81 RMS(Cart)= 0.00001128 RMS(Int)= 0.00573467 Iteration 82 RMS(Cart)= 0.00001122 RMS(Int)= 0.00572102 Iteration 83 RMS(Cart)= 0.00001117 RMS(Int)= 0.00570740 Iteration 84 RMS(Cart)= 0.00001111 RMS(Int)= 0.00569381 Iteration 85 RMS(Cart)= 0.00001106 RMS(Int)= 0.00568025 Iteration 86 RMS(Cart)= 0.00001101 RMS(Int)= 0.00566671 Iteration 87 RMS(Cart)= 0.00001096 RMS(Int)= 0.00565318 Iteration 88 RMS(Cart)= 0.00001090 RMS(Int)= 0.00563967 Iteration 89 RMS(Cart)= 0.00001085 RMS(Int)= 0.00562616 Iteration 90 RMS(Cart)= 0.00001080 RMS(Int)= 0.00561264 Iteration 91 RMS(Cart)= 0.00001075 RMS(Int)= 0.00559910 New curvilinear step failed, DQL= 6.27D+00 SP=-2.70D-01. ITry= 8 IFail=1 DXMaxC= 3.09D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00073472 RMS(Int)= 0.00782747 Iteration 2 RMS(Cart)= 0.00006944 RMS(Int)= 0.00774418 Iteration 3 RMS(Cart)= 0.00006786 RMS(Int)= 0.00766278 Iteration 4 RMS(Cart)= 0.00006634 RMS(Int)= 0.00758322 Iteration 5 RMS(Cart)= 0.00006487 RMS(Int)= 0.00750542 Iteration 6 RMS(Cart)= 0.00006346 RMS(Int)= 0.00742933 Iteration 7 RMS(Cart)= 0.00006209 RMS(Int)= 0.00735488 Iteration 8 RMS(Cart)= 0.00006077 RMS(Int)= 0.00728202 Iteration 9 RMS(Cart)= 0.00005950 RMS(Int)= 0.00721069 Iteration 10 RMS(Cart)= 0.00005826 RMS(Int)= 0.00714085 Iteration 11 RMS(Cart)= 0.00005707 RMS(Int)= 0.00707245 Iteration 12 RMS(Cart)= 0.00005591 RMS(Int)= 0.00700543 Iteration 13 RMS(Cart)= 0.00005480 RMS(Int)= 0.00693976 Iteration 14 RMS(Cart)= 0.00005371 RMS(Int)= 0.00687539 Iteration 15 RMS(Cart)= 0.00005266 RMS(Int)= 0.00681228 Iteration 16 RMS(Cart)= 0.00005165 RMS(Int)= 0.00675039 Iteration 17 RMS(Cart)= 0.00005066 RMS(Int)= 0.00668969 Iteration 18 RMS(Cart)= 0.00004970 RMS(Int)= 0.00663014 Iteration 19 RMS(Cart)= 0.00004878 RMS(Int)= 0.00657171 Iteration 20 RMS(Cart)= 0.00004787 RMS(Int)= 0.00651436 Iteration 21 RMS(Cart)= 0.00004700 RMS(Int)= 0.00645806 Iteration 22 RMS(Cart)= 0.00004615 RMS(Int)= 0.00640278 Iteration 23 RMS(Cart)= 0.00004532 RMS(Int)= 0.00634849 Iteration 24 RMS(Cart)= 0.00004452 RMS(Int)= 0.00629517 Iteration 25 RMS(Cart)= 0.00004374 RMS(Int)= 0.00624279 Iteration 26 RMS(Cart)= 0.00004298 RMS(Int)= 0.00619131 Iteration 27 RMS(Cart)= 0.00004224 RMS(Int)= 0.00614073 Iteration 28 RMS(Cart)= 0.00004152 RMS(Int)= 0.00609101 Iteration 29 RMS(Cart)= 0.00004082 RMS(Int)= 0.00604213 Iteration 30 RMS(Cart)= 0.00004014 RMS(Int)= 0.00599407 Iteration 31 RMS(Cart)= 0.00003948 RMS(Int)= 0.00594680 Iteration 32 RMS(Cart)= 0.00003883 RMS(Int)= 0.00590032 Iteration 33 RMS(Cart)= 0.00003820 RMS(Int)= 0.00585458 Iteration 34 RMS(Cart)= 0.00003758 RMS(Int)= 0.00580959 Iteration 35 RMS(Cart)= 0.00003699 RMS(Int)= 0.00576532 Iteration 36 RMS(Cart)= 0.00003640 RMS(Int)= 0.00572174 Iteration 37 RMS(Cart)= 0.00003583 RMS(Int)= 0.00567886 Iteration 38 RMS(Cart)= 0.00003527 RMS(Int)= 0.00563663 Iteration 39 RMS(Cart)= 0.00003473 RMS(Int)= 0.00559506 Iteration 40 RMS(Cart)= 0.00003420 RMS(Int)= 0.00555413 Iteration 41 RMS(Cart)= 0.00003368 RMS(Int)= 0.00551382 Iteration 42 RMS(Cart)= 0.00003318 RMS(Int)= 0.00547411 Iteration 43 RMS(Cart)= 0.00003269 RMS(Int)= 0.00543499 Iteration 44 RMS(Cart)= 0.00003220 RMS(Int)= 0.00539646 Iteration 45 RMS(Cart)= 0.00003173 RMS(Int)= 0.00535849 Iteration 46 RMS(Cart)= 0.00003127 RMS(Int)= 0.00532107 Iteration 47 RMS(Cart)= 0.00003082 RMS(Int)= 0.00528419 Iteration 48 RMS(Cart)= 0.00003038 RMS(Int)= 0.00524784 Iteration 49 RMS(Cart)= 0.00002995 RMS(Int)= 0.00521200 Iteration 50 RMS(Cart)= 0.00002953 RMS(Int)= 0.00517667 Iteration 51 RMS(Cart)= 0.00002912 RMS(Int)= 0.00514184 Iteration 52 RMS(Cart)= 0.00002871 RMS(Int)= 0.00510748 Iteration 53 RMS(Cart)= 0.00002832 RMS(Int)= 0.00507360 Iteration 54 RMS(Cart)= 0.00002793 RMS(Int)= 0.00504019 Iteration 55 RMS(Cart)= 0.00002756 RMS(Int)= 0.00500722 Iteration 56 RMS(Cart)= 0.00002719 RMS(Int)= 0.00497470 Iteration 57 RMS(Cart)= 0.00002682 RMS(Int)= 0.00494262 Iteration 58 RMS(Cart)= 0.00002647 RMS(Int)= 0.00491096 Iteration 59 RMS(Cart)= 0.00002612 RMS(Int)= 0.00487972 Iteration 60 RMS(Cart)= 0.00002578 RMS(Int)= 0.00484889 Iteration 61 RMS(Cart)= 0.00002545 RMS(Int)= 0.00481845 Iteration 62 RMS(Cart)= 0.00002512 RMS(Int)= 0.00478841 Iteration 63 RMS(Cart)= 0.00002480 RMS(Int)= 0.00475876 Iteration 64 RMS(Cart)= 0.00002448 RMS(Int)= 0.00472948 Iteration 65 RMS(Cart)= 0.00002417 RMS(Int)= 0.00470057 Iteration 66 RMS(Cart)= 0.00002387 RMS(Int)= 0.00467202 Iteration 67 RMS(Cart)= 0.00002358 RMS(Int)= 0.00464383 Iteration 68 RMS(Cart)= 0.00002328 RMS(Int)= 0.00461599 Iteration 69 RMS(Cart)= 0.00002300 RMS(Int)= 0.00458849 Iteration 70 RMS(Cart)= 0.00002272 RMS(Int)= 0.00456132 Iteration 71 RMS(Cart)= 0.00002244 RMS(Int)= 0.00453448 Iteration 72 RMS(Cart)= 0.00002217 RMS(Int)= 0.00450797 Iteration 73 RMS(Cart)= 0.00002191 RMS(Int)= 0.00448178 Iteration 74 RMS(Cart)= 0.00002165 RMS(Int)= 0.00445589 Iteration 75 RMS(Cart)= 0.00002139 RMS(Int)= 0.00443032 Iteration 76 RMS(Cart)= 0.00002114 RMS(Int)= 0.00440504 Iteration 77 RMS(Cart)= 0.00002090 RMS(Int)= 0.00438006 Iteration 78 RMS(Cart)= 0.00002065 RMS(Int)= 0.00435537 Iteration 79 RMS(Cart)= 0.00002042 RMS(Int)= 0.00433096 Iteration 80 RMS(Cart)= 0.00002018 RMS(Int)= 0.00430683 Iteration 81 RMS(Cart)= 0.00001995 RMS(Int)= 0.00428297 Iteration 82 RMS(Cart)= 0.00001973 RMS(Int)= 0.00425939 Iteration 83 RMS(Cart)= 0.00001951 RMS(Int)= 0.00423607 Iteration 84 RMS(Cart)= 0.00001929 RMS(Int)= 0.00421301 Iteration 85 RMS(Cart)= 0.00001908 RMS(Int)= 0.00419021 Iteration 86 RMS(Cart)= 0.00001887 RMS(Int)= 0.00416766 Iteration 87 RMS(Cart)= 0.00001866 RMS(Int)= 0.00414536 Iteration 88 RMS(Cart)= 0.00001846 RMS(Int)= 0.00412330 Iteration 89 RMS(Cart)= 0.00001826 RMS(Int)= 0.00410148 Iteration 90 RMS(Cart)= 0.00001806 RMS(Int)= 0.00407989 Iteration 91 RMS(Cart)= 0.00001787 RMS(Int)= 0.00405854 Iteration 92 RMS(Cart)= 0.00001768 RMS(Int)= 0.00403741 Iteration 93 RMS(Cart)= 0.00001749 RMS(Int)= 0.00401651 Iteration 94 RMS(Cart)= 0.00001731 RMS(Int)= 0.00399583 Iteration 95 RMS(Cart)= 0.00001712 RMS(Int)= 0.00397537 Iteration 96 RMS(Cart)= 0.00001695 RMS(Int)= 0.00395512 Iteration 97 RMS(Cart)= 0.00001677 RMS(Int)= 0.00393508 Iteration 98 RMS(Cart)= 0.00001660 RMS(Int)= 0.00391524 Iteration 99 RMS(Cart)= 0.00001643 RMS(Int)= 0.00389561 Iteration100 RMS(Cart)= 0.00001626 RMS(Int)= 0.00387618 New curvilinear step not converged. ITry= 9 IFail=1 DXMaxC= 2.05D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00144134 RMS(Int)= 0.00222940 Iteration 2 RMS(Cart)= 0.00118682 RMS(Int)= 0.00076641 Iteration 3 RMS(Cart)= 0.00081949 RMS(Int)= 0.00015033 Iteration 4 RMS(Cart)= 0.00021043 RMS(Int)= 0.00000150 Iteration 5 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000034 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 ITry=10 IFail=0 DXMaxC= 1.86D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54505 0.00012 0.00000 -0.00017 -0.00002 2.54503 R2 2.75615 0.00007 0.00000 -0.00036 -0.00004 2.75612 R3 2.05662 0.00002 0.00000 0.00006 0.00001 2.05663 R4 2.78494 0.00003 0.00000 0.00006 0.00001 2.78495 R5 2.05871 0.00001 0.00000 -0.00008 -0.00001 2.05870 R6 2.81015 -0.00024 0.00000 0.00023 0.00002 2.81017 R7 2.53696 0.00095 0.00000 -0.00011 -0.00001 2.53695 R8 2.78499 -0.00002 0.00000 0.00014 0.00001 2.78501 R9 2.53800 -0.00012 0.00000 -0.00001 0.00000 2.53800 R10 2.54518 0.00005 0.00000 -0.00017 -0.00002 2.54517 R11 2.05926 0.00001 0.00000 0.00005 0.00000 2.05926 R12 2.05617 0.00002 0.00000 0.00005 0.00000 2.05617 R13 2.65763 0.00048 0.00000 0.00016 0.00002 2.65765 R14 6.21760 -0.00010 0.00000 0.02261 0.00226 6.21986 R15 2.65438 0.00004 0.00000 -0.00017 -0.00002 2.65436 R16 2.03763 0.00008 0.00000 0.00041 0.00004 2.03767 R17 2.05405 -0.00015 0.00000 -0.00037 -0.00004 2.05401 R18 2.04753 -0.00015 0.00000 0.00018 0.00002 2.04755 R19 2.03711 -0.00007 0.00000 -0.00017 -0.00002 2.03709 A1 2.10606 0.00002 0.00000 0.00032 0.00003 2.10609 A2 2.12991 0.00000 0.00000 -0.00014 -0.00001 2.12990 A3 2.04721 -0.00001 0.00000 -0.00018 -0.00002 2.04719 A4 2.13042 -0.00012 0.00000 0.00048 0.00005 2.13047 A5 2.12175 0.00006 0.00000 -0.00033 -0.00003 2.12172 A6 2.03097 0.00006 0.00000 -0.00014 -0.00001 2.03095 A7 2.04158 0.00008 0.00000 0.00164 0.00016 2.04174 A8 2.10086 0.00038 0.00000 -0.00031 -0.00003 2.10083 A9 2.14052 -0.00046 0.00000 -0.00123 -0.00012 2.14040 A10 2.04126 0.00013 0.00000 0.00104 0.00010 2.04136 A11 2.14312 -0.00080 0.00000 -0.00051 -0.00005 2.14307 A12 2.09879 0.00068 0.00000 -0.00053 -0.00005 2.09874 A13 2.13100 -0.00010 0.00000 0.00077 0.00008 2.13108 A14 2.03051 0.00006 0.00000 -0.00035 -0.00003 2.03048 A15 2.12162 0.00005 0.00000 -0.00040 -0.00004 2.12158 A16 2.10497 0.00003 0.00000 0.00037 0.00004 2.10501 A17 2.04772 -0.00001 0.00000 -0.00016 -0.00002 2.04770 A18 2.13050 -0.00002 0.00000 -0.00021 -0.00002 2.13048 A19 3.13191 0.00038 0.00000 0.05700 0.00570 3.13761 A20 2.40897 0.00071 0.00000 0.00012 0.00001 2.40898 A21 2.07088 0.00031 0.00000 -0.00419 -0.00042 2.07046 A22 2.15624 0.00002 0.00000 -0.00132 -0.00013 2.15611 A23 2.15052 0.00014 0.00000 0.00379 0.00038 2.15090 A24 2.01816 -0.00017 0.00000 0.00101 0.00010 2.01826 A25 0.25918 -0.00060 0.00000 0.01820 0.00182 0.26100 A26 1.97631 -0.00016 0.00000 -0.00244 -0.00024 1.97607 A27 2.14662 0.00007 0.00000 0.00003 0.00000 2.14662 A28 2.15639 0.00005 0.00000 0.00003 0.00000 2.15640 A29 1.98017 -0.00012 0.00000 -0.00006 -0.00001 1.98016 D1 0.00676 0.00006 0.00000 -0.00151 -0.00015 0.00661 D2 3.13761 0.00019 0.00000 0.00059 0.00006 3.13767 D3 -3.13317 -0.00004 0.00000 -0.00183 -0.00018 -3.13335 D4 -0.00231 0.00008 0.00000 0.00027 0.00003 -0.00229 D5 0.04918 -0.00009 0.00000 -0.01023 -0.00102 0.04816 D6 -3.09248 -0.00007 0.00000 -0.01019 -0.00102 -3.09350 D7 -3.09400 0.00001 0.00000 -0.00993 -0.00099 -3.09500 D8 0.04752 0.00002 0.00000 -0.00989 -0.00099 0.04654 D9 -0.11438 0.00010 0.00000 0.02390 0.00239 -0.11199 D10 3.00496 0.00038 0.00000 0.02857 0.00286 3.00782 D11 3.03742 -0.00003 0.00000 0.02190 0.00219 3.03961 D12 -0.12642 0.00026 0.00000 0.02657 0.00266 -0.12376 D13 0.16383 -0.00020 0.00000 -0.03414 -0.00341 0.16042 D14 -2.97276 -0.00019 0.00000 -0.03472 -0.00347 -2.97623 D15 -2.95496 -0.00050 0.00000 -0.03894 -0.00389 -2.95885 D16 0.19163 -0.00050 0.00000 -0.03952 -0.00395 0.18768 D17 -3.13732 -0.00041 0.00000 -0.00240 -0.00024 -3.13756 D18 0.00683 0.00000 0.00000 -0.00072 -0.00007 0.00676 D19 -0.01928 -0.00010 0.00000 0.00258 0.00026 -0.01902 D20 3.12487 0.00031 0.00000 0.00426 0.00043 3.12530 D21 -0.11778 0.00019 0.00000 0.02447 0.00245 -0.11533 D22 3.03451 0.00009 0.00000 0.02227 0.00223 3.03674 D23 3.01895 0.00018 0.00000 0.02504 0.00250 3.02146 D24 -0.11194 0.00008 0.00000 0.02283 0.00228 -0.10966 D25 0.31858 -0.00081 0.00000 0.01411 0.00141 0.32000 D26 -3.12844 -0.00021 0.00000 -0.00341 -0.00034 -3.12878 D27 0.03062 -0.00017 0.00000 -0.00524 -0.00052 0.03009 D28 -2.81785 -0.00079 0.00000 0.01351 0.00135 -2.81650 D29 0.01831 -0.00019 0.00000 -0.00401 -0.00040 0.01791 D30 -3.10582 -0.00016 0.00000 -0.00585 -0.00058 -3.10640 D31 0.01031 -0.00005 0.00000 -0.00207 -0.00021 0.01010 D32 -3.13121 -0.00007 0.00000 -0.00211 -0.00021 -3.13143 D33 3.14065 0.00006 0.00000 0.00025 0.00003 3.14068 D34 -0.00087 0.00004 0.00000 0.00021 0.00002 -0.00085 D35 0.56115 0.00002 0.00000 0.02615 0.00261 0.56376 D36 -2.79233 0.00023 0.00000 -0.23451 -0.02345 -2.81578 D37 0.63096 -0.00035 0.00000 -0.21803 -0.02180 0.60916 D38 -0.83731 0.00013 0.00000 -0.22022 -0.02202 -0.85933 Item Value Threshold Converged? Maximum Force 0.000951 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.018623 0.001800 NO RMS Displacement 0.003659 0.001200 NO Predicted change in Energy=-7.089345D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092645 1.569436 0.740442 2 6 0 -1.817928 1.160618 0.887962 3 6 0 -0.690855 2.109540 0.921694 4 6 0 -1.001188 3.536083 0.638725 5 6 0 -2.425267 3.906620 0.557017 6 6 0 -3.407810 2.986361 0.598517 7 1 0 -3.925256 0.868793 0.723154 8 1 0 -1.566316 0.106462 0.998758 9 1 0 -2.643057 4.969025 0.450540 10 1 0 -4.458675 3.259745 0.528814 11 8 0 3.004154 3.472317 -0.270326 12 16 0 4.310607 3.053087 -0.579020 13 8 0 5.617197 3.281396 -0.116764 14 6 0 -0.048768 4.465180 0.455799 15 1 0 -0.259987 5.504553 0.261384 16 1 0 1.014438 4.240017 0.473781 17 6 0 0.546219 1.683610 1.222574 18 1 0 1.404098 2.344225 1.263120 19 1 0 0.785070 0.656087 1.444364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346773 0.000000 3 C 2.468432 1.473731 0.000000 4 C 2.872671 2.524285 1.487079 0.000000 5 C 2.437512 2.831768 2.524019 1.473762 0.000000 6 C 1.458475 2.438205 2.873170 2.468935 1.346844 7 H 1.088320 2.133812 3.469902 3.958754 3.392043 8 H 2.129953 1.089417 2.187394 3.494466 3.920986 9 H 3.441421 3.921243 3.494243 2.187343 1.089714 10 H 2.183567 3.392472 3.959014 3.470253 2.134009 11 O 6.466340 5.471568 4.114749 4.107701 5.509240 12 S 7.664877 6.579697 5.306321 5.470956 6.884119 13 O 8.917788 7.796682 6.499473 6.666232 8.094819 14 C 4.210883 3.773171 2.485633 1.343051 2.443354 15 H 4.872226 4.657204 3.485366 2.136970 2.707254 16 H 4.906245 4.204348 2.765427 2.141374 3.456827 17 C 3.672440 2.444315 1.342497 2.483345 3.770208 18 H 4.592840 3.452987 2.135527 2.756047 4.195675 19 H 4.045539 2.709194 2.136367 3.483410 4.653988 6 7 8 9 10 6 C 0.000000 7 H 2.183433 0.000000 8 H 3.441673 2.494334 0.000000 9 H 2.130188 4.304678 5.010433 0.000000 10 H 1.088078 2.457428 4.304623 2.494842 0.000000 11 O 6.488784 7.468739 5.816249 5.886490 7.508503 12 S 7.808009 8.619526 6.760933 7.285894 8.841397 13 O 9.058113 9.878487 7.932683 8.449954 10.096555 14 C 3.672932 5.294585 4.647169 2.642768 4.572273 15 H 4.045212 5.927706 5.602643 2.449815 4.768612 16 H 4.598205 5.985643 4.901242 3.729513 5.560480 17 C 4.209626 4.572465 2.645807 4.643433 5.292870 18 H 4.899846 5.556120 3.728382 4.891761 5.979087 19 H 4.870921 4.769964 2.455538 5.598319 5.925717 11 12 13 14 15 11 O 0.000000 12 S 1.406366 0.000000 13 O 2.624505 1.404629 0.000000 14 C 3.291408 4.697766 5.816557 0.000000 15 H 3.881664 5.254169 6.294975 1.078290 0.000000 16 H 2.258766 3.658131 4.738468 1.086936 1.807851 17 C 3.386689 4.392246 5.482842 2.946028 4.021624 18 H 2.486811 3.513369 4.531288 2.694631 3.709492 19 H 3.974374 4.719015 5.716539 4.022652 5.098942 16 17 18 19 16 H 0.000000 17 C 2.704651 0.000000 18 H 2.090196 1.083518 0.000000 19 H 3.720107 1.077982 1.807168 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 -3.861047 -0.900129 -0.344150 2 6 0 -2.667537 -1.478222 -0.109328 3 6 0 -1.473822 -0.691331 0.248064 4 6 0 -1.601711 0.789370 0.197359 5 6 0 -2.955737 1.336724 -0.000107 6 6 0 -4.015855 0.547660 -0.259942 7 1 0 -4.744006 -1.482385 -0.600671 8 1 0 -2.536285 -2.558287 -0.164656 9 1 0 -3.053578 2.420058 0.065400 10 1 0 -5.013613 0.953129 -0.414827 11 8 0 2.470708 0.401220 -0.174054 12 16 0 3.763211 -0.112956 -0.381230 13 8 0 5.000885 -0.125540 0.282839 14 6 0 -0.549088 1.614848 0.317177 15 1 0 -0.629388 2.689886 0.293633 16 1 0 0.473167 1.263888 0.432296 17 6 0 -0.342082 -1.307828 0.624090 18 1 0 0.558452 -0.771724 0.899122 19 1 0 -0.237596 -2.379269 0.680121 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8382626 0.3050871 0.2809812 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 307.6631102997 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000534 -0.000025 -0.000038 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146796189466E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9996 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 -0.000070019 0.000047551 -0.000021991 2 6 0.000056938 -0.000093908 0.000112581 3 6 -0.001053234 0.000299910 0.000131366 4 6 -0.000380243 0.000412636 0.000256072 5 6 0.000002904 -0.000033489 -0.000021861 6 6 0.000018865 -0.000023185 0.000030699 7 1 -0.000016743 -0.000007818 0.000005797 8 1 0.000007262 -0.000013172 -0.000024758 9 1 -0.000008784 0.000010129 -0.000035022 10 1 -0.000017937 0.000006522 -0.000010863 11 8 -0.000385799 -0.000021614 0.001060949 12 16 0.000306039 0.000233328 -0.000225167 13 8 0.000137124 -0.000167966 -0.000168424 14 6 0.000157435 -0.000918861 -0.000294172 15 1 0.000203635 0.000109861 -0.000099602 16 1 -0.000092015 0.000280678 -0.000214850 17 6 0.001044144 0.000033615 -0.000041081 18 1 -0.000007455 -0.000209925 -0.000268543 19 1 0.000097882 0.000055708 -0.000171129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060949 RMS 0.000313126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000975994 RMS 0.000280377 Search for a saddle point. Step number 66 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 53 54 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00012 0.00037 0.00128 0.00374 0.00822 Eigenvalues --- 0.01017 0.01778 0.01889 0.02124 0.02305 Eigenvalues --- 0.02343 0.02697 0.02951 0.03019 0.03896 Eigenvalues --- 0.04112 0.04778 0.06877 0.07209 0.09218 Eigenvalues --- 0.10343 0.10659 0.10942 0.11146 0.11201 Eigenvalues --- 0.11636 0.14014 0.14845 0.14924 0.16572 Eigenvalues --- 0.17107 0.22508 0.26129 0.26266 0.26485 Eigenvalues --- 0.26672 0.27476 0.27627 0.27821 0.28066 Eigenvalues --- 0.37857 0.40154 0.40539 0.43863 0.45921 Eigenvalues --- 0.51231 0.63924 0.66252 0.69654 0.73636 Eigenvalues --- 2.24442 Eigenvectors required to have negative eigenvalues: D35 D37 D38 D36 A19 1 -0.89795 0.23346 0.23196 0.23016 0.15807 D16 D15 D14 R14 D13 1 0.03234 0.02962 0.02809 -0.02700 0.02536 RFO step: Lambda0=5.776804646D-06 Lambda=-1.02983516D-04. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 6.12D+00 SP=-5.17D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.13D+00 SP=-5.26D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.13D+00 SP=-5.34D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.14D+00 SP=-5.42D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.15D+00 SP=-5.48D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.17D+00 SP=-5.51D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.19D+00 SP=-2.31D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00193495 RMS(Int)= 0.01351685 New curvilinear step failed, DQL= 6.22D+00 SP=-4.85D-01. ITry= 8 IFail=1 DXMaxC= 1.25D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00128997 RMS(Int)= 0.00789508 New curvilinear step failed, DQL= 6.24D+00 SP=-5.62D-01. ITry= 9 IFail=1 DXMaxC= 8.32D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00064498 RMS(Int)= 0.00395182 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00395052 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00394923 Iteration 4 RMS(Cart)= 0.00000190 RMS(Int)= 0.00394794 Iteration 5 RMS(Cart)= 0.00000190 RMS(Int)= 0.00394665 Iteration 6 RMS(Cart)= 0.00000190 RMS(Int)= 0.00394536 Iteration 7 RMS(Cart)= 0.00000190 RMS(Int)= 0.00394407 Iteration 8 RMS(Cart)= 0.00000189 RMS(Int)= 0.00394278 Iteration 9 RMS(Cart)= 0.00000189 RMS(Int)= 0.00394149 Iteration 10 RMS(Cart)= 0.00000189 RMS(Int)= 0.00394021 Iteration 11 RMS(Cart)= 0.00000189 RMS(Int)= 0.00393892 Iteration 12 RMS(Cart)= 0.00000189 RMS(Int)= 0.00393764 Iteration 13 RMS(Cart)= 0.00000189 RMS(Int)= 0.00393635 Iteration 14 RMS(Cart)= 0.00000189 RMS(Int)= 0.00393507 Iteration 15 RMS(Cart)= 0.00000188 RMS(Int)= 0.00393379 Iteration 16 RMS(Cart)= 0.00000188 RMS(Int)= 0.00393251 Iteration 17 RMS(Cart)= 0.00000188 RMS(Int)= 0.00393123 Iteration 18 RMS(Cart)= 0.00000188 RMS(Int)= 0.00392995 Iteration 19 RMS(Cart)= 0.00000188 RMS(Int)= 0.00392867 Iteration 20 RMS(Cart)= 0.00000188 RMS(Int)= 0.00392739 Iteration 21 RMS(Cart)= 0.00000188 RMS(Int)= 0.00392611 Iteration 22 RMS(Cart)= 0.00000188 RMS(Int)= 0.00392484 Iteration 23 RMS(Cart)= 0.00000187 RMS(Int)= 0.00392356 Iteration 24 RMS(Cart)= 0.00000187 RMS(Int)= 0.00392229 Iteration 25 RMS(Cart)= 0.00000187 RMS(Int)= 0.00392102 Iteration 26 RMS(Cart)= 0.00000187 RMS(Int)= 0.00391974 Iteration 27 RMS(Cart)= 0.00000187 RMS(Int)= 0.00391847 Iteration 28 RMS(Cart)= 0.00000187 RMS(Int)= 0.00391720 Iteration 29 RMS(Cart)= 0.00000187 RMS(Int)= 0.00391593 Iteration 30 RMS(Cart)= 0.00000187 RMS(Int)= 0.00391466 Iteration 31 RMS(Cart)= 0.00000186 RMS(Int)= 0.00391339 Iteration 32 RMS(Cart)= 0.00000186 RMS(Int)= 0.00391213 Iteration 33 RMS(Cart)= 0.00000186 RMS(Int)= 0.00391086 Iteration 34 RMS(Cart)= 0.00000186 RMS(Int)= 0.00390960 Iteration 35 RMS(Cart)= 0.00000186 RMS(Int)= 0.00390833 Iteration 36 RMS(Cart)= 0.00000186 RMS(Int)= 0.00390707 Iteration 37 RMS(Cart)= 0.00000186 RMS(Int)= 0.00390580 Iteration 38 RMS(Cart)= 0.00000186 RMS(Int)= 0.00390454 Iteration 39 RMS(Cart)= 0.00000185 RMS(Int)= 0.00390328 Iteration 40 RMS(Cart)= 0.00000185 RMS(Int)= 0.00390202 Iteration 41 RMS(Cart)= 0.00000185 RMS(Int)= 0.00390076 Iteration 42 RMS(Cart)= 0.00000185 RMS(Int)= 0.00389950 Iteration 43 RMS(Cart)= 0.00000185 RMS(Int)= 0.00389825 Iteration 44 RMS(Cart)= 0.00000185 RMS(Int)= 0.00389699 Iteration 45 RMS(Cart)= 0.00000185 RMS(Int)= 0.00389573 Iteration 46 RMS(Cart)= 0.00000185 RMS(Int)= 0.00389448 Iteration 47 RMS(Cart)= 0.00000184 RMS(Int)= 0.00389322 Iteration 48 RMS(Cart)= 0.00000184 RMS(Int)= 0.00389197 Iteration 49 RMS(Cart)= 0.00000184 RMS(Int)= 0.00389072 Iteration 50 RMS(Cart)= 0.00000184 RMS(Int)= 0.00388947 Iteration 51 RMS(Cart)= 0.00000184 RMS(Int)= 0.00388822 Iteration 52 RMS(Cart)= 0.00000184 RMS(Int)= 0.00388697 Iteration 53 RMS(Cart)= 0.00000184 RMS(Int)= 0.00388572 Iteration 54 RMS(Cart)= 0.00000184 RMS(Int)= 0.00388447 Iteration 55 RMS(Cart)= 0.00000183 RMS(Int)= 0.00388322 Iteration 56 RMS(Cart)= 0.00000183 RMS(Int)= 0.00388198 Iteration 57 RMS(Cart)= 0.00000183 RMS(Int)= 0.00388073 Iteration 58 RMS(Cart)= 0.00000183 RMS(Int)= 0.00387949 Iteration 59 RMS(Cart)= 0.00000183 RMS(Int)= 0.00387824 Iteration 60 RMS(Cart)= 0.00000183 RMS(Int)= 0.00387700 Iteration 61 RMS(Cart)= 0.00000183 RMS(Int)= 0.00387576 Iteration 62 RMS(Cart)= 0.00000183 RMS(Int)= 0.00387451 Iteration 63 RMS(Cart)= 0.00000182 RMS(Int)= 0.00387327 Iteration 64 RMS(Cart)= 0.00000182 RMS(Int)= 0.00387203 Iteration 65 RMS(Cart)= 0.00000182 RMS(Int)= 0.00387080 Iteration 66 RMS(Cart)= 0.00000182 RMS(Int)= 0.00386956 Iteration 67 RMS(Cart)= 0.00000182 RMS(Int)= 0.00386832 Iteration 68 RMS(Cart)= 0.00000182 RMS(Int)= 0.00386708 Iteration 69 RMS(Cart)= 0.00000182 RMS(Int)= 0.00386585 Iteration 70 RMS(Cart)= 0.00000182 RMS(Int)= 0.00386461 Iteration 71 RMS(Cart)= 0.00000181 RMS(Int)= 0.00386338 Iteration 72 RMS(Cart)= 0.00000181 RMS(Int)= 0.00386215 Iteration 73 RMS(Cart)= 0.00000181 RMS(Int)= 0.00386092 Iteration 74 RMS(Cart)= 0.00000181 RMS(Int)= 0.00385968 Iteration 75 RMS(Cart)= 0.00000181 RMS(Int)= 0.00385845 Iteration 76 RMS(Cart)= 0.00000181 RMS(Int)= 0.00385722 Iteration 77 RMS(Cart)= 0.00000181 RMS(Int)= 0.00385600 Iteration 78 RMS(Cart)= 0.00000181 RMS(Int)= 0.00385477 Iteration 79 RMS(Cart)= 0.00000180 RMS(Int)= 0.00385354 Iteration 80 RMS(Cart)= 0.00000180 RMS(Int)= 0.00385231 Iteration 81 RMS(Cart)= 0.00000180 RMS(Int)= 0.00385109 Iteration 82 RMS(Cart)= 0.00000180 RMS(Int)= 0.00384986 Iteration 83 RMS(Cart)= 0.00000180 RMS(Int)= 0.00384864 Iteration 84 RMS(Cart)= 0.00000180 RMS(Int)= 0.00384742 Iteration 85 RMS(Cart)= 0.00000180 RMS(Int)= 0.00384620 Iteration 86 RMS(Cart)= 0.00000180 RMS(Int)= 0.00384497 Iteration 87 RMS(Cart)= 0.00000179 RMS(Int)= 0.00384375 Iteration 88 RMS(Cart)= 0.00000179 RMS(Int)= 0.00384253 Iteration 89 RMS(Cart)= 0.00000179 RMS(Int)= 0.00384131 Iteration 90 RMS(Cart)= 0.00000179 RMS(Int)= 0.00384010 Iteration 91 RMS(Cart)= 0.00000179 RMS(Int)= 0.00383888 Iteration 92 RMS(Cart)= 0.00000179 RMS(Int)= 0.00383766 Iteration 93 RMS(Cart)= 0.00000179 RMS(Int)= 0.00383645 Iteration 94 RMS(Cart)= 0.00000179 RMS(Int)= 0.00383523 Iteration 95 RMS(Cart)= 0.00000178 RMS(Int)= 0.00383402 Iteration 96 RMS(Cart)= 0.00000178 RMS(Int)= 0.00383281 Iteration 97 RMS(Cart)= 0.00000178 RMS(Int)= 0.00383159 Iteration 98 RMS(Cart)= 0.00000178 RMS(Int)= 0.00383038 Iteration 99 RMS(Cart)= 0.00000178 RMS(Int)= 0.00382917 Iteration100 RMS(Cart)= 0.00000178 RMS(Int)= 0.00382796 New curvilinear step not converged. ITry=10 IFail=1 DXMaxC= 5.33D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.01289968 RMS(Int)= 0.66949991 XScale= 0.06545933 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00257994 RMS(Int)= 0.66943925 XScale= 0.06550225 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00051599 RMS(Int)= 0.04363382 XScale=121.09454039 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00051599 RMS(Int)= 0.04325801 XScale= 52.97976288 RedQX1 iteration 3 Try 3 RMS(Cart)= 0.00051599 RMS(Int)= 0.04283679 XScale= 21.88858899 RedQX1 iteration 3 Try 4 RMS(Cart)= 0.00051596 RMS(Int)= 0.04667654 XScale= 1.91804869 RedQX1 iteration 3 Try 5 RMS(Cart)= 0.00051513 RMS(Int)= 0.67042895 XScale= 0.06540567 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00049865 RMS(Int)= 0.67028205 XScale= 0.06542005 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00009973 RMS(Int)= 0.60993616 XScale= 0.07188710 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00001995 RMS(Int)= 0.05090206 XScale= 1.39102817 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00001993 RMS(Int)= 0.06299707 XScale= 0.87850479 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00001993 RMS(Int)= 0.06299024 XScale= 0.87866691 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000399 RMS(Int)= 0.05234394 XScale= 1.28779264 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00000398 RMS(Int)= 0.05412918 XScale= 1.18512261 RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.05636800 XScale= 1.08303256 RedQX1 iteration 8 Try 4 RMS(Cart)= 0.00000398 RMS(Int)= 0.05921702 XScale= 0.98154730 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000398 RMS(Int)= 0.05921640 XScale= 0.98156675 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.05688217 XScale= 1.06271476 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.05742200 XScale= 1.04242124 RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.05798912 XScale= 1.02215229 RedQX1 iteration 10 Try 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.05858531 XScale= 1.00190823 RedQX1 iteration 10 Try 5 RMS(Cart)= 0.00000080 RMS(Int)= 0.05921249 XScale= 0.98168940 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.05921246 XScale= 0.98169043 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.05870816 XScale= 0.99786373 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.05860978 XScale= 1.00109929 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54503 0.00013 0.00000 0.00037 0.00001 2.54505 R2 2.75612 0.00007 0.00000 -0.00027 -0.00001 2.75611 R3 2.05663 0.00002 0.00000 0.00021 0.00001 2.05663 R4 2.78495 0.00002 0.00000 -0.00051 -0.00002 2.78493 R5 2.05870 0.00001 0.00000 -0.00007 0.00000 2.05870 R6 2.81017 -0.00024 0.00000 -0.00031 -0.00001 2.81016 R7 2.53695 0.00098 0.00000 0.00277 0.00009 2.53704 R8 2.78501 -0.00003 0.00000 -0.00043 -0.00001 2.78499 R9 2.53800 -0.00011 0.00000 -0.00039 -0.00001 2.53799 R10 2.54517 0.00006 0.00000 0.00008 0.00000 2.54517 R11 2.05926 0.00002 0.00000 0.00016 0.00001 2.05927 R12 2.05617 0.00002 0.00000 0.00009 0.00000 2.05617 R13 2.65765 0.00048 0.00000 0.00075 0.00004 2.65769 R14 6.21986 -0.00011 0.00000 0.01884 0.00061 6.22047 R15 2.65436 0.00004 0.00000 0.00018 0.00010 2.65446 R16 2.03767 0.00008 0.00000 0.00059 0.00002 2.03769 R17 2.05401 -0.00015 0.00000 0.00015 0.00001 2.05402 R18 2.04755 -0.00014 0.00000 -0.00046 -0.00001 2.04754 R19 2.03709 -0.00007 0.00000 -0.00027 -0.00001 2.03708 A1 2.10609 0.00001 0.00000 0.00052 0.00002 2.10611 A2 2.12990 0.00000 0.00000 -0.00026 -0.00001 2.12989 A3 2.04719 -0.00001 0.00000 -0.00026 -0.00001 2.04718 A4 2.13047 -0.00011 0.00000 -0.00022 -0.00001 2.13046 A5 2.12172 0.00006 0.00000 -0.00005 0.00000 2.12172 A6 2.03095 0.00005 0.00000 0.00027 0.00001 2.03096 A7 2.04174 0.00008 0.00000 0.00100 0.00003 2.04177 A8 2.10083 0.00036 0.00000 0.00044 0.00001 2.10085 A9 2.14040 -0.00043 0.00000 -0.00142 -0.00005 2.14035 A10 2.04136 0.00013 0.00000 0.00101 0.00003 2.04139 A11 2.14307 -0.00079 0.00000 -0.00248 -0.00008 2.14299 A12 2.09874 0.00066 0.00000 0.00147 0.00005 2.09879 A13 2.13108 -0.00010 0.00000 -0.00001 0.00000 2.13108 A14 2.03048 0.00006 0.00000 0.00002 0.00000 2.03048 A15 2.12158 0.00004 0.00000 0.00000 0.00000 2.12158 A16 2.10501 0.00002 0.00000 0.00008 0.00000 2.10501 A17 2.04770 -0.00001 0.00000 0.00002 0.00000 2.04770 A18 2.13048 -0.00001 0.00000 -0.00010 0.00000 2.13048 A19 3.13761 0.00034 0.00000 0.12032 0.00391 3.14152 A20 2.40898 0.00072 0.00000 0.00568 0.00012 2.40910 A21 2.07046 0.00030 0.00000 -0.00160 -0.00005 2.07041 A22 2.15611 0.00003 0.00000 0.00260 0.00008 2.15619 A23 2.15090 0.00012 0.00000 0.00082 0.00003 2.15092 A24 2.01826 -0.00017 0.00000 -0.00018 -0.00001 2.01825 A25 0.26100 -0.00061 0.00000 -0.00297 -0.00010 0.26090 A26 1.97607 -0.00015 0.00000 -0.00344 -0.00011 1.97595 A27 2.14662 0.00007 0.00000 -0.00069 -0.00002 2.14660 A28 2.15640 0.00005 0.00000 -0.00025 -0.00001 2.15639 A29 1.98016 -0.00012 0.00000 0.00095 0.00003 1.98019 D1 0.00661 0.00006 0.00000 -0.00110 -0.00004 0.00657 D2 3.13767 0.00018 0.00000 -0.00106 -0.00003 3.13764 D3 -3.13335 -0.00004 0.00000 0.00004 0.00000 -3.13335 D4 -0.00229 0.00008 0.00000 0.00009 0.00000 -0.00228 D5 0.04816 -0.00009 0.00000 -0.00723 -0.00024 0.04792 D6 -3.09350 -0.00007 0.00000 -0.00717 -0.00023 -3.09373 D7 -3.09500 0.00000 0.00000 -0.00832 -0.00027 -3.09527 D8 0.04654 0.00002 0.00000 -0.00827 -0.00027 0.04627 D9 -0.11199 0.00010 0.00000 0.01360 0.00044 -0.11155 D10 3.00782 0.00038 0.00000 0.01481 0.00048 3.00830 D11 3.03961 -0.00003 0.00000 0.01356 0.00044 3.04006 D12 -0.12376 0.00026 0.00000 0.01477 0.00048 -0.12328 D13 0.16042 -0.00020 0.00000 -0.01767 -0.00058 0.15984 D14 -2.97623 -0.00019 0.00000 -0.01674 -0.00054 -2.97678 D15 -2.95885 -0.00050 0.00000 -0.01894 -0.00062 -2.95947 D16 0.18768 -0.00049 0.00000 -0.01801 -0.00059 0.18709 D17 -3.13756 -0.00041 0.00000 0.00139 0.00005 -3.13751 D18 0.00676 -0.00001 0.00000 0.00086 0.00003 0.00679 D19 -0.01902 -0.00010 0.00000 0.00270 0.00009 -0.01893 D20 3.12530 0.00030 0.00000 0.00217 0.00007 3.12537 D21 -0.11533 0.00019 0.00000 0.01051 0.00034 -0.11499 D22 3.03674 0.00009 0.00000 0.01003 0.00033 3.03706 D23 3.02146 0.00018 0.00000 0.00960 0.00031 3.02177 D24 -0.10966 0.00008 0.00000 0.00912 0.00030 -0.10936 D25 0.32000 -0.00080 0.00000 -0.00459 -0.00015 0.31985 D26 -3.12878 -0.00020 0.00000 -0.00150 -0.00005 -3.12883 D27 0.03009 -0.00016 0.00000 0.00004 0.00000 0.03009 D28 -2.81650 -0.00079 0.00000 -0.00364 -0.00012 -2.81662 D29 0.01791 -0.00019 0.00000 -0.00054 -0.00002 0.01789 D30 -3.10640 -0.00015 0.00000 0.00100 0.00003 -3.10637 D31 0.01010 -0.00005 0.00000 0.00209 0.00007 0.01017 D32 -3.13143 -0.00007 0.00000 0.00203 0.00007 -3.13136 D33 3.14068 0.00006 0.00000 0.00260 0.00008 3.14076 D34 -0.00085 0.00004 0.00000 0.00254 0.00008 -0.00077 D35 0.56376 0.00001 0.00000 -0.31651 0.19281 0.75658 D36 -2.81578 0.00023 0.00000 -0.12996 -0.20735 -3.02313 D37 0.60916 -0.00035 0.00000 -0.13333 -0.20746 0.40169 D38 -0.85933 0.00012 0.00000 -0.11780 -0.20696 -1.06629 Item Value Threshold Converged? Maximum Force 0.000976 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.013532 0.001800 NO RMS Displacement 0.002099 0.001200 NO Predicted change in Energy= 4.145509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092600 1.569315 0.739929 2 6 0 -1.817885 1.160680 0.888034 3 6 0 -0.690950 2.109745 0.921956 4 6 0 -1.001401 3.536278 0.639091 5 6 0 -2.425485 3.906574 0.556529 6 6 0 -3.407905 2.986161 0.597576 7 1 0 -3.925120 0.868561 0.722503 8 1 0 -1.566194 0.106582 0.999187 9 1 0 -2.643387 4.968936 0.449818 10 1 0 -4.458772 3.259365 0.527181 11 8 0 3.004868 3.472930 -0.267067 12 16 0 4.309656 3.048941 -0.576400 13 8 0 5.618704 3.283004 -0.123925 14 6 0 -0.048987 4.465529 0.456966 15 1 0 -0.260128 5.504936 0.262583 16 1 0 1.014245 4.240526 0.475571 17 6 0 0.546212 1.683950 1.222877 18 1 0 1.403962 2.344709 1.263589 19 1 0 0.785197 0.656435 1.444536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346780 0.000000 3 C 2.468425 1.473723 0.000000 4 C 2.872669 2.524299 1.487074 0.000000 5 C 2.437511 2.831785 2.524033 1.473754 0.000000 6 C 1.458470 2.438218 2.873181 2.468930 1.346846 7 H 1.088324 2.133816 3.469896 3.958763 3.392046 8 H 2.129957 1.089416 2.187391 3.494492 3.921003 9 H 3.441422 3.921263 3.494267 2.187339 1.089716 10 H 2.183565 3.392488 3.959035 3.470248 2.134009 11 O 6.466599 5.471718 4.114743 4.107958 5.509545 12 S 7.662599 6.576995 5.304076 5.470123 6.883400 13 O 8.920190 7.799434 6.502471 6.668742 8.096964 14 C 4.210903 3.773174 2.485568 1.343045 2.443376 15 H 4.872358 4.657290 3.485355 2.137020 2.707386 16 H 4.906265 4.204347 2.765352 2.141385 3.456851 17 C 3.672511 2.444358 1.342544 2.483351 3.770287 18 H 4.592878 3.453008 2.135550 2.756012 4.195715 19 H 4.045631 2.709242 2.136401 3.483414 4.654078 6 7 8 9 10 6 C 0.000000 7 H 2.183426 0.000000 8 H 3.441681 2.494333 0.000000 9 H 2.130192 4.304681 5.010453 0.000000 10 H 1.088080 2.457413 4.304630 2.494843 0.000000 11 O 6.489083 7.469050 5.816382 5.886828 7.508819 12 S 7.806594 8.617003 6.757630 7.285899 8.840108 13 O 9.060261 9.880817 7.935603 8.451846 10.098516 14 C 3.672959 5.294629 4.647186 2.642798 4.572304 15 H 4.045361 5.927872 5.602733 2.449955 4.768775 16 H 4.598230 5.985687 4.901258 3.729547 5.560509 17 C 4.209726 4.572532 2.645825 4.643522 5.292995 18 H 4.899907 5.556159 3.728397 4.891812 5.979176 19 H 4.871044 4.770054 2.455547 5.598422 5.925875 11 12 13 14 15 11 O 0.000000 12 S 1.406388 0.000000 13 O 2.624634 1.404680 0.000000 14 C 3.291733 4.698121 5.818808 0.000000 15 H 3.881980 5.255353 6.296589 1.078300 0.000000 16 H 2.259047 3.658723 4.741022 1.086939 1.807795 17 C 3.386055 4.389090 5.486439 2.945856 4.021477 18 H 2.485697 3.510636 4.535377 2.694361 3.709210 19 H 3.973559 4.714879 5.720291 4.022482 5.098792 16 17 18 19 16 H 0.000000 17 C 2.704367 0.000000 18 H 2.089730 1.083510 0.000000 19 H 3.719820 1.077977 1.807176 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 -3.860624 -0.900761 -0.344294 2 6 0 -2.667066 -1.478354 -0.108454 3 6 0 -1.473692 -0.690841 0.248676 4 6 0 -1.602047 0.789785 0.197106 5 6 0 -2.956088 1.336617 -0.001640 6 6 0 -4.015843 0.547058 -0.261467 7 1 0 -4.743340 -1.483476 -0.600622 8 1 0 -2.535537 -2.558438 -0.162719 9 1 0 -3.054256 2.419981 0.062923 10 1 0 -5.013601 0.952146 -0.417357 11 8 0 2.470989 0.402124 -0.170883 12 16 0 3.761627 -0.116239 -0.379404 13 8 0 5.003712 -0.121121 0.276588 14 6 0 -0.549728 1.615593 0.317246 15 1 0 -0.630194 2.690614 0.293061 16 1 0 0.472548 1.264983 0.433269 17 6 0 -0.341735 -1.306728 0.625216 18 1 0 0.558528 -0.770118 0.900114 19 1 0 -0.236857 -2.378096 0.681827 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8392848 0.3050922 0.2809694 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 307.6610934912 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000396 -0.000016 -0.000030 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146827296211E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9996 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 -0.000065742 0.000043318 -0.000020659 2 6 0.000053360 -0.000090461 0.000111806 3 6 -0.001001364 0.000279334 0.000146503 4 6 -0.000380890 0.000407302 0.000255344 5 6 0.000003719 -0.000032236 -0.000021341 6 6 0.000019389 -0.000021568 0.000030316 7 1 -0.000015830 -0.000007919 0.000004721 8 1 0.000007032 -0.000013141 -0.000025750 9 1 -0.000008403 0.000009665 -0.000036049 10 1 -0.000017526 0.000006681 -0.000009063 11 8 -0.000360076 -0.000031088 0.001060166 12 16 0.000337646 0.000251001 -0.000210471 13 8 0.000077796 -0.000176425 -0.000183310 14 6 0.000164432 -0.000900762 -0.000302828 15 1 0.000197124 0.000105424 -0.000097044 16 1 -0.000088558 0.000279480 -0.000211903 17 6 0.000989213 0.000041308 -0.000050927 18 1 -0.000006426 -0.000207691 -0.000269212 19 1 0.000095104 0.000057777 -0.000170299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060166 RMS 0.000305558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000917799 RMS 0.000272556 Search for a saddle point. Step number 67 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 53 54 65 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00012 0.00028 0.00164 0.00352 0.00823 Eigenvalues --- 0.01017 0.01780 0.01889 0.02124 0.02304 Eigenvalues --- 0.02343 0.02697 0.02950 0.03019 0.03892 Eigenvalues --- 0.04114 0.04779 0.06874 0.07214 0.09219 Eigenvalues --- 0.10342 0.10657 0.10942 0.11146 0.11198 Eigenvalues --- 0.11600 0.13987 0.14845 0.14924 0.16566 Eigenvalues --- 0.17101 0.22502 0.26128 0.26266 0.26484 Eigenvalues --- 0.26672 0.27475 0.27627 0.27820 0.28066 Eigenvalues --- 0.37854 0.40154 0.40537 0.43862 0.45921 Eigenvalues --- 0.51232 0.63924 0.66251 0.69654 0.73635 Eigenvalues --- 2.24418 Eigenvectors required to have negative eigenvalues: D35 D37 D38 D36 A19 1 -0.87191 0.27066 0.27042 0.26024 0.15442 D15 D16 D13 D14 D28 1 -0.01372 -0.01362 -0.01280 -0.01270 0.01058 RFO step: Lambda0=5.918741525D-07 Lambda=-4.70616921D-05. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 6.27D+00 SP=-5.14D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-5.16D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-5.15D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-5.16D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-1.41D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.28D+00 SP=-5.17D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.28D+00 SP=-1.35D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.28D+00 SP=-5.18D-01. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.28D+00 SP=-1.34D-01. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00014275 RMS(Int)= 0.00090128 New curvilinear step failed, DQL= 6.28D+00 SP=-1.45D-01. ITry=10 IFail=1 DXMaxC= 4.02D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00290888 RMS(Int)= 0.67876649 XScale= 0.01546806 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00058178 RMS(Int)= 0.66835017 XScale= 0.01546923 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00011636 RMS(Int)= 0.01036792 XScale= 96.33220441 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00011636 RMS(Int)= 0.01011704 XScale= 27.63499273 RedQX1 iteration 3 Try 3 RMS(Cart)= 0.00011636 RMS(Int)= 0.62633817 XScale= 0.01649245 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00011449 RMS(Int)= 0.09456329 XScale= 0.10144202 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00002290 RMS(Int)= 0.01000540 XScale= 20.72225091 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00002290 RMS(Int)= 0.00982637 XScale= 14.69159911 RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00002290 RMS(Int)= 0.00948327 XScale= 9.34039240 RedQX1 iteration 5 Try 4 RMS(Cart)= 0.00002290 RMS(Int)= 0.00852683 XScale= 4.52041021 RedQX1 iteration 5 Try 5 RMS(Cart)= 0.00002290 RMS(Int)= 0.09197474 XScale= 0.10405479 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00002275 RMS(Int)= 0.07194102 XScale= 0.12997828 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000455 RMS(Int)= 0.00809117 XScale= 3.62016638 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00742431 XScale= 2.73383949 RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00634143 XScale= 1.85951902 RedQX1 iteration 7 Try 4 RMS(Cart)= 0.00000455 RMS(Int)= 0.00570788 XScale= 0.99403620 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000455 RMS(Int)= 0.00570530 XScale= 0.99486741 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00606747 XScale= 1.68666632 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00579289 XScale= 1.51412302 RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00555784 XScale= 1.34184317 RedQX1 iteration 9 Try 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00545721 XScale= 1.16977067 RedQX1 iteration 9 Try 5 RMS(Cart)= 0.00000091 RMS(Int)= 0.00569622 XScale= 0.99783545 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00569609 XScale= 0.99787953 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00546849 XScale= 1.13543095 RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00549508 XScale= 1.10109603 RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00553969 XScale= 1.06676523 RedQX1 iteration 11 Try 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00560534 XScale= 1.03243784 RedQX1 iteration 11 Try 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00569538 XScale= 0.99811309 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00569538 XScale= 0.99811485 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00562127 XScale= 1.02557528 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54505 0.00013 0.00000 0.00031 0.00001 2.54505 R2 2.75611 0.00007 0.00000 -0.00008 0.00000 2.75611 R3 2.05663 0.00002 0.00000 0.00008 0.00000 2.05664 R4 2.78493 0.00002 0.00000 -0.00041 -0.00001 2.78492 R5 2.05870 0.00001 0.00000 0.00000 0.00000 2.05870 R6 2.81016 -0.00023 0.00000 -0.00027 -0.00001 2.81016 R7 2.53704 0.00092 0.00000 0.00171 0.00004 2.53708 R8 2.78499 -0.00003 0.00000 -0.00039 -0.00001 2.78498 R9 2.53799 -0.00010 0.00000 -0.00021 0.00000 2.53798 R10 2.54517 0.00006 0.00000 0.00012 0.00000 2.54517 R11 2.05927 0.00001 0.00000 0.00001 0.00000 2.05927 R12 2.05617 0.00002 0.00000 0.00008 0.00000 2.05618 R13 2.65769 0.00045 0.00000 0.00032 0.00001 2.65770 R14 6.22047 -0.00011 0.00000 0.03733 0.00088 6.22135 R15 2.65446 -0.00002 0.00000 0.00003 0.00000 2.65446 R16 2.03769 0.00008 0.00000 0.00021 0.00001 2.03770 R17 2.05402 -0.00015 0.00000 -0.00017 0.00000 2.05401 R18 2.04754 -0.00014 0.00000 -0.00015 0.00000 2.04753 R19 2.03708 -0.00007 0.00000 0.00006 0.00000 2.03708 A1 2.10611 0.00001 0.00000 0.00021 0.00000 2.10611 A2 2.12989 0.00000 0.00000 -0.00011 0.00000 2.12989 A3 2.04718 -0.00001 0.00000 -0.00010 0.00000 2.04718 A4 2.13046 -0.00011 0.00000 -0.00038 -0.00001 2.13045 A5 2.12172 0.00006 0.00000 0.00010 0.00000 2.12172 A6 2.03096 0.00005 0.00000 0.00028 0.00001 2.03097 A7 2.04177 0.00008 0.00000 0.00009 0.00000 2.04177 A8 2.10085 0.00035 0.00000 0.00058 0.00001 2.10086 A9 2.14035 -0.00042 0.00000 -0.00068 -0.00002 2.14034 A10 2.04139 0.00013 0.00000 0.00039 0.00001 2.04140 A11 2.14299 -0.00077 0.00000 -0.00196 -0.00005 2.14295 A12 2.09879 0.00064 0.00000 0.00157 0.00004 2.09883 A13 2.13108 -0.00010 0.00000 -0.00047 -0.00001 2.13107 A14 2.03048 0.00006 0.00000 0.00022 0.00001 2.03048 A15 2.12158 0.00004 0.00000 0.00025 0.00001 2.12159 A16 2.10501 0.00002 0.00000 0.00007 0.00000 2.10501 A17 2.04770 -0.00001 0.00000 0.00000 0.00000 2.04770 A18 2.13048 -0.00001 0.00000 -0.00007 0.00000 2.13047 A19 3.14152 0.00006 0.00000 0.00307 0.00007 3.14159 A20 2.40910 0.00070 0.00000 0.00522 0.00012 2.40922 A21 2.07041 0.00031 0.00000 0.00279 0.00007 2.07048 A22 2.15619 0.00002 0.00000 0.00259 0.00006 2.15626 A23 2.15092 0.00012 0.00000 0.00016 0.00000 2.15093 A24 2.01825 -0.00017 0.00000 -0.00074 -0.00002 2.01824 A25 0.26090 -0.00061 0.00000 -0.01634 -0.00038 0.26052 A26 1.97595 -0.00015 0.00000 -0.00277 -0.00007 1.97589 A27 2.14660 0.00007 0.00000 0.00032 0.00001 2.14661 A28 2.15639 0.00005 0.00000 -0.00027 -0.00001 2.15638 A29 1.98019 -0.00012 0.00000 -0.00006 0.00000 1.98019 D1 0.00657 0.00006 0.00000 -0.00036 -0.00001 0.00656 D2 3.13764 0.00018 0.00000 -0.00077 -0.00002 3.13762 D3 -3.13335 -0.00004 0.00000 0.00039 0.00001 -3.13334 D4 -0.00228 0.00008 0.00000 -0.00003 0.00000 -0.00228 D5 0.04792 -0.00009 0.00000 -0.00090 -0.00002 0.04790 D6 -3.09373 -0.00007 0.00000 -0.00089 -0.00002 -3.09375 D7 -3.09527 0.00001 0.00000 -0.00161 -0.00004 -3.09530 D8 0.04627 0.00002 0.00000 -0.00160 -0.00004 0.04623 D9 -0.11155 0.00009 0.00000 0.00037 0.00001 -0.11154 D10 3.00830 0.00038 0.00000 0.00013 0.00000 3.00830 D11 3.04006 -0.00003 0.00000 0.00076 0.00002 3.04007 D12 -0.12328 0.00026 0.00000 0.00052 0.00001 -0.12327 D13 0.15984 -0.00020 0.00000 0.00082 0.00002 0.15986 D14 -2.97678 -0.00019 0.00000 0.00193 0.00005 -2.97673 D15 -2.95947 -0.00049 0.00000 0.00105 0.00002 -2.95944 D16 0.18709 -0.00049 0.00000 0.00216 0.00005 0.18714 D17 -3.13751 -0.00041 0.00000 0.00122 0.00003 -3.13749 D18 0.00679 -0.00001 0.00000 0.00218 0.00005 0.00684 D19 -0.01893 -0.00010 0.00000 0.00098 0.00002 -0.01891 D20 3.12537 0.00030 0.00000 0.00194 0.00005 3.12542 D21 -0.11499 0.00019 0.00000 -0.00206 -0.00005 -0.11504 D22 3.03706 0.00009 0.00000 -0.00169 -0.00004 3.03702 D23 3.02177 0.00018 0.00000 -0.00314 -0.00007 3.02169 D24 -0.10936 0.00008 0.00000 -0.00277 -0.00007 -0.10943 D25 0.31985 -0.00080 0.00000 -0.01793 -0.00042 0.31942 D26 -3.12883 -0.00020 0.00000 0.00006 0.00000 -3.12883 D27 0.03009 -0.00016 0.00000 0.00092 0.00002 0.03011 D28 -2.81662 -0.00079 0.00000 -0.01678 -0.00040 -2.81701 D29 0.01789 -0.00019 0.00000 0.00121 0.00003 0.01792 D30 -3.10637 -0.00015 0.00000 0.00207 0.00005 -3.10632 D31 0.01017 -0.00005 0.00000 0.00212 0.00005 0.01022 D32 -3.13136 -0.00007 0.00000 0.00211 0.00005 -3.13131 D33 3.14076 0.00006 0.00000 0.00173 0.00004 3.14080 D34 -0.00077 0.00004 0.00000 0.00172 0.00004 -0.00073 D35 0.75658 0.00001 0.00000 0.04161 0.04737 0.80395 D36 -3.02313 0.00023 0.00000 -0.03695 -0.04726 -3.07039 D37 0.40169 -0.00035 0.00000 -0.05407 -0.04766 0.35403 D38 -1.06629 0.00012 0.00000 -0.03171 -0.04714 -1.11343 Item Value Threshold Converged? Maximum Force 0.000918 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.000949 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-1.087477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092677 1.569301 0.740106 2 6 0 -1.817929 1.160691 0.888021 3 6 0 -0.691020 2.109785 0.921782 4 6 0 -1.001552 3.536310 0.638985 5 6 0 -2.425651 3.906585 0.556668 6 6 0 -3.408039 2.986141 0.597820 7 1 0 -3.925185 0.868529 0.722806 8 1 0 -1.566198 0.106598 0.999138 9 1 0 -2.643594 4.968947 0.450043 10 1 0 -4.458924 3.259317 0.527561 11 8 0 3.005307 3.472880 -0.266847 12 16 0 4.310140 3.048830 -0.575931 13 8 0 5.619190 3.282870 -0.123451 14 6 0 -0.049150 4.465534 0.456684 15 1 0 -0.260235 5.504963 0.262344 16 1 0 1.014079 4.240503 0.475069 17 6 0 0.546226 1.684033 1.222517 18 1 0 1.403952 2.344826 1.263130 19 1 0 0.785289 0.656516 1.444088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346784 0.000000 3 C 2.468418 1.473717 0.000000 4 C 2.872656 2.524293 1.487070 0.000000 5 C 2.437512 2.831794 2.524033 1.473750 0.000000 6 C 1.458469 2.438224 2.873177 2.468919 1.346847 7 H 1.088325 2.133819 3.469890 3.958751 3.392048 8 H 2.129962 1.089416 2.187391 3.494490 3.921012 9 H 3.441425 3.921271 3.494266 2.187339 1.089716 10 H 2.183565 3.392494 3.959032 3.470239 2.134011 11 O 6.467069 5.472069 4.115058 4.108464 5.510135 12 S 7.663071 6.577343 5.304389 5.470624 6.883996 13 O 8.920688 7.799837 6.502875 6.669315 8.097595 14 C 4.210885 3.773145 2.485532 1.343042 2.443395 15 H 4.872414 4.657315 3.485350 2.137055 2.707483 16 H 4.906221 4.204288 2.765298 2.141384 3.456863 17 C 3.672533 2.444382 1.342566 2.483355 3.770297 18 H 4.592893 3.453027 2.135572 2.756019 4.195717 19 H 4.045663 2.709270 2.136418 3.483418 4.654095 6 7 8 9 10 6 C 0.000000 7 H 2.183424 0.000000 8 H 3.441686 2.494337 0.000000 9 H 2.130197 4.304685 5.010462 0.000000 10 H 1.088081 2.457410 4.304635 2.494849 0.000000 11 O 6.489652 7.469524 5.816634 5.887464 7.509424 12 S 7.807170 8.617483 6.757878 7.286555 8.840728 13 O 9.060858 9.881310 7.935913 8.452535 10.099146 14 C 3.672964 5.294612 4.647152 2.642841 4.572318 15 H 4.045452 5.927934 5.602744 2.450090 4.768884 16 H 4.598219 5.985642 4.901188 3.729588 5.560507 17 C 4.209744 4.572557 2.645852 4.643525 5.293015 18 H 4.899917 5.556177 3.728424 4.891805 5.979187 19 H 4.871070 4.770091 2.455582 5.598430 5.925906 11 12 13 14 15 11 O 0.000000 12 S 1.406392 0.000000 13 O 2.624699 1.404680 0.000000 14 C 3.292198 4.698591 5.819392 0.000000 15 H 3.882418 5.255817 6.297155 1.078302 0.000000 16 H 2.259353 3.659058 4.741554 1.086937 1.807757 17 C 3.386039 4.389092 5.486608 2.945797 4.021419 18 H 2.485493 3.510512 4.535500 2.694302 3.709118 19 H 3.973371 4.714680 5.720271 4.022421 5.098732 16 17 18 19 16 H 0.000000 17 C 2.704275 0.000000 18 H 2.089649 1.083508 0.000000 19 H 3.719718 1.077978 1.807174 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 -3.860797 -0.900916 -0.344021 2 6 0 -2.667137 -1.478397 -0.108397 3 6 0 -1.473778 -0.690761 0.248487 4 6 0 -1.602290 0.789848 0.196920 5 6 0 -2.956418 1.336555 -0.001542 6 6 0 -4.016140 0.546889 -0.261184 7 1 0 -4.743511 -1.483720 -0.600159 8 1 0 -2.535521 -2.558471 -0.162656 9 1 0 -3.054682 2.419907 0.063063 10 1 0 -5.013964 0.951879 -0.416912 11 8 0 2.471268 0.402141 -0.170884 12 16 0 3.761917 -0.116282 -0.379216 13 8 0 5.004036 -0.121109 0.276712 14 6 0 -0.549987 1.615711 0.316798 15 1 0 -0.630451 2.690735 0.292628 16 1 0 0.472336 1.265160 0.432561 17 6 0 -0.341661 -1.306520 0.624829 18 1 0 0.558589 -0.769809 0.899566 19 1 0 -0.236643 -2.377878 0.681400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8396598 0.3050522 0.2809322 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 307.6567096865 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000001 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146838199839E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 0.9996 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 -0.000063243 0.000040892 -0.000020018 2 6 0.000050178 -0.000089773 0.000111423 3 6 -0.000976533 0.000269445 0.000153816 4 6 -0.000377073 0.000407701 0.000255814 5 6 0.000002590 -0.000031903 -0.000021373 6 6 0.000019767 -0.000020103 0.000030139 7 1 -0.000015282 -0.000007770 0.000004319 8 1 0.000006931 -0.000012864 -0.000026123 9 1 -0.000008160 0.000009277 -0.000036654 10 1 -0.000017155 0.000006652 -0.000008167 11 8 -0.000350784 -0.000032357 0.001060010 12 16 0.000334666 0.000251847 -0.000209831 13 8 0.000069033 -0.000175562 -0.000183561 14 6 0.000168261 -0.000892273 -0.000307090 15 1 0.000191752 0.000102390 -0.000096140 16 1 -0.000086172 0.000277167 -0.000209690 17 6 0.000963810 0.000044716 -0.000057659 18 1 -0.000006365 -0.000206506 -0.000269668 19 1 0.000093780 0.000059022 -0.000169548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060010 RMS 0.000301741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890050 RMS 0.000270113 Search for a saddle point. Step number 68 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 53 54 65 66 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00013 0.00026 0.00163 0.00352 0.00823 Eigenvalues --- 0.01017 0.01779 0.01888 0.02124 0.02304 Eigenvalues --- 0.02343 0.02697 0.02950 0.03019 0.03890 Eigenvalues --- 0.04113 0.04777 0.06867 0.07208 0.09218 Eigenvalues --- 0.10342 0.10657 0.10942 0.11146 0.11198 Eigenvalues --- 0.11589 0.13977 0.14845 0.14924 0.16564 Eigenvalues --- 0.17100 0.22496 0.26128 0.26266 0.26484 Eigenvalues --- 0.26671 0.27475 0.27627 0.27820 0.28066 Eigenvalues --- 0.37853 0.40154 0.40536 0.43861 0.45920 Eigenvalues --- 0.51230 0.63924 0.66251 0.69654 0.73635 Eigenvalues --- 2.24395 Eigenvectors required to have negative eigenvalues: D35 D37 D38 D36 A19 1 -0.88820 0.25337 0.25017 0.23989 0.15917 D28 D25 A25 D15 D16 1 0.01447 0.01433 0.01239 -0.00984 -0.00971 RFO step: Lambda0=2.846364538D-06 Lambda=-4.52832687D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173680 RMS(Int)= 0.00582583 New curvilinear step failed, DQL= 6.26D+00 SP=-4.32D-01. ITry= 1 IFail=1 DXMaxC= 1.06D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00159360 RMS(Int)= 0.00522903 New curvilinear step failed, DQL= 6.26D+00 SP=-4.33D-01. ITry= 2 IFail=1 DXMaxC= 9.72D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00144362 RMS(Int)= 0.00463728 New curvilinear step failed, DQL= 6.27D+00 SP=-3.47D-01. ITry= 3 IFail=1 DXMaxC= 8.81D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00128687 RMS(Int)= 0.00404948 New curvilinear step failed, DQL= 6.27D+00 SP=-3.38D-01. ITry= 4 IFail=1 DXMaxC= 7.85D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00112333 RMS(Int)= 0.00346483 SLEqS3 Cycle: 90 Max:0.412538E-02 RMS:0.894524E-03 Conv:0.919891E-03 New curvilinear step failed, DQL= 6.27D+00 SP=-5.11D-01. ITry= 5 IFail=1 DXMaxC= 6.85D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00095302 RMS(Int)= 0.00288271 SLEqS3 Cycle: 90 Max:0.343900E-02 RMS:0.739077E-03 Conv:0.509058E-03 New curvilinear step failed, DQL= 6.27D+00 SP=-5.15D-01. ITry= 6 IFail=1 DXMaxC= 5.82D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00077594 RMS(Int)= 0.00230271 SLEqS3 Cycle: 90 Max:0.276474E-02 RMS:0.588387E-03 Conv:0.247140E-03 New curvilinear step failed, DQL= 6.27D+00 SP=-5.18D-01. ITry= 7 IFail=1 DXMaxC= 4.73D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00059208 RMS(Int)= 0.00172457 SLEqS3 Cycle: 103 Max:0.209517E-02 RMS:0.441455E-03 Conv:0.972604E-04 New curvilinear step failed, DQL= 6.28D+00 SP=-5.20D-01. ITry= 8 IFail=1 DXMaxC= 3.61D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00040147 RMS(Int)= 0.00114812 SLEqS3 Cycle: 103 Max:0.142029E-02 RMS:0.296440E-03 Conv:0.257743E-04 New curvilinear step failed, DQL= 6.28D+00 SP=-5.22D-01. ITry= 9 IFail=1 DXMaxC= 2.45D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00020410 RMS(Int)= 0.00057328 SLEqS3 Cycle: 571 Max:0.728238E-03 RMS:0.150647E-03 Conv:0.235518E-05 SLEqS3 Cycle: 571 Max:0.312854E-02 RMS:0.607982E-03 Conv:0.235518E-05 Iteration 2 RMS(Cart)= 0.00096651 RMS(Int)= 0.00037525 SLEqS3 Cycle: 571 Max:0.312448E-03 RMS:0.505776E-04 Conv:0.581756E-05 SLEqS3 Cycle: 571 Max:0.758023E-03 RMS:0.150768E-03 Conv:0.581756E-05 New curvilinear step failed, DQL= 6.28D+00 SP=-1.49D-03. ITry=10 IFail=1 DXMaxC= 4.53D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00242616 RMS(Int)= 0.68734783 XScale= 0.02581057 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00048523 RMS(Int)= 0.68793335 XScale= 0.02578862 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00009705 RMS(Int)= 0.68805031 XScale= 0.02578424 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00001941 RMS(Int)= 0.68807371 XScale= 0.02578337 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00000388 RMS(Int)= 0.67311986 XScale= 0.02578322 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.01746416 XScale=************ RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.66127010 XScale= 0.02578326 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.66127010 XScale= 0.02578326 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.01741093 XScale=281.51787559 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.66126443 XScale= 0.02578348 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.66126443 XScale= 0.02578348 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.66120462 XScale= 0.02578575 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.01737380 XScale=171.45328967 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54505 0.00012 0.00000 0.00030 0.00000 2.54505 R2 2.75611 0.00007 0.00000 -0.00012 0.00000 2.75611 R3 2.05664 0.00002 0.00000 0.00010 0.00000 2.05664 R4 2.78492 0.00002 0.00000 -0.00041 0.00000 2.78492 R5 2.05870 0.00001 0.00000 0.00000 0.00000 2.05870 R6 2.81016 -0.00022 0.00000 -0.00026 0.00000 2.81016 R7 2.53708 0.00089 0.00000 0.00186 0.00000 2.53708 R8 2.78498 -0.00003 0.00000 -0.00037 0.00000 2.78498 R9 2.53798 -0.00010 0.00000 -0.00023 0.00000 2.53798 R10 2.54517 0.00005 0.00000 0.00010 0.00000 2.54517 R11 2.05927 0.00001 0.00000 0.00003 0.00000 2.05927 R12 2.05618 0.00002 0.00000 0.00008 0.00000 2.05618 R13 2.65770 0.00044 0.00000 0.00037 0.00000 2.65770 R14 6.22135 -0.00011 0.00000 0.03150 0.00000 6.22136 R15 2.65446 -0.00002 0.00000 0.00006 0.00000 2.65446 R16 2.03770 0.00008 0.00000 0.00023 0.00000 2.03770 R17 2.05401 -0.00015 0.00000 -0.00013 0.00000 2.05401 R18 2.04753 -0.00014 0.00000 -0.00017 0.00000 2.04753 R19 2.03708 -0.00007 0.00000 0.00003 0.00000 2.03708 A1 2.10611 0.00001 0.00000 0.00025 0.00000 2.10611 A2 2.12989 0.00000 0.00000 -0.00013 0.00000 2.12989 A3 2.04718 -0.00001 0.00000 -0.00012 0.00000 2.04718 A4 2.13045 -0.00011 0.00000 -0.00030 0.00000 2.13045 A5 2.12172 0.00006 0.00000 0.00006 0.00000 2.12172 A6 2.03097 0.00005 0.00000 0.00024 0.00000 2.03097 A7 2.04177 0.00008 0.00000 0.00028 0.00000 2.04177 A8 2.10086 0.00035 0.00000 0.00048 0.00000 2.10086 A9 2.14034 -0.00042 0.00000 -0.00076 0.00000 2.14034 A10 2.04140 0.00012 0.00000 0.00051 0.00000 2.04140 A11 2.14295 -0.00076 0.00000 -0.00197 0.00000 2.14295 A12 2.09883 0.00064 0.00000 0.00145 0.00000 2.09883 A13 2.13107 -0.00010 0.00000 -0.00035 0.00000 2.13107 A14 2.03048 0.00006 0.00000 0.00016 0.00000 2.03048 A15 2.12159 0.00004 0.00000 0.00019 0.00000 2.12159 A16 2.10501 0.00002 0.00000 0.00008 0.00000 2.10501 A17 2.04770 -0.00001 0.00000 -0.00001 0.00000 2.04770 A18 2.13047 -0.00001 0.00000 -0.00007 0.00000 2.13047 A19 3.14159 0.00000 0.00000 0.01449 0.00000 3.14159 A20 2.40922 0.00070 0.00000 0.00512 0.00000 2.40922 A21 2.07048 0.00031 0.00000 0.00098 0.00000 2.07048 A22 2.15626 0.00002 0.00000 0.00255 0.00000 2.15626 A23 2.15093 0.00012 0.00000 -0.00013 0.00000 2.15093 A24 2.01824 -0.00016 0.00000 -0.00036 0.00000 2.01824 A25 0.26052 -0.00061 0.00000 -0.01147 0.00000 0.26052 A26 1.97589 -0.00014 0.00000 -0.00243 0.00000 1.97589 A27 2.14661 0.00007 0.00000 0.00016 0.00000 2.14661 A28 2.15638 0.00005 0.00000 -0.00024 0.00000 2.15638 A29 1.98019 -0.00012 0.00000 0.00008 0.00000 1.98019 D1 0.00656 0.00006 0.00000 -0.00063 0.00000 0.00656 D2 3.13762 0.00018 0.00000 -0.00093 0.00000 3.13762 D3 -3.13334 -0.00004 0.00000 0.00023 0.00000 -3.13334 D4 -0.00228 0.00008 0.00000 -0.00006 0.00000 -0.00228 D5 0.04790 -0.00009 0.00000 -0.00230 0.00000 0.04790 D6 -3.09375 -0.00007 0.00000 -0.00225 0.00000 -3.09375 D7 -3.09530 0.00001 0.00000 -0.00312 0.00000 -3.09530 D8 0.04623 0.00003 0.00000 -0.00307 0.00000 0.04623 D9 -0.11154 0.00009 0.00000 0.00344 0.00000 -0.11154 D10 3.00830 0.00038 0.00000 0.00337 0.00000 3.00830 D11 3.04007 -0.00003 0.00000 0.00372 0.00000 3.04007 D12 -0.12327 0.00025 0.00000 0.00366 0.00000 -0.12327 D13 0.15986 -0.00020 0.00000 -0.00335 0.00000 0.15986 D14 -2.97673 -0.00019 0.00000 -0.00238 0.00000 -2.97673 D15 -2.95944 -0.00049 0.00000 -0.00330 0.00000 -2.95944 D16 0.18714 -0.00049 0.00000 -0.00233 0.00000 0.18714 D17 -3.13749 -0.00041 0.00000 0.00099 0.00000 -3.13749 D18 0.00684 -0.00001 0.00000 0.00169 0.00000 0.00684 D19 -0.01891 -0.00010 0.00000 0.00093 0.00000 -0.01891 D20 3.12542 0.00030 0.00000 0.00164 0.00000 3.12542 D21 -0.11504 0.00019 0.00000 0.00072 0.00000 -0.11504 D22 3.03702 0.00009 0.00000 0.00091 0.00000 3.03703 D23 3.02169 0.00018 0.00000 -0.00025 0.00000 3.02169 D24 -0.10943 0.00008 0.00000 -0.00005 0.00000 -0.10943 D25 0.31942 -0.00080 0.00000 -0.01264 0.00000 0.31942 D26 -3.12883 -0.00020 0.00000 -0.00034 0.00000 -3.12883 D27 0.03011 -0.00016 0.00000 0.00097 0.00000 0.03011 D28 -2.81701 -0.00079 0.00000 -0.01163 0.00000 -2.81701 D29 0.01792 -0.00019 0.00000 0.00068 0.00000 0.01792 D30 -3.10632 -0.00015 0.00000 0.00198 0.00000 -3.10632 D31 0.01022 -0.00005 0.00000 0.00217 0.00000 0.01022 D32 -3.13131 -0.00007 0.00000 0.00212 0.00000 -3.13131 D33 3.14080 0.00006 0.00000 0.00196 0.00000 3.14080 D34 -0.00073 0.00004 0.00000 0.00191 0.00000 -0.00073 D35 0.80395 0.00001 0.00000 -0.10820 -0.00047 0.80347 D36 -3.07039 0.00023 0.00000 0.06644 0.00047 -3.06992 D37 0.35403 -0.00035 0.00000 0.05461 0.00047 0.35450 D38 -1.11343 0.00012 0.00000 0.07290 0.00047 -1.11296 Item Value Threshold Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-3.279216D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092678 1.569301 0.740107 2 6 0 -1.817929 1.160691 0.888021 3 6 0 -0.691020 2.109785 0.921781 4 6 0 -1.001552 3.536310 0.638985 5 6 0 -2.425652 3.906585 0.556668 6 6 0 -3.408039 2.986140 0.597820 7 1 0 -3.925185 0.868528 0.722807 8 1 0 -1.566198 0.106598 0.999139 9 1 0 -2.643594 4.968947 0.450044 10 1 0 -4.458924 3.259316 0.527562 11 8 0 3.005309 3.472880 -0.266845 12 16 0 4.310141 3.048828 -0.575929 13 8 0 5.619191 3.282870 -0.123451 14 6 0 -0.049150 4.465535 0.456684 15 1 0 -0.260235 5.504963 0.262344 16 1 0 1.014078 4.240503 0.475069 17 6 0 0.546226 1.684034 1.222516 18 1 0 1.403952 2.344826 1.263129 19 1 0 0.785290 0.656517 1.444086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346784 0.000000 3 C 2.468418 1.473717 0.000000 4 C 2.872656 2.524293 1.487070 0.000000 5 C 2.437512 2.831794 2.524033 1.473750 0.000000 6 C 1.458469 2.438224 2.873177 2.468919 1.346847 7 H 1.088325 2.133819 3.469890 3.958751 3.392048 8 H 2.129962 1.089416 2.187391 3.494490 3.921012 9 H 3.441425 3.921271 3.494266 2.187339 1.089716 10 H 2.183565 3.392495 3.959032 3.470239 2.134011 11 O 6.467070 5.472070 4.115058 4.108465 5.510136 12 S 7.663072 6.577343 5.304389 5.470625 6.883997 13 O 8.920690 7.799838 6.502877 6.669317 8.097597 14 C 4.210885 3.773145 2.485532 1.343042 2.443395 15 H 4.872414 4.657315 3.485350 2.137055 2.707484 16 H 4.906221 4.204288 2.765298 2.141384 3.456863 17 C 3.672533 2.444382 1.342566 2.483355 3.770297 18 H 4.592893 3.453027 2.135573 2.756019 4.195717 19 H 4.045664 2.709270 2.136418 3.483418 4.654095 6 7 8 9 10 6 C 0.000000 7 H 2.183424 0.000000 8 H 3.441686 2.494337 0.000000 9 H 2.130197 4.304685 5.010462 0.000000 10 H 1.088081 2.457410 4.304635 2.494849 0.000000 11 O 6.489653 7.469525 5.816635 5.887466 7.509425 12 S 7.807171 8.617483 6.757878 7.286557 8.840730 13 O 9.060860 9.881312 7.935914 8.452537 10.099148 14 C 3.672964 5.294612 4.647151 2.642841 4.572318 15 H 4.045452 5.927935 5.602745 2.450091 4.768885 16 H 4.598219 5.985642 4.901188 3.729588 5.560507 17 C 4.209744 4.572557 2.645852 4.643525 5.293015 18 H 4.899917 5.556177 3.728424 4.891805 5.979187 19 H 4.871070 4.770091 2.455582 5.598431 5.925906 11 12 13 14 15 11 O 0.000000 12 S 1.406392 0.000000 13 O 2.624700 1.404680 0.000000 14 C 3.292200 4.698592 5.819394 0.000000 15 H 3.882419 5.255819 6.297157 1.078302 0.000000 16 H 2.259354 3.659059 4.741556 1.086937 1.807756 17 C 3.386038 4.389091 5.486609 2.945797 4.021419 18 H 2.485491 3.510511 4.535501 2.694302 3.709118 19 H 3.973370 4.714678 5.720272 4.022421 5.098732 16 17 18 19 16 H 0.000000 17 C 2.704274 0.000000 18 H 2.089649 1.083508 0.000000 19 H 3.719718 1.077978 1.807174 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 -3.860797 -0.900917 -0.344020 2 6 0 -2.667137 -1.478398 -0.108396 3 6 0 -1.473778 -0.690761 0.248487 4 6 0 -1.602291 0.789849 0.196920 5 6 0 -2.956419 1.336554 -0.001542 6 6 0 -4.016141 0.546888 -0.261184 7 1 0 -4.743511 -1.483721 -0.600158 8 1 0 -2.535521 -2.558471 -0.162655 9 1 0 -3.054683 2.419907 0.063062 10 1 0 -5.013965 0.951878 -0.416912 11 8 0 2.471269 0.402141 -0.170884 12 16 0 3.761917 -0.116283 -0.379215 13 8 0 5.004038 -0.121108 0.276711 14 6 0 -0.549988 1.615711 0.316797 15 1 0 -0.630452 2.690736 0.292627 16 1 0 0.472335 1.265161 0.432559 17 6 0 -0.341661 -1.306520 0.624829 18 1 0 0.558589 -0.769808 0.899565 19 1 0 -0.236642 -2.377877 0.681399 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8396609 0.3050521 0.2809322 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 307.6566996990 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\Converged\SJ1815_PM6DAEndoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146838232588E-01 A.U. after 4 cycles NFock= 3 Conv=0.73D-08 -V/T= 0.9996 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 -0.000063235 0.000040881 -0.000020021 2 6 0.000050167 -0.000089769 0.000111431 3 6 -0.000976445 0.000269412 0.000153833 4 6 -0.000377065 0.000407703 0.000255809 5 6 0.000002586 -0.000031903 -0.000021370 6 6 0.000019769 -0.000020097 0.000030137 7 1 -0.000015279 -0.000007770 0.000004316 8 1 0.000006930 -0.000012864 -0.000026124 9 1 -0.000008158 0.000009274 -0.000036658 10 1 -0.000017156 0.000006652 -0.000008166 11 8 -0.000350760 -0.000032367 0.001060014 12 16 0.000334676 0.000251868 -0.000209845 13 8 0.000068993 -0.000175571 -0.000183551 14 6 0.000168274 -0.000892246 -0.000307101 15 1 0.000191737 0.000102378 -0.000096139 16 1 -0.000086166 0.000277165 -0.000209680 17 6 0.000963718 0.000044729 -0.000057671 18 1 -0.000006364 -0.000206500 -0.000269670 19 1 0.000093776 0.000059025 -0.000169545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060014 RMS 0.000301729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Bend failed for angle 12 - 11 - 14 Tors failed for dihedral 14 - 11 - 12 - 13 Tors failed for dihedral 12 - 11 - 14 - 4 Tors failed for dihedral 12 - 11 - 14 - 15 Tors failed for dihedral 12 - 11 - 14 - 16 FormBX had a problem. Error termination via Lnk1e in C:\G09W\l103.exe at Tue Feb 06 15:42:31 2018. Job cpu time: 0 days 0 hours 2 minutes 8.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1