Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10168. 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 17-Jan-2017 ****************************************** %chk=H:\Desktop\labs\year_3\Comp_TS\chele_TS3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.79482 -0.68822 -0.00034 C 0.8314 0.72774 -0.00031 C 2.08659 1.37502 -0.00028 C 3.2789 0.65703 -0.00032 C 3.24309 -0.7414 -0.00036 C 2.01574 -1.39788 -0.00036 C -0.41414 -1.51203 -0.00034 C -0.33448 1.60342 -0.00027 H 2.11689 2.4648 -0.00025 H 4.23331 1.18047 -0.00032 H 4.1695 -1.3129 -0.00039 H 1.99233 -2.48782 -0.00039 H -0.62867 -2.06056 -0.90792 H -0.56799 2.13191 -0.91032 S -2.14809 -0.00093 0.00044 O -2.79812 -0.0071 -1.26475 O -2.79709 -0.00719 1.26616 H -0.62827 -2.06111 0.90701 H -0.56758 2.13234 0.90965 Add virtual bond connecting atoms S15 and C7 Dist= 4.35D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.58D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4164 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4122 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.463 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4123 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4581 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3918 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3989 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3919 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.082 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.082 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.078 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4214 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.078 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4224 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4224 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.6878 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.751 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.5612 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.759 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.4306 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.8104 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.665 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.872 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.463 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5884 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.2015 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.2101 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.6089 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.2032 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.1879 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.6909 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.9369 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.3722 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 116.7016 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 104.6572 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 116.7005 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 100.5966 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 114.0126 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 100.5986 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 117.8795 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 101.5932 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 117.8784 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 99.3716 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 115.1642 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 99.3745 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 82.5679 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.9602 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.9616 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 110.1752 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 110.1767 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 125.658 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9991 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9984 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0009 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9999 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9996 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0011 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 110.1222 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0182 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -110.1605 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -69.8791 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9805 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 69.8382 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0011 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9997 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9999 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0008 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -107.2347 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0176 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 107.2729 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 72.7664 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9813 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -72.7259 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.001 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9989 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9999 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0003 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9999 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.001 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9997 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9989 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0004 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0194 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 108.8436 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -108.8065 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.4101 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -12.5858 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 129.7641 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 121.4484 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) -129.7274 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) 12.6226 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0193 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -108.6117 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 108.5745 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.1565 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 12.5642 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -130.2497 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -121.195 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) 130.2127 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) -12.6012 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794821 -0.688218 -0.000344 2 6 0 0.831395 0.727737 -0.000307 3 6 0 2.086589 1.375018 -0.000283 4 6 0 3.278904 0.657026 -0.000318 5 6 0 3.243085 -0.741398 -0.000358 6 6 0 2.015745 -1.397884 -0.000360 7 6 0 -0.414137 -1.512029 -0.000340 8 6 0 -0.334475 1.603422 -0.000267 9 1 0 2.116889 2.464795 -0.000250 10 1 0 4.233305 1.180473 -0.000317 11 1 0 4.169499 -1.312902 -0.000388 12 1 0 1.992333 -2.487823 -0.000386 13 1 0 -0.628667 -2.060563 -0.907922 14 1 0 -0.567985 2.131912 -0.910324 15 16 0 -2.148088 -0.000932 0.000444 16 8 0 -2.798117 -0.007097 -1.264751 17 8 0 -2.797094 -0.007186 1.266163 18 1 0 -0.628270 -2.061105 0.907009 19 1 0 -0.567578 2.132340 0.909646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416427 0.000000 3 C 2.434257 1.412262 0.000000 4 C 2.824951 2.448530 1.391807 0.000000 5 C 2.448842 2.823935 2.411784 1.398883 0.000000 6 C 1.412190 2.433300 2.773807 2.412100 1.391883 7 C 1.462957 2.562792 3.819512 4.282914 3.737532 8 C 2.554784 1.458107 2.431814 3.735261 4.277513 9 H 3.418970 2.160987 1.090198 2.149025 3.398234 10 H 3.913461 3.431903 2.155513 1.088521 2.161972 11 H 3.432008 3.912435 3.400504 2.161892 1.088513 12 H 2.161623 3.418714 3.863991 3.397843 2.148111 13 H 2.175626 3.275693 4.472096 4.845425 4.189789 14 H 3.261662 2.181308 2.906514 4.219236 4.858827 15 S 3.022098 3.067292 4.452609 5.466731 5.441786 16 O 3.869348 3.913075 5.231584 6.242598 6.215626 17 O 3.869069 3.912798 5.231131 6.242027 6.215055 18 H 2.175614 3.275894 4.472201 4.845357 4.189550 19 H 3.261865 2.181295 2.906219 4.219006 4.858768 6 7 8 9 10 6 C 0.000000 7 C 2.432562 0.000000 8 C 3.812004 3.116469 0.000000 9 H 3.864003 4.713939 2.598297 0.000000 10 H 3.400808 5.371060 4.587319 2.475621 0.000000 11 H 2.155430 4.587959 5.365699 4.299326 2.494191 12 H 1.090190 2.596781 4.706625 4.954184 4.298645 13 H 2.873278 1.081951 3.786182 5.370364 5.913276 14 H 4.468015 3.758995 1.077976 2.854399 4.978527 15 S 4.391922 2.300000 2.421393 4.926443 6.489830 16 O 5.167808 3.089808 3.203470 5.645042 7.242238 17 O 5.167353 3.089833 3.203497 5.644619 7.241617 18 H 2.872977 1.081952 3.786585 5.370548 5.913204 19 H 4.468126 3.759394 1.077976 2.853910 4.978209 11 12 13 14 15 11 H 0.000000 12 H 2.473963 0.000000 13 H 4.940143 2.806388 0.000000 14 H 5.927772 5.359586 4.192915 0.000000 15 S 6.452377 4.829877 2.715851 2.806287 0.000000 16 O 7.200793 5.540851 3.008415 3.110380 1.422425 17 O 7.200171 5.540426 3.693925 3.779122 1.422425 18 H 4.939814 2.805889 1.814931 4.570309 2.715883 19 H 5.927711 5.359777 4.570309 1.819970 2.806334 16 17 18 19 16 O 0.000000 17 O 2.530914 0.000000 18 H 3.693742 3.008550 0.000000 19 H 3.778955 3.110533 4.193885 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794821 -0.688218 -0.000344 2 6 0 0.831395 0.727737 -0.000307 3 6 0 2.086589 1.375018 -0.000283 4 6 0 3.278904 0.657026 -0.000318 5 6 0 3.243085 -0.741398 -0.000358 6 6 0 2.015745 -1.397884 -0.000360 7 6 0 -0.414137 -1.512029 -0.000340 8 6 0 -0.334475 1.603422 -0.000267 9 1 0 2.116889 2.464795 -0.000250 10 1 0 4.233305 1.180473 -0.000317 11 1 0 4.169499 -1.312902 -0.000388 12 1 0 1.992333 -2.487823 -0.000386 13 1 0 -0.628667 -2.060563 -0.907922 14 1 0 -0.567985 2.131912 -0.910324 15 16 0 -2.148088 -0.000932 0.000444 16 8 0 -2.798117 -0.007097 -1.264751 17 8 0 -2.797094 -0.007186 1.266163 18 1 0 -0.628270 -2.061105 0.907009 19 1 0 -0.567578 2.132340 0.909646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3394706 0.5789533 0.5157837 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 330.1358536681 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) = 0.328682704774E-01 A.U. after 23 cycles NFock= 22 Conv=0.28D-08 -V/T= 1.0010 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=1.61D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=2.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.69D-04 Max=4.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=1.00D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.25D-05 Max=1.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.12D-06 Max=4.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=9.68D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=2.59D-07 Max=4.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.89D-08 Max=1.23D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.20D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=3.96D-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 -- -1.19499 -1.10685 -1.10344 -0.99799 -0.98846 Alpha occ. eigenvalues -- -0.88788 -0.85373 -0.78035 -0.74340 -0.73109 Alpha occ. eigenvalues -- -0.63008 -0.58331 -0.58319 -0.57876 -0.55748 Alpha occ. eigenvalues -- -0.55369 -0.54512 -0.53983 -0.52406 -0.52276 Alpha occ. eigenvalues -- -0.46987 -0.46002 -0.45867 -0.45341 -0.45025 Alpha occ. eigenvalues -- -0.39518 -0.35845 -0.34804 -0.32344 Alpha virt. eigenvalues -- -0.07373 0.00482 0.00516 0.01072 0.05730 Alpha virt. eigenvalues -- 0.08916 0.09761 0.13551 0.14971 0.16224 Alpha virt. eigenvalues -- 0.17555 0.17749 0.17830 0.18443 0.20184 Alpha virt. eigenvalues -- 0.20212 0.20713 0.21081 0.21767 0.21991 Alpha virt. eigenvalues -- 0.22112 0.22264 0.22840 0.26143 0.26635 Alpha virt. eigenvalues -- 0.26789 0.28557 0.30968 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.973929 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.973220 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166574 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143320 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143624 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167944 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.508098 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.490649 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848009 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852269 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852335 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848672 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.829285 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832524 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.259490 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.724121 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.724112 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829293 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.832532 Mulliken charges: 1 1 C 0.026071 2 C 0.026780 3 C -0.166574 4 C -0.143320 5 C -0.143624 6 C -0.167944 7 C -0.508098 8 C -0.490649 9 H 0.151991 10 H 0.147731 11 H 0.147665 12 H 0.151328 13 H 0.170715 14 H 0.167476 15 S 1.740510 16 O -0.724121 17 O -0.724112 18 H 0.170707 19 H 0.167468 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026071 2 C 0.026780 3 C -0.014583 4 C 0.004412 5 C 0.004041 6 C -0.016616 7 C -0.166676 8 C -0.155705 15 S 1.740510 16 O -0.724121 17 O -0.724112 APT charges: 1 1 C 0.026071 2 C 0.026780 3 C -0.166574 4 C -0.143320 5 C -0.143624 6 C -0.167944 7 C -0.508098 8 C -0.490649 9 H 0.151991 10 H 0.147731 11 H 0.147665 12 H 0.151328 13 H 0.170715 14 H 0.167476 15 S 1.740510 16 O -0.724121 17 O -0.724112 18 H 0.170707 19 H 0.167468 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026071 2 C 0.026780 3 C -0.014583 4 C 0.004412 5 C 0.004041 6 C -0.016616 7 C -0.166676 8 C -0.155705 15 S 1.740510 16 O -0.724121 17 O -0.724112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0428 Y= -0.0508 Z= -0.0011 Tot= 3.0432 N-N= 3.301358536681D+02 E-N=-5.886088356575D+02 KE=-3.414957666812D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.653 6.008 123.139 -0.008 0.000 43.597 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 -0.000000338 0.000102711 -0.000001157 2 6 -0.000004543 -0.000117445 -0.000001455 3 6 0.000041172 -0.000056326 0.000002453 4 6 -0.000040694 0.000025332 -0.000000078 5 6 -0.000044031 -0.000024034 0.000000057 6 6 0.000048567 0.000052352 0.000002369 7 6 -0.054376514 0.047395967 0.000023941 8 6 -0.053915826 -0.047707722 0.000020482 9 1 0.000011198 0.000014642 -0.000000010 10 1 -0.000017973 -0.000002815 -0.000000116 11 1 -0.000018613 0.000004697 -0.000000155 12 1 0.000008235 -0.000010888 -0.000000068 13 1 -0.000020925 -0.000021996 0.000012179 14 1 -0.000019381 0.000039504 0.000011246 15 16 0.108441376 0.000270052 -0.000043261 16 8 -0.000028585 0.000008998 0.000029027 17 8 -0.000028587 0.000009003 -0.000029911 18 1 -0.000018261 -0.000025827 -0.000013393 19 1 -0.000016278 0.000043795 -0.000012150 ------------------------------------------------------------------- Cartesian Forces: Max 0.108441376 RMS 0.019710975 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068492466 RMS 0.009461698 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03061 -0.00286 -0.00029 0.00424 0.00998 Eigenvalues --- 0.01137 0.01160 0.01255 0.01770 0.02228 Eigenvalues --- 0.02276 0.02653 0.02742 0.02853 0.02950 Eigenvalues --- 0.03370 0.03472 0.03769 0.04569 0.04607 Eigenvalues --- 0.04941 0.05357 0.05759 0.06416 0.08757 Eigenvalues --- 0.10907 0.11172 0.11265 0.11365 0.13385 Eigenvalues --- 0.15065 0.15355 0.16522 0.23081 0.25649 Eigenvalues --- 0.25790 0.26210 0.26506 0.27063 0.27204 Eigenvalues --- 0.27778 0.28127 0.39334 0.40112 0.47260 Eigenvalues --- 0.49851 0.51271 0.52575 0.53424 0.54270 Eigenvalues --- 0.68244 Eigenvectors required to have negative eigenvalues: R17 R14 A31 A22 A24 1 0.75023 0.51522 -0.17887 -0.09688 -0.09684 D22 D19 D21 D24 A28 1 0.09646 0.09644 -0.09623 -0.09622 -0.09389 RFO step: Lambda0=7.719483691D-02 Lambda=-2.39787996D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.04416867 RMS(Int)= 0.00556719 Iteration 2 RMS(Cart)= 0.00766865 RMS(Int)= 0.00085076 Iteration 3 RMS(Cart)= 0.00002169 RMS(Int)= 0.00085064 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67666 -0.00661 0.00000 -0.00044 -0.00057 2.67609 R2 2.66865 -0.00039 0.00000 0.00363 0.00360 2.67226 R3 2.76459 -0.00332 0.00000 -0.00735 -0.00719 2.75740 R4 2.66879 -0.00040 0.00000 0.00336 0.00331 2.67210 R5 2.75542 -0.00332 0.00000 -0.01678 -0.01701 2.73842 R6 2.63013 0.00033 0.00000 -0.00180 -0.00178 2.62836 R7 2.06018 0.00001 0.00000 0.00041 0.00041 2.06059 R8 2.64351 0.00079 0.00000 0.00094 0.00102 2.64453 R9 2.05701 -0.00002 0.00000 -0.00007 -0.00007 2.05693 R10 2.63028 0.00033 0.00000 -0.00171 -0.00166 2.62862 R11 2.05699 -0.00002 0.00000 -0.00004 -0.00004 2.05695 R12 2.06016 0.00001 0.00000 0.00052 0.00052 2.06068 R13 2.04459 0.00001 0.00000 -0.00106 -0.00106 2.04353 R14 4.34637 -0.06849 0.00000 -0.01641 -0.01616 4.33021 R15 2.04459 0.00001 0.00000 -0.00043 -0.00043 2.04417 R16 2.03708 0.00001 0.00000 -0.00778 -0.00778 2.02930 R17 4.57577 -0.06811 0.00000 0.25862 0.25847 4.83424 R18 2.03708 0.00001 0.00000 -0.00711 -0.00711 2.02997 R19 2.68799 -0.00001 0.00000 -0.00113 -0.00113 2.68686 R20 2.68799 -0.00001 0.00000 -0.00181 -0.00181 2.68618 A1 2.07149 0.00156 0.00000 -0.00335 -0.00335 2.06814 A2 2.19477 -0.00712 0.00000 0.01461 0.01431 2.20908 A3 2.01692 0.00556 0.00000 -0.01127 -0.01098 2.00594 A4 2.07273 0.00158 0.00000 -0.00038 -0.00022 2.07251 A5 2.18918 -0.00715 0.00000 0.00561 0.00490 2.19407 A6 2.02127 0.00558 0.00000 -0.00523 -0.00470 2.01658 A7 2.12346 -0.00140 0.00000 0.00241 0.00228 2.12574 A8 2.07471 0.00071 0.00000 -0.00235 -0.00229 2.07242 A9 2.08502 0.00069 0.00000 -0.00006 0.00001 2.08503 A10 2.08721 -0.00017 0.00000 -0.00139 -0.00138 2.08583 A11 2.09791 0.00008 0.00000 0.00094 0.00093 2.09885 A12 2.09806 0.00009 0.00000 0.00045 0.00045 2.09851 A13 2.08757 -0.00017 0.00000 -0.00081 -0.00078 2.08679 A14 2.09794 0.00009 0.00000 0.00020 0.00019 2.09813 A15 2.09768 0.00008 0.00000 0.00061 0.00060 2.09827 A16 2.12391 -0.00140 0.00000 0.00352 0.00344 2.12735 A17 2.07584 0.00071 0.00000 -0.00182 -0.00179 2.07405 A18 2.08344 0.00069 0.00000 -0.00169 -0.00166 2.08178 A19 2.03683 0.00000 0.00000 0.01128 0.01153 2.04836 A20 1.82661 0.00009 0.00000 0.04216 0.04236 1.86898 A21 2.03681 0.00000 0.00000 0.00404 0.00461 2.04142 A22 1.75574 -0.00003 0.00000 -0.05697 -0.05635 1.69939 A23 1.98990 -0.00001 0.00000 0.02144 0.01938 2.00928 A24 1.75578 -0.00003 0.00000 -0.04152 -0.04264 1.71314 A25 2.05738 0.00002 0.00000 0.03176 0.02799 2.08537 A26 1.77314 -0.00001 0.00000 -0.02214 -0.02248 1.75066 A27 2.05737 0.00001 0.00000 0.02394 0.02136 2.07872 A28 1.73436 0.00001 0.00000 -0.07423 -0.07370 1.66066 A29 2.01000 -0.00003 0.00000 0.03051 0.02519 2.03519 A30 1.73441 0.00001 0.00000 -0.05235 -0.05133 1.68308 A31 1.44108 0.01420 0.00000 -0.04027 -0.04081 1.40027 A32 1.91917 -0.00316 0.00000 -0.01298 -0.01284 1.90633 A33 1.91919 -0.00316 0.00000 0.00030 0.00020 1.91940 A34 1.92292 -0.00312 0.00000 -0.00439 -0.00462 1.91830 A35 1.92295 -0.00311 0.00000 0.01136 0.01093 1.93387 A36 2.19315 0.00241 0.00000 0.02207 0.02195 2.21510 D1 0.00000 0.00000 0.00000 -0.00064 -0.00103 -0.00104 D2 -3.14158 0.00000 0.00000 0.00676 0.00593 -3.13564 D3 3.14157 0.00000 0.00000 -0.00801 -0.00848 3.13308 D4 -0.00001 0.00000 0.00000 -0.00060 -0.00152 -0.00153 D5 -0.00001 0.00000 0.00000 -0.00371 -0.00338 -0.00339 D6 3.14159 0.00000 0.00000 -0.00094 -0.00081 3.14078 D7 -3.14159 0.00000 0.00000 0.00291 0.00322 -3.13837 D8 0.00002 0.00000 0.00000 0.00569 0.00579 0.00581 D9 1.92200 0.00001 0.00000 -0.07823 -0.07867 1.84333 D10 -0.00032 0.00000 0.00000 -0.04107 -0.04247 -0.04279 D11 -1.92266 -0.00001 0.00000 -0.01927 -0.01968 -1.94235 D12 -1.21962 0.00001 0.00000 -0.08539 -0.08589 -1.30551 D13 3.14125 0.00000 0.00000 -0.04823 -0.04969 3.09156 D14 1.21891 -0.00002 0.00000 -0.02643 -0.02690 1.19200 D15 0.00002 0.00000 0.00000 0.00460 0.00479 0.00481 D16 -3.14159 0.00000 0.00000 0.00150 0.00150 -3.14009 D17 -3.14159 0.00000 0.00000 -0.00211 -0.00148 3.14012 D18 -0.00001 0.00000 0.00000 -0.00520 -0.00477 -0.00479 D19 -1.87160 -0.00001 0.00000 0.12946 0.13076 -1.74084 D20 0.00031 0.00000 0.00000 0.03926 0.03876 0.03906 D21 1.87227 0.00001 0.00000 -0.02780 -0.02873 1.84354 D22 1.27001 0.00000 0.00000 0.13667 0.13753 1.40754 D23 -3.14127 0.00000 0.00000 0.04647 0.04553 -3.09574 D24 -1.26931 0.00001 0.00000 -0.02058 -0.02196 -1.29127 D25 -0.00002 0.00000 0.00000 -0.00420 -0.00412 -0.00414 D26 3.14157 0.00000 0.00000 -0.00438 -0.00445 3.13713 D27 3.14159 0.00000 0.00000 -0.00109 -0.00080 3.14079 D28 0.00000 0.00000 0.00000 -0.00126 -0.00113 -0.00113 D29 0.00000 0.00000 0.00000 -0.00021 -0.00035 -0.00036 D30 3.14159 0.00000 0.00000 -0.00026 -0.00035 3.14124 D31 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D32 0.00000 0.00000 0.00000 -0.00008 -0.00002 -0.00002 D33 0.00002 0.00000 0.00000 0.00418 0.00412 0.00414 D34 -3.14159 0.00000 0.00000 0.00139 0.00154 -3.14005 D35 -3.14157 0.00000 0.00000 0.00423 0.00411 -3.13746 D36 0.00001 0.00000 0.00000 0.00144 0.00153 0.00154 D37 0.00034 0.00000 0.00000 0.04355 0.04311 0.04344 D38 1.89968 0.00155 0.00000 0.02540 0.02547 1.92514 D39 -1.89903 -0.00155 0.00000 0.04513 0.04504 -1.85399 D40 -2.11901 -0.00001 0.00000 0.03912 0.03943 -2.07958 D41 -0.21966 0.00153 0.00000 0.02097 0.02179 -0.19787 D42 2.26481 -0.00156 0.00000 0.04070 0.04137 2.30618 D43 2.11967 0.00002 0.00000 0.04650 0.04525 2.16492 D44 -2.26417 0.00156 0.00000 0.02836 0.02761 -2.23656 D45 0.22031 -0.00153 0.00000 0.04809 0.04718 0.26749 D46 -0.00034 0.00000 0.00000 -0.04339 -0.04281 -0.04315 D47 -1.89563 -0.00156 0.00000 -0.01578 -0.01566 -1.91129 D48 1.89498 0.00156 0.00000 -0.05707 -0.05702 1.83797 D49 2.11458 0.00001 0.00000 -0.04167 -0.04166 2.07292 D50 0.21929 -0.00155 0.00000 -0.01406 -0.01452 0.20477 D51 -2.27329 0.00158 0.00000 -0.05536 -0.05587 -2.32915 D52 -2.11525 -0.00002 0.00000 -0.04418 -0.04318 -2.15843 D53 2.27264 -0.00158 0.00000 -0.01657 -0.01603 2.25661 D54 -0.21993 0.00155 0.00000 -0.05787 -0.05738 -0.27731 Item Value Threshold Converged? Maximum Force 0.068492 0.000450 NO RMS Force 0.009462 0.000300 NO Maximum Displacement 0.157443 0.001800 NO RMS Displacement 0.048261 0.001200 NO Predicted change in Energy= 1.678611D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795977 -0.661712 -0.019739 2 6 0 0.852882 0.753269 -0.019801 3 6 0 2.118724 1.382959 0.004171 4 6 0 3.301187 0.650857 0.021961 5 6 0 3.246229 -0.747486 0.021180 6 6 0 2.010438 -1.385754 0.003062 7 6 0 -0.409818 -1.483310 -0.032416 8 6 0 -0.288719 1.645706 -0.034400 9 1 0 2.162407 2.472497 0.005556 10 1 0 4.262292 1.161614 0.036077 11 1 0 4.164514 -1.331767 0.034669 12 1 0 1.973048 -2.475576 0.004002 13 1 0 -0.664967 -1.977248 -0.959955 14 1 0 -0.596277 2.095328 -0.959828 15 16 0 -2.199222 -0.053850 0.041199 16 8 0 -2.872422 -0.081604 -1.210848 17 8 0 -2.794516 -0.087152 1.331582 18 1 0 -0.627810 -2.048338 0.863885 19 1 0 -0.555793 2.167152 0.865992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416125 0.000000 3 C 2.435346 1.414015 0.000000 4 C 2.828543 2.450801 1.390866 0.000000 5 C 2.452094 2.825252 2.410467 1.399423 0.000000 6 C 1.414098 2.432258 2.770830 2.411260 1.391004 7 C 1.459152 2.568434 3.822349 4.281259 3.729743 8 C 2.549698 1.449107 2.422046 3.725632 4.269229 9 H 3.419216 2.161306 1.090415 2.148363 3.397530 10 H 3.917010 3.434231 2.155202 1.088483 2.162700 11 H 3.434964 3.913726 3.399401 2.162474 1.088492 12 H 2.162443 3.417715 3.861284 3.396890 2.146527 13 H 2.179220 3.262435 4.468721 4.858135 4.215732 14 H 3.228531 2.187427 2.967827 4.270906 4.879429 15 S 3.056865 3.157610 4.550873 5.545402 5.489486 16 O 3.900311 3.999188 5.341606 6.337963 6.276877 17 O 3.879153 3.979454 5.297468 6.278324 6.216412 18 H 2.175016 3.289735 4.478432 4.840610 4.172594 19 H 3.257955 2.183589 2.917316 4.229401 4.864585 6 7 8 9 10 6 C 0.000000 7 C 2.422481 0.000000 8 C 3.804902 3.131359 0.000000 9 H 3.861244 4.718706 2.587122 0.000000 10 H 3.400150 5.369257 4.577228 2.475654 0.000000 11 H 2.154984 4.577333 5.357369 4.299036 2.495298 12 H 1.090463 2.581466 4.701280 4.951696 4.297769 13 H 2.904318 1.081391 3.758193 5.359710 5.926417 14 H 4.454218 3.701555 1.073858 2.946958 5.046716 15 S 4.415502 2.291450 2.558168 5.040586 6.574841 16 O 5.197761 3.068861 3.323124 5.775169 7.348780 17 O 5.151594 3.081644 3.338820 5.734216 7.282601 18 H 2.853137 1.081727 3.816787 5.381449 5.907805 19 H 4.466915 3.762222 1.074215 2.867437 4.991373 11 12 13 14 15 11 H 0.000000 12 H 2.472198 0.000000 13 H 4.972908 2.852484 0.000000 14 H 5.949718 5.331376 4.073156 0.000000 15 S 6.490782 4.824311 2.656258 2.861897 0.000000 16 O 7.254840 5.539454 2.920492 3.159570 1.421827 17 O 7.187430 5.495152 3.654939 3.853055 1.421468 18 H 4.916040 2.772434 1.825603 4.527350 2.669107 19 H 5.934209 5.356583 4.530127 1.827680 2.883399 16 17 18 19 16 O 0.000000 17 O 2.543629 0.000000 18 H 3.634673 2.959663 0.000000 19 H 3.838872 3.211003 4.216106 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791235 -0.662616 -0.031139 2 6 0 0.874505 0.751052 -0.026860 3 6 0 2.151732 1.356950 0.005013 4 6 0 3.320243 0.602872 0.026389 5 6 0 3.239233 -0.794195 0.021323 6 6 0 1.991863 -1.409247 -0.004576 7 6 0 -0.429589 -1.461540 -0.051980 8 6 0 -0.250179 1.664666 -0.044386 9 1 0 2.215709 2.445476 0.009740 10 1 0 4.290621 1.095570 0.046597 11 1 0 4.146392 -1.395539 0.037551 12 1 0 1.934161 -2.498180 -0.006949 13 1 0 -0.689386 -1.948048 -0.982153 14 1 0 -0.544797 2.122522 -0.969988 15 16 0 -2.192374 0.000840 0.017132 16 8 0 -2.859877 -0.010865 -1.238215 17 8 0 -2.794456 -0.024945 1.304534 18 1 0 -0.662434 -2.024897 0.841633 19 1 0 -0.511864 2.188494 0.856204 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3307912 0.5671213 0.5066363 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1721979310 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: "H:\Desktop\labs\year_3\Comp_TS\chele_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.001523 -0.001411 0.005490 Ang= -0.67 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) = 0.494839950742E-01 A.U. after 19 cycles NFock= 18 Conv=0.63D-08 -V/T= 1.0014 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 0.001189017 -0.001646062 -0.000227501 2 6 0.001355949 0.000776441 -0.000197943 3 6 0.000233655 -0.000069005 0.000487541 4 6 -0.000154335 -0.000048690 -0.000002835 5 6 -0.000151681 0.000069906 0.000009610 6 6 0.000181153 0.000033378 0.000451356 7 6 -0.054650323 0.042657486 0.002144087 8 6 -0.049870995 -0.042505878 0.001863061 9 1 -0.000013750 -0.000017461 -0.000006871 10 1 -0.000007997 -0.000011115 -0.000031876 11 1 -0.000004648 0.000010464 -0.000036553 12 1 -0.000013038 0.000021658 -0.000019566 13 1 0.001457550 -0.001211348 -0.000137960 14 1 0.000494453 0.000519894 -0.000530157 15 16 0.098805769 0.002136166 -0.003734636 16 8 -0.000890058 -0.000100497 0.000274657 17 8 -0.000717704 -0.000137422 -0.000113129 18 1 0.001719165 -0.001871174 -0.000349042 19 1 0.001037819 0.001393260 0.000157758 ------------------------------------------------------------------- Cartesian Forces: Max 0.098805769 RMS 0.018215111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060864561 RMS 0.008309543 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03474 -0.00295 -0.00014 0.00424 0.00995 Eigenvalues --- 0.01137 0.01160 0.01255 0.01769 0.02227 Eigenvalues --- 0.02275 0.02653 0.02742 0.02852 0.02950 Eigenvalues --- 0.03386 0.03474 0.03766 0.04559 0.04603 Eigenvalues --- 0.04922 0.05353 0.05761 0.06429 0.08755 Eigenvalues --- 0.10907 0.11153 0.11264 0.11352 0.13371 Eigenvalues --- 0.15065 0.15354 0.16520 0.23075 0.25649 Eigenvalues --- 0.25789 0.26210 0.26505 0.27061 0.27196 Eigenvalues --- 0.27777 0.28126 0.39329 0.40086 0.47247 Eigenvalues --- 0.49851 0.51270 0.52568 0.53423 0.54270 Eigenvalues --- 0.68241 Eigenvectors required to have negative eigenvalues: R17 R14 A31 D22 D19 1 0.76145 0.50102 -0.17570 0.11724 0.11564 A28 A22 A24 A30 D21 1 -0.09932 -0.09721 -0.09494 -0.08718 -0.08492 RFO step: Lambda0=6.533060160D-02 Lambda=-2.21888252D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.350 Iteration 1 RMS(Cart)= 0.04846182 RMS(Int)= 0.00608230 Iteration 2 RMS(Cart)= 0.00844628 RMS(Int)= 0.00077634 Iteration 3 RMS(Cart)= 0.00002646 RMS(Int)= 0.00077616 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67609 -0.00426 0.00000 0.00114 0.00105 2.67714 R2 2.67226 -0.00035 0.00000 0.00362 0.00359 2.67585 R3 2.75740 -0.00197 0.00000 -0.00639 -0.00620 2.75120 R4 2.67210 -0.00031 0.00000 0.00298 0.00292 2.67502 R5 2.73842 -0.00144 0.00000 -0.01520 -0.01541 2.72301 R6 2.62836 0.00020 0.00000 -0.00191 -0.00188 2.62648 R7 2.06059 -0.00002 0.00000 0.00033 0.00033 2.06091 R8 2.64453 0.00063 0.00000 0.00101 0.00110 2.64562 R9 2.05693 -0.00001 0.00000 -0.00006 -0.00006 2.05688 R10 2.62862 0.00021 0.00000 -0.00180 -0.00175 2.62686 R11 2.05695 -0.00001 0.00000 0.00006 0.00006 2.05701 R12 2.06068 -0.00002 0.00000 0.00050 0.00050 2.06118 R13 2.04353 0.00033 0.00000 -0.00045 -0.00045 2.04308 R14 4.33021 -0.06086 0.00000 -0.02084 -0.02056 4.30965 R15 2.04417 0.00034 0.00000 0.00072 0.00072 2.04489 R16 2.02930 0.00053 0.00000 -0.00589 -0.00589 2.02341 R17 4.83424 -0.05917 0.00000 0.26458 0.26436 5.09859 R18 2.02997 0.00055 0.00000 -0.00457 -0.00457 2.02541 R19 2.68686 0.00018 0.00000 -0.00062 -0.00062 2.68624 R20 2.68618 0.00020 0.00000 -0.00153 -0.00153 2.68466 A1 2.06814 0.00116 0.00000 -0.00422 -0.00423 2.06391 A2 2.20908 -0.00589 0.00000 0.01377 0.01345 2.22253 A3 2.00594 0.00473 0.00000 -0.00961 -0.00933 1.99661 A4 2.07251 0.00118 0.00000 0.00033 0.00048 2.07300 A5 2.19407 -0.00602 0.00000 0.00263 0.00187 2.19594 A6 2.01658 0.00484 0.00000 -0.00302 -0.00245 2.01413 A7 2.12574 -0.00119 0.00000 0.00198 0.00184 2.12758 A8 2.07242 0.00058 0.00000 -0.00209 -0.00202 2.07040 A9 2.08503 0.00061 0.00000 0.00009 0.00015 2.08518 A10 2.08583 0.00001 0.00000 -0.00131 -0.00130 2.08452 A11 2.09885 0.00000 0.00000 0.00098 0.00098 2.09982 A12 2.09851 -0.00001 0.00000 0.00033 0.00033 2.09884 A13 2.08679 0.00002 0.00000 -0.00045 -0.00042 2.08637 A14 2.09813 -0.00002 0.00000 -0.00007 -0.00008 2.09805 A15 2.09827 0.00000 0.00000 0.00052 0.00050 2.09877 A16 2.12735 -0.00118 0.00000 0.00363 0.00355 2.13090 A17 2.07405 0.00058 0.00000 -0.00203 -0.00200 2.07206 A18 2.08178 0.00060 0.00000 -0.00161 -0.00157 2.08021 A19 2.04836 -0.00049 0.00000 0.00997 0.01033 2.05869 A20 1.86898 -0.00018 0.00000 0.04484 0.04484 1.91381 A21 2.04142 -0.00081 0.00000 -0.00201 -0.00147 2.03995 A22 1.69939 0.00125 0.00000 -0.05119 -0.05037 1.64902 A23 2.00928 -0.00033 0.00000 0.01458 0.01318 2.02246 A24 1.71314 0.00161 0.00000 -0.03155 -0.03255 1.68059 A25 2.08537 0.00000 0.00000 0.02711 0.02315 2.10852 A26 1.75066 -0.00065 0.00000 -0.02322 -0.02372 1.72694 A27 2.07872 -0.00039 0.00000 0.01451 0.01250 2.09123 A28 1.66066 0.00061 0.00000 -0.07733 -0.07683 1.58383 A29 2.03519 -0.00010 0.00000 0.01700 0.01267 2.04786 A30 1.68308 0.00122 0.00000 -0.03600 -0.03490 1.64818 A31 1.40027 0.01273 0.00000 -0.04191 -0.04249 1.35777 A32 1.90633 -0.00269 0.00000 -0.01697 -0.01676 1.88957 A33 1.91940 -0.00252 0.00000 0.00247 0.00249 1.92189 A34 1.91830 -0.00251 0.00000 -0.00645 -0.00687 1.91143 A35 1.93387 -0.00223 0.00000 0.01953 0.01912 1.95299 A36 2.21510 0.00148 0.00000 0.01808 0.01786 2.23295 D1 -0.00104 0.00000 0.00000 -0.00166 -0.00210 -0.00314 D2 -3.13564 0.00011 0.00000 0.00922 0.00828 -3.12737 D3 3.13308 -0.00010 0.00000 -0.01266 -0.01327 3.11981 D4 -0.00153 0.00001 0.00000 -0.00179 -0.00290 -0.00442 D5 -0.00339 -0.00007 0.00000 -0.00521 -0.00484 -0.00824 D6 3.14078 -0.00003 0.00000 -0.00098 -0.00084 3.13994 D7 -3.13837 0.00006 0.00000 0.00444 0.00482 -3.13355 D8 0.00581 0.00010 0.00000 0.00867 0.00882 0.01463 D9 1.84333 0.00117 0.00000 -0.07964 -0.08001 1.76332 D10 -0.04279 0.00000 0.00000 -0.05056 -0.05209 -0.09488 D11 -1.94235 -0.00146 0.00000 -0.03964 -0.04008 -1.98243 D12 -1.30551 0.00107 0.00000 -0.09030 -0.09080 -1.39631 D13 3.09156 -0.00010 0.00000 -0.06121 -0.06289 3.02867 D14 1.19200 -0.00156 0.00000 -0.05029 -0.05087 1.14113 D15 0.00481 0.00007 0.00000 0.00751 0.00774 0.01255 D16 -3.14009 0.00004 0.00000 0.00228 0.00228 -3.13781 D17 3.14012 -0.00007 0.00000 -0.00225 -0.00156 3.13856 D18 -0.00479 -0.00010 0.00000 -0.00749 -0.00702 -0.01180 D19 -1.74084 -0.00040 0.00000 0.14113 0.14210 -1.59873 D20 0.03906 -0.00008 0.00000 0.04318 0.04245 0.08152 D21 1.84354 0.00085 0.00000 -0.00925 -0.00980 1.83374 D22 1.40754 -0.00029 0.00000 0.15169 0.15216 1.55971 D23 -3.09574 0.00004 0.00000 0.05373 0.05251 -3.04323 D24 -1.29127 0.00097 0.00000 0.00130 0.00026 -1.29101 D25 -0.00414 -0.00007 0.00000 -0.00647 -0.00638 -0.01052 D26 3.13713 -0.00005 0.00000 -0.00711 -0.00719 3.12994 D27 3.14079 -0.00003 0.00000 -0.00119 -0.00087 3.13992 D28 -0.00113 -0.00002 0.00000 -0.00183 -0.00168 -0.00281 D29 -0.00036 0.00000 0.00000 -0.00049 -0.00066 -0.00101 D30 3.14124 0.00001 0.00000 -0.00073 -0.00083 3.14042 D31 3.14157 -0.00001 0.00000 0.00015 0.00015 -3.14147 D32 -0.00002 0.00000 0.00000 -0.00009 -0.00002 -0.00004 D33 0.00414 0.00006 0.00000 0.00637 0.00631 0.01045 D34 -3.14005 0.00002 0.00000 0.00211 0.00229 -3.13776 D35 -3.13746 0.00006 0.00000 0.00660 0.00648 -3.13098 D36 0.00154 0.00002 0.00000 0.00235 0.00246 0.00400 D37 0.04344 0.00039 0.00000 0.04906 0.04865 0.09209 D38 1.92514 0.00187 0.00000 0.03035 0.03046 1.95561 D39 -1.85399 -0.00152 0.00000 0.04203 0.04200 -1.81199 D40 -2.07958 0.00044 0.00000 0.04534 0.04547 -2.03411 D41 -0.19787 0.00192 0.00000 0.02663 0.02728 -0.17059 D42 2.30618 -0.00147 0.00000 0.03831 0.03882 2.34500 D43 2.16492 0.00015 0.00000 0.04869 0.04761 2.21253 D44 -2.23656 0.00163 0.00000 0.02998 0.02942 -2.20714 D45 0.26749 -0.00176 0.00000 0.04166 0.04096 0.30845 D46 -0.04315 -0.00037 0.00000 -0.04821 -0.04756 -0.09070 D47 -1.91129 -0.00183 0.00000 -0.01690 -0.01688 -1.92818 D48 1.83797 0.00143 0.00000 -0.06112 -0.06125 1.77672 D49 2.07292 -0.00035 0.00000 -0.04573 -0.04529 2.02763 D50 0.20477 -0.00181 0.00000 -0.01442 -0.01461 0.19016 D51 -2.32915 0.00145 0.00000 -0.05863 -0.05898 -2.38813 D52 -2.15843 -0.00015 0.00000 -0.04765 -0.04653 -2.20496 D53 2.25661 -0.00161 0.00000 -0.01634 -0.01585 2.24076 D54 -0.27731 0.00165 0.00000 -0.06056 -0.06022 -0.33753 Item Value Threshold Converged? Maximum Force 0.060865 0.000450 NO RMS Force 0.008310 0.000300 NO Maximum Displacement 0.172317 0.001800 NO RMS Displacement 0.052910 0.001200 NO Predicted change in Energy= 1.445748D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795412 -0.633112 -0.044531 2 6 0 0.875089 0.781328 -0.045337 3 6 0 2.151018 1.391953 0.009029 4 6 0 3.322021 0.644309 0.048093 5 6 0 3.246132 -0.753634 0.046420 6 6 0 2.001995 -1.372408 0.006982 7 6 0 -0.409603 -1.449730 -0.069905 8 6 0 -0.243655 1.688935 -0.077105 9 1 0 2.209370 2.480976 0.011901 10 1 0 4.290090 1.140936 0.078660 11 1 0 4.155281 -1.351531 0.075654 12 1 0 1.949451 -2.461867 0.009544 13 1 0 -0.705728 -1.886993 -1.013304 14 1 0 -0.628718 2.052410 -1.007751 15 16 0 -2.247890 -0.109559 0.090189 16 8 0 -2.945179 -0.160058 -1.147506 17 8 0 -2.789979 -0.178338 1.401556 18 1 0 -0.617730 -2.042251 0.811323 19 1 0 -0.529221 2.214218 0.812436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416683 0.000000 3 C 2.437504 1.415561 0.000000 4 C 2.832691 2.452546 1.389872 0.000000 5 C 2.455367 2.826017 2.409194 1.400003 0.000000 6 C 1.416000 2.431303 2.768376 2.410665 1.390076 7 C 1.455873 2.574618 3.825986 4.280647 3.723234 8 C 2.544135 1.440954 2.414556 3.717656 4.261457 9 H 3.420527 2.161570 1.090589 2.147708 3.396877 10 H 3.921123 3.436121 2.154875 1.088453 2.163397 11 H 3.437920 3.914510 3.398266 2.162974 1.088525 12 H 2.163117 3.416955 3.859088 3.396139 2.144947 13 H 2.182695 3.248982 4.467399 4.874097 4.245552 14 H 3.188726 2.191649 3.032653 4.325032 4.898941 15 S 3.090946 3.250392 4.648820 5.620854 5.531820 16 O 3.928404 4.086005 5.451380 6.430728 6.333256 17 O 3.892687 4.055513 5.368277 6.313886 6.213050 18 H 2.171434 3.306807 4.483681 4.829261 4.144278 19 H 3.255201 2.181980 2.916379 4.228582 4.862944 6 7 8 9 10 6 C 0.000000 7 C 2.414061 0.000000 8 C 3.797609 3.143057 0.000000 9 H 3.858963 4.723998 2.579260 0.000000 10 H 3.399620 5.368494 4.569400 2.475795 0.000000 11 H 2.154482 4.568259 5.349617 4.298691 2.496112 12 H 1.090728 2.568242 4.695357 4.949673 4.296924 13 H 2.938970 1.081153 3.725217 5.350513 5.942974 14 H 4.436182 3.632155 1.070742 3.045998 5.119155 15 S 4.434325 2.280568 2.698059 5.155984 6.656505 16 O 5.222755 3.041977 3.444237 5.906663 7.452865 17 O 5.131633 3.073732 3.486676 5.830659 7.322426 18 H 2.821101 1.082110 3.853697 5.393621 5.895437 19 H 4.463149 3.770590 1.071799 2.865641 4.991605 11 12 13 14 15 11 H 0.000000 12 H 2.470405 0.000000 13 H 5.010185 2.902874 0.000000 14 H 5.970530 5.297221 3.940160 0.000000 15 S 6.522523 4.812228 2.599083 2.915699 0.000000 16 O 7.302894 5.531229 2.831158 3.206329 1.421496 17 O 7.167359 5.441912 3.618723 3.930909 1.420660 18 H 4.878518 2.722012 1.833335 4.480558 2.629212 19 H 5.933125 5.352964 4.492707 1.830071 2.979162 16 17 18 19 16 O 0.000000 17 O 2.553848 0.000000 18 H 3.577245 2.922535 0.000000 19 H 3.913491 3.344012 4.257389 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787000 -0.634403 -0.071033 2 6 0 0.921033 0.775844 -0.055945 3 6 0 2.218857 1.336203 0.017987 4 6 0 3.359750 0.543580 0.061064 5 6 0 3.230163 -0.850305 0.043711 6 6 0 1.963634 -1.420185 -0.015055 7 6 0 -0.448198 -1.403624 -0.117447 8 6 0 -0.161568 1.726211 -0.089487 9 1 0 2.319024 2.422077 0.033065 10 1 0 4.345827 1.002152 0.106833 11 1 0 4.115277 -1.483097 0.075876 12 1 0 1.869196 -2.506775 -0.024646 13 1 0 -0.750870 -1.819437 -1.068436 14 1 0 -0.522439 2.113799 -1.020098 15 16 0 -2.235171 0.004753 0.038098 16 8 0 -2.920677 -0.006111 -1.207139 17 8 0 -2.793426 -0.056511 1.343039 18 1 0 -0.688329 -1.996683 0.755239 19 1 0 -0.436165 2.252967 0.802633 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3195188 0.5557486 0.4978658 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2463241521 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: "H:\Desktop\labs\year_3\Comp_TS\chele_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.004235 -0.001376 0.005819 Ang= -0.84 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) = 0.635698132415E-01 A.U. after 20 cycles NFock= 19 Conv=0.23D-08 -V/T= 1.0019 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 0.000918624 -0.003598408 -0.001049339 2 6 0.001459633 0.001806721 -0.000794243 3 6 0.001197941 -0.000127877 0.001701522 4 6 -0.000556621 0.000576388 -0.000009524 5 6 -0.000599825 -0.000464294 0.000035997 6 6 0.001009201 -0.000005880 0.001550133 7 6 -0.051092052 0.037536782 0.004244929 8 6 -0.042806942 -0.036681750 0.003352179 9 1 -0.000022161 -0.000032874 -0.000031760 10 1 0.000008381 -0.000015943 -0.000115882 11 1 0.000018981 0.000007751 -0.000132492 12 1 -0.000017230 0.000035508 -0.000068855 13 1 0.002204838 -0.001543465 -0.000534051 14 1 0.000033068 0.000101246 -0.001273051 15 16 0.085361957 0.003607821 -0.006522892 16 8 -0.001419011 -0.000309024 0.000365286 17 8 -0.001009435 -0.000467745 0.000024540 18 1 0.003139942 -0.003565937 -0.000970901 19 1 0.002170709 0.003140979 0.000228406 ------------------------------------------------------------------- Cartesian Forces: Max 0.085361957 RMS 0.016031555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052009352 RMS 0.007008190 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04126 -0.00401 0.00093 0.00424 0.00980 Eigenvalues --- 0.01137 0.01159 0.01255 0.01769 0.02225 Eigenvalues --- 0.02271 0.02653 0.02741 0.02846 0.02950 Eigenvalues --- 0.03399 0.03481 0.03757 0.04537 0.04588 Eigenvalues --- 0.04868 0.05339 0.05751 0.06438 0.08748 Eigenvalues --- 0.10907 0.11095 0.11259 0.11328 0.13325 Eigenvalues --- 0.15064 0.15352 0.16516 0.23038 0.25648 Eigenvalues --- 0.25789 0.26209 0.26502 0.27051 0.27180 Eigenvalues --- 0.27776 0.28126 0.39282 0.40028 0.47209 Eigenvalues --- 0.49851 0.51268 0.52551 0.53422 0.54269 Eigenvalues --- 0.68231 Eigenvectors required to have negative eigenvalues: R17 R14 A31 D22 D19 1 -0.75380 -0.50158 0.17389 -0.14894 -0.14308 A28 A22 D12 D9 A24 1 0.11218 0.10062 0.09859 0.09298 0.08998 RFO step: Lambda0=4.998421864D-02 Lambda=-2.29838120D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.05639579 RMS(Int)= 0.00556367 Iteration 2 RMS(Cart)= 0.00769793 RMS(Int)= 0.00071747 Iteration 3 RMS(Cart)= 0.00002208 RMS(Int)= 0.00071735 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67714 -0.00210 0.00000 0.00247 0.00259 2.67974 R2 2.67585 0.00019 0.00000 0.00600 0.00599 2.68184 R3 2.75120 -0.00177 0.00000 -0.00633 -0.00595 2.74525 R4 2.67502 0.00033 0.00000 0.00522 0.00517 2.68019 R5 2.72301 -0.00052 0.00000 -0.01449 -0.01465 2.70836 R6 2.62648 -0.00032 0.00000 -0.00459 -0.00456 2.62191 R7 2.06091 -0.00003 0.00000 0.00018 0.00018 2.06110 R8 2.64562 0.00094 0.00000 0.00377 0.00383 2.64946 R9 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R10 2.62686 -0.00025 0.00000 -0.00432 -0.00428 2.62258 R11 2.05701 0.00001 0.00000 0.00023 0.00023 2.05725 R12 2.06118 -0.00003 0.00000 0.00042 0.00042 2.06160 R13 2.04308 0.00049 0.00000 0.00153 0.00153 2.04461 R14 4.30965 -0.05201 0.00000 -0.06326 -0.06297 4.24668 R15 2.04489 0.00056 0.00000 0.00384 0.00384 2.04873 R16 2.02341 0.00113 0.00000 -0.00229 -0.00229 2.02112 R17 5.09859 -0.04886 0.00000 0.25876 0.25832 5.35691 R18 2.02541 0.00115 0.00000 -0.00009 -0.00009 2.02531 R19 2.68624 0.00039 0.00000 0.00044 0.00044 2.68668 R20 2.68466 0.00043 0.00000 -0.00093 -0.00093 2.68373 A1 2.06391 0.00072 0.00000 -0.00521 -0.00527 2.05864 A2 2.22253 -0.00468 0.00000 0.01028 0.01016 2.23269 A3 1.99661 0.00396 0.00000 -0.00534 -0.00529 1.99132 A4 2.07300 0.00075 0.00000 0.00107 0.00118 2.07418 A5 2.19594 -0.00490 0.00000 -0.00304 -0.00378 2.19216 A6 2.01413 0.00414 0.00000 0.00172 0.00223 2.01636 A7 2.12758 -0.00095 0.00000 0.00114 0.00101 2.12858 A8 2.07040 0.00045 0.00000 -0.00276 -0.00271 2.06769 A9 2.08518 0.00050 0.00000 0.00155 0.00159 2.08677 A10 2.08452 0.00019 0.00000 -0.00093 -0.00092 2.08361 A11 2.09982 -0.00008 0.00000 0.00196 0.00196 2.10178 A12 2.09884 -0.00011 0.00000 -0.00104 -0.00104 2.09780 A13 2.08637 0.00022 0.00000 0.00035 0.00038 2.08675 A14 2.09805 -0.00013 0.00000 -0.00159 -0.00160 2.09644 A15 2.09877 -0.00010 0.00000 0.00124 0.00122 2.10000 A16 2.13090 -0.00093 0.00000 0.00337 0.00332 2.13422 A17 2.07206 0.00044 0.00000 -0.00298 -0.00297 2.06909 A18 2.08021 0.00049 0.00000 -0.00043 -0.00042 2.07979 A19 2.05869 -0.00078 0.00000 0.00748 0.00791 2.06661 A20 1.91381 -0.00007 0.00000 0.05070 0.05048 1.96430 A21 2.03995 -0.00151 0.00000 -0.01472 -0.01471 2.02524 A22 1.64902 0.00193 0.00000 -0.03858 -0.03764 1.61138 A23 2.02246 -0.00037 0.00000 0.00350 0.00313 2.02559 A24 1.68059 0.00278 0.00000 -0.00728 -0.00808 1.67251 A25 2.10852 0.00017 0.00000 0.02462 0.02024 2.12876 A26 1.72694 -0.00100 0.00000 -0.02796 -0.02856 1.69838 A27 2.09123 -0.00072 0.00000 0.00316 0.00241 2.09363 A28 1.58383 0.00053 0.00000 -0.08662 -0.08626 1.49757 A29 2.04786 0.00003 0.00000 0.00429 0.00215 2.05002 A30 1.64818 0.00237 0.00000 0.00172 0.00295 1.65113 A31 1.35777 0.01057 0.00000 -0.03928 -0.04029 1.31749 A32 1.88957 -0.00226 0.00000 -0.02462 -0.02433 1.86524 A33 1.92189 -0.00192 0.00000 0.00700 0.00724 1.92913 A34 1.91143 -0.00194 0.00000 -0.01368 -0.01440 1.89703 A35 1.95299 -0.00122 0.00000 0.03434 0.03418 1.98717 A36 2.23295 0.00074 0.00000 0.01178 0.01135 2.24430 D1 -0.00314 0.00001 0.00000 -0.00222 -0.00276 -0.00589 D2 -3.12737 0.00027 0.00000 0.01619 0.01508 -3.11229 D3 3.11981 -0.00023 0.00000 -0.02100 -0.02188 3.09793 D4 -0.00442 0.00003 0.00000 -0.00259 -0.00405 -0.00847 D5 -0.00824 -0.00019 0.00000 -0.00946 -0.00905 -0.01728 D6 3.13994 -0.00005 0.00000 -0.00158 -0.00145 3.13850 D7 -3.13355 0.00011 0.00000 0.00677 0.00731 -3.12624 D8 0.01463 0.00025 0.00000 0.01465 0.01491 0.02954 D9 1.76332 0.00168 0.00000 -0.07253 -0.07274 1.69058 D10 -0.09488 -0.00027 0.00000 -0.06168 -0.06339 -0.15828 D11 -1.98243 -0.00287 0.00000 -0.07762 -0.07785 -2.06027 D12 -1.39631 0.00142 0.00000 -0.09070 -0.09126 -1.48757 D13 3.02867 -0.00053 0.00000 -0.07986 -0.08191 2.94677 D14 1.14113 -0.00312 0.00000 -0.09580 -0.09636 1.04477 D15 0.01255 0.00018 0.00000 0.01259 0.01290 0.02545 D16 -3.13781 0.00007 0.00000 0.00337 0.00342 -3.13439 D17 3.13856 -0.00015 0.00000 -0.00398 -0.00322 3.13533 D18 -0.01180 -0.00026 0.00000 -0.01320 -0.01271 -0.02451 D19 -1.59873 -0.00006 0.00000 0.16011 0.16079 -1.43795 D20 0.08152 -0.00001 0.00000 0.04566 0.04445 0.12597 D21 1.83374 0.00199 0.00000 0.03143 0.03113 1.86487 D22 1.55971 0.00022 0.00000 0.17798 0.17811 1.73781 D23 -3.04323 0.00027 0.00000 0.06353 0.06177 -2.98146 D24 -1.29101 0.00227 0.00000 0.04930 0.04845 -1.24255 D25 -0.01052 -0.00018 0.00000 -0.01126 -0.01119 -0.02171 D26 3.12994 -0.00017 0.00000 -0.01258 -0.01269 3.11725 D27 3.13992 -0.00007 0.00000 -0.00194 -0.00158 3.13834 D28 -0.00281 -0.00006 0.00000 -0.00326 -0.00308 -0.00589 D29 -0.00101 0.00001 0.00000 -0.00055 -0.00075 -0.00177 D30 3.14042 0.00000 0.00000 -0.00151 -0.00159 3.13882 D31 -3.14147 -0.00001 0.00000 0.00076 0.00074 -3.14073 D32 -0.00004 -0.00001 0.00000 -0.00019 -0.00010 -0.00014 D33 0.01045 0.00018 0.00000 0.01100 0.01098 0.02143 D34 -3.13776 0.00004 0.00000 0.00307 0.00333 -3.13443 D35 -3.13098 0.00018 0.00000 0.01196 0.01183 -3.11916 D36 0.00400 0.00004 0.00000 0.00403 0.00417 0.00817 D37 0.09209 0.00089 0.00000 0.05538 0.05517 0.14726 D38 1.95561 0.00206 0.00000 0.03300 0.03317 1.98878 D39 -1.81199 -0.00131 0.00000 0.03164 0.03177 -1.78021 D40 -2.03411 0.00087 0.00000 0.04928 0.04915 -1.98496 D41 -0.17059 0.00204 0.00000 0.02690 0.02715 -0.14344 D42 2.34500 -0.00134 0.00000 0.02553 0.02575 2.37075 D43 2.21253 0.00053 0.00000 0.05304 0.05253 2.26506 D44 -2.20714 0.00170 0.00000 0.03066 0.03054 -2.17661 D45 0.30845 -0.00168 0.00000 0.02930 0.02914 0.33759 D46 -0.09070 -0.00082 0.00000 -0.05304 -0.05239 -0.14309 D47 -1.92818 -0.00191 0.00000 -0.01636 -0.01664 -1.94482 D48 1.77672 0.00096 0.00000 -0.06292 -0.06351 1.71320 D49 2.02763 -0.00065 0.00000 -0.04774 -0.04625 1.98139 D50 0.19016 -0.00175 0.00000 -0.01106 -0.01050 0.17966 D51 -2.38813 0.00113 0.00000 -0.05762 -0.05737 -2.44550 D52 -2.20496 -0.00044 0.00000 -0.05150 -0.05040 -2.25535 D53 2.24076 -0.00153 0.00000 -0.01482 -0.01465 2.22611 D54 -0.33753 0.00134 0.00000 -0.06138 -0.06152 -0.39905 Item Value Threshold Converged? Maximum Force 0.052009 0.000450 NO RMS Force 0.007008 0.000300 NO Maximum Displacement 0.217209 0.001800 NO RMS Displacement 0.060329 0.001200 NO Predicted change in Energy= 7.748625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789355 -0.600096 -0.076491 2 6 0 0.896325 0.813917 -0.079174 3 6 0 2.183151 1.402873 0.014503 4 6 0 3.338388 0.637123 0.078481 5 6 0 3.237699 -0.761287 0.076706 6 6 0 1.986120 -1.357554 0.013230 7 6 0 -0.420075 -1.404083 -0.112442 8 6 0 -0.201748 1.733605 -0.128892 9 1 0 2.257871 2.490987 0.018783 10 1 0 4.314820 1.115605 0.127159 11 1 0 4.136498 -1.373730 0.123915 12 1 0 1.914963 -2.446166 0.019057 13 1 0 -0.754905 -1.787794 -1.067062 14 1 0 -0.675769 2.000315 -1.049796 15 16 0 -2.281545 -0.172490 0.148753 16 8 0 -2.999560 -0.245089 -1.076194 17 8 0 -2.776763 -0.293280 1.474290 18 1 0 -0.591028 -2.045162 0.744972 19 1 0 -0.475645 2.287891 0.746548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418056 0.000000 3 C 2.441891 1.418296 0.000000 4 C 2.837657 2.453524 1.387457 0.000000 5 C 2.458422 2.826234 2.408221 1.402032 0.000000 6 C 1.419168 2.431353 2.767450 2.410731 1.387809 7 C 1.452725 2.579446 3.830392 4.281241 3.718639 8 C 2.535980 1.433201 2.411989 3.711852 4.254005 9 H 3.423509 2.162398 1.090685 2.146600 3.397161 10 H 3.926067 3.437978 2.153886 1.088454 2.164591 11 H 3.441226 3.914813 3.396624 2.163926 1.088648 12 H 2.164277 3.416930 3.858373 3.396519 2.142842 13 H 2.185543 3.235952 4.470158 4.893623 4.278179 14 H 3.139435 2.195707 3.108552 4.386884 4.920436 15 S 3.108699 3.335237 4.736380 5.678385 5.551029 16 O 3.934630 4.158541 5.546701 6.502396 6.363885 17 O 3.900802 4.138926 5.441384 6.341057 6.192417 18 H 2.160666 3.326525 4.485376 4.804079 4.093173 19 H 3.258541 2.176400 2.896263 4.209299 4.851299 6 7 8 9 10 6 C 0.000000 7 C 2.409924 0.000000 8 C 3.789754 3.145318 0.000000 9 H 3.858128 4.728656 2.577821 0.000000 10 H 3.398873 5.368935 4.565838 2.476784 0.000000 11 H 2.153285 4.562800 5.342268 4.298410 2.495715 12 H 1.090950 2.560397 4.687520 4.949047 4.296185 13 H 2.977475 1.081963 3.685973 5.344515 5.963053 14 H 4.414857 3.540330 1.069529 3.160516 5.203259 15 S 4.431219 2.247246 2.834755 5.264722 6.720988 16 O 5.223162 2.987612 3.555328 6.027078 7.536557 17 O 5.094353 3.050505 3.648172 5.934491 7.354608 18 H 2.765853 1.084143 3.897982 5.405574 5.868516 19 H 4.459519 3.790993 1.071750 2.836018 4.970558 11 12 13 14 15 11 H 0.000000 12 H 2.469075 0.000000 13 H 5.051307 2.956570 0.000000 14 H 5.993303 5.256000 3.788975 0.000000 15 S 6.529538 4.774631 2.533385 2.955692 0.000000 16 O 7.323756 5.495166 2.723691 3.231492 1.421728 17 O 7.126293 5.363293 3.574906 4.005716 1.420169 18 H 4.815188 2.639650 1.837543 4.426541 2.592340 19 H 5.921739 5.353088 4.469718 1.830191 3.110001 16 17 18 19 16 O 0.000000 17 O 2.560650 0.000000 18 H 3.515385 2.894552 0.000000 19 H 4.013542 3.533723 4.334590 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775586 -0.599786 -0.123096 2 6 0 0.969005 0.804539 -0.086448 3 6 0 2.287649 1.310393 0.043374 4 6 0 3.392507 0.473445 0.105366 5 6 0 3.206391 -0.915586 0.064778 6 6 0 1.921943 -1.431682 -0.034491 7 6 0 -0.480006 -1.326442 -0.199706 8 6 0 -0.069627 1.791192 -0.129180 9 1 0 2.428798 2.391358 0.077795 10 1 0 4.395411 0.889371 0.182321 11 1 0 4.065017 -1.583320 0.109999 12 1 0 1.784143 -2.513622 -0.058766 13 1 0 -0.820906 -1.664222 -1.169416 14 1 0 -0.510183 2.110105 -1.050102 15 16 0 -2.266832 0.010565 0.064451 16 8 0 -2.966336 0.013756 -1.173286 17 8 0 -2.791708 -0.113307 1.378241 18 1 0 -0.704931 -1.977473 0.637511 19 1 0 -0.324377 2.338747 0.756220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3047446 0.5475089 0.4916728 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5994874021 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: "H:\Desktop\labs\year_3\Comp_TS\chele_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.008890 -0.001167 0.006659 Ang= -1.28 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) = 0.709869610703E-01 A.U. after 20 cycles NFock= 19 Conv=0.52D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001292979 -0.004998697 -0.002742921 2 6 -0.001685859 0.003310292 -0.001951227 3 6 0.003663346 -0.000177888 0.003841141 4 6 -0.001512809 0.002698702 -0.000052796 5 6 -0.001737276 -0.002306795 0.000045345 6 6 0.002991787 -0.000258589 0.003439810 7 6 -0.043146035 0.031445188 0.006134083 8 6 -0.033467749 -0.031675289 0.004567711 9 1 -0.000038237 -0.000002689 -0.000068081 10 1 0.000047840 -0.000019563 -0.000231323 11 1 0.000062383 -0.000002650 -0.000272658 12 1 0.000000465 0.000010868 -0.000131163 13 1 0.002197512 -0.000846082 -0.001058098 14 1 -0.001216472 -0.001590862 -0.001262224 15 16 0.070364801 0.005338017 -0.008030698 16 8 -0.001943327 -0.000364115 0.000182141 17 8 -0.000955777 -0.000848113 0.000438447 18 1 0.003895849 -0.005093377 -0.002095240 19 1 0.003772536 0.005381642 -0.000752247 ------------------------------------------------------------------- Cartesian Forces: Max 0.070364801 RMS 0.013444299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042094855 RMS 0.005721377 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04648 -0.00657 0.00355 0.00444 0.00973 Eigenvalues --- 0.01136 0.01158 0.01255 0.01767 0.02221 Eigenvalues --- 0.02265 0.02653 0.02738 0.02836 0.02949 Eigenvalues --- 0.03402 0.03497 0.03740 0.04514 0.04559 Eigenvalues --- 0.04803 0.05319 0.05743 0.06451 0.08733 Eigenvalues --- 0.10907 0.11018 0.11254 0.11313 0.13237 Eigenvalues --- 0.15062 0.15350 0.16503 0.22968 0.25648 Eigenvalues --- 0.25787 0.26208 0.26498 0.27042 0.27173 Eigenvalues --- 0.27776 0.28126 0.39180 0.39926 0.47156 Eigenvalues --- 0.49850 0.51263 0.52526 0.53414 0.54265 Eigenvalues --- 0.68214 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 0.73047 0.50584 0.18309 0.17311 -0.16920 A28 D12 D9 A22 A24 1 -0.12711 -0.11930 -0.10940 -0.10001 -0.08352 RFO step: Lambda0=3.374322429D-02 Lambda=-2.73334148D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.06820686 RMS(Int)= 0.00483559 Iteration 2 RMS(Cart)= 0.00512153 RMS(Int)= 0.00091049 Iteration 3 RMS(Cart)= 0.00003753 RMS(Int)= 0.00090974 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00090974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67974 -0.00022 0.00000 0.00027 0.00031 2.68004 R2 2.68184 0.00159 0.00000 0.01852 0.01849 2.70033 R3 2.74525 -0.00293 0.00000 -0.01775 -0.01728 2.72797 R4 2.68019 0.00208 0.00000 0.01940 0.01932 2.69952 R5 2.70836 -0.00200 0.00000 -0.02354 -0.02384 2.68452 R6 2.62191 -0.00159 0.00000 -0.01649 -0.01644 2.60548 R7 2.06110 -0.00001 0.00000 0.00030 0.00030 2.06140 R8 2.64946 0.00234 0.00000 0.01596 0.01608 2.66553 R9 2.05688 0.00002 0.00000 0.00020 0.00020 2.05708 R10 2.62258 -0.00134 0.00000 -0.01547 -0.01542 2.60716 R11 2.05725 0.00004 0.00000 0.00052 0.00052 2.05776 R12 2.06160 -0.00001 0.00000 0.00057 0.00057 2.06217 R13 2.04461 0.00055 0.00000 0.00167 0.00167 2.04628 R14 4.24668 -0.04209 0.00000 -0.03488 -0.03441 4.21227 R15 2.04873 0.00074 0.00000 0.00544 0.00544 2.05417 R16 2.02112 0.00123 0.00000 0.00215 0.00215 2.02327 R17 5.35691 -0.03897 0.00000 0.23357 0.23306 5.58997 R18 2.02531 0.00120 0.00000 0.00501 0.00501 2.03032 R19 2.68668 0.00084 0.00000 0.00254 0.00254 2.68921 R20 2.68373 0.00081 0.00000 0.00024 0.00024 2.68397 A1 2.05864 0.00034 0.00000 -0.00623 -0.00627 2.05237 A2 2.23269 -0.00347 0.00000 0.00860 0.00812 2.24080 A3 1.99132 0.00311 0.00000 -0.00318 -0.00297 1.98835 A4 2.07418 0.00021 0.00000 -0.00068 -0.00050 2.07368 A5 2.19216 -0.00331 0.00000 -0.00067 -0.00206 2.19009 A6 2.01636 0.00308 0.00000 0.00058 0.00151 2.01787 A7 2.12858 -0.00070 0.00000 0.00172 0.00147 2.13006 A8 2.06769 0.00030 0.00000 -0.00743 -0.00734 2.06035 A9 2.08677 0.00040 0.00000 0.00550 0.00557 2.09234 A10 2.08361 0.00040 0.00000 -0.00035 -0.00035 2.08326 A11 2.10178 -0.00017 0.00000 0.00607 0.00607 2.10785 A12 2.09780 -0.00023 0.00000 -0.00572 -0.00573 2.09207 A13 2.08675 0.00045 0.00000 0.00112 0.00113 2.08788 A14 2.09644 -0.00025 0.00000 -0.00619 -0.00620 2.09024 A15 2.10000 -0.00020 0.00000 0.00507 0.00506 2.10506 A16 2.13422 -0.00072 0.00000 0.00380 0.00365 2.13787 A17 2.06909 0.00035 0.00000 -0.00745 -0.00742 2.06166 A18 2.07979 0.00037 0.00000 0.00349 0.00354 2.08333 A19 2.06661 -0.00088 0.00000 0.01302 0.01343 2.08003 A20 1.96430 -0.00043 0.00000 0.04265 0.04197 2.00627 A21 2.02524 -0.00181 0.00000 -0.01833 -0.01849 2.00675 A22 1.61138 0.00232 0.00000 -0.03853 -0.03736 1.57402 A23 2.02559 -0.00044 0.00000 -0.00156 -0.00169 2.02390 A24 1.67251 0.00355 0.00000 0.00605 0.00536 1.67787 A25 2.12876 0.00040 0.00000 0.02475 0.01888 2.14765 A26 1.69838 -0.00136 0.00000 -0.02608 -0.02651 1.67188 A27 2.09363 -0.00092 0.00000 -0.00576 -0.00548 2.08816 A28 1.49757 -0.00013 0.00000 -0.11830 -0.11753 1.38004 A29 2.05002 0.00018 0.00000 -0.00459 -0.00383 2.04619 A30 1.65113 0.00382 0.00000 0.05441 0.05549 1.70662 A31 1.31749 0.00829 0.00000 -0.04285 -0.04399 1.27350 A32 1.86524 -0.00182 0.00000 -0.03253 -0.03244 1.83280 A33 1.92913 -0.00143 0.00000 0.01189 0.01231 1.94144 A34 1.89703 -0.00162 0.00000 -0.02736 -0.02842 1.86861 A35 1.98717 -0.00024 0.00000 0.05310 0.05284 2.04001 A36 2.24430 0.00022 0.00000 0.00872 0.00819 2.25249 D1 -0.00589 0.00007 0.00000 -0.00027 -0.00085 -0.00674 D2 -3.11229 0.00054 0.00000 0.02763 0.02639 -3.08590 D3 3.09793 -0.00037 0.00000 -0.02836 -0.02931 3.06862 D4 -0.00847 0.00010 0.00000 -0.00045 -0.00208 -0.01055 D5 -0.01728 -0.00037 0.00000 -0.01663 -0.01617 -0.03345 D6 3.13850 -0.00008 0.00000 -0.00302 -0.00290 3.13560 D7 -3.12624 0.00014 0.00000 0.00737 0.00798 -3.11825 D8 0.02954 0.00043 0.00000 0.02098 0.02125 0.05079 D9 1.69058 0.00127 0.00000 -0.09551 -0.09579 1.59478 D10 -0.15828 -0.00089 0.00000 -0.08290 -0.08475 -0.24302 D11 -2.06027 -0.00401 0.00000 -0.10757 -0.10767 -2.16795 D12 -1.48757 0.00080 0.00000 -0.12276 -0.12346 -1.61103 D13 2.94677 -0.00136 0.00000 -0.11014 -0.11242 2.83435 D14 1.04477 -0.00447 0.00000 -0.13481 -0.13534 0.90943 D15 0.02545 0.00028 0.00000 0.01715 0.01746 0.04292 D16 -3.13439 0.00008 0.00000 0.00365 0.00372 -3.13067 D17 3.13533 -0.00027 0.00000 -0.00802 -0.00719 3.12814 D18 -0.02451 -0.00046 0.00000 -0.02151 -0.02094 -0.04545 D19 -1.43795 0.00118 0.00000 0.20586 0.20646 -1.23149 D20 0.12597 0.00023 0.00000 0.05245 0.05126 0.17723 D21 1.86487 0.00369 0.00000 0.09934 0.09914 1.96402 D22 1.73781 0.00169 0.00000 0.23297 0.23296 1.97077 D23 -2.98146 0.00073 0.00000 0.07956 0.07776 -2.90370 D24 -1.24255 0.00419 0.00000 0.12645 0.12564 -1.11691 D25 -0.02171 -0.00033 0.00000 -0.01726 -0.01718 -0.03889 D26 3.11725 -0.00032 0.00000 -0.01904 -0.01917 3.09808 D27 3.13834 -0.00014 0.00000 -0.00349 -0.00306 3.13527 D28 -0.00589 -0.00012 0.00000 -0.00527 -0.00505 -0.01094 D29 -0.00177 0.00003 0.00000 0.00023 0.00002 -0.00174 D30 3.13882 -0.00001 0.00000 -0.00222 -0.00231 3.13652 D31 -3.14073 0.00001 0.00000 0.00199 0.00198 -3.13876 D32 -0.00014 -0.00003 0.00000 -0.00046 -0.00035 -0.00049 D33 0.02143 0.00033 0.00000 0.01694 0.01693 0.03836 D34 -3.13443 0.00003 0.00000 0.00317 0.00342 -3.13101 D35 -3.11916 0.00037 0.00000 0.01941 0.01929 -3.09987 D36 0.00817 0.00008 0.00000 0.00563 0.00577 0.01394 D37 0.14726 0.00148 0.00000 0.06954 0.06930 0.21656 D38 1.98878 0.00211 0.00000 0.03610 0.03639 2.02517 D39 -1.78021 -0.00098 0.00000 0.02699 0.02717 -1.75305 D40 -1.98496 0.00141 0.00000 0.06158 0.06124 -1.92372 D41 -0.14344 0.00204 0.00000 0.02814 0.02833 -0.11511 D42 2.37075 -0.00105 0.00000 0.01903 0.01911 2.38986 D43 2.26506 0.00120 0.00000 0.06774 0.06731 2.33237 D44 -2.17661 0.00182 0.00000 0.03430 0.03440 -2.14221 D45 0.33759 -0.00126 0.00000 0.02520 0.02518 0.36276 D46 -0.14309 -0.00134 0.00000 -0.06386 -0.06310 -0.20619 D47 -1.94482 -0.00207 0.00000 -0.02180 -0.02265 -1.96747 D48 1.71320 0.00030 0.00000 -0.07468 -0.07582 1.63739 D49 1.98139 -0.00094 0.00000 -0.05120 -0.04786 1.93353 D50 0.17966 -0.00167 0.00000 -0.00914 -0.00741 0.17225 D51 -2.44550 0.00071 0.00000 -0.06202 -0.06058 -2.50608 D52 -2.25535 -0.00092 0.00000 -0.06429 -0.06335 -2.31871 D53 2.22611 -0.00165 0.00000 -0.02223 -0.02291 2.20320 D54 -0.39905 0.00072 0.00000 -0.07511 -0.07607 -0.47513 Item Value Threshold Converged? Maximum Force 0.042095 0.000450 NO RMS Force 0.005721 0.000300 NO Maximum Displacement 0.236599 0.001800 NO RMS Displacement 0.071189 0.001200 NO Predicted change in Energy= 1.579894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780202 -0.570998 -0.119659 2 6 0 0.910950 0.841170 -0.125053 3 6 0 2.212007 1.412699 0.020830 4 6 0 3.346249 0.634663 0.116400 5 6 0 3.223038 -0.770486 0.117178 6 6 0 1.972349 -1.345509 0.024631 7 6 0 -0.427956 -1.359616 -0.168219 8 6 0 -0.163053 1.768478 -0.193503 9 1 0 2.296967 2.500220 0.025400 10 1 0 4.331355 1.092489 0.186573 11 1 0 4.114903 -1.391266 0.187582 12 1 0 1.881156 -2.432887 0.035649 13 1 0 -0.814500 -1.674575 -1.129437 14 1 0 -0.752030 1.915776 -1.075400 15 16 0 -2.306921 -0.226428 0.224170 16 8 0 -3.045591 -0.305901 -0.989576 17 8 0 -2.754425 -0.418483 1.558372 18 1 0 -0.546895 -2.067891 0.647756 19 1 0 -0.379650 2.394131 0.652652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418219 0.000000 3 C 2.450481 1.428522 0.000000 4 C 2.844985 2.455937 1.378760 0.000000 5 C 2.462383 2.828756 2.407854 1.410540 0.000000 6 C 1.428951 2.435270 2.768603 2.411867 1.379652 7 C 1.443580 2.576431 3.832868 4.278175 3.709216 8 C 2.523555 1.420587 2.411105 3.700916 4.243639 9 H 3.428411 2.167055 1.090844 2.142330 3.400521 10 H 3.933403 3.443755 2.149801 1.088560 2.168838 11 H 3.447820 3.917503 3.392792 2.168013 1.088921 12 H 2.168606 3.418564 3.859821 3.400424 2.137960 13 H 2.186460 3.211688 4.473714 4.918996 4.321243 14 H 3.073309 2.196233 3.200051 4.456179 4.943623 15 S 3.125265 3.408287 4.811320 5.719391 5.557688 16 O 3.932394 4.209203 5.622886 6.554652 6.382511 17 O 3.915692 4.225591 5.512052 6.356621 6.158816 18 H 2.142615 3.344425 4.485430 4.768931 4.022084 19 H 3.276235 2.163830 2.842375 4.155192 4.825028 6 7 8 9 10 6 C 0.000000 7 C 2.408081 0.000000 8 C 3.782121 3.139393 0.000000 9 H 3.859405 4.728745 2.575862 0.000000 10 H 3.396317 5.365608 4.560825 2.479197 0.000000 11 H 2.149228 4.556881 5.331989 4.298239 2.493169 12 H 1.091251 2.554500 4.677902 4.950611 4.295874 13 H 3.034252 1.082846 3.626978 5.333272 5.989020 14 H 4.389567 3.414117 1.070669 3.293892 5.301999 15 S 4.427676 2.229035 2.958086 5.354429 6.768137 16 O 5.223899 2.938870 3.639479 6.119430 7.599879 17 O 5.055110 3.046196 3.816684 6.032031 7.373816 18 H 2.693828 1.087021 3.946236 5.416873 5.830782 19 H 4.462199 3.842758 1.074400 2.751178 4.909692 11 12 13 14 15 11 H 0.000000 12 H 2.469348 0.000000 13 H 5.110168 3.032990 0.000000 14 H 6.018197 5.203746 3.591301 0.000000 15 S 6.526715 4.737510 2.481270 2.948831 0.000000 16 O 7.337328 5.463332 2.621182 3.194313 1.423070 17 O 7.071990 5.278743 3.544770 4.049087 1.420296 18 H 4.733068 2.530480 1.839762 4.345222 2.582268 19 H 5.894619 5.365822 4.463105 1.831298 3.281052 16 17 18 19 16 O 0.000000 17 O 2.567001 0.000000 18 H 3.468277 2.902234 0.000000 19 H 4.134529 3.790869 4.465158 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763798 -0.564183 -0.193842 2 6 0 1.009700 0.830631 -0.120561 3 6 0 2.348848 1.283812 0.084343 4 6 0 3.412747 0.410357 0.162919 5 6 0 3.175049 -0.977858 0.085573 6 6 0 1.884393 -1.441457 -0.065166 7 6 0 -0.503112 -1.246158 -0.311197 8 6 0 0.017312 1.846236 -0.162729 9 1 0 2.522318 2.358824 0.149140 10 1 0 4.429807 0.780537 0.279195 11 1 0 4.010991 -1.673379 0.142140 12 1 0 1.704315 -2.516614 -0.114531 13 1 0 -0.888679 -1.477828 -1.296196 14 1 0 -0.534222 2.087322 -1.048179 15 16 0 -2.292781 0.017388 0.100059 16 8 0 -3.003263 0.062372 -1.132142 17 8 0 -2.789465 -0.205520 1.411874 18 1 0 -0.701021 -1.983322 0.462777 19 1 0 -0.169593 2.443155 0.710821 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2807131 0.5411257 0.4870854 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0683379067 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: "H:\Desktop\labs\year_3\Comp_TS\chele_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.015270 -0.001136 0.006007 Ang= -1.88 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) = 0.717838514557E-01 A.U. after 20 cycles NFock= 19 Conv=0.67D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007992576 -0.010440848 -0.005928572 2 6 -0.010195908 0.010740767 -0.004485170 3 6 0.008626010 0.000017879 0.007652856 4 6 -0.003078534 0.007347611 -0.000210935 5 6 -0.003895020 -0.006381336 -0.000044877 6 6 0.007092707 -0.001124880 0.007143314 7 6 -0.023944393 0.023118970 0.006229086 8 6 -0.018195862 -0.027635523 0.005297193 9 1 -0.000109610 0.000073506 -0.000128652 10 1 0.000153908 -0.000077398 -0.000362170 11 1 0.000186698 0.000023094 -0.000464310 12 1 -0.000037221 -0.000050631 -0.000187200 13 1 -0.000024522 0.001986816 -0.000980303 14 1 -0.003702469 -0.004698519 0.000682952 15 16 0.047974774 0.006480317 -0.007110004 16 8 -0.002121646 -0.000139856 0.000079866 17 8 -0.000337048 -0.001235430 0.000705463 18 1 0.003721208 -0.006418402 -0.004010152 19 1 0.005879505 0.008413864 -0.003878386 ------------------------------------------------------------------- Cartesian Forces: Max 0.047974774 RMS 0.010005185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027337805 RMS 0.004384311 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05559 -0.00893 0.00418 0.00740 0.01086 Eigenvalues --- 0.01138 0.01159 0.01254 0.01765 0.02215 Eigenvalues --- 0.02259 0.02652 0.02734 0.02824 0.02949 Eigenvalues --- 0.03397 0.03528 0.03717 0.04483 0.04511 Eigenvalues --- 0.04736 0.05292 0.05709 0.06441 0.08717 Eigenvalues --- 0.10883 0.10907 0.11246 0.11294 0.13058 Eigenvalues --- 0.15057 0.15344 0.16468 0.22898 0.25647 Eigenvalues --- 0.25785 0.26205 0.26493 0.27030 0.27164 Eigenvalues --- 0.27775 0.28125 0.38971 0.39720 0.47077 Eigenvalues --- 0.49850 0.51260 0.52478 0.53393 0.54256 Eigenvalues --- 0.68176 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 0.67539 0.51286 0.22088 0.20622 -0.16094 D12 A28 D9 A22 D54 1 -0.15269 -0.14590 -0.13672 -0.10802 -0.09011 RFO step: Lambda0=1.153236869D-02 Lambda=-3.40851239D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.08944271 RMS(Int)= 0.01486705 Iteration 2 RMS(Cart)= 0.01597035 RMS(Int)= 0.00149830 Iteration 3 RMS(Cart)= 0.00038161 RMS(Int)= 0.00145114 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00145114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68004 0.00516 0.00000 0.00968 0.00929 2.68934 R2 2.70033 0.00477 0.00000 0.04283 0.04273 2.74306 R3 2.72797 -0.00735 0.00000 -0.05150 -0.05155 2.67642 R4 2.69952 0.00587 0.00000 0.04965 0.04955 2.74906 R5 2.68452 -0.00814 0.00000 -0.05139 -0.05155 2.63297 R6 2.60548 -0.00366 0.00000 -0.04002 -0.03991 2.56557 R7 2.06140 0.00006 0.00000 0.00038 0.00038 2.06178 R8 2.66553 0.00597 0.00000 0.04372 0.04393 2.70947 R9 2.05708 0.00008 0.00000 0.00071 0.00071 2.05779 R10 2.60716 -0.00306 0.00000 -0.03730 -0.03721 2.56996 R11 2.05776 0.00011 0.00000 0.00094 0.00094 2.05871 R12 2.06217 0.00005 0.00000 0.00053 0.00053 2.06269 R13 2.04628 0.00030 0.00000 0.00128 0.00128 2.04756 R14 4.21227 -0.02734 0.00000 -0.00831 -0.00814 4.20413 R15 2.05417 0.00076 0.00000 0.00797 0.00797 2.06214 R16 2.02327 0.00083 0.00000 0.01100 0.01100 2.03427 R17 5.58997 -0.02705 0.00000 -0.03835 -0.03830 5.55167 R18 2.03032 0.00066 0.00000 0.01349 0.01349 2.04382 R19 2.68921 0.00104 0.00000 0.00614 0.00614 2.69536 R20 2.68397 0.00094 0.00000 0.00214 0.00214 2.68611 A1 2.05237 -0.00031 0.00000 -0.00467 -0.00452 2.04785 A2 2.24080 -0.00245 0.00000 -0.01450 -0.01662 2.22418 A3 1.98835 0.00272 0.00000 0.01679 0.01790 2.00625 A4 2.07368 -0.00079 0.00000 -0.00820 -0.00801 2.06567 A5 2.19009 -0.00114 0.00000 0.00060 -0.00170 2.18839 A6 2.01787 0.00189 0.00000 0.00542 0.00673 2.02460 A7 2.13006 -0.00050 0.00000 0.00223 0.00183 2.13188 A8 2.06035 0.00010 0.00000 -0.01664 -0.01650 2.04385 A9 2.09234 0.00038 0.00000 0.01394 0.01408 2.10642 A10 2.08326 0.00105 0.00000 0.00349 0.00345 2.08670 A11 2.10785 -0.00040 0.00000 0.01308 0.01310 2.12095 A12 2.09207 -0.00065 0.00000 -0.01657 -0.01655 2.07552 A13 2.08788 0.00112 0.00000 0.00405 0.00399 2.09186 A14 2.09024 -0.00067 0.00000 -0.01626 -0.01623 2.07402 A15 2.10506 -0.00045 0.00000 0.01219 0.01222 2.11728 A16 2.13787 -0.00060 0.00000 0.00145 0.00103 2.13889 A17 2.06166 0.00024 0.00000 -0.01547 -0.01537 2.04630 A18 2.08333 0.00035 0.00000 0.01349 0.01360 2.09693 A19 2.08003 -0.00010 0.00000 0.03677 0.03649 2.11652 A20 2.00627 -0.00108 0.00000 -0.00761 -0.00965 1.99661 A21 2.00675 -0.00147 0.00000 -0.01380 -0.01359 1.99316 A22 1.57402 0.00123 0.00000 -0.05123 -0.05003 1.52399 A23 2.02390 -0.00064 0.00000 -0.01359 -0.01311 2.01080 A24 1.67787 0.00364 0.00000 0.04190 0.04283 1.72070 A25 2.14765 0.00065 0.00000 0.02710 0.02198 2.16963 A26 1.67188 -0.00127 0.00000 -0.00552 -0.00638 1.66549 A27 2.08816 -0.00096 0.00000 -0.01625 -0.01909 2.06906 A28 1.38004 -0.00183 0.00000 -0.14725 -0.14441 1.23562 A29 2.04619 0.00020 0.00000 -0.01069 -0.00267 2.04352 A30 1.70662 0.00563 0.00000 0.15600 0.15614 1.86277 A31 1.27350 0.00523 0.00000 -0.01326 -0.01581 1.25769 A32 1.83280 -0.00137 0.00000 -0.04520 -0.04569 1.78711 A33 1.94144 -0.00075 0.00000 0.02369 0.02400 1.96544 A34 1.86861 -0.00156 0.00000 -0.05670 -0.05717 1.81144 A35 2.04001 0.00083 0.00000 0.07383 0.07396 2.11396 A36 2.25249 -0.00012 0.00000 0.00156 0.00148 2.25397 D1 -0.00674 0.00026 0.00000 0.00778 0.00767 0.00092 D2 -3.08590 0.00103 0.00000 0.05192 0.05161 -3.03429 D3 3.06862 -0.00052 0.00000 -0.03853 -0.03838 3.03023 D4 -0.01055 0.00024 0.00000 0.00561 0.00557 -0.00498 D5 -0.03345 -0.00069 0.00000 -0.03103 -0.03103 -0.06448 D6 3.13560 -0.00017 0.00000 -0.00874 -0.00902 3.12658 D7 -3.11825 0.00017 0.00000 0.00974 0.01047 -3.10779 D8 0.05079 0.00068 0.00000 0.03202 0.03248 0.08328 D9 1.59478 -0.00113 0.00000 -0.17109 -0.17156 1.42322 D10 -0.24302 -0.00192 0.00000 -0.12197 -0.12156 -0.36458 D11 -2.16795 -0.00491 0.00000 -0.16171 -0.16115 -2.32910 D12 -1.61103 -0.00198 0.00000 -0.21662 -0.21735 -1.82838 D13 2.83435 -0.00277 0.00000 -0.16750 -0.16735 2.66700 D14 0.90943 -0.00576 0.00000 -0.20724 -0.20694 0.70249 D15 0.04292 0.00033 0.00000 0.02021 0.02030 0.06322 D16 -3.13067 0.00005 0.00000 0.00358 0.00373 -3.12694 D17 3.12814 -0.00046 0.00000 -0.01976 -0.01979 3.10835 D18 -0.04545 -0.00074 0.00000 -0.03639 -0.03636 -0.08181 D19 -1.23149 0.00382 0.00000 0.25708 0.25738 -0.97410 D20 0.17723 0.00082 0.00000 0.07776 0.07764 0.25487 D21 1.96402 0.00643 0.00000 0.25371 0.25235 2.21636 D22 1.97077 0.00464 0.00000 0.30040 0.30087 2.27164 D23 -2.90370 0.00164 0.00000 0.12108 0.12113 -2.78257 D24 -1.11691 0.00726 0.00000 0.29702 0.29584 -0.82108 D25 -0.03889 -0.00054 0.00000 -0.02586 -0.02600 -0.06489 D26 3.09808 -0.00049 0.00000 -0.02615 -0.02627 3.07181 D27 3.13527 -0.00026 0.00000 -0.00838 -0.00830 3.12698 D28 -0.01094 -0.00020 0.00000 -0.00867 -0.00856 -0.01951 D29 -0.00174 0.00008 0.00000 0.00242 0.00236 0.00062 D30 3.13652 -0.00001 0.00000 -0.00143 -0.00133 3.13519 D31 -3.13876 0.00003 0.00000 0.00263 0.00255 -3.13621 D32 -0.00049 -0.00006 0.00000 -0.00122 -0.00115 -0.00164 D33 0.03836 0.00056 0.00000 0.02654 0.02675 0.06512 D34 -3.13101 0.00004 0.00000 0.00354 0.00368 -3.12733 D35 -3.09987 0.00065 0.00000 0.03048 0.03060 -3.06927 D36 0.01394 0.00013 0.00000 0.00748 0.00752 0.02146 D37 0.21656 0.00216 0.00000 0.10475 0.10481 0.32137 D38 2.02517 0.00190 0.00000 0.05299 0.05341 2.07858 D39 -1.75305 -0.00040 0.00000 0.03245 0.03276 -1.72029 D40 -1.92372 0.00192 0.00000 0.09341 0.09275 -1.83097 D41 -0.11511 0.00166 0.00000 0.04165 0.04135 -0.07376 D42 2.38986 -0.00063 0.00000 0.02110 0.02070 2.41056 D43 2.33237 0.00222 0.00000 0.11095 0.11101 2.44338 D44 -2.14221 0.00195 0.00000 0.05919 0.05961 -2.08260 D45 0.36276 -0.00034 0.00000 0.03864 0.03896 0.40172 D46 -0.20619 -0.00197 0.00000 -0.09526 -0.09518 -0.30137 D47 -1.96747 -0.00221 0.00000 -0.05759 -0.05814 -2.02561 D48 1.63739 -0.00066 0.00000 -0.08724 -0.08770 1.54969 D49 1.93353 -0.00109 0.00000 -0.06629 -0.06185 1.87168 D50 0.17225 -0.00134 0.00000 -0.02863 -0.02481 0.14744 D51 -2.50608 0.00021 0.00000 -0.05827 -0.05437 -2.56045 D52 -2.31871 -0.00183 0.00000 -0.10862 -0.11184 -2.43055 D53 2.20320 -0.00207 0.00000 -0.07095 -0.07480 2.12840 D54 -0.47513 -0.00052 0.00000 -0.10060 -0.10437 -0.57949 Item Value Threshold Converged? Maximum Force 0.027338 0.000450 NO RMS Force 0.004384 0.000300 NO Maximum Displacement 0.344103 0.001800 NO RMS Displacement 0.100564 0.001200 NO Predicted change in Energy=-2.052647D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768843 -0.577559 -0.187633 2 6 0 0.895831 0.839899 -0.190594 3 6 0 2.212403 1.416080 0.035077 4 6 0 3.322997 0.647737 0.174424 5 6 0 3.198859 -0.780659 0.179148 6 6 0 1.973189 -1.354140 0.043683 7 6 0 -0.425580 -1.335097 -0.261112 8 6 0 -0.160658 1.744436 -0.273947 9 1 0 2.283925 2.504752 0.042599 10 1 0 4.312284 1.090666 0.278866 11 1 0 4.098440 -1.385844 0.285632 12 1 0 1.871607 -2.440810 0.059992 13 1 0 -0.911582 -1.528212 -1.210073 14 1 0 -0.892005 1.752121 -1.063822 15 16 0 -2.257991 -0.221513 0.331861 16 8 0 -3.040197 -0.262318 -0.860146 17 8 0 -2.649978 -0.488249 1.671881 18 1 0 -0.485855 -2.146865 0.465664 19 1 0 -0.236379 2.521163 0.474846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423137 0.000000 3 C 2.471449 1.454742 0.000000 4 C 2.855895 2.461970 1.357641 0.000000 5 C 2.465918 2.840220 2.412367 1.433788 0.000000 6 C 1.451562 2.455482 2.780543 2.417972 1.359963 7 C 1.416301 2.545919 3.823043 4.262998 3.692937 8 C 2.502615 1.393307 2.415519 3.679625 4.227026 9 H 3.442255 2.180120 1.091045 2.132031 3.413162 10 H 3.944181 3.457662 2.138885 1.088936 2.179797 11 H 3.458832 3.929049 3.386841 2.179250 1.089420 12 H 2.179246 3.431906 3.871997 3.414491 2.128825 13 H 2.184709 3.148655 4.469735 4.958150 4.402782 14 H 2.992245 2.188844 3.310265 4.529808 4.969418 15 S 3.091662 3.368405 4.770138 5.650471 5.487548 16 O 3.880778 4.141920 5.586435 6.510667 6.346229 17 O 3.892827 4.219662 5.472508 6.261731 6.043397 18 H 2.112767 3.355665 4.490053 4.733072 3.940270 19 H 3.324368 2.133392 2.722341 4.033502 4.773921 6 7 8 9 10 6 C 0.000000 7 C 2.418130 0.000000 8 C 3.775627 3.090933 0.000000 9 H 3.871384 4.709363 2.579587 0.000000 10 H 3.391719 5.350070 4.554144 2.483888 0.000000 11 H 2.139215 4.557221 5.315233 4.299799 2.485734 12 H 1.091529 2.569587 4.664536 4.962751 4.298387 13 H 3.150255 1.083521 3.485748 5.295777 6.030277 14 H 4.368611 3.223788 1.076490 3.446325 5.415253 15 S 4.389621 2.224729 2.937817 5.305205 6.700234 16 O 5.209896 2.888931 3.558432 6.067776 7.562202 17 O 4.977395 3.066196 3.868829 5.996333 7.273689 18 H 2.617895 1.091240 3.974292 5.430304 5.791255 19 H 4.481748 3.930416 1.081540 2.557155 4.772323 11 12 13 14 15 11 H 0.000000 12 H 2.474399 0.000000 13 H 5.230462 3.192498 0.000000 14 H 6.047512 5.145987 3.283649 0.000000 15 S 6.462355 4.696038 2.428547 2.776523 0.000000 16 O 7.316780 5.451450 2.501187 2.951978 1.426321 17 O 6.947554 5.182221 3.522669 3.948897 1.421426 18 H 4.650519 2.410104 1.836320 4.207894 2.620181 19 H 5.838764 5.407114 4.437599 1.840861 3.410225 16 17 18 19 16 O 0.000000 17 O 2.571862 0.000000 18 H 3.440051 2.981508 0.000000 19 H 4.170296 4.039172 4.674698 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743123 -0.554509 -0.301145 2 6 0 0.988678 0.841808 -0.177371 3 6 0 2.339539 1.280520 0.137241 4 6 0 3.375674 0.409655 0.243096 5 6 0 3.131972 -0.997916 0.120215 6 6 0 1.868458 -1.449400 -0.101580 7 6 0 -0.507062 -1.196611 -0.476223 8 6 0 0.015744 1.838482 -0.214021 9 1 0 2.501868 2.354395 0.241272 10 1 0 4.394016 0.754671 0.415510 11 1 0 3.972924 -1.685735 0.201086 12 1 0 1.675468 -2.520672 -0.182618 13 1 0 -0.971486 -1.266609 -1.452660 14 1 0 -0.682118 1.975801 -1.022082 15 16 0 -2.260543 0.018322 0.155172 16 8 0 -2.997977 0.145609 -1.059070 17 8 0 -2.723712 -0.324668 1.454512 18 1 0 -0.662592 -2.058092 0.175286 19 1 0 -0.022644 2.553386 0.596639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2461294 0.5508878 0.4965662 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8659329568 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: "H:\Desktop\labs\year_3\Comp_TS\chele_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 -0.018437 -0.002298 0.000442 Ang= -2.13 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) = 0.527472365051E-01 A.U. after 19 cycles NFock= 18 Conv=0.44D-08 -V/T= 1.0015 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 -0.010466113 -0.018557834 -0.006088003 2 6 -0.011141965 0.021605192 -0.005304509 3 6 0.002490663 0.002154507 0.007611831 4 6 0.001118642 0.003116382 0.000250255 5 6 0.000350920 -0.003373910 0.000082366 6 6 0.001842801 -0.002278225 0.008229887 7 6 0.000355954 0.009711354 0.003668024 8 6 -0.003664739 -0.019898881 0.004688580 9 1 -0.000246969 0.000102572 -0.000162222 10 1 0.000277328 -0.000318214 -0.000039213 11 1 0.000311697 0.000262580 -0.000200132 12 1 -0.000248949 -0.000065295 -0.000053656 13 1 -0.002808448 0.005114209 -0.000189256 14 1 -0.004025469 -0.005538824 0.005187253 15 16 0.022127752 0.006904070 -0.003066520 16 8 -0.001995749 0.000761398 0.000782668 17 8 0.000693583 -0.001181660 0.000185476 18 1 0.001228804 -0.006688554 -0.006384242 19 1 0.003800258 0.008169132 -0.009198590 ------------------------------------------------------------------- Cartesian Forces: Max 0.022127752 RMS 0.006923119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015177545 RMS 0.003430876 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05928 -0.00454 0.00434 0.00935 0.01130 Eigenvalues --- 0.01158 0.01248 0.01475 0.01763 0.02207 Eigenvalues --- 0.02264 0.02651 0.02728 0.02814 0.02952 Eigenvalues --- 0.03387 0.03568 0.03695 0.04438 0.04494 Eigenvalues --- 0.04723 0.05279 0.05689 0.06438 0.08697 Eigenvalues --- 0.10681 0.10906 0.11226 0.11271 0.12666 Eigenvalues --- 0.15043 0.15347 0.16374 0.22977 0.25647 Eigenvalues --- 0.25782 0.26198 0.26492 0.27040 0.27150 Eigenvalues --- 0.27773 0.28124 0.39096 0.39475 0.46998 Eigenvalues --- 0.49850 0.51259 0.52370 0.53392 0.54235 Eigenvalues --- 0.68248 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 0.64119 0.51760 0.23601 0.22065 -0.17145 A31 D9 A28 A22 D54 1 -0.15611 -0.15489 -0.14843 -0.10674 -0.10241 RFO step: Lambda0=4.750371965D-04 Lambda=-2.89385846D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.06778576 RMS(Int)= 0.00524218 Iteration 2 RMS(Cart)= 0.00674515 RMS(Int)= 0.00070032 Iteration 3 RMS(Cart)= 0.00001378 RMS(Int)= 0.00070023 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68934 0.01413 0.00000 0.03678 0.03647 2.72581 R2 2.74306 0.00388 0.00000 0.00870 0.00866 2.75172 R3 2.67642 -0.00922 0.00000 -0.03874 -0.03896 2.63746 R4 2.74906 0.00430 0.00000 0.01235 0.01231 2.76137 R5 2.63297 -0.01095 0.00000 -0.03154 -0.03158 2.60139 R6 2.56557 0.00192 0.00000 -0.00206 -0.00205 2.56352 R7 2.06178 0.00009 0.00000 -0.00005 -0.00005 2.06173 R8 2.70947 0.00469 0.00000 0.01126 0.01134 2.72081 R9 2.05779 0.00012 0.00000 0.00007 0.00007 2.05786 R10 2.56996 0.00158 0.00000 -0.00241 -0.00235 2.56761 R11 2.05871 0.00009 0.00000 0.00004 0.00004 2.05875 R12 2.06269 0.00009 0.00000 -0.00008 -0.00008 2.06261 R13 2.04756 0.00051 0.00000 0.00187 0.00187 2.04942 R14 4.20413 -0.00894 0.00000 0.02817 0.02787 4.23200 R15 2.06214 0.00066 0.00000 0.00253 0.00253 2.06467 R16 2.03427 -0.00111 0.00000 0.00412 0.00412 2.03839 R17 5.55167 -0.01518 0.00000 -0.24318 -0.24270 5.30897 R18 2.04382 -0.00077 0.00000 0.00656 0.00656 2.05038 R19 2.69536 0.00042 0.00000 0.00336 0.00336 2.69872 R20 2.68611 0.00021 0.00000 0.00096 0.00096 2.68706 A1 2.04785 -0.00060 0.00000 -0.00042 -0.00042 2.04742 A2 2.22418 -0.00139 0.00000 -0.02377 -0.02465 2.19954 A3 2.00625 0.00192 0.00000 0.02268 0.02345 2.02970 A4 2.06567 -0.00156 0.00000 -0.00931 -0.00913 2.05655 A5 2.18839 0.00057 0.00000 -0.00235 -0.00297 2.18542 A6 2.02460 0.00091 0.00000 0.00978 0.00997 2.03458 A7 2.13188 -0.00025 0.00000 0.00278 0.00267 2.13456 A8 2.04385 -0.00018 0.00000 -0.00424 -0.00420 2.03965 A9 2.10642 0.00043 0.00000 0.00149 0.00156 2.10798 A10 2.08670 0.00143 0.00000 0.00361 0.00357 2.09027 A11 2.12095 -0.00030 0.00000 0.00205 0.00207 2.12302 A12 2.07552 -0.00112 0.00000 -0.00564 -0.00563 2.06989 A13 2.09186 0.00139 0.00000 0.00267 0.00269 2.09455 A14 2.07402 -0.00109 0.00000 -0.00516 -0.00516 2.06886 A15 2.11728 -0.00031 0.00000 0.00248 0.00248 2.11976 A16 2.13889 -0.00045 0.00000 -0.00010 -0.00025 2.13864 A17 2.04630 -0.00004 0.00000 -0.00399 -0.00393 2.04237 A18 2.09693 0.00047 0.00000 0.00378 0.00383 2.10076 A19 2.11652 0.00079 0.00000 0.02423 0.02312 2.13965 A20 1.99661 -0.00351 0.00000 -0.05532 -0.05560 1.94101 A21 1.99316 0.00050 0.00000 0.01577 0.01593 2.00909 A22 1.52399 0.00031 0.00000 -0.02175 -0.02229 1.50169 A23 2.01080 -0.00123 0.00000 -0.01629 -0.01626 1.99454 A24 1.72070 0.00312 0.00000 0.03631 0.03808 1.75878 A25 2.16963 0.00088 0.00000 0.02090 0.02057 2.19020 A26 1.66549 -0.00124 0.00000 0.01545 0.01407 1.67957 A27 2.06906 -0.00034 0.00000 -0.01096 -0.01358 2.05549 A28 1.23562 -0.00257 0.00000 -0.05158 -0.04984 1.18579 A29 2.04352 -0.00060 0.00000 -0.01229 -0.01066 2.03286 A30 1.86277 0.00540 0.00000 0.09165 0.09139 1.95416 A31 1.25769 0.00403 0.00000 0.02747 0.02612 1.28381 A32 1.78711 -0.00110 0.00000 -0.01855 -0.01846 1.76865 A33 1.96544 -0.00046 0.00000 0.01161 0.01144 1.97688 A34 1.81144 -0.00209 0.00000 -0.04076 -0.04086 1.77057 A35 2.11396 0.00136 0.00000 0.03633 0.03650 2.15046 A36 2.25397 -0.00003 0.00000 -0.00373 -0.00370 2.25026 D1 0.00092 0.00054 0.00000 0.01174 0.01226 0.01318 D2 -3.03429 0.00140 0.00000 0.03314 0.03410 -3.00019 D3 3.03023 -0.00015 0.00000 -0.00385 -0.00299 3.02724 D4 -0.00498 0.00070 0.00000 0.01754 0.01885 0.01387 D5 -0.06448 -0.00067 0.00000 -0.01506 -0.01555 -0.08002 D6 3.12658 -0.00033 0.00000 -0.00785 -0.00809 3.11850 D7 -3.10779 0.00013 0.00000 0.00141 0.00116 -3.10662 D8 0.08328 0.00047 0.00000 0.00863 0.00862 0.09190 D9 1.42322 -0.00438 0.00000 -0.12477 -0.12476 1.29847 D10 -0.36458 -0.00272 0.00000 -0.07076 -0.06866 -0.43325 D11 -2.32910 -0.00472 0.00000 -0.09090 -0.09006 -2.41915 D12 -1.82838 -0.00519 0.00000 -0.14124 -0.14115 -1.96952 D13 2.66700 -0.00353 0.00000 -0.08722 -0.08505 2.58195 D14 0.70249 -0.00553 0.00000 -0.10737 -0.10645 0.59604 D15 0.06322 -0.00011 0.00000 -0.00178 -0.00202 0.06120 D16 -3.12694 -0.00003 0.00000 -0.00123 -0.00121 -3.12815 D17 3.10835 -0.00089 0.00000 -0.02179 -0.02263 3.08572 D18 -0.08181 -0.00081 0.00000 -0.02124 -0.02182 -0.10363 D19 -0.97410 0.00571 0.00000 0.10363 0.10383 -0.87027 D20 0.25487 0.00160 0.00000 0.04846 0.04920 0.30408 D21 2.21636 0.00711 0.00000 0.16313 0.16230 2.37867 D22 2.27164 0.00668 0.00000 0.12560 0.12645 2.39809 D23 -2.78257 0.00257 0.00000 0.07043 0.07183 -2.71074 D24 -0.82108 0.00808 0.00000 0.18510 0.18493 -0.63615 D25 -0.06489 -0.00033 0.00000 -0.00622 -0.00634 -0.07123 D26 3.07181 -0.00011 0.00000 -0.00222 -0.00211 3.06970 D27 3.12698 -0.00040 0.00000 -0.00664 -0.00703 3.11995 D28 -0.01951 -0.00018 0.00000 -0.00264 -0.00279 -0.02230 D29 0.00062 0.00012 0.00000 0.00290 0.00312 0.00374 D30 3.13519 0.00013 0.00000 0.00317 0.00333 3.13851 D31 -3.13621 -0.00009 0.00000 -0.00102 -0.00100 -3.13722 D32 -0.00164 -0.00008 0.00000 -0.00075 -0.00080 -0.00244 D33 0.06512 0.00042 0.00000 0.00796 0.00809 0.07321 D34 -3.12733 0.00005 0.00000 0.00033 0.00017 -3.12716 D35 -3.06927 0.00041 0.00000 0.00772 0.00791 -3.06136 D36 0.02146 0.00004 0.00000 0.00008 -0.00001 0.02145 D37 0.32137 0.00271 0.00000 0.06714 0.06798 0.38935 D38 2.07858 0.00146 0.00000 0.03359 0.03402 2.11260 D39 -1.72029 -0.00006 0.00000 0.02085 0.02129 -1.69900 D40 -1.83097 0.00252 0.00000 0.06443 0.06437 -1.76660 D41 -0.07376 0.00127 0.00000 0.03088 0.03041 -0.04335 D42 2.41056 -0.00026 0.00000 0.01814 0.01768 2.42823 D43 2.44338 0.00366 0.00000 0.08336 0.08392 2.52730 D44 -2.08260 0.00241 0.00000 0.04982 0.04996 -2.03264 D45 0.40172 0.00089 0.00000 0.03708 0.03723 0.43895 D46 -0.30137 -0.00264 0.00000 -0.06135 -0.06202 -0.36339 D47 -2.02561 -0.00286 0.00000 -0.05876 -0.05848 -2.08409 D48 1.54969 -0.00125 0.00000 -0.03889 -0.03858 1.51111 D49 1.87168 -0.00094 0.00000 -0.03819 -0.03830 1.83337 D50 0.14744 -0.00116 0.00000 -0.03560 -0.03477 0.11267 D51 -2.56045 0.00045 0.00000 -0.01572 -0.01486 -2.57531 D52 -2.43055 -0.00338 0.00000 -0.08331 -0.08532 -2.51587 D53 2.12840 -0.00360 0.00000 -0.08072 -0.08179 2.04661 D54 -0.57949 -0.00199 0.00000 -0.06085 -0.06188 -0.64137 Item Value Threshold Converged? Maximum Force 0.015178 0.000450 NO RMS Force 0.003431 0.000300 NO Maximum Displacement 0.256482 0.001800 NO RMS Displacement 0.070515 0.001200 NO Predicted change in Energy=-1.562899D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766878 -0.615286 -0.223976 2 6 0 0.870844 0.823398 -0.221871 3 6 0 2.182223 1.412247 0.040440 4 6 0 3.295894 0.656102 0.208462 5 6 0 3.190274 -0.779781 0.217305 6 6 0 1.978976 -1.373084 0.053377 7 6 0 -0.413642 -1.352811 -0.325807 8 6 0 -0.190486 1.696105 -0.305435 9 1 0 2.240238 2.501672 0.051128 10 1 0 4.278550 1.107254 0.337723 11 1 0 4.097777 -1.367580 0.350780 12 1 0 1.890245 -2.460788 0.072555 13 1 0 -0.958685 -1.457242 -1.257570 14 1 0 -0.980805 1.652595 -1.038256 15 16 0 -2.173655 -0.167959 0.390947 16 8 0 -2.997139 -0.154843 -0.775745 17 8 0 -2.534284 -0.455652 1.735965 18 1 0 -0.473722 -2.224656 0.329940 19 1 0 -0.191327 2.555897 0.356387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442437 0.000000 3 C 2.486766 1.461255 0.000000 4 C 2.863450 2.468611 1.356557 0.000000 5 C 2.468731 2.853562 2.419181 1.439790 0.000000 6 C 1.456147 2.475531 2.792766 2.424029 1.358721 7 C 1.395686 2.529148 3.810275 4.252273 3.689382 8 C 2.503140 1.376597 2.414530 3.674308 4.222891 9 H 3.458597 2.183202 1.091021 2.131968 3.420251 10 H 3.951517 3.464993 2.139154 1.088971 2.181684 11 H 3.462828 3.942260 3.390147 2.181413 1.089443 12 H 2.180770 3.451339 3.884157 3.421888 2.129978 13 H 2.180545 3.101801 4.447932 4.971611 4.455117 14 H 2.976699 2.186928 3.350538 4.564806 4.989067 15 S 3.037263 3.259955 4.646890 5.534288 5.401501 16 O 3.832008 4.028029 5.472451 6.420946 6.297680 17 O 3.842463 4.130858 5.348766 6.128641 5.931438 18 H 2.106177 3.376831 4.512750 4.745896 3.940205 19 H 3.363240 2.112852 2.653582 3.973891 4.751980 6 7 8 9 10 6 C 0.000000 7 C 2.422563 0.000000 8 C 3.775610 3.057139 0.000000 9 H 3.883554 4.694911 2.585439 0.000000 10 H 3.394255 5.339368 4.553315 2.486212 0.000000 11 H 2.139579 4.561895 5.310931 4.302482 2.481462 12 H 1.091485 2.587315 4.663912 4.974832 4.301770 13 H 3.217999 1.084509 3.382349 5.255359 6.045678 14 H 4.371121 3.140338 1.078668 3.504684 5.463655 15 S 4.337122 2.239477 2.809385 5.169609 6.577230 16 O 5.189728 2.883059 3.394775 5.930506 7.467820 17 O 4.903295 3.090780 3.780312 5.863488 7.128286 18 H 2.611013 1.092579 3.981995 5.457242 5.803944 19 H 4.498769 3.974017 1.085013 2.451251 4.698799 11 12 13 14 15 11 H 0.000000 12 H 2.479054 0.000000 13 H 5.306848 3.300415 0.000000 14 H 6.069834 5.137777 3.117639 0.000000 15 S 6.385262 4.676936 2.419919 2.603830 0.000000 16 O 7.285439 5.470240 2.466514 2.720541 1.428099 17 O 6.836270 5.134585 3.528023 3.815010 1.421933 18 H 4.651195 2.389633 1.828743 4.142725 2.668988 19 H 5.812927 5.438808 4.393061 1.839636 3.369008 16 17 18 19 16 O 0.000000 17 O 2.571655 0.000000 18 H 3.445911 3.058136 0.000000 19 H 4.062317 4.057353 4.788960 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730075 -0.583809 -0.358930 2 6 0 0.930275 0.837686 -0.217874 3 6 0 2.265750 1.305720 0.146429 4 6 0 3.317841 0.460373 0.283331 5 6 0 3.115709 -0.959221 0.153370 6 6 0 1.875465 -1.447744 -0.109807 7 6 0 -0.491850 -1.223433 -0.572749 8 6 0 -0.065444 1.787403 -0.257881 9 1 0 2.396312 2.382768 0.261533 10 1 0 4.322113 0.827065 0.490292 11 1 0 3.975086 -1.619584 0.264168 12 1 0 1.713115 -2.523628 -0.196159 13 1 0 -1.002084 -1.203568 -1.529528 14 1 0 -0.824638 1.867028 -1.019990 15 16 0 -2.197489 0.012888 0.187228 16 8 0 -2.967270 0.190673 -1.002434 17 8 0 -2.634165 -0.369963 1.485163 18 1 0 -0.638526 -2.144980 -0.004447 19 1 0 -0.036992 2.581153 0.481310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2208799 0.5688919 0.5125238 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1918453442 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: "H:\Desktop\labs\year_3\Comp_TS\chele_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.003725 -0.002273 -0.005288 Ang= -0.79 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) = 0.385801345476E-01 A.U. after 18 cycles NFock= 17 Conv=0.52D-08 -V/T= 1.0011 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 -0.003207436 -0.005554322 -0.003790138 2 6 -0.004397827 0.008003808 -0.003778591 3 6 0.003438623 -0.000348741 0.006350754 4 6 -0.001353675 0.002952044 0.000131847 5 6 -0.001755295 -0.002838496 -0.000325204 6 6 0.002990408 -0.000253028 0.007262374 7 6 -0.000489998 0.001778373 0.001770555 8 6 -0.004520678 -0.011501316 0.003286322 9 1 -0.000052555 -0.000016831 -0.000318501 10 1 0.000121892 -0.000257033 0.000054473 11 1 0.000130772 0.000248189 -0.000016261 12 1 -0.000192170 0.000057821 0.000054590 13 1 -0.003077991 0.005494260 0.000447316 14 1 -0.002270223 -0.003951893 0.004830685 15 16 0.014875174 0.004913746 -0.001245967 16 8 -0.001762957 0.001245396 0.001473011 17 8 0.001039856 -0.000718326 -0.000244210 18 1 0.000247622 -0.005395912 -0.006719640 19 1 0.000236457 0.006142262 -0.009223414 ------------------------------------------------------------------- Cartesian Forces: Max 0.014875174 RMS 0.004180132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011019447 RMS 0.002388153 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05934 0.00099 0.00467 0.01076 0.01128 Eigenvalues --- 0.01179 0.01246 0.01603 0.01763 0.02227 Eigenvalues --- 0.02265 0.02650 0.02741 0.02862 0.02957 Eigenvalues --- 0.03392 0.03567 0.03687 0.04442 0.04517 Eigenvalues --- 0.04758 0.05294 0.05692 0.06447 0.08748 Eigenvalues --- 0.10632 0.10906 0.11205 0.11263 0.12414 Eigenvalues --- 0.15036 0.15351 0.16320 0.23003 0.25649 Eigenvalues --- 0.25782 0.26194 0.26492 0.27066 0.27165 Eigenvalues --- 0.27780 0.28123 0.38954 0.39547 0.47040 Eigenvalues --- 0.49850 0.51270 0.52300 0.53435 0.54225 Eigenvalues --- 0.68273 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.63707 -0.51638 -0.23740 -0.22268 0.17551 D9 A31 A28 D54 A22 1 0.16030 0.16017 0.14439 0.10695 0.10298 RFO step: Lambda0=8.565777087D-05 Lambda=-2.01089114D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.07723335 RMS(Int)= 0.00642947 Iteration 2 RMS(Cart)= 0.00851241 RMS(Int)= 0.00082547 Iteration 3 RMS(Cart)= 0.00002014 RMS(Int)= 0.00082536 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00082536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72581 0.00562 0.00000 0.01477 0.01414 2.73995 R2 2.75172 0.00259 0.00000 0.01599 0.01593 2.76765 R3 2.63746 -0.00179 0.00000 -0.01971 -0.01985 2.61761 R4 2.76137 0.00293 0.00000 0.01906 0.01891 2.78028 R5 2.60139 -0.00289 0.00000 -0.01488 -0.01518 2.58621 R6 2.56352 -0.00124 0.00000 -0.01321 -0.01317 2.55035 R7 2.06173 -0.00002 0.00000 0.00003 0.00003 2.06176 R8 2.72081 0.00240 0.00000 0.01745 0.01767 2.73848 R9 2.05786 0.00001 0.00000 0.00039 0.00039 2.05825 R10 2.56761 -0.00148 0.00000 -0.01366 -0.01348 2.55413 R11 2.05875 -0.00003 0.00000 0.00011 0.00011 2.05886 R12 2.06261 -0.00004 0.00000 -0.00021 -0.00021 2.06239 R13 2.04942 0.00063 0.00000 0.00247 0.00247 2.05190 R14 4.23200 -0.00484 0.00000 0.01529 0.01491 4.24691 R15 2.06467 0.00026 0.00000 -0.00017 -0.00017 2.06451 R16 2.03839 -0.00146 0.00000 -0.00193 -0.00193 2.03646 R17 5.30897 -0.01102 0.00000 -0.25354 -0.25277 5.05619 R18 2.05038 -0.00076 0.00000 0.00316 0.00316 2.05353 R19 2.69872 -0.00018 0.00000 0.00252 0.00252 2.70124 R20 2.68706 -0.00035 0.00000 0.00015 0.00015 2.68721 A1 2.04742 -0.00029 0.00000 0.00247 0.00244 2.04986 A2 2.19954 -0.00059 0.00000 -0.01702 -0.01853 2.18101 A3 2.02970 0.00082 0.00000 0.01377 0.01528 2.04498 A4 2.05655 -0.00116 0.00000 -0.00802 -0.00755 2.04899 A5 2.18542 0.00033 0.00000 -0.00134 -0.00287 2.18255 A6 2.03458 0.00076 0.00000 0.00791 0.00880 2.04338 A7 2.13456 0.00001 0.00000 0.00160 0.00126 2.13581 A8 2.03965 -0.00012 0.00000 -0.00584 -0.00568 2.03397 A9 2.10798 0.00012 0.00000 0.00445 0.00464 2.11262 A10 2.09027 0.00087 0.00000 0.00395 0.00390 2.09417 A11 2.12302 -0.00014 0.00000 0.00478 0.00480 2.12782 A12 2.06989 -0.00073 0.00000 -0.00873 -0.00871 2.06119 A13 2.09455 0.00075 0.00000 0.00216 0.00226 2.09681 A14 2.06886 -0.00066 0.00000 -0.00791 -0.00797 2.06089 A15 2.11976 -0.00009 0.00000 0.00577 0.00571 2.12547 A16 2.13864 -0.00020 0.00000 -0.00206 -0.00233 2.13632 A17 2.04237 -0.00009 0.00000 -0.00555 -0.00541 2.03695 A18 2.10076 0.00029 0.00000 0.00757 0.00767 2.10843 A19 2.13965 0.00085 0.00000 0.01946 0.01804 2.15768 A20 1.94101 -0.00379 0.00000 -0.07663 -0.07717 1.86384 A21 2.00909 0.00088 0.00000 0.02135 0.02186 2.03095 A22 1.50169 0.00017 0.00000 -0.01222 -0.01317 1.48852 A23 1.99454 -0.00118 0.00000 -0.01738 -0.01748 1.97706 A24 1.75878 0.00270 0.00000 0.04811 0.05068 1.80946 A25 2.19020 0.00084 0.00000 0.02560 0.02525 2.21545 A26 1.67957 -0.00141 0.00000 -0.00083 -0.00300 1.67657 A27 2.05549 0.00035 0.00000 -0.00025 -0.00077 2.05472 A28 1.18579 -0.00117 0.00000 -0.01185 -0.00979 1.17600 A29 2.03286 -0.00123 0.00000 -0.02959 -0.02947 2.00338 A30 1.95416 0.00336 0.00000 0.05924 0.05918 2.01334 A31 1.28381 0.00335 0.00000 0.03456 0.03239 1.31620 A32 1.76865 -0.00096 0.00000 -0.01270 -0.01215 1.75650 A33 1.97688 -0.00005 0.00000 0.01470 0.01437 1.99125 A34 1.77057 -0.00218 0.00000 -0.04794 -0.04813 1.72244 A35 2.15046 0.00132 0.00000 0.03669 0.03676 2.18722 A36 2.25026 -0.00006 0.00000 -0.00647 -0.00655 2.24371 D1 0.01318 0.00045 0.00000 0.01437 0.01513 0.02831 D2 -3.00019 0.00112 0.00000 0.02772 0.02912 -2.97106 D3 3.02724 -0.00007 0.00000 0.00778 0.00879 3.03603 D4 0.01387 0.00059 0.00000 0.02113 0.02279 0.03666 D5 -0.08002 -0.00041 0.00000 -0.00841 -0.00910 -0.08913 D6 3.11850 -0.00031 0.00000 -0.00769 -0.00799 3.11050 D7 -3.10662 0.00016 0.00000 -0.00026 -0.00084 -3.10746 D8 0.09190 0.00026 0.00000 0.00046 0.00028 0.09217 D9 1.29847 -0.00481 0.00000 -0.14681 -0.14664 1.15183 D10 -0.43325 -0.00276 0.00000 -0.08630 -0.08345 -0.51670 D11 -2.41915 -0.00416 0.00000 -0.10859 -0.10747 -2.52662 D12 -1.96952 -0.00541 0.00000 -0.15405 -0.15378 -2.12330 D13 2.58195 -0.00336 0.00000 -0.09353 -0.09059 2.49136 D14 0.59604 -0.00476 0.00000 -0.11582 -0.11460 0.48144 D15 0.06120 -0.00027 0.00000 -0.01273 -0.01310 0.04810 D16 -3.12815 -0.00012 0.00000 -0.00749 -0.00748 -3.13563 D17 3.08572 -0.00089 0.00000 -0.02548 -0.02671 3.05901 D18 -0.10363 -0.00075 0.00000 -0.02024 -0.02109 -0.12472 D19 -0.87027 0.00470 0.00000 0.08491 0.08531 -0.78496 D20 0.30408 0.00207 0.00000 0.06498 0.06578 0.36986 D21 2.37867 0.00533 0.00000 0.13565 0.13518 2.51385 D22 2.39809 0.00549 0.00000 0.09915 0.10034 2.49843 D23 -2.71074 0.00286 0.00000 0.07922 0.08081 -2.62993 D24 -0.63615 0.00611 0.00000 0.14989 0.15021 -0.48594 D25 -0.07123 -0.00007 0.00000 0.00372 0.00359 -0.06764 D26 3.06970 0.00007 0.00000 0.00683 0.00702 3.07672 D27 3.11995 -0.00022 0.00000 -0.00144 -0.00200 3.11795 D28 -0.02230 -0.00008 0.00000 0.00167 0.00143 -0.02087 D29 0.00374 0.00008 0.00000 0.00266 0.00299 0.00673 D30 3.13851 0.00013 0.00000 0.00393 0.00411 -3.14056 D31 -3.13722 -0.00006 0.00000 -0.00036 -0.00032 -3.13753 D32 -0.00244 -0.00001 0.00000 0.00091 0.00081 -0.00163 D33 0.07321 0.00019 0.00000 -0.00025 -0.00015 0.07306 D34 -3.12716 0.00008 0.00000 -0.00142 -0.00173 -3.12889 D35 -3.06136 0.00014 0.00000 -0.00150 -0.00126 -3.06262 D36 0.02145 0.00003 0.00000 -0.00268 -0.00285 0.01861 D37 0.38935 0.00293 0.00000 0.08546 0.08662 0.47598 D38 2.11260 0.00141 0.00000 0.04376 0.04433 2.15693 D39 -1.69900 0.00039 0.00000 0.03548 0.03610 -1.66290 D40 -1.76660 0.00259 0.00000 0.08279 0.08280 -1.68380 D41 -0.04335 0.00107 0.00000 0.04108 0.04051 -0.00284 D42 2.42823 0.00005 0.00000 0.03281 0.03227 2.46051 D43 2.52730 0.00374 0.00000 0.10222 0.10280 2.63010 D44 -2.03264 0.00222 0.00000 0.06052 0.06051 -1.97213 D45 0.43895 0.00120 0.00000 0.05224 0.05228 0.49122 D46 -0.36339 -0.00300 0.00000 -0.08155 -0.08266 -0.44605 D47 -2.08409 -0.00312 0.00000 -0.08654 -0.08659 -2.17068 D48 1.51111 -0.00121 0.00000 -0.04723 -0.04739 1.46372 D49 1.83337 -0.00131 0.00000 -0.05141 -0.05204 1.78134 D50 0.11267 -0.00142 0.00000 -0.05639 -0.05597 0.05670 D51 -2.57531 0.00048 0.00000 -0.01708 -0.01677 -2.59208 D52 -2.51587 -0.00395 0.00000 -0.10426 -0.10512 -2.62099 D53 2.04661 -0.00406 0.00000 -0.10924 -0.10905 1.93756 D54 -0.64137 -0.00216 0.00000 -0.06993 -0.06985 -0.71123 Item Value Threshold Converged? Maximum Force 0.011019 0.000450 NO RMS Force 0.002388 0.000300 NO Maximum Displacement 0.320535 0.001800 NO RMS Displacement 0.080679 0.001200 NO Predicted change in Energy=-1.217628D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763903 -0.644475 -0.261600 2 6 0 0.845280 0.803144 -0.255215 3 6 0 2.153691 1.406396 0.042710 4 6 0 3.261511 0.663856 0.249494 5 6 0 3.171617 -0.782413 0.264824 6 6 0 1.981271 -1.390515 0.064620 7 6 0 -0.405562 -1.373138 -0.403472 8 6 0 -0.225086 1.650944 -0.347479 9 1 0 2.197669 2.496526 0.049488 10 1 0 4.237873 1.118868 0.410696 11 1 0 4.085048 -1.351237 0.435405 12 1 0 1.898981 -2.478577 0.085620 13 1 0 -1.004441 -1.378681 -1.309183 14 1 0 -1.055592 1.573511 -1.029821 15 16 0 -2.059514 -0.121080 0.461077 16 8 0 -2.944111 -0.042469 -0.659009 17 8 0 -2.369269 -0.423694 1.815549 18 1 0 -0.466802 -2.306907 0.160320 19 1 0 -0.188313 2.575528 0.222321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449918 0.000000 3 C 2.496035 1.471262 0.000000 4 C 2.865483 2.472307 1.349589 0.000000 5 C 2.468449 2.862914 2.424128 1.449141 0.000000 6 C 1.464575 2.490965 2.802307 2.427680 1.351589 7 C 1.385180 2.514515 3.804558 4.245366 3.686704 8 C 2.500885 1.368562 2.422939 3.672476 4.223001 9 H 3.466750 2.188457 1.091038 2.128483 3.427300 10 H 3.953458 3.471715 2.135861 1.089176 2.184730 11 H 3.466315 3.951508 3.389527 2.184806 1.089502 12 H 2.184696 3.463545 3.893551 3.429027 2.128072 13 H 2.182551 3.048389 4.422451 4.979938 4.502499 14 H 2.969880 2.192441 3.387883 4.593637 5.009569 15 S 2.961061 3.131308 4.501034 5.382768 5.276420 16 O 3.777527 3.903536 5.345952 6.311419 6.229215 17 O 3.765641 4.015783 5.191276 5.944827 5.764967 18 H 2.111001 3.400976 4.546365 4.767986 3.946276 19 H 3.392539 2.106586 2.623759 3.944175 4.750443 6 7 8 9 10 6 C 0.000000 7 C 2.432362 0.000000 8 C 3.779988 3.029980 0.000000 9 H 3.893090 4.685754 2.596601 0.000000 10 H 3.392495 5.332396 4.558063 2.488141 0.000000 11 H 2.136563 4.568345 5.310674 4.303071 2.474951 12 H 1.091372 2.602330 4.663924 4.984193 4.303220 13 H 3.286633 1.085818 3.272751 5.207373 6.056203 14 H 4.382441 3.081817 1.077649 3.549729 5.504777 15 S 4.254008 2.247365 2.675623 5.014466 6.418496 16 O 5.157544 2.877536 3.218352 5.778094 7.353493 17 O 4.788287 3.111534 3.685150 5.701191 6.928739 18 H 2.615720 1.092490 3.997608 5.494056 5.825168 19 H 4.523435 4.003846 1.086683 2.393538 4.663525 11 12 13 14 15 11 H 0.000000 12 H 2.484378 0.000000 13 H 5.380265 3.403690 0.000000 14 H 6.093212 5.137425 2.965822 0.000000 15 S 6.266545 4.622601 2.414241 2.470278 0.000000 16 O 7.233236 5.472169 2.443463 2.513045 1.429435 17 O 6.665084 5.043130 3.541004 3.716275 1.422012 18 H 4.659218 2.373179 1.819368 4.101311 2.721217 19 H 5.807453 5.469869 4.318257 1.823204 3.290911 16 17 18 19 16 O 0.000000 17 O 2.568894 0.000000 18 H 3.454858 3.147325 0.000000 19 H 3.901932 4.036122 4.890764 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711483 -0.601378 -0.423437 2 6 0 0.864395 0.831638 -0.264239 3 6 0 2.184863 1.329549 0.151767 4 6 0 3.242761 0.510634 0.329590 5 6 0 3.080347 -0.922763 0.191733 6 6 0 1.872576 -1.441769 -0.122456 7 6 0 -0.484345 -1.247163 -0.691171 8 6 0 -0.156569 1.741550 -0.315758 9 1 0 2.282656 2.409429 0.272844 10 1 0 4.231387 0.893157 0.579792 11 1 0 3.954773 -1.554854 0.342913 12 1 0 1.735293 -2.520300 -0.217408 13 1 0 -1.037208 -1.128829 -1.618177 14 1 0 -0.955118 1.778621 -1.038442 15 16 0 -2.114680 -0.000120 0.224004 16 8 0 -2.937760 0.238982 -0.919960 17 8 0 -2.505753 -0.420180 1.525054 18 1 0 -0.619807 -2.228199 -0.229918 19 1 0 -0.102062 2.600695 0.347401 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1821996 0.5932769 0.5343164 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 330.8830073883 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: "H:\Desktop\labs\year_3\Comp_TS\chele_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.004531 -0.003667 -0.005845 Ang= -0.95 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) = 0.269734786743E-01 A.U. after 18 cycles NFock= 17 Conv=0.35D-08 -V/T= 1.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002379931 -0.002267906 -0.001476289 2 6 0.003187067 0.002820406 -0.001420839 3 6 -0.004821704 0.000607543 0.003253222 4 6 0.002344635 -0.003688034 0.000931856 5 6 0.002734347 0.003114866 0.000275873 6 6 -0.004633026 -0.000152744 0.003994217 7 6 -0.001364506 -0.000779541 0.000713454 8 6 -0.004527999 -0.006094652 0.003628503 9 1 -0.000103624 -0.000077884 -0.000378867 10 1 0.000063847 -0.000221618 0.000089974 11 1 0.000044153 0.000235356 0.000153165 12 1 -0.000221544 0.000098877 0.000155064 13 1 -0.002074094 0.004827666 0.000640330 14 1 -0.000749758 -0.002514960 0.001294419 15 16 0.010177996 0.002378994 0.000092692 16 8 -0.002255184 0.001220586 0.001700860 17 8 0.001311835 -0.000264031 -0.000150488 18 1 -0.000213200 -0.003442461 -0.006047507 19 1 -0.001279172 0.004199536 -0.007449639 ------------------------------------------------------------------- Cartesian Forces: Max 0.010177996 RMS 0.002951424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006868430 RMS 0.001815084 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05911 0.00179 0.00463 0.01114 0.01128 Eigenvalues --- 0.01213 0.01258 0.01559 0.01766 0.02250 Eigenvalues --- 0.02294 0.02651 0.02744 0.02891 0.02967 Eigenvalues --- 0.03397 0.03562 0.03670 0.04466 0.04535 Eigenvalues --- 0.04782 0.05291 0.05688 0.06459 0.08784 Eigenvalues --- 0.10571 0.10906 0.11161 0.11263 0.12146 Eigenvalues --- 0.15032 0.15344 0.16286 0.23202 0.25649 Eigenvalues --- 0.25782 0.26190 0.26500 0.27056 0.27156 Eigenvalues --- 0.27782 0.28123 0.38642 0.39631 0.47000 Eigenvalues --- 0.49851 0.51270 0.52232 0.53432 0.54223 Eigenvalues --- 0.68237 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 0.64803 0.51177 0.23460 0.22174 -0.17161 A31 D9 A28 D54 A22 1 -0.16734 -0.15836 -0.13879 -0.10712 -0.09679 RFO step: Lambda0=7.361299129D-05 Lambda=-1.50283083D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.820 Iteration 1 RMS(Cart)= 0.10747738 RMS(Int)= 0.00747080 Iteration 2 RMS(Cart)= 0.00986992 RMS(Int)= 0.00149372 Iteration 3 RMS(Cart)= 0.00003243 RMS(Int)= 0.00149359 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00149359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73995 0.00174 0.00000 0.02271 0.02149 2.76144 R2 2.76765 -0.00149 0.00000 -0.00980 -0.00994 2.75771 R3 2.61761 0.00067 0.00000 -0.01053 -0.01052 2.60709 R4 2.78028 -0.00180 0.00000 -0.00930 -0.00963 2.77065 R5 2.58621 0.00108 0.00000 -0.00155 -0.00229 2.58391 R6 2.55035 0.00331 0.00000 0.01695 0.01706 2.56742 R7 2.06176 -0.00008 0.00000 -0.00068 -0.00068 2.06108 R8 2.73848 -0.00210 0.00000 -0.00778 -0.00730 2.73118 R9 2.05825 -0.00002 0.00000 -0.00018 -0.00018 2.05806 R10 2.55413 0.00289 0.00000 0.01566 0.01603 2.57016 R11 2.05886 -0.00006 0.00000 -0.00064 -0.00064 2.05822 R12 2.06239 -0.00008 0.00000 -0.00079 -0.00079 2.06160 R13 2.05190 0.00059 0.00000 0.00224 0.00224 2.05413 R14 4.24691 -0.00282 0.00000 0.03017 0.02950 4.27641 R15 2.06451 -0.00017 0.00000 -0.00269 -0.00269 2.06181 R16 2.03646 -0.00006 0.00000 0.00152 0.00152 2.03798 R17 5.05619 -0.00687 0.00000 -0.24043 -0.23901 4.81718 R18 2.05353 -0.00038 0.00000 0.00276 0.00276 2.05630 R19 2.70124 0.00013 0.00000 0.00357 0.00357 2.70481 R20 2.68721 -0.00037 0.00000 0.00004 0.00004 2.68726 A1 2.04986 0.00029 0.00000 0.00438 0.00431 2.05417 A2 2.18101 -0.00027 0.00000 -0.02253 -0.02550 2.15551 A3 2.04498 -0.00009 0.00000 0.01708 0.02004 2.06503 A4 2.04899 -0.00009 0.00000 -0.00374 -0.00272 2.04627 A5 2.18255 0.00008 0.00000 -0.00995 -0.01356 2.16900 A6 2.04338 -0.00005 0.00000 0.01292 0.01531 2.05869 A7 2.13581 0.00001 0.00000 -0.00020 -0.00099 2.13482 A8 2.03397 -0.00019 0.00000 0.00480 0.00517 2.03914 A9 2.11262 0.00019 0.00000 -0.00428 -0.00387 2.10875 A10 2.09417 0.00001 0.00000 0.00279 0.00271 2.09689 A11 2.12782 0.00024 0.00000 -0.00439 -0.00436 2.12346 A12 2.06119 -0.00025 0.00000 0.00160 0.00164 2.06282 A13 2.09681 -0.00014 0.00000 0.00053 0.00073 2.09754 A14 2.06089 -0.00017 0.00000 0.00241 0.00231 2.06320 A15 2.12547 0.00031 0.00000 -0.00292 -0.00303 2.12244 A16 2.13632 -0.00008 0.00000 -0.00293 -0.00345 2.13287 A17 2.03695 -0.00015 0.00000 0.00485 0.00509 2.04204 A18 2.10843 0.00024 0.00000 -0.00147 -0.00125 2.10718 A19 2.15768 0.00066 0.00000 0.01929 0.01828 2.17597 A20 1.86384 -0.00313 0.00000 -0.09417 -0.09641 1.76743 A21 2.03095 0.00057 0.00000 0.02164 0.02217 2.05312 A22 1.48852 0.00050 0.00000 0.00261 0.00131 1.48983 A23 1.97706 -0.00080 0.00000 -0.01619 -0.01674 1.96032 A24 1.80946 0.00200 0.00000 0.04839 0.05291 1.86237 A25 2.21545 0.00050 0.00000 0.03179 0.03124 2.24669 A26 1.67657 -0.00175 0.00000 -0.01791 -0.02281 1.65376 A27 2.05472 0.00055 0.00000 0.00557 0.00656 2.06128 A28 1.17600 0.00096 0.00000 0.05894 0.06129 1.23729 A29 2.00338 -0.00117 0.00000 -0.04656 -0.04857 1.95481 A30 2.01334 0.00190 0.00000 0.02835 0.02982 2.04316 A31 1.31620 0.00237 0.00000 0.02714 0.02207 1.33827 A32 1.75650 -0.00052 0.00000 -0.00069 -0.00020 1.75630 A33 1.99125 0.00030 0.00000 0.02321 0.02427 2.01552 A34 1.72244 -0.00168 0.00000 -0.04238 -0.04268 1.67977 A35 2.18722 0.00100 0.00000 0.03105 0.03179 2.21902 A36 2.24371 -0.00033 0.00000 -0.01637 -0.01708 2.22664 D1 0.02831 0.00027 0.00000 0.01380 0.01500 0.04331 D2 -2.97106 0.00081 0.00000 0.01930 0.02169 -2.94937 D3 3.03603 -0.00034 0.00000 0.00550 0.00674 3.04277 D4 0.03666 0.00020 0.00000 0.01100 0.01343 0.05008 D5 -0.08913 -0.00017 0.00000 -0.00076 -0.00189 -0.09102 D6 3.11050 -0.00035 0.00000 -0.00948 -0.01004 3.10046 D7 -3.10746 0.00041 0.00000 0.00991 0.00944 -3.09802 D8 0.09217 0.00023 0.00000 0.00120 0.00128 0.09345 D9 1.15183 -0.00388 0.00000 -0.17323 -0.17269 0.97914 D10 -0.51670 -0.00256 0.00000 -0.11789 -0.11250 -0.62920 D11 -2.52662 -0.00323 0.00000 -0.12579 -0.12357 -2.65019 D12 -2.12330 -0.00446 0.00000 -0.18238 -0.18212 -2.30542 D13 2.49136 -0.00315 0.00000 -0.12704 -0.12193 2.36943 D14 0.48144 -0.00382 0.00000 -0.13495 -0.13300 0.34843 D15 0.04810 -0.00023 0.00000 -0.01992 -0.02033 0.02777 D16 -3.13563 -0.00009 0.00000 -0.01129 -0.01110 3.13646 D17 3.05901 -0.00072 0.00000 -0.02675 -0.02888 3.03012 D18 -0.12472 -0.00058 0.00000 -0.01812 -0.01965 -0.14437 D19 -0.78496 0.00263 0.00000 0.05844 0.05895 -0.72601 D20 0.36986 0.00239 0.00000 0.11252 0.11268 0.48254 D21 2.51385 0.00375 0.00000 0.13731 0.13628 2.65013 D22 2.49843 0.00317 0.00000 0.06514 0.06703 2.56546 D23 -2.62993 0.00293 0.00000 0.11922 0.12076 -2.50917 D24 -0.48594 0.00430 0.00000 0.14402 0.14436 -0.34158 D25 -0.06764 0.00009 0.00000 0.01213 0.01180 -0.05585 D26 3.07672 0.00015 0.00000 0.01453 0.01473 3.09145 D27 3.11795 -0.00005 0.00000 0.00290 0.00199 3.11994 D28 -0.02087 0.00002 0.00000 0.00530 0.00492 -0.01595 D29 0.00673 0.00002 0.00000 0.00178 0.00227 0.00900 D30 -3.14056 0.00014 0.00000 0.00627 0.00667 -3.13389 D31 -3.13753 -0.00004 0.00000 -0.00053 -0.00057 -3.13810 D32 -0.00163 0.00008 0.00000 0.00396 0.00383 0.00219 D33 0.07306 0.00001 0.00000 -0.00753 -0.00722 0.06585 D34 -3.12889 0.00018 0.00000 0.00173 0.00144 -3.12746 D35 -3.06262 -0.00011 0.00000 -0.01221 -0.01179 -3.07440 D36 0.01861 0.00006 0.00000 -0.00295 -0.00313 0.01548 D37 0.47598 0.00302 0.00000 0.12999 0.13146 0.60743 D38 2.15693 0.00176 0.00000 0.09018 0.09063 2.24756 D39 -1.66290 0.00106 0.00000 0.08662 0.08758 -1.57532 D40 -1.68380 0.00250 0.00000 0.11859 0.11901 -1.56479 D41 -0.00284 0.00124 0.00000 0.07878 0.07818 0.07534 D42 2.46051 0.00054 0.00000 0.07522 0.07513 2.53564 D43 2.63010 0.00318 0.00000 0.13403 0.13479 2.76489 D44 -1.97213 0.00193 0.00000 0.09422 0.09396 -1.87817 D45 0.49122 0.00123 0.00000 0.09066 0.09091 0.58213 D46 -0.44605 -0.00311 0.00000 -0.13106 -0.13222 -0.57827 D47 -2.17068 -0.00325 0.00000 -0.14360 -0.14391 -2.31459 D48 1.46372 -0.00121 0.00000 -0.08553 -0.08653 1.37719 D49 1.78134 -0.00197 0.00000 -0.09918 -0.10009 1.68125 D50 0.05670 -0.00210 0.00000 -0.11172 -0.11178 -0.05507 D51 -2.59208 -0.00007 0.00000 -0.05364 -0.05440 -2.64648 D52 -2.62099 -0.00350 0.00000 -0.13903 -0.13859 -2.75959 D53 1.93756 -0.00364 0.00000 -0.15157 -0.15028 1.78728 D54 -0.71123 -0.00160 0.00000 -0.09349 -0.09290 -0.80413 Item Value Threshold Converged? Maximum Force 0.006868 0.000450 NO RMS Force 0.001815 0.000300 NO Maximum Displacement 0.505496 0.001800 NO RMS Displacement 0.110688 0.001200 NO Predicted change in Energy=-1.102608D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764864 -0.675582 -0.316807 2 6 0 0.825339 0.784368 -0.300776 3 6 0 2.109923 1.399102 0.047924 4 6 0 3.218964 0.661636 0.316277 5 6 0 3.144549 -0.781642 0.331873 6 6 0 1.966775 -1.408459 0.067777 7 6 0 -0.400169 -1.387335 -0.515397 8 6 0 -0.264082 1.601574 -0.423155 9 1 0 2.148866 2.489074 0.053031 10 1 0 4.179051 1.129643 0.529107 11 1 0 4.051040 -1.341549 0.557830 12 1 0 1.897297 -2.496971 0.090006 13 1 0 -1.053403 -1.276318 -1.377100 14 1 0 -1.109892 1.503765 -1.085049 15 16 0 -1.903863 -0.083497 0.561623 16 8 0 -2.903104 0.060428 -0.453018 17 8 0 -2.101772 -0.385999 1.936943 18 1 0 -0.469022 -2.380275 -0.068463 19 1 0 -0.223206 2.583623 0.043720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461290 0.000000 3 C 2.499305 1.466167 0.000000 4 C 2.865580 2.474926 1.358618 0.000000 5 C 2.468792 2.869037 2.430376 1.445279 0.000000 6 C 1.459316 2.499440 2.811278 2.432081 1.360073 7 C 1.379613 2.502844 3.792377 4.241236 3.694558 8 C 2.501096 1.367348 2.428746 3.682642 4.227122 9 H 3.473800 2.186990 1.090679 2.133996 3.430266 10 H 3.953616 3.472075 2.141364 1.089080 2.182225 11 H 3.465177 3.957509 3.396926 2.182532 1.089164 12 H 2.182970 3.474046 3.902098 3.431443 2.134594 13 H 2.188881 2.989075 4.381232 4.987615 4.559396 14 H 2.975645 2.208560 3.414937 4.627299 5.032994 15 S 2.871290 2.990897 4.309578 5.182545 5.101633 16 O 3.743562 3.801126 5.212814 6.199434 6.156237 17 O 3.657984 3.865892 4.949076 5.659887 5.500606 18 H 2.118992 3.426997 4.576920 4.796091 3.971624 19 H 3.424716 2.110791 2.616600 3.951816 4.769676 6 7 8 9 10 6 C 0.000000 7 C 2.437819 0.000000 8 C 3.778629 2.993428 0.000000 9 H 3.901812 4.674103 2.614713 0.000000 10 H 3.398375 5.328736 4.568474 2.489248 0.000000 11 H 2.142146 4.578992 5.314563 4.306595 2.474672 12 H 1.090954 2.622242 4.661864 4.992525 4.307150 13 H 3.350613 1.087001 3.132938 5.145675 6.066370 14 H 4.390438 3.030953 1.078455 3.589647 5.542418 15 S 4.120831 2.262977 2.549144 4.827152 6.202791 16 O 5.113177 2.892161 3.056217 5.628216 7.229434 17 O 4.592633 3.148348 3.591325 5.466543 6.612709 18 H 2.626042 1.091064 4.002866 5.529798 5.855015 19 H 4.553384 4.014030 1.088146 2.373973 4.661494 11 12 13 14 15 11 H 0.000000 12 H 2.488467 0.000000 13 H 5.459262 3.514118 0.000000 14 H 6.118013 5.140996 2.795952 0.000000 15 S 6.086344 4.527262 2.429969 2.421016 0.000000 16 O 7.165715 5.466171 2.462156 2.387110 1.431326 17 O 6.377470 4.884663 3.588123 3.699658 1.422034 18 H 4.679974 2.374489 1.809075 4.065702 2.780462 19 H 5.825844 5.505553 4.196081 1.796225 3.194739 16 17 18 19 16 O 0.000000 17 O 2.559950 0.000000 18 H 3.468382 3.265679 0.000000 19 H 3.714178 3.991486 4.971247 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691101 -0.614011 -0.516510 2 6 0 0.795879 0.831934 -0.333116 3 6 0 2.076062 1.355786 0.153051 4 6 0 3.143812 0.552125 0.397759 5 6 0 3.023771 -0.880232 0.246845 6 6 0 1.844776 -1.429434 -0.150831 7 6 0 -0.481699 -1.255283 -0.858040 8 6 0 -0.258456 1.697930 -0.422949 9 1 0 2.148501 2.436292 0.282818 10 1 0 4.103704 0.957427 0.714669 11 1 0 3.897453 -1.495266 0.458244 12 1 0 1.740298 -2.510366 -0.255004 13 1 0 -1.079019 -1.025346 -1.736624 14 1 0 -1.066239 1.705616 -1.137437 15 16 0 -2.005240 -0.022926 0.273852 16 8 0 -2.937718 0.269561 -0.771916 17 8 0 -2.293511 -0.467857 1.593366 18 1 0 -0.607720 -2.288230 -0.530077 19 1 0 -0.214773 2.620171 0.152920 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1156533 0.6258984 0.5657883 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8382268975 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: "H:\Desktop\labs\year_3\Comp_TS\chele_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.004123 -0.007126 -0.007241 Ang= -1.26 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) = 0.166963805569E-01 A.U. after 17 cycles NFock= 16 Conv=0.92D-08 -V/T= 1.0005 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 0.002885491 0.005626859 -0.000901065 2 6 0.003230648 -0.005406228 -0.000991214 3 6 0.003729339 -0.003929421 0.003879229 4 6 -0.005289896 0.002443752 -0.000880106 5 6 -0.005349472 -0.001978559 -0.001108093 6 6 0.004565191 0.003257960 0.003875174 7 6 -0.003222908 -0.000591847 0.001173806 8 6 -0.003807280 -0.001856383 0.004060087 9 1 -0.000000551 -0.000249635 -0.000345008 10 1 -0.000139656 -0.000101796 -0.000051327 11 1 -0.000162796 0.000118661 0.000112958 12 1 -0.000053200 0.000257490 0.000058155 13 1 -0.000580746 0.004017208 0.000790635 14 1 0.000883121 -0.003121039 -0.001746101 15 16 0.005470200 0.000886142 -0.001643269 16 8 -0.002322073 0.000315072 0.001967449 17 8 0.002189545 0.000000524 0.000566050 18 1 -0.000664196 -0.001684501 -0.004462389 19 1 -0.001360761 0.001995741 -0.004354972 ------------------------------------------------------------------- Cartesian Forces: Max 0.005626859 RMS 0.002695781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006380918 RMS 0.001607726 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05877 0.00252 0.00457 0.01098 0.01129 Eigenvalues --- 0.01218 0.01308 0.01534 0.01769 0.02247 Eigenvalues --- 0.02331 0.02651 0.02745 0.02895 0.02970 Eigenvalues --- 0.03402 0.03562 0.03625 0.04499 0.04551 Eigenvalues --- 0.04824 0.05267 0.05671 0.06453 0.08835 Eigenvalues --- 0.10538 0.10905 0.11036 0.11266 0.11830 Eigenvalues --- 0.15029 0.15345 0.16257 0.23342 0.25648 Eigenvalues --- 0.25781 0.26184 0.26504 0.27048 0.27144 Eigenvalues --- 0.27783 0.28124 0.38184 0.39631 0.46806 Eigenvalues --- 0.49851 0.51270 0.52148 0.53428 0.54226 Eigenvalues --- 0.68352 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.65457 -0.50644 -0.23415 -0.22374 0.17323 D12 D9 A28 D54 D13 1 0.16896 0.15848 0.13504 0.10639 0.09454 RFO step: Lambda0=4.431719551D-05 Lambda=-1.08019611D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13864342 RMS(Int)= 0.00814630 Iteration 2 RMS(Cart)= 0.01042598 RMS(Int)= 0.00202504 Iteration 3 RMS(Cart)= 0.00004274 RMS(Int)= 0.00202485 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00202485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76144 -0.00572 0.00000 -0.03139 -0.03310 2.72834 R2 2.75771 -0.00048 0.00000 0.02186 0.02157 2.77928 R3 2.60709 0.00202 0.00000 -0.00103 -0.00117 2.60592 R4 2.77065 -0.00113 0.00000 0.01976 0.01932 2.78998 R5 2.58391 0.00184 0.00000 0.00310 0.00226 2.58618 R6 2.56742 -0.00632 0.00000 -0.03447 -0.03417 2.53325 R7 2.06108 -0.00025 0.00000 -0.00013 -0.00013 2.06095 R8 2.73118 -0.00098 0.00000 0.02512 0.02589 2.75707 R9 2.05806 -0.00018 0.00000 0.00111 0.00111 2.05917 R10 2.57016 -0.00638 0.00000 -0.03454 -0.03406 2.53610 R11 2.05822 -0.00017 0.00000 0.00073 0.00073 2.05895 R12 2.06160 -0.00025 0.00000 -0.00040 -0.00040 2.06121 R13 2.05413 0.00013 0.00000 0.00222 0.00222 2.05636 R14 4.27641 -0.00285 0.00000 -0.02638 -0.02656 4.24985 R15 2.06181 -0.00025 0.00000 -0.00254 -0.00254 2.05928 R16 2.03798 0.00066 0.00000 0.00665 0.00665 2.04464 R17 4.81718 -0.00392 0.00000 -0.17747 -0.17621 4.64097 R18 2.05630 -0.00012 0.00000 0.00014 0.00014 2.05644 R19 2.70481 0.00026 0.00000 0.00455 0.00455 2.70936 R20 2.68726 0.00024 0.00000 0.00296 0.00296 2.69022 A1 2.05417 -0.00013 0.00000 0.00532 0.00559 2.05976 A2 2.15551 0.00000 0.00000 -0.02371 -0.02853 2.12698 A3 2.06503 0.00006 0.00000 0.01688 0.02122 2.08625 A4 2.04627 -0.00003 0.00000 0.00279 0.00390 2.05017 A5 2.16900 -0.00009 0.00000 -0.01868 -0.02422 2.14477 A6 2.05869 0.00008 0.00000 0.01667 0.02086 2.07955 A7 2.13482 0.00000 0.00000 -0.00669 -0.00778 2.12704 A8 2.03914 -0.00008 0.00000 -0.00716 -0.00663 2.03250 A9 2.10875 0.00008 0.00000 0.01401 0.01457 2.12333 A10 2.09689 0.00018 0.00000 0.00469 0.00474 2.10162 A11 2.12346 -0.00006 0.00000 0.00883 0.00881 2.13227 A12 2.06282 -0.00012 0.00000 -0.01351 -0.01354 2.04928 A13 2.09754 0.00005 0.00000 0.00308 0.00332 2.10086 A14 2.06320 -0.00006 0.00000 -0.01290 -0.01303 2.05017 A15 2.12244 0.00001 0.00000 0.00983 0.00970 2.13215 A16 2.13287 -0.00007 0.00000 -0.00757 -0.00842 2.12444 A17 2.04204 -0.00002 0.00000 -0.00691 -0.00655 2.03549 A18 2.10718 0.00010 0.00000 0.01522 0.01559 2.12277 A19 2.17597 0.00022 0.00000 0.00891 0.00838 2.18435 A20 1.76743 -0.00153 0.00000 -0.09730 -0.10231 1.66512 A21 2.05312 0.00020 0.00000 0.01719 0.01899 2.07210 A22 1.48983 0.00029 0.00000 0.02089 0.02010 1.50993 A23 1.96032 -0.00024 0.00000 -0.01076 -0.01197 1.94836 A24 1.86237 0.00099 0.00000 0.05165 0.05697 1.91933 A25 2.24669 -0.00052 0.00000 -0.00185 -0.00228 2.24441 A26 1.65376 -0.00113 0.00000 -0.05553 -0.06315 1.59061 A27 2.06128 0.00044 0.00000 0.01833 0.01948 2.08076 A28 1.23729 0.00149 0.00000 0.11585 0.11837 1.35567 A29 1.95481 -0.00012 0.00000 -0.02897 -0.03074 1.92406 A30 2.04316 0.00051 0.00000 -0.00033 0.00377 2.04693 A31 1.33827 0.00013 0.00000 0.00357 -0.00419 1.33408 A32 1.75630 -0.00013 0.00000 0.01057 0.01085 1.76715 A33 2.01552 0.00081 0.00000 0.03089 0.03429 2.04981 A34 1.67977 -0.00020 0.00000 0.00792 0.00850 1.68827 A35 2.21902 0.00025 0.00000 -0.00712 -0.00523 2.21379 A36 2.22664 -0.00056 0.00000 -0.02770 -0.02945 2.19719 D1 0.04331 -0.00006 0.00000 0.00034 0.00106 0.04437 D2 -2.94937 0.00024 0.00000 -0.00741 -0.00520 -2.95458 D3 3.04277 -0.00060 0.00000 -0.01075 -0.01058 3.03218 D4 0.05008 -0.00030 0.00000 -0.01851 -0.01685 0.03323 D5 -0.09102 0.00012 0.00000 0.01568 0.01465 -0.07637 D6 3.10046 -0.00017 0.00000 -0.00183 -0.00244 3.09802 D7 -3.09802 0.00063 0.00000 0.02953 0.03014 -3.06788 D8 0.09345 0.00034 0.00000 0.01202 0.01305 0.10651 D9 0.97914 -0.00250 0.00000 -0.16758 -0.16693 0.81221 D10 -0.62920 -0.00183 0.00000 -0.12735 -0.12129 -0.75048 D11 -2.65019 -0.00210 0.00000 -0.13280 -0.13006 -2.78025 D12 -2.30542 -0.00305 0.00000 -0.17965 -0.18002 -2.48544 D13 2.36943 -0.00238 0.00000 -0.13942 -0.13438 2.23505 D14 0.34843 -0.00265 0.00000 -0.14487 -0.14314 0.20529 D15 0.02777 -0.00005 0.00000 -0.01635 -0.01626 0.01151 D16 3.13646 -0.00008 0.00000 -0.01032 -0.00996 3.12650 D17 3.03012 -0.00035 0.00000 -0.01213 -0.01414 3.01598 D18 -0.14437 -0.00037 0.00000 -0.00610 -0.00784 -0.15221 D19 -0.72601 0.00093 0.00000 0.04808 0.04848 -0.67753 D20 0.48254 0.00205 0.00000 0.15319 0.15042 0.63296 D21 2.65013 0.00209 0.00000 0.12228 0.11975 2.76987 D22 2.56546 0.00125 0.00000 0.04140 0.04353 2.60900 D23 -2.50917 0.00236 0.00000 0.14650 0.14547 -2.36369 D24 -0.34158 0.00240 0.00000 0.11559 0.11479 -0.22678 D25 -0.05585 0.00007 0.00000 0.01675 0.01617 -0.03968 D26 3.09145 0.00003 0.00000 0.01472 0.01471 3.10617 D27 3.11994 0.00010 0.00000 0.01089 0.00996 3.12990 D28 -0.01595 0.00006 0.00000 0.00886 0.00850 -0.00745 D29 0.00900 -0.00002 0.00000 -0.00056 -0.00027 0.00872 D30 -3.13389 0.00007 0.00000 0.00370 0.00417 -3.12972 D31 -3.13810 0.00002 0.00000 0.00147 0.00118 -3.13692 D32 0.00219 0.00011 0.00000 0.00573 0.00563 0.00782 D33 0.06585 -0.00009 0.00000 -0.01614 -0.01560 0.05025 D34 -3.12746 0.00020 0.00000 0.00136 0.00168 -3.12577 D35 -3.07440 -0.00019 0.00000 -0.02053 -0.02024 -3.09465 D36 0.01548 0.00011 0.00000 -0.00303 -0.00296 0.01252 D37 0.60743 0.00202 0.00000 0.15642 0.15692 0.76436 D38 2.24756 0.00186 0.00000 0.16292 0.16260 2.41017 D39 -1.57532 0.00165 0.00000 0.16144 0.16270 -1.41262 D40 -1.56479 0.00180 0.00000 0.14717 0.14739 -1.41740 D41 0.07534 0.00164 0.00000 0.15366 0.15307 0.22841 D42 2.53564 0.00143 0.00000 0.15218 0.15317 2.68881 D43 2.76489 0.00193 0.00000 0.15061 0.15021 2.91510 D44 -1.87817 0.00177 0.00000 0.15710 0.15589 -1.72228 D45 0.58213 0.00156 0.00000 0.15562 0.15599 0.73812 D46 -0.57827 -0.00232 0.00000 -0.16911 -0.16920 -0.74748 D47 -2.31459 -0.00224 0.00000 -0.17850 -0.17818 -2.49277 D48 1.37719 -0.00119 0.00000 -0.12813 -0.12956 1.24763 D49 1.68125 -0.00271 0.00000 -0.17055 -0.17078 1.51046 D50 -0.05507 -0.00263 0.00000 -0.17993 -0.17976 -0.23483 D51 -2.64648 -0.00159 0.00000 -0.12956 -0.13113 -2.77762 D52 -2.75959 -0.00232 0.00000 -0.15334 -0.15254 -2.91213 D53 1.78728 -0.00224 0.00000 -0.16272 -0.16151 1.62577 D54 -0.80413 -0.00119 0.00000 -0.11235 -0.11289 -0.91702 Item Value Threshold Converged? Maximum Force 0.006381 0.000450 NO RMS Force 0.001608 0.000300 NO Maximum Displacement 0.760116 0.001800 NO RMS Displacement 0.141832 0.001200 NO Predicted change in Energy=-9.271814D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758580 -0.679840 -0.380978 2 6 0 0.807831 0.762776 -0.350604 3 6 0 2.074345 1.392111 0.073208 4 6 0 3.149489 0.664234 0.406819 5 6 0 3.083431 -0.793246 0.407660 6 6 0 1.948047 -1.421210 0.064648 7 6 0 -0.411181 -1.363098 -0.638754 8 6 0 -0.297628 1.548095 -0.535411 9 1 0 2.097914 2.482463 0.076146 10 1 0 4.096362 1.123719 0.689089 11 1 0 3.982079 -1.336852 0.697571 12 1 0 1.871475 -2.509238 0.072203 13 1 0 -1.106715 -1.133263 -1.443451 14 1 0 -1.120914 1.403729 -1.222455 15 16 0 -1.705625 -0.066507 0.665438 16 8 0 -2.870731 0.082444 -0.156714 17 8 0 -1.699536 -0.329624 2.064500 18 1 0 -0.490088 -2.403524 -0.324461 19 1 0 -0.288982 2.572419 -0.168106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443776 0.000000 3 C 2.496099 1.476393 0.000000 4 C 2.853701 2.463080 1.340536 0.000000 5 C 2.457589 2.859112 2.430206 1.458977 0.000000 6 C 1.470729 2.498463 2.816168 2.430971 1.342048 7 C 1.378995 2.467460 3.778347 4.228672 3.692157 8 C 2.470449 1.368547 2.453773 3.681253 4.219339 9 H 3.464526 2.191747 1.090610 2.126291 3.436774 10 H 3.941911 3.467806 2.130704 1.089666 2.186319 11 H 3.462063 3.947525 3.387701 2.186798 1.089552 12 H 2.188745 3.466436 3.906620 3.437472 2.127439 13 H 2.194029 2.907708 4.335541 4.976924 4.593424 14 H 2.929478 2.211562 3.447979 4.630090 5.016024 15 S 2.746538 2.835051 4.094689 4.916605 4.850738 16 O 3.715274 3.745966 5.120729 6.074463 6.044617 17 O 3.485017 3.648692 4.601282 5.220030 5.082995 18 H 2.129190 3.422095 4.597968 4.815852 3.987359 19 H 3.423433 2.123938 2.652673 3.974267 4.799206 6 7 8 9 10 6 C 0.000000 7 C 2.462541 0.000000 8 C 3.770928 2.915239 0.000000 9 H 3.906566 4.647040 2.643041 0.000000 10 H 3.388488 5.316519 4.581118 2.493126 0.000000 11 H 2.131899 4.592078 5.306510 4.303883 2.463238 12 H 1.090745 2.651342 4.640706 4.996836 4.304538 13 H 3.418896 1.088177 2.944289 5.064810 6.059184 14 H 4.365253 2.915435 1.081976 3.634679 5.563486 15 S 3.942777 2.248923 2.455898 4.616430 5.922859 16 O 5.052781 2.893327 2.985365 5.522838 7.095070 17 O 4.300678 3.167888 3.500102 5.126599 6.131591 18 H 2.657226 1.089721 3.961923 5.543565 5.874032 19 H 4.583399 3.965443 1.088222 2.401047 4.697314 11 12 13 14 15 11 H 0.000000 12 H 2.494037 0.000000 13 H 5.524604 3.613881 0.000000 14 H 6.102280 5.093314 2.546638 0.000000 15 S 5.827931 4.372014 2.438047 2.463254 0.000000 16 O 7.050191 5.409042 2.499077 2.437920 1.433733 17 O 5.929903 4.633798 3.647326 3.760770 1.423602 18 H 4.709842 2.396977 1.801647 3.962261 2.814086 19 H 5.854379 5.527075 4.003407 1.780337 3.108956 16 17 18 19 16 O 0.000000 17 O 2.544659 0.000000 18 H 3.446105 3.386881 0.000000 19 H 3.586855 3.923780 4.982459 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649517 -0.598060 -0.623669 2 6 0 0.723216 0.829543 -0.421165 3 6 0 1.970145 1.372313 0.153556 4 6 0 3.007147 0.582914 0.467428 5 6 0 2.914333 -0.862627 0.293043 6 6 0 1.792876 -1.416814 -0.193068 7 6 0 -0.512917 -1.216131 -1.033991 8 6 0 -0.352858 1.659525 -0.582764 9 1 0 2.013555 2.453993 0.285899 10 1 0 3.941473 0.981766 0.861539 11 1 0 3.781557 -1.459395 0.573958 12 1 0 1.695936 -2.496021 -0.318125 13 1 0 -1.149082 -0.876556 -1.848922 14 1 0 -1.131185 1.617242 -1.333158 15 16 0 -1.867061 -0.046102 0.327985 16 8 0 -2.972009 0.227420 -0.543718 17 8 0 -1.958813 -0.469625 1.684028 18 1 0 -0.631695 -2.283554 -0.849622 19 1 0 -0.349768 2.633814 -0.098019 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0441705 0.6700773 0.6130750 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.6704349272 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: "H:\Desktop\labs\year_3\Comp_TS\chele_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.000565 -0.013153 -0.006872 Ang= -1.70 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) = 0.944137855731E-02 A.U. after 18 cycles NFock= 17 Conv=0.59D-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 0.009849293 -0.007029049 -0.000392742 2 6 0.011406568 0.005614272 0.000061844 3 6 -0.017769961 0.004585741 -0.003688866 4 6 0.010747404 -0.013517638 0.003482501 5 6 0.011255728 0.012102426 0.003680434 6 6 -0.016785415 -0.002716894 -0.004473079 7 6 -0.003408071 -0.001346862 0.003988927 8 6 -0.005195769 0.001420073 0.005051995 9 1 -0.000213521 -0.000049497 -0.000111918 10 1 0.000120771 -0.000116729 0.000022533 11 1 0.000076128 0.000099929 0.000159443 12 1 -0.000150219 0.000052118 -0.000146807 13 1 0.000946962 0.002330952 -0.000219256 14 1 0.001295068 -0.003955897 -0.001254185 15 16 -0.003591470 0.002627291 -0.004690041 16 8 -0.001084665 -0.000139632 0.001806157 17 8 0.004102922 0.000110388 0.000766641 18 1 -0.000938613 -0.000444302 -0.002498754 19 1 -0.000663139 0.000373310 -0.001544827 ------------------------------------------------------------------- Cartesian Forces: Max 0.017769961 RMS 0.005537951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013749527 RMS 0.002364630 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05824 0.00096 0.00463 0.01127 0.01134 Eigenvalues --- 0.01230 0.01308 0.01581 0.01767 0.02247 Eigenvalues --- 0.02366 0.02651 0.02742 0.02897 0.02972 Eigenvalues --- 0.03406 0.03535 0.03620 0.04496 0.04562 Eigenvalues --- 0.04858 0.05229 0.05666 0.06444 0.09178 Eigenvalues --- 0.10509 0.10807 0.10909 0.11275 0.11609 Eigenvalues --- 0.15026 0.15345 0.16236 0.23837 0.25645 Eigenvalues --- 0.25779 0.26176 0.26530 0.27026 0.27129 Eigenvalues --- 0.27789 0.28125 0.37564 0.39658 0.46577 Eigenvalues --- 0.49851 0.51270 0.52049 0.53426 0.54234 Eigenvalues --- 0.68320 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.66235 -0.50446 -0.23221 -0.22475 0.17599 D12 D9 A28 D54 D13 1 0.16144 0.15427 0.13849 0.10012 0.09525 RFO step: Lambda0=1.683561137D-04 Lambda=-9.31269578D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.844 Iteration 1 RMS(Cart)= 0.09783644 RMS(Int)= 0.00461283 Iteration 2 RMS(Cart)= 0.00515602 RMS(Int)= 0.00106058 Iteration 3 RMS(Cart)= 0.00000890 RMS(Int)= 0.00106055 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72834 0.00349 0.00000 0.04525 0.04515 2.77349 R2 2.77928 -0.00658 0.00000 -0.05626 -0.05620 2.72308 R3 2.60592 0.00323 0.00000 0.00885 0.00995 2.61587 R4 2.78998 -0.00710 0.00000 -0.06007 -0.06030 2.72968 R5 2.58618 0.00373 0.00000 0.02018 0.01917 2.60535 R6 2.53325 0.01375 0.00000 0.06421 0.06413 2.59738 R7 2.06095 -0.00005 0.00000 -0.00225 -0.00225 2.05871 R8 2.75707 -0.00639 0.00000 -0.04989 -0.04972 2.70735 R9 2.05917 0.00006 0.00000 -0.00122 -0.00122 2.05795 R10 2.53610 0.01305 0.00000 0.06239 0.06263 2.59874 R11 2.05895 0.00006 0.00000 -0.00110 -0.00110 2.05785 R12 2.06121 -0.00004 0.00000 -0.00211 -0.00211 2.05910 R13 2.05636 0.00005 0.00000 -0.00231 -0.00231 2.05405 R14 4.24985 0.00010 0.00000 0.14170 0.14053 4.39038 R15 2.05928 -0.00023 0.00000 -0.00963 -0.00963 2.04964 R16 2.04464 0.00034 0.00000 0.00691 0.00691 2.05155 R17 4.64097 -0.00273 0.00000 -0.14032 -0.13927 4.50171 R18 2.05644 -0.00018 0.00000 -0.00378 -0.00378 2.05266 R19 2.70936 -0.00017 0.00000 -0.00184 -0.00184 2.70752 R20 2.69022 0.00075 0.00000 0.00196 0.00196 2.69218 A1 2.05976 0.00109 0.00000 0.00343 0.00276 2.06252 A2 2.12698 -0.00151 0.00000 -0.03792 -0.03852 2.08845 A3 2.08625 0.00029 0.00000 0.03086 0.03185 2.11809 A4 2.05017 0.00138 0.00000 0.00746 0.00853 2.05870 A5 2.14477 -0.00173 0.00000 -0.03718 -0.03949 2.10528 A6 2.07955 0.00024 0.00000 0.02840 0.02951 2.10906 A7 2.12704 -0.00042 0.00000 -0.00641 -0.00694 2.12010 A8 2.03250 -0.00004 0.00000 0.02312 0.02337 2.05588 A9 2.12333 0.00046 0.00000 -0.01658 -0.01630 2.10702 A10 2.10162 -0.00092 0.00000 0.00067 0.00049 2.10212 A11 2.13227 0.00062 0.00000 -0.01966 -0.01958 2.11269 A12 2.04928 0.00030 0.00000 0.01899 0.01907 2.06836 A13 2.10086 -0.00090 0.00000 0.00079 0.00095 2.10182 A14 2.05017 0.00030 0.00000 0.01860 0.01851 2.06868 A15 2.13215 0.00060 0.00000 -0.01940 -0.01949 2.11266 A16 2.12444 -0.00024 0.00000 -0.00483 -0.00485 2.11959 A17 2.03549 -0.00008 0.00000 0.02089 0.02086 2.05635 A18 2.12277 0.00033 0.00000 -0.01564 -0.01569 2.10708 A19 2.18435 -0.00020 0.00000 -0.00764 -0.00863 2.17572 A20 1.66512 0.00114 0.00000 -0.04129 -0.04128 1.62384 A21 2.07210 -0.00042 0.00000 0.02084 0.02045 2.09255 A22 1.50993 -0.00106 0.00000 -0.01932 -0.02153 1.48840 A23 1.94836 0.00029 0.00000 0.00607 0.00621 1.95457 A24 1.91933 0.00062 0.00000 0.01512 0.01726 1.93659 A25 2.24441 -0.00101 0.00000 -0.03547 -0.03752 2.20689 A26 1.59061 0.00171 0.00000 0.01281 0.01005 1.60066 A27 2.08076 -0.00043 0.00000 0.00795 0.00912 2.08987 A28 1.35567 -0.00122 0.00000 0.04849 0.05245 1.40812 A29 1.92406 0.00125 0.00000 0.01673 0.01694 1.94100 A30 2.04693 -0.00035 0.00000 -0.03958 -0.03941 2.00752 A31 1.33408 0.00053 0.00000 -0.02675 -0.03037 1.30371 A32 1.76715 0.00041 0.00000 0.03868 0.03974 1.80689 A33 2.04981 -0.00058 0.00000 -0.00109 -0.00271 2.04710 A34 1.68827 0.00056 0.00000 0.06225 0.06280 1.75107 A35 2.21379 -0.00126 0.00000 -0.06322 -0.06225 2.15154 A36 2.19719 0.00050 0.00000 -0.00533 -0.00565 2.19154 D1 0.04437 -0.00010 0.00000 -0.01132 -0.01041 0.03396 D2 -2.95458 0.00075 0.00000 -0.00314 -0.00181 -2.95639 D3 3.03218 -0.00106 0.00000 -0.03565 -0.03389 2.99830 D4 0.03323 -0.00021 0.00000 -0.02746 -0.02528 0.00795 D5 -0.07637 -0.00002 0.00000 0.01820 0.01728 -0.05908 D6 3.09802 -0.00025 0.00000 0.00419 0.00362 3.10164 D7 -3.06788 0.00108 0.00000 0.04814 0.04762 -3.02026 D8 0.10651 0.00085 0.00000 0.03413 0.03396 0.14046 D9 0.81221 0.00036 0.00000 -0.08104 -0.08019 0.73202 D10 -0.75048 0.00088 0.00000 -0.02762 -0.02477 -0.77525 D11 -2.78025 -0.00046 0.00000 -0.02644 -0.02551 -2.80576 D12 -2.48544 -0.00055 0.00000 -0.10820 -0.10719 -2.59262 D13 2.23505 -0.00003 0.00000 -0.05478 -0.05176 2.18330 D14 0.20529 -0.00137 0.00000 -0.05360 -0.05251 0.15279 D15 0.01151 0.00029 0.00000 -0.00010 -0.00063 0.01088 D16 3.12650 0.00032 0.00000 0.00523 0.00525 3.13175 D17 3.01598 -0.00070 0.00000 -0.01347 -0.01509 3.00089 D18 -0.15221 -0.00066 0.00000 -0.00814 -0.00922 -0.16143 D19 -0.67753 -0.00017 0.00000 0.02660 0.02777 -0.64976 D20 0.63296 -0.00015 0.00000 0.10667 0.10773 0.74069 D21 2.76987 0.00042 0.00000 0.07057 0.07033 2.84021 D22 2.60900 0.00061 0.00000 0.03666 0.03847 2.64747 D23 -2.36369 0.00063 0.00000 0.11673 0.11843 -2.24527 D24 -0.22678 0.00120 0.00000 0.08063 0.08103 -0.14575 D25 -0.03968 -0.00016 0.00000 0.00700 0.00675 -0.03293 D26 3.10617 -0.00002 0.00000 0.00949 0.00961 3.11578 D27 3.12990 -0.00019 0.00000 0.00079 0.00010 3.12999 D28 -0.00745 -0.00005 0.00000 0.00328 0.00296 -0.00449 D29 0.00872 0.00002 0.00000 -0.00068 -0.00033 0.00839 D30 -3.12972 0.00019 0.00000 0.00445 0.00471 -3.12501 D31 -3.13692 -0.00011 0.00000 -0.00315 -0.00321 -3.14013 D32 0.00782 0.00005 0.00000 0.00197 0.00183 0.00965 D33 0.05025 0.00005 0.00000 -0.01183 -0.01165 0.03860 D34 -3.12577 0.00029 0.00000 0.00356 0.00310 -3.12268 D35 -3.09465 -0.00012 0.00000 -0.01713 -0.01675 -3.11139 D36 0.01252 0.00012 0.00000 -0.00173 -0.00200 0.01052 D37 0.76436 0.00061 0.00000 0.08353 0.08411 0.84847 D38 2.41017 0.00120 0.00000 0.13492 0.13479 2.54496 D39 -1.41262 0.00182 0.00000 0.16739 0.16797 -1.24465 D40 -1.41740 0.00090 0.00000 0.09227 0.09214 -1.32526 D41 0.22841 0.00149 0.00000 0.14366 0.14283 0.37124 D42 2.68881 0.00211 0.00000 0.17614 0.17601 2.86482 D43 2.91510 0.00093 0.00000 0.09169 0.09229 3.00739 D44 -1.72228 0.00151 0.00000 0.14308 0.14297 -1.57931 D45 0.73812 0.00214 0.00000 0.17555 0.17615 0.91428 D46 -0.74748 -0.00054 0.00000 -0.09348 -0.09377 -0.84125 D47 -2.49277 -0.00088 0.00000 -0.11736 -0.11720 -2.60997 D48 1.24763 -0.00097 0.00000 -0.11859 -0.11853 1.12910 D49 1.51046 -0.00185 0.00000 -0.14106 -0.14069 1.36977 D50 -0.23483 -0.00219 0.00000 -0.16494 -0.16412 -0.39895 D51 -2.77762 -0.00228 0.00000 -0.16617 -0.16545 -2.94306 D52 -2.91213 -0.00098 0.00000 -0.09632 -0.09630 -3.00842 D53 1.62577 -0.00133 0.00000 -0.12020 -0.11972 1.50604 D54 -0.91702 -0.00142 0.00000 -0.12143 -0.12105 -1.03807 Item Value Threshold Converged? Maximum Force 0.013750 0.000450 NO RMS Force 0.002365 0.000300 NO Maximum Displacement 0.499431 0.001800 NO RMS Displacement 0.098363 0.001200 NO Predicted change in Energy=-6.678502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783227 -0.711749 -0.434742 2 6 0 0.817199 0.754433 -0.378143 3 6 0 2.025840 1.385862 0.098319 4 6 0 3.120596 0.646133 0.477110 5 6 0 3.075354 -0.785482 0.446057 6 6 0 1.939188 -1.437425 0.027430 7 6 0 -0.406580 -1.358827 -0.720788 8 6 0 -0.326411 1.492431 -0.597920 9 1 0 2.051554 2.474508 0.130384 10 1 0 4.036647 1.130056 0.812722 11 1 0 3.955192 -1.340700 0.767726 12 1 0 1.893279 -2.526047 0.018492 13 1 0 -1.116130 -1.040777 -1.480297 14 1 0 -1.111064 1.268131 -1.313887 15 16 0 -1.631446 -0.005535 0.716562 16 8 0 -2.900068 0.116788 0.062015 17 8 0 -1.435249 -0.192121 2.115235 18 1 0 -0.527523 -2.405916 -0.465082 19 1 0 -0.365451 2.531823 -0.284846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467667 0.000000 3 C 2.495639 1.444483 0.000000 4 C 2.852825 2.459436 1.374472 0.000000 5 C 2.456642 2.854804 2.436624 1.432666 0.000000 6 C 1.440990 2.495514 2.825506 2.437037 1.375192 7 C 1.384259 2.465950 3.757782 4.230343 3.716735 8 C 2.473122 1.378690 2.455441 3.708607 4.225018 9 H 3.475666 2.177358 1.089422 2.146165 3.431523 10 H 3.941213 3.453129 2.149222 1.089021 2.174354 11 H 3.450054 3.943298 3.406559 2.174515 1.088969 12 H 2.174698 3.475171 3.914968 3.432108 2.147016 13 H 2.192943 2.859245 4.272304 4.962555 4.620016 14 H 2.877700 2.204019 3.442144 4.636971 4.984057 15 S 2.766746 2.787794 3.961560 4.802491 4.778646 16 O 3.807873 3.797157 5.086889 6.058127 6.055348 17 O 3.419653 3.490905 4.305475 4.913435 4.846005 18 H 2.142239 3.435643 4.605938 4.848867 4.054221 19 H 3.444225 2.136932 2.679238 4.035955 4.835067 6 7 8 9 10 6 C 0.000000 7 C 2.463460 0.000000 8 C 3.756069 2.855030 0.000000 9 H 3.914900 4.632642 2.673877 0.000000 10 H 3.407049 5.318690 4.599729 2.492736 0.000000 11 H 2.149807 4.608803 5.312603 4.311132 2.472508 12 H 1.089626 2.682963 4.631971 5.004310 4.311835 13 H 3.430092 1.086954 2.796317 4.998574 6.043308 14 H 4.292225 2.783698 1.085633 3.680138 5.571397 15 S 3.908278 2.323289 2.382202 4.478695 5.781531 16 O 5.082830 3.001283 2.991926 5.484713 7.050411 17 O 4.158910 3.234562 3.380599 4.817503 5.778091 18 H 2.695405 1.084624 3.905792 5.552005 5.913336 19 H 4.600413 3.915213 1.086220 2.453083 4.748482 11 12 13 14 15 11 H 0.000000 12 H 2.493569 0.000000 13 H 5.555346 3.675450 0.000000 14 H 6.066801 5.019671 2.314903 0.000000 15 S 5.744198 4.389074 2.482633 2.452702 0.000000 16 O 7.043926 5.473814 2.626998 2.533620 1.432758 17 O 5.673788 4.574127 3.708086 3.741165 1.424638 18 H 4.769617 2.471550 1.800201 3.815706 2.894263 19 H 5.896805 5.547605 3.841366 1.792144 3.007283 16 17 18 19 16 O 0.000000 17 O 2.541030 0.000000 18 H 3.502975 3.518933 0.000000 19 H 3.518095 3.784802 4.943685 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672649 -0.668720 -0.655352 2 6 0 0.690722 0.793327 -0.528303 3 6 0 1.858028 1.407470 0.060558 4 6 0 2.929641 0.656031 0.480270 5 6 0 2.898264 -0.772742 0.379496 6 6 0 1.799385 -1.409746 -0.147612 7 6 0 -0.489026 -1.307357 -1.053882 8 6 0 -0.440703 1.535325 -0.793068 9 1 0 1.872630 2.493516 0.145002 10 1 0 3.816099 1.128047 0.901411 11 1 0 3.757982 -1.338225 0.735821 12 1 0 1.763024 -2.496953 -0.210425 13 1 0 -1.146410 -0.957371 -1.845605 14 1 0 -1.171654 1.341158 -1.571920 15 16 0 -1.822098 -0.029054 0.355563 16 8 0 -3.042912 0.117796 -0.379858 17 8 0 -1.722453 -0.280246 1.754337 18 1 0 -0.619036 -2.365881 -0.856312 19 1 0 -0.509902 2.558648 -0.435442 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0089757 0.6841765 0.6359001 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4317771440 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: "H:\Desktop\labs\year_3\Comp_TS\chele_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999083 0.040629 -0.008981 -0.010079 Ang= 4.91 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) = 0.638530198898E-02 A.U. after 18 cycles NFock= 17 Conv=0.75D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007263586 0.010801420 -0.002374697 2 6 -0.003604898 -0.009781302 -0.005141930 3 6 0.017367595 -0.007140241 0.007035278 4 6 -0.013218112 0.013270618 -0.004447772 5 6 -0.014203530 -0.012275592 -0.004895180 6 6 0.018327291 0.005070843 0.007353541 7 6 -0.000496436 0.003887606 0.006185225 8 6 -0.001754253 -0.002679708 0.005746597 9 1 0.000184077 -0.000140257 -0.000008141 10 1 -0.000184590 0.000126517 -0.000156753 11 1 -0.000186548 -0.000127643 -0.000190762 12 1 0.000356562 0.000111424 -0.000270349 13 1 0.001119526 0.001112527 0.000460015 14 1 0.002295281 -0.001253096 -0.001056043 15 16 -0.002684289 -0.000159640 -0.006792030 16 8 0.001041562 -0.000427751 0.000870196 17 8 0.004198703 0.000509897 -0.000489199 18 1 -0.000374246 -0.000746156 -0.001367450 19 1 -0.000920110 -0.000159467 -0.000460546 ------------------------------------------------------------------- Cartesian Forces: Max 0.018327291 RMS 0.006011862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016943654 RMS 0.002736791 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05777 -0.00194 0.00461 0.01126 0.01129 Eigenvalues --- 0.01234 0.01340 0.01571 0.01758 0.02246 Eigenvalues --- 0.02375 0.02652 0.02746 0.02900 0.02975 Eigenvalues --- 0.03404 0.03505 0.03594 0.04519 0.04563 Eigenvalues --- 0.04881 0.05215 0.05633 0.06468 0.09722 Eigenvalues --- 0.10260 0.10852 0.10908 0.11306 0.11545 Eigenvalues --- 0.15009 0.15356 0.16156 0.25259 0.25648 Eigenvalues --- 0.25785 0.26169 0.26684 0.27022 0.27160 Eigenvalues --- 0.27844 0.28125 0.37217 0.39723 0.46651 Eigenvalues --- 0.49852 0.51273 0.51977 0.53420 0.54233 Eigenvalues --- 0.68678 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.67808 -0.49099 -0.22896 -0.22291 0.16997 D12 D9 A28 D13 D10 1 0.15395 0.14937 0.14788 0.09466 0.09008 RFO step: Lambda0=2.377749183D-04 Lambda=-8.47487516D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.785 Iteration 1 RMS(Cart)= 0.11199860 RMS(Int)= 0.00985335 Iteration 2 RMS(Cart)= 0.01061771 RMS(Int)= 0.00132321 Iteration 3 RMS(Cart)= 0.00012430 RMS(Int)= 0.00131735 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00131735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77349 -0.00910 0.00000 -0.05623 -0.05729 2.71620 R2 2.72308 0.00547 0.00000 0.05536 0.05519 2.77827 R3 2.61587 -0.00247 0.00000 -0.01549 -0.01502 2.60085 R4 2.72968 0.00474 0.00000 0.04775 0.04747 2.77715 R5 2.60535 -0.00090 0.00000 -0.00606 -0.00714 2.59821 R6 2.59738 -0.01673 0.00000 -0.07247 -0.07229 2.52509 R7 2.05871 -0.00014 0.00000 0.00064 0.00064 2.05935 R8 2.70735 0.00473 0.00000 0.05220 0.05267 2.76001 R9 2.05795 -0.00015 0.00000 0.00182 0.00182 2.05978 R10 2.59874 -0.01694 0.00000 -0.07337 -0.07307 2.52566 R11 2.05785 -0.00014 0.00000 0.00200 0.00200 2.05985 R12 2.05910 -0.00012 0.00000 0.00060 0.00060 2.05969 R13 2.05405 -0.00073 0.00000 -0.00138 -0.00138 2.05266 R14 4.39038 -0.00520 0.00000 0.05187 0.05179 4.44217 R15 2.04964 0.00044 0.00000 -0.00275 -0.00275 2.04690 R16 2.05155 -0.00070 0.00000 0.00434 0.00434 2.05589 R17 4.50171 -0.00413 0.00000 -0.06009 -0.05930 4.44241 R18 2.05266 -0.00025 0.00000 -0.00599 -0.00599 2.04667 R19 2.70752 -0.00136 0.00000 -0.00787 -0.00787 2.69966 R20 2.69218 0.00003 0.00000 0.00023 0.00023 2.69240 A1 2.06252 -0.00100 0.00000 -0.00232 -0.00264 2.05988 A2 2.08845 0.00131 0.00000 -0.00351 -0.00540 2.08305 A3 2.11809 -0.00033 0.00000 0.00245 0.00449 2.12258 A4 2.05870 -0.00084 0.00000 0.00587 0.00658 2.06528 A5 2.10528 -0.00031 0.00000 -0.02595 -0.02925 2.07604 A6 2.10906 0.00109 0.00000 0.01674 0.01902 2.12809 A7 2.12010 0.00015 0.00000 -0.00689 -0.00756 2.11253 A8 2.05588 0.00010 0.00000 -0.01682 -0.01649 2.03938 A9 2.10702 -0.00025 0.00000 0.02369 0.02403 2.13106 A10 2.10212 0.00082 0.00000 0.00425 0.00429 2.10640 A11 2.11269 -0.00063 0.00000 0.01710 0.01708 2.12978 A12 2.06836 -0.00019 0.00000 -0.02134 -0.02136 2.04699 A13 2.10182 0.00079 0.00000 0.00522 0.00538 2.10720 A14 2.06868 -0.00015 0.00000 -0.02194 -0.02202 2.04665 A15 2.11266 -0.00063 0.00000 0.01672 0.01664 2.12930 A16 2.11959 0.00009 0.00000 -0.00474 -0.00522 2.11437 A17 2.05635 0.00019 0.00000 -0.01744 -0.01721 2.03915 A18 2.10708 -0.00028 0.00000 0.02229 0.02252 2.12960 A19 2.17572 -0.00054 0.00000 -0.02304 -0.02439 2.15133 A20 1.62384 0.00049 0.00000 -0.04466 -0.04523 1.57862 A21 2.09255 0.00010 0.00000 0.03241 0.03280 2.12535 A22 1.48840 -0.00046 0.00000 -0.02152 -0.02263 1.46577 A23 1.95457 0.00022 0.00000 0.00320 0.00345 1.95802 A24 1.93659 0.00041 0.00000 0.02897 0.02985 1.96643 A25 2.20689 -0.00124 0.00000 -0.05807 -0.05901 2.14788 A26 1.60066 0.00039 0.00000 -0.02575 -0.02768 1.57298 A27 2.08987 0.00060 0.00000 0.03895 0.03963 2.12950 A28 1.40812 0.00035 0.00000 0.05999 0.06235 1.47047 A29 1.94100 0.00040 0.00000 0.01404 0.01457 1.95557 A30 2.00752 -0.00045 0.00000 -0.03617 -0.03532 1.97221 A31 1.30371 -0.00082 0.00000 -0.03600 -0.03964 1.26407 A32 1.80689 0.00051 0.00000 0.05361 0.05507 1.86196 A33 2.04710 -0.00083 0.00000 -0.03789 -0.04579 2.00132 A34 1.75107 0.00120 0.00000 0.11376 0.11433 1.86540 A35 2.15154 -0.00200 0.00000 -0.13006 -0.13196 2.01958 A36 2.19154 0.00123 0.00000 0.02554 0.02824 2.21978 D1 0.03396 -0.00044 0.00000 -0.03707 -0.03660 -0.00264 D2 -2.95639 -0.00012 0.00000 -0.01388 -0.01374 -2.97013 D3 2.99830 -0.00057 0.00000 -0.05788 -0.05691 2.94139 D4 0.00795 -0.00025 0.00000 -0.03470 -0.03406 -0.02611 D5 -0.05908 0.00028 0.00000 0.03360 0.03322 -0.02586 D6 3.10164 0.00033 0.00000 0.02687 0.02683 3.12848 D7 -3.02026 0.00025 0.00000 0.05543 0.05509 -2.96516 D8 0.14046 0.00029 0.00000 0.04870 0.04871 0.18917 D9 0.73202 -0.00002 0.00000 -0.08993 -0.08947 0.64254 D10 -0.77525 0.00020 0.00000 -0.03277 -0.03246 -0.80771 D11 -2.80576 -0.00065 0.00000 -0.04897 -0.04871 -2.85447 D12 -2.59262 -0.00022 0.00000 -0.11195 -0.11133 -2.70395 D13 2.18330 0.00000 0.00000 -0.05479 -0.05432 2.12898 D14 0.15279 -0.00085 0.00000 -0.07098 -0.07057 0.08222 D15 0.01088 0.00028 0.00000 0.01986 0.01983 0.03072 D16 3.13175 0.00015 0.00000 0.01873 0.01898 -3.13245 D17 3.00089 -0.00017 0.00000 -0.00725 -0.00815 2.99274 D18 -0.16143 -0.00029 0.00000 -0.00838 -0.00900 -0.17043 D19 -0.64976 -0.00100 0.00000 0.03663 0.03748 -0.61228 D20 0.74069 -0.00015 0.00000 0.09834 0.09946 0.84015 D21 2.84021 -0.00021 0.00000 0.05147 0.05116 2.89136 D22 2.64747 -0.00050 0.00000 0.06157 0.06248 2.70995 D23 -2.24527 0.00035 0.00000 0.12328 0.12446 -2.12081 D24 -0.14575 0.00029 0.00000 0.07641 0.07616 -0.06959 D25 -0.03293 -0.00009 0.00000 0.00216 0.00215 -0.03078 D26 3.11578 -0.00017 0.00000 0.00047 0.00065 3.11643 D27 3.12999 0.00003 0.00000 0.00381 0.00355 3.13354 D28 -0.00449 -0.00005 0.00000 0.00213 0.00205 -0.00244 D29 0.00839 -0.00008 0.00000 -0.00718 -0.00687 0.00152 D30 -3.12501 -0.00013 0.00000 -0.00737 -0.00714 -3.13214 D31 -3.14013 -0.00001 0.00000 -0.00538 -0.00529 3.13776 D32 0.00965 -0.00006 0.00000 -0.00558 -0.00556 0.00409 D33 0.03860 -0.00002 0.00000 -0.01153 -0.01138 0.02722 D34 -3.12268 -0.00006 0.00000 -0.00505 -0.00511 -3.12778 D35 -3.11139 0.00003 0.00000 -0.01151 -0.01129 -3.12269 D36 0.01052 -0.00001 0.00000 -0.00504 -0.00502 0.00550 D37 0.84847 -0.00104 0.00000 0.06264 0.06376 0.91222 D38 2.54496 -0.00007 0.00000 0.16229 0.16299 2.70795 D39 -1.24465 0.00156 0.00000 0.22406 0.22277 -1.02188 D40 -1.32526 -0.00047 0.00000 0.08309 0.08347 -1.24178 D41 0.37124 0.00050 0.00000 0.18273 0.18271 0.55395 D42 2.86482 0.00213 0.00000 0.24450 0.24249 3.10731 D43 3.00739 -0.00055 0.00000 0.08596 0.08693 3.09432 D44 -1.57931 0.00042 0.00000 0.18561 0.18617 -1.39314 D45 0.91428 0.00204 0.00000 0.24738 0.24594 1.16022 D46 -0.84125 0.00074 0.00000 -0.08143 -0.08230 -0.92354 D47 -2.60997 0.00061 0.00000 -0.10515 -0.10473 -2.71470 D48 1.12910 -0.00070 0.00000 -0.14565 -0.14197 0.98713 D49 1.36977 -0.00062 0.00000 -0.14089 -0.14240 1.22737 D50 -0.39895 -0.00076 0.00000 -0.16460 -0.16483 -0.56378 D51 -2.94306 -0.00206 0.00000 -0.20511 -0.20208 3.13804 D52 -3.00842 -0.00002 0.00000 -0.09875 -0.10071 -3.10913 D53 1.50604 -0.00016 0.00000 -0.12247 -0.12315 1.38290 D54 -1.03807 -0.00146 0.00000 -0.16297 -0.16039 -1.19846 Item Value Threshold Converged? Maximum Force 0.016944 0.000450 NO RMS Force 0.002737 0.000300 NO Maximum Displacement 0.708610 0.001800 NO RMS Displacement 0.117303 0.001200 NO Predicted change in Energy=-6.660744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775419 -0.698456 -0.488550 2 6 0 0.810440 0.736754 -0.418411 3 6 0 2.005470 1.378436 0.147169 4 6 0 3.050271 0.651737 0.554330 5 6 0 3.016940 -0.806683 0.483132 6 6 0 1.941924 -1.442935 0.007930 7 6 0 -0.410089 -1.330518 -0.787386 8 6 0 -0.338401 1.444200 -0.683122 9 1 0 2.002667 2.467062 0.196829 10 1 0 3.953582 1.111924 0.954741 11 1 0 3.896089 -1.344195 0.838570 12 1 0 1.889578 -2.530437 -0.042829 13 1 0 -1.133745 -0.935983 -1.494875 14 1 0 -1.069821 1.132183 -1.425591 15 16 0 -1.546303 0.030990 0.755689 16 8 0 -2.910545 0.078069 0.334368 17 8 0 -1.060268 -0.051779 2.092423 18 1 0 -0.556460 -2.387068 -0.598871 19 1 0 -0.438595 2.492285 -0.429200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437349 0.000000 3 C 2.496126 1.469604 0.000000 4 C 2.843514 2.443419 1.336219 0.000000 5 C 2.445464 2.839651 2.431190 1.460537 0.000000 6 C 1.470195 2.492602 2.825519 2.432002 1.336523 7 C 1.376312 2.428878 3.747900 4.207568 3.692309 8 C 2.422690 1.374913 2.487456 3.693560 4.205346 9 H 3.463580 2.189496 1.089762 2.126191 3.439204 10 H 3.932084 3.450455 2.125639 1.089987 2.186496 11 H 3.452073 3.928305 3.386029 2.186308 1.090027 12 H 2.190016 3.461233 3.915203 3.439482 2.125772 13 H 2.171179 2.781488 4.231727 4.922000 4.599719 14 H 2.763005 2.169368 3.462894 4.596311 4.909587 15 S 2.733242 2.725959 3.847206 4.642668 4.647490 16 O 3.855713 3.853087 5.088537 5.992396 5.994998 17 O 3.232547 3.228874 3.902343 4.444907 4.447845 18 H 2.153481 3.414564 4.615093 4.855174 4.054323 19 H 3.414408 2.154552 2.747056 4.065358 4.863770 6 7 8 9 10 6 C 0.000000 7 C 2.485383 0.000000 8 C 3.743392 2.777602 0.000000 9 H 3.915028 4.605615 2.702065 0.000000 10 H 3.386816 5.295484 4.605878 2.493371 0.000000 11 H 2.125670 4.602944 5.293543 4.303784 2.459537 12 H 1.089944 2.698636 4.601261 5.004520 4.303725 13 H 3.460515 1.086221 2.637572 4.927439 6.006283 14 H 4.213885 2.628203 1.087930 3.722141 5.558864 15 S 3.859964 2.350695 2.350823 4.340732 5.608634 16 O 5.095731 3.081353 3.085049 5.464967 6.969215 17 O 3.910702 3.217330 3.234610 4.395385 5.271359 18 H 2.738890 1.083171 3.838393 5.544804 5.915837 19 H 4.619947 3.839653 1.083050 2.520378 4.807484 11 12 13 14 15 11 H 0.000000 12 H 2.492012 0.000000 13 H 5.559752 3.713651 0.000000 14 H 5.993258 4.907633 2.070313 0.000000 15 S 5.614057 4.359336 2.484004 2.489507 0.000000 16 O 6.971896 5.476109 2.744349 2.756244 1.428596 17 O 5.273326 4.405070 3.695392 3.711911 1.424759 18 H 4.793643 2.512536 1.800481 3.651320 2.943064 19 H 5.925817 5.549541 3.656764 1.800311 2.947703 16 17 18 19 16 O 0.000000 17 O 2.555610 0.000000 18 H 3.534056 3.598675 0.000000 19 H 3.538646 3.635564 4.883725 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644840 -0.719839 -0.669245 2 6 0 0.643157 0.717500 -0.664037 3 6 0 1.782734 1.414059 -0.050927 4 6 0 2.813551 0.733124 0.458213 5 6 0 2.817506 -0.727399 0.453145 6 6 0 1.791419 -1.411424 -0.062169 7 6 0 -0.503458 -1.394519 -1.016309 8 6 0 -0.500624 1.383002 -1.037208 9 1 0 1.752404 2.503398 -0.052456 10 1 0 3.677326 1.233603 0.895801 11 1 0 3.682379 -1.225924 0.890896 12 1 0 1.766788 -2.501084 -0.065450 13 1 0 -1.186291 -1.050727 -1.787946 14 1 0 -1.173146 1.019413 -1.811229 15 16 0 -1.771206 0.006033 0.382633 16 8 0 -3.104605 -0.000460 -0.130097 17 8 0 -1.374796 -0.004037 1.751098 18 1 0 -0.638716 -2.444854 -0.788795 19 1 0 -0.640987 2.438605 -0.839723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9943235 0.7128991 0.6702995 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7163265475 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: "H:\Desktop\labs\year_3\Comp_TS\chele_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998527 0.052085 -0.014233 -0.005351 Ang= 6.22 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) = 0.572582030179E-02 A.U. after 18 cycles NFock= 17 Conv=0.54D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006324147 -0.017661451 0.002786587 2 6 0.007200533 0.016230704 0.001202731 3 6 -0.021041119 0.008462228 -0.009668972 4 6 0.016259988 -0.015625174 0.006194720 5 6 0.016605973 0.014018633 0.007597545 6 6 -0.021267028 -0.006650925 -0.009748215 7 6 -0.000372970 -0.001170867 0.002354603 8 6 -0.001379186 0.002290432 0.002086715 9 1 -0.000523807 0.000278749 -0.000047938 10 1 0.000369206 -0.000315318 0.000298189 11 1 0.000434241 0.000266488 0.000175083 12 1 -0.000432442 -0.000190982 -0.000335739 13 1 -0.000691602 -0.001109258 -0.000719514 14 1 -0.000354578 0.001422572 -0.000117025 15 16 -0.005117862 -0.000458171 -0.001958892 16 8 0.001404514 0.000156397 -0.000037028 17 8 0.001493398 0.000257060 0.000021017 18 1 0.000630773 -0.000130797 -0.000390399 19 1 0.000457820 -0.000070320 0.000306533 ------------------------------------------------------------------- Cartesian Forces: Max 0.021267028 RMS 0.007269700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021219542 RMS 0.003405948 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05746 0.00042 0.00493 0.01124 0.01127 Eigenvalues --- 0.01231 0.01330 0.01582 0.01752 0.02244 Eigenvalues --- 0.02373 0.02651 0.02739 0.02895 0.02974 Eigenvalues --- 0.03373 0.03438 0.03593 0.04516 0.04555 Eigenvalues --- 0.04892 0.05199 0.05600 0.06451 0.09839 Eigenvalues --- 0.10185 0.10892 0.10909 0.11340 0.11507 Eigenvalues --- 0.14983 0.15367 0.16058 0.25638 0.25775 Eigenvalues --- 0.26131 0.26161 0.26917 0.27049 0.27541 Eigenvalues --- 0.28125 0.28379 0.36832 0.39728 0.46597 Eigenvalues --- 0.49853 0.51272 0.51888 0.53409 0.54233 Eigenvalues --- 0.69361 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 0.68025 0.49092 0.22638 0.22213 -0.16662 D12 A28 D9 D13 D10 1 -0.15386 -0.15195 -0.15030 -0.09879 -0.09524 RFO step: Lambda0=5.669039462D-05 Lambda=-4.91480104D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03275027 RMS(Int)= 0.00142361 Iteration 2 RMS(Cart)= 0.00127885 RMS(Int)= 0.00045150 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00045150 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71620 0.01486 0.00000 0.06719 0.06689 2.78309 R2 2.77827 -0.00601 0.00000 -0.04570 -0.04573 2.73253 R3 2.60085 0.00139 0.00000 -0.00117 -0.00116 2.59969 R4 2.77715 -0.00607 0.00000 -0.04632 -0.04632 2.73083 R5 2.59821 0.00211 0.00000 0.00531 0.00506 2.60327 R6 2.52509 0.02122 0.00000 0.06180 0.06184 2.58692 R7 2.05935 0.00028 0.00000 -0.00039 -0.00039 2.05896 R8 2.76001 -0.00483 0.00000 -0.04313 -0.04309 2.71692 R9 2.05978 0.00028 0.00000 -0.00137 -0.00137 2.05841 R10 2.52566 0.02076 0.00000 0.06044 0.06045 2.58611 R11 2.05985 0.00028 0.00000 -0.00133 -0.00133 2.05853 R12 2.05969 0.00023 0.00000 -0.00077 -0.00077 2.05892 R13 2.05266 0.00053 0.00000 0.00365 0.00365 2.05632 R14 4.44217 0.00147 0.00000 0.02247 0.02254 4.46471 R15 2.04690 -0.00003 0.00000 -0.00190 -0.00190 2.04500 R16 2.05589 -0.00009 0.00000 -0.00022 -0.00022 2.05567 R17 4.44241 0.00142 0.00000 0.05421 0.05444 4.49685 R18 2.04667 -0.00004 0.00000 -0.00200 -0.00200 2.04467 R19 2.69966 -0.00133 0.00000 -0.00755 -0.00755 2.69211 R20 2.69240 0.00051 0.00000 0.00016 0.00016 2.69256 A1 2.05988 0.00108 0.00000 -0.00015 -0.00018 2.05970 A2 2.08305 -0.00078 0.00000 -0.00468 -0.00484 2.07821 A3 2.12258 -0.00035 0.00000 0.00613 0.00632 2.12890 A4 2.06528 0.00049 0.00000 -0.00572 -0.00575 2.05954 A5 2.07604 -0.00004 0.00000 -0.00301 -0.00363 2.07241 A6 2.12809 -0.00058 0.00000 0.00259 0.00256 2.13065 A7 2.11253 0.00011 0.00000 0.00631 0.00629 2.11882 A8 2.03938 -0.00057 0.00000 0.01037 0.01037 2.04975 A9 2.13106 0.00047 0.00000 -0.01657 -0.01657 2.11449 A10 2.10640 -0.00080 0.00000 -0.00192 -0.00189 2.10451 A11 2.12978 0.00089 0.00000 -0.01209 -0.01211 2.11767 A12 2.04699 -0.00009 0.00000 0.01399 0.01397 2.06097 A13 2.10720 -0.00087 0.00000 -0.00262 -0.00262 2.10458 A14 2.04665 -0.00004 0.00000 0.01433 0.01433 2.06098 A15 2.12930 0.00091 0.00000 -0.01169 -0.01170 2.11760 A16 2.11437 -0.00001 0.00000 0.00431 0.00423 2.11860 A17 2.03915 -0.00053 0.00000 0.01114 0.01117 2.05032 A18 2.12960 0.00054 0.00000 -0.01548 -0.01544 2.11416 A19 2.15133 0.00058 0.00000 -0.01082 -0.01071 2.14062 A20 1.57862 0.00028 0.00000 0.01235 0.01241 1.59103 A21 2.12535 -0.00060 0.00000 0.01352 0.01300 2.13836 A22 1.46577 -0.00078 0.00000 -0.02354 -0.02347 1.44230 A23 1.95802 -0.00023 0.00000 -0.00788 -0.00765 1.95037 A24 1.96643 0.00141 0.00000 0.02128 0.02073 1.98716 A25 2.14788 0.00038 0.00000 -0.00867 -0.00884 2.13905 A26 1.57298 0.00001 0.00000 0.01449 0.01479 1.58777 A27 2.12950 -0.00028 0.00000 0.00909 0.00919 2.13869 A28 1.47047 -0.00089 0.00000 0.00189 0.00213 1.47260 A29 1.95557 -0.00020 0.00000 -0.00418 -0.00422 1.95135 A30 1.97221 0.00128 0.00000 -0.00959 -0.01007 1.96214 A31 1.26407 0.00362 0.00000 0.00157 0.00101 1.26508 A32 1.86196 0.00016 0.00000 0.04172 0.04088 1.90285 A33 2.00132 -0.00213 0.00000 -0.05338 -0.05545 1.94586 A34 1.86540 -0.00022 0.00000 0.07467 0.07412 1.93952 A35 2.01958 -0.00200 0.00000 -0.09722 -0.09838 1.92121 A36 2.21978 0.00144 0.00000 0.02496 0.02669 2.24647 D1 -0.00264 -0.00007 0.00000 -0.01557 -0.01550 -0.01814 D2 -2.97013 0.00077 0.00000 0.02261 0.02241 -2.94772 D3 2.94139 -0.00042 0.00000 -0.00763 -0.00744 2.93395 D4 -0.02611 0.00042 0.00000 0.03055 0.03047 0.00437 D5 -0.02586 -0.00006 0.00000 0.01631 0.01626 -0.00960 D6 3.12848 -0.00006 0.00000 0.01934 0.01933 -3.13538 D7 -2.96516 0.00034 0.00000 0.00949 0.00931 -2.95586 D8 0.18917 0.00035 0.00000 0.01252 0.01238 0.20154 D9 0.64254 0.00110 0.00000 -0.03316 -0.03322 0.60933 D10 -0.80771 0.00189 0.00000 -0.01388 -0.01405 -0.82176 D11 -2.85447 0.00017 0.00000 -0.05297 -0.05321 -2.90768 D12 -2.70395 0.00090 0.00000 -0.02572 -0.02565 -2.72960 D13 2.12898 0.00169 0.00000 -0.00644 -0.00648 2.12250 D14 0.08222 -0.00003 0.00000 -0.04553 -0.04564 0.03658 D15 0.03072 0.00014 0.00000 0.00697 0.00683 0.03755 D16 -3.13245 0.00034 0.00000 0.01232 0.01226 -3.12020 D17 2.99274 -0.00066 0.00000 -0.03303 -0.03310 2.95964 D18 -0.17043 -0.00046 0.00000 -0.02768 -0.02768 -0.19811 D19 -0.61228 -0.00135 0.00000 -0.04433 -0.04419 -0.65646 D20 0.84015 -0.00244 0.00000 -0.03191 -0.03152 0.80863 D21 2.89136 -0.00096 0.00000 -0.03043 -0.03017 2.86120 D22 2.70995 -0.00059 0.00000 -0.00382 -0.00376 2.70619 D23 -2.12081 -0.00168 0.00000 0.00859 0.00891 -2.11190 D24 -0.06959 -0.00020 0.00000 0.01007 0.01026 -0.05934 D25 -0.03078 -0.00007 0.00000 0.00190 0.00185 -0.02892 D26 3.11643 0.00008 0.00000 0.00547 0.00540 3.12183 D27 3.13354 -0.00027 0.00000 -0.00410 -0.00412 3.12942 D28 -0.00244 -0.00011 0.00000 -0.00052 -0.00057 -0.00301 D29 0.00152 -0.00004 0.00000 -0.00169 -0.00171 -0.00019 D30 -3.13214 0.00004 0.00000 -0.00370 -0.00376 -3.13590 D31 3.13776 -0.00019 0.00000 -0.00518 -0.00522 3.13254 D32 0.00409 -0.00011 0.00000 -0.00719 -0.00727 -0.00318 D33 0.02722 0.00008 0.00000 -0.00770 -0.00779 0.01943 D34 -3.12778 0.00007 0.00000 -0.01068 -0.01077 -3.13855 D35 -3.12269 -0.00001 0.00000 -0.00548 -0.00555 -3.12823 D36 0.00550 -0.00002 0.00000 -0.00846 -0.00853 -0.00303 D37 0.91222 -0.00032 0.00000 -0.00151 -0.00130 0.91092 D38 2.70795 0.00025 0.00000 0.06844 0.06900 2.77695 D39 -1.02188 0.00022 0.00000 0.09731 0.09627 -0.92561 D40 -1.24178 -0.00091 0.00000 0.00947 0.00973 -1.23205 D41 0.55395 -0.00034 0.00000 0.07942 0.08003 0.63398 D42 3.10731 -0.00038 0.00000 0.10828 0.10730 -3.06858 D43 3.09432 -0.00042 0.00000 0.02651 0.02699 3.12130 D44 -1.39314 0.00015 0.00000 0.09646 0.09729 -1.29585 D45 1.16022 0.00012 0.00000 0.12532 0.12456 1.28478 D46 -0.92354 0.00086 0.00000 0.01292 0.01279 -0.91075 D47 -2.71470 -0.00024 0.00000 -0.01319 -0.01387 -2.72857 D48 0.98713 0.00025 0.00000 -0.03025 -0.02905 0.95808 D49 1.22737 0.00130 0.00000 0.00234 0.00212 1.22949 D50 -0.56378 0.00020 0.00000 -0.02377 -0.02454 -0.58832 D51 3.13804 0.00068 0.00000 -0.04083 -0.03972 3.09833 D52 -3.10913 0.00079 0.00000 -0.00199 -0.00216 -3.11130 D53 1.38290 -0.00031 0.00000 -0.02810 -0.02882 1.35407 D54 -1.19846 0.00017 0.00000 -0.04516 -0.04400 -1.24246 Item Value Threshold Converged? Maximum Force 0.021220 0.000450 NO RMS Force 0.003406 0.000300 NO Maximum Displacement 0.175331 0.001800 NO RMS Displacement 0.032793 0.001200 NO Predicted change in Energy=-2.735813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778919 -0.715864 -0.490643 2 6 0 0.821224 0.755341 -0.438243 3 6 0 1.993646 1.380593 0.129891 4 6 0 3.056813 0.637629 0.567706 5 6 0 3.020607 -0.798318 0.505839 6 6 0 1.922667 -1.446365 0.008463 7 6 0 -0.409358 -1.340137 -0.792007 8 6 0 -0.335399 1.460610 -0.688400 9 1 0 2.006560 2.468786 0.182847 10 1 0 3.947514 1.110889 0.979008 11 1 0 3.886761 -1.349340 0.870231 12 1 0 1.884532 -2.534155 -0.039957 13 1 0 -1.130933 -0.922674 -1.491389 14 1 0 -1.057727 1.152494 -1.441161 15 16 0 -1.571389 0.022402 0.749148 16 8 0 -2.955821 0.026874 0.413263 17 8 0 -0.967487 -0.016530 2.039096 18 1 0 -0.563801 -2.400645 -0.641820 19 1 0 -0.449176 2.503997 -0.425525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472746 0.000000 3 C 2.501151 1.445092 0.000000 4 C 2.853216 2.454312 1.368941 0.000000 5 C 2.454575 2.853495 2.437957 1.437734 0.000000 6 C 1.445993 2.502045 2.830455 2.437635 1.368510 7 C 1.375696 2.455709 3.745223 4.216007 3.707105 8 C 2.453131 1.377592 2.469910 3.709744 4.218025 9 H 3.478892 2.174090 1.089557 2.145760 3.436071 10 H 3.941687 3.450899 2.147403 1.089263 2.174423 11 H 3.451369 3.941992 3.403604 2.174484 1.089325 12 H 2.175243 3.479948 3.919950 3.435653 2.145156 13 H 2.166056 2.781324 4.206730 4.920531 4.608651 14 H 2.787027 2.166572 3.439639 4.607610 4.922325 15 S 2.757909 2.769782 3.864924 4.672437 4.671103 16 O 3.913693 3.939771 5.139074 6.045547 6.033838 17 O 3.152552 3.151584 3.790162 4.334501 4.343612 18 H 2.159684 3.452533 4.629669 4.878822 4.090544 19 H 3.446733 2.161453 2.745525 4.094117 4.879766 6 7 8 9 10 6 C 0.000000 7 C 2.467869 0.000000 8 C 3.746329 2.803638 0.000000 9 H 3.919930 4.614639 2.694487 0.000000 10 H 3.403162 5.303429 4.609328 2.499012 0.000000 11 H 2.147026 4.606490 5.305825 4.311118 2.463382 12 H 1.089535 2.693174 4.615920 5.009387 4.310514 13 H 3.442133 1.088155 2.637746 4.914155 6.002405 14 H 4.211678 2.656124 1.087815 3.709431 5.559802 15 S 3.861906 2.362623 2.379633 4.371179 5.629914 16 O 5.112137 3.131433 3.183688 5.535454 7.010791 17 O 3.810629 3.174680 3.165551 4.297373 5.152873 18 H 2.741540 1.082167 3.868285 5.567602 5.942215 19 H 4.628104 3.861770 1.081992 2.530216 4.821239 11 12 13 14 15 11 H 0.000000 12 H 2.498229 0.000000 13 H 5.562063 3.714372 0.000000 14 H 6.004138 4.920533 2.077066 0.000000 15 S 5.629186 4.370591 2.471270 2.517620 0.000000 16 O 6.994549 5.494843 2.803490 2.882477 1.424602 17 O 5.167819 4.335311 3.648580 3.672459 1.424844 18 H 4.816538 2.524757 1.796610 3.675283 2.970048 19 H 5.943697 5.565774 3.652798 1.796778 2.966063 16 17 18 19 16 O 0.000000 17 O 2.568791 0.000000 18 H 3.567606 3.610302 0.000000 19 H 3.622565 3.563153 4.910747 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644628 -0.739414 -0.669902 2 6 0 0.657754 0.733170 -0.687354 3 6 0 1.779420 1.408979 -0.076258 4 6 0 2.824464 0.709935 0.465240 5 6 0 2.817428 -0.727767 0.471914 6 6 0 1.765843 -1.421411 -0.062731 7 6 0 -0.510323 -1.401773 -1.016177 8 6 0 -0.492151 1.401648 -1.045985 9 1 0 1.769864 2.498494 -0.076201 10 1 0 3.677965 1.220631 0.909334 11 1 0 3.667367 -1.242712 0.918081 12 1 0 1.749931 -2.510826 -0.059914 13 1 0 -1.191774 -1.033298 -1.780332 14 1 0 -1.158208 1.042956 -1.827681 15 16 0 -1.794260 0.008913 0.377903 16 8 0 -3.153623 -0.031255 -0.046373 17 8 0 -1.275445 0.044365 1.704460 18 1 0 -0.655743 -2.456810 -0.824251 19 1 0 -0.641056 2.453881 -0.842664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9970630 0.7117944 0.6663965 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3815485282 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: "H:\Desktop\labs\year_3\Comp_TS\chele_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003342 -0.003235 0.001501 Ang= 0.56 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) = 0.519745702150E-02 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003911896 0.007803886 -0.001060840 2 6 -0.008198838 -0.007572071 0.000953369 3 6 0.014563551 -0.004316647 0.005047575 4 6 -0.010024795 0.011009883 -0.003709796 5 6 -0.010079565 -0.009892834 -0.004954160 6 6 0.014146452 0.003262238 0.005373165 7 6 0.000070569 0.002199016 -0.002406537 8 6 0.001134065 -0.002336355 -0.002216719 9 1 0.000426273 -0.000065583 0.000115118 10 1 -0.000303696 0.000348794 -0.000130807 11 1 -0.000296852 -0.000298838 -0.000173008 12 1 0.000244813 0.000058367 0.000312791 13 1 -0.000282067 -0.001710747 -0.000443104 14 1 -0.000746447 0.000683926 0.001267775 15 16 0.002202181 0.000561784 -0.000359817 16 8 0.000398834 0.000322401 -0.000523572 17 8 -0.001398812 -0.000143363 0.000724807 18 1 0.000769544 0.000261891 0.001481556 19 1 0.001286684 -0.000175750 0.000702203 ------------------------------------------------------------------- Cartesian Forces: Max 0.014563551 RMS 0.004589115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013030326 RMS 0.002060659 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05793 -0.00116 0.00483 0.01123 0.01132 Eigenvalues --- 0.01232 0.01332 0.01588 0.01758 0.02244 Eigenvalues --- 0.02324 0.02653 0.02746 0.02906 0.02980 Eigenvalues --- 0.03424 0.03434 0.03575 0.04549 0.04559 Eigenvalues --- 0.04904 0.05176 0.05598 0.06479 0.09909 Eigenvalues --- 0.10391 0.10898 0.10908 0.11397 0.11502 Eigenvalues --- 0.14958 0.15383 0.16000 0.25642 0.25779 Eigenvalues --- 0.26160 0.26314 0.26949 0.27080 0.27692 Eigenvalues --- 0.28126 0.31375 0.36933 0.39925 0.47333 Eigenvalues --- 0.49853 0.51273 0.51887 0.53402 0.54231 Eigenvalues --- 0.70517 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.68093 -0.49230 -0.22505 -0.21696 0.16762 D12 D9 A28 D13 D10 1 0.15579 0.15459 0.15045 0.09996 0.09875 RFO step: Lambda0=6.631729055D-06 Lambda=-2.61771400D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.08669541 RMS(Int)= 0.01386217 Iteration 2 RMS(Cart)= 0.01414220 RMS(Int)= 0.00137096 Iteration 3 RMS(Cart)= 0.00027507 RMS(Int)= 0.00134410 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00134410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78309 -0.00595 0.00000 -0.00730 -0.00850 2.77458 R2 2.73253 0.00464 0.00000 0.00570 0.00563 2.73816 R3 2.59969 -0.00066 0.00000 0.00634 0.00600 2.60569 R4 2.73083 0.00509 0.00000 0.00666 0.00661 2.73744 R5 2.60327 -0.00238 0.00000 -0.00560 -0.00638 2.59689 R6 2.58692 -0.01303 0.00000 -0.00299 -0.00293 2.58399 R7 2.05896 -0.00005 0.00000 -0.00009 -0.00009 2.05887 R8 2.71692 0.00472 0.00000 0.00152 0.00166 2.71858 R9 2.05841 -0.00015 0.00000 0.00005 0.00005 2.05846 R10 2.58611 -0.01260 0.00000 -0.00126 -0.00118 2.58492 R11 2.05853 -0.00014 0.00000 0.00001 0.00001 2.05854 R12 2.05892 -0.00008 0.00000 0.00031 0.00031 2.05924 R13 2.05632 -0.00018 0.00000 -0.00278 -0.00278 2.05353 R14 4.46471 -0.00010 0.00000 -0.05763 -0.05755 4.40716 R15 2.04500 -0.00016 0.00000 0.00616 0.00616 2.05116 R16 2.05567 -0.00058 0.00000 0.00082 0.00082 2.05649 R17 4.49685 -0.00154 0.00000 0.03744 0.03867 4.53552 R18 2.04467 -0.00013 0.00000 0.00062 0.00062 2.04529 R19 2.69211 -0.00026 0.00000 0.00860 0.00860 2.70071 R20 2.69256 0.00007 0.00000 -0.00114 -0.00114 2.69142 A1 2.05970 -0.00068 0.00000 -0.00445 -0.00437 2.05533 A2 2.07821 0.00002 0.00000 0.02052 0.01866 2.09687 A3 2.12890 0.00074 0.00000 -0.02214 -0.02089 2.10802 A4 2.05954 -0.00074 0.00000 0.00243 0.00276 2.06230 A5 2.07241 0.00106 0.00000 0.01780 0.01538 2.08780 A6 2.13065 -0.00017 0.00000 -0.00951 -0.00882 2.12182 A7 2.11882 -0.00006 0.00000 0.00069 0.00040 2.11923 A8 2.04975 0.00048 0.00000 -0.00362 -0.00351 2.04624 A9 2.11449 -0.00042 0.00000 0.00275 0.00287 2.11736 A10 2.10451 0.00078 0.00000 -0.00194 -0.00204 2.10247 A11 2.11767 -0.00086 0.00000 0.00447 0.00452 2.12219 A12 2.06097 0.00008 0.00000 -0.00251 -0.00246 2.05851 A13 2.10458 0.00080 0.00000 -0.00074 -0.00083 2.10375 A14 2.06098 0.00005 0.00000 -0.00295 -0.00291 2.05807 A15 2.11760 -0.00084 0.00000 0.00366 0.00369 2.12130 A16 2.11860 -0.00009 0.00000 0.00341 0.00309 2.12169 A17 2.05032 0.00040 0.00000 -0.00375 -0.00359 2.04673 A18 2.11416 -0.00032 0.00000 0.00037 0.00053 2.11469 A19 2.14062 0.00040 0.00000 0.02562 0.02515 2.16577 A20 1.59103 -0.00042 0.00000 0.03587 0.03528 1.62631 A21 2.13836 -0.00013 0.00000 -0.03920 -0.03910 2.09926 A22 1.44230 0.00095 0.00000 0.01424 0.01361 1.45590 A23 1.95037 -0.00025 0.00000 0.01201 0.01237 1.96274 A24 1.98716 -0.00037 0.00000 -0.03775 -0.03744 1.94972 A25 2.13905 0.00052 0.00000 0.01350 0.01216 2.15120 A26 1.58777 -0.00013 0.00000 -0.00470 -0.00428 1.58349 A27 2.13869 -0.00047 0.00000 -0.00436 -0.00447 2.13422 A28 1.47260 -0.00013 0.00000 -0.06540 -0.06429 1.40830 A29 1.95135 0.00010 0.00000 -0.00119 -0.00014 1.95121 A30 1.96214 0.00002 0.00000 0.04840 0.04755 2.00969 A31 1.26508 -0.00110 0.00000 0.02533 0.02265 1.28773 A32 1.90285 0.00035 0.00000 -0.06225 -0.06275 1.84009 A33 1.94586 0.00050 0.00000 0.06421 0.05587 2.00173 A34 1.93952 0.00005 0.00000 -0.15618 -0.15658 1.78294 A35 1.92121 0.00065 0.00000 0.18019 0.17792 2.09912 A36 2.24647 -0.00062 0.00000 -0.02706 -0.02239 2.22408 D1 -0.01814 0.00036 0.00000 0.01213 0.01247 -0.00567 D2 -2.94772 -0.00044 0.00000 -0.04110 -0.04137 -2.98908 D3 2.93395 0.00086 0.00000 -0.02513 -0.02481 2.90914 D4 0.00437 0.00006 0.00000 -0.07836 -0.07865 -0.07428 D5 -0.00960 -0.00005 0.00000 -0.02932 -0.02958 -0.03918 D6 -3.13538 -0.00002 0.00000 -0.03185 -0.03184 3.11597 D7 -2.95586 -0.00048 0.00000 0.00412 0.00340 -2.95246 D8 0.20154 -0.00045 0.00000 0.00159 0.00114 0.20268 D9 0.60933 0.00034 0.00000 0.11441 0.11464 0.72397 D10 -0.82176 -0.00049 0.00000 0.07614 0.07613 -0.74563 D11 -2.90768 0.00034 0.00000 0.11158 0.11161 -2.79607 D12 -2.72960 0.00070 0.00000 0.07786 0.07826 -2.65134 D13 2.12250 -0.00013 0.00000 0.03960 0.03976 2.16225 D14 0.03658 0.00070 0.00000 0.07503 0.07524 0.11181 D15 0.03755 -0.00046 0.00000 0.00869 0.00846 0.04601 D16 -3.12020 -0.00041 0.00000 -0.00398 -0.00392 -3.12412 D17 2.95964 0.00052 0.00000 0.06737 0.06654 3.02618 D18 -0.19811 0.00057 0.00000 0.05470 0.05416 -0.14395 D19 -0.65646 0.00101 0.00000 0.08024 0.08054 -0.57592 D20 0.80863 0.00074 0.00000 -0.00112 0.00001 0.80865 D21 2.86120 0.00050 0.00000 0.05381 0.05424 2.91543 D22 2.70619 0.00025 0.00000 0.02304 0.02321 2.72940 D23 -2.11190 -0.00003 0.00000 -0.05832 -0.05732 -2.16922 D24 -0.05934 -0.00027 0.00000 -0.00339 -0.00310 -0.06243 D25 -0.02892 0.00028 0.00000 -0.01336 -0.01340 -0.04232 D26 3.12183 0.00012 0.00000 -0.01756 -0.01745 3.10438 D27 3.12942 0.00022 0.00000 -0.00015 -0.00046 3.12896 D28 -0.00301 0.00006 0.00000 -0.00436 -0.00451 -0.00752 D29 -0.00019 0.00001 0.00000 -0.00375 -0.00353 -0.00372 D30 -3.13590 -0.00010 0.00000 0.00263 0.00270 -3.13320 D31 3.13254 0.00016 0.00000 0.00036 0.00041 3.13294 D32 -0.00318 0.00005 0.00000 0.00674 0.00664 0.00346 D33 0.01943 -0.00009 0.00000 0.02556 0.02555 0.04498 D34 -3.13855 -0.00012 0.00000 0.02814 0.02786 -3.11069 D35 -3.12823 0.00002 0.00000 0.01894 0.01907 -3.10917 D36 -0.00303 -0.00001 0.00000 0.02153 0.02138 0.01835 D37 0.91092 -0.00016 0.00000 -0.06224 -0.06123 0.84969 D38 2.77695 -0.00047 0.00000 -0.21044 -0.20873 2.56822 D39 -0.92561 -0.00041 0.00000 -0.25394 -0.25565 -1.18125 D40 -1.23205 -0.00056 0.00000 -0.08223 -0.08183 -1.31388 D41 0.63398 -0.00088 0.00000 -0.23043 -0.22933 0.40465 D42 -3.06858 -0.00082 0.00000 -0.27393 -0.27624 2.93837 D43 3.12130 -0.00068 0.00000 -0.10035 -0.09958 3.02173 D44 -1.29585 -0.00099 0.00000 -0.24855 -0.24707 -1.54292 D45 1.28478 -0.00093 0.00000 -0.29205 -0.29399 0.99079 D46 -0.91075 0.00015 0.00000 0.03423 0.03304 -0.87772 D47 -2.72857 0.00013 0.00000 0.05876 0.05744 -2.67113 D48 0.95808 0.00024 0.00000 0.07198 0.07548 1.03356 D49 1.22949 0.00070 0.00000 0.05111 0.05033 1.27982 D50 -0.58832 0.00067 0.00000 0.07564 0.07473 -0.51360 D51 3.09833 0.00078 0.00000 0.08886 0.09277 -3.09209 D52 -3.11130 0.00075 0.00000 0.02604 0.02426 -3.08704 D53 1.35407 0.00073 0.00000 0.05057 0.04865 1.40273 D54 -1.24246 0.00084 0.00000 0.06379 0.06670 -1.17576 Item Value Threshold Converged? Maximum Force 0.013030 0.000450 NO RMS Force 0.002061 0.000300 NO Maximum Displacement 0.579441 0.001800 NO RMS Displacement 0.095723 0.001200 NO Predicted change in Energy=-2.038905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780670 -0.704627 -0.476773 2 6 0 0.819582 0.760939 -0.397105 3 6 0 2.008590 1.384729 0.146546 4 6 0 3.092235 0.642802 0.527351 5 6 0 3.058514 -0.793042 0.444756 6 6 0 1.941199 -1.436895 -0.011496 7 6 0 -0.410966 -1.353264 -0.722863 8 6 0 -0.318965 1.485708 -0.655730 9 1 0 2.014739 2.472114 0.214246 10 1 0 4.000488 1.111212 0.904475 11 1 0 3.941875 -1.343324 0.766482 12 1 0 1.894091 -2.524845 -0.051420 13 1 0 -1.149800 -1.016649 -1.445147 14 1 0 -1.072779 1.175719 -1.376812 15 16 0 -1.607627 0.016148 0.737180 16 8 0 -2.913433 0.129889 0.167609 17 8 0 -1.274114 -0.145403 2.112364 18 1 0 -0.524418 -2.403280 -0.472372 19 1 0 -0.401725 2.537655 -0.414942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468246 0.000000 3 C 2.502343 1.448589 0.000000 4 C 2.857824 2.456323 1.367390 0.000000 5 C 2.458781 2.852438 2.435972 1.438613 0.000000 6 C 1.448974 2.497437 2.826850 2.437289 1.367883 7 C 1.378871 2.467837 3.755892 4.221342 3.703305 8 C 2.457395 1.374215 2.464012 3.707621 4.220324 9 H 3.477372 2.174918 1.089508 2.146023 3.435673 10 H 3.946181 3.454702 2.148704 1.089291 2.173670 11 H 3.456419 3.940885 3.400616 2.173423 1.089333 12 H 2.175734 3.474254 3.916257 3.435769 2.145043 13 H 2.182159 2.852486 4.274988 4.963807 4.618618 14 H 2.789453 2.170921 3.443710 4.610551 4.925618 15 S 2.774377 2.780766 3.911379 4.746096 4.744805 16 O 3.841621 3.827862 5.079506 6.038256 6.049195 17 O 3.352388 3.391526 4.120909 4.711532 4.687432 18 H 2.142124 3.438646 4.598717 4.833036 4.033781 19 H 3.451707 2.156068 2.730224 4.084867 4.879127 6 7 8 9 10 6 C 0.000000 7 C 2.458804 0.000000 8 C 3.750331 2.841255 0.000000 9 H 3.916212 4.625552 2.678812 0.000000 10 H 3.401841 5.308747 4.607838 2.504331 0.000000 11 H 2.148653 4.600595 5.308566 4.310034 2.459110 12 H 1.089701 2.671464 4.620318 5.005470 4.309472 13 H 3.433108 1.086682 2.752318 4.993932 6.047642 14 H 4.215911 2.694699 1.088250 3.707408 5.562956 15 S 3.907175 2.332169 2.400094 4.407580 5.716477 16 O 5.104346 3.042208 3.040953 5.456654 7.021985 17 O 4.064108 3.200385 3.351891 4.612028 5.555134 18 H 2.688043 1.085427 3.898725 5.539696 5.892549 19 H 4.631318 3.903095 1.082322 2.497893 4.811973 11 12 13 14 15 11 H 0.000000 12 H 2.501675 0.000000 13 H 5.560860 3.671838 0.000000 14 H 6.007167 4.924749 2.194785 0.000000 15 S 5.713668 4.397791 2.457402 2.469743 0.000000 16 O 7.037348 5.496169 2.650648 2.620497 1.429153 17 O 5.518420 4.514557 3.664751 3.736341 1.424240 18 H 4.754581 2.457877 1.805585 3.732017 2.913759 19 H 5.943452 5.570621 3.775449 1.797325 3.023174 16 17 18 19 16 O 0.000000 17 O 2.558363 0.000000 18 H 3.540327 3.512963 0.000000 19 H 3.527801 3.787761 4.942792 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667122 -0.686903 -0.682074 2 6 0 0.674946 0.778107 -0.584958 3 6 0 1.812526 1.415371 0.046084 4 6 0 2.880010 0.687295 0.493453 5 6 0 2.877049 -0.747878 0.394080 6 6 0 1.805290 -1.405002 -0.145017 7 6 0 -0.493206 -1.352438 -1.016721 8 6 0 -0.455443 1.486724 -0.914424 9 1 0 1.795075 2.501868 0.125135 10 1 0 3.751757 1.166434 0.937345 11 1 0 3.745507 -1.287009 0.770595 12 1 0 1.779977 -2.493061 -0.199202 13 1 0 -1.186115 -1.019968 -1.784979 14 1 0 -1.152134 1.172459 -1.689116 15 16 0 -1.811509 -0.019830 0.370811 16 8 0 -3.076625 0.078638 -0.286656 17 8 0 -1.571042 -0.191446 1.764075 18 1 0 -0.605417 -2.406979 -0.785414 19 1 0 -0.572920 2.534341 -0.669231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9924219 0.6936314 0.6478303 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0505413472 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: "H:\Desktop\labs\year_3\Comp_TS\chele_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999257 -0.036704 0.011739 0.000683 Ang= -4.42 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) = 0.526719115800E-02 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003562178 0.006337143 0.004821672 2 6 -0.004516833 -0.006225278 -0.004113973 3 6 0.013080449 -0.004660631 0.003542393 4 6 -0.009432052 0.009803721 -0.003339298 5 6 -0.010094527 -0.009033402 -0.003937178 6 6 0.013083102 0.003801018 0.004806022 7 6 0.000838620 0.002306381 0.000385405 8 6 0.000021817 -0.003501168 -0.000357716 9 1 0.000569847 -0.000070864 0.000297827 10 1 -0.000563894 0.000583580 0.000101869 11 1 -0.000494849 -0.000558242 -0.000187224 12 1 0.000790280 0.000046550 -0.000235297 13 1 0.000366419 -0.000299106 -0.000275800 14 1 0.000284465 0.001430225 -0.000160100 15 16 -0.002684057 0.000410877 -0.000896341 16 8 0.000556159 -0.000463115 0.000606963 17 8 0.001969492 0.000622138 -0.000917824 18 1 -0.000380212 -0.000056403 -0.001577113 19 1 0.000167952 -0.000473422 0.001435713 ------------------------------------------------------------------- Cartesian Forces: Max 0.013083102 RMS 0.004196878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012539325 RMS 0.001972038 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05554 0.00410 0.00607 0.01117 0.01130 Eigenvalues --- 0.01236 0.01344 0.01571 0.01817 0.02280 Eigenvalues --- 0.02310 0.02652 0.02746 0.02920 0.02998 Eigenvalues --- 0.03428 0.03555 0.03618 0.04542 0.04564 Eigenvalues --- 0.04889 0.05170 0.05625 0.06446 0.10028 Eigenvalues --- 0.10410 0.10859 0.10908 0.11404 0.11525 Eigenvalues --- 0.14984 0.15389 0.16039 0.25645 0.25779 Eigenvalues --- 0.26165 0.26330 0.26972 0.27078 0.27701 Eigenvalues --- 0.28125 0.32438 0.37140 0.39986 0.47874 Eigenvalues --- 0.49854 0.51289 0.51920 0.53403 0.54227 Eigenvalues --- 0.71244 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.68308 -0.49697 -0.21051 -0.19576 0.17086 D9 D12 A28 D10 D13 1 0.16474 0.15311 0.14532 0.10878 0.09715 RFO step: Lambda0=2.087795178D-07 Lambda=-2.26657987D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03725620 RMS(Int)= 0.00092181 Iteration 2 RMS(Cart)= 0.00098933 RMS(Int)= 0.00024745 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00024745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77458 -0.00590 0.00000 -0.02024 -0.02054 2.75404 R2 2.73816 0.00374 0.00000 0.01688 0.01688 2.75504 R3 2.60569 -0.00027 0.00000 -0.00406 -0.00418 2.60150 R4 2.73744 0.00382 0.00000 0.02009 0.02006 2.75750 R5 2.59689 -0.00149 0.00000 0.00140 0.00125 2.59814 R6 2.58399 -0.01237 0.00000 -0.02703 -0.02702 2.55697 R7 2.05887 -0.00005 0.00000 0.00074 0.00074 2.05961 R8 2.71858 0.00403 0.00000 0.01772 0.01774 2.73633 R9 2.05846 -0.00018 0.00000 0.00041 0.00041 2.05887 R10 2.58492 -0.01254 0.00000 -0.02780 -0.02777 2.55715 R11 2.05854 -0.00017 0.00000 0.00039 0.00039 2.05893 R12 2.05924 -0.00007 0.00000 0.00048 0.00048 2.05971 R13 2.05353 -0.00016 0.00000 0.00118 0.00118 2.05471 R14 4.40716 -0.00055 0.00000 0.00362 0.00386 4.41102 R15 2.05116 -0.00027 0.00000 -0.00181 -0.00181 2.04935 R16 2.05649 -0.00050 0.00000 -0.00447 -0.00447 2.05203 R17 4.53552 -0.00146 0.00000 -0.00206 -0.00196 4.53356 R18 2.04529 -0.00015 0.00000 0.00250 0.00250 2.04779 R19 2.70071 -0.00079 0.00000 -0.00327 -0.00327 2.69744 R20 2.69142 -0.00050 0.00000 0.00034 0.00034 2.69177 A1 2.05533 -0.00049 0.00000 0.00440 0.00442 2.05975 A2 2.09687 -0.00013 0.00000 -0.00245 -0.00336 2.09351 A3 2.10802 0.00082 0.00000 0.00630 0.00644 2.11446 A4 2.06230 -0.00090 0.00000 -0.00551 -0.00545 2.05684 A5 2.08780 0.00089 0.00000 0.01159 0.01069 2.09849 A6 2.12182 -0.00002 0.00000 -0.01092 -0.01060 2.11122 A7 2.11923 0.00009 0.00000 0.00163 0.00152 2.12075 A8 2.04624 0.00062 0.00000 -0.00177 -0.00173 2.04451 A9 2.11736 -0.00071 0.00000 0.00037 0.00041 2.11776 A10 2.10247 0.00070 0.00000 0.00172 0.00168 2.10415 A11 2.12219 -0.00112 0.00000 -0.00053 -0.00051 2.12168 A12 2.05851 0.00042 0.00000 -0.00120 -0.00118 2.05733 A13 2.10375 0.00061 0.00000 0.00031 0.00028 2.10404 A14 2.05807 0.00047 0.00000 -0.00055 -0.00054 2.05753 A15 2.12130 -0.00108 0.00000 0.00031 0.00031 2.12161 A16 2.12169 0.00001 0.00000 -0.00156 -0.00162 2.12007 A17 2.04673 0.00066 0.00000 -0.00130 -0.00128 2.04545 A18 2.11469 -0.00067 0.00000 0.00277 0.00279 2.11748 A19 2.16577 0.00032 0.00000 -0.00463 -0.00469 2.16108 A20 1.62631 -0.00017 0.00000 -0.00771 -0.00790 1.61841 A21 2.09926 -0.00010 0.00000 0.01360 0.01366 2.11293 A22 1.45590 0.00064 0.00000 0.01107 0.01117 1.46707 A23 1.96274 -0.00046 0.00000 -0.01498 -0.01509 1.94765 A24 1.94972 0.00031 0.00000 0.01218 0.01218 1.96190 A25 2.15120 0.00071 0.00000 0.01829 0.01809 2.16930 A26 1.58349 0.00019 0.00000 0.01294 0.01252 1.59602 A27 2.13422 -0.00048 0.00000 -0.01742 -0.01732 2.11690 A28 1.40830 0.00058 0.00000 0.01115 0.01103 1.41933 A29 1.95121 -0.00018 0.00000 -0.00030 -0.00020 1.95101 A30 2.00969 -0.00066 0.00000 -0.01985 -0.01973 1.98996 A31 1.28773 -0.00109 0.00000 -0.00213 -0.00256 1.28517 A32 1.84009 0.00091 0.00000 0.02458 0.02424 1.86433 A33 2.00173 -0.00075 0.00000 -0.01928 -0.02047 1.98126 A34 1.78294 0.00077 0.00000 0.06898 0.06895 1.85189 A35 2.09912 -0.00089 0.00000 -0.07480 -0.07512 2.02400 A36 2.22408 0.00047 0.00000 0.00451 0.00531 2.22939 D1 -0.00567 -0.00027 0.00000 0.00686 0.00680 0.00114 D2 -2.98908 -0.00012 0.00000 0.04159 0.04169 -2.94739 D3 2.90914 0.00082 0.00000 0.04787 0.04773 2.95686 D4 -0.07428 0.00097 0.00000 0.08260 0.08261 0.00833 D5 -0.03918 0.00054 0.00000 0.00921 0.00925 -0.02992 D6 3.11597 0.00061 0.00000 0.01580 0.01580 3.13177 D7 -2.95246 -0.00043 0.00000 -0.03088 -0.03085 -2.98331 D8 0.20268 -0.00036 0.00000 -0.02429 -0.02429 0.17839 D9 0.72397 -0.00036 0.00000 -0.04047 -0.04050 0.68347 D10 -0.74563 -0.00101 0.00000 -0.04869 -0.04872 -0.79435 D11 -2.79607 -0.00124 0.00000 -0.06317 -0.06315 -2.85922 D12 -2.65134 0.00058 0.00000 0.00150 0.00141 -2.64993 D13 2.16225 -0.00006 0.00000 -0.00673 -0.00681 2.15544 D14 0.11181 -0.00029 0.00000 -0.02121 -0.02125 0.09057 D15 0.04601 -0.00013 0.00000 -0.01678 -0.01677 0.02924 D16 -3.12412 0.00010 0.00000 -0.00749 -0.00751 -3.13163 D17 3.02618 -0.00020 0.00000 -0.05007 -0.04989 2.97629 D18 -0.14395 0.00002 0.00000 -0.04078 -0.04063 -0.18458 D19 -0.57592 -0.00073 0.00000 -0.07224 -0.07235 -0.64827 D20 0.80865 0.00001 0.00000 -0.05227 -0.05237 0.75628 D21 2.91543 -0.00086 0.00000 -0.07418 -0.07426 2.84118 D22 2.72940 -0.00049 0.00000 -0.03688 -0.03692 2.69248 D23 -2.16922 0.00025 0.00000 -0.01691 -0.01694 -2.18616 D24 -0.06243 -0.00062 0.00000 -0.03882 -0.03883 -0.10126 D25 -0.04232 0.00026 0.00000 0.01066 0.01073 -0.03160 D26 3.10438 0.00025 0.00000 0.01334 0.01337 3.11774 D27 3.12896 0.00000 0.00000 0.00102 0.00111 3.13007 D28 -0.00752 0.00000 0.00000 0.00371 0.00375 -0.00377 D29 -0.00372 -0.00004 0.00000 0.00580 0.00579 0.00207 D30 -3.13320 -0.00020 0.00000 -0.00097 -0.00099 -3.13419 D31 3.13294 -0.00004 0.00000 0.00321 0.00325 3.13619 D32 0.00346 -0.00020 0.00000 -0.00356 -0.00353 -0.00007 D33 0.04498 -0.00036 0.00000 -0.01586 -0.01588 0.02910 D34 -3.11069 -0.00042 0.00000 -0.02273 -0.02274 -3.13342 D35 -3.10917 -0.00018 0.00000 -0.00885 -0.00885 -3.11802 D36 0.01835 -0.00025 0.00000 -0.01572 -0.01571 0.00264 D37 0.84969 0.00007 0.00000 0.01068 0.01063 0.86032 D38 2.56822 0.00041 0.00000 0.07761 0.07782 2.64604 D39 -1.18125 0.00138 0.00000 0.09225 0.09188 -1.08937 D40 -1.31388 -0.00026 0.00000 0.01467 0.01470 -1.29918 D41 0.40465 0.00007 0.00000 0.08160 0.08190 0.48655 D42 2.93837 0.00104 0.00000 0.09624 0.09596 3.03432 D43 3.02173 -0.00003 0.00000 0.02617 0.02613 3.04786 D44 -1.54292 0.00031 0.00000 0.09310 0.09332 -1.44960 D45 0.99079 0.00128 0.00000 0.10774 0.10738 1.09817 D46 -0.87772 0.00037 0.00000 0.02225 0.02209 -0.85563 D47 -2.67113 -0.00022 0.00000 0.01391 0.01357 -2.65757 D48 1.03356 -0.00097 0.00000 0.00636 0.00688 1.04044 D49 1.27982 0.00100 0.00000 0.03738 0.03731 1.31713 D50 -0.51360 0.00041 0.00000 0.02904 0.02879 -0.48481 D51 -3.09209 -0.00034 0.00000 0.02149 0.02211 -3.06998 D52 -3.08704 0.00106 0.00000 0.04206 0.04188 -3.04516 D53 1.40273 0.00046 0.00000 0.03372 0.03336 1.43609 D54 -1.17576 -0.00028 0.00000 0.02617 0.02668 -1.14909 Item Value Threshold Converged? Maximum Force 0.012539 0.000450 NO RMS Force 0.001972 0.000300 NO Maximum Displacement 0.127717 0.001800 NO RMS Displacement 0.037280 0.001200 NO Predicted change in Energy=-1.267945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776020 -0.703297 -0.463168 2 6 0 0.818365 0.752694 -0.415845 3 6 0 2.023486 1.382740 0.113308 4 6 0 3.086049 0.648862 0.517333 5 6 0 3.041825 -0.797741 0.471553 6 6 0 1.937981 -1.438286 0.021729 7 6 0 -0.407458 -1.347645 -0.744913 8 6 0 -0.322299 1.486183 -0.642046 9 1 0 2.039011 2.471829 0.152302 10 1 0 3.994595 1.119132 0.892053 11 1 0 3.919206 -1.345513 0.813964 12 1 0 1.888265 -2.526612 -0.011045 13 1 0 -1.126566 -0.997736 -1.481583 14 1 0 -1.085797 1.221878 -1.367553 15 16 0 -1.620783 0.001419 0.723559 16 8 0 -2.954796 0.064769 0.219637 17 8 0 -1.206530 -0.120117 2.080984 18 1 0 -0.533028 -2.404200 -0.535154 19 1 0 -0.389392 2.527226 -0.348768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457375 0.000000 3 C 2.498009 1.459205 0.000000 4 C 2.850605 2.454383 1.353090 0.000000 5 C 2.452855 2.852210 2.433074 1.448003 0.000000 6 C 1.457905 2.499081 2.823806 2.433078 1.353186 7 C 1.376657 2.454048 3.755134 4.217096 3.698613 8 C 2.456038 1.374876 2.466570 3.696228 4.215891 9 H 3.472086 2.183620 1.089898 2.133717 3.434770 10 H 3.939174 3.454462 2.135697 1.089506 2.181511 11 H 3.452988 3.940827 3.395295 2.181667 1.089539 12 H 2.183113 3.473096 3.913665 3.434749 2.133681 13 H 2.178003 2.825342 4.258307 4.945006 4.607627 14 H 2.826760 2.179842 3.447676 4.613615 4.949589 15 S 2.765794 2.795013 3.944763 4.755627 4.737308 16 O 3.869772 3.887650 5.150888 6.076315 6.063568 17 O 3.277699 3.331089 4.069807 4.632771 4.593252 18 H 2.147524 3.436056 4.614887 4.850427 4.046449 19 H 3.436212 2.147590 2.710230 4.044389 4.847844 6 7 8 9 10 6 C 0.000000 7 C 2.469218 0.000000 8 C 3.755260 2.836973 0.000000 9 H 3.913599 4.623699 2.679230 0.000000 10 H 3.395219 5.304971 4.596058 2.490246 0.000000 11 H 2.135766 4.598926 5.303661 4.306394 2.467034 12 H 1.089954 2.683071 4.624638 5.003381 4.306235 13 H 3.441726 1.087307 2.742540 4.972761 6.028397 14 H 4.260259 2.729519 1.085886 3.692799 5.561183 15 S 3.902579 2.334212 2.399054 4.452343 5.728014 16 O 5.122266 3.068257 3.113352 5.544059 7.061010 17 O 3.983221 3.182929 3.282827 4.579469 5.477316 18 H 2.710903 1.084470 3.897552 5.555506 5.911866 19 H 4.612941 3.895111 1.083644 2.480179 4.768827 11 12 13 14 15 11 H 0.000000 12 H 2.490051 0.000000 13 H 5.554305 3.686347 0.000000 14 H 6.033288 4.973563 2.222915 0.000000 15 S 5.702094 4.386799 2.470873 2.479612 0.000000 16 O 7.042302 5.497610 2.713943 2.711315 1.427425 17 O 5.420341 4.443598 3.669944 3.702422 1.424422 18 H 4.771093 2.480390 1.796150 3.761234 2.924821 19 H 5.908813 5.553653 3.775190 1.796340 3.007642 16 17 18 19 16 O 0.000000 17 O 2.560319 0.000000 18 H 3.539842 3.537629 0.000000 19 H 3.601122 3.685083 4.937038 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655343 -0.682429 -0.672697 2 6 0 0.680142 0.773038 -0.602387 3 6 0 1.841361 1.406003 0.014221 4 6 0 2.882032 0.675798 0.477530 5 6 0 2.855163 -0.770321 0.408765 6 6 0 1.789850 -1.414039 -0.122128 7 6 0 -0.500508 -1.333104 -1.041229 8 6 0 -0.450215 1.499572 -0.893463 9 1 0 1.843560 2.494505 0.069331 10 1 0 3.759127 1.148623 0.918173 11 1 0 3.713313 -1.315197 0.800920 12 1 0 1.753117 -2.502171 -0.173288 13 1 0 -1.172711 -0.978916 -1.819002 14 1 0 -1.161406 1.239078 -1.671600 15 16 0 -1.821536 -0.016398 0.362235 16 8 0 -3.119846 0.042418 -0.228081 17 8 0 -1.496820 -0.153992 1.742310 18 1 0 -0.629283 -2.393675 -0.855000 19 1 0 -0.546800 2.535598 -0.590799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0087851 0.6944629 0.6474089 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2420105540 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: "H:\Desktop\labs\year_3\Comp_TS\chele_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000780 -0.002772 0.002070 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) = 0.416930648339E-02 A.U. after 16 cycles NFock= 15 Conv=0.67D-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 0.000054387 -0.001066819 0.000381218 2 6 -0.000852201 0.001669916 0.002008217 3 6 -0.001801821 0.000907914 -0.001175109 4 6 0.001457296 -0.001050149 0.000769374 5 6 0.001796446 0.001022715 0.000675242 6 6 -0.002051575 -0.000754212 -0.001115586 7 6 -0.000365820 0.000588259 -0.000878248 8 6 -0.000346238 -0.002272088 0.000119441 9 1 -0.000183679 0.000097573 -0.000133406 10 1 0.000173880 -0.000164341 0.000059891 11 1 0.000177717 0.000160628 0.000078582 12 1 -0.000276532 -0.000076969 -0.000034995 13 1 0.000114824 0.000202764 0.000260914 14 1 0.000318809 0.000002775 0.000122368 15 16 0.000067129 0.000443155 -0.000589119 16 8 0.000622974 -0.000024837 -0.000159526 17 8 0.000918218 0.000319227 -0.000485183 18 1 0.000016884 0.000045294 0.000188397 19 1 0.000159304 -0.000050806 -0.000092472 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272088 RMS 0.000817876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002358938 RMS 0.000447763 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05326 0.00480 0.00693 0.01116 0.01133 Eigenvalues --- 0.01242 0.01376 0.01573 0.01889 0.02284 Eigenvalues --- 0.02442 0.02663 0.02748 0.02927 0.03040 Eigenvalues --- 0.03434 0.03608 0.03828 0.04545 0.04576 Eigenvalues --- 0.04901 0.05115 0.05612 0.06473 0.10131 Eigenvalues --- 0.10423 0.10862 0.10908 0.11407 0.11528 Eigenvalues --- 0.14983 0.15390 0.16064 0.25645 0.25781 Eigenvalues --- 0.26165 0.26333 0.26964 0.27089 0.27703 Eigenvalues --- 0.28125 0.32655 0.37166 0.40079 0.48093 Eigenvalues --- 0.49855 0.51296 0.51944 0.53440 0.54236 Eigenvalues --- 0.71443 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 A31 1 -0.65698 -0.51071 -0.22224 -0.22138 0.17580 D9 D12 A28 D10 D13 1 0.16958 0.16552 0.13501 0.10337 0.09931 RFO step: Lambda0=4.467382876D-05 Lambda=-3.13642191D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02684830 RMS(Int)= 0.00048808 Iteration 2 RMS(Cart)= 0.00050663 RMS(Int)= 0.00009556 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75404 0.00048 0.00000 0.00389 0.00385 2.75789 R2 2.75504 -0.00053 0.00000 -0.00269 -0.00269 2.75235 R3 2.60150 -0.00040 0.00000 -0.00316 -0.00308 2.59843 R4 2.75750 -0.00050 0.00000 -0.00345 -0.00347 2.75402 R5 2.59814 -0.00136 0.00000 -0.00286 -0.00295 2.59519 R6 2.55697 0.00212 0.00000 0.00473 0.00473 2.56170 R7 2.05961 0.00009 0.00000 0.00005 0.00005 2.05966 R8 2.73633 -0.00013 0.00000 -0.00091 -0.00088 2.73544 R9 2.05887 0.00009 0.00000 0.00004 0.00004 2.05891 R10 2.55715 0.00236 0.00000 0.00511 0.00513 2.56228 R11 2.05893 0.00009 0.00000 -0.00002 -0.00002 2.05891 R12 2.05971 0.00009 0.00000 -0.00003 -0.00003 2.05968 R13 2.05471 -0.00019 0.00000 -0.00224 -0.00224 2.05247 R14 4.41102 -0.00078 0.00000 0.04886 0.04878 4.45980 R15 2.04935 -0.00001 0.00000 -0.00179 -0.00179 2.04756 R16 2.05203 -0.00031 0.00000 -0.00117 -0.00117 2.05085 R17 4.53356 -0.00180 0.00000 -0.02507 -0.02497 4.50858 R18 2.04779 -0.00008 0.00000 0.00064 0.00064 2.04843 R19 2.69744 -0.00053 0.00000 -0.00291 -0.00291 2.69453 R20 2.69177 -0.00022 0.00000 -0.00052 -0.00052 2.69125 A1 2.05975 0.00020 0.00000 0.00017 0.00013 2.05988 A2 2.09351 -0.00010 0.00000 -0.00534 -0.00542 2.08808 A3 2.11446 -0.00009 0.00000 0.00527 0.00540 2.11985 A4 2.05684 0.00033 0.00000 0.00170 0.00178 2.05862 A5 2.09849 -0.00015 0.00000 -0.00665 -0.00690 2.09159 A6 2.11122 -0.00013 0.00000 0.00611 0.00626 2.11748 A7 2.12075 -0.00006 0.00000 -0.00128 -0.00134 2.11940 A8 2.04451 -0.00020 0.00000 -0.00025 -0.00023 2.04428 A9 2.11776 0.00026 0.00000 0.00157 0.00160 2.11936 A10 2.10415 -0.00020 0.00000 0.00030 0.00029 2.10444 A11 2.12168 0.00033 0.00000 0.00114 0.00115 2.12283 A12 2.05733 -0.00014 0.00000 -0.00143 -0.00142 2.05590 A13 2.10404 -0.00020 0.00000 0.00037 0.00038 2.10442 A14 2.05753 -0.00014 0.00000 -0.00150 -0.00150 2.05602 A15 2.12161 0.00034 0.00000 0.00114 0.00113 2.12274 A16 2.12007 -0.00006 0.00000 -0.00098 -0.00100 2.11908 A17 2.04545 -0.00024 0.00000 -0.00105 -0.00105 2.04441 A18 2.11748 0.00030 0.00000 0.00206 0.00206 2.11954 A19 2.16108 0.00019 0.00000 -0.00011 -0.00034 2.16073 A20 1.61841 -0.00049 0.00000 -0.01755 -0.01761 1.60080 A21 2.11293 -0.00014 0.00000 0.00559 0.00550 2.11842 A22 1.46707 0.00007 0.00000 -0.00985 -0.00992 1.45715 A23 1.94765 0.00008 0.00000 0.00423 0.00417 1.95182 A24 1.96190 0.00016 0.00000 0.00212 0.00226 1.96416 A25 2.16930 0.00027 0.00000 -0.00004 -0.00013 2.16917 A26 1.59602 -0.00009 0.00000 -0.00249 -0.00271 1.59331 A27 2.11690 -0.00031 0.00000 -0.00243 -0.00235 2.11455 A28 1.41933 0.00024 0.00000 0.01143 0.01160 1.43093 A29 1.95101 0.00004 0.00000 0.00262 0.00264 1.95365 A30 1.98996 0.00002 0.00000 -0.00855 -0.00859 1.98137 A31 1.28517 0.00016 0.00000 -0.01097 -0.01124 1.27394 A32 1.86433 -0.00037 0.00000 0.00205 0.00225 1.86659 A33 1.98126 -0.00006 0.00000 -0.00251 -0.00299 1.97827 A34 1.85189 -0.00018 0.00000 0.02842 0.02843 1.88032 A35 2.02400 -0.00046 0.00000 -0.03863 -0.03855 1.98546 A36 2.22939 0.00064 0.00000 0.01192 0.01201 2.24140 D1 0.00114 0.00011 0.00000 0.00520 0.00527 0.00641 D2 -2.94739 -0.00019 0.00000 -0.00215 -0.00205 -2.94944 D3 2.95686 0.00015 0.00000 0.00637 0.00646 2.96332 D4 0.00833 -0.00016 0.00000 -0.00098 -0.00086 0.00748 D5 -0.02992 0.00000 0.00000 0.00105 0.00102 -0.02891 D6 3.13177 -0.00005 0.00000 -0.00021 -0.00022 3.13155 D7 -2.98331 -0.00003 0.00000 0.00106 0.00102 -2.98229 D8 0.17839 -0.00008 0.00000 -0.00020 -0.00022 0.17817 D9 0.68347 -0.00026 0.00000 -0.03479 -0.03476 0.64870 D10 -0.79435 -0.00001 0.00000 -0.01120 -0.01104 -0.80539 D11 -2.85922 0.00019 0.00000 -0.00345 -0.00338 -2.86260 D12 -2.64993 -0.00019 0.00000 -0.03418 -0.03416 -2.68408 D13 2.15544 0.00005 0.00000 -0.01059 -0.01043 2.14501 D14 0.09057 0.00025 0.00000 -0.00285 -0.00277 0.08780 D15 0.02924 -0.00018 0.00000 -0.00949 -0.00953 0.01971 D16 -3.13163 -0.00014 0.00000 -0.00767 -0.00768 -3.13931 D17 2.97629 0.00012 0.00000 -0.00357 -0.00363 2.97266 D18 -0.18458 0.00016 0.00000 -0.00175 -0.00178 -0.18636 D19 -0.64827 0.00023 0.00000 0.01622 0.01627 -0.63200 D20 0.75628 0.00044 0.00000 0.02837 0.02850 0.78478 D21 2.84118 0.00027 0.00000 0.01519 0.01520 2.85638 D22 2.69248 -0.00013 0.00000 0.00919 0.00927 2.70175 D23 -2.18616 0.00007 0.00000 0.02135 0.02149 -2.16467 D24 -0.10126 -0.00009 0.00000 0.00816 0.00820 -0.09306 D25 -0.03160 0.00014 0.00000 0.00731 0.00731 -0.02429 D26 3.11774 0.00006 0.00000 0.00419 0.00420 3.12195 D27 3.13007 0.00010 0.00000 0.00544 0.00541 3.13548 D28 -0.00377 0.00002 0.00000 0.00231 0.00230 -0.00147 D29 0.00207 -0.00001 0.00000 -0.00066 -0.00064 0.00143 D30 -3.13419 -0.00004 0.00000 -0.00205 -0.00204 -3.13624 D31 3.13619 0.00006 0.00000 0.00236 0.00236 3.13856 D32 -0.00007 0.00003 0.00000 0.00097 0.00096 0.00089 D33 0.02910 -0.00006 0.00000 -0.00353 -0.00353 0.02557 D34 -3.13342 -0.00001 0.00000 -0.00225 -0.00227 -3.13569 D35 -3.11802 -0.00003 0.00000 -0.00209 -0.00207 -3.12010 D36 0.00264 0.00001 0.00000 -0.00081 -0.00082 0.00182 D37 0.86032 0.00027 0.00000 0.02176 0.02186 0.88218 D38 2.64604 0.00021 0.00000 0.04902 0.04907 2.69512 D39 -1.08937 0.00071 0.00000 0.06776 0.06779 -1.02158 D40 -1.29918 0.00003 0.00000 0.02012 0.02009 -1.27909 D41 0.48655 -0.00003 0.00000 0.04737 0.04730 0.53385 D42 3.03432 0.00047 0.00000 0.06611 0.06602 3.10034 D43 3.04786 -0.00009 0.00000 0.01940 0.01946 3.06732 D44 -1.44960 -0.00016 0.00000 0.04665 0.04668 -1.40292 D45 1.09817 0.00035 0.00000 0.06539 0.06539 1.16356 D46 -0.85563 -0.00057 0.00000 -0.02334 -0.02336 -0.87899 D47 -2.65757 -0.00025 0.00000 -0.01639 -0.01630 -2.67386 D48 1.04044 -0.00050 0.00000 -0.02508 -0.02487 1.01557 D49 1.31713 -0.00030 0.00000 -0.02381 -0.02388 1.29325 D50 -0.48481 0.00001 0.00000 -0.01685 -0.01683 -0.50163 D51 -3.06998 -0.00023 0.00000 -0.02555 -0.02540 -3.09538 D52 -3.04516 -0.00016 0.00000 -0.01615 -0.01624 -3.06140 D53 1.43609 0.00015 0.00000 -0.00920 -0.00918 1.42691 D54 -1.14909 -0.00009 0.00000 -0.01789 -0.01775 -1.16684 Item Value Threshold Converged? Maximum Force 0.002359 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.156181 0.001800 NO RMS Displacement 0.026957 0.001200 NO Predicted change in Energy=-1.401812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776789 -0.708331 -0.474125 2 6 0 0.815042 0.749514 -0.418319 3 6 0 2.013287 1.381303 0.119240 4 6 0 3.073804 0.646604 0.535366 5 6 0 3.033204 -0.799463 0.484389 6 6 0 1.934381 -1.442561 0.018039 7 6 0 -0.403853 -1.346625 -0.773076 8 6 0 -0.328105 1.472644 -0.655584 9 1 0 2.026643 2.470499 0.156737 10 1 0 3.978181 1.116187 0.920939 11 1 0 3.908696 -1.345081 0.834942 12 1 0 1.886482 -2.530727 -0.021512 13 1 0 -1.127204 -0.973460 -1.492219 14 1 0 -1.086600 1.196556 -1.381023 15 16 0 -1.604106 0.014104 0.736073 16 8 0 -2.954564 0.049777 0.279850 17 8 0 -1.123882 -0.067678 2.074318 18 1 0 -0.539069 -2.403648 -0.577017 19 1 0 -0.400973 2.515971 -0.370669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459414 0.000000 3 C 2.499516 1.457367 0.000000 4 C 2.851526 2.453999 1.355596 0.000000 5 C 2.453256 2.852097 2.435017 1.447534 0.000000 6 C 1.456482 2.499704 2.826779 2.435266 1.355902 7 C 1.375029 2.450582 3.752384 4.216524 3.700536 8 C 2.451606 1.373316 2.467957 3.697795 4.214310 9 H 3.473483 2.181848 1.089923 2.136937 3.437030 10 H 3.940049 3.454491 2.138648 1.089529 2.180200 11 H 3.453687 3.940646 3.396760 2.180275 1.089528 12 H 2.181148 3.473531 3.916614 3.437335 2.137331 13 H 2.175316 2.809665 4.243159 4.938034 4.609366 14 H 2.814831 2.177817 3.448799 4.613453 4.943343 15 S 2.766794 2.779518 3.916024 4.724741 4.714857 16 O 3.881520 3.897050 5.145707 6.063225 6.051150 17 O 3.243077 3.261973 3.970353 4.527597 4.510516 18 H 2.148527 3.435292 4.617916 4.857395 4.057232 19 H 3.434232 2.145072 2.712219 4.048395 4.849412 6 7 8 9 10 6 C 0.000000 7 C 2.470304 0.000000 8 C 3.751137 2.822733 0.000000 9 H 3.916604 4.619773 2.683359 0.000000 10 H 3.396990 5.304465 4.599628 2.495328 0.000000 11 H 2.138867 4.602586 5.302049 4.308218 2.463751 12 H 1.089937 2.685624 4.618812 5.006364 4.308526 13 H 3.445902 1.086120 2.705909 4.952440 6.021205 14 H 4.248369 2.702501 1.085265 3.698637 5.563945 15 S 3.893370 2.360025 2.385839 4.421747 5.693038 16 O 5.118339 3.092688 3.130156 5.539628 7.043520 17 O 3.933390 3.203405 3.233917 4.477194 5.363102 18 H 2.719510 1.083522 3.882824 5.556850 5.919346 19 H 4.612477 3.883502 1.083982 2.484662 4.775419 11 12 13 14 15 11 H 0.000000 12 H 2.495720 0.000000 13 H 5.560043 3.697346 0.000000 14 H 6.026890 4.957835 2.173242 0.000000 15 S 5.678745 4.385693 2.483546 2.479536 0.000000 16 O 7.025531 5.494137 2.743444 2.750071 1.425885 17 O 5.338039 4.418304 3.679761 3.679546 1.424150 18 H 4.785061 2.491593 1.796924 3.729301 2.950259 19 H 5.910539 5.551893 3.736498 1.797708 2.988603 16 17 18 19 16 O 0.000000 17 O 2.566185 0.000000 18 H 3.547975 3.581667 0.000000 19 H 3.609171 3.629848 4.925881 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652954 -0.711404 -0.665099 2 6 0 0.666582 0.747684 -0.637445 3 6 0 1.817703 1.408759 -0.035931 4 6 0 2.858957 0.699204 0.464033 5 6 0 2.842502 -0.748050 0.440797 6 6 0 1.786055 -1.417452 -0.082931 7 6 0 -0.496206 -1.373944 -1.027281 8 6 0 -0.468714 1.447949 -0.964139 9 1 0 1.812972 2.498561 -0.020454 10 1 0 3.729197 1.190491 0.898076 11 1 0 3.700757 -1.272790 0.859268 12 1 0 1.756443 -2.506807 -0.102740 13 1 0 -1.175951 -1.026574 -1.799899 14 1 0 -1.173815 1.145598 -1.731743 15 16 0 -1.812489 -0.002333 0.371219 16 8 0 -3.130383 0.003080 -0.173094 17 8 0 -1.420218 -0.049866 1.739454 18 1 0 -0.628883 -2.428832 -0.818407 19 1 0 -0.575093 2.495484 -0.706514 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0018432 0.7002234 0.6545094 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6361315268 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: "H:\Desktop\labs\year_3\Comp_TS\chele_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 0.019577 -0.003076 -0.001679 Ang= 2.28 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) = 0.402843841596E-02 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001298233 -0.000897083 0.000074077 2 6 -0.000554276 0.000622305 0.000615814 3 6 0.001095703 -0.000248158 0.000234076 4 6 -0.000733428 0.000797480 -0.000315217 5 6 -0.000917074 -0.000846426 -0.000425598 6 6 0.001314929 0.000181115 0.000230533 7 6 0.000966075 0.000034198 -0.000421994 8 6 0.000151810 0.000326645 -0.000064508 9 1 0.000022571 -0.000042212 0.000056067 10 1 -0.000042356 0.000025743 -0.000008963 11 1 -0.000059514 -0.000025333 0.000010875 12 1 0.000038996 0.000031624 0.000088903 13 1 -0.000292296 -0.000049772 0.000149493 14 1 0.000009037 0.000132163 -0.000161848 15 16 -0.000207694 -0.000194682 0.000522072 16 8 0.000277629 0.000208602 -0.000193092 17 8 0.000113054 0.000107660 -0.000197437 18 1 0.000183467 -0.000166503 0.000009880 19 1 -0.000068401 0.000002634 -0.000203133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314929 RMS 0.000455349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001125349 RMS 0.000235791 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05395 0.00510 0.00651 0.01107 0.01138 Eigenvalues --- 0.01244 0.01362 0.01535 0.01892 0.02284 Eigenvalues --- 0.02497 0.02667 0.02748 0.02925 0.03034 Eigenvalues --- 0.03435 0.03597 0.03677 0.04516 0.04585 Eigenvalues --- 0.04896 0.05002 0.05584 0.06437 0.10062 Eigenvalues --- 0.10423 0.10900 0.10910 0.11407 0.11520 Eigenvalues --- 0.14984 0.15386 0.16077 0.25644 0.25781 Eigenvalues --- 0.26165 0.26332 0.26970 0.27089 0.27705 Eigenvalues --- 0.28126 0.32867 0.37079 0.40129 0.48364 Eigenvalues --- 0.49854 0.51296 0.51938 0.53442 0.54239 Eigenvalues --- 0.71711 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D9 1 -0.65690 -0.51234 -0.22119 -0.21897 0.17523 A31 D12 A28 D10 D13 1 0.17180 0.16930 0.13144 0.10274 0.09680 RFO step: Lambda0=1.250299501D-06 Lambda=-3.56595169D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00512431 RMS(Int)= 0.00001830 Iteration 2 RMS(Cart)= 0.00001815 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75789 0.00096 0.00000 0.00155 0.00156 2.75945 R2 2.75235 0.00038 0.00000 0.00119 0.00119 2.75354 R3 2.59843 -0.00079 0.00000 -0.00181 -0.00181 2.59662 R4 2.75402 0.00030 0.00000 0.00051 0.00051 2.75453 R5 2.59519 -0.00002 0.00000 0.00099 0.00099 2.59618 R6 2.56170 -0.00092 0.00000 -0.00169 -0.00169 2.56001 R7 2.05966 -0.00004 0.00000 -0.00001 -0.00001 2.05964 R8 2.73544 0.00045 0.00000 0.00086 0.00086 2.73630 R9 2.05891 -0.00003 0.00000 0.00001 0.00001 2.05892 R10 2.56228 -0.00113 0.00000 -0.00212 -0.00212 2.56016 R11 2.05891 -0.00003 0.00000 0.00001 0.00001 2.05892 R12 2.05968 -0.00004 0.00000 -0.00001 -0.00001 2.05968 R13 2.05247 0.00008 0.00000 0.00016 0.00016 2.05263 R14 4.45980 0.00026 0.00000 0.00970 0.00970 4.46950 R15 2.04756 0.00014 0.00000 0.00022 0.00022 2.04778 R16 2.05085 0.00007 0.00000 0.00053 0.00053 2.05139 R17 4.50858 0.00006 0.00000 -0.01172 -0.01173 4.49685 R18 2.04843 -0.00005 0.00000 -0.00029 -0.00029 2.04814 R19 2.69453 -0.00020 0.00000 -0.00080 -0.00080 2.69373 R20 2.69125 -0.00015 0.00000 -0.00057 -0.00057 2.69069 A1 2.05988 -0.00017 0.00000 -0.00058 -0.00058 2.05930 A2 2.08808 0.00029 0.00000 0.00250 0.00250 2.09059 A3 2.11985 -0.00011 0.00000 -0.00132 -0.00133 2.11853 A4 2.05862 -0.00021 0.00000 -0.00041 -0.00042 2.05820 A5 2.09159 0.00014 0.00000 0.00156 0.00156 2.09315 A6 2.11748 0.00010 0.00000 -0.00024 -0.00025 2.11723 A7 2.11940 -0.00003 0.00000 0.00029 0.00029 2.11969 A8 2.04428 0.00006 0.00000 -0.00012 -0.00012 2.04416 A9 2.11936 -0.00003 0.00000 -0.00016 -0.00016 2.11921 A10 2.10444 0.00022 0.00000 0.00025 0.00025 2.10469 A11 2.12283 -0.00015 0.00000 -0.00007 -0.00007 2.12277 A12 2.05590 -0.00007 0.00000 -0.00019 -0.00019 2.05572 A13 2.10442 0.00021 0.00000 0.00020 0.00020 2.10462 A14 2.05602 -0.00006 0.00000 -0.00024 -0.00024 2.05579 A15 2.12274 -0.00015 0.00000 0.00004 0.00004 2.12277 A16 2.11908 -0.00002 0.00000 0.00032 0.00032 2.11940 A17 2.04441 0.00008 0.00000 -0.00010 -0.00010 2.04431 A18 2.11954 -0.00006 0.00000 -0.00019 -0.00019 2.11935 A19 2.16073 0.00012 0.00000 0.00007 0.00003 2.16076 A20 1.60080 -0.00041 0.00000 -0.00609 -0.00608 1.59472 A21 2.11842 -0.00003 0.00000 0.00103 0.00104 2.11946 A22 1.45715 -0.00002 0.00000 -0.00641 -0.00640 1.45075 A23 1.95182 -0.00003 0.00000 0.00103 0.00104 1.95286 A24 1.96416 0.00032 0.00000 0.00673 0.00672 1.97088 A25 2.16917 -0.00006 0.00000 -0.00173 -0.00173 2.16743 A26 1.59331 -0.00052 0.00000 -0.00302 -0.00302 1.59028 A27 2.11455 0.00020 0.00000 0.00214 0.00214 2.11669 A28 1.43093 0.00033 0.00000 0.00685 0.00685 1.43778 A29 1.95365 -0.00014 0.00000 -0.00207 -0.00208 1.95157 A30 1.98137 0.00023 0.00000 0.00119 0.00119 1.98256 A31 1.27394 0.00037 0.00000 0.00322 0.00322 1.27716 A32 1.86659 -0.00010 0.00000 -0.00135 -0.00135 1.86524 A33 1.97827 -0.00011 0.00000 0.00053 0.00054 1.97881 A34 1.88032 -0.00022 0.00000 0.00186 0.00186 1.88218 A35 1.98546 -0.00019 0.00000 -0.00956 -0.00957 1.97589 A36 2.24140 0.00027 0.00000 0.00456 0.00455 2.24595 D1 0.00641 -0.00001 0.00000 -0.00050 -0.00051 0.00590 D2 -2.94944 -0.00019 0.00000 -0.00586 -0.00587 -2.95531 D3 2.96332 0.00006 0.00000 0.00293 0.00293 2.96625 D4 0.00748 -0.00012 0.00000 -0.00243 -0.00243 0.00505 D5 -0.02891 0.00005 0.00000 0.00181 0.00181 -0.02710 D6 3.13155 0.00001 0.00000 0.00006 0.00006 3.13161 D7 -2.98229 -0.00006 0.00000 -0.00212 -0.00211 -2.98440 D8 0.17817 -0.00011 0.00000 -0.00386 -0.00386 0.17431 D9 0.64870 -0.00021 0.00000 -0.00825 -0.00825 0.64045 D10 -0.80539 0.00008 0.00000 0.00355 0.00354 -0.80185 D11 -2.86260 -0.00001 0.00000 -0.00076 -0.00076 -2.86336 D12 -2.68408 -0.00014 0.00000 -0.00460 -0.00460 -2.68868 D13 2.14501 0.00015 0.00000 0.00721 0.00720 2.15221 D14 0.08780 0.00006 0.00000 0.00290 0.00289 0.09069 D15 0.01971 -0.00004 0.00000 -0.00110 -0.00109 0.01862 D16 -3.13931 -0.00003 0.00000 -0.00017 -0.00017 -3.13948 D17 2.97266 0.00014 0.00000 0.00454 0.00454 2.97721 D18 -0.18636 0.00015 0.00000 0.00547 0.00547 -0.18089 D19 -0.63200 0.00007 0.00000 -0.00190 -0.00190 -0.63390 D20 0.78478 0.00011 0.00000 0.00448 0.00448 0.78925 D21 2.85638 0.00010 0.00000 0.00457 0.00457 2.86095 D22 2.70175 -0.00008 0.00000 -0.00743 -0.00743 2.69431 D23 -2.16467 -0.00004 0.00000 -0.00105 -0.00106 -2.16572 D24 -0.09306 -0.00005 0.00000 -0.00096 -0.00096 -0.09402 D25 -0.02429 0.00004 0.00000 0.00144 0.00144 -0.02285 D26 3.12195 0.00002 0.00000 0.00107 0.00107 3.12302 D27 3.13548 0.00003 0.00000 0.00047 0.00047 3.13595 D28 -0.00147 0.00002 0.00000 0.00010 0.00010 -0.00137 D29 0.00143 0.00000 0.00000 -0.00013 -0.00013 0.00130 D30 -3.13624 0.00000 0.00000 -0.00005 -0.00005 -3.13629 D31 3.13856 0.00001 0.00000 0.00023 0.00023 3.13878 D32 0.00089 0.00002 0.00000 0.00030 0.00030 0.00119 D33 0.02557 -0.00004 0.00000 -0.00152 -0.00152 0.02406 D34 -3.13569 0.00001 0.00000 0.00030 0.00031 -3.13539 D35 -3.12010 -0.00005 0.00000 -0.00160 -0.00160 -3.12169 D36 0.00182 0.00001 0.00000 0.00022 0.00023 0.00205 D37 0.88218 0.00007 0.00000 0.00026 0.00028 0.88245 D38 2.69512 -0.00005 0.00000 0.00335 0.00336 2.69847 D39 -1.02158 0.00014 0.00000 0.00977 0.00979 -1.01179 D40 -1.27909 -0.00009 0.00000 -0.00078 -0.00080 -1.27988 D41 0.53385 -0.00022 0.00000 0.00230 0.00228 0.53614 D42 3.10034 -0.00003 0.00000 0.00873 0.00872 3.10906 D43 3.06732 -0.00007 0.00000 0.00043 0.00043 3.06775 D44 -1.40292 -0.00019 0.00000 0.00351 0.00351 -1.39941 D45 1.16356 -0.00001 0.00000 0.00994 0.00994 1.17351 D46 -0.87899 0.00001 0.00000 -0.00091 -0.00090 -0.87989 D47 -2.67386 -0.00003 0.00000 0.00016 0.00016 -2.67371 D48 1.01557 0.00006 0.00000 0.00251 0.00251 1.01808 D49 1.29325 0.00001 0.00000 -0.00267 -0.00267 1.29058 D50 -0.50163 -0.00003 0.00000 -0.00160 -0.00160 -0.50324 D51 -3.09538 0.00006 0.00000 0.00075 0.00074 -3.09464 D52 -3.06140 -0.00001 0.00000 -0.00209 -0.00208 -3.06348 D53 1.42691 -0.00005 0.00000 -0.00102 -0.00102 1.42589 D54 -1.16684 0.00004 0.00000 0.00133 0.00133 -1.16551 Item Value Threshold Converged? Maximum Force 0.001125 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.032435 0.001800 NO RMS Displacement 0.005123 0.001200 NO Predicted change in Energy=-1.723601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774914 -0.710214 -0.472902 2 6 0 0.811696 0.748378 -0.414177 3 6 0 2.010464 1.379945 0.123207 4 6 0 3.071059 0.645835 0.537255 5 6 0 3.032222 -0.800618 0.483084 6 6 0 1.935114 -1.443751 0.016004 7 6 0 -0.402239 -1.351659 -0.774449 8 6 0 -0.330476 1.473058 -0.654419 9 1 0 2.023064 2.469067 0.162861 10 1 0 3.975116 1.115510 0.923480 11 1 0 3.908562 -1.345706 0.832354 12 1 0 1.888838 -2.531911 -0.025509 13 1 0 -1.129188 -0.976210 -1.488885 14 1 0 -1.084660 1.198390 -1.385292 15 16 0 -1.601518 0.018328 0.735134 16 8 0 -2.952327 0.050400 0.281014 17 8 0 -1.113076 -0.050514 2.070811 18 1 0 -0.534997 -2.409609 -0.581087 19 1 0 -0.404415 2.516869 -0.372139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460237 0.000000 3 C 2.500138 1.457636 0.000000 4 C 2.851591 2.453663 1.354701 0.000000 5 C 2.453064 2.852228 2.434821 1.447988 0.000000 6 C 1.457110 2.500511 2.826735 2.434840 1.354781 7 C 1.374071 2.452261 3.753475 4.215964 3.698724 8 C 2.453877 1.373839 2.468475 3.697949 4.215597 9 H 3.474176 2.182007 1.089917 2.136034 3.436828 10 H 3.940106 3.454177 2.137807 1.089533 2.180491 11 H 3.453591 3.940762 3.396298 2.180534 1.089533 12 H 2.181643 3.474420 3.916570 3.436920 2.136205 13 H 2.174530 2.810023 4.243550 4.937444 4.608344 14 H 2.816601 2.177553 3.447945 4.612104 4.943236 15 S 2.763613 2.770829 3.908308 4.718676 4.712298 16 O 3.878047 3.890801 5.140223 6.058167 6.048132 17 O 3.235766 3.243168 3.949161 4.510397 4.501892 18 H 2.148374 3.437196 4.619103 4.856961 4.055412 19 H 3.437300 2.146684 2.714701 4.050517 4.852587 6 7 8 9 10 6 C 0.000000 7 C 2.469112 0.000000 8 C 3.753684 2.828177 0.000000 9 H 3.916561 4.621535 2.683119 0.000000 10 H 3.396312 5.303877 4.599535 2.494226 0.000000 11 H 2.137882 4.600528 5.303336 4.307646 2.463801 12 H 1.089934 2.683829 4.621760 5.006324 4.307762 13 H 3.445756 1.086203 2.707986 4.953270 6.020690 14 H 4.250126 2.709534 1.085547 3.697207 5.562250 15 S 3.893917 2.365159 2.379632 4.412620 5.686663 16 O 5.117597 3.095597 3.126196 5.533392 7.038231 17 O 3.931260 3.208391 3.218791 4.452407 5.344687 18 H 2.718611 1.083638 3.888741 5.558651 5.918724 19 H 4.616336 3.889391 1.083831 2.486194 4.777313 11 12 13 14 15 11 H 0.000000 12 H 2.494453 0.000000 13 H 5.559101 3.697317 0.000000 14 H 6.026827 4.960427 2.177521 0.000000 15 S 5.677238 4.389178 2.481624 2.481107 0.000000 16 O 7.023168 5.495377 2.740494 2.753659 1.425461 17 O 5.331805 4.423050 3.678125 3.674944 1.423850 18 H 4.782774 2.489699 1.797718 3.737181 2.960537 19 H 5.913718 5.556018 3.738184 1.796552 2.983591 16 17 18 19 16 O 0.000000 17 O 2.568347 0.000000 18 H 3.555045 3.596118 0.000000 19 H 3.605820 3.614092 4.932635 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651203 -0.721202 -0.656120 2 6 0 0.659975 0.738951 -0.643102 3 6 0 1.810735 1.409458 -0.050756 4 6 0 2.854218 0.708728 0.454554 5 6 0 2.842899 -0.739188 0.445547 6 6 0 1.789199 -1.417131 -0.069760 7 6 0 -0.493132 -1.393698 -1.011529 8 6 0 -0.476024 1.434252 -0.979997 9 1 0 1.802726 2.499336 -0.046176 10 1 0 3.723414 1.207171 0.882495 11 1 0 3.703617 -1.256509 0.868185 12 1 0 1.763712 -2.506732 -0.078391 13 1 0 -1.178293 -1.054700 -1.783197 14 1 0 -1.176543 1.122543 -1.748452 15 16 0 -1.810337 0.000905 0.371955 16 8 0 -3.129173 -0.006603 -0.168927 17 8 0 -1.408533 -0.016432 1.737825 18 1 0 -0.620649 -2.447272 -0.792456 19 1 0 -0.585374 2.484931 -0.737503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0020157 0.7018894 0.6555709 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7345629138 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: "H:\Desktop\labs\year_3\Comp_TS\chele_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006600 -0.000586 -0.000768 Ang= 0.76 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) = 0.401042802775E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 -0.000490731 -0.000414253 0.000059887 2 6 -0.000498895 0.000668256 0.000077305 3 6 0.000133417 0.000137030 0.000108689 4 6 0.000015356 0.000195811 -0.000050505 5 6 -0.000008177 -0.000203609 -0.000029112 6 6 0.000278647 -0.000179208 0.000028310 7 6 0.000472227 0.000286722 -0.000568685 8 6 0.000598094 -0.000309247 -0.000403171 9 1 -0.000030068 0.000007478 0.000037566 10 1 0.000014062 -0.000003030 -0.000005716 11 1 0.000008443 0.000001638 0.000011365 12 1 -0.000013533 -0.000008168 0.000019513 13 1 -0.000281042 -0.000229912 0.000108292 14 1 -0.000067256 0.000020006 0.000009497 15 16 -0.000325645 -0.000133583 0.000605886 16 8 0.000033594 0.000218495 -0.000096962 17 8 -0.000078754 0.000015620 0.000098243 18 1 0.000170451 -0.000047797 -0.000015057 19 1 0.000069810 -0.000022250 0.000004656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668256 RMS 0.000242745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529204 RMS 0.000112181 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.05661 0.00496 0.00764 0.01047 0.01157 Eigenvalues --- 0.01239 0.01354 0.01494 0.01891 0.02261 Eigenvalues --- 0.02408 0.02655 0.02749 0.02940 0.03032 Eigenvalues --- 0.03404 0.03523 0.03951 0.04250 0.04578 Eigenvalues --- 0.04877 0.04913 0.05574 0.06553 0.10098 Eigenvalues --- 0.10391 0.10907 0.11088 0.11402 0.11520 Eigenvalues --- 0.14989 0.15386 0.16097 0.25645 0.25781 Eigenvalues --- 0.26166 0.26331 0.26944 0.27094 0.27707 Eigenvalues --- 0.28126 0.32981 0.37118 0.39922 0.48322 Eigenvalues --- 0.49854 0.51297 0.51964 0.53430 0.54239 Eigenvalues --- 0.71867 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.58717 -0.57817 0.22672 -0.19956 0.19325 D22 A31 A22 D45 D39 1 -0.16555 0.16270 0.11847 -0.11729 -0.09740 RFO step: Lambda0=6.841273149D-06 Lambda=-1.60567839D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00516477 RMS(Int)= 0.00001091 Iteration 2 RMS(Cart)= 0.00001381 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75945 0.00033 0.00000 -0.00022 -0.00022 2.75923 R2 2.75354 0.00029 0.00000 -0.00010 -0.00010 2.75344 R3 2.59662 -0.00024 0.00000 0.00040 0.00040 2.59702 R4 2.75453 0.00017 0.00000 -0.00062 -0.00062 2.75391 R5 2.59618 -0.00053 0.00000 -0.00007 -0.00007 2.59611 R6 2.56001 0.00004 0.00000 0.00059 0.00059 2.56060 R7 2.05964 0.00001 0.00000 -0.00007 -0.00007 2.05958 R8 2.73630 0.00026 0.00000 -0.00010 -0.00010 2.73620 R9 2.05892 0.00001 0.00000 0.00001 0.00001 2.05892 R10 2.56016 0.00002 0.00000 0.00056 0.00056 2.56072 R11 2.05892 0.00001 0.00000 0.00000 0.00000 2.05892 R12 2.05968 0.00001 0.00000 -0.00010 -0.00010 2.05958 R13 2.05263 0.00004 0.00000 -0.00039 -0.00039 2.05223 R14 4.46950 0.00046 0.00000 0.00638 0.00637 4.47587 R15 2.04778 0.00002 0.00000 0.00034 0.00034 2.04812 R16 2.05139 0.00004 0.00000 0.00028 0.00028 2.05167 R17 4.49685 0.00030 0.00000 -0.01576 -0.01576 4.48109 R18 2.04814 -0.00002 0.00000 0.00041 0.00041 2.04855 R19 2.69373 0.00000 0.00000 0.00005 0.00005 2.69378 R20 2.69069 0.00006 0.00000 0.00005 0.00005 2.69073 A1 2.05930 -0.00003 0.00000 0.00016 0.00016 2.05946 A2 2.09059 -0.00004 0.00000 -0.00047 -0.00047 2.09012 A3 2.11853 0.00008 0.00000 0.00084 0.00084 2.11937 A4 2.05820 0.00001 0.00000 0.00060 0.00060 2.05880 A5 2.09315 -0.00004 0.00000 -0.00176 -0.00176 2.09138 A6 2.11723 0.00004 0.00000 0.00169 0.00169 2.11892 A7 2.11969 -0.00004 0.00000 -0.00062 -0.00062 2.11907 A8 2.04416 0.00001 0.00000 0.00025 0.00025 2.04442 A9 2.11921 0.00003 0.00000 0.00037 0.00037 2.11957 A10 2.10469 0.00006 0.00000 0.00018 0.00018 2.10488 A11 2.12277 -0.00002 0.00000 -0.00008 -0.00008 2.12269 A12 2.05572 -0.00004 0.00000 -0.00011 -0.00011 2.05561 A13 2.10462 0.00004 0.00000 0.00017 0.00017 2.10479 A14 2.05579 -0.00003 0.00000 -0.00012 -0.00012 2.05567 A15 2.12277 -0.00001 0.00000 -0.00006 -0.00006 2.12272 A16 2.11940 -0.00005 0.00000 -0.00052 -0.00052 2.11887 A17 2.04431 0.00002 0.00000 0.00023 0.00023 2.04454 A18 2.11935 0.00003 0.00000 0.00030 0.00030 2.11965 A19 2.16076 0.00017 0.00000 0.00447 0.00447 2.16523 A20 1.59472 0.00001 0.00000 -0.00134 -0.00134 1.59338 A21 2.11946 -0.00009 0.00000 -0.00252 -0.00252 2.11694 A22 1.45075 -0.00003 0.00000 -0.00168 -0.00167 1.44908 A23 1.95286 -0.00007 0.00000 -0.00161 -0.00161 1.95125 A24 1.97088 0.00006 0.00000 0.00344 0.00344 1.97432 A25 2.16743 0.00009 0.00000 0.00192 0.00190 2.16933 A26 1.59028 0.00010 0.00000 0.00252 0.00252 1.59280 A27 2.11669 -0.00011 0.00000 -0.00237 -0.00237 2.11432 A28 1.43778 0.00001 0.00000 0.00676 0.00676 1.44454 A29 1.95157 0.00000 0.00000 -0.00132 -0.00132 1.95025 A30 1.98256 -0.00007 0.00000 -0.00330 -0.00330 1.97926 A31 1.27716 -0.00019 0.00000 0.00016 0.00015 1.27731 A32 1.86524 0.00002 0.00000 -0.00066 -0.00066 1.86457 A33 1.97881 0.00014 0.00000 0.00424 0.00424 1.98305 A34 1.88218 -0.00007 0.00000 -0.00359 -0.00359 1.87859 A35 1.97589 0.00006 0.00000 0.00079 0.00078 1.97667 A36 2.24595 -0.00003 0.00000 -0.00057 -0.00058 2.24537 D1 0.00590 -0.00004 0.00000 -0.00289 -0.00289 0.00301 D2 -2.95531 -0.00011 0.00000 -0.00630 -0.00630 -2.96161 D3 2.96625 0.00004 0.00000 0.00045 0.00045 2.96670 D4 0.00505 -0.00003 0.00000 -0.00296 -0.00296 0.00209 D5 -0.02710 0.00002 0.00000 0.00119 0.00119 -0.02591 D6 3.13161 0.00002 0.00000 0.00065 0.00065 3.13226 D7 -2.98440 -0.00005 0.00000 -0.00207 -0.00207 -2.98647 D8 0.17431 -0.00005 0.00000 -0.00261 -0.00261 0.17170 D9 0.64045 -0.00010 0.00000 0.00111 0.00111 0.64156 D10 -0.80185 -0.00007 0.00000 0.00432 0.00432 -0.79753 D11 -2.86336 -0.00011 0.00000 0.00194 0.00194 -2.86142 D12 -2.68868 -0.00003 0.00000 0.00449 0.00449 -2.68419 D13 2.15221 0.00001 0.00000 0.00770 0.00770 2.15990 D14 0.09069 -0.00004 0.00000 0.00532 0.00532 0.09601 D15 0.01862 0.00003 0.00000 0.00312 0.00312 0.02174 D16 -3.13948 0.00001 0.00000 0.00308 0.00308 -3.13639 D17 2.97721 0.00010 0.00000 0.00621 0.00621 2.98342 D18 -0.18089 0.00008 0.00000 0.00617 0.00617 -0.17471 D19 -0.63390 0.00006 0.00000 -0.00529 -0.00529 -0.63919 D20 0.78925 0.00014 0.00000 0.00447 0.00448 0.79373 D21 2.86095 0.00008 0.00000 0.00137 0.00137 2.86232 D22 2.69431 -0.00001 0.00000 -0.00869 -0.00869 2.68562 D23 -2.16572 0.00007 0.00000 0.00107 0.00108 -2.16464 D24 -0.09402 0.00001 0.00000 -0.00203 -0.00203 -0.09605 D25 -0.02285 -0.00001 0.00000 -0.00151 -0.00151 -0.02436 D26 3.12302 -0.00002 0.00000 -0.00140 -0.00140 3.12161 D27 3.13595 0.00001 0.00000 -0.00147 -0.00147 3.13449 D28 -0.00137 0.00000 0.00000 -0.00136 -0.00136 -0.00273 D29 0.00130 0.00000 0.00000 -0.00034 -0.00034 0.00096 D30 -3.13629 0.00000 0.00000 -0.00016 -0.00016 -3.13645 D31 3.13878 0.00000 0.00000 -0.00045 -0.00044 3.13834 D32 0.00119 0.00000 0.00000 -0.00026 -0.00026 0.00093 D33 0.02406 0.00000 0.00000 0.00047 0.00047 0.02453 D34 -3.13539 0.00001 0.00000 0.00103 0.00103 -3.13435 D35 -3.12169 -0.00001 0.00000 0.00028 0.00028 -3.12141 D36 0.00205 0.00000 0.00000 0.00085 0.00085 0.00289 D37 0.88245 0.00003 0.00000 0.00013 0.00013 0.88258 D38 2.69847 -0.00010 0.00000 -0.00352 -0.00352 2.69495 D39 -1.01179 0.00005 0.00000 -0.00006 -0.00006 -1.01185 D40 -1.27988 -0.00014 0.00000 -0.00464 -0.00464 -1.28453 D41 0.53614 -0.00026 0.00000 -0.00829 -0.00829 0.52784 D42 3.10906 -0.00011 0.00000 -0.00483 -0.00483 3.10423 D43 3.06775 -0.00006 0.00000 -0.00232 -0.00232 3.06543 D44 -1.39941 -0.00018 0.00000 -0.00597 -0.00597 -1.40539 D45 1.17351 -0.00003 0.00000 -0.00251 -0.00251 1.17100 D46 -0.87989 -0.00010 0.00000 -0.00175 -0.00176 -0.88165 D47 -2.67371 -0.00009 0.00000 -0.00193 -0.00193 -2.67564 D48 1.01808 -0.00003 0.00000 0.00284 0.00283 1.02091 D49 1.29058 -0.00002 0.00000 -0.00064 -0.00063 1.28994 D50 -0.50324 -0.00001 0.00000 -0.00082 -0.00081 -0.50405 D51 -3.09464 0.00005 0.00000 0.00395 0.00396 -3.09068 D52 -3.06348 -0.00001 0.00000 0.00066 0.00066 -3.06282 D53 1.42589 0.00000 0.00000 0.00048 0.00048 1.42637 D54 -1.16551 0.00006 0.00000 0.00525 0.00525 -1.16026 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.022658 0.001800 NO RMS Displacement 0.005166 0.001200 NO Predicted change in Energy=-4.613557D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775274 -0.711819 -0.470483 2 6 0 0.810716 0.746608 -0.409721 3 6 0 2.008476 1.379178 0.127844 4 6 0 3.071548 0.645448 0.537210 5 6 0 3.035133 -0.800867 0.479191 6 6 0 1.937688 -1.445031 0.013468 7 6 0 -0.401753 -1.353448 -0.773106 8 6 0 -0.332494 1.468624 -0.652812 9 1 0 2.018550 2.468133 0.171624 10 1 0 3.975772 1.115565 0.922511 11 1 0 3.913445 -1.345230 0.824612 12 1 0 1.892742 -2.533116 -0.030053 13 1 0 -1.131055 -0.981682 -1.486752 14 1 0 -1.082634 1.196903 -1.389149 15 16 0 -1.602502 0.023916 0.733878 16 8 0 -2.951504 0.060154 0.274646 17 8 0 -1.120010 -0.038524 2.072056 18 1 0 -0.532148 -2.411679 -0.578673 19 1 0 -0.407092 2.512451 -0.369944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460122 0.000000 3 C 2.500210 1.457309 0.000000 4 C 2.851403 2.453217 1.355013 0.000000 5 C 2.452912 2.851819 2.435172 1.447936 0.000000 6 C 1.457058 2.500487 2.827410 2.435169 1.355076 7 C 1.374285 2.452012 3.753420 4.216199 3.699430 8 C 2.452493 1.373801 2.469325 3.698820 4.215795 9 H 3.474210 2.181851 1.089882 2.136501 3.437208 10 H 3.939919 3.453773 2.138046 1.089536 2.180378 11 H 3.453492 3.940341 3.396585 2.180411 1.089532 12 H 2.181705 3.474408 3.917189 3.437243 2.136603 13 H 2.177089 2.813797 4.247026 4.940227 4.610287 14 H 2.817621 2.178720 3.448109 4.612179 4.943459 15 S 2.765070 2.766537 3.904251 4.719293 4.717287 16 O 3.878148 3.885084 5.134470 6.057117 6.051696 17 O 3.241903 3.240887 3.946804 4.515831 4.514820 18 H 2.147226 3.436074 4.617849 4.855703 4.054539 19 H 3.435697 2.145424 2.714235 4.050872 4.852630 6 7 8 9 10 6 C 0.000000 7 C 2.469832 0.000000 8 C 3.753271 2.825484 0.000000 9 H 3.917193 4.621132 2.684422 0.000000 10 H 3.396586 5.304137 4.600810 2.494792 0.000000 11 H 2.138113 4.601489 5.303636 4.307988 2.463531 12 H 1.089882 2.684856 4.620977 5.006894 4.308047 13 H 3.447106 1.085994 2.708718 4.956959 6.023510 14 H 4.250823 2.710609 1.085696 3.697213 5.562181 15 S 3.899967 2.368530 2.371290 4.404809 5.687216 16 O 5.122304 3.097949 3.114994 5.523624 7.037101 17 O 3.945322 3.215567 3.211944 4.443594 5.349801 18 H 2.717560 1.083817 3.886143 5.557119 5.917462 19 H 4.615914 3.886869 1.084045 2.485759 4.778204 11 12 13 14 15 11 H 0.000000 12 H 2.494948 0.000000 13 H 5.560715 3.697603 0.000000 14 H 6.026938 4.961154 2.181307 0.000000 15 S 5.684054 4.397583 2.482879 2.480606 0.000000 16 O 7.028876 5.503146 2.738974 2.748288 1.425488 17 O 5.347828 4.440554 3.681682 3.675271 1.423874 18 H 4.782240 2.489141 1.796716 3.739220 2.966575 19 H 5.914027 5.555404 3.739030 1.796052 2.973254 16 17 18 19 16 O 0.000000 17 O 2.568033 0.000000 18 H 3.562498 3.606080 0.000000 19 H 3.592115 3.602650 4.930138 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653856 -0.729523 -0.646092 2 6 0 0.657048 0.730596 -0.646121 3 6 0 1.805045 1.411379 -0.060982 4 6 0 2.853411 0.719059 0.446643 5 6 0 2.848836 -0.728869 0.448823 6 6 0 1.796502 -1.416016 -0.057784 7 6 0 -0.488480 -1.409082 -0.995272 8 6 0 -0.481803 1.416393 -0.992575 9 1 0 1.791179 2.501170 -0.063634 10 1 0 3.721539 1.224724 0.868239 11 1 0 3.713334 -1.238788 0.872738 12 1 0 1.775541 -2.505696 -0.057137 13 1 0 -1.177142 -1.083657 -1.769368 14 1 0 -1.177329 1.097640 -1.762884 15 16 0 -1.810659 0.003170 0.371228 16 8 0 -3.127570 -0.009622 -0.174294 17 8 0 -1.414639 0.007364 1.738916 18 1 0 -0.610668 -2.460889 -0.764117 19 1 0 -0.594743 2.469222 -0.760307 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0043098 0.7014797 0.6551005 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7290726118 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: "H:\Desktop\labs\year_3\Comp_TS\chele_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005590 0.000166 -0.000896 Ang= 0.65 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) = 0.400635931192E-02 A.U. after 15 cycles NFock= 14 Conv=0.97D-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 -0.000384212 -0.000120488 -0.000195681 2 6 0.000100865 -0.000104161 -0.000246057 3 6 0.000155415 -0.000051273 0.000210128 4 6 -0.000124080 0.000189867 -0.000084861 5 6 -0.000168698 -0.000195235 -0.000107906 6 6 0.000242769 0.000033825 0.000217774 7 6 0.000328164 0.000038851 -0.000012204 8 6 -0.000004656 0.000409476 -0.000066326 9 1 0.000011942 -0.000000752 0.000017400 10 1 -0.000005825 0.000006512 -0.000001071 11 1 -0.000004824 -0.000006208 -0.000003143 12 1 0.000017783 0.000000495 -0.000000107 13 1 -0.000100938 -0.000016694 0.000145218 14 1 0.000034451 -0.000126547 0.000016642 15 16 -0.000060013 -0.000205093 0.000133711 16 8 -0.000057069 0.000176230 -0.000045612 17 8 -0.000055681 -0.000016260 0.000069558 18 1 0.000102987 -0.000051227 -0.000040956 19 1 -0.000028379 0.000038682 -0.000006509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409476 RMS 0.000135988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261146 RMS 0.000063422 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05614 0.00362 0.00595 0.00789 0.01136 Eigenvalues --- 0.01208 0.01337 0.01665 0.01907 0.02242 Eigenvalues --- 0.02347 0.02661 0.02750 0.02957 0.03075 Eigenvalues --- 0.03404 0.03502 0.04053 0.04087 0.04618 Eigenvalues --- 0.04914 0.04947 0.05609 0.06547 0.10113 Eigenvalues --- 0.10367 0.10907 0.11137 0.11399 0.11521 Eigenvalues --- 0.14994 0.15389 0.16114 0.25647 0.25787 Eigenvalues --- 0.26168 0.26333 0.26932 0.27094 0.27707 Eigenvalues --- 0.28126 0.33090 0.37195 0.39777 0.48347 Eigenvalues --- 0.49855 0.51300 0.51983 0.53426 0.54239 Eigenvalues --- 0.71945 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.60815 -0.56864 0.21352 -0.20636 0.17414 A31 D22 A22 D50 A28 1 0.15751 -0.14842 0.12750 -0.10787 0.09781 RFO step: Lambda0=1.294372558D-06 Lambda=-8.75454465D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00541049 RMS(Int)= 0.00001371 Iteration 2 RMS(Cart)= 0.00001550 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75923 0.00011 0.00000 -0.00057 -0.00057 2.75866 R2 2.75344 0.00014 0.00000 0.00047 0.00047 2.75391 R3 2.59702 -0.00026 0.00000 -0.00023 -0.00023 2.59679 R4 2.75391 0.00009 0.00000 0.00000 0.00000 2.75392 R5 2.59611 0.00015 0.00000 0.00180 0.00180 2.59791 R6 2.56060 -0.00018 0.00000 -0.00035 -0.00035 2.56026 R7 2.05958 0.00000 0.00000 0.00001 0.00001 2.05958 R8 2.73620 0.00011 0.00000 -0.00004 -0.00004 2.73617 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05893 R10 2.56072 -0.00021 0.00000 -0.00051 -0.00051 2.56021 R11 2.05892 0.00000 0.00000 0.00002 0.00002 2.05893 R12 2.05958 0.00000 0.00000 -0.00001 -0.00001 2.05957 R13 2.05223 -0.00003 0.00000 -0.00035 -0.00035 2.05188 R14 4.47587 0.00014 0.00000 0.00482 0.00483 4.48070 R15 2.04812 0.00003 0.00000 0.00001 0.00001 2.04812 R16 2.05167 0.00000 0.00000 0.00034 0.00034 2.05201 R17 4.48109 0.00019 0.00000 -0.01144 -0.01145 4.46964 R18 2.04855 0.00004 0.00000 -0.00007 -0.00007 2.04848 R19 2.69378 0.00007 0.00000 0.00043 0.00043 2.69421 R20 2.69073 0.00005 0.00000 0.00010 0.00010 2.69084 A1 2.05946 -0.00005 0.00000 -0.00024 -0.00024 2.05921 A2 2.09012 0.00007 0.00000 0.00131 0.00130 2.09142 A3 2.11937 -0.00002 0.00000 -0.00099 -0.00099 2.11838 A4 2.05880 -0.00002 0.00000 0.00012 0.00012 2.05892 A5 2.09138 0.00001 0.00000 0.00067 0.00066 2.09204 A6 2.11892 0.00001 0.00000 -0.00104 -0.00104 2.11788 A7 2.11907 -0.00001 0.00000 0.00000 0.00000 2.11907 A8 2.04442 0.00002 0.00000 0.00013 0.00014 2.04456 A9 2.11957 -0.00002 0.00000 -0.00014 -0.00014 2.11943 A10 2.10488 0.00003 0.00000 -0.00006 -0.00006 2.10482 A11 2.12269 -0.00002 0.00000 0.00002 0.00002 2.12271 A12 2.05561 -0.00001 0.00000 0.00003 0.00003 2.05564 A13 2.10479 0.00003 0.00000 -0.00003 -0.00003 2.10477 A14 2.05567 -0.00001 0.00000 -0.00001 -0.00001 2.05566 A15 2.12272 -0.00003 0.00000 0.00003 0.00003 2.12275 A16 2.11887 0.00000 0.00000 0.00010 0.00010 2.11897 A17 2.04454 0.00001 0.00000 -0.00002 -0.00002 2.04452 A18 2.11965 -0.00002 0.00000 -0.00009 -0.00009 2.11956 A19 2.16523 0.00001 0.00000 0.00068 0.00067 2.16589 A20 1.59338 0.00004 0.00000 -0.00013 -0.00014 1.59325 A21 2.11694 -0.00002 0.00000 -0.00082 -0.00082 2.11612 A22 1.44908 -0.00010 0.00000 -0.00578 -0.00577 1.44331 A23 1.95125 0.00001 0.00000 0.00081 0.00082 1.95207 A24 1.97432 0.00005 0.00000 0.00409 0.00409 1.97842 A25 2.16933 -0.00010 0.00000 -0.00304 -0.00305 2.16628 A26 1.59280 -0.00005 0.00000 0.00225 0.00225 1.59506 A27 2.11432 0.00007 0.00000 0.00050 0.00050 2.11482 A28 1.44454 -0.00002 0.00000 0.00213 0.00214 1.44668 A29 1.95025 0.00003 0.00000 0.00131 0.00131 1.95156 A30 1.97926 0.00001 0.00000 -0.00167 -0.00167 1.97759 A31 1.27731 0.00001 0.00000 0.00239 0.00239 1.27970 A32 1.86457 0.00006 0.00000 0.00110 0.00111 1.86568 A33 1.98305 0.00000 0.00000 0.00169 0.00168 1.98473 A34 1.87859 -0.00007 0.00000 -0.00670 -0.00670 1.87190 A35 1.97667 0.00003 0.00000 0.00367 0.00366 1.98033 A36 2.24537 -0.00002 0.00000 -0.00078 -0.00079 2.24457 D1 0.00301 -0.00003 0.00000 -0.00359 -0.00360 -0.00059 D2 -2.96161 0.00000 0.00000 -0.00189 -0.00190 -2.96351 D3 2.96670 -0.00004 0.00000 -0.00324 -0.00324 2.96346 D4 0.00209 -0.00001 0.00000 -0.00154 -0.00155 0.00054 D5 -0.02591 0.00000 0.00000 -0.00012 -0.00012 -0.02603 D6 3.13226 0.00001 0.00000 0.00050 0.00050 3.13276 D7 -2.98647 0.00000 0.00000 -0.00073 -0.00073 -2.98719 D8 0.17170 0.00001 0.00000 -0.00011 -0.00011 0.17160 D9 0.64156 -0.00007 0.00000 -0.00127 -0.00127 0.64029 D10 -0.79753 0.00002 0.00000 0.00585 0.00584 -0.79169 D11 -2.86142 -0.00006 0.00000 0.00123 0.00122 -2.86020 D12 -2.68419 -0.00008 0.00000 -0.00081 -0.00082 -2.68501 D13 2.15990 0.00001 0.00000 0.00630 0.00630 2.16620 D14 0.09601 -0.00008 0.00000 0.00168 0.00168 0.09769 D15 0.02174 0.00005 0.00000 0.00530 0.00530 0.02704 D16 -3.13639 0.00002 0.00000 0.00481 0.00481 -3.13158 D17 2.98342 0.00002 0.00000 0.00376 0.00376 2.98718 D18 -0.17471 -0.00001 0.00000 0.00327 0.00327 -0.17144 D19 -0.63919 0.00003 0.00000 -0.00451 -0.00451 -0.64370 D20 0.79373 -0.00002 0.00000 -0.00016 -0.00017 0.79356 D21 2.86232 -0.00001 0.00000 -0.00045 -0.00045 2.86188 D22 2.68562 0.00006 0.00000 -0.00288 -0.00288 2.68274 D23 -2.16464 0.00001 0.00000 0.00147 0.00146 -2.16318 D24 -0.09605 0.00002 0.00000 0.00118 0.00118 -0.09487 D25 -0.02436 -0.00003 0.00000 -0.00317 -0.00317 -0.02753 D26 3.12161 -0.00002 0.00000 -0.00227 -0.00227 3.11935 D27 3.13449 -0.00001 0.00000 -0.00267 -0.00266 3.13182 D28 -0.00273 0.00000 0.00000 -0.00176 -0.00176 -0.00449 D29 0.00096 -0.00001 0.00000 -0.00077 -0.00077 0.00019 D30 -3.13645 0.00001 0.00000 -0.00009 -0.00009 -3.13654 D31 3.13834 -0.00002 0.00000 -0.00164 -0.00164 3.13670 D32 0.00093 0.00000 0.00000 -0.00096 -0.00096 -0.00004 D33 0.02453 0.00002 0.00000 0.00240 0.00240 0.02693 D34 -3.13435 0.00001 0.00000 0.00175 0.00175 -3.13260 D35 -3.12141 0.00001 0.00000 0.00170 0.00170 -3.11971 D36 0.00289 0.00000 0.00000 0.00105 0.00105 0.00394 D37 0.88258 -0.00001 0.00000 -0.00335 -0.00335 0.87923 D38 2.69495 -0.00010 0.00000 -0.01022 -0.01022 2.68473 D39 -1.01185 -0.00004 0.00000 -0.00798 -0.00798 -1.01982 D40 -1.28453 -0.00003 0.00000 -0.00437 -0.00438 -1.28890 D41 0.52784 -0.00012 0.00000 -0.01124 -0.01124 0.51660 D42 3.10423 -0.00006 0.00000 -0.00900 -0.00900 3.09523 D43 3.06543 0.00000 0.00000 -0.00301 -0.00301 3.06242 D44 -1.40539 -0.00009 0.00000 -0.00988 -0.00988 -1.41527 D45 1.17100 -0.00003 0.00000 -0.00764 -0.00764 1.16337 D46 -0.88165 0.00008 0.00000 0.00302 0.00301 -0.87863 D47 -2.67564 0.00000 0.00000 -0.00038 -0.00037 -2.67601 D48 1.02091 0.00008 0.00000 0.00509 0.00509 1.02600 D49 1.28994 -0.00001 0.00000 -0.00049 -0.00049 1.28945 D50 -0.50405 -0.00009 0.00000 -0.00389 -0.00388 -0.50793 D51 -3.09068 -0.00001 0.00000 0.00158 0.00158 -3.08910 D52 -3.06282 0.00002 0.00000 0.00178 0.00177 -3.06105 D53 1.42637 -0.00007 0.00000 -0.00162 -0.00161 1.42476 D54 -1.16026 0.00002 0.00000 0.00385 0.00385 -1.15641 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.025361 0.001800 NO RMS Displacement 0.005411 0.001200 NO Predicted change in Energy=-3.734221D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775739 -0.713297 -0.469433 2 6 0 0.810261 0.744825 -0.408062 3 6 0 2.006940 1.378027 0.131167 4 6 0 3.072252 0.645290 0.535855 5 6 0 3.038033 -0.800931 0.474699 6 6 0 1.940197 -1.445714 0.011544 7 6 0 -0.400512 -1.357145 -0.769795 8 6 0 -0.333869 1.467481 -0.650302 9 1 0 2.014510 2.466805 0.179686 10 1 0 3.976460 1.116032 0.920433 11 1 0 3.918247 -1.344621 0.816345 12 1 0 1.896349 -2.533808 -0.032744 13 1 0 -1.132789 -0.986768 -1.480833 14 1 0 -1.080770 1.195655 -1.390149 15 16 0 -1.604358 0.028286 0.731328 16 8 0 -2.950662 0.073574 0.264339 17 8 0 -1.130904 -0.033647 2.072812 18 1 0 -0.527994 -2.415470 -0.573928 19 1 0 -0.408975 2.511012 -0.366615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459822 0.000000 3 C 2.500042 1.457310 0.000000 4 C 2.851374 2.453057 1.354830 0.000000 5 C 2.452965 2.851595 2.434958 1.447918 0.000000 6 C 1.457304 2.500257 2.827061 2.434902 1.354807 7 C 1.374163 2.452570 3.753495 4.215988 3.698882 8 C 2.453515 1.374753 2.469430 3.699274 4.216757 9 H 3.474041 2.181943 1.089885 2.136257 3.436965 10 H 3.939897 3.453622 2.137894 1.089537 2.180383 11 H 3.453571 3.940119 3.396376 2.180396 1.089541 12 H 2.181908 3.474174 3.916829 3.436963 2.136306 13 H 2.177199 2.815084 4.248376 4.940953 4.610249 14 H 2.817525 2.178014 3.446972 4.610855 4.942525 15 S 2.767063 2.764421 3.901727 4.721185 4.722844 16 O 3.878614 3.879077 5.128074 6.056077 6.055863 17 O 3.249649 3.244823 3.950806 4.526556 4.530201 18 H 2.146633 3.435972 4.616673 4.854034 4.052518 19 H 3.436610 2.146549 2.714423 4.051458 4.853724 6 7 8 9 10 6 C 0.000000 7 C 2.469261 0.000000 8 C 3.754480 2.827938 0.000000 9 H 3.916835 4.621303 2.683731 0.000000 10 H 3.396320 5.303900 4.601050 2.494503 0.000000 11 H 2.137898 4.600835 5.304664 4.307728 2.463541 12 H 1.089878 2.683906 4.622290 5.006518 4.307754 13 H 3.446892 1.085810 2.711345 4.958829 6.024307 14 H 4.250626 2.713739 1.085875 3.696074 5.560639 15 S 3.905718 2.371083 2.365233 4.398510 5.688980 16 O 5.127635 3.101557 3.102765 5.512499 7.035780 17 O 3.959093 3.219556 3.209984 4.441825 5.360495 18 H 2.715727 1.083821 3.888551 5.555976 5.915635 19 H 4.617066 3.889121 1.084009 2.484689 4.778547 11 12 13 14 15 11 H 0.000000 12 H 2.494633 0.000000 13 H 5.560401 3.696752 0.000000 14 H 6.025927 4.961319 2.184926 0.000000 15 S 5.691334 4.404893 2.479187 2.477410 0.000000 16 O 7.035474 5.511825 2.733973 2.737314 1.425715 17 O 5.365752 4.455158 3.679244 3.675023 1.423929 18 H 4.780026 2.486830 1.797065 3.743261 2.972238 19 H 5.915248 5.556636 3.741638 1.796968 2.966201 16 17 18 19 16 O 0.000000 17 O 2.567799 0.000000 18 H 3.573143 3.611346 0.000000 19 H 3.577622 3.598232 4.932278 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656842 -0.734267 -0.640087 2 6 0 0.655246 0.725535 -0.647475 3 6 0 1.800425 1.413178 -0.064838 4 6 0 2.853272 0.727205 0.441639 5 6 0 2.854895 -0.720694 0.448683 6 6 0 1.803676 -1.413849 -0.051296 7 6 0 -0.483131 -1.420799 -0.982809 8 6 0 -0.486494 1.407104 -0.996530 9 1 0 1.780894 2.502881 -0.068825 10 1 0 3.720211 1.238020 0.859462 11 1 0 3.722983 -1.225491 0.871414 12 1 0 1.786725 -2.503579 -0.045424 13 1 0 -1.175983 -1.102728 -1.755965 14 1 0 -1.177949 1.082163 -1.768170 15 16 0 -1.811499 0.003071 0.369992 16 8 0 -3.125541 -0.007399 -0.183042 17 8 0 -1.424325 0.016162 1.740211 18 1 0 -0.599670 -2.471607 -0.744295 19 1 0 -0.602685 2.460608 -0.769144 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0060185 0.7008779 0.6542515 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6984772168 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: "H:\Desktop\labs\year_3\Comp_TS\chele_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002902 0.000343 -0.000834 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) = 0.400371961831E-02 A.U. after 16 cycles NFock= 15 Conv=0.24D-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 -0.000069171 -0.000001196 -0.000061295 2 6 -0.000174019 0.000275223 -0.000056756 3 6 -0.000095634 0.000042530 -0.000025023 4 6 0.000092774 0.000009924 0.000050506 5 6 0.000105473 -0.000016068 0.000013367 6 6 -0.000061471 -0.000046047 0.000018538 7 6 -0.000030798 0.000272827 0.000118371 8 6 0.000326355 -0.000327411 0.000023560 9 1 0.000011247 0.000011957 -0.000031854 10 1 -0.000001667 0.000002712 0.000020469 11 1 -0.000000122 -0.000003310 0.000015885 12 1 0.000003286 -0.000009938 -0.000016944 13 1 -0.000066771 -0.000094554 -0.000041879 14 1 -0.000001133 0.000040365 -0.000060279 15 16 -0.000029200 -0.000177159 0.000084695 16 8 -0.000003544 0.000080245 0.000022558 17 8 -0.000015549 -0.000006324 -0.000016512 18 1 0.000026742 -0.000041129 -0.000051825 19 1 -0.000016796 -0.000012647 -0.000005582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327411 RMS 0.000097096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336010 RMS 0.000048849 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.05481 0.00467 0.00620 0.00779 0.01128 Eigenvalues --- 0.01205 0.01334 0.01606 0.01920 0.02168 Eigenvalues --- 0.02345 0.02658 0.02750 0.02951 0.03089 Eigenvalues --- 0.03446 0.03536 0.04047 0.04151 0.04631 Eigenvalues --- 0.04907 0.04919 0.05601 0.06541 0.10156 Eigenvalues --- 0.10356 0.10907 0.11224 0.11397 0.11523 Eigenvalues --- 0.14995 0.15389 0.16112 0.25648 0.25792 Eigenvalues --- 0.26171 0.26336 0.26933 0.27104 0.27709 Eigenvalues --- 0.28125 0.33149 0.37297 0.39788 0.48466 Eigenvalues --- 0.49856 0.51305 0.52010 0.53434 0.54238 Eigenvalues --- 0.72031 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D12 1 -0.59672 -0.57742 -0.21987 0.20497 0.17294 D22 A31 A22 A28 D50 1 -0.15983 0.15561 0.12423 0.10034 -0.09933 RFO step: Lambda0=1.870872267D-08 Lambda=-2.98668240D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124942 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75866 -0.00003 0.00000 -0.00014 -0.00014 2.75853 R2 2.75391 0.00006 0.00000 -0.00001 -0.00001 2.75389 R3 2.59679 -0.00002 0.00000 0.00015 0.00015 2.59694 R4 2.75392 0.00001 0.00000 -0.00004 -0.00004 2.75387 R5 2.59791 -0.00034 0.00000 -0.00104 -0.00104 2.59686 R6 2.56026 0.00012 0.00000 0.00023 0.00023 2.56049 R7 2.05958 0.00001 0.00000 0.00002 0.00002 2.05960 R8 2.73617 0.00006 0.00000 0.00006 0.00006 2.73623 R9 2.05893 0.00001 0.00000 -0.00002 -0.00002 2.05891 R10 2.56021 0.00012 0.00000 0.00027 0.00026 2.56048 R11 2.05893 0.00001 0.00000 -0.00002 -0.00002 2.05892 R12 2.05957 0.00001 0.00000 0.00003 0.00003 2.05960 R13 2.05188 0.00004 0.00000 0.00016 0.00016 2.05204 R14 4.48070 -0.00006 0.00000 -0.00425 -0.00425 4.47645 R15 2.04812 0.00003 0.00000 0.00037 0.00037 2.04850 R16 2.05201 0.00003 0.00000 0.00007 0.00007 2.05208 R17 4.46964 0.00010 0.00000 0.00475 0.00475 4.47439 R18 2.04848 -0.00001 0.00000 0.00006 0.00006 2.04854 R19 2.69421 0.00000 0.00000 0.00003 0.00003 2.69424 R20 2.69084 -0.00002 0.00000 -0.00005 -0.00005 2.69078 A1 2.05921 0.00000 0.00000 -0.00009 -0.00009 2.05913 A2 2.09142 -0.00001 0.00000 -0.00012 -0.00012 2.09131 A3 2.11838 0.00001 0.00000 0.00006 0.00006 2.11845 A4 2.05892 0.00003 0.00000 0.00017 0.00017 2.05909 A5 2.09204 -0.00005 0.00000 -0.00088 -0.00088 2.09117 A6 2.11788 0.00002 0.00000 0.00075 0.00075 2.11863 A7 2.11907 0.00001 0.00000 0.00000 0.00000 2.11907 A8 2.04456 -0.00001 0.00000 0.00000 0.00000 2.04455 A9 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A10 2.10482 -0.00002 0.00000 -0.00009 -0.00009 2.10473 A11 2.12271 0.00001 0.00000 -0.00001 -0.00001 2.12270 A12 2.05564 0.00001 0.00000 0.00010 0.00010 2.05575 A13 2.10477 -0.00002 0.00000 -0.00004 -0.00004 2.10473 A14 2.05566 0.00001 0.00000 0.00008 0.00008 2.05574 A15 2.12275 0.00001 0.00000 -0.00004 -0.00004 2.12271 A16 2.11897 0.00001 0.00000 0.00008 0.00008 2.11905 A17 2.04452 -0.00001 0.00000 0.00004 0.00004 2.04456 A18 2.11956 0.00000 0.00000 -0.00012 -0.00012 2.11944 A19 2.16589 0.00004 0.00000 0.00120 0.00120 2.16709 A20 1.59325 0.00003 0.00000 0.00138 0.00138 1.59462 A21 2.11612 -0.00001 0.00000 -0.00088 -0.00088 2.11525 A22 1.44331 0.00005 0.00000 0.00182 0.00181 1.44513 A23 1.95207 -0.00005 0.00000 -0.00117 -0.00117 1.95089 A24 1.97842 -0.00001 0.00000 -0.00038 -0.00038 1.97804 A25 2.16628 0.00006 0.00000 0.00116 0.00116 2.16744 A26 1.59506 0.00008 0.00000 -0.00018 -0.00018 1.59488 A27 2.11482 -0.00006 0.00000 -0.00005 -0.00005 2.11477 A28 1.44668 0.00002 0.00000 0.00005 0.00005 1.44673 A29 1.95156 -0.00001 0.00000 -0.00101 -0.00101 1.95056 A30 1.97759 -0.00005 0.00000 0.00012 0.00012 1.97772 A31 1.27970 -0.00010 0.00000 -0.00087 -0.00087 1.27883 A32 1.86568 0.00003 0.00000 0.00082 0.00081 1.86650 A33 1.98473 0.00005 0.00000 -0.00027 -0.00027 1.98446 A34 1.87190 0.00002 0.00000 -0.00150 -0.00150 1.87039 A35 1.98033 0.00001 0.00000 0.00188 0.00188 1.98221 A36 2.24457 -0.00003 0.00000 -0.00031 -0.00031 2.24426 D1 -0.00059 -0.00001 0.00000 0.00000 0.00000 -0.00059 D2 -2.96351 0.00000 0.00000 -0.00032 -0.00032 -2.96382 D3 2.96346 -0.00001 0.00000 -0.00087 -0.00087 2.96259 D4 0.00054 0.00000 0.00000 -0.00119 -0.00119 -0.00064 D5 -0.02603 0.00001 0.00000 0.00050 0.00050 -0.02554 D6 3.13276 0.00001 0.00000 0.00047 0.00047 3.13323 D7 -2.98719 0.00001 0.00000 0.00140 0.00140 -2.98580 D8 0.17160 0.00001 0.00000 0.00137 0.00137 0.17297 D9 0.64029 0.00002 0.00000 0.00238 0.00238 0.64268 D10 -0.79169 -0.00006 0.00000 -0.00066 -0.00066 -0.79235 D11 -2.86020 -0.00006 0.00000 -0.00086 -0.00086 -2.86105 D12 -2.68501 0.00002 0.00000 0.00147 0.00147 -2.68354 D13 2.16620 -0.00006 0.00000 -0.00158 -0.00158 2.16462 D14 0.09769 -0.00006 0.00000 -0.00177 -0.00177 0.09592 D15 0.02704 -0.00001 0.00000 -0.00073 -0.00073 0.02631 D16 -3.13158 -0.00001 0.00000 -0.00084 -0.00084 -3.13242 D17 2.98718 -0.00002 0.00000 -0.00059 -0.00059 2.98659 D18 -0.17144 -0.00002 0.00000 -0.00070 -0.00070 -0.17214 D19 -0.64370 -0.00004 0.00000 0.00021 0.00021 -0.64349 D20 0.79356 0.00003 0.00000 0.00006 0.00006 0.79363 D21 2.86188 0.00000 0.00000 0.00007 0.00007 2.86195 D22 2.68274 -0.00004 0.00000 -0.00005 -0.00005 2.68269 D23 -2.16318 0.00003 0.00000 -0.00019 -0.00019 -2.16338 D24 -0.09487 0.00001 0.00000 -0.00018 -0.00018 -0.09506 D25 -0.02753 0.00002 0.00000 0.00098 0.00098 -0.02655 D26 3.11935 0.00001 0.00000 0.00103 0.00103 3.12038 D27 3.13182 0.00002 0.00000 0.00109 0.00109 3.13291 D28 -0.00449 0.00002 0.00000 0.00114 0.00114 -0.00334 D29 0.00019 -0.00001 0.00000 -0.00047 -0.00047 -0.00027 D30 -3.13654 0.00000 0.00000 -0.00018 -0.00018 -3.13672 D31 3.13670 -0.00001 0.00000 -0.00051 -0.00051 3.13619 D32 -0.00004 0.00000 0.00000 -0.00023 -0.00023 -0.00026 D33 0.02693 -0.00001 0.00000 -0.00029 -0.00029 0.02664 D34 -3.13260 0.00000 0.00000 -0.00025 -0.00025 -3.13286 D35 -3.11971 -0.00002 0.00000 -0.00058 -0.00058 -3.12030 D36 0.00394 -0.00001 0.00000 -0.00055 -0.00055 0.00339 D37 0.87923 -0.00002 0.00000 -0.00005 -0.00005 0.87917 D38 2.68473 -0.00003 0.00000 -0.00207 -0.00206 2.68267 D39 -1.01982 0.00002 0.00000 -0.00186 -0.00186 -1.02168 D40 -1.28890 -0.00005 0.00000 -0.00097 -0.00097 -1.28987 D41 0.51660 -0.00007 0.00000 -0.00298 -0.00298 0.51362 D42 3.09523 -0.00002 0.00000 -0.00277 -0.00277 3.09246 D43 3.06242 -0.00002 0.00000 -0.00043 -0.00043 3.06199 D44 -1.41527 -0.00004 0.00000 -0.00244 -0.00244 -1.41771 D45 1.16337 0.00001 0.00000 -0.00223 -0.00223 1.16113 D46 -0.87863 -0.00007 0.00000 -0.00083 -0.00083 -0.87946 D47 -2.67601 -0.00007 0.00000 -0.00184 -0.00184 -2.67785 D48 1.02600 -0.00005 0.00000 -0.00175 -0.00175 1.02426 D49 1.28945 -0.00002 0.00000 0.00036 0.00036 1.28981 D50 -0.50793 -0.00002 0.00000 -0.00065 -0.00065 -0.50858 D51 -3.08910 0.00000 0.00000 -0.00056 -0.00056 -3.08966 D52 -3.06105 -0.00003 0.00000 -0.00071 -0.00071 -3.06176 D53 1.42476 -0.00003 0.00000 -0.00173 -0.00173 1.42303 D54 -1.15641 -0.00001 0.00000 -0.00163 -0.00163 -1.15805 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.008622 0.001800 NO RMS Displacement 0.001250 0.001200 NO Predicted change in Energy=-1.484043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775645 -0.712481 -0.469683 2 6 0 0.810780 0.745562 -0.408515 3 6 0 2.007629 1.378543 0.130531 4 6 0 3.072529 0.645494 0.536142 5 6 0 3.037884 -0.800747 0.474956 6 6 0 1.939870 -1.445208 0.011364 7 6 0 -0.401270 -1.355808 -0.768925 8 6 0 -0.333122 1.467362 -0.651250 9 1 0 2.015811 2.467370 0.178082 10 1 0 3.976511 1.116036 0.921474 11 1 0 3.917662 -1.344793 0.817131 12 1 0 1.895873 -2.533301 -0.033136 13 1 0 -1.133839 -0.987209 -1.480714 14 1 0 -1.080480 1.195868 -1.390815 15 16 0 -1.604397 0.026440 0.732159 16 8 0 -2.950561 0.074116 0.264953 17 8 0 -1.131730 -0.038210 2.073763 18 1 0 -0.527962 -2.414455 -0.573191 19 1 0 -0.408679 2.511006 -0.367976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459749 0.000000 3 C 2.500085 1.457286 0.000000 4 C 2.851571 2.453141 1.354952 0.000000 5 C 2.453132 2.851594 2.435028 1.447950 0.000000 6 C 1.457297 2.500124 2.827077 2.435025 1.354947 7 C 1.374243 2.452492 3.753464 4.216123 3.699069 8 C 2.452356 1.374201 2.469451 3.699166 4.216200 9 H 3.474056 2.181930 1.089896 2.136374 3.437057 10 H 3.940093 3.453691 2.137990 1.089529 2.180472 11 H 3.453690 3.940116 3.396499 2.180469 1.089531 12 H 2.181942 3.474087 3.916862 3.437054 2.136373 13 H 2.178025 2.816673 4.249908 4.942364 4.611148 14 H 2.816999 2.178199 3.447358 4.611243 4.942519 15 S 2.766773 2.766108 3.903444 4.721789 4.722411 16 O 3.878535 3.879701 5.128669 6.056206 6.055655 17 O 3.249898 3.247975 3.954607 4.528523 4.530268 18 H 2.146350 3.435848 4.616414 4.853601 4.051903 19 H 3.435672 2.146047 2.714687 4.051713 4.853560 6 7 8 9 10 6 C 0.000000 7 C 2.469369 0.000000 8 C 3.753481 2.826443 0.000000 9 H 3.916865 4.621233 2.684268 0.000000 10 H 3.396495 5.304001 4.601069 2.494611 0.000000 11 H 2.137991 4.600964 5.304105 4.307901 2.463742 12 H 1.089891 2.684165 4.621233 5.006567 4.307899 13 H 3.447282 1.085895 2.711840 4.960445 6.025764 14 H 4.250165 2.712770 1.085914 3.696643 5.561134 15 S 3.904757 2.368835 2.367746 4.401255 5.689429 16 O 5.127277 3.100398 3.103474 5.513625 7.035691 17 O 3.958265 3.217221 3.214066 4.447308 5.362292 18 H 2.715021 1.084018 3.887487 5.555844 5.915122 19 H 4.616407 3.887553 1.084041 2.485605 4.778967 11 12 13 14 15 11 H 0.000000 12 H 2.494622 0.000000 13 H 5.561081 3.696626 0.000000 14 H 6.025895 4.960713 2.185578 0.000000 15 S 5.690399 4.403390 2.479056 2.479732 0.000000 16 O 7.034962 5.511389 2.733906 2.738083 1.425732 17 O 5.364946 4.453188 3.678982 3.678162 1.423901 18 H 4.779199 2.486114 1.796585 3.742755 2.969952 19 H 5.915141 5.555908 3.741864 1.796414 2.968688 16 17 18 19 16 O 0.000000 17 O 2.567597 0.000000 18 H 3.572737 3.607969 0.000000 19 H 3.577736 3.603247 4.931177 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656466 -0.731467 -0.642751 2 6 0 0.656393 0.728278 -0.645715 3 6 0 1.802043 1.413160 -0.060814 4 6 0 2.853885 0.724671 0.444662 5 6 0 2.854194 -0.723277 0.447103 6 6 0 1.802512 -1.413913 -0.055759 7 6 0 -0.484595 -1.415665 -0.986844 8 6 0 -0.484567 1.410771 -0.993335 9 1 0 1.783854 2.502903 -0.062311 10 1 0 3.720768 1.233465 0.865038 11 1 0 3.721410 -1.230274 0.868965 12 1 0 1.784756 -2.503657 -0.053535 13 1 0 -1.177273 -1.096557 -1.759847 14 1 0 -1.176519 1.089013 -1.765917 15 16 0 -1.811619 0.001603 0.370262 16 8 0 -3.125434 -0.003944 -0.183427 17 8 0 -1.425497 0.007424 1.740798 18 1 0 -0.601031 -2.467453 -0.751726 19 1 0 -0.600590 2.463711 -0.763114 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0056653 0.7007092 0.6542390 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6876726149 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: "H:\Desktop\labs\year_3\Comp_TS\chele_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001782 0.000066 0.000217 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400224026896E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029432 -0.000085433 -0.000020716 2 6 0.000041409 -0.000011878 -0.000051461 3 6 0.000040325 -0.000002569 0.000043666 4 6 -0.000042635 0.000046403 -0.000004875 5 6 -0.000042879 -0.000043278 -0.000004262 6 6 0.000049533 0.000003293 0.000051081 7 6 0.000008307 -0.000005870 0.000024922 8 6 -0.000053346 0.000154243 -0.000030330 9 1 0.000004244 -0.000000803 -0.000011584 10 1 0.000002283 -0.000001575 -0.000002919 11 1 0.000001561 0.000001685 -0.000000613 12 1 0.000002677 0.000000915 -0.000011424 13 1 0.000006280 0.000000904 0.000008867 14 1 0.000015239 -0.000056252 0.000036590 15 16 -0.000012168 -0.000060025 -0.000023867 16 8 -0.000000489 0.000048446 0.000015609 17 8 0.000022094 -0.000003400 -0.000009472 18 1 0.000007624 0.000006100 -0.000018129 19 1 -0.000020627 0.000009095 0.000008917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154243 RMS 0.000035392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077821 RMS 0.000018803 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05409 0.00284 0.00555 0.00723 0.01133 Eigenvalues --- 0.01216 0.01345 0.01607 0.01980 0.02121 Eigenvalues --- 0.02350 0.02659 0.02751 0.02945 0.03057 Eigenvalues --- 0.03407 0.03598 0.03939 0.04471 0.04636 Eigenvalues --- 0.04886 0.04934 0.05610 0.06534 0.10256 Eigenvalues --- 0.10363 0.10907 0.11355 0.11397 0.11526 Eigenvalues --- 0.14998 0.15394 0.16119 0.25648 0.25807 Eigenvalues --- 0.26173 0.26337 0.26940 0.27119 0.27712 Eigenvalues --- 0.28125 0.33182 0.37403 0.39833 0.48726 Eigenvalues --- 0.49856 0.51308 0.52031 0.53444 0.54240 Eigenvalues --- 0.72083 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D12 1 -0.59415 -0.58056 -0.21739 0.20344 0.17151 D22 A31 A22 D21 D50 1 -0.15690 0.15526 0.12613 -0.10272 -0.09984 RFO step: Lambda0=3.016135952D-12 Lambda=-1.47795939D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00221134 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75853 0.00008 0.00000 0.00022 0.00022 2.75875 R2 2.75389 0.00002 0.00000 0.00003 0.00003 2.75392 R3 2.59694 -0.00002 0.00000 0.00006 0.00006 2.59701 R4 2.75387 0.00002 0.00000 0.00014 0.00014 2.75402 R5 2.59686 0.00008 0.00000 0.00043 0.00043 2.59729 R6 2.56049 -0.00004 0.00000 -0.00015 -0.00015 2.56034 R7 2.05960 0.00000 0.00000 0.00001 0.00001 2.05961 R8 2.73623 0.00003 0.00000 0.00006 0.00006 2.73629 R9 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R10 2.56048 -0.00004 0.00000 -0.00014 -0.00014 2.56034 R11 2.05892 0.00000 0.00000 0.00001 0.00001 2.05892 R12 2.05960 0.00000 0.00000 0.00001 0.00001 2.05961 R13 2.05204 -0.00001 0.00000 -0.00009 -0.00009 2.05196 R14 4.47645 0.00000 0.00000 -0.00287 -0.00287 4.47358 R15 2.04850 -0.00001 0.00000 0.00006 0.00006 2.04856 R16 2.05208 -0.00002 0.00000 -0.00012 -0.00012 2.05196 R17 4.47439 0.00000 0.00000 0.00365 0.00365 4.47804 R18 2.04854 0.00001 0.00000 -0.00020 -0.00020 2.04834 R19 2.69424 0.00000 0.00000 0.00001 0.00001 2.69425 R20 2.69078 0.00000 0.00000 0.00000 0.00000 2.69079 A1 2.05913 -0.00001 0.00000 -0.00002 -0.00002 2.05910 A2 2.09131 0.00000 0.00000 -0.00015 -0.00015 2.09115 A3 2.11845 0.00001 0.00000 -0.00004 -0.00004 2.11840 A4 2.05909 -0.00001 0.00000 -0.00012 -0.00013 2.05896 A5 2.09117 0.00002 0.00000 0.00066 0.00066 2.09183 A6 2.11863 -0.00002 0.00000 -0.00070 -0.00071 2.11793 A7 2.11907 -0.00001 0.00000 0.00010 0.00010 2.11917 A8 2.04455 0.00000 0.00000 -0.00011 -0.00011 2.04445 A9 2.11943 0.00000 0.00000 0.00001 0.00001 2.11944 A10 2.10473 0.00001 0.00000 0.00001 0.00001 2.10474 A11 2.12270 -0.00001 0.00000 0.00006 0.00006 2.12276 A12 2.05575 -0.00001 0.00000 -0.00007 -0.00007 2.05567 A13 2.10473 0.00001 0.00000 0.00000 0.00000 2.10473 A14 2.05574 -0.00001 0.00000 -0.00005 -0.00005 2.05569 A15 2.12271 0.00000 0.00000 0.00005 0.00005 2.12275 A16 2.11905 0.00000 0.00000 0.00008 0.00008 2.11913 A17 2.04456 0.00000 0.00000 -0.00010 -0.00010 2.04447 A18 2.11944 0.00000 0.00000 0.00001 0.00001 2.11945 A19 2.16709 0.00000 0.00000 0.00058 0.00058 2.16767 A20 1.59462 -0.00002 0.00000 0.00050 0.00050 1.59512 A21 2.11525 0.00000 0.00000 -0.00053 -0.00053 2.11472 A22 1.44513 0.00001 0.00000 0.00224 0.00224 1.44737 A23 1.95089 0.00000 0.00000 -0.00053 -0.00053 1.95037 A24 1.97804 0.00002 0.00000 -0.00114 -0.00114 1.97690 A25 2.16744 -0.00002 0.00000 -0.00141 -0.00141 2.16603 A26 1.59488 -0.00004 0.00000 -0.00115 -0.00115 1.59373 A27 2.11477 0.00002 0.00000 0.00126 0.00126 2.11603 A28 1.44673 -0.00001 0.00000 -0.00267 -0.00267 1.44406 A29 1.95056 0.00001 0.00000 0.00100 0.00100 1.95156 A30 1.97772 0.00001 0.00000 0.00088 0.00088 1.97860 A31 1.27883 0.00004 0.00000 0.00032 0.00032 1.27915 A32 1.86650 0.00002 0.00000 0.00297 0.00297 1.86947 A33 1.98446 -0.00003 0.00000 -0.00327 -0.00327 1.98119 A34 1.87039 -0.00002 0.00000 -0.00269 -0.00269 1.86770 A35 1.98221 -0.00001 0.00000 0.00258 0.00258 1.98479 A36 2.24426 0.00001 0.00000 0.00016 0.00016 2.24442 D1 -0.00059 0.00000 0.00000 0.00014 0.00014 -0.00045 D2 -2.96382 0.00002 0.00000 0.00124 0.00124 -2.96258 D3 2.96259 0.00000 0.00000 -0.00119 -0.00119 2.96140 D4 -0.00064 0.00001 0.00000 -0.00008 -0.00008 -0.00073 D5 -0.02554 0.00000 0.00000 0.00100 0.00100 -0.02453 D6 3.13323 0.00000 0.00000 0.00125 0.00125 3.13448 D7 -2.98580 0.00001 0.00000 0.00236 0.00236 -2.98343 D8 0.17297 0.00001 0.00000 0.00262 0.00262 0.17558 D9 0.64268 0.00000 0.00000 0.00240 0.00240 0.64508 D10 -0.79235 0.00000 0.00000 -0.00061 -0.00062 -0.79297 D11 -2.86105 0.00000 0.00000 0.00061 0.00061 -2.86044 D12 -2.68354 -0.00001 0.00000 0.00103 0.00103 -2.68251 D13 2.16462 -0.00001 0.00000 -0.00199 -0.00199 2.16263 D14 0.09592 -0.00001 0.00000 -0.00076 -0.00076 0.09515 D15 0.02631 0.00000 0.00000 -0.00126 -0.00126 0.02505 D16 -3.13242 0.00000 0.00000 -0.00141 -0.00141 -3.13383 D17 2.98659 -0.00002 0.00000 -0.00224 -0.00224 2.98435 D18 -0.17214 -0.00002 0.00000 -0.00239 -0.00239 -0.17452 D19 -0.64349 0.00003 0.00000 0.00312 0.00312 -0.64037 D20 0.79363 -0.00002 0.00000 -0.00080 -0.00080 0.79283 D21 2.86195 -0.00003 0.00000 -0.00008 -0.00008 2.86187 D22 2.68269 0.00004 0.00000 0.00420 0.00420 2.68689 D23 -2.16338 0.00000 0.00000 0.00027 0.00028 -2.16310 D24 -0.09506 -0.00001 0.00000 0.00099 0.00099 -0.09406 D25 -0.02655 0.00000 0.00000 0.00126 0.00126 -0.02529 D26 3.12038 0.00000 0.00000 0.00123 0.00123 3.12160 D27 3.13291 0.00000 0.00000 0.00142 0.00142 3.13433 D28 -0.00334 0.00000 0.00000 0.00138 0.00138 -0.00196 D29 -0.00027 0.00000 0.00000 -0.00008 -0.00008 -0.00035 D30 -3.13672 0.00000 0.00000 -0.00038 -0.00038 -3.13710 D31 3.13619 0.00000 0.00000 -0.00005 -0.00005 3.13614 D32 -0.00026 0.00000 0.00000 -0.00035 -0.00035 -0.00061 D33 0.02664 0.00000 0.00000 -0.00106 -0.00106 0.02558 D34 -3.13286 -0.00001 0.00000 -0.00133 -0.00133 -3.13418 D35 -3.12030 0.00000 0.00000 -0.00075 -0.00075 -3.12105 D36 0.00339 0.00000 0.00000 -0.00102 -0.00102 0.00237 D37 0.87917 0.00002 0.00000 0.00005 0.00005 0.87923 D38 2.68267 -0.00001 0.00000 -0.00346 -0.00346 2.67921 D39 -1.02168 0.00001 0.00000 -0.00346 -0.00346 -1.02514 D40 -1.28987 0.00001 0.00000 -0.00033 -0.00034 -1.29021 D41 0.51362 -0.00001 0.00000 -0.00385 -0.00385 0.50977 D42 3.09246 0.00001 0.00000 -0.00384 -0.00384 3.08861 D43 3.06199 0.00001 0.00000 -0.00065 -0.00065 3.06133 D44 -1.41771 -0.00001 0.00000 -0.00417 -0.00417 -1.42187 D45 1.16113 0.00000 0.00000 -0.00416 -0.00416 1.15697 D46 -0.87946 0.00002 0.00000 0.00034 0.00034 -0.87912 D47 -2.67785 -0.00003 0.00000 -0.00357 -0.00357 -2.68142 D48 1.02426 0.00000 0.00000 -0.00358 -0.00358 1.02067 D49 1.28981 0.00000 0.00000 -0.00078 -0.00078 1.28903 D50 -0.50858 -0.00004 0.00000 -0.00469 -0.00469 -0.51327 D51 -3.08966 -0.00001 0.00000 -0.00470 -0.00470 -3.09436 D52 -3.06176 0.00001 0.00000 -0.00077 -0.00077 -3.06253 D53 1.42303 -0.00003 0.00000 -0.00467 -0.00467 1.41836 D54 -1.15805 0.00000 0.00000 -0.00469 -0.00469 -1.16273 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.015068 0.001800 NO RMS Displacement 0.002212 0.001200 NO Predicted change in Energy=-7.394435D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775676 -0.712208 -0.470738 2 6 0 0.810970 0.745971 -0.410095 3 6 0 2.007821 1.378874 0.129244 4 6 0 3.071825 0.645782 0.536865 5 6 0 3.036952 -0.800508 0.476220 6 6 0 1.939574 -1.444885 0.011222 7 6 0 -0.401648 -1.355383 -0.768851 8 6 0 -0.332774 1.468670 -0.652177 9 1 0 2.016678 2.467772 0.175142 10 1 0 3.975331 1.116212 0.923456 11 1 0 3.916215 -1.344554 0.819728 12 1 0 1.895864 -2.532966 -0.034040 13 1 0 -1.134042 -0.988440 -1.481606 14 1 0 -1.081358 1.194844 -1.389542 15 16 0 -1.603258 0.025185 0.732597 16 8 0 -2.949766 0.078935 0.267032 17 8 0 -1.129157 -0.046183 2.073356 18 1 0 -0.528083 -2.413878 -0.571956 19 1 0 -0.408664 2.512346 -0.369511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459867 0.000000 3 C 2.500157 1.457363 0.000000 4 C 2.851613 2.453209 1.354874 0.000000 5 C 2.453140 2.851692 2.434997 1.447981 0.000000 6 C 1.457312 2.500221 2.827048 2.434991 1.354874 7 C 1.374277 2.452517 3.753436 4.215990 3.698927 8 C 2.453123 1.374426 2.469224 3.698954 4.216337 9 H 3.474122 2.181934 1.089901 2.136311 3.437043 10 H 3.940138 3.453783 2.137957 1.089532 2.180457 11 H 3.453715 3.940217 3.396439 2.180469 1.089536 12 H 2.181899 3.474168 3.916847 3.437041 2.136318 13 H 2.178344 2.817692 4.250920 4.943098 4.611463 14 H 2.815959 2.177546 3.447261 4.611013 4.941961 15 S 2.766061 2.766545 3.903384 4.720154 4.720068 16 O 3.879321 3.878991 5.127036 6.054228 6.054583 17 O 3.247212 3.249481 3.956133 4.526352 4.525075 18 H 2.146093 3.435682 4.616001 4.852870 4.051063 19 H 3.436663 2.146912 2.715311 4.052083 4.854125 6 7 8 9 10 6 C 0.000000 7 C 2.469382 0.000000 8 C 3.753993 2.827301 0.000000 9 H 3.916848 4.621249 2.683764 0.000000 10 H 3.396424 5.303832 4.600719 2.494596 0.000000 11 H 2.137957 4.600831 5.304210 4.307849 2.463661 12 H 1.089899 2.684252 4.621905 5.006569 4.307839 13 H 3.447317 1.085849 2.714290 4.961578 6.026572 14 H 4.249275 2.711259 1.085848 3.696811 5.561137 15 S 3.902966 2.367315 2.369678 4.402377 5.687479 16 O 5.127681 3.102133 3.102411 5.511856 7.033051 17 O 3.952957 3.212695 3.218312 4.451906 5.359965 18 H 2.714476 1.084050 3.888285 5.555581 5.914265 19 H 4.617234 3.888296 1.083937 2.486145 4.779159 11 12 13 14 15 11 H 0.000000 12 H 2.494606 0.000000 13 H 5.561300 3.696125 0.000000 14 H 6.025376 4.959618 2.185859 0.000000 15 S 5.687562 4.401787 2.479978 2.478700 0.000000 16 O 7.033740 5.512967 2.737495 2.735039 1.425736 17 O 5.358463 4.447017 3.677720 3.678872 1.423903 18 H 4.778287 2.485771 1.796253 3.741315 2.967641 19 H 5.915619 5.556848 3.744119 1.796884 2.971138 16 17 18 19 16 O 0.000000 17 O 2.567699 0.000000 18 H 3.575272 3.600687 0.000000 19 H 3.575454 3.610094 4.931828 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656096 -0.728125 -0.647217 2 6 0 0.656436 0.731738 -0.643994 3 6 0 1.802152 1.413684 -0.055614 4 6 0 2.852847 0.722734 0.448680 5 6 0 2.852674 -0.725242 0.444997 6 6 0 1.801630 -1.413356 -0.062436 7 6 0 -0.485540 -1.410375 -0.993398 8 6 0 -0.484311 1.416921 -0.987892 9 1 0 1.784909 2.503447 -0.053712 10 1 0 3.719238 1.229386 0.872651 11 1 0 3.719197 -1.234266 0.865854 12 1 0 1.784043 -2.503108 -0.065962 13 1 0 -1.177868 -1.089301 -1.765837 14 1 0 -1.177600 1.096550 -1.759759 15 16 0 -1.810874 -0.000781 0.370683 16 8 0 -3.125248 0.002541 -0.181707 17 8 0 -1.423175 -0.008026 1.740770 18 1 0 -0.601968 -2.463010 -0.761952 19 1 0 -0.600476 2.468810 -0.753469 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0046133 0.7010390 0.6545803 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6983054125 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: "H:\Desktop\labs\year_3\Comp_TS\chele_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002641 -0.000093 0.000071 Ang= -0.30 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) = 0.400244272760E-02 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 -0.000102404 0.000064035 0.000015489 2 6 -0.000178046 0.000259648 0.000001300 3 6 0.000022124 0.000019993 -0.000023714 4 6 0.000002231 0.000013569 0.000026900 5 6 0.000015320 -0.000007216 0.000014305 6 6 -0.000004755 -0.000024374 -0.000015379 7 6 0.000042353 -0.000111157 -0.000053846 8 6 0.000231756 -0.000327486 0.000008252 9 1 -0.000006280 -0.000000670 0.000014781 10 1 0.000009566 0.000001794 -0.000019194 11 1 0.000004027 -0.000000255 -0.000006229 12 1 -0.000009361 -0.000001883 0.000018177 13 1 0.000003340 0.000089740 0.000037514 14 1 -0.000027914 0.000074839 -0.000042162 15 16 -0.000060079 -0.000022950 0.000025719 16 8 0.000013845 -0.000011709 0.000016322 17 8 0.000013636 0.000030975 -0.000005152 18 1 -0.000000091 -0.000019305 -0.000013970 19 1 0.000030731 -0.000027587 0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327486 RMS 0.000075323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296530 RMS 0.000036203 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05369 0.00249 0.00582 0.00689 0.01137 Eigenvalues --- 0.01164 0.01255 0.01610 0.01959 0.02100 Eigenvalues --- 0.02337 0.02652 0.02752 0.02923 0.02994 Eigenvalues --- 0.03342 0.03697 0.03872 0.04499 0.04654 Eigenvalues --- 0.04871 0.04937 0.05615 0.06524 0.10296 Eigenvalues --- 0.10351 0.10907 0.11360 0.11400 0.11529 Eigenvalues --- 0.14996 0.15393 0.16116 0.25650 0.25809 Eigenvalues --- 0.26175 0.26337 0.26941 0.27125 0.27714 Eigenvalues --- 0.28126 0.33215 0.37438 0.39861 0.48740 Eigenvalues --- 0.49856 0.51308 0.52040 0.53445 0.54241 Eigenvalues --- 0.72106 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D12 1 -0.59122 -0.58554 -0.21824 0.19500 0.16523 D22 A31 A22 D21 A28 1 -0.15984 0.15392 0.12432 -0.10411 0.09819 RFO step: Lambda0=6.577133985D-08 Lambda=-1.47343346D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119335 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75875 0.00001 0.00000 0.00004 0.00004 2.75879 R2 2.75392 0.00002 0.00000 0.00000 0.00000 2.75392 R3 2.59701 -0.00002 0.00000 0.00000 0.00000 2.59701 R4 2.75402 0.00002 0.00000 -0.00009 -0.00009 2.75392 R5 2.59729 -0.00030 0.00000 -0.00036 -0.00036 2.59693 R6 2.56034 0.00001 0.00000 0.00006 0.00006 2.56040 R7 2.05961 0.00000 0.00000 -0.00002 -0.00002 2.05960 R8 2.73629 0.00002 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56034 0.00003 0.00000 0.00006 0.00006 2.56040 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.05196 0.00000 0.00000 0.00006 0.00006 2.05201 R14 4.47358 0.00000 0.00000 0.00158 0.00158 4.47516 R15 2.04856 0.00002 0.00000 -0.00008 -0.00008 2.04848 R16 2.05196 0.00003 0.00000 0.00007 0.00007 2.05203 R17 4.47804 0.00002 0.00000 -0.00278 -0.00278 4.47527 R18 2.04834 -0.00003 0.00000 0.00010 0.00010 2.04844 R19 2.69425 -0.00002 0.00000 -0.00007 -0.00007 2.69418 R20 2.69079 0.00000 0.00000 0.00002 0.00002 2.69081 A1 2.05910 -0.00001 0.00000 -0.00003 -0.00003 2.05908 A2 2.09115 0.00003 0.00000 0.00010 0.00010 2.09125 A3 2.11840 -0.00002 0.00000 0.00002 0.00002 2.11843 A4 2.05896 0.00001 0.00000 0.00010 0.00010 2.05906 A5 2.09183 -0.00004 0.00000 -0.00063 -0.00063 2.09120 A6 2.11793 0.00003 0.00000 0.00055 0.00055 2.11848 A7 2.11917 -0.00001 0.00000 -0.00009 -0.00009 2.11907 A8 2.04445 0.00000 0.00000 0.00005 0.00005 2.04449 A9 2.11944 0.00000 0.00000 0.00005 0.00005 2.11949 A10 2.10474 0.00000 0.00000 0.00002 0.00002 2.10476 A11 2.12276 0.00000 0.00000 -0.00002 -0.00002 2.12274 A12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 A13 2.10473 0.00000 0.00000 0.00004 0.00004 2.10477 A14 2.05569 0.00000 0.00000 -0.00002 -0.00002 2.05567 A15 2.12275 0.00000 0.00000 -0.00002 -0.00002 2.12274 A16 2.11913 0.00000 0.00000 -0.00006 -0.00006 2.11907 A17 2.04447 0.00000 0.00000 0.00004 0.00004 2.04451 A18 2.11945 0.00000 0.00000 0.00003 0.00003 2.11948 A19 2.16767 -0.00004 0.00000 -0.00075 -0.00075 2.16692 A20 1.59512 -0.00002 0.00000 -0.00083 -0.00083 1.59429 A21 2.11472 0.00003 0.00000 0.00054 0.00054 2.11526 A22 1.44737 -0.00002 0.00000 -0.00145 -0.00145 1.44591 A23 1.95037 0.00003 0.00000 0.00054 0.00054 1.95091 A24 1.97690 0.00001 0.00000 0.00115 0.00115 1.97805 A25 2.16603 0.00007 0.00000 0.00079 0.00079 2.16682 A26 1.59373 0.00006 0.00000 0.00050 0.00049 1.59422 A27 2.11603 -0.00006 0.00000 -0.00072 -0.00072 2.11531 A28 1.44406 0.00002 0.00000 0.00198 0.00198 1.44603 A29 1.95156 -0.00002 0.00000 -0.00055 -0.00055 1.95101 A30 1.97860 -0.00002 0.00000 -0.00078 -0.00078 1.97782 A31 1.27915 -0.00005 0.00000 -0.00017 -0.00017 1.27898 A32 1.86947 0.00000 0.00000 -0.00052 -0.00052 1.86896 A33 1.98119 0.00003 0.00000 0.00111 0.00111 1.98230 A34 1.86770 0.00003 0.00000 0.00186 0.00186 1.86956 A35 1.98479 -0.00002 0.00000 -0.00227 -0.00227 1.98252 A36 2.24442 -0.00001 0.00000 -0.00003 -0.00003 2.24439 D1 -0.00045 0.00000 0.00000 0.00004 0.00005 -0.00040 D2 -2.96258 -0.00002 0.00000 -0.00015 -0.00015 -2.96273 D3 2.96140 0.00001 0.00000 0.00064 0.00064 2.96204 D4 -0.00073 -0.00001 0.00000 0.00045 0.00045 -0.00028 D5 -0.02453 0.00000 0.00000 -0.00045 -0.00045 -0.02498 D6 3.13448 0.00000 0.00000 -0.00060 -0.00060 3.13388 D7 -2.98343 -0.00002 0.00000 -0.00106 -0.00106 -2.98449 D8 0.17558 -0.00002 0.00000 -0.00121 -0.00121 0.17437 D9 0.64508 -0.00006 0.00000 -0.00245 -0.00245 0.64262 D10 -0.79297 -0.00002 0.00000 -0.00018 -0.00018 -0.79315 D11 -2.86044 -0.00002 0.00000 -0.00119 -0.00119 -2.86163 D12 -2.68251 -0.00004 0.00000 -0.00184 -0.00184 -2.68435 D13 2.16263 -0.00001 0.00000 0.00043 0.00043 2.16307 D14 0.09515 -0.00001 0.00000 -0.00058 -0.00057 0.09458 D15 0.02505 0.00000 0.00000 0.00045 0.00045 0.02550 D16 -3.13383 0.00000 0.00000 0.00061 0.00061 -3.13322 D17 2.98435 0.00001 0.00000 0.00052 0.00052 2.98487 D18 -0.17452 0.00001 0.00000 0.00068 0.00068 -0.17385 D19 -0.64037 -0.00003 0.00000 -0.00204 -0.00204 -0.64241 D20 0.79283 0.00003 0.00000 0.00064 0.00064 0.79347 D21 2.86187 0.00002 0.00000 -0.00023 -0.00023 2.86164 D22 2.68689 -0.00005 0.00000 -0.00218 -0.00218 2.68470 D23 -2.16310 0.00001 0.00000 0.00049 0.00049 -2.16261 D24 -0.09406 0.00000 0.00000 -0.00037 -0.00037 -0.09444 D25 -0.02529 0.00000 0.00000 -0.00055 -0.00055 -0.02584 D26 3.12160 -0.00001 0.00000 -0.00071 -0.00071 3.12089 D27 3.13433 0.00000 0.00000 -0.00072 -0.00072 3.13361 D28 -0.00196 -0.00001 0.00000 -0.00088 -0.00088 -0.00284 D29 -0.00035 0.00000 0.00000 0.00014 0.00014 -0.00022 D30 -3.13710 0.00000 0.00000 0.00014 0.00014 -3.13696 D31 3.13614 0.00001 0.00000 0.00030 0.00030 3.13643 D32 -0.00061 0.00001 0.00000 0.00030 0.00030 -0.00031 D33 0.02558 0.00000 0.00000 0.00037 0.00037 0.02595 D34 -3.13418 0.00000 0.00000 0.00052 0.00052 -3.13366 D35 -3.12105 0.00000 0.00000 0.00036 0.00036 -3.12069 D36 0.00237 0.00001 0.00000 0.00052 0.00052 0.00289 D37 0.87923 -0.00004 0.00000 0.00048 0.00048 0.87970 D38 2.67921 -0.00002 0.00000 0.00255 0.00255 2.68176 D39 -1.02514 0.00000 0.00000 0.00323 0.00323 -1.02191 D40 -1.29021 0.00000 0.00000 0.00104 0.00104 -1.28916 D41 0.50977 0.00002 0.00000 0.00312 0.00312 0.51289 D42 3.08861 0.00004 0.00000 0.00379 0.00379 3.09241 D43 3.06133 -0.00002 0.00000 0.00102 0.00102 3.06235 D44 -1.42187 0.00000 0.00000 0.00310 0.00310 -1.41878 D45 1.15697 0.00002 0.00000 0.00377 0.00377 1.16074 D46 -0.87912 -0.00005 0.00000 -0.00071 -0.00071 -0.87983 D47 -2.68142 -0.00003 0.00000 0.00033 0.00032 -2.68109 D48 1.02067 -0.00004 0.00000 0.00083 0.00083 1.02150 D49 1.28903 0.00000 0.00000 -0.00010 -0.00010 1.28894 D50 -0.51327 0.00003 0.00000 0.00094 0.00094 -0.51233 D51 -3.09436 0.00002 0.00000 0.00144 0.00145 -3.09291 D52 -3.06253 -0.00001 0.00000 0.00010 0.00010 -3.06243 D53 1.41836 0.00001 0.00000 0.00113 0.00113 1.41950 D54 -1.16273 0.00001 0.00000 0.00164 0.00164 -1.16109 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.008263 0.001800 NO RMS Displacement 0.001193 0.001200 YES Predicted change in Energy=-7.038589D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775583 -0.712430 -0.470542 2 6 0 0.810814 0.745766 -0.409684 3 6 0 2.007493 1.378753 0.129806 4 6 0 3.071724 0.645669 0.536945 5 6 0 3.036931 -0.800619 0.476218 6 6 0 1.939466 -1.445097 0.011472 7 6 0 -0.401453 -1.355704 -0.769581 8 6 0 -0.333167 1.467625 -0.652076 9 1 0 2.016010 2.467618 0.176380 10 1 0 3.975415 1.116140 0.923057 11 1 0 3.916330 -1.344611 0.819462 12 1 0 1.895641 -2.533183 -0.033392 13 1 0 -1.133931 -0.987000 -1.481386 14 1 0 -1.080955 1.194977 -1.390740 15 16 0 -1.603002 0.025733 0.732438 16 8 0 -2.950006 0.076936 0.268128 17 8 0 -1.127500 -0.041810 2.072912 18 1 0 -0.528071 -2.414398 -0.574118 19 1 0 -0.409169 2.511223 -0.368950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459890 0.000000 3 C 2.500213 1.457314 0.000000 4 C 2.851618 2.453129 1.354904 0.000000 5 C 2.453125 2.851618 2.435038 1.447981 0.000000 6 C 1.457313 2.500222 2.827148 2.435043 1.354906 7 C 1.374278 2.452609 3.753555 4.216096 3.699002 8 C 2.452534 1.374237 2.469398 3.699009 4.216105 9 H 3.474172 2.181913 1.089893 2.136361 3.437085 10 H 3.940141 3.453705 2.137974 1.089534 2.180455 11 H 3.453701 3.940140 3.396469 2.180456 1.089535 12 H 2.181919 3.474184 3.916937 3.437085 2.136357 13 H 2.177944 2.816568 4.249855 4.942348 4.611187 14 H 2.816328 2.177855 3.447368 4.611123 4.942158 15 S 2.765811 2.765754 3.902499 4.719704 4.719903 16 O 3.879271 3.879501 5.127441 6.054498 6.054487 17 O 3.246631 3.246633 3.952448 4.523860 4.524126 18 H 2.146377 3.436027 4.616556 4.853555 4.051756 19 H 3.435972 2.146359 2.715051 4.051859 4.853681 6 7 8 9 10 6 C 0.000000 7 C 2.469400 0.000000 8 C 3.753546 2.826598 0.000000 9 H 3.916937 4.621337 2.684205 0.000000 10 H 3.396471 5.303962 4.600920 2.494651 0.000000 11 H 2.137975 4.600916 5.303991 4.307883 2.463640 12 H 1.089892 2.684227 4.621344 5.006646 4.307879 13 H 3.447353 1.085879 2.711856 4.960312 6.025775 14 H 4.249604 2.711740 1.085886 3.696847 5.561183 15 S 3.902846 2.368153 2.368209 4.401051 5.687184 16 O 5.127318 3.102325 3.103004 5.512267 7.033515 17 O 3.952851 3.214534 3.214797 4.446991 5.357496 18 H 2.714995 1.084007 3.887694 5.556048 5.915033 19 H 4.616631 3.887633 1.083990 2.486118 4.779134 11 12 13 14 15 11 H 0.000000 12 H 2.494644 0.000000 13 H 5.561198 3.696712 0.000000 14 H 6.025559 4.960010 2.184501 0.000000 15 S 5.687569 4.401710 2.479248 2.479425 0.000000 16 O 7.033586 5.512162 2.736949 2.737738 1.425701 17 O 5.358046 4.447790 3.677833 3.678138 1.423915 18 H 4.779038 2.486137 1.796570 3.741676 2.969310 19 H 5.915211 5.556149 3.741705 1.796623 2.969167 16 17 18 19 16 O 0.000000 17 O 2.567658 0.000000 18 H 3.575177 3.604893 0.000000 19 H 3.575958 3.605089 4.931326 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655952 -0.730058 -0.645280 2 6 0 0.656007 0.729832 -0.645591 3 6 0 1.801492 1.413535 -0.058926 4 6 0 2.852588 0.724024 0.446580 5 6 0 2.852707 -0.723957 0.446532 6 6 0 1.801616 -1.413613 -0.058791 7 6 0 -0.485267 -1.413487 -0.990511 8 6 0 -0.485067 1.413111 -0.991433 9 1 0 1.783712 2.503283 -0.059165 10 1 0 3.719158 1.231911 0.868707 11 1 0 3.719491 -1.231729 0.868361 12 1 0 1.784044 -2.503363 -0.059132 13 1 0 -1.177891 -1.092698 -1.762845 14 1 0 -1.177525 1.091803 -1.763711 15 16 0 -1.810679 0.000304 0.370603 16 8 0 -3.125622 -0.000483 -0.180348 17 8 0 -1.421525 0.000470 1.740309 18 1 0 -0.601610 -2.465805 -0.757787 19 1 0 -0.601502 2.465520 -0.759243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0050542 0.7011746 0.6546958 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7133857641 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: "H:\Desktop\labs\year_3\Comp_TS\chele_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001481 -0.000078 -0.000056 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) = 0.400174639765E-02 A.U. after 13 cycles NFock= 12 Conv=0.83D-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 -0.000031462 -0.000019001 -0.000006796 2 6 -0.000004483 -0.000008387 0.000006286 3 6 0.000013105 0.000005124 0.000000983 4 6 -0.000004726 0.000014794 0.000003704 5 6 -0.000004578 -0.000015373 -0.000002531 6 6 0.000017520 -0.000001805 -0.000001380 7 6 0.000050700 0.000015161 -0.000020879 8 6 0.000011617 0.000001567 -0.000020778 9 1 0.000001114 0.000000578 0.000001205 10 1 0.000001950 0.000001098 -0.000004397 11 1 -0.000000276 -0.000000860 0.000001100 12 1 -0.000002450 -0.000001005 0.000006273 13 1 -0.000004782 0.000000233 -0.000001753 14 1 -0.000007366 0.000005200 -0.000000651 15 16 -0.000033295 -0.000023219 0.000028938 16 8 -0.000006681 0.000010377 0.000002627 17 8 -0.000000266 0.000006505 0.000009441 18 1 0.000002206 0.000003842 0.000000979 19 1 0.000002153 0.000005173 -0.000002370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050700 RMS 0.000012828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030780 RMS 0.000006821 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 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 --- -0.05232 0.00376 0.00548 0.00679 0.01075 Eigenvalues --- 0.01150 0.01241 0.01644 0.01952 0.02145 Eigenvalues --- 0.02320 0.02641 0.02752 0.02858 0.02977 Eigenvalues --- 0.03326 0.03792 0.03880 0.04496 0.04663 Eigenvalues --- 0.04879 0.04946 0.05619 0.06541 0.10358 Eigenvalues --- 0.10426 0.10908 0.11392 0.11435 0.11544 Eigenvalues --- 0.15001 0.15395 0.16129 0.25655 0.25815 Eigenvalues --- 0.26180 0.26336 0.26943 0.27144 0.27715 Eigenvalues --- 0.28126 0.33223 0.37571 0.40022 0.48834 Eigenvalues --- 0.49858 0.51315 0.52078 0.53459 0.54241 Eigenvalues --- 0.72136 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.58859 -0.58425 0.21407 -0.20786 0.18196 D22 A31 A22 D21 D20 1 -0.15630 0.15274 0.13026 -0.09803 -0.09693 RFO step: Lambda0=3.473827054D-08 Lambda=-4.51950515D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022967 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75879 0.00000 0.00000 -0.00006 -0.00006 2.75873 R2 2.75392 0.00001 0.00000 -0.00001 -0.00001 2.75392 R3 2.59701 -0.00003 0.00000 -0.00006 -0.00006 2.59695 R4 2.75392 0.00001 0.00000 -0.00001 -0.00001 2.75391 R5 2.59693 0.00001 0.00000 0.00013 0.00013 2.59706 R6 2.56040 0.00000 0.00000 0.00002 0.00002 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00001 0.00000 0.00001 0.00001 2.73630 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05201 0.00000 0.00000 0.00002 0.00002 2.05203 R14 4.47516 0.00003 0.00000 -0.00014 -0.00014 4.47502 R15 2.04848 0.00000 0.00000 0.00001 0.00001 2.04848 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47527 0.00003 0.00000 -0.00047 -0.00047 4.47479 R18 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R19 2.69418 0.00001 0.00000 0.00002 0.00002 2.69420 R20 2.69081 0.00001 0.00000 0.00003 0.00003 2.69084 A1 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A2 2.09125 0.00000 0.00000 -0.00012 -0.00012 2.09113 A3 2.11843 0.00000 0.00000 0.00011 0.00011 2.11854 A4 2.05906 0.00000 0.00000 0.00002 0.00002 2.05909 A5 2.09120 0.00000 0.00000 -0.00002 -0.00002 2.09117 A6 2.11848 0.00000 0.00000 0.00001 0.00001 2.11849 A7 2.11907 0.00000 0.00000 -0.00003 -0.00003 2.11904 A8 2.04449 0.00000 0.00000 0.00003 0.00003 2.04452 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A11 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 A15 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A16 2.11907 0.00000 0.00000 -0.00003 -0.00003 2.11904 A17 2.04451 0.00000 0.00000 0.00001 0.00001 2.04451 A18 2.11948 0.00000 0.00000 0.00002 0.00002 2.11950 A19 2.16692 0.00000 0.00000 0.00009 0.00009 2.16701 A20 1.59429 0.00001 0.00000 0.00004 0.00004 1.59433 A21 2.11526 -0.00001 0.00000 -0.00006 -0.00006 2.11520 A22 1.44591 0.00000 0.00000 0.00020 0.00020 1.44611 A23 1.95091 0.00000 0.00000 -0.00008 -0.00008 1.95083 A24 1.97805 -0.00001 0.00000 -0.00008 -0.00008 1.97796 A25 2.16682 0.00000 0.00000 0.00004 0.00004 2.16685 A26 1.59422 0.00001 0.00000 0.00013 0.00013 1.59435 A27 2.11531 0.00000 0.00000 -0.00011 -0.00011 2.11520 A28 1.44603 0.00000 0.00000 0.00020 0.00020 1.44624 A29 1.95101 0.00000 0.00000 -0.00002 -0.00002 1.95098 A30 1.97782 0.00000 0.00000 -0.00003 -0.00003 1.97778 A31 1.27898 -0.00002 0.00000 0.00000 0.00000 1.27898 A32 1.86896 0.00001 0.00000 0.00020 0.00020 1.86915 A33 1.98230 0.00000 0.00000 0.00009 0.00009 1.98239 A34 1.86956 0.00000 0.00000 0.00001 0.00001 1.86958 A35 1.98252 0.00000 0.00000 -0.00006 -0.00006 1.98246 A36 2.24439 -0.00001 0.00000 -0.00016 -0.00016 2.24423 D1 -0.00040 0.00000 0.00000 0.00030 0.00030 -0.00010 D2 -2.96273 0.00000 0.00000 0.00022 0.00022 -2.96250 D3 2.96204 0.00001 0.00000 0.00041 0.00041 2.96245 D4 -0.00028 0.00000 0.00000 0.00033 0.00033 0.00006 D5 -0.02498 0.00000 0.00000 -0.00025 -0.00025 -0.02523 D6 3.13388 0.00000 0.00000 -0.00035 -0.00035 3.13353 D7 -2.98449 0.00000 0.00000 -0.00034 -0.00034 -2.98484 D8 0.17437 -0.00001 0.00000 -0.00044 -0.00044 0.17393 D9 0.64262 0.00000 0.00000 0.00012 0.00012 0.64274 D10 -0.79315 -0.00001 0.00000 -0.00014 -0.00014 -0.79329 D11 -2.86163 0.00000 0.00000 -0.00004 -0.00004 -2.86168 D12 -2.68435 0.00000 0.00000 0.00022 0.00022 -2.68413 D13 2.16307 0.00000 0.00000 -0.00004 -0.00004 2.16303 D14 0.09458 0.00000 0.00000 0.00006 0.00006 0.09464 D15 0.02550 0.00000 0.00000 -0.00013 -0.00013 0.02536 D16 -3.13322 0.00000 0.00000 -0.00012 -0.00012 -3.13334 D17 2.98487 0.00000 0.00000 -0.00006 -0.00006 2.98481 D18 -0.17385 0.00000 0.00000 -0.00004 -0.00004 -0.17389 D19 -0.64241 0.00000 0.00000 -0.00053 -0.00053 -0.64294 D20 0.79347 0.00000 0.00000 -0.00020 -0.00020 0.79327 D21 2.86164 0.00001 0.00000 -0.00018 -0.00018 2.86146 D22 2.68470 0.00000 0.00000 -0.00061 -0.00061 2.68409 D23 -2.16261 0.00000 0.00000 -0.00028 -0.00028 -2.16289 D24 -0.09444 0.00000 0.00000 -0.00027 -0.00027 -0.09470 D25 -0.02584 0.00000 0.00000 -0.00009 -0.00009 -0.02593 D26 3.12089 0.00000 0.00000 -0.00016 -0.00016 3.12072 D27 3.13361 0.00000 0.00000 -0.00011 -0.00011 3.13350 D28 -0.00284 0.00000 0.00000 -0.00018 -0.00018 -0.00302 D29 -0.00022 0.00000 0.00000 0.00015 0.00015 -0.00006 D30 -3.13696 0.00000 0.00000 0.00017 0.00017 -3.13679 D31 3.13643 0.00000 0.00000 0.00022 0.00022 3.13665 D32 -0.00031 0.00000 0.00000 0.00023 0.00023 -0.00007 D33 0.02595 0.00000 0.00000 0.00003 0.00003 0.02598 D34 -3.13366 0.00000 0.00000 0.00013 0.00013 -3.13353 D35 -3.12069 0.00000 0.00000 0.00001 0.00001 -3.12068 D36 0.00289 0.00000 0.00000 0.00011 0.00011 0.00300 D37 0.87970 0.00000 0.00000 0.00011 0.00011 0.87981 D38 2.68176 0.00000 0.00000 0.00008 0.00008 2.68184 D39 -1.02191 0.00001 0.00000 0.00019 0.00019 -1.02172 D40 -1.28916 0.00000 0.00000 0.00003 0.00003 -1.28913 D41 0.51289 -0.00001 0.00000 0.00000 0.00000 0.51289 D42 3.09241 0.00000 0.00000 0.00011 0.00011 3.09252 D43 3.06235 0.00000 0.00000 0.00003 0.00003 3.06239 D44 -1.41878 -0.00001 0.00000 0.00000 0.00000 -1.41877 D45 1.16074 0.00000 0.00000 0.00011 0.00011 1.16085 D46 -0.87983 0.00000 0.00000 0.00007 0.00007 -0.87976 D47 -2.68109 0.00000 0.00000 -0.00013 -0.00013 -2.68123 D48 1.02150 0.00000 0.00000 0.00019 0.00019 1.02169 D49 1.28894 0.00001 0.00000 0.00008 0.00008 1.28902 D50 -0.51233 0.00000 0.00000 -0.00013 -0.00013 -0.51245 D51 -3.09291 0.00000 0.00000 0.00019 0.00019 -3.09272 D52 -3.06243 0.00000 0.00000 0.00014 0.00014 -3.06229 D53 1.41950 0.00000 0.00000 -0.00007 -0.00007 1.41942 D54 -1.16109 0.00000 0.00000 0.00025 0.00025 -1.16084 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000991 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-5.228623D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3742 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3682 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3682 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9764 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.82 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.377 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9757 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8168 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3797 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4141 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1408 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.594 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.624 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7813 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5943 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7813 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6238 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4136 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1415 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4372 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1553 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3462 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1952 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8448 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7787 -DE/DX = 0.0 ! ! A24 A(15,7,18) 113.3338 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1495 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3422 -DE/DX = 0.0 ! ! A27 A(2,8,19) 121.1984 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8517 -DE/DX = 0.0 ! ! A29 A(14,8,19) 111.7844 -DE/DX = 0.0 ! ! A30 A(15,8,19) 113.3205 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2802 -DE/DX = 0.0 ! ! A32 A(7,15,16) 107.0833 -DE/DX = 0.0 ! ! A33 A(7,15,17) 113.5773 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.118 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.59 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5939 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0232 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7517 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7125 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.016 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4313 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5583 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -170.9988 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9908 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8196 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4439 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9594 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.802 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9345 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.419 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4608 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5203 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0205 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9607 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8072 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4623 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9599 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.8222 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9083 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4107 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4806 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8137 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5428 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.163 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0124 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7344 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7044 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0176 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4867 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5455 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8022 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1656 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4034 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 153.6536 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -58.5511 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8637 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 29.3865 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 177.1818 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 175.4599 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -81.2899 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 66.5054 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.4106 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6154 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5278 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8507 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -29.3541 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -177.2109 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -175.4641 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 81.3311 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) -66.5258 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775583 -0.712430 -0.470542 2 6 0 0.810814 0.745766 -0.409684 3 6 0 2.007493 1.378753 0.129806 4 6 0 3.071724 0.645669 0.536945 5 6 0 3.036931 -0.800619 0.476218 6 6 0 1.939466 -1.445097 0.011472 7 6 0 -0.401453 -1.355704 -0.769581 8 6 0 -0.333167 1.467625 -0.652076 9 1 0 2.016010 2.467618 0.176380 10 1 0 3.975415 1.116140 0.923057 11 1 0 3.916330 -1.344611 0.819462 12 1 0 1.895641 -2.533183 -0.033392 13 1 0 -1.133931 -0.987000 -1.481386 14 1 0 -1.080955 1.194977 -1.390740 15 16 0 -1.603002 0.025733 0.732438 16 8 0 -2.950006 0.076936 0.268128 17 8 0 -1.127500 -0.041810 2.072912 18 1 0 -0.528071 -2.414398 -0.574118 19 1 0 -0.409169 2.511223 -0.368950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459890 0.000000 3 C 2.500213 1.457314 0.000000 4 C 2.851618 2.453129 1.354904 0.000000 5 C 2.453125 2.851618 2.435038 1.447981 0.000000 6 C 1.457313 2.500222 2.827148 2.435043 1.354906 7 C 1.374278 2.452609 3.753555 4.216096 3.699002 8 C 2.452534 1.374237 2.469398 3.699009 4.216105 9 H 3.474172 2.181913 1.089893 2.136361 3.437085 10 H 3.940141 3.453705 2.137974 1.089534 2.180455 11 H 3.453701 3.940140 3.396469 2.180456 1.089535 12 H 2.181919 3.474184 3.916937 3.437085 2.136357 13 H 2.177944 2.816568 4.249855 4.942348 4.611187 14 H 2.816328 2.177855 3.447368 4.611123 4.942158 15 S 2.765811 2.765754 3.902499 4.719704 4.719903 16 O 3.879271 3.879501 5.127441 6.054498 6.054487 17 O 3.246631 3.246633 3.952448 4.523860 4.524126 18 H 2.146377 3.436027 4.616556 4.853555 4.051756 19 H 3.435972 2.146359 2.715051 4.051859 4.853681 6 7 8 9 10 6 C 0.000000 7 C 2.469400 0.000000 8 C 3.753546 2.826598 0.000000 9 H 3.916937 4.621337 2.684205 0.000000 10 H 3.396471 5.303962 4.600920 2.494651 0.000000 11 H 2.137975 4.600916 5.303991 4.307883 2.463640 12 H 1.089892 2.684227 4.621344 5.006646 4.307879 13 H 3.447353 1.085879 2.711856 4.960312 6.025775 14 H 4.249604 2.711740 1.085886 3.696847 5.561183 15 S 3.902846 2.368153 2.368209 4.401051 5.687184 16 O 5.127318 3.102325 3.103004 5.512267 7.033515 17 O 3.952851 3.214534 3.214797 4.446991 5.357496 18 H 2.714995 1.084007 3.887694 5.556048 5.915033 19 H 4.616631 3.887633 1.083990 2.486118 4.779134 11 12 13 14 15 11 H 0.000000 12 H 2.494644 0.000000 13 H 5.561198 3.696712 0.000000 14 H 6.025559 4.960010 2.184501 0.000000 15 S 5.687569 4.401710 2.479248 2.479425 0.000000 16 O 7.033586 5.512162 2.736949 2.737738 1.425701 17 O 5.358046 4.447790 3.677833 3.678138 1.423915 18 H 4.779038 2.486137 1.796570 3.741676 2.969310 19 H 5.915211 5.556149 3.741705 1.796623 2.969167 16 17 18 19 16 O 0.000000 17 O 2.567658 0.000000 18 H 3.575177 3.604893 0.000000 19 H 3.575958 3.605089 4.931326 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655952 -0.730058 -0.645280 2 6 0 0.656007 0.729832 -0.645591 3 6 0 1.801492 1.413535 -0.058926 4 6 0 2.852588 0.724024 0.446580 5 6 0 2.852707 -0.723957 0.446532 6 6 0 1.801616 -1.413613 -0.058791 7 6 0 -0.485267 -1.413487 -0.990511 8 6 0 -0.485067 1.413111 -0.991433 9 1 0 1.783712 2.503283 -0.059165 10 1 0 3.719158 1.231911 0.868707 11 1 0 3.719491 -1.231729 0.868361 12 1 0 1.784044 -2.503363 -0.059132 13 1 0 -1.177891 -1.092698 -1.762845 14 1 0 -1.177525 1.091803 -1.763711 15 16 0 -1.810679 0.000304 0.370603 16 8 0 -3.125622 -0.000483 -0.180348 17 8 0 -1.421525 0.000470 1.740309 18 1 0 -0.601610 -2.465805 -0.757787 19 1 0 -0.601502 2.465520 -0.759243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0050542 0.7011746 0.6546958 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73124 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53271 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01626 0.02778 0.04672 Alpha virt. eigenvalues -- 0.08205 0.10206 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28957 0.29298 Alpha virt. eigenvalues -- 0.30126 0.30216 0.33746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948653 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948892 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172124 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125553 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125457 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172235 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412687 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412456 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844520 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849768 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849776 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844506 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824285 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824311 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659918 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672801 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643830 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834101 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834127 Mulliken charges: 1 1 C 0.051347 2 C 0.051108 3 C -0.172124 4 C -0.125553 5 C -0.125457 6 C -0.172235 7 C -0.412687 8 C -0.412456 9 H 0.155480 10 H 0.150232 11 H 0.150224 12 H 0.155494 13 H 0.175715 14 H 0.175689 15 S 1.340082 16 O -0.672801 17 O -0.643830 18 H 0.165899 19 H 0.165873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051347 2 C 0.051108 3 C -0.016644 4 C 0.024680 5 C 0.024767 6 C -0.016741 7 C -0.071073 8 C -0.070894 15 S 1.340082 16 O -0.672801 17 O -0.643830 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2221 Y= 0.0020 Z= -1.9526 Tot= 3.7676 N-N= 3.377133857641D+02 E-N=-6.035256518648D+02 KE=-3.434131174910D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C8H8O2S1|IA2514|17-Jan-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.7755834844,-0.7124301634,-0. 4705415269|C,0.8108139446,0.7457656091,-0.4096844516|C,2.0074925079,1. 3787534223,0.1298060416|C,3.0717242698,0.6456686754,0.5369450058|C,3.0 369311412,-0.8006194293,0.4762179746|C,1.9394656154,-1.4450974793,0.01 1472395|C,-0.4014529315,-1.3557037751,-0.769581272|C,-0.3331669219,1.4 676248135,-0.6520762929|H,2.0160104961,2.4676175573,0.1763795137|H,3.9 75415139,1.1161402852,0.923057346|H,3.9163300342,-1.3446111973,0.81946 17601|H,1.8956412196,-2.5331832654,-0.0333921664|H,-1.133930871,-0.986 9999727,-1.481386139|H,-1.0809550695,1.1949769641,-1.3907403737|S,-1.6 030019864,0.0257331057,0.732437604|O,-2.950005505,0.0769358295,0.26812 84059|O,-1.1275004434,-0.0418104967,2.0729117781|H,-0.5280708789,-2.41 43976068,-0.5741184706|H,-0.4091692446,2.5112231239,-0.368950132||Vers ion=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=8.323e-009|RMSF=1.283 e-005|Dipole=1.2158337,0.0070146,-0.8478685|PG=C01 [X(C8H8O2S1)]||@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 17 16:56:53 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\chele_TS3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7755834844,-0.7124301634,-0.4705415269 C,0,0.8108139446,0.7457656091,-0.4096844516 C,0,2.0074925079,1.3787534223,0.1298060416 C,0,3.0717242698,0.6456686754,0.5369450058 C,0,3.0369311412,-0.8006194293,0.4762179746 C,0,1.9394656154,-1.4450974793,0.011472395 C,0,-0.4014529315,-1.3557037751,-0.769581272 C,0,-0.3331669219,1.4676248135,-0.6520762929 H,0,2.0160104961,2.4676175573,0.1763795137 H,0,3.975415139,1.1161402852,0.923057346 H,0,3.9163300342,-1.3446111973,0.8194617601 H,0,1.8956412196,-2.5331832654,-0.0333921664 H,0,-1.133930871,-0.9869999727,-1.481386139 H,0,-1.0809550695,1.1949769641,-1.3907403737 S,0,-1.6030019864,0.0257331057,0.732437604 O,0,-2.950005505,0.0769358295,0.2681284059 O,0,-1.1275004434,-0.0418104967,2.0729117781 H,0,-0.5280708789,-2.4143976068,-0.5741184706 H,0,-0.4091692446,2.5112231239,-0.368950132 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3742 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3682 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3682 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9764 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.82 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.377 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9757 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8168 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3797 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4141 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1408 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.594 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.624 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7813 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5943 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7813 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6238 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4136 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1415 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4372 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1553 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3462 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.1952 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 82.8448 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 111.7787 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 113.3338 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 124.1495 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 91.3422 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 121.1984 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 82.8517 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 111.7844 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 113.3205 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 73.2802 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 107.0833 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 113.5773 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 107.118 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.59 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5939 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0232 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7517 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7125 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.016 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4313 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5583 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -170.9988 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9908 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8196 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4439 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -163.9594 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.802 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9345 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 5.419 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4608 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5203 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0205 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9607 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8072 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4623 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 163.9599 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.8222 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9083 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -5.4107 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4806 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8137 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5428 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.163 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0124 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7344 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7044 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0176 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4867 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5455 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8022 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1656 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4034 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 153.6536 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -58.5511 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -73.8637 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 29.3865 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 177.1818 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 175.4599 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) -81.2899 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) 66.5054 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -50.4106 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -153.6154 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 58.5278 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 73.8507 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -29.3541 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -177.2109 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -175.4641 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) 81.3311 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) -66.5258 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775583 -0.712430 -0.470542 2 6 0 0.810814 0.745766 -0.409684 3 6 0 2.007493 1.378753 0.129806 4 6 0 3.071724 0.645669 0.536945 5 6 0 3.036931 -0.800619 0.476218 6 6 0 1.939466 -1.445097 0.011472 7 6 0 -0.401453 -1.355704 -0.769581 8 6 0 -0.333167 1.467625 -0.652076 9 1 0 2.016010 2.467618 0.176380 10 1 0 3.975415 1.116140 0.923057 11 1 0 3.916330 -1.344611 0.819462 12 1 0 1.895641 -2.533183 -0.033392 13 1 0 -1.133931 -0.987000 -1.481386 14 1 0 -1.080955 1.194977 -1.390740 15 16 0 -1.603002 0.025733 0.732438 16 8 0 -2.950006 0.076936 0.268128 17 8 0 -1.127500 -0.041810 2.072912 18 1 0 -0.528071 -2.414398 -0.574118 19 1 0 -0.409169 2.511223 -0.368950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459890 0.000000 3 C 2.500213 1.457314 0.000000 4 C 2.851618 2.453129 1.354904 0.000000 5 C 2.453125 2.851618 2.435038 1.447981 0.000000 6 C 1.457313 2.500222 2.827148 2.435043 1.354906 7 C 1.374278 2.452609 3.753555 4.216096 3.699002 8 C 2.452534 1.374237 2.469398 3.699009 4.216105 9 H 3.474172 2.181913 1.089893 2.136361 3.437085 10 H 3.940141 3.453705 2.137974 1.089534 2.180455 11 H 3.453701 3.940140 3.396469 2.180456 1.089535 12 H 2.181919 3.474184 3.916937 3.437085 2.136357 13 H 2.177944 2.816568 4.249855 4.942348 4.611187 14 H 2.816328 2.177855 3.447368 4.611123 4.942158 15 S 2.765811 2.765754 3.902499 4.719704 4.719903 16 O 3.879271 3.879501 5.127441 6.054498 6.054487 17 O 3.246631 3.246633 3.952448 4.523860 4.524126 18 H 2.146377 3.436027 4.616556 4.853555 4.051756 19 H 3.435972 2.146359 2.715051 4.051859 4.853681 6 7 8 9 10 6 C 0.000000 7 C 2.469400 0.000000 8 C 3.753546 2.826598 0.000000 9 H 3.916937 4.621337 2.684205 0.000000 10 H 3.396471 5.303962 4.600920 2.494651 0.000000 11 H 2.137975 4.600916 5.303991 4.307883 2.463640 12 H 1.089892 2.684227 4.621344 5.006646 4.307879 13 H 3.447353 1.085879 2.711856 4.960312 6.025775 14 H 4.249604 2.711740 1.085886 3.696847 5.561183 15 S 3.902846 2.368153 2.368209 4.401051 5.687184 16 O 5.127318 3.102325 3.103004 5.512267 7.033515 17 O 3.952851 3.214534 3.214797 4.446991 5.357496 18 H 2.714995 1.084007 3.887694 5.556048 5.915033 19 H 4.616631 3.887633 1.083990 2.486118 4.779134 11 12 13 14 15 11 H 0.000000 12 H 2.494644 0.000000 13 H 5.561198 3.696712 0.000000 14 H 6.025559 4.960010 2.184501 0.000000 15 S 5.687569 4.401710 2.479248 2.479425 0.000000 16 O 7.033586 5.512162 2.736949 2.737738 1.425701 17 O 5.358046 4.447790 3.677833 3.678138 1.423915 18 H 4.779038 2.486137 1.796570 3.741676 2.969310 19 H 5.915211 5.556149 3.741705 1.796623 2.969167 16 17 18 19 16 O 0.000000 17 O 2.567658 0.000000 18 H 3.575177 3.604893 0.000000 19 H 3.575958 3.605089 4.931326 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655952 -0.730058 -0.645280 2 6 0 0.656007 0.729832 -0.645591 3 6 0 1.801492 1.413535 -0.058926 4 6 0 2.852588 0.724024 0.446580 5 6 0 2.852707 -0.723957 0.446532 6 6 0 1.801616 -1.413613 -0.058791 7 6 0 -0.485267 -1.413487 -0.990511 8 6 0 -0.485067 1.413111 -0.991433 9 1 0 1.783712 2.503283 -0.059165 10 1 0 3.719158 1.231911 0.868707 11 1 0 3.719491 -1.231729 0.868361 12 1 0 1.784044 -2.503363 -0.059132 13 1 0 -1.177891 -1.092698 -1.762845 14 1 0 -1.177525 1.091803 -1.763711 15 16 0 -1.810679 0.000304 0.370603 16 8 0 -3.125622 -0.000483 -0.180348 17 8 0 -1.421525 0.000470 1.740309 18 1 0 -0.601610 -2.465805 -0.757787 19 1 0 -0.601502 2.465520 -0.759243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0050542 0.7011746 0.6546958 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7133857641 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: "H:\Desktop\labs\year_3\Comp_TS\chele_TS3.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) = 0.400174639793E-02 A.U. after 2 cycles NFock= 1 Conv=0.23D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.83D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.02D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.80D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.37D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.86D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.09D-08 Max=3.40D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.94D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73124 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53271 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01626 0.02778 0.04672 Alpha virt. eigenvalues -- 0.08205 0.10206 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28957 0.29298 Alpha virt. eigenvalues -- 0.30126 0.30216 0.33746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948653 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948891 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172124 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125553 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125457 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172235 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412687 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412456 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844520 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849768 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849776 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844506 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824285 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824311 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659918 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672801 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643830 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834101 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834127 Mulliken charges: 1 1 C 0.051347 2 C 0.051109 3 C -0.172124 4 C -0.125553 5 C -0.125457 6 C -0.172235 7 C -0.412687 8 C -0.412456 9 H 0.155480 10 H 0.150232 11 H 0.150224 12 H 0.155494 13 H 0.175715 14 H 0.175689 15 S 1.340082 16 O -0.672801 17 O -0.643830 18 H 0.165899 19 H 0.165873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051347 2 C 0.051109 3 C -0.016644 4 C 0.024680 5 C 0.024767 6 C -0.016741 7 C -0.071073 8 C -0.070894 15 S 1.340082 16 O -0.672801 17 O -0.643830 APT charges: 1 1 C -0.081491 2 C -0.082159 3 C -0.166419 4 C -0.161696 5 C -0.161324 6 C -0.166671 7 C -0.265300 8 C -0.264653 9 H 0.178992 10 H 0.190462 11 H 0.190453 12 H 0.179019 13 H 0.123341 14 H 0.123294 15 S 1.671252 16 O -0.955569 17 O -0.792200 18 H 0.220326 19 H 0.220282 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081491 2 C -0.082159 3 C 0.012574 4 C 0.028766 5 C 0.029129 6 C 0.012348 7 C 0.078367 8 C 0.078923 15 S 1.671252 16 O -0.955569 17 O -0.792200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2222 Y= 0.0020 Z= -1.9526 Tot= 3.7676 N-N= 3.377133857641D+02 E-N=-6.035256518401D+02 KE=-3.434131174486D+01 Exact polarizability: 160.744 0.008 107.374 19.779 -0.004 61.759 Approx polarizability: 131.039 0.010 83.322 27.302 0.001 56.607 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.0574 -2.7704 -2.0705 -0.1368 -0.0181 0.5714 Low frequencies --- 1.4123 73.6059 77.6757 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2075467 77.7445490 29.4647004 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -486.0574 73.6059 77.6757 Red. masses -- 5.9701 7.6312 6.2039 Frc consts -- 0.8310 0.0244 0.0221 IR Inten -- 10.1464 3.4669 1.5988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.09 0.00 -0.01 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 0.20 -0.05 -0.39 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 17 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 18 1 0.27 -0.20 -0.38 -0.05 0.01 -0.17 0.10 -0.08 -0.10 19 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 4 5 6 A A A Frequencies -- 97.9227 149.8630 165.3300 Red. masses -- 6.5271 10.1573 4.0999 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4850 4.9843 16.5871 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 -0.09 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 17 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 18 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 19 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 7 8 9 A A A Frequencies -- 227.5854 241.3498 287.6088 Red. masses -- 5.2899 13.1876 3.8465 Frc consts -- 0.1614 0.4526 0.1875 IR Inten -- 5.2553 83.6464 24.9451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 8 6 -0.04 0.04 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.38 0.09 -0.04 0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 14 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 17 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 18 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 19 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 10 11 12 A A A Frequencies -- 366.1484 410.1986 442.5034 Red. masses -- 3.6330 2.5417 2.6367 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4772 0.5065 0.9960 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.12 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.12 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.27 0.21 -0.21 0.35 -0.06 0.17 0.21 -0.03 0.03 19 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 13 14 15 A A A Frequencies -- 449.2495 486.3100 558.3593 Red. masses -- 2.9824 4.8317 6.7791 Frc consts -- 0.3546 0.6732 1.2452 IR Inten -- 47.0842 0.3604 1.1514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.01 -0.01 -0.05 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 19 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 16 17 18 A A A Frequencies -- 708.2489 729.3604 741.2649 Red. masses -- 3.1348 1.1332 1.0747 Frc consts -- 0.9265 0.3552 0.3479 IR Inten -- 0.0285 3.3420 0.0045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 2 6 0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 3 6 0.00 0.02 0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 0.02 -0.04 -0.02 0.01 0.02 0.01 0.00 0.01 7 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 8 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 9 1 -0.20 0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 10 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 -0.02 0.01 -0.01 11 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 0.02 0.01 0.01 12 1 0.20 0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 13 1 0.16 0.06 -0.12 0.27 -0.15 -0.31 -0.28 0.17 0.34 14 1 -0.16 0.06 0.12 0.27 0.15 -0.32 0.28 0.17 -0.34 15 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 18 1 -0.02 -0.06 -0.17 -0.19 0.10 0.38 0.22 -0.13 -0.45 19 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 19 20 21 A A A Frequencies -- 813.0091 820.6234 859.4923 Red. masses -- 1.2593 5.6160 2.7388 Frc consts -- 0.4904 2.2283 1.1921 IR Inten -- 73.9576 2.3865 6.3459 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 -0.03 -0.13 -0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 -0.03 0.13 -0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 0.09 0.14 0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 0.05 0.03 0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 0.05 -0.03 0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 0.09 -0.14 0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 -0.10 -0.10 -0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 -0.10 0.10 -0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 0.20 0.14 0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 0.14 -0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 0.14 0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 0.20 -0.14 0.09 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 -0.13 0.14 0.07 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 8 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 18 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 19 1 0.13 0.02 -0.11 -0.06 0.03 0.09 -0.53 0.03 0.04 22 23 24 A A A Frequencies -- 894.3072 944.5320 955.8715 Red. masses -- 1.4651 1.5138 1.6193 Frc consts -- 0.6904 0.7957 0.8717 IR Inten -- 1.1285 5.6596 7.1821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 -0.04 0.02 0.05 2 6 0.03 0.00 -0.06 0.02 0.01 -0.01 0.04 0.02 -0.05 3 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 -0.04 -0.09 0.00 4 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 -0.02 0.02 0.04 5 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 0.02 0.02 -0.03 6 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 0.04 -0.09 0.00 7 6 0.01 -0.03 0.01 0.05 -0.07 0.07 -0.04 0.07 -0.07 8 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 0.04 0.07 0.07 9 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 -0.05 -0.08 -0.11 10 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 0.03 0.14 -0.20 11 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 -0.02 0.14 0.19 12 1 -0.27 0.03 0.48 -0.13 0.06 0.15 0.05 -0.08 0.12 13 1 0.14 0.08 -0.08 0.30 0.39 -0.01 -0.29 -0.39 0.01 14 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 0.30 -0.38 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 18 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 0.33 0.06 0.21 19 1 0.11 -0.02 0.06 -0.31 0.05 -0.20 -0.33 0.06 -0.21 25 26 27 A A A Frequencies -- 956.6833 976.2083 985.6469 Red. masses -- 1.6688 2.9088 1.6946 Frc consts -- 0.8999 1.6333 0.9700 IR Inten -- 21.2675 194.9562 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.03 0.02 0.05 -0.01 0.00 0.03 2 6 -0.01 -0.01 0.01 -0.03 -0.02 0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 0.04 0.00 -0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 -0.02 0.01 0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 -0.02 -0.01 0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 0.04 0.00 -0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 0.03 0.05 -0.06 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 0.03 -0.05 -0.05 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 -0.19 -0.01 0.30 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 0.08 0.01 -0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 0.08 -0.01 -0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 -0.19 0.01 0.30 -0.15 -0.01 0.33 13 1 0.04 -0.21 -0.16 -0.25 -0.06 0.17 -0.02 -0.07 -0.03 14 1 0.03 0.22 -0.16 -0.25 0.06 0.17 0.02 -0.07 0.03 15 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 16 8 -0.07 0.00 -0.04 0.19 0.00 0.10 0.00 0.00 0.00 17 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 18 1 0.18 -0.05 -0.08 -0.02 0.15 0.39 0.06 0.00 0.02 19 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 -0.06 0.00 -0.02 28 29 30 A A A Frequencies -- 1025.1767 1049.1262 1103.5353 Red. masses -- 1.7294 1.1967 1.8017 Frc consts -- 1.0709 0.7760 1.2927 IR Inten -- 38.2381 2.1875 3.3056 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 2 6 0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 3 6 0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.15 0.04 5 6 0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 0.03 6 6 0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 6 -0.07 -0.02 0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 8 6 -0.07 0.02 0.04 0.06 0.02 -0.06 0.00 0.01 0.01 9 1 0.09 0.03 -0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 10 1 0.02 -0.05 0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 11 1 0.02 0.05 0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 12 1 0.09 -0.03 -0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 0.30 -0.19 -0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 14 1 0.30 0.19 -0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 15 16 -0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.25 -0.15 -0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 19 1 0.25 0.14 -0.36 -0.29 -0.11 0.31 -0.04 0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0165 1193.3635 1223.2424 Red. masses -- 1.3488 1.0583 17.7473 Frc consts -- 1.0786 0.8880 15.6461 IR Inten -- 11.2433 1.5638 220.8348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.30 -0.05 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.06 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 18 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 19 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8243 1304.7105 1314.1390 Red. masses -- 1.3218 1.1456 1.1767 Frc consts -- 1.2537 1.1490 1.1973 IR Inten -- 0.0140 13.4086 55.9717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 0.02 0.09 10 1 -0.05 0.07 -0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 11 1 0.05 0.07 0.02 0.10 0.20 0.05 0.05 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 0.02 0.00 0.18 -0.02 0.09 13 1 0.05 0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 19 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 37 38 39 A A A Frequencies -- 1354.7737 1381.9598 1449.2969 Red. masses -- 2.0052 1.9510 6.6482 Frc consts -- 2.1684 2.1953 8.2276 IR Inten -- 0.1102 1.8915 28.9434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 19 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 40 41 42 A A A Frequencies -- 1532.5660 1640.7015 1652.0912 Red. masses -- 7.0207 9.5790 9.8629 Frc consts -- 9.7156 15.1925 15.8608 IR Inten -- 73.2301 3.5651 2.3267 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.07 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.08 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.09 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.30 -0.19 0.11 0.13 -0.07 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 19 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.07 -0.03 43 44 45 A A A Frequencies -- 1729.3071 2698.7553 2702.1558 Red. masses -- 9.5879 1.0940 1.0953 Frc consts -- 16.8934 4.6944 4.7118 IR Inten -- 0.4884 17.2570 89.9979 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 8 6 0.02 -0.02 0.01 0.03 0.04 0.04 0.03 0.04 0.04 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 0.03 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 13 1 -0.01 0.00 0.02 0.39 -0.15 0.43 -0.38 0.14 -0.41 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 -0.38 -0.14 -0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 0.07 0.38 -0.07 19 1 -0.01 -0.02 0.00 0.07 -0.36 -0.06 0.07 -0.38 -0.07 46 47 48 A A A Frequencies -- 2744.0358 2748.4192 2753.7120 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7878 IR Inten -- 43.5172 53.1404 59.0895 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 19 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 49 50 51 A A A Frequencies -- 2761.0274 2761.6589 2770.6001 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7404 4.8336 4.7838 IR Inten -- 420.9089 249.3857 21.1890 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 8 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 9 1 0.00 -0.15 0.00 -0.01 0.35 0.00 0.00 -0.20 0.00 10 1 -0.10 -0.06 -0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 11 1 0.10 -0.06 0.05 0.43 -0.25 0.21 -0.16 0.09 -0.08 12 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 13 1 -0.23 0.11 -0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 14 1 0.23 0.11 0.25 0.11 0.05 0.12 0.23 0.11 0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.56 0.12 0.03 0.22 -0.05 0.06 0.52 -0.12 19 1 0.07 -0.55 -0.12 0.03 -0.23 -0.05 0.06 -0.52 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.095992573.882832756.61040 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 -0.00004 Z -0.02126 0.00004 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09623 0.03365 0.03142 Rotational constants (GHZ): 2.00505 0.70117 0.65470 1 imaginary frequencies ignored. Zero-point vibrational energy 345404.7 (Joules/Mol) 82.55370 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.90 111.76 140.89 215.62 237.87 (Kelvin) 327.44 347.25 413.80 526.81 590.18 636.66 646.37 699.69 803.35 1019.01 1049.39 1066.51 1169.74 1180.69 1236.62 1286.71 1358.97 1375.28 1376.45 1404.54 1418.12 1475.00 1509.46 1587.74 1676.20 1716.98 1759.97 1825.55 1877.19 1890.75 1949.21 1988.33 2085.21 2205.02 2360.60 2376.99 2488.08 3882.90 3887.79 3948.05 3954.36 3961.97 3972.50 3973.41 3986.27 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095058 Sum of electronic and zero-point Energies= 0.135559 Sum of electronic and thermal Energies= 0.146001 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099059 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.334 100.784 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.283 Vibration 1 0.599 1.966 4.055 Vibration 2 0.599 1.964 3.949 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.674 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.793 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.189090D-43 -43.723331 -100.676689 Total V=0 0.615007D+17 16.788880 38.657825 Vib (Bot) 0.244164D-57 -57.612318 -132.657264 Vib (Bot) 1 0.280058D+01 0.447248 1.029828 Vib (Bot) 2 0.265227D+01 0.423617 0.975415 Vib (Bot) 3 0.209665D+01 0.321526 0.740340 Vib (Bot) 4 0.135308D+01 0.131324 0.302385 Vib (Bot) 5 0.122077D+01 0.086632 0.199478 Vib (Bot) 6 0.866336D+00 -0.062313 -0.143482 Vib (Bot) 7 0.811933D+00 -0.090480 -0.208337 Vib (Bot) 8 0.665772D+00 -0.176675 -0.406808 Vib (Bot) 9 0.498530D+00 -0.302308 -0.696091 Vib (Bot) 10 0.431245D+00 -0.365276 -0.841080 Vib (Bot) 11 0.389887D+00 -0.409062 -0.941899 Vib (Bot) 12 0.381952D+00 -0.417991 -0.962461 Vib (Bot) 13 0.342043D+00 -0.465919 -1.072818 Vib (Bot) 14 0.278800D+00 -0.554707 -1.277260 Vib (V=0) 0.794132D+03 2.899893 6.677250 Vib (V=0) 1 0.334487D+01 0.524379 1.207427 Vib (V=0) 2 0.319899D+01 0.505012 1.162834 Vib (V=0) 3 0.265544D+01 0.424137 0.976611 Vib (V=0) 4 0.194251D+01 0.288363 0.663980 Vib (V=0) 5 0.181919D+01 0.259879 0.598393 Vib (V=0) 6 0.150027D+01 0.176169 0.405645 Vib (V=0) 7 0.145354D+01 0.162427 0.374001 Vib (V=0) 8 0.133262D+01 0.124706 0.287145 Vib (V=0) 9 0.120607D+01 0.081372 0.187366 Vib (V=0) 10 0.116028D+01 0.064563 0.148663 Vib (V=0) 11 0.113404D+01 0.054630 0.125790 Vib (V=0) 12 0.112920D+01 0.052769 0.121506 Vib (V=0) 13 0.110580D+01 0.043677 0.100569 Vib (V=0) 14 0.107248D+01 0.030388 0.069971 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904634D+06 5.956473 13.715286 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031470 -0.000019007 -0.000006799 2 6 -0.000004492 -0.000008379 0.000006284 3 6 0.000013110 0.000005125 0.000000983 4 6 -0.000004729 0.000014798 0.000003703 5 6 -0.000004580 -0.000015378 -0.000002531 6 6 0.000017525 -0.000001806 -0.000001378 7 6 0.000050711 0.000015159 -0.000020882 8 6 0.000011627 0.000001568 -0.000020783 9 1 0.000001115 0.000000578 0.000001204 10 1 0.000001950 0.000001098 -0.000004397 11 1 -0.000000277 -0.000000860 0.000001100 12 1 -0.000002450 -0.000001005 0.000006274 13 1 -0.000004783 0.000000234 -0.000001752 14 1 -0.000007367 0.000005200 -0.000000649 15 16 -0.000033298 -0.000023222 0.000028951 16 8 -0.000006685 0.000010377 0.000002625 17 8 -0.000000266 0.000006507 0.000009439 18 1 0.000002206 0.000003841 0.000000980 19 1 0.000002154 0.000005173 -0.000002371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050711 RMS 0.000012830 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030786 RMS 0.000006821 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04187 0.00526 0.00664 0.00668 0.00752 Eigenvalues --- 0.00852 0.01093 0.01479 0.01736 0.01964 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03021 0.03191 0.03766 0.04068 0.04335 Eigenvalues --- 0.04548 0.04988 0.04998 0.05698 0.10315 Eigenvalues --- 0.10930 0.11041 0.11053 0.12193 0.12764 Eigenvalues --- 0.14794 0.14943 0.16011 0.25635 0.25677 Eigenvalues --- 0.26054 0.26206 0.27066 0.27392 0.27710 Eigenvalues --- 0.27990 0.31686 0.35725 0.39205 0.42879 Eigenvalues --- 0.49761 0.52291 0.57022 0.60779 0.63734 Eigenvalues --- 0.70470 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.56786 -0.56784 0.24241 -0.24235 0.19996 D22 A31 A22 A28 R3 1 -0.19989 0.12033 0.10388 0.10378 0.09779 Angle between quadratic step and forces= 83.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028791 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75879 0.00000 0.00000 -0.00009 -0.00009 2.75870 R2 2.75392 0.00001 0.00000 -0.00001 -0.00001 2.75391 R3 2.59701 -0.00003 0.00000 0.00002 0.00002 2.59703 R4 2.75392 0.00001 0.00000 -0.00002 -0.00002 2.75391 R5 2.59693 0.00001 0.00000 0.00010 0.00010 2.59703 R6 2.56040 0.00000 0.00000 0.00002 0.00002 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00001 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05201 0.00000 0.00000 0.00002 0.00002 2.05203 R14 4.47516 0.00003 0.00000 -0.00032 -0.00032 4.47484 R15 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R17 4.47527 0.00003 0.00000 -0.00043 -0.00043 4.47484 R18 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R19 2.69418 0.00001 0.00000 0.00003 0.00003 2.69421 R20 2.69081 0.00001 0.00000 0.00004 0.00004 2.69085 A1 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A2 2.09125 0.00000 0.00000 -0.00011 -0.00011 2.09115 A3 2.11843 0.00000 0.00000 0.00009 0.00009 2.11851 A4 2.05906 0.00000 0.00000 0.00003 0.00003 2.05910 A5 2.09120 0.00000 0.00000 -0.00005 -0.00005 2.09115 A6 2.11848 0.00000 0.00000 0.00004 0.00004 2.11851 A7 2.11907 0.00000 0.00000 -0.00003 -0.00003 2.11904 A8 2.04449 0.00000 0.00000 0.00003 0.00003 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11907 0.00000 0.00000 -0.00003 -0.00003 2.11904 A17 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.16692 0.00000 0.00000 -0.00002 -0.00002 2.16689 A20 1.59429 0.00001 0.00000 0.00011 0.00011 1.59440 A21 2.11526 -0.00001 0.00000 -0.00005 -0.00005 2.11521 A22 1.44591 0.00000 0.00000 0.00023 0.00023 1.44614 A23 1.95091 0.00000 0.00000 0.00001 0.00001 1.95092 A24 1.97805 -0.00001 0.00000 -0.00016 -0.00016 1.97789 A25 2.16682 0.00000 0.00000 0.00008 0.00008 2.16689 A26 1.59422 0.00001 0.00000 0.00018 0.00018 1.59440 A27 2.11531 0.00000 0.00000 -0.00010 -0.00010 2.11521 A28 1.44603 0.00000 0.00000 0.00011 0.00011 1.44614 A29 1.95101 0.00000 0.00000 -0.00009 -0.00009 1.95092 A30 1.97782 0.00000 0.00000 0.00007 0.00007 1.97789 A31 1.27898 -0.00002 0.00000 0.00002 0.00002 1.27900 A32 1.86896 0.00001 0.00000 0.00045 0.00045 1.86940 A33 1.98230 0.00000 0.00000 0.00012 0.00012 1.98242 A34 1.86956 0.00000 0.00000 -0.00016 -0.00016 1.86940 A35 1.98252 0.00000 0.00000 -0.00010 -0.00010 1.98242 A36 2.24439 -0.00001 0.00000 -0.00020 -0.00020 2.24419 D1 -0.00040 0.00000 0.00000 0.00040 0.00040 0.00000 D2 -2.96273 0.00000 0.00000 0.00028 0.00028 -2.96244 D3 2.96204 0.00001 0.00000 0.00040 0.00040 2.96244 D4 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D5 -0.02498 0.00000 0.00000 -0.00036 -0.00036 -0.02534 D6 3.13388 0.00000 0.00000 -0.00048 -0.00048 3.13341 D7 -2.98449 0.00000 0.00000 -0.00034 -0.00034 -2.98483 D8 0.17437 -0.00001 0.00000 -0.00045 -0.00045 0.17392 D9 0.64262 0.00000 0.00000 0.00028 0.00028 0.64290 D10 -0.79315 -0.00001 0.00000 -0.00008 -0.00008 -0.79322 D11 -2.86163 0.00000 0.00000 0.00006 0.00006 -2.86157 D12 -2.68435 0.00000 0.00000 0.00027 0.00027 -2.68408 D13 2.16307 0.00000 0.00000 -0.00009 -0.00009 2.16298 D14 0.09458 0.00000 0.00000 0.00005 0.00005 0.09463 D15 0.02550 0.00000 0.00000 -0.00015 -0.00015 0.02534 D16 -3.13322 0.00000 0.00000 -0.00018 -0.00018 -3.13341 D17 2.98487 0.00000 0.00000 -0.00004 -0.00004 2.98483 D18 -0.17385 0.00000 0.00000 -0.00007 -0.00007 -0.17392 D19 -0.64241 0.00000 0.00000 -0.00050 -0.00050 -0.64290 D20 0.79347 0.00000 0.00000 -0.00024 -0.00024 0.79322 D21 2.86164 0.00001 0.00000 -0.00007 -0.00007 2.86157 D22 2.68470 0.00000 0.00000 -0.00062 -0.00062 2.68408 D23 -2.16261 0.00000 0.00000 -0.00037 -0.00037 -2.16298 D24 -0.09444 0.00000 0.00000 -0.00019 -0.00019 -0.09463 D25 -0.02584 0.00000 0.00000 -0.00016 -0.00016 -0.02600 D26 3.12089 0.00000 0.00000 -0.00021 -0.00021 3.12068 D27 3.13361 0.00000 0.00000 -0.00013 -0.00013 3.13348 D28 -0.00284 0.00000 0.00000 -0.00017 -0.00017 -0.00302 D29 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D30 -3.13696 0.00000 0.00000 0.00026 0.00026 -3.13670 D31 3.13643 0.00000 0.00000 0.00026 0.00026 3.13670 D32 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D33 0.02595 0.00000 0.00000 0.00005 0.00005 0.02600 D34 -3.13366 0.00000 0.00000 0.00017 0.00017 -3.13348 D35 -3.12069 0.00000 0.00000 0.00001 0.00001 -3.12068 D36 0.00289 0.00000 0.00000 0.00013 0.00013 0.00302 D37 0.87970 0.00000 0.00000 0.00003 0.00003 0.87973 D38 2.68176 0.00000 0.00000 -0.00025 -0.00025 2.68151 D39 -1.02191 0.00001 0.00000 0.00015 0.00015 -1.02176 D40 -1.28916 0.00000 0.00000 0.00008 0.00008 -1.28909 D41 0.51289 -0.00001 0.00000 -0.00019 -0.00019 0.51270 D42 3.09241 0.00000 0.00000 0.00021 0.00021 3.09261 D43 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D44 -1.41878 -0.00001 0.00000 -0.00029 -0.00029 -1.41907 D45 1.16074 0.00000 0.00000 0.00011 0.00011 1.16084 D46 -0.87983 0.00000 0.00000 0.00010 0.00010 -0.87973 D47 -2.68109 0.00000 0.00000 -0.00042 -0.00042 -2.68151 D48 1.02150 0.00000 0.00000 0.00025 0.00025 1.02176 D49 1.28894 0.00001 0.00000 0.00015 0.00015 1.28909 D50 -0.51233 0.00000 0.00000 -0.00037 -0.00037 -0.51270 D51 -3.09291 0.00000 0.00000 0.00030 0.00030 -3.09261 D52 -3.06243 0.00000 0.00000 0.00010 0.00010 -3.06233 D53 1.41950 0.00000 0.00000 -0.00042 -0.00042 1.41907 D54 -1.16109 0.00000 0.00000 0.00025 0.00025 -1.16084 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001223 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-8.671147D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3742 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3682 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3682 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9764 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.82 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.377 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9757 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8168 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3797 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4141 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1408 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.594 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.624 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7813 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5943 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7813 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6238 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4136 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1415 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4372 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1553 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3462 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1952 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8448 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7787 -DE/DX = 0.0 ! ! A24 A(15,7,18) 113.3338 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1495 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3422 -DE/DX = 0.0 ! ! A27 A(2,8,19) 121.1984 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8517 -DE/DX = 0.0 ! ! A29 A(14,8,19) 111.7844 -DE/DX = 0.0 ! ! A30 A(15,8,19) 113.3205 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2802 -DE/DX = 0.0 ! ! A32 A(7,15,16) 107.0833 -DE/DX = 0.0 ! ! A33 A(7,15,17) 113.5773 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.118 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.59 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5939 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0232 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7517 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7125 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.016 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4313 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5583 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -170.9988 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9908 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8196 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4439 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9594 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.802 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9345 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.419 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4608 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5203 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0205 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9607 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8072 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4623 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9599 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.8222 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9083 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4107 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4806 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8137 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5428 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.163 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0124 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7344 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7044 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0176 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4867 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5455 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8022 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1656 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4034 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 153.6536 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -58.5511 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8637 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 29.3865 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 177.1818 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 175.4599 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -81.2899 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 66.5054 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.4106 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6154 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5278 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8507 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -29.3541 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -177.2109 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -175.4641 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 81.3311 -DE/DX = 0.0 ! ! 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EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 17 16:57:00 2017.