Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5756. 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 22-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\TS_optim_pm6.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.71863 -1.13967 -0.45115 C 1.56553 -1.5553 0.1247 C 0.58463 -0.60637 0.64642 C 0.88544 0.81552 0.51377 C 2.13046 1.19734 -0.1435 C 3.01052 0.2715 -0.59303 H -1.24716 -0.46856 1.78924 H 3.45767 -1.84907 -0.82402 H 1.33689 -2.61444 0.23624 C -0.63155 -1.04424 1.10588 C -0.04274 1.76581 0.85105 H 2.32792 2.26483 -0.24818 H 3.9475 0.55281 -1.0684 H 0.0668 2.8053 0.56462 O -1.35592 -1.35217 -1.09713 O -1.45952 1.18659 -0.55392 S -1.98395 -0.16853 -0.60383 H -0.86714 1.59285 1.5332 H -0.88964 -2.09543 1.12581 Add virtual bond connecting atoms O16 and C11 Dist= 3.93D+00. Add virtual bond connecting atoms O16 and H18 Dist= 4.17D+00. The following ModRedundant input section has been read: B 11 16 F B 10 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 estimate D2E/DX2 ! ! R2 R(1,6) 1.448 estimate D2E/DX2 ! ! R3 R(1,8) 1.0902 estimate D2E/DX2 ! ! R4 R(2,3) 1.4611 estimate D2E/DX2 ! ! R5 R(2,9) 1.0893 estimate D2E/DX2 ! ! R6 R(3,4) 1.4594 estimate D2E/DX2 ! ! R7 R(3,10) 1.3718 estimate D2E/DX2 ! ! R8 R(4,5) 1.4587 estimate D2E/DX2 ! ! R9 R(4,11) 1.3705 estimate D2E/DX2 ! ! R10 R(5,6) 1.3542 estimate D2E/DX2 ! ! R11 R(5,12) 1.0906 estimate D2E/DX2 ! ! R12 R(6,13) 1.0877 estimate D2E/DX2 ! ! R13 R(7,10) 1.0851 estimate D2E/DX2 ! ! R14 R(10,17) 2.3492 Frozen ! ! R15 R(10,19) 1.0826 estimate D2E/DX2 ! ! R16 R(11,14) 1.0838 estimate D2E/DX2 ! ! R17 R(11,16) 2.0777 Frozen ! ! R18 R(11,18) 1.0839 estimate D2E/DX2 ! ! R19 R(15,17) 1.4279 estimate D2E/DX2 ! ! R20 R(16,17) 1.4539 estimate D2E/DX2 ! ! R21 R(16,18) 2.2073 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.8244 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.5298 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.6458 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6096 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.3786 estimate D2E/DX2 ! ! A6 A(3,2,9) 117.002 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.512 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.4944 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.612 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.1578 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.9035 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.4925 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6888 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.9988 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.3093 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.1832 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.9389 estimate D2E/DX2 ! ! A18 A(5,6,13) 121.8778 estimate D2E/DX2 ! ! A19 A(3,10,7) 122.9941 estimate D2E/DX2 ! ! A20 A(3,10,19) 121.8334 estimate D2E/DX2 ! ! A21 A(7,10,19) 111.6114 estimate D2E/DX2 ! ! A22 A(4,11,14) 122.1103 estimate D2E/DX2 ! ! A23 A(4,11,16) 95.8597 estimate D2E/DX2 ! ! A24 A(4,11,18) 124.0096 estimate D2E/DX2 ! ! A25 A(14,11,16) 99.067 estimate D2E/DX2 ! ! A26 A(14,11,18) 113.3439 estimate D2E/DX2 ! ! A27 A(11,16,17) 121.939 estimate D2E/DX2 ! ! A28 A(17,16,18) 107.5061 estimate D2E/DX2 ! ! A29 A(15,17,16) 128.7435 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.153 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9852 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 178.897 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0648 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.2776 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.6113 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.7705 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.3406 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.575 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 173.5973 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.4561 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -7.5216 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8066 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 173.178 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -172.1328 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 0.2386 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 158.8431 estimate D2E/DX2 ! ! D18 D(2,3,10,19) 1.9232 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -28.4254 estimate D2E/DX2 ! ! D20 D(4,3,10,19) 174.6547 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -1.6921 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 178.9472 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -174.0962 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 6.5432 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -166.3779 estimate D2E/DX2 ! ! D26 D(3,4,11,16) -61.8156 estimate D2E/DX2 ! ! D27 D(3,4,11,18) 22.5859 estimate D2E/DX2 ! ! D28 D(5,4,11,14) 5.8158 estimate D2E/DX2 ! ! D29 D(5,4,11,16) 110.3781 estimate D2E/DX2 ! ! D30 D(5,4,11,18) -165.2204 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 1.1702 estimate D2E/DX2 ! ! D32 D(4,5,6,13) -178.9454 estimate D2E/DX2 ! ! D33 D(12,5,6,1) -179.4966 estimate D2E/DX2 ! ! D34 D(12,5,6,13) 0.3879 estimate D2E/DX2 ! ! D35 D(4,11,16,17) 56.6218 estimate D2E/DX2 ! ! D36 D(14,11,16,17) -179.4964 estimate D2E/DX2 ! ! D37 D(11,16,17,15) -75.45 estimate D2E/DX2 ! ! D38 D(18,16,17,15) -103.4456 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718634 -1.139667 -0.451147 2 6 0 1.565530 -1.555304 0.124698 3 6 0 0.584626 -0.606366 0.646422 4 6 0 0.885438 0.815521 0.513767 5 6 0 2.130459 1.197339 -0.143495 6 6 0 3.010525 0.271501 -0.593029 7 1 0 -1.247157 -0.468561 1.789243 8 1 0 3.457668 -1.849065 -0.824020 9 1 0 1.336894 -2.614436 0.236239 10 6 0 -0.631550 -1.044244 1.105875 11 6 0 -0.042740 1.765813 0.851054 12 1 0 2.327921 2.264833 -0.248180 13 1 0 3.947497 0.552809 -1.068398 14 1 0 0.066797 2.805300 0.564618 15 8 0 -1.355915 -1.352173 -1.097135 16 8 0 -1.459520 1.186589 -0.553924 17 16 0 -1.983953 -0.168533 -0.603825 18 1 0 -0.867137 1.592852 1.533203 19 1 0 -0.889643 -2.095431 1.125805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354253 0.000000 3 C 2.458263 1.461113 0.000000 4 C 2.848583 2.496940 1.459400 0.000000 5 C 2.429444 2.822785 2.503382 1.458717 0.000000 6 C 1.448008 2.437285 2.862145 2.457021 1.354169 7 H 4.604045 3.444260 2.163437 2.797082 4.233083 8 H 1.090161 2.136948 3.458449 3.937773 3.391928 9 H 2.134631 1.089255 2.183232 3.470654 3.911978 10 C 3.695559 2.459888 1.371830 2.471957 3.770187 11 C 4.214585 3.760843 2.462254 1.370522 2.456641 12 H 3.432852 3.913275 3.476086 2.182161 1.090639 13 H 2.180729 3.397261 3.948822 3.456656 2.138339 14 H 4.860739 4.631911 3.451710 2.152203 2.710288 15 O 4.130909 3.173166 2.713286 3.509639 4.423149 16 O 4.783200 4.138772 2.972213 2.603168 3.613380 17 S 4.804241 3.879782 2.890054 3.232766 4.359575 18 H 4.925653 4.220502 2.780388 2.171408 3.457359 19 H 4.052151 2.705887 2.149556 3.463978 4.644833 6 7 8 9 10 6 C 0.000000 7 H 4.934650 0.000000 8 H 2.179471 5.556106 0.000000 9 H 3.437639 3.700530 2.491510 0.000000 10 C 4.228731 1.085069 4.592813 2.663933 0.000000 11 C 3.693341 2.706150 5.303402 4.633354 2.882369 12 H 2.135004 4.940012 4.304890 5.002406 4.641328 13 H 1.087670 6.016123 2.463463 4.306828 5.314670 14 H 4.052878 3.734213 5.923634 5.576246 3.949638 15 O 4.685749 3.020559 4.846863 3.259205 2.339397 16 O 4.562918 2.876639 5.785057 4.784567 2.901221 17 S 5.013837 2.521837 5.699466 4.209059 2.349242 18 H 4.615527 2.111728 6.008929 4.923529 2.681862 19 H 4.875251 1.792951 4.770915 2.453194 1.082591 11 12 13 14 15 11 C 0.000000 12 H 2.660333 0.000000 13 H 4.591042 2.495358 0.000000 14 H 1.083779 2.462809 4.774965 0.000000 15 O 3.904062 5.232027 5.635243 4.697884 0.000000 16 O 2.077674 3.949785 5.468290 2.490182 2.598292 17 S 3.102688 4.963871 5.993185 3.796646 1.427862 18 H 1.083916 3.719312 5.570522 1.811193 3.978788 19 H 3.962567 5.590390 5.935118 5.024627 2.389834 16 17 18 19 16 O 0.000000 17 S 1.453917 0.000000 18 H 2.207276 2.986075 0.000000 19 H 3.730671 2.811062 3.710783 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536761 -1.114854 -0.310175 2 6 0 1.408403 -1.447428 0.360796 3 6 0 0.442152 -0.435968 0.782888 4 6 0 0.729514 0.954026 0.443495 5 6 0 1.946880 1.241887 -0.306845 6 6 0 2.814925 0.263241 -0.656879 7 1 0 -1.346454 -0.142320 1.964039 8 1 0 3.265477 -1.868613 -0.608960 9 1 0 1.190265 -2.481044 0.626372 10 6 0 -0.753449 -0.806726 1.344132 11 6 0 -0.190943 1.941316 0.680877 12 1 0 2.134074 2.284714 -0.565615 13 1 0 3.731840 0.476566 -1.201661 14 1 0 -0.098235 2.931183 0.249433 15 8 0 -1.557761 -1.417212 -0.766121 16 8 0 -1.655797 1.172252 -0.575894 17 16 0 -2.173825 -0.177037 -0.417958 18 1 0 -0.988273 1.863998 1.411055 19 1 0 -1.004490 -1.845178 1.519058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7534180 0.8385102 0.6851571 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 344.4011769553 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) = 0.162371620040E-01 A.U. after 21 cycles NFock= 20 Conv=0.92D-08 -V/T= 1.0005 ********************************************************************** 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 -- -1.17497 -1.08569 -1.08160 -1.00692 -0.97866 Alpha occ. eigenvalues -- -0.89297 -0.83805 -0.76406 -0.74365 -0.70900 Alpha occ. eigenvalues -- -0.62601 -0.60074 -0.58271 -0.56280 -0.54326 Alpha occ. eigenvalues -- -0.53513 -0.51851 -0.50948 -0.50101 -0.48767 Alpha occ. eigenvalues -- -0.46807 -0.44903 -0.43751 -0.42723 -0.42064 Alpha occ. eigenvalues -- -0.38350 -0.37085 -0.34305 -0.29939 Alpha virt. eigenvalues -- -0.02704 -0.01435 0.02907 0.04370 0.04594 Alpha virt. eigenvalues -- 0.09529 0.10571 0.15084 0.15306 0.16870 Alpha virt. eigenvalues -- 0.17879 0.19186 0.19763 0.20189 0.21364 Alpha virt. eigenvalues -- 0.21605 0.21916 0.22216 0.22270 0.23116 Alpha virt. eigenvalues -- 0.23423 0.23648 0.24510 0.27841 0.28979 Alpha virt. eigenvalues -- 0.29456 0.29886 0.33231 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.087347 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.209186 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801906 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.120783 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.094546 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.196882 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.837169 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858349 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839333 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.531572 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.123753 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858258 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850591 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853348 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.627757 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.632584 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.799377 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857927 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.819330 Mulliken charges: 1 1 C -0.087347 2 C -0.209186 3 C 0.198094 4 C -0.120783 5 C -0.094546 6 C -0.196882 7 H 0.162831 8 H 0.141651 9 H 0.160667 10 C -0.531572 11 C -0.123753 12 H 0.141742 13 H 0.149409 14 H 0.146652 15 O -0.627757 16 O -0.632584 17 S 1.200623 18 H 0.142073 19 H 0.180670 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054304 2 C -0.048519 3 C 0.198094 4 C -0.120783 5 C 0.047195 6 C -0.047473 10 C -0.188072 11 C 0.164972 15 O -0.627757 16 O -0.632584 17 S 1.200623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9575 Y= 1.2431 Z= 1.4775 Tot= 2.1552 N-N= 3.444011769553D+02 E-N=-6.176388733531D+02 KE=-3.444671678306D+01 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 -0.001418433 -0.002626104 0.000637709 2 6 0.004145996 -0.000523154 0.000026030 3 6 -0.004935439 -0.004087178 0.004423779 4 6 -0.003430074 0.007849669 0.002201962 5 6 0.002478493 0.000054103 -0.001253978 6 6 -0.000669845 0.002846348 0.000503369 7 1 0.000618027 0.000291705 -0.000638511 8 1 -0.000369319 0.000215067 -0.000041296 9 1 -0.000864998 -0.000172207 -0.000796826 10 6 0.010909548 0.005115713 0.029730975 11 6 0.008757669 -0.001766973 0.002782882 12 1 -0.000120174 -0.000391250 0.000013053 13 1 -0.000177067 -0.000063201 -0.000051538 14 1 0.000078685 -0.000563297 0.000123013 15 8 -0.017478220 -0.003978494 -0.029174857 16 8 -0.013845307 -0.003633920 -0.004871799 17 16 0.015404847 0.002254838 -0.000311058 18 1 0.000167899 -0.000114598 -0.001391579 19 1 0.000747712 -0.000707066 -0.001911330 ------------------------------------------------------------------- Cartesian Forces: Max 0.029730975 RMS 0.007196693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037891110 RMS 0.011503991 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01061 0.01393 0.01648 0.01730 0.01846 Eigenvalues --- 0.01999 0.02026 0.02087 0.02191 0.02391 Eigenvalues --- 0.02461 0.02863 0.02892 0.04551 0.05601 Eigenvalues --- 0.07081 0.12322 0.15769 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20157 Eigenvalues --- 0.21998 0.22400 0.23918 0.24352 0.24730 Eigenvalues --- 0.25000 0.33827 0.34739 0.34794 0.34899 Eigenvalues --- 0.35083 0.35210 0.35389 0.35474 0.35542 Eigenvalues --- 0.35683 0.36982 0.38074 0.50471 0.50677 Eigenvalues --- 0.51675 0.53319 0.94166 1.065451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.52635149D-02 EMin= 1.06117405D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.955 Iteration 1 RMS(Cart)= 0.18351002 RMS(Int)= 0.03993679 Iteration 2 RMS(Cart)= 0.11658512 RMS(Int)= 0.01436883 Iteration 3 RMS(Cart)= 0.01685773 RMS(Int)= 0.00958368 Iteration 4 RMS(Cart)= 0.00128667 RMS(Int)= 0.00958039 Iteration 5 RMS(Cart)= 0.00016163 RMS(Int)= 0.00958037 Iteration 6 RMS(Cart)= 0.00002029 RMS(Int)= 0.00958037 Iteration 7 RMS(Cart)= 0.00000256 RMS(Int)= 0.00958037 Iteration 8 RMS(Cart)= 0.00000032 RMS(Int)= 0.00958037 Iteration 1 RMS(Cart)= 0.00391698 RMS(Int)= 0.00082184 Iteration 2 RMS(Cart)= 0.00045284 RMS(Int)= 0.00086306 Iteration 3 RMS(Cart)= 0.00007308 RMS(Int)= 0.00087488 Iteration 4 RMS(Cart)= 0.00001200 RMS(Int)= 0.00087678 Iteration 5 RMS(Cart)= 0.00000194 RMS(Int)= 0.00087708 Iteration 6 RMS(Cart)= 0.00000031 RMS(Int)= 0.00087713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00146 0.00000 0.00287 0.00279 2.56195 R2 2.73634 0.00652 0.00000 0.01527 0.01579 2.75213 R3 2.06011 -0.00038 0.00000 -0.00087 -0.00087 2.05924 R4 2.76110 0.00069 0.00000 0.00089 0.00035 2.76146 R5 2.05839 0.00027 0.00000 0.00062 0.00062 2.05901 R6 2.75787 -0.01082 0.00000 -0.02708 -0.03318 2.72469 R7 2.59238 0.00040 0.00000 0.00136 -0.00083 2.59155 R8 2.75658 -0.00140 0.00000 -0.00384 -0.00381 2.75277 R9 2.58991 -0.02051 0.00000 -0.03629 -0.03902 2.55089 R10 2.55901 0.00005 0.00000 0.00058 0.00120 2.56021 R11 2.06101 -0.00041 0.00000 -0.00094 -0.00094 2.06007 R12 2.05540 -0.00015 0.00000 -0.00034 -0.00034 2.05506 R13 2.05048 -0.00060 0.00000 -0.00136 -0.00136 2.04912 R14 4.43942 0.02494 0.00000 0.00000 0.00000 4.43942 R15 2.04580 0.00047 0.00000 0.00107 0.00107 2.04688 R16 2.04805 -0.00056 0.00000 -0.00128 -0.00128 2.04676 R17 3.92623 0.01199 0.00000 0.00000 0.00000 3.92623 R18 2.04830 -0.00671 0.00000 -0.01260 -0.00965 2.03865 R19 2.69827 0.00569 0.00000 0.00480 0.00481 2.70308 R20 2.74751 0.00623 0.00000 0.00621 0.00408 2.75159 R21 4.17115 0.00669 0.00000 0.04278 0.03372 4.20487 A1 2.10878 0.00172 0.00000 0.00818 0.00748 2.11626 A2 2.12110 -0.00090 0.00000 -0.00426 -0.00392 2.11718 A3 2.05331 -0.00082 0.00000 -0.00391 -0.00357 2.04974 A4 2.12249 -0.00406 0.00000 -0.01436 -0.01590 2.10659 A5 2.11846 0.00237 0.00000 0.00865 0.00953 2.12799 A6 2.04207 0.00168 0.00000 0.00570 0.00641 2.04848 A7 2.05097 -0.00038 0.00000 -0.00160 0.00117 2.05214 A8 2.10302 0.01913 0.00000 0.06304 0.06599 2.16901 A9 2.12253 -0.01851 0.00000 -0.06017 -0.06683 2.05570 A10 2.06224 0.00984 0.00000 0.03091 0.03061 2.09285 A11 2.11016 -0.03789 0.00000 -0.12521 -0.13493 1.97523 A12 2.10299 0.02826 0.00000 0.09574 0.10502 2.20801 A13 2.12387 -0.00745 0.00000 -0.02622 -0.02675 2.09712 A14 2.04201 0.00369 0.00000 0.01300 0.01325 2.05526 A15 2.11725 0.00377 0.00000 0.01332 0.01355 2.13080 A16 2.09759 0.00035 0.00000 0.00342 0.00348 2.10107 A17 2.05842 -0.00020 0.00000 -0.00183 -0.00187 2.05655 A18 2.12717 -0.00015 0.00000 -0.00160 -0.00163 2.12554 A19 2.14665 0.00024 0.00000 0.00165 0.00164 2.14829 A20 2.12639 -0.00166 0.00000 -0.00640 -0.00640 2.11999 A21 1.94799 0.00164 0.00000 0.00764 0.00763 1.95561 A22 2.13123 0.01619 0.00000 0.08610 0.08372 2.21495 A23 1.67307 0.00770 0.00000 -0.00133 -0.03446 1.63861 A24 2.16438 -0.01922 0.00000 -0.09705 -0.08884 2.07554 A25 1.72904 -0.01019 0.00000 -0.02782 0.00779 1.73683 A26 1.97823 0.00290 0.00000 0.00913 0.00430 1.98252 A27 2.12824 0.02542 0.00000 0.03846 0.00147 2.12971 A28 1.87634 0.02895 0.00000 0.14587 0.11976 1.99610 A29 2.24700 0.02578 0.00000 0.07809 0.07809 2.32508 D1 -0.02012 0.00021 0.00000 0.00332 0.00095 -0.01917 D2 -3.14133 0.00070 0.00000 0.00383 -0.00177 3.14008 D3 3.12234 -0.00028 0.00000 -0.00038 0.00062 3.12296 D4 0.00113 0.00022 0.00000 0.00013 -0.00211 -0.00098 D5 0.00485 -0.00106 0.00000 -0.00840 -0.00577 -0.00093 D6 -3.13481 -0.00029 0.00000 -0.00344 -0.00089 -3.13570 D7 -3.13759 -0.00060 0.00000 -0.00484 -0.00545 3.14015 D8 0.00594 0.00017 0.00000 0.00012 -0.00057 0.00537 D9 0.01004 0.00155 0.00000 0.01149 0.00879 0.01882 D10 3.02984 0.00234 0.00000 0.01864 0.00694 3.03678 D11 3.13210 0.00108 0.00000 0.01106 0.01144 -3.13964 D12 -0.13128 0.00187 0.00000 0.01820 0.00960 -0.12168 D13 0.01408 -0.00232 0.00000 -0.02065 -0.01358 0.00050 D14 3.02253 0.00182 0.00000 -0.00074 0.00003 3.02256 D15 -3.00428 -0.00592 0.00000 -0.03707 -0.02137 -3.02566 D16 0.00416 -0.00179 0.00000 -0.01716 -0.00776 -0.00360 D17 2.77233 -0.00107 0.00000 -0.00576 -0.00122 2.77111 D18 0.03357 -0.00212 0.00000 -0.01637 -0.01184 0.02173 D19 -0.49612 0.00117 0.00000 0.00631 0.00177 -0.49434 D20 3.04830 0.00013 0.00000 -0.00431 -0.00884 3.03946 D21 -0.02953 0.00164 0.00000 0.01676 0.00949 -0.02005 D22 3.12322 0.00036 0.00000 0.00710 0.00299 3.12621 D23 -3.03855 0.00277 0.00000 0.01445 0.01373 -3.02482 D24 0.11420 0.00148 0.00000 0.00479 0.00723 0.12143 D25 -2.90384 -0.00728 0.00000 -0.05831 -0.03984 -2.94368 D26 -1.07889 -0.01007 0.00000 -0.06972 -0.03286 -1.11175 D27 0.39420 -0.00651 0.00000 -0.04428 -0.03301 0.36119 D28 0.10150 -0.00461 0.00000 -0.04339 -0.03255 0.06896 D29 1.92646 -0.00740 0.00000 -0.05480 -0.02557 1.90089 D30 -2.88364 -0.00383 0.00000 -0.02936 -0.02572 -2.90936 D31 0.02042 -0.00003 0.00000 -0.00239 0.00007 0.02049 D32 -3.12319 -0.00083 0.00000 -0.00755 -0.00501 -3.12820 D33 -3.13281 0.00131 0.00000 0.00767 0.00684 -3.12597 D34 0.00677 0.00050 0.00000 0.00252 0.00176 0.00853 D35 0.98824 -0.03253 0.00000 -0.36769 -0.35939 0.62885 D36 -3.13280 -0.01606 0.00000 -0.28503 -0.27985 2.87053 D37 -1.31685 -0.03158 0.00000 -0.25437 -0.26215 -1.57900 D38 -1.80547 -0.03657 0.00000 -0.33305 -0.32529 -2.13076 Item Value Threshold Converged? Maximum Force 0.038799 0.000450 NO RMS Force 0.011230 0.000300 NO Maximum Displacement 1.456116 0.001800 NO RMS Displacement 0.277328 0.001200 NO Predicted change in Energy=-4.586000D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.605173 -1.165549 -0.478512 2 6 0 1.481467 -1.545609 0.177870 3 6 0 0.567840 -0.548730 0.731872 4 6 0 0.895663 0.841105 0.532375 5 6 0 2.101081 1.205246 -0.199986 6 6 0 2.926811 0.241354 -0.673883 7 1 0 -1.151382 -0.177790 1.991578 8 1 0 3.302043 -1.900527 -0.880542 9 1 0 1.229472 -2.594821 0.329010 10 6 0 -0.643245 -0.844183 1.303444 11 6 0 -0.075494 1.681023 0.948973 12 1 0 2.307326 2.266117 -0.342913 13 1 0 3.839597 0.483355 -1.213232 14 1 0 -0.142987 2.744487 0.755070 15 8 0 -0.904024 -1.167161 -1.867678 16 8 0 -1.462146 0.990811 -0.435776 17 16 0 -1.530007 -0.409750 -0.828189 18 1 0 -0.802078 1.325344 1.662690 19 1 0 -0.990736 -1.865942 1.395600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355728 0.000000 3 C 2.448718 1.461300 0.000000 4 C 2.823292 2.482991 1.441842 0.000000 5 C 2.439745 2.844978 2.509107 1.456703 0.000000 6 C 1.456364 2.451069 2.857468 2.437277 1.354805 7 H 4.603120 3.477407 2.163372 2.712528 4.158636 8 H 1.089701 2.135580 3.450087 3.911975 3.398720 9 H 2.141836 1.089583 2.187817 3.458088 3.934469 10 C 3.718986 2.504659 1.371391 2.408938 3.740560 11 C 4.162531 3.664681 2.330840 1.349875 2.506781 12 H 3.447236 3.934782 3.479129 2.188511 1.090143 13 H 2.186893 3.407732 3.943732 3.441202 2.137810 14 H 4.935837 4.623519 3.369138 2.179736 2.883962 15 O 3.774155 3.165132 3.050656 3.610022 4.176142 16 O 4.603780 3.933807 2.802576 2.553231 3.577452 17 S 4.218200 3.372136 2.618028 3.049532 4.023387 18 H 4.732722 3.957479 2.501050 2.096288 3.451423 19 H 4.115022 2.774395 2.145867 3.410538 4.640844 6 7 8 9 10 6 C 0.000000 7 H 4.889991 0.000000 8 H 2.184299 5.572242 0.000000 9 H 3.454076 3.778179 2.498121 0.000000 10 C 4.222974 1.084348 4.631517 2.742504 0.000000 11 C 3.704071 2.387414 5.251894 4.513329 2.612405 12 H 2.143122 4.835823 4.317341 5.024139 4.592421 13 H 1.087493 5.968064 2.466281 4.320466 5.309603 14 H 4.210848 3.329491 6.009960 5.529320 3.664631 15 O 4.252570 3.991729 4.382152 3.378677 3.198177 16 O 4.458847 2.711872 5.590630 4.548237 2.657572 17 S 4.506769 2.854514 5.057060 3.705181 2.349242 18 H 4.532022 1.577843 5.806728 4.612331 2.204798 19 H 4.906183 1.797458 4.859009 2.568697 1.083160 11 12 13 14 15 11 C 0.000000 12 H 2.772929 0.000000 13 H 4.630062 2.506701 0.000000 14 H 1.083101 2.727350 4.984767 0.000000 15 O 4.090494 4.942173 5.065021 4.770637 0.000000 16 O 2.077674 3.980445 5.382418 2.496733 2.649280 17 S 3.105680 4.703284 5.456971 3.792063 1.430407 18 H 1.078807 3.817839 5.524945 1.808906 4.322786 19 H 3.690273 5.565389 5.971375 4.731280 3.338383 16 17 18 19 16 O 0.000000 17 S 1.456078 0.000000 18 H 2.225121 3.121684 0.000000 19 H 3.425960 2.712296 3.207996 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305910 -1.182935 0.064607 2 6 0 1.219489 -1.199369 0.875420 3 6 0 0.350512 -0.029378 0.982182 4 6 0 0.679835 1.122203 0.179488 5 6 0 1.843138 1.088349 -0.696619 6 6 0 2.629476 -0.013989 -0.741536 7 1 0 -1.286892 0.913388 2.035881 8 1 0 2.970200 -2.043561 -0.009480 9 1 0 0.966402 -2.068327 1.482091 10 6 0 -0.827325 -0.003613 1.684144 11 6 0 -0.256321 2.093168 0.234274 12 1 0 2.051165 1.972975 -1.298761 13 1 0 3.510938 -0.063336 -1.376540 14 1 0 -0.324541 2.967501 -0.401333 15 8 0 -1.279567 -1.666783 -1.009864 16 8 0 -1.729780 0.917570 -0.639578 17 16 0 -1.834944 -0.510690 -0.376564 18 1 0 -0.942688 2.109733 1.066410 19 1 0 -1.178969 -0.870237 2.230536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5751388 0.9264432 0.7851390 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6217266816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\TS_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989919 0.140422 0.015376 -0.010321 Ang= 16.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.140633911565E-01 A.U. after 18 cycles NFock= 17 Conv=0.77D-08 -V/T= 1.0004 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 -0.000394725 0.003322171 0.000324478 2 6 -0.000459916 0.000450647 0.002177269 3 6 0.011081976 -0.019362268 0.003204853 4 6 0.021440093 0.004515712 -0.006200351 5 6 -0.001842368 -0.001280953 0.000698927 6 6 -0.001295530 -0.003078553 0.000720393 7 1 -0.005982636 0.000410521 -0.005473228 8 1 0.000033133 0.000155218 -0.000327967 9 1 0.000233213 0.000697749 -0.000638928 10 6 0.005209451 -0.036991680 -0.000251348 11 6 -0.005118180 0.035438331 0.000995999 12 1 -0.000663786 -0.000799969 0.000604055 13 1 -0.000091399 -0.000474457 -0.000028030 14 1 0.002871610 -0.001723898 -0.002341532 15 8 -0.001969134 0.004777383 0.005971558 16 8 -0.004814707 0.001104367 -0.011280911 17 16 -0.008199386 0.005317034 0.002737083 18 1 -0.010848232 0.008318381 0.006183651 19 1 0.000810525 -0.000795736 0.002924027 ------------------------------------------------------------------- Cartesian Forces: Max 0.036991680 RMS 0.008762102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082894043 RMS 0.017856012 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.17D-03 DEPred=-4.59D-02 R= 4.74D-02 Trust test= 4.74D-02 RLast= 6.87D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01361 0.01614 0.01667 0.01744 0.01838 Eigenvalues --- 0.02000 0.02027 0.02087 0.02189 0.02393 Eigenvalues --- 0.02458 0.02869 0.02873 0.04932 0.05650 Eigenvalues --- 0.09976 0.13785 0.15964 0.15986 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.20553 Eigenvalues --- 0.21998 0.22524 0.24194 0.24385 0.24747 Eigenvalues --- 0.32546 0.33982 0.34739 0.34794 0.34899 Eigenvalues --- 0.35083 0.35388 0.35489 0.35540 0.35682 Eigenvalues --- 0.36661 0.38029 0.46322 0.50608 0.51691 Eigenvalues --- 0.53287 0.68986 0.94791 1.066981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.08528487D-02 EMin= 1.36116081D-02 Quartic linear search produced a step of -0.48644. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.831 Iteration 1 RMS(Cart)= 0.18712058 RMS(Int)= 0.01685621 Iteration 2 RMS(Cart)= 0.05317273 RMS(Int)= 0.00146455 Iteration 3 RMS(Cart)= 0.00212183 RMS(Int)= 0.00088586 Iteration 4 RMS(Cart)= 0.00000401 RMS(Int)= 0.00088586 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00088586 Iteration 1 RMS(Cart)= 0.00019232 RMS(Int)= 0.00002202 Iteration 2 RMS(Cart)= 0.00001156 RMS(Int)= 0.00002265 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00002278 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00002280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56195 -0.00715 -0.00136 -0.00402 -0.00533 2.55662 R2 2.75213 -0.01191 -0.00768 -0.00441 -0.01201 2.74011 R3 2.05924 0.00004 0.00042 -0.00047 -0.00005 2.05919 R4 2.76146 -0.00012 -0.00017 0.00127 0.00106 2.76251 R5 2.05901 -0.00081 -0.00030 -0.00051 -0.00081 2.05821 R6 2.72469 0.05680 0.01614 0.04342 0.05916 2.78384 R7 2.59155 0.00560 0.00040 0.00437 0.00489 2.59644 R8 2.75277 0.00181 0.00185 0.00046 0.00229 2.75506 R9 2.55089 0.05244 0.01898 0.01888 0.03751 2.58840 R10 2.56021 -0.00292 -0.00058 -0.00235 -0.00289 2.55732 R11 2.06007 -0.00098 0.00046 -0.00160 -0.00115 2.05892 R12 2.05506 -0.00017 0.00016 -0.00038 -0.00021 2.05485 R13 2.04912 -0.00042 0.00066 -0.00124 -0.00058 2.04854 R14 4.43942 0.01485 0.00000 0.00000 0.00000 4.43942 R15 2.04688 0.00074 -0.00052 0.00140 0.00088 2.04775 R16 2.04676 -0.00145 0.00062 -0.00227 -0.00165 2.04511 R17 3.92623 0.01092 0.00000 0.00000 0.00000 3.92623 R18 2.03865 0.01362 0.00470 0.00513 0.00920 2.04785 R19 2.70308 -0.00773 -0.00234 -0.00011 -0.00245 2.70063 R20 2.75159 -0.01283 -0.00199 -0.00213 -0.00405 2.74754 R21 4.20487 -0.01616 -0.01640 -0.04421 -0.06139 4.14348 A1 2.11626 -0.00025 -0.00364 -0.00002 -0.00374 2.11253 A2 2.11718 0.00038 0.00190 0.00045 0.00235 2.11953 A3 2.04974 -0.00013 0.00173 -0.00044 0.00130 2.05104 A4 2.10659 0.00944 0.00773 0.00664 0.01405 2.12064 A5 2.12799 -0.00498 -0.00464 -0.00274 -0.00741 2.12058 A6 2.04848 -0.00441 -0.00312 -0.00343 -0.00658 2.04190 A7 2.05214 -0.00348 -0.00057 -0.00406 -0.00481 2.04733 A8 2.16901 -0.04503 -0.03210 -0.03223 -0.06379 2.10522 A9 2.05570 0.04790 0.03251 0.03255 0.06410 2.11980 A10 2.09285 -0.02493 -0.01489 -0.01517 -0.03007 2.06278 A11 1.97523 0.08289 0.06564 0.04958 0.11434 2.08957 A12 2.20801 -0.05786 -0.05108 -0.03040 -0.08107 2.12694 A13 2.09712 0.01610 0.01301 0.01011 0.02293 2.12005 A14 2.05526 -0.00873 -0.00644 -0.00668 -0.01315 2.04211 A15 2.13080 -0.00738 -0.00659 -0.00352 -0.01009 2.12071 A16 2.10107 0.00315 -0.00169 0.00259 0.00083 2.10190 A17 2.05655 -0.00202 0.00091 -0.00234 -0.00142 2.05513 A18 2.12554 -0.00111 0.00079 -0.00019 0.00060 2.12614 A19 2.14829 0.00544 -0.00080 0.01558 0.01458 2.16287 A20 2.11999 -0.00155 0.00312 -0.00475 -0.00184 2.11815 A21 1.95561 -0.00239 -0.00371 0.00247 -0.00146 1.95416 A22 2.21495 -0.02286 -0.04072 -0.00278 -0.04388 2.17106 A23 1.63861 0.03375 0.01676 0.07219 0.08669 1.72530 A24 2.07554 0.02611 0.04321 0.00035 0.04337 2.11891 A25 1.73683 -0.00504 -0.00379 -0.00528 -0.00643 1.73041 A26 1.98252 -0.00506 -0.00209 -0.00525 -0.00806 1.97446 A27 2.12971 -0.01362 -0.00071 0.01213 0.01096 2.14066 A28 1.99610 -0.01441 -0.05826 0.05419 -0.00704 1.98905 A29 2.32508 -0.00304 -0.03798 0.04271 0.00472 2.32981 D1 -0.01917 0.00051 -0.00046 0.00324 0.00277 -0.01640 D2 3.14008 -0.00316 0.00086 -0.02910 -0.02798 3.11210 D3 3.12296 0.00198 -0.00030 0.01682 0.01656 3.13952 D4 -0.00098 -0.00169 0.00103 -0.01552 -0.01418 -0.01516 D5 -0.00093 0.00236 0.00281 0.01398 0.01683 0.01590 D6 -3.13570 0.00027 0.00043 0.00428 0.00512 -3.13059 D7 3.14015 0.00095 0.00265 0.00091 0.00356 -3.13948 D8 0.00537 -0.00114 0.00028 -0.00880 -0.00816 -0.00278 D9 0.01882 -0.00441 -0.00427 -0.02991 -0.03432 -0.01550 D10 3.03678 -0.00680 -0.00338 -0.06384 -0.06604 2.97075 D11 -3.13964 -0.00092 -0.00557 0.00100 -0.00492 3.13862 D12 -0.12168 -0.00331 -0.00467 -0.03292 -0.03663 -0.15832 D13 0.00050 0.00539 0.00661 0.04002 0.04639 0.04689 D14 3.02256 0.00246 -0.00002 0.07163 0.07293 3.09549 D15 -3.02566 0.01410 0.01040 0.07622 0.08768 -2.93798 D16 -0.00360 0.01118 0.00378 0.10783 0.11422 0.11062 D17 2.77111 0.00941 0.00059 0.07331 0.07402 2.84513 D18 0.02173 0.00517 0.00576 0.03057 0.03638 0.05811 D19 -0.49434 0.00364 -0.00086 0.03692 0.03601 -0.45833 D20 3.03946 -0.00059 0.00430 -0.00582 -0.00163 3.03783 D21 -0.02005 -0.00268 -0.00461 -0.02423 -0.02920 -0.04924 D22 3.12621 0.00049 -0.00145 -0.00477 -0.00682 3.11939 D23 -3.02482 -0.01011 -0.00668 -0.06648 -0.07092 -3.09574 D24 0.12143 -0.00694 -0.00352 -0.04702 -0.04854 0.07289 D25 -2.94368 -0.00049 0.01938 -0.02882 -0.00832 -2.95200 D26 -1.11175 0.01371 0.01599 0.02110 0.03685 -1.07489 D27 0.36119 0.01395 0.01606 0.03281 0.04973 0.41092 D28 0.06896 0.00005 0.01583 0.00709 0.02412 0.09308 D29 1.90089 0.01425 0.01244 0.05701 0.06929 1.97018 D30 -2.90936 0.01449 0.01251 0.06872 0.08217 -2.82719 D31 0.02049 -0.00100 -0.00003 -0.00306 -0.00248 0.01801 D32 -3.12820 0.00117 0.00244 0.00703 0.00971 -3.11848 D33 -3.12597 -0.00431 -0.00333 -0.02339 -0.02586 3.13135 D34 0.00853 -0.00213 -0.00086 -0.01330 -0.01367 -0.00514 D35 0.62885 0.02501 0.17482 -0.11056 0.06359 0.69244 D36 2.87053 0.00923 0.13613 -0.09526 0.04135 2.91188 D37 -1.57900 0.00168 0.12752 -0.20730 -0.07698 -1.65598 D38 -2.13076 0.00059 0.15823 -0.23685 -0.08141 -2.21217 Item Value Threshold Converged? Maximum Force 0.082620 0.000450 NO RMS Force 0.017944 0.000300 NO Maximum Displacement 1.196370 0.001800 NO RMS Displacement 0.232638 0.001200 NO Predicted change in Energy=-2.501424D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.749785 -1.158222 -0.375549 2 6 0 1.615478 -1.565495 0.239133 3 6 0 0.613594 -0.608612 0.705649 4 6 0 0.897147 0.821965 0.497785 5 6 0 2.119985 1.186284 -0.207522 6 6 0 3.007023 0.248679 -0.614243 7 1 0 -1.291638 -0.435797 1.737957 8 1 0 3.496799 -1.872297 -0.721177 9 1 0 1.401991 -2.621651 0.397938 10 6 0 -0.615172 -1.039705 1.143956 11 6 0 -0.031482 1.758928 0.866416 12 1 0 2.299976 2.248596 -0.369332 13 1 0 3.930874 0.515450 -1.121913 14 1 0 0.018579 2.806798 0.600563 15 8 0 -1.537116 -1.134087 -1.677133 16 8 0 -1.586955 1.175627 -0.381380 17 16 0 -1.902764 -0.219530 -0.641642 18 1 0 -0.778212 1.546831 1.622562 19 1 0 -0.853519 -2.094986 1.205703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352907 0.000000 3 C 2.456496 1.461860 0.000000 4 C 2.848881 2.506565 1.473147 0.000000 5 C 2.433431 2.833075 2.514905 1.457916 0.000000 6 C 1.450006 2.440466 2.864536 2.452925 1.353277 7 H 4.617565 3.460349 2.173806 2.812609 4.249142 8 H 1.089676 2.134407 3.456242 3.937399 3.393284 9 H 2.134585 1.089156 2.183708 3.481857 3.922048 10 C 3.694032 2.463932 1.373979 2.484041 3.776586 11 C 4.217545 3.762678 2.459108 1.369722 2.471857 12 H 3.436390 3.922506 3.487565 2.180618 1.089535 13 H 2.180185 3.397621 3.950676 3.452661 2.136690 14 H 4.912603 4.668797 3.468445 2.173018 2.773982 15 O 4.480203 3.714437 3.252587 3.805529 4.573649 16 O 4.924855 4.260794 3.034395 2.658716 3.711031 17 S 4.753752 3.868516 2.880734 3.197266 4.283373 18 H 4.874066 4.162956 2.724663 2.144150 3.446556 19 H 4.044958 2.703806 2.147506 3.474851 4.648190 6 7 8 9 10 6 C 0.000000 7 H 4.947710 0.000000 8 H 2.179417 5.571356 0.000000 9 H 3.440847 3.718770 2.490415 0.000000 10 C 4.227469 1.084043 4.591322 2.669840 0.000000 11 C 3.702123 2.676638 5.306130 4.632903 2.872293 12 H 2.135314 4.954424 4.305572 5.011425 4.647693 13 H 1.087380 6.029789 2.459745 4.306575 5.312174 14 H 4.117102 3.677602 5.978206 5.605617 3.936051 15 O 4.867338 3.494383 5.176785 3.893214 2.969416 16 O 4.692344 2.678710 5.937160 4.894942 2.859843 17 S 4.932137 2.466321 5.647411 4.215723 2.349242 18 H 4.584375 2.051277 5.954769 4.860991 2.635491 19 H 4.869164 1.796706 4.763163 2.452996 1.083624 11 12 13 14 15 11 C 0.000000 12 H 2.683755 0.000000 13 H 4.604340 2.495997 0.000000 14 H 1.082227 2.541074 4.850078 0.000000 15 O 4.135953 5.279788 5.738305 4.810266 0.000000 16 O 2.077674 4.032324 5.606305 2.490516 2.648819 17 S 3.112913 4.881477 5.899337 3.793849 1.429110 18 H 1.083673 3.733009 5.547195 1.807449 4.318709 19 H 3.955189 5.593923 5.926431 5.015401 3.114703 16 17 18 19 16 O 0.000000 17 S 1.453937 0.000000 18 H 2.192633 3.084034 0.000000 19 H 3.708594 2.833891 3.666371 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.571490 -1.126286 -0.230609 2 6 0 1.497273 -1.393111 0.547349 3 6 0 0.517570 -0.359569 0.877511 4 6 0 0.756737 0.993006 0.345061 5 6 0 1.912831 1.198481 -0.519083 6 6 0 2.782436 0.196490 -0.785844 7 1 0 -1.302914 0.028990 2.000139 8 1 0 3.302151 -1.897028 -0.474499 9 1 0 1.316992 -2.390533 0.945981 10 6 0 -0.664301 -0.687788 1.496600 11 6 0 -0.157324 1.986106 0.578269 12 1 0 2.059372 2.201222 -0.919238 13 1 0 3.658014 0.348881 -1.412369 14 1 0 -0.148242 2.952146 0.090520 15 8 0 -1.804659 -1.389092 -1.153908 16 8 0 -1.795379 1.145495 -0.384475 17 16 0 -2.104409 -0.273404 -0.312631 18 1 0 -0.837737 1.940889 1.420493 19 1 0 -0.877057 -1.705305 1.802601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6688779 0.7973493 0.6787113 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5514616210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\TS_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992447 -0.117816 -0.032295 0.011166 Ang= -14.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.386381323904E-02 A.U. after 17 cycles NFock= 16 Conv=0.99D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000498219 0.001124253 -0.001428835 2 6 -0.001998140 0.001263302 0.000912532 3 6 -0.001432637 0.006487438 -0.004993124 4 6 -0.001937128 -0.006766714 0.002361470 5 6 -0.001984880 -0.000393376 0.001258765 6 6 0.000798553 -0.001093324 0.000869599 7 1 0.002539910 -0.000067334 0.002566323 8 1 0.000342379 -0.000144035 0.000030108 9 1 0.000229385 -0.000126820 0.000478020 10 6 -0.000161238 0.000372773 0.001049213 11 6 0.002968178 -0.000971877 0.003110793 12 1 -0.000360913 0.000270463 -0.000604959 13 1 0.000112275 0.000021630 -0.000331267 14 1 0.001048403 -0.001426787 -0.002391320 15 8 -0.002387971 0.005980307 0.001810523 16 8 -0.000441418 -0.002944748 -0.002766476 17 16 0.005185952 -0.002985921 -0.001097652 18 1 -0.003689210 0.000904183 -0.000508048 19 1 0.000670279 0.000496586 -0.000325665 ------------------------------------------------------------------- Cartesian Forces: Max 0.006766714 RMS 0.002293846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008048938 RMS 0.002146723 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.79D-02 DEPred=-2.50D-02 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 2.5227D-01 1.1191D+00 Trust test= 7.17D-01 RLast= 3.73D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01410 0.01638 0.01660 0.01799 0.01857 Eigenvalues --- 0.01999 0.02028 0.02088 0.02199 0.02393 Eigenvalues --- 0.02495 0.02806 0.02893 0.05012 0.05725 Eigenvalues --- 0.09311 0.13538 0.15872 0.15990 0.15994 Eigenvalues --- 0.15998 0.15999 0.16000 0.16036 0.20439 Eigenvalues --- 0.21998 0.22515 0.24133 0.24367 0.24685 Eigenvalues --- 0.31996 0.33972 0.34739 0.34794 0.34899 Eigenvalues --- 0.35083 0.35388 0.35465 0.35539 0.35682 Eigenvalues --- 0.36661 0.37981 0.46206 0.50571 0.51694 Eigenvalues --- 0.53287 0.68366 0.94360 1.064771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.11690713D-03 EMin= 1.40990377D-02 Quartic linear search produced a step of -0.10875. Iteration 1 RMS(Cart)= 0.11444220 RMS(Int)= 0.00483219 Iteration 2 RMS(Cart)= 0.00595869 RMS(Int)= 0.00075975 Iteration 3 RMS(Cart)= 0.00001454 RMS(Int)= 0.00075969 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00075969 Iteration 1 RMS(Cart)= 0.00016663 RMS(Int)= 0.00002149 Iteration 2 RMS(Cart)= 0.00001495 RMS(Int)= 0.00002250 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00002281 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00002286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55662 0.00109 0.00058 -0.00021 0.00024 2.55686 R2 2.74011 -0.00145 0.00131 -0.00898 -0.00785 2.73227 R3 2.05919 0.00032 0.00001 0.00095 0.00095 2.06014 R4 2.76251 -0.00117 -0.00011 -0.00329 -0.00336 2.75915 R5 2.05821 0.00015 0.00009 -0.00002 0.00007 2.05827 R6 2.78384 -0.00805 -0.00643 0.00309 -0.00298 2.78086 R7 2.59644 -0.00195 -0.00053 -0.00111 -0.00163 2.59481 R8 2.75506 -0.00155 -0.00025 -0.00271 -0.00285 2.75221 R9 2.58840 -0.00323 -0.00408 0.01228 0.00840 2.59680 R10 2.55732 0.00027 0.00031 -0.00018 0.00009 2.55742 R11 2.05892 0.00029 0.00012 0.00052 0.00065 2.05957 R12 2.05485 0.00026 0.00002 0.00063 0.00065 2.05550 R13 2.04854 -0.00022 0.00006 -0.00048 -0.00042 2.04813 R14 4.43942 -0.00018 0.00000 0.00000 0.00000 4.43942 R15 2.04775 -0.00065 -0.00010 -0.00149 -0.00159 2.04617 R16 2.04511 -0.00075 0.00018 -0.00217 -0.00199 2.04313 R17 3.92623 -0.00201 0.00000 0.00000 0.00000 3.92623 R18 2.04785 0.00071 -0.00100 0.01109 0.01065 2.05849 R19 2.70063 -0.00575 0.00027 -0.00649 -0.00623 2.69440 R20 2.74754 -0.00362 0.00044 -0.00559 -0.00522 2.74233 R21 4.14348 0.00217 0.00668 -0.04408 -0.03672 4.10675 A1 2.11253 -0.00085 0.00041 -0.00455 -0.00421 2.10831 A2 2.11953 0.00050 -0.00026 0.00296 0.00269 2.12223 A3 2.05104 0.00036 -0.00014 0.00175 0.00160 2.05265 A4 2.12064 0.00038 -0.00153 0.00716 0.00574 2.12638 A5 2.12058 -0.00020 0.00081 -0.00397 -0.00332 2.11726 A6 2.04190 -0.00018 0.00072 -0.00296 -0.00241 2.03949 A7 2.04733 -0.00004 0.00052 0.00007 0.00061 2.04794 A8 2.10522 0.00053 0.00694 -0.02376 -0.01765 2.08757 A9 2.11980 -0.00019 -0.00697 0.02959 0.02252 2.14232 A10 2.06278 0.00170 0.00327 -0.01077 -0.00790 2.05489 A11 2.08957 -0.00068 -0.01243 0.04743 0.03420 2.12377 A12 2.12694 -0.00110 0.00882 -0.04247 -0.03479 2.09214 A13 2.12005 0.00008 -0.00249 0.01186 0.00960 2.12964 A14 2.04211 -0.00014 0.00143 -0.00677 -0.00557 2.03654 A15 2.12071 0.00008 0.00110 -0.00457 -0.00371 2.11700 A16 2.10190 -0.00123 -0.00009 -0.00325 -0.00335 2.09855 A17 2.05513 0.00059 0.00015 0.00122 0.00129 2.05642 A18 2.12614 0.00064 -0.00007 0.00212 0.00196 2.12810 A19 2.16287 -0.00207 -0.00159 -0.01340 -0.01592 2.14695 A20 2.11815 -0.00008 0.00020 -0.00639 -0.00713 2.11103 A21 1.95416 0.00123 0.00016 -0.00230 -0.00315 1.95100 A22 2.17106 -0.00057 0.00477 -0.03523 -0.03125 2.13981 A23 1.72530 -0.00463 -0.00943 -0.02339 -0.03118 1.69412 A24 2.11891 0.00241 -0.00472 0.04180 0.03606 2.15497 A25 1.73041 -0.00036 0.00070 0.00076 -0.00046 1.72995 A26 1.97446 -0.00105 0.00088 0.00518 0.00583 1.98029 A27 2.14066 -0.00109 -0.00119 -0.05113 -0.05251 2.08815 A28 1.98905 0.00185 0.00077 0.01579 0.01919 2.00824 A29 2.32981 -0.00591 -0.00051 -0.03377 -0.03428 2.29552 D1 -0.01640 0.00043 -0.00030 0.00276 0.00259 -0.01382 D2 3.11210 0.00136 0.00304 0.02501 0.02787 3.13997 D3 3.13952 -0.00034 -0.00180 -0.01065 -0.01233 3.12720 D4 -0.01516 0.00060 0.00154 0.01160 0.01296 -0.00220 D5 0.01590 -0.00072 -0.00183 -0.01389 -0.01557 0.00033 D6 -3.13059 -0.00017 -0.00056 0.00563 0.00489 -3.12569 D7 -3.13948 0.00002 -0.00039 -0.00098 -0.00123 -3.14071 D8 -0.00278 0.00057 0.00089 0.01854 0.01924 0.01646 D9 -0.01550 0.00039 0.00373 0.01122 0.01487 -0.00063 D10 2.97075 0.00248 0.00718 0.05592 0.06228 3.03302 D11 3.13862 -0.00050 0.00053 -0.01006 -0.00933 3.12929 D12 -0.15832 0.00159 0.00398 0.03465 0.03807 -0.12024 D13 0.04689 -0.00091 -0.00504 -0.01496 -0.01997 0.02692 D14 3.09549 -0.00187 -0.00793 -0.08653 -0.09573 2.99975 D15 -2.93798 -0.00309 -0.00954 -0.05499 -0.06510 -3.00307 D16 0.11062 -0.00404 -0.01242 -0.12656 -0.14087 -0.03025 D17 2.84513 -0.00402 -0.00805 -0.09856 -0.10646 2.73867 D18 0.05811 -0.00101 -0.00396 -0.01910 -0.02325 0.03486 D19 -0.45833 -0.00182 -0.00392 -0.05489 -0.05862 -0.51695 D20 3.03783 0.00119 0.00018 0.02457 0.02460 3.06243 D21 -0.04924 0.00067 0.00317 0.00437 0.00784 -0.04141 D22 3.11939 -0.00029 0.00074 -0.01726 -0.01595 3.10344 D23 -3.09574 0.00162 0.00771 0.07247 0.07832 -3.01741 D24 0.07289 0.00065 0.00528 0.05083 0.05454 0.12743 D25 -2.95200 0.00112 0.00090 0.08388 0.08400 -2.86800 D26 -1.07489 -0.00311 -0.00401 0.05351 0.04988 -1.02501 D27 0.41092 -0.00337 -0.00541 0.01444 0.00818 0.41910 D28 0.09308 0.00029 -0.00262 0.01158 0.00823 0.10130 D29 1.97018 -0.00394 -0.00754 -0.01879 -0.02589 1.94429 D30 -2.82719 -0.00421 -0.00894 -0.05787 -0.06759 -2.89478 D31 0.01801 0.00006 0.00027 0.01011 0.01002 0.02803 D32 -3.11848 -0.00051 -0.00106 -0.01021 -0.01131 -3.12979 D33 3.13135 0.00107 0.00281 0.03270 0.03487 -3.11696 D34 -0.00514 0.00049 0.00149 0.01238 0.01355 0.00840 D35 0.69244 -0.00327 -0.00692 -0.09735 -0.10397 0.58847 D36 2.91188 -0.00548 -0.00450 -0.14199 -0.14638 2.76550 D37 -1.65598 -0.00197 0.00837 0.01860 0.02443 -1.63155 D38 -2.21217 -0.00318 0.00885 -0.00715 0.00424 -2.20794 Item Value Threshold Converged? Maximum Force 0.008074 0.000450 NO RMS Force 0.002159 0.000300 NO Maximum Displacement 0.647196 0.001800 NO RMS Displacement 0.115621 0.001200 NO Predicted change in Energy=-1.904103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.668495 -1.162359 -0.432735 2 6 0 1.537734 -1.563245 0.192860 3 6 0 0.569751 -0.606652 0.721798 4 6 0 0.869954 0.823680 0.549924 5 6 0 2.089099 1.179496 -0.162957 6 6 0 2.954131 0.242973 -0.616980 7 1 0 -1.210054 -0.494914 1.947148 8 1 0 3.395081 -1.879869 -0.814502 9 1 0 1.313511 -2.619610 0.334828 10 6 0 -0.621441 -1.059330 1.233258 11 6 0 -0.048628 1.796625 0.862839 12 1 0 2.276014 2.242755 -0.312544 13 1 0 3.869638 0.510703 -1.139772 14 1 0 0.046075 2.818360 0.522207 15 8 0 -1.194634 -1.098360 -1.718583 16 8 0 -1.547282 1.157302 -0.426359 17 16 0 -1.712633 -0.260535 -0.687722 18 1 0 -0.859543 1.650381 1.575313 19 1 0 -0.840893 -2.118623 1.279751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353033 0.000000 3 C 2.458960 1.460081 0.000000 4 C 2.853896 2.504164 1.471569 0.000000 5 C 2.427502 2.820148 2.506300 1.456406 0.000000 6 C 1.445854 2.434018 2.863470 2.458186 1.353326 7 H 4.599182 3.430626 2.163718 2.831494 4.259179 8 H 1.090180 2.136532 3.458871 3.942982 3.389663 9 H 2.132771 1.089192 2.180579 3.478399 3.909288 10 C 3.689150 2.449162 1.373116 2.497386 3.782696 11 C 4.221002 3.775465 2.485563 1.374165 2.450099 12 H 3.429765 3.909747 3.478551 2.175920 1.089877 13 H 2.177564 3.393368 3.950086 3.457041 2.138170 14 H 4.861598 4.640256 3.470560 2.158308 2.707264 15 O 4.072011 3.366833 3.051277 3.619792 4.288532 16 O 4.811823 4.159582 2.985235 2.628205 3.645976 17 S 4.480244 3.610728 2.704777 3.062197 4.099053 18 H 4.938706 4.240931 2.804562 2.173940 3.455113 19 H 4.020305 2.673508 2.141794 3.480919 4.641535 6 7 8 9 10 6 C 0.000000 7 H 4.945672 0.000000 8 H 2.177134 5.545456 0.000000 9 H 3.433942 3.671824 2.490203 0.000000 10 C 4.231323 1.083822 4.582473 2.643045 0.000000 11 C 3.690564 2.788510 5.309351 4.651596 2.936291 12 H 2.133460 4.975310 4.301198 4.998809 4.657093 13 H 1.087724 6.028567 2.458829 4.301987 5.316584 14 H 4.048105 3.819176 5.922499 5.586862 3.998457 15 O 4.497217 3.715100 4.742742 3.580711 3.007231 16 O 4.597287 2.911542 5.813950 4.798813 2.919755 17 S 4.694381 2.692594 5.359763 3.970943 2.349242 18 H 4.618555 2.205314 6.022931 4.949120 2.741574 19 H 4.855609 1.793915 4.731424 2.405270 1.082784 11 12 13 14 15 11 C 0.000000 12 H 2.642824 0.000000 13 H 4.584414 2.494784 0.000000 14 H 1.081177 2.449645 4.765196 0.000000 15 O 4.044503 5.018506 5.345181 4.679872 0.000000 16 O 2.077674 3.976023 5.501824 2.489514 2.623397 17 S 3.066767 4.724037 5.653397 3.746542 1.425815 18 H 1.089306 3.707644 5.570969 1.814759 4.303210 19 H 4.016299 5.592149 5.912406 5.072907 3.186859 16 17 18 19 16 O 0.000000 17 S 1.451177 0.000000 18 H 2.173201 3.082319 0.000000 19 H 3.760515 2.843126 3.780621 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.463867 -1.102732 -0.208874 2 6 0 1.389999 -1.355318 0.574520 3 6 0 0.428218 -0.313235 0.922193 4 6 0 0.670088 1.035725 0.386172 5 6 0 1.827856 1.224579 -0.476979 6 6 0 2.691208 0.218737 -0.749735 7 1 0 -1.270340 0.068174 2.207145 8 1 0 3.186778 -1.880686 -0.455209 9 1 0 1.209848 -2.347939 0.985115 10 6 0 -0.711705 -0.644943 1.612114 11 6 0 -0.257077 2.041447 0.517388 12 1 0 1.970077 2.221440 -0.893961 13 1 0 3.561426 0.364146 -1.385911 14 1 0 -0.217970 2.949792 -0.067695 15 8 0 -1.475114 -1.415428 -1.192703 16 8 0 -1.815339 1.082538 -0.467013 17 16 0 -1.951447 -0.358471 -0.362705 18 1 0 -1.014512 2.061921 1.299987 19 1 0 -0.893246 -1.663740 1.930732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6107982 0.8663102 0.7342970 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2153228674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\TS_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999721 0.011836 0.014933 -0.013976 Ang= 2.71 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) = -0.329507332879E-02 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001226145 -0.000779908 -0.000003607 2 6 -0.000045248 -0.000195634 0.000687945 3 6 0.006217314 0.008514464 0.002594598 4 6 -0.005705289 -0.004810522 0.000026290 5 6 0.000508715 0.000900466 0.000048482 6 6 0.000658786 0.000730107 -0.001123351 7 1 -0.002086786 0.001438666 -0.004736273 8 1 -0.000143502 -0.000239382 -0.000127249 9 1 -0.000143797 -0.000440257 -0.000514465 10 6 0.001494828 0.002833837 0.001511310 11 6 -0.000744309 -0.007482648 0.002168188 12 1 0.000677124 0.000497753 0.000110328 13 1 0.000150811 0.000263515 0.000114167 14 1 0.000914593 0.000549030 0.000173445 15 8 -0.000718345 0.000953961 -0.001478446 16 8 0.002410693 0.000302371 -0.000409219 17 16 -0.004967145 -0.003239333 0.003640019 18 1 0.001492030 0.000175376 -0.001690714 19 1 -0.001196619 0.000028137 -0.000991446 ------------------------------------------------------------------- Cartesian Forces: Max 0.008514464 RMS 0.002479198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013555522 RMS 0.003171950 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 5.69D-04 DEPred=-1.90D-03 R=-2.99D-01 Trust test=-2.99D-01 RLast= 3.59D-01 DXMaxT set to 1.26D-01 ITU= -1 1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56116. Iteration 1 RMS(Cart)= 0.06445205 RMS(Int)= 0.00154313 Iteration 2 RMS(Cart)= 0.00188193 RMS(Int)= 0.00017728 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00017728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017728 Iteration 1 RMS(Cart)= 0.00004904 RMS(Int)= 0.00001150 Iteration 2 RMS(Cart)= 0.00000827 RMS(Int)= 0.00001225 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00001250 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55686 0.00126 -0.00013 0.00000 -0.00011 2.55675 R2 2.73227 0.00141 0.00440 0.00000 0.00442 2.73669 R3 2.06014 0.00011 -0.00054 0.00000 -0.00054 2.05961 R4 2.75915 0.00091 0.00189 0.00000 0.00189 2.76104 R5 2.05827 0.00039 -0.00004 0.00000 -0.00004 2.05824 R6 2.78086 -0.01356 0.00167 0.00000 0.00170 2.78256 R7 2.59481 -0.00144 0.00092 0.00000 0.00091 2.59572 R8 2.75221 0.00210 0.00160 0.00000 0.00159 2.75379 R9 2.59680 -0.00462 -0.00471 0.00000 -0.00466 2.59214 R10 2.55742 0.00100 -0.00005 0.00000 -0.00005 2.55736 R11 2.05957 0.00059 -0.00036 0.00000 -0.00036 2.05921 R12 2.05550 0.00014 -0.00036 0.00000 -0.00036 2.05514 R13 2.04813 -0.00124 0.00023 0.00000 0.00023 2.04836 R14 4.43942 0.00017 0.00000 0.00000 0.00000 4.43942 R15 2.04617 0.00017 0.00089 0.00000 0.00089 2.04706 R16 2.04313 0.00054 0.00111 0.00000 0.00111 2.04424 R17 3.92623 0.00655 0.00000 0.00000 0.00000 3.92624 R18 2.05849 -0.00076 -0.00597 0.00000 -0.00612 2.05237 R19 2.69440 0.00025 0.00349 0.00000 0.00349 2.69789 R20 2.74233 0.00251 0.00293 0.00000 0.00291 2.74524 R21 4.10675 -0.00532 0.02061 0.00000 0.02049 4.12725 A1 2.10831 -0.00127 0.00236 0.00000 0.00238 2.11069 A2 2.12223 0.00041 -0.00151 0.00000 -0.00151 2.12072 A3 2.05265 0.00086 -0.00090 0.00000 -0.00090 2.05175 A4 2.12638 -0.00122 -0.00322 0.00000 -0.00321 2.12317 A5 2.11726 0.00040 0.00186 0.00000 0.00189 2.11914 A6 2.03949 0.00083 0.00135 0.00000 0.00138 2.04086 A7 2.04794 0.00307 -0.00034 0.00000 -0.00037 2.04758 A8 2.08757 0.00523 0.00990 0.00000 0.01001 2.09758 A9 2.14232 -0.00855 -0.01264 0.00000 -0.01247 2.12985 A10 2.05489 0.00090 0.00443 0.00000 0.00449 2.05938 A11 2.12377 -0.00348 -0.01919 0.00000 -0.01875 2.10502 A12 2.09214 0.00277 0.01952 0.00000 0.01961 2.11176 A13 2.12964 -0.00052 -0.00538 0.00000 -0.00540 2.12424 A14 2.03654 0.00069 0.00312 0.00000 0.00316 2.03970 A15 2.11700 -0.00017 0.00208 0.00000 0.00212 2.11912 A16 2.09855 -0.00100 0.00188 0.00000 0.00188 2.10043 A17 2.05642 0.00074 -0.00072 0.00000 -0.00070 2.05572 A18 2.12810 0.00026 -0.00110 0.00000 -0.00108 2.12702 A19 2.14695 0.00062 0.00893 0.00000 0.00917 2.15612 A20 2.11103 0.00138 0.00400 0.00000 0.00424 2.11527 A21 1.95100 0.00002 0.00177 0.00000 0.00202 1.95303 A22 2.13981 -0.00360 0.01754 0.00000 0.01773 2.15754 A23 1.69412 0.01002 0.01750 0.00000 0.01768 1.71180 A24 2.15497 0.00053 -0.02024 0.00000 -0.02008 2.13489 A25 1.72995 -0.00078 0.00026 0.00000 0.00022 1.73017 A26 1.98029 0.00251 -0.00327 0.00000 -0.00311 1.97718 A27 2.08815 0.00697 0.02947 0.00000 0.02993 2.11808 A28 2.00824 0.00257 -0.01077 0.00000 -0.01110 1.99714 A29 2.29552 -0.00269 0.01924 0.00000 0.01924 2.31476 D1 -0.01382 -0.00053 -0.00145 0.00000 -0.00146 -0.01527 D2 3.13997 -0.00168 -0.01564 0.00000 -0.01555 3.12442 D3 3.12720 0.00036 0.00692 0.00000 0.00688 3.13407 D4 -0.00220 -0.00080 -0.00727 0.00000 -0.00722 -0.00942 D5 0.00033 0.00066 0.00874 0.00000 0.00868 0.00901 D6 -3.12569 0.00024 -0.00275 0.00000 -0.00274 -3.12843 D7 -3.14071 -0.00018 0.00069 0.00000 0.00066 -3.14004 D8 0.01646 -0.00061 -0.01080 0.00000 -0.01075 0.00570 D9 -0.00063 -0.00036 -0.00835 0.00000 -0.00830 -0.00893 D10 3.03302 -0.00347 -0.03495 0.00000 -0.03466 2.99836 D11 3.12929 0.00074 0.00524 0.00000 0.00519 3.13448 D12 -0.12024 -0.00237 -0.02136 0.00000 -0.02117 -0.14141 D13 0.02692 0.00108 0.01120 0.00000 0.01113 0.03806 D14 2.99975 0.00264 0.05372 0.00000 0.05400 3.05375 D15 -3.00307 0.00335 0.03653 0.00000 0.03650 -2.96657 D16 -0.03025 0.00491 0.07905 0.00000 0.07937 0.04912 D17 2.73867 0.00572 0.05974 0.00000 0.05967 2.79833 D18 0.03486 0.00002 0.01304 0.00000 0.01304 0.04791 D19 -0.51695 0.00324 0.03289 0.00000 0.03290 -0.48406 D20 3.06243 -0.00246 -0.01380 0.00000 -0.01373 3.04870 D21 -0.04141 -0.00096 -0.00440 0.00000 -0.00439 -0.04579 D22 3.10344 0.00005 0.00895 0.00000 0.00887 3.11231 D23 -3.01741 -0.00187 -0.04395 0.00000 -0.04357 -3.06098 D24 0.12743 -0.00086 -0.03061 0.00000 -0.03031 0.09712 D25 -2.86800 -0.00128 -0.04714 0.00000 -0.04720 -2.91520 D26 -1.02501 0.00366 -0.02799 0.00000 -0.02844 -1.05345 D27 0.41910 0.00354 -0.00459 0.00000 -0.00446 0.41464 D28 0.10130 0.00012 -0.00462 0.00000 -0.00461 0.09669 D29 1.94429 0.00506 0.01453 0.00000 0.01414 1.95843 D30 -2.89478 0.00494 0.03793 0.00000 0.03812 -2.85666 D31 0.02803 0.00005 -0.00562 0.00000 -0.00558 0.02246 D32 -3.12979 0.00050 0.00634 0.00000 0.00632 -3.12346 D33 -3.11696 -0.00101 -0.01957 0.00000 -0.01943 -3.13639 D34 0.00840 -0.00056 -0.00760 0.00000 -0.00753 0.00087 D35 0.58847 0.00598 0.05834 0.00000 0.05827 0.64674 D36 2.76550 0.00483 0.08214 0.00000 0.08210 2.84760 D37 -1.63155 -0.00127 -0.01371 0.00000 -0.01303 -1.64458 D38 -2.20794 -0.00195 -0.00238 0.00000 -0.00305 -2.21099 Item Value Threshold Converged? Maximum Force 0.013466 0.000450 NO RMS Force 0.003115 0.000300 NO Maximum Displacement 0.363443 0.001800 NO RMS Displacement 0.064799 0.001200 NO Predicted change in Energy=-8.914633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.714649 -1.160449 -0.401175 2 6 0 1.581949 -1.564998 0.218396 3 6 0 0.594852 -0.607957 0.712832 4 6 0 0.885615 0.822706 0.520949 5 6 0 2.106735 1.183454 -0.187776 6 6 0 2.984164 0.246188 -0.615639 7 1 0 -1.257524 -0.460268 1.832536 8 1 0 3.452741 -1.876138 -0.762955 9 1 0 1.363807 -2.621320 0.369700 10 6 0 -0.617951 -1.048077 1.184180 11 6 0 -0.038936 1.775649 0.865422 12 1 0 2.289675 2.246232 -0.344142 13 1 0 3.904294 0.513365 -1.130132 14 1 0 0.030237 2.812962 0.566399 15 8 0 -1.386960 -1.120657 -1.698803 16 8 0 -1.569760 1.168681 -0.401424 17 16 0 -1.820741 -0.237891 -0.664017 18 1 0 -0.814297 1.592412 1.603516 19 1 0 -0.848176 -2.105117 1.239904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352973 0.000000 3 C 2.457600 1.461080 0.000000 4 C 2.851066 2.505503 1.472467 0.000000 5 C 2.430839 2.827430 2.511183 1.457245 0.000000 6 C 1.448193 2.437667 2.864126 2.455222 1.353298 7 H 4.610626 3.447968 2.169526 2.821228 4.254612 8 H 1.089897 2.135350 3.457421 3.939835 3.391705 9 H 2.133814 1.089172 2.182352 3.480353 3.916507 10 C 3.692180 2.457540 1.373595 2.490063 3.779670 11 C 4.219854 3.769063 2.471144 1.371699 2.462484 12 H 3.433559 3.916988 3.483679 2.178576 1.089685 13 H 2.179056 3.395792 3.950479 3.454588 2.137351 14 H 4.891857 4.657838 3.470292 2.166762 2.745164 15 O 4.302164 3.561953 3.163293 3.724051 4.449499 16 O 4.876577 4.217872 3.013893 2.645626 3.682727 17 S 4.635726 3.757414 2.804950 3.139008 4.203819 18 H 4.904130 4.198784 2.760551 2.157337 3.450856 19 H 4.034756 2.690858 2.145139 3.477798 4.645909 6 7 8 9 10 6 C 0.000000 7 H 4.948188 0.000000 8 H 2.178425 5.561282 0.000000 9 H 3.437885 3.698839 2.490351 0.000000 10 C 4.229623 1.083946 4.587761 2.658164 0.000000 11 C 3.697557 2.723893 5.308387 4.641849 2.900051 12 H 2.134525 4.964442 4.303726 5.005982 4.652153 13 H 1.087531 6.030732 2.459357 4.304627 5.314587 14 H 4.087937 3.738378 5.955533 5.598975 3.963512 15 O 4.706192 3.594888 4.986910 3.754652 2.984667 16 O 4.651355 2.782362 5.884483 4.854334 2.886884 17 S 4.829470 2.568937 5.522975 4.109823 2.349242 18 H 4.600574 2.112438 5.986538 4.901222 2.680779 19 H 4.864002 1.795636 4.749923 2.432404 1.083256 11 12 13 14 15 11 C 0.000000 12 H 2.665881 0.000000 13 H 4.596157 2.495516 0.000000 14 H 1.081766 2.501066 4.814009 0.000000 15 O 4.096463 5.166111 5.566937 4.755308 0.000000 16 O 2.077674 4.007448 5.561090 2.490047 2.637741 17 S 3.093276 4.813388 5.792898 3.774619 1.427664 18 H 1.086068 3.722297 5.558982 1.810688 4.312076 19 H 3.981891 5.593707 5.921105 5.041104 3.145703 16 17 18 19 16 O 0.000000 17 S 1.452719 0.000000 18 H 2.184045 3.082960 0.000000 19 H 3.732612 2.838543 3.715519 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.523325 -1.118903 -0.222340 2 6 0 1.449946 -1.377500 0.559658 3 6 0 0.479829 -0.338678 0.898003 4 6 0 0.721180 1.011552 0.362478 5 6 0 1.877112 1.207607 -0.502939 6 6 0 2.742385 0.202629 -0.772638 7 1 0 -1.286959 0.050519 2.095430 8 1 0 3.249314 -1.893921 -0.467624 9 1 0 1.269016 -2.372247 0.964674 10 6 0 -0.683601 -0.666405 1.550529 11 6 0 -0.197660 2.012361 0.551346 12 1 0 2.022417 2.207258 -0.911595 13 1 0 3.614963 0.350316 -1.404715 14 1 0 -0.175795 2.953786 0.018937 15 8 0 -1.663352 -1.403373 -1.170722 16 8 0 -1.803673 1.121407 -0.420071 17 16 0 -2.039807 -0.309417 -0.334200 18 1 0 -0.911258 1.998580 1.369961 19 1 0 -0.883684 -1.683859 1.863894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6412148 0.8265402 0.7021842 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6551452654 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\TS_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.005675 0.006028 -0.005489 Ang= 1.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 -0.006162 -0.008892 0.008506 Ang= -1.58 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) = -0.474583220148E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000853482 0.000360790 -0.000790911 2 6 -0.001232399 0.000693078 0.000848597 3 6 0.001887047 0.007608835 -0.001764581 4 6 -0.003656379 -0.006174927 0.001306122 5 6 -0.000964155 0.000190904 0.000738977 6 6 0.000729048 -0.000383544 -0.000031346 7 1 0.000594923 0.000497795 -0.001049889 8 1 0.000130974 -0.000188313 -0.000038798 9 1 0.000063850 -0.000270030 0.000043315 10 6 -0.000188489 0.001865539 0.000821161 11 6 0.001177524 -0.003926588 0.002546909 12 1 0.000083844 0.000371825 -0.000283369 13 1 0.000126817 0.000131409 -0.000135475 14 1 0.001021610 -0.000622536 -0.001235700 15 8 -0.001802113 0.003736150 0.000341935 16 8 0.001139912 -0.001525083 -0.001585700 17 16 0.001537884 -0.003289010 0.002006449 18 1 -0.001398413 0.000613396 -0.001109148 19 1 -0.000104967 0.000310309 -0.000628549 ------------------------------------------------------------------- Cartesian Forces: Max 0.007608835 RMS 0.001879991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010726567 RMS 0.001644647 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 ITU= 0 -1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01405 0.01644 0.01699 0.01844 0.01984 Eigenvalues --- 0.02027 0.02078 0.02097 0.02232 0.02393 Eigenvalues --- 0.02571 0.02825 0.03538 0.04808 0.05817 Eigenvalues --- 0.10744 0.15637 0.15901 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.17749 0.21061 Eigenvalues --- 0.21997 0.22502 0.23395 0.24521 0.25940 Eigenvalues --- 0.31401 0.33872 0.34739 0.34794 0.34899 Eigenvalues --- 0.35083 0.35396 0.35480 0.35561 0.35691 Eigenvalues --- 0.36854 0.37916 0.46880 0.50588 0.51686 Eigenvalues --- 0.53289 0.73252 0.94577 1.060171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.74108110D-04 EMin= 1.40510407D-02 Quartic linear search produced a step of -0.00177. Iteration 1 RMS(Cart)= 0.01694530 RMS(Int)= 0.00026308 Iteration 2 RMS(Cart)= 0.00027625 RMS(Int)= 0.00002442 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00002442 Iteration 1 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55675 0.00123 0.00000 0.00221 0.00221 2.55896 R2 2.73669 -0.00018 0.00001 -0.00180 -0.00179 2.73490 R3 2.05961 0.00023 0.00000 0.00079 0.00079 2.06040 R4 2.76104 -0.00039 0.00000 -0.00189 -0.00189 2.75915 R5 2.05824 0.00026 0.00000 0.00068 0.00068 2.05891 R6 2.78256 -0.01073 0.00000 -0.02597 -0.02597 2.75659 R7 2.59572 -0.00150 0.00000 -0.00300 -0.00299 2.59273 R8 2.75379 -0.00006 0.00000 -0.00098 -0.00097 2.75282 R9 2.59214 -0.00391 -0.00001 -0.00406 -0.00408 2.58806 R10 2.55736 0.00063 0.00000 0.00122 0.00122 2.55858 R11 2.05921 0.00042 0.00000 0.00119 0.00119 2.06040 R12 2.05514 0.00020 0.00000 0.00067 0.00066 2.05580 R13 2.04836 -0.00071 0.00000 -0.00208 -0.00208 2.04629 R14 4.43942 -0.00118 0.00000 0.00000 0.00000 4.43942 R15 2.04706 -0.00031 0.00000 -0.00107 -0.00107 2.04598 R16 2.04424 -0.00019 0.00000 -0.00102 -0.00102 2.04322 R17 3.92624 0.00122 0.00000 0.00000 0.00000 3.92623 R18 2.05237 0.00008 -0.00001 0.00254 0.00254 2.05492 R19 2.69789 -0.00311 0.00000 -0.00407 -0.00406 2.69383 R20 2.74524 -0.00093 0.00000 -0.00225 -0.00225 2.74299 R21 4.12725 -0.00103 0.00003 -0.03835 -0.03830 4.08894 A1 2.11069 -0.00102 0.00000 -0.00347 -0.00346 2.10723 A2 2.12072 0.00046 0.00000 0.00155 0.00154 2.12226 A3 2.05175 0.00057 0.00000 0.00195 0.00194 2.05369 A4 2.12317 -0.00039 0.00000 0.00049 0.00048 2.12366 A5 2.11914 0.00009 0.00000 -0.00097 -0.00096 2.11818 A6 2.04086 0.00030 0.00000 0.00048 0.00048 2.04135 A7 2.04758 0.00135 0.00000 0.00354 0.00354 2.05111 A8 2.09758 0.00259 0.00001 0.00393 0.00394 2.10152 A9 2.12985 -0.00393 -0.00002 -0.00658 -0.00661 2.12324 A10 2.05938 0.00150 0.00001 0.00112 0.00113 2.06051 A11 2.10502 -0.00213 -0.00003 0.00568 0.00563 2.11065 A12 2.11176 0.00064 0.00003 -0.00725 -0.00721 2.10455 A13 2.12424 -0.00030 -0.00001 0.00185 0.00184 2.12608 A14 2.03970 0.00028 0.00000 -0.00041 -0.00041 2.03929 A15 2.11912 0.00002 0.00000 -0.00137 -0.00137 2.11776 A16 2.10043 -0.00114 0.00000 -0.00364 -0.00364 2.09679 A17 2.05572 0.00066 0.00000 0.00221 0.00220 2.05792 A18 2.12702 0.00048 0.00000 0.00141 0.00141 2.12843 A19 2.15612 -0.00095 0.00001 -0.00482 -0.00486 2.15126 A20 2.11527 0.00051 0.00001 0.00442 0.00437 2.11964 A21 1.95303 0.00070 0.00000 0.00662 0.00657 1.95960 A22 2.15754 -0.00182 0.00002 -0.02219 -0.02223 2.13531 A23 1.71180 0.00167 0.00002 0.00616 0.00618 1.71798 A24 2.13489 0.00137 -0.00003 0.02212 0.02200 2.15689 A25 1.73017 -0.00066 0.00000 -0.00461 -0.00459 1.72558 A26 1.97718 0.00049 0.00000 0.00400 0.00389 1.98107 A27 2.11808 0.00203 0.00004 0.00195 0.00194 2.12002 A28 1.99714 0.00201 -0.00001 0.00875 0.00876 2.00590 A29 2.31476 -0.00464 0.00003 -0.02310 -0.02307 2.29169 D1 -0.01527 0.00000 0.00000 0.00425 0.00425 -0.01103 D2 3.12442 -0.00001 -0.00002 0.00528 0.00526 3.12968 D3 3.13407 -0.00003 0.00001 0.00008 0.00009 3.13417 D4 -0.00942 -0.00004 -0.00001 0.00112 0.00111 -0.00831 D5 0.00901 -0.00010 0.00001 -0.00355 -0.00354 0.00547 D6 -3.12843 0.00001 0.00000 0.00231 0.00230 -3.12613 D7 -3.14004 -0.00007 0.00000 0.00046 0.00046 -3.13959 D8 0.00570 0.00004 -0.00001 0.00631 0.00629 0.01200 D9 -0.00893 0.00004 -0.00001 -0.00467 -0.00470 -0.01362 D10 2.99836 -0.00022 -0.00005 0.00210 0.00206 3.00042 D11 3.13448 0.00005 0.00001 -0.00566 -0.00566 3.12882 D12 -0.14141 -0.00021 -0.00003 0.00111 0.00109 -0.14032 D13 0.03806 0.00001 0.00002 0.00421 0.00423 0.04229 D14 3.05375 0.00013 0.00007 -0.00034 -0.00028 3.05347 D15 -2.96657 -0.00028 0.00005 -0.00358 -0.00350 -2.97007 D16 0.04912 -0.00015 0.00011 -0.00813 -0.00801 0.04111 D17 2.79833 0.00046 0.00008 0.00599 0.00609 2.80443 D18 0.04791 -0.00054 0.00002 -0.01535 -0.01533 0.03258 D19 -0.48406 0.00064 0.00005 0.01394 0.01398 -0.47008 D20 3.04870 -0.00036 -0.00002 -0.00741 -0.00745 3.04126 D21 -0.04579 -0.00007 -0.00001 -0.00375 -0.00376 -0.04955 D22 3.11231 -0.00014 0.00001 -0.00871 -0.00869 3.10361 D23 -3.06098 0.00001 -0.00006 -0.00016 -0.00023 -3.06121 D24 0.09712 -0.00006 -0.00004 -0.00512 -0.00517 0.09195 D25 -2.91520 0.00000 -0.00006 0.01608 0.01602 -2.89917 D26 -1.05345 -0.00022 -0.00004 0.00715 0.00716 -1.04629 D27 0.41464 -0.00038 -0.00001 -0.01145 -0.01148 0.40316 D28 0.09669 0.00019 -0.00001 0.01203 0.01203 0.10873 D29 1.95843 -0.00004 0.00002 0.00310 0.00317 1.96160 D30 -2.85666 -0.00020 0.00005 -0.01550 -0.01547 -2.87213 D31 0.02246 0.00005 -0.00001 0.00317 0.00316 0.02561 D32 -3.12346 -0.00006 0.00001 -0.00293 -0.00292 -3.12638 D33 -3.13639 0.00013 -0.00003 0.00836 0.00833 -3.12807 D34 0.00087 0.00002 -0.00001 0.00226 0.00225 0.00312 D35 0.64674 0.00043 0.00008 0.00177 0.00189 0.64863 D36 2.84760 -0.00117 0.00011 -0.02110 -0.02102 2.82658 D37 -1.64458 -0.00181 -0.00002 -0.03911 -0.03918 -1.68376 D38 -2.21099 -0.00250 0.00000 -0.04736 -0.04731 -2.25830 Item Value Threshold Converged? Maximum Force 0.010684 0.000450 NO RMS Force 0.001652 0.000300 NO Maximum Displacement 0.084891 0.001800 NO RMS Displacement 0.017056 0.001200 NO Predicted change in Energy=-4.418776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.724101 -1.159402 -0.399571 2 6 0 1.590331 -1.564321 0.220356 3 6 0 0.601880 -0.608591 0.711656 4 6 0 0.886136 0.810166 0.526727 5 6 0 2.105355 1.178212 -0.180457 6 6 0 2.990059 0.247573 -0.609838 7 1 0 -1.246419 -0.447131 1.826205 8 1 0 3.464599 -1.873995 -0.759860 9 1 0 1.374608 -2.621144 0.374182 10 6 0 -0.609744 -1.044344 1.185471 11 6 0 -0.036617 1.763205 0.867151 12 1 0 2.279974 2.242626 -0.339584 13 1 0 3.907979 0.520739 -1.125872 14 1 0 0.048751 2.791978 0.545611 15 8 0 -1.431883 -1.095142 -1.718946 16 8 0 -1.575586 1.160738 -0.391951 17 16 0 -1.837532 -0.243395 -0.650272 18 1 0 -0.830878 1.599707 1.591642 19 1 0 -0.850742 -2.098701 1.235119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354143 0.000000 3 C 2.458057 1.460079 0.000000 4 C 2.848744 2.495584 1.458723 0.000000 5 C 2.428024 2.819111 2.499794 1.456730 0.000000 6 C 1.447248 2.435451 2.860553 2.456579 1.353941 7 H 4.607216 3.445869 2.164370 2.795931 4.231173 8 H 1.090315 2.137663 3.458579 3.938082 3.391050 9 H 2.134599 1.089529 2.182056 3.469259 3.908545 10 C 3.693253 2.458079 1.372011 2.472005 3.765273 11 C 4.215184 3.760017 2.461153 1.369542 2.455146 12 H 3.431420 3.909218 3.471389 2.178353 1.090317 13 H 2.179898 3.395776 3.947428 3.456354 2.139050 14 H 4.864594 4.632450 3.449259 2.151546 2.713123 15 O 4.360858 3.621436 3.206361 3.747860 4.477403 16 O 4.885736 4.221835 3.014934 2.650838 3.687053 17 S 4.659444 3.775326 2.817614 3.148601 4.217589 18 H 4.920924 4.213520 2.775563 2.169230 3.455352 19 H 4.041534 2.697062 2.145822 3.461224 4.634709 6 7 8 9 10 6 C 0.000000 7 H 4.936057 0.000000 8 H 2.179162 5.560338 0.000000 9 H 3.436206 3.701957 2.492457 0.000000 10 C 4.225017 1.082848 4.590523 2.661229 0.000000 11 C 3.693155 2.696107 5.304233 4.632179 2.883078 12 H 2.134829 4.935675 4.304246 4.998540 4.634699 13 H 1.087883 6.018252 2.462783 4.305758 5.310519 14 H 4.057135 3.716075 5.928201 5.575766 3.944668 15 O 4.752533 3.608658 5.049949 3.819196 3.018962 16 O 4.661164 2.759313 5.894779 4.857286 2.878107 17 S 4.852661 2.554186 5.548285 4.125657 2.349242 18 H 4.612411 2.101724 6.003939 4.915482 2.684192 19 H 4.864218 1.798229 4.759475 2.442609 1.082688 11 12 13 14 15 11 C 0.000000 12 H 2.655682 0.000000 13 H 4.590828 2.496707 0.000000 14 H 1.081225 2.462461 4.779752 0.000000 15 O 4.099367 5.178920 5.610431 4.736053 0.000000 16 O 2.077674 4.004818 5.569356 2.485646 2.621175 17 S 3.093915 4.819822 5.815583 3.768513 1.425513 18 H 1.087414 3.717577 5.568287 1.813680 4.310849 19 H 3.963902 5.579264 5.922936 5.020284 3.173540 16 17 18 19 16 O 0.000000 17 S 1.451528 0.000000 18 H 2.163776 3.071898 0.000000 19 H 3.714391 2.823228 3.715606 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534754 -1.122227 -0.227638 2 6 0 1.461882 -1.376622 0.558448 3 6 0 0.492790 -0.337032 0.893028 4 6 0 0.729372 1.000959 0.362293 5 6 0 1.881510 1.199557 -0.506729 6 6 0 2.751407 0.198333 -0.778735 7 1 0 -1.266983 0.071441 2.085021 8 1 0 3.261318 -1.897874 -0.471079 9 1 0 1.282927 -2.369560 0.969694 10 6 0 -0.668278 -0.655743 1.550873 11 6 0 -0.185842 2.003108 0.545934 12 1 0 2.018911 2.198469 -0.921561 13 1 0 3.620181 0.347845 -1.416204 14 1 0 -0.149148 2.929189 -0.010911 15 8 0 -1.711200 -1.384418 -1.186914 16 8 0 -1.803397 1.117669 -0.411272 17 16 0 -2.052357 -0.309135 -0.315440 18 1 0 -0.917746 2.009282 1.350141 19 1 0 -0.880538 -1.670629 1.862584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6528439 0.8181793 0.6983625 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5885839037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\TS_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000213 -0.002409 0.001454 Ang= 0.32 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) = -0.523535219230E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117811 -0.000632923 0.000287833 2 6 0.000277460 -0.000829375 -0.000251291 3 6 0.001266313 0.000095881 -0.000245662 4 6 -0.000687334 -0.000196661 0.000094287 5 6 0.001243064 0.001042839 -0.000588994 6 6 0.000124244 0.000566731 -0.000401850 7 1 0.000207363 0.000285922 0.000105725 8 1 -0.000187865 -0.000021829 0.000049812 9 1 0.000064000 -0.000079275 -0.000059086 10 6 -0.002994857 -0.000432538 -0.000184074 11 6 -0.001594059 -0.000533818 0.001644531 12 1 0.000293109 0.000150573 -0.000079368 13 1 -0.000064191 0.000108339 0.000128756 14 1 0.000184225 0.000955053 -0.000193114 15 8 -0.000803267 0.001007680 -0.000543718 16 8 0.000766787 0.000467510 -0.000775316 17 16 0.001036182 -0.002252602 0.001890525 18 1 0.000516660 0.000225723 -0.000986108 19 1 0.000234355 0.000072772 0.000107114 ------------------------------------------------------------------- Cartesian Forces: Max 0.002994857 RMS 0.000810927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002205920 RMS 0.000527279 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 5 6 DE= -4.90D-04 DEPred=-4.42D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 2.1213D-01 3.0322D-01 Trust test= 1.11D+00 RLast= 1.01D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01400 0.01632 0.01702 0.01844 0.01973 Eigenvalues --- 0.02027 0.02084 0.02120 0.02273 0.02392 Eigenvalues --- 0.02593 0.02703 0.03396 0.03871 0.05947 Eigenvalues --- 0.10790 0.15419 0.15892 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16064 0.18073 0.20720 Eigenvalues --- 0.21995 0.22292 0.22738 0.24509 0.25992 Eigenvalues --- 0.32497 0.34726 0.34793 0.34898 0.35079 Eigenvalues --- 0.35164 0.35438 0.35458 0.35686 0.36245 Eigenvalues --- 0.36766 0.40331 0.46443 0.51649 0.52038 Eigenvalues --- 0.53293 0.73857 0.94889 1.058551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.40841240D-04 EMin= 1.39985743D-02 Quartic linear search produced a step of 0.12651. Iteration 1 RMS(Cart)= 0.01018901 RMS(Int)= 0.00012985 Iteration 2 RMS(Cart)= 0.00015131 RMS(Int)= 0.00000732 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000732 Iteration 1 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55896 0.00025 0.00028 0.00045 0.00073 2.55969 R2 2.73490 0.00115 -0.00023 0.00288 0.00265 2.73755 R3 2.06040 -0.00013 0.00010 -0.00037 -0.00027 2.06012 R4 2.75915 0.00074 -0.00024 0.00207 0.00183 2.76098 R5 2.05891 0.00006 0.00009 0.00019 0.00027 2.05919 R6 2.75659 0.00085 -0.00329 0.00279 -0.00050 2.75609 R7 2.59273 0.00221 -0.00038 0.00480 0.00442 2.59715 R8 2.75282 0.00164 -0.00012 0.00495 0.00483 2.75765 R9 2.58806 0.00048 -0.00052 0.00171 0.00119 2.58925 R10 2.55858 0.00017 0.00015 0.00036 0.00052 2.55910 R11 2.06040 0.00021 0.00015 0.00069 0.00084 2.06124 R12 2.05580 -0.00009 0.00008 -0.00025 -0.00016 2.05564 R13 2.04629 0.00010 -0.00026 0.00021 -0.00005 2.04623 R14 4.43942 -0.00099 0.00000 0.00000 0.00000 4.43942 R15 2.04598 -0.00012 -0.00014 -0.00043 -0.00056 2.04542 R16 2.04322 0.00098 -0.00013 0.00295 0.00282 2.04604 R17 3.92623 0.00016 0.00000 0.00000 0.00000 3.92623 R18 2.05492 -0.00123 0.00032 -0.00345 -0.00313 2.05179 R19 2.69383 -0.00042 -0.00051 -0.00078 -0.00130 2.69253 R20 2.74299 0.00083 -0.00028 0.00063 0.00035 2.74334 R21 4.08894 -0.00018 -0.00485 -0.01076 -0.01559 4.07335 A1 2.10723 0.00037 -0.00044 0.00138 0.00095 2.10818 A2 2.12226 -0.00033 0.00019 -0.00168 -0.00148 2.12077 A3 2.05369 -0.00004 0.00025 0.00029 0.00053 2.05422 A4 2.12366 -0.00025 0.00006 -0.00105 -0.00099 2.12267 A5 2.11818 0.00002 -0.00012 -0.00024 -0.00036 2.11782 A6 2.04135 0.00023 0.00006 0.00129 0.00135 2.04270 A7 2.05111 -0.00001 0.00045 0.00008 0.00052 2.05164 A8 2.10152 0.00055 0.00050 0.00104 0.00154 2.10305 A9 2.12324 -0.00053 -0.00084 -0.00060 -0.00145 2.12179 A10 2.06051 0.00029 0.00014 0.00088 0.00102 2.06153 A11 2.11065 -0.00074 0.00071 -0.00003 0.00067 2.11132 A12 2.10455 0.00045 -0.00091 -0.00033 -0.00124 2.10331 A13 2.12608 -0.00060 0.00023 -0.00210 -0.00187 2.12421 A14 2.03929 0.00056 -0.00005 0.00284 0.00279 2.04208 A15 2.11776 0.00003 -0.00017 -0.00076 -0.00093 2.11682 A16 2.09679 0.00021 -0.00046 0.00088 0.00042 2.09721 A17 2.05792 0.00003 0.00028 0.00050 0.00077 2.05869 A18 2.12843 -0.00024 0.00018 -0.00134 -0.00116 2.12727 A19 2.15126 -0.00041 -0.00061 -0.00412 -0.00476 2.14650 A20 2.11964 -0.00001 0.00055 -0.00124 -0.00071 2.11893 A21 1.95960 0.00032 0.00083 0.00134 0.00214 1.96174 A22 2.13531 0.00014 -0.00281 -0.00119 -0.00401 2.13130 A23 1.71798 -0.00030 0.00078 -0.00032 0.00047 1.71845 A24 2.15689 -0.00014 0.00278 0.00241 0.00517 2.16206 A25 1.72558 0.00023 -0.00058 0.00234 0.00177 1.72735 A26 1.98107 0.00001 0.00049 -0.00074 -0.00027 1.98080 A27 2.12002 0.00050 0.00025 0.00209 0.00232 2.12234 A28 2.00590 0.00060 0.00111 0.00178 0.00290 2.00880 A29 2.29169 -0.00163 -0.00292 -0.00841 -0.01132 2.28036 D1 -0.01103 -0.00006 0.00054 -0.00227 -0.00173 -0.01276 D2 3.12968 -0.00001 0.00067 -0.00008 0.00059 3.13026 D3 3.13417 -0.00002 0.00001 -0.00045 -0.00043 3.13373 D4 -0.00831 0.00003 0.00014 0.00175 0.00189 -0.00643 D5 0.00547 0.00004 -0.00045 0.00220 0.00176 0.00723 D6 -3.12613 -0.00003 0.00029 -0.00204 -0.00175 -3.12788 D7 -3.13959 0.00000 0.00006 0.00044 0.00050 -3.13908 D8 0.01200 -0.00007 0.00080 -0.00380 -0.00300 0.00900 D9 -0.01362 0.00007 -0.00059 0.00228 0.00168 -0.01194 D10 3.00042 0.00010 0.00026 0.00673 0.00700 3.00742 D11 3.12882 0.00002 -0.00072 0.00018 -0.00054 3.12827 D12 -0.14032 0.00005 0.00014 0.00463 0.00478 -0.13554 D13 0.04229 -0.00005 0.00054 -0.00213 -0.00159 0.04069 D14 3.05347 0.00006 -0.00004 0.00232 0.00228 3.05576 D15 -2.97007 -0.00017 -0.00044 -0.00677 -0.00721 -2.97728 D16 0.04111 -0.00005 -0.00101 -0.00232 -0.00333 0.03778 D17 2.80443 -0.00014 0.00077 -0.00618 -0.00540 2.79903 D18 0.03258 0.00017 -0.00194 0.00715 0.00521 0.03778 D19 -0.47008 -0.00007 0.00177 -0.00148 0.00029 -0.46978 D20 3.04126 0.00024 -0.00094 0.01185 0.01090 3.05216 D21 -0.04955 0.00005 -0.00048 0.00225 0.00178 -0.04777 D22 3.10361 0.00007 -0.00110 0.00377 0.00267 3.10629 D23 -3.06121 0.00003 -0.00003 -0.00220 -0.00223 -3.06344 D24 0.09195 0.00004 -0.00065 -0.00068 -0.00133 0.09062 D25 -2.89917 -0.00010 0.00203 -0.00036 0.00167 -2.89750 D26 -1.04629 0.00002 0.00091 0.00189 0.00281 -1.04348 D27 0.40316 -0.00014 -0.00145 -0.00412 -0.00558 0.39758 D28 0.10873 0.00000 0.00152 0.00429 0.00581 0.11454 D29 1.96160 0.00012 0.00040 0.00654 0.00696 1.96856 D30 -2.87213 -0.00004 -0.00196 0.00053 -0.00144 -2.87357 D31 0.02561 -0.00004 0.00040 -0.00222 -0.00182 0.02380 D32 -3.12638 0.00003 -0.00037 0.00221 0.00184 -3.12455 D33 -3.12807 -0.00006 0.00105 -0.00378 -0.00273 -3.13079 D34 0.00312 0.00002 0.00028 0.00064 0.00093 0.00405 D35 0.64863 -0.00027 0.00024 0.00212 0.00237 0.65100 D36 2.82658 -0.00015 -0.00266 0.00145 -0.00121 2.82537 D37 -1.68376 -0.00128 -0.00496 -0.02908 -0.03404 -1.71781 D38 -2.25830 -0.00112 -0.00599 -0.02964 -0.03561 -2.29392 Item Value Threshold Converged? Maximum Force 0.002201 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.066207 0.001800 NO RMS Displacement 0.010255 0.001200 NO Predicted change in Energy=-7.764092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.729100 -1.159478 -0.397157 2 6 0 1.593497 -1.566482 0.218884 3 6 0 0.602770 -0.610675 0.708333 4 6 0 0.885746 0.808153 0.524068 5 6 0 2.108780 1.179722 -0.179943 6 6 0 2.994778 0.249005 -0.607347 7 1 0 -1.240298 -0.445033 1.829677 8 1 0 3.470572 -1.873955 -0.755226 9 1 0 1.379651 -2.623893 0.372314 10 6 0 -0.609716 -1.046333 1.186790 11 6 0 -0.037572 1.761352 0.865047 12 1 0 2.285554 2.244479 -0.337417 13 1 0 3.914842 0.523627 -1.118586 14 1 0 0.050506 2.790343 0.539929 15 8 0 -1.466918 -1.080849 -1.737075 16 8 0 -1.579246 1.156108 -0.389405 17 16 0 -1.845429 -0.247963 -0.644755 18 1 0 -0.835277 1.601411 1.584044 19 1 0 -0.846966 -2.100763 1.245597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354530 0.000000 3 C 2.458570 1.461050 0.000000 4 C 2.849242 2.496586 1.458459 0.000000 5 C 2.429781 2.822448 2.502523 1.459283 0.000000 6 C 1.448652 2.437671 2.862126 2.457797 1.354216 7 H 4.607097 3.447129 2.163736 2.791981 4.230217 8 H 1.090170 2.137017 3.458636 3.938480 3.392694 9 H 2.134855 1.089674 2.183918 3.470722 3.912046 10 C 3.697213 2.462021 1.374352 2.472798 3.770081 11 C 4.216501 3.761967 2.461933 1.370172 2.457057 12 H 3.433254 3.913034 3.475235 2.182808 1.090759 13 H 2.181579 3.397944 3.948935 3.457555 2.138544 14 H 4.863547 4.633122 3.449679 2.151036 2.710869 15 O 4.405466 3.664391 3.238007 3.770428 4.507822 16 O 4.891201 4.224786 3.014589 2.651734 3.694046 17 S 4.671026 3.782933 2.820654 3.152911 4.229670 18 H 4.924677 4.218785 2.779959 2.171342 3.457882 19 H 4.046344 2.701010 2.147266 3.461891 4.640063 6 7 8 9 10 6 C 0.000000 7 H 4.935246 0.000000 8 H 2.180644 5.560201 0.000000 9 H 3.438302 3.706139 2.491125 0.000000 10 C 4.229564 1.082820 4.594033 2.666392 0.000000 11 C 3.694630 2.691691 5.305452 4.634833 2.883395 12 H 2.134895 4.935728 4.305849 5.002542 4.640608 13 H 1.087795 6.017145 2.465320 4.307767 5.315182 14 H 4.055044 3.714470 5.927053 5.577515 3.946443 15 O 4.790775 3.630061 5.096258 3.864384 3.047126 16 O 4.668194 2.757330 5.900489 4.860421 2.876652 17 S 4.865798 2.554963 5.560209 4.132870 2.349242 18 H 4.615249 2.100550 6.007553 4.922132 2.686864 19 H 4.869683 1.799250 4.764018 2.448287 1.082390 11 12 13 14 15 11 C 0.000000 12 H 2.660121 0.000000 13 H 4.592204 2.495223 0.000000 14 H 1.082720 2.462345 4.777213 0.000000 15 O 4.110009 5.205564 5.649797 4.740617 0.000000 16 O 2.077674 4.015462 5.578238 2.488067 2.613964 17 S 3.095996 4.834433 5.831002 3.772181 1.424828 18 H 1.085758 3.720905 5.570409 1.813381 4.315474 19 H 3.964325 5.585673 5.928878 5.022584 3.212616 16 17 18 19 16 O 0.000000 17 S 1.451713 0.000000 18 H 2.155524 3.067268 0.000000 19 H 3.717080 2.828998 3.717630 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.540143 -1.127716 -0.230406 2 6 0 1.465905 -1.382486 0.554359 3 6 0 0.497686 -0.340841 0.889310 4 6 0 0.735581 0.996906 0.359271 5 6 0 1.890684 1.196933 -0.509773 6 6 0 2.758950 0.193920 -0.781763 7 1 0 -1.253257 0.077508 2.089701 8 1 0 3.265409 -1.904546 -0.473299 9 1 0 1.286948 -2.375736 0.965235 10 6 0 -0.663539 -0.655559 1.553655 11 6 0 -0.177229 2.001657 0.545351 12 1 0 2.032218 2.196326 -0.923217 13 1 0 3.629474 0.343894 -1.416580 14 1 0 -0.136698 2.927185 -0.015038 15 8 0 -1.749988 -1.369478 -1.202234 16 8 0 -1.801023 1.119065 -0.403887 17 16 0 -2.057502 -0.306373 -0.304806 18 1 0 -0.911643 2.011675 1.344980 19 1 0 -0.873417 -1.667919 1.874040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6536488 0.8121537 0.6948181 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2539388091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\TS_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000864 -0.001409 0.001636 Ang= -0.27 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) = -0.532242345594E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337770 0.000148916 0.000205619 2 6 0.000056187 0.000081860 -0.000230266 3 6 -0.000103376 -0.000900301 0.000353328 4 6 0.000155413 0.000752960 -0.000351566 5 6 0.000143303 -0.000022139 0.000001002 6 6 -0.000410785 -0.000034471 0.000228752 7 1 -0.000059686 0.000168780 -0.000061562 8 1 -0.000053563 0.000084965 0.000026858 9 1 -0.000025337 0.000140852 -0.000052553 10 6 -0.000211771 0.000235169 -0.001134309 11 6 -0.000467852 -0.000220862 0.000188333 12 1 -0.000081185 -0.000200811 0.000071161 13 1 -0.000081681 -0.000063286 0.000037001 14 1 0.000104673 0.000435186 0.000162016 15 8 -0.000158252 -0.000112536 -0.000503715 16 8 0.000613515 0.000726231 -0.000396624 17 16 0.000545813 -0.001372857 0.001933224 18 1 0.000327863 -0.000013175 -0.000289254 19 1 0.000044491 0.000165520 -0.000187444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001933224 RMS 0.000453531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001451469 RMS 0.000278896 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 DE= -8.71D-05 DEPred=-7.76D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.92D-02 DXNew= 3.5676D-01 1.7748D-01 Trust test= 1.12D+00 RLast= 5.92D-02 DXMaxT set to 2.12D-01 ITU= 1 1 0 -1 1 -1 0 Eigenvalues --- 0.01199 0.01580 0.01675 0.01844 0.02015 Eigenvalues --- 0.02032 0.02043 0.02096 0.02260 0.02393 Eigenvalues --- 0.02611 0.02714 0.03368 0.03774 0.05920 Eigenvalues --- 0.10790 0.15434 0.15961 0.15988 0.15999 Eigenvalues --- 0.16000 0.16000 0.16087 0.18125 0.20419 Eigenvalues --- 0.21998 0.22095 0.23088 0.24508 0.26035 Eigenvalues --- 0.32537 0.34772 0.34796 0.34913 0.35082 Eigenvalues --- 0.35221 0.35398 0.35459 0.35683 0.36134 Eigenvalues --- 0.37592 0.40522 0.47482 0.51651 0.52607 Eigenvalues --- 0.56529 0.74532 0.94782 1.064751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.05222664D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15276 -0.15276 Iteration 1 RMS(Cart)= 0.01025128 RMS(Int)= 0.00006550 Iteration 2 RMS(Cart)= 0.00007170 RMS(Int)= 0.00001553 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001553 Iteration 1 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55969 -0.00054 0.00011 -0.00096 -0.00085 2.55884 R2 2.73755 -0.00027 0.00041 -0.00072 -0.00031 2.73725 R3 2.06012 -0.00010 -0.00004 -0.00031 -0.00035 2.05977 R4 2.76098 -0.00044 0.00028 -0.00129 -0.00101 2.75997 R5 2.05919 -0.00014 0.00004 -0.00039 -0.00035 2.05884 R6 2.75609 0.00062 -0.00008 0.00049 0.00040 2.75649 R7 2.59715 -0.00059 0.00068 -0.00103 -0.00035 2.59680 R8 2.75765 -0.00044 0.00074 -0.00098 -0.00024 2.75740 R9 2.58925 -0.00019 0.00018 -0.00076 -0.00059 2.58866 R10 2.55910 -0.00043 0.00008 -0.00084 -0.00076 2.55833 R11 2.06124 -0.00022 0.00013 -0.00058 -0.00045 2.06078 R12 2.05564 -0.00010 -0.00003 -0.00031 -0.00033 2.05530 R13 2.04623 0.00009 -0.00001 0.00019 0.00018 2.04641 R14 4.43942 -0.00145 0.00000 0.00000 0.00000 4.43942 R15 2.04542 -0.00018 -0.00009 -0.00072 -0.00081 2.04461 R16 2.04604 0.00037 0.00043 0.00137 0.00180 2.04785 R17 3.92623 0.00003 0.00000 0.00000 0.00000 3.92623 R18 2.05179 -0.00048 -0.00048 -0.00195 -0.00242 2.04937 R19 2.69253 0.00041 -0.00020 0.00001 -0.00018 2.69235 R20 2.74334 0.00098 0.00005 0.00102 0.00107 2.74441 R21 4.07335 -0.00004 -0.00238 -0.00348 -0.00586 4.06749 A1 2.10818 0.00013 0.00014 0.00040 0.00054 2.10872 A2 2.12077 -0.00004 -0.00023 -0.00011 -0.00034 2.12044 A3 2.05422 -0.00009 0.00008 -0.00028 -0.00020 2.05402 A4 2.12267 -0.00012 -0.00015 -0.00067 -0.00083 2.12184 A5 2.11782 0.00009 -0.00006 0.00046 0.00041 2.11823 A6 2.04270 0.00003 0.00021 0.00020 0.00041 2.04311 A7 2.05164 0.00002 0.00008 0.00044 0.00051 2.05215 A8 2.10305 -0.00013 0.00023 -0.00031 -0.00006 2.10299 A9 2.12179 0.00009 -0.00022 -0.00036 -0.00060 2.12120 A10 2.06153 -0.00011 0.00016 0.00023 0.00038 2.06190 A11 2.11132 0.00018 0.00010 0.00026 0.00034 2.11166 A12 2.10331 -0.00007 -0.00019 -0.00071 -0.00087 2.10244 A13 2.12421 -0.00013 -0.00029 -0.00079 -0.00109 2.12313 A14 2.04208 0.00000 0.00043 0.00014 0.00057 2.04265 A15 2.11682 0.00013 -0.00014 0.00068 0.00054 2.11736 A16 2.09721 0.00020 0.00006 0.00065 0.00071 2.09792 A17 2.05869 -0.00014 0.00012 -0.00051 -0.00039 2.05830 A18 2.12727 -0.00006 -0.00018 -0.00015 -0.00033 2.12693 A19 2.14650 -0.00005 -0.00073 -0.00097 -0.00170 2.14481 A20 2.11893 -0.00002 -0.00011 0.00020 0.00008 2.11901 A21 1.96174 0.00013 0.00033 0.00217 0.00249 1.96423 A22 2.13130 0.00000 -0.00061 -0.00079 -0.00140 2.12990 A23 1.71845 -0.00036 0.00007 -0.00207 -0.00205 1.71639 A24 2.16206 -0.00011 0.00079 0.00191 0.00270 2.16476 A25 1.72735 0.00042 0.00027 0.00295 0.00327 1.73062 A26 1.98080 0.00010 -0.00004 -0.00098 -0.00103 1.97977 A27 2.12234 0.00017 0.00035 0.00470 0.00499 2.12733 A28 2.00880 -0.00002 0.00044 -0.00452 -0.00408 2.00471 A29 2.28036 -0.00014 -0.00173 -0.00263 -0.00436 2.27600 D1 -0.01276 -0.00004 -0.00026 -0.00157 -0.00184 -0.01460 D2 3.13026 -0.00003 0.00009 0.00075 0.00083 3.13110 D3 3.13373 -0.00002 -0.00007 -0.00194 -0.00200 3.13173 D4 -0.00643 -0.00002 0.00029 0.00039 0.00067 -0.00576 D5 0.00723 -0.00001 0.00027 -0.00279 -0.00252 0.00471 D6 -3.12788 0.00001 -0.00027 -0.00029 -0.00055 -3.12843 D7 -3.13908 -0.00003 0.00008 -0.00244 -0.00236 -3.14145 D8 0.00900 0.00000 -0.00046 0.00007 -0.00039 0.00860 D9 -0.01194 0.00008 0.00026 0.00748 0.00773 -0.00421 D10 3.00742 -0.00003 0.00107 0.00532 0.00638 3.01380 D11 3.12827 0.00008 -0.00008 0.00525 0.00517 3.13344 D12 -0.13554 -0.00004 0.00073 0.00310 0.00382 -0.13173 D13 0.04069 -0.00008 -0.00024 -0.00900 -0.00924 0.03146 D14 3.05576 -0.00010 0.00035 -0.01101 -0.01066 3.04509 D15 -2.97728 0.00006 -0.00110 -0.00682 -0.00791 -2.98519 D16 0.03778 0.00003 -0.00051 -0.00884 -0.00934 0.02845 D17 2.79903 0.00017 -0.00083 0.00168 0.00086 2.79989 D18 0.03778 -0.00006 0.00080 -0.00333 -0.00253 0.03525 D19 -0.46978 0.00004 0.00005 -0.00050 -0.00046 -0.47025 D20 3.05216 -0.00019 0.00167 -0.00551 -0.00386 3.04830 D21 -0.04777 0.00003 0.00027 0.00512 0.00538 -0.04239 D22 3.10629 0.00002 0.00041 0.00272 0.00312 3.10941 D23 -3.06344 0.00004 -0.00034 0.00705 0.00671 -3.05673 D24 0.09062 0.00003 -0.00020 0.00465 0.00445 0.09507 D25 -2.89750 -0.00002 0.00025 0.00040 0.00068 -2.89682 D26 -1.04348 0.00025 0.00043 0.00231 0.00279 -1.04069 D27 0.39758 0.00005 -0.00085 -0.00070 -0.00156 0.39602 D28 0.11454 -0.00005 0.00089 -0.00159 -0.00069 0.11385 D29 1.96856 0.00021 0.00106 0.00032 0.00143 1.96999 D30 -2.87357 0.00002 -0.00022 -0.00269 -0.00292 -2.87649 D31 0.02380 0.00002 -0.00028 0.00090 0.00062 0.02442 D32 -3.12455 -0.00001 0.00028 -0.00171 -0.00143 -3.12597 D33 -3.13079 0.00003 -0.00042 0.00340 0.00298 -3.12781 D34 0.00405 0.00000 0.00014 0.00079 0.00093 0.00498 D35 0.65100 0.00038 0.00036 0.02053 0.02089 0.67189 D36 2.82537 0.00040 -0.00018 0.01994 0.01976 2.84513 D37 -1.71781 -0.00044 -0.00520 -0.02005 -0.02529 -1.74310 D38 -2.29392 -0.00027 -0.00544 -0.01754 -0.02293 -2.31684 Item Value Threshold Converged? Maximum Force 0.000969 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.052798 0.001800 NO RMS Displacement 0.010233 0.001200 NO Predicted change in Energy=-2.371483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.728849 -1.157491 -0.399308 2 6 0 1.591810 -1.565562 0.212374 3 6 0 0.604722 -0.609913 0.707848 4 6 0 0.888139 0.809330 0.525795 5 6 0 2.114179 1.182246 -0.171981 6 6 0 2.998734 0.251320 -0.600637 7 1 0 -1.233385 -0.442922 1.835061 8 1 0 3.468907 -1.871587 -0.760480 9 1 0 1.375310 -2.623106 0.359748 10 6 0 -0.606755 -1.044977 1.188864 11 6 0 -0.037261 1.762052 0.861164 12 1 0 2.292957 2.247022 -0.325357 13 1 0 3.920501 0.525987 -1.108395 14 1 0 0.053663 2.791562 0.535293 15 8 0 -1.494857 -1.096734 -1.729603 16 8 0 -1.570586 1.150144 -0.400268 17 16 0 -1.853903 -0.254216 -0.638225 18 1 0 -0.840193 1.604284 1.572855 19 1 0 -0.846457 -2.098662 1.243023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354081 0.000000 3 C 2.457143 1.460514 0.000000 4 C 2.848231 2.496697 1.458670 0.000000 5 C 2.429788 2.823304 2.502877 1.459155 0.000000 6 C 1.448488 2.437515 2.860970 2.456590 1.353813 7 H 4.604597 3.446035 2.162667 2.789834 4.227951 8 H 1.089983 2.136256 3.457074 3.937281 3.392273 9 H 2.134540 1.089491 2.183558 3.470810 3.912718 10 C 3.696107 2.461347 1.374167 2.472412 3.770398 11 C 4.214723 3.761358 2.462086 1.369860 2.456066 12 H 3.433101 3.913637 3.475590 2.182872 1.090520 13 H 2.181040 3.397323 3.947581 3.456310 2.137837 14 H 4.860568 4.631922 3.450141 2.150740 2.708479 15 O 4.428665 3.676764 3.253674 3.794545 4.543686 16 O 4.879583 4.213210 3.009599 2.649354 3.691970 17 S 4.677030 3.783661 2.825469 3.163048 4.245761 18 H 4.924926 4.220601 2.781849 2.171501 3.457005 19 H 4.045475 2.700292 2.146790 3.461164 4.640254 6 7 8 9 10 6 C 0.000000 7 H 4.932081 0.000000 8 H 2.180216 5.557829 0.000000 9 H 3.438046 3.706081 2.490550 0.000000 10 C 4.228741 1.082914 4.592847 2.665803 0.000000 11 C 3.692755 2.690929 5.303421 4.634262 2.882901 12 H 2.134650 4.933385 4.305244 5.002958 4.640954 13 H 1.087618 6.013755 2.464415 4.306997 5.314261 14 H 4.051742 3.715882 5.923502 5.576396 3.947447 15 O 4.825368 3.633548 5.116498 3.864332 3.051042 16 O 4.661193 2.765549 5.887028 4.846993 2.876259 17 S 4.879044 2.556912 5.564454 4.127397 2.349242 18 H 4.614319 2.101049 6.007868 4.924521 2.687104 19 H 4.868982 1.800471 4.763187 2.447747 1.081963 11 12 13 14 15 11 C 0.000000 12 H 2.659501 0.000000 13 H 4.590305 2.494796 0.000000 14 H 1.083674 2.460016 4.773570 0.000000 15 O 4.124235 5.244058 5.687286 4.758836 0.000000 16 O 2.077674 4.016929 5.571629 2.491529 2.611767 17 S 3.100596 4.852889 5.845812 3.780572 1.424730 18 H 1.084479 3.719268 5.569204 1.812496 4.316285 19 H 3.963045 5.585759 5.928054 5.022488 3.203247 16 17 18 19 16 O 0.000000 17 S 1.452281 0.000000 18 H 2.152425 3.061129 0.000000 19 H 3.712076 2.820643 3.717612 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533703 -1.142216 -0.235067 2 6 0 1.456066 -1.391471 0.546026 3 6 0 0.499324 -0.341844 0.886655 4 6 0 0.747090 0.995093 0.358516 5 6 0 1.906905 1.189736 -0.505240 6 6 0 2.766560 0.180179 -0.778362 7 1 0 -1.243054 0.091440 2.092273 8 1 0 3.251815 -1.924448 -0.481014 9 1 0 1.267104 -2.384942 0.951363 10 6 0 -0.662758 -0.647238 1.553464 11 6 0 -0.161171 2.004455 0.539533 12 1 0 2.057685 2.189051 -0.914959 13 1 0 3.639989 0.324874 -1.410105 14 1 0 -0.111496 2.929963 -0.021998 15 8 0 -1.784731 -1.369053 -1.190442 16 8 0 -1.783402 1.125038 -0.415307 17 16 0 -2.065475 -0.294729 -0.297768 18 1 0 -0.901202 2.020098 1.332126 19 1 0 -0.882486 -1.658429 1.869461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6558706 0.8098218 0.6918555 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1471365500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\TS_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000956 -0.000791 0.003354 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) = -0.535090139243E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116936 0.000091000 0.000017735 2 6 0.000024246 -0.000063561 0.000074907 3 6 -0.000507760 -0.000512562 0.000225579 4 6 0.000162543 0.000562990 -0.000225014 5 6 -0.000108455 0.000003389 -0.000009663 6 6 -0.000065089 -0.000137019 -0.000091510 7 1 -0.000098459 0.000041341 -0.000071671 8 1 0.000055970 0.000004958 -0.000054404 9 1 -0.000068878 0.000016585 -0.000077219 10 6 -0.000531377 0.000304586 -0.001263829 11 6 -0.000142859 0.000430295 -0.000275297 12 1 -0.000032329 -0.000086943 0.000122064 13 1 0.000078106 -0.000037817 0.000010989 14 1 0.000045870 0.000073253 0.000266070 15 8 -0.000063796 -0.000465766 -0.000515668 16 8 0.000017523 0.000468151 -0.000326718 17 16 0.001046889 -0.000485057 0.001911488 18 1 0.000025679 -0.000152043 0.000186405 19 1 0.000045239 -0.000055779 0.000095756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001911488 RMS 0.000404124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001538949 RMS 0.000248009 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 DE= -2.85D-05 DEPred=-2.37D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.30D-02 DXNew= 3.5676D-01 1.5911D-01 Trust test= 1.20D+00 RLast= 5.30D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 0 -1 1 -1 0 Eigenvalues --- 0.00841 0.01565 0.01684 0.01862 0.02021 Eigenvalues --- 0.02025 0.02038 0.02098 0.02247 0.02393 Eigenvalues --- 0.02594 0.02891 0.03137 0.03827 0.05907 Eigenvalues --- 0.10776 0.15786 0.15902 0.15992 0.15999 Eigenvalues --- 0.16000 0.16009 0.16117 0.18636 0.20626 Eigenvalues --- 0.21997 0.22732 0.23684 0.24526 0.27142 Eigenvalues --- 0.32614 0.34657 0.34816 0.34899 0.35054 Eigenvalues --- 0.35109 0.35442 0.35533 0.35688 0.35896 Eigenvalues --- 0.37166 0.40821 0.47607 0.51666 0.53682 Eigenvalues --- 0.57280 0.76467 0.94075 1.069181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.40108253D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21748 -0.14876 -0.06872 Iteration 1 RMS(Cart)= 0.00548896 RMS(Int)= 0.00002271 Iteration 2 RMS(Cart)= 0.00002190 RMS(Int)= 0.00000733 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000733 Iteration 1 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55884 0.00010 -0.00013 0.00021 0.00008 2.55892 R2 2.73725 -0.00013 0.00012 -0.00032 -0.00021 2.73704 R3 2.05977 0.00005 -0.00010 0.00015 0.00006 2.05982 R4 2.75997 0.00010 -0.00009 0.00019 0.00009 2.76006 R5 2.05884 -0.00001 -0.00006 -0.00005 -0.00011 2.05873 R6 2.75649 0.00085 0.00005 0.00150 0.00154 2.75803 R7 2.59680 -0.00015 0.00023 -0.00049 -0.00026 2.59654 R8 2.75740 -0.00010 0.00028 -0.00041 -0.00013 2.75727 R9 2.58866 0.00021 -0.00005 -0.00016 -0.00021 2.58845 R10 2.55833 0.00012 -0.00013 0.00020 0.00007 2.55840 R11 2.06078 -0.00011 -0.00004 -0.00036 -0.00040 2.06038 R12 2.05530 0.00005 -0.00008 0.00015 0.00006 2.05537 R13 2.04641 0.00004 0.00004 0.00008 0.00011 2.04652 R14 4.43942 -0.00154 0.00000 0.00000 0.00000 4.43942 R15 2.04461 0.00005 -0.00021 0.00006 -0.00015 2.04446 R16 2.04785 -0.00001 0.00059 0.00009 0.00068 2.04853 R17 3.92623 -0.00016 0.00000 0.00000 0.00000 3.92623 R18 2.04937 0.00002 -0.00074 -0.00026 -0.00099 2.04837 R19 2.69235 0.00065 -0.00013 0.00063 0.00050 2.69285 R20 2.74441 0.00035 0.00026 0.00051 0.00077 2.74518 R21 4.06749 0.00014 -0.00235 0.00310 0.00076 4.06825 A1 2.10872 0.00001 0.00018 -0.00005 0.00013 2.10885 A2 2.12044 0.00005 -0.00018 0.00040 0.00022 2.12066 A3 2.05402 -0.00006 -0.00001 -0.00035 -0.00036 2.05366 A4 2.12184 0.00009 -0.00025 0.00021 -0.00004 2.12180 A5 2.11823 -0.00001 0.00006 0.00010 0.00017 2.11840 A6 2.04311 -0.00007 0.00018 -0.00031 -0.00013 2.04298 A7 2.05215 -0.00013 0.00015 -0.00033 -0.00019 2.05197 A8 2.10299 -0.00033 0.00009 -0.00065 -0.00055 2.10244 A9 2.12120 0.00047 -0.00023 0.00117 0.00094 2.12213 A10 2.06190 -0.00016 0.00015 -0.00016 -0.00001 2.06190 A11 2.11166 0.00025 0.00012 -0.00008 0.00003 2.11169 A12 2.10244 -0.00009 -0.00027 0.00050 0.00023 2.10267 A13 2.12313 0.00013 -0.00036 0.00024 -0.00013 2.12300 A14 2.04265 -0.00013 0.00032 -0.00059 -0.00027 2.04238 A15 2.11736 0.00000 0.00005 0.00033 0.00039 2.11775 A16 2.09792 0.00006 0.00018 0.00016 0.00034 2.09826 A17 2.05830 -0.00009 -0.00003 -0.00045 -0.00049 2.05781 A18 2.12693 0.00002 -0.00015 0.00031 0.00016 2.12709 A19 2.14481 0.00006 -0.00070 0.00016 -0.00054 2.14427 A20 2.11901 -0.00004 -0.00003 -0.00019 -0.00022 2.11879 A21 1.96423 -0.00001 0.00069 0.00037 0.00106 1.96529 A22 2.12990 0.00016 -0.00058 0.00160 0.00102 2.13092 A23 1.71639 -0.00040 -0.00041 -0.00219 -0.00263 1.71376 A24 2.16476 -0.00018 0.00094 -0.00142 -0.00047 2.16428 A25 1.73062 0.00032 0.00083 0.00281 0.00367 1.73429 A26 1.97977 0.00001 -0.00024 -0.00052 -0.00077 1.97901 A27 2.12733 -0.00042 0.00125 -0.00030 0.00091 2.12825 A28 2.00471 -0.00042 -0.00069 -0.00368 -0.00437 2.00035 A29 2.27600 0.00044 -0.00173 0.00161 -0.00012 2.27588 D1 -0.01460 0.00001 -0.00052 0.00028 -0.00024 -0.01484 D2 3.13110 -0.00004 0.00022 -0.00197 -0.00175 3.12935 D3 3.13173 0.00002 -0.00046 0.00085 0.00038 3.13212 D4 -0.00576 -0.00003 0.00028 -0.00140 -0.00113 -0.00688 D5 0.00471 0.00001 -0.00043 -0.00053 -0.00096 0.00375 D6 -3.12843 -0.00003 -0.00024 -0.00227 -0.00251 -3.13094 D7 -3.14145 0.00000 -0.00048 -0.00108 -0.00156 3.14018 D8 0.00860 -0.00004 -0.00029 -0.00282 -0.00311 0.00549 D9 -0.00421 -0.00001 0.00180 0.00115 0.00295 -0.00126 D10 3.01380 0.00003 0.00187 0.00296 0.00482 3.01862 D11 3.13344 0.00004 0.00109 0.00331 0.00440 3.13784 D12 -0.13173 0.00008 0.00116 0.00512 0.00627 -0.12546 D13 0.03146 -0.00001 -0.00212 -0.00229 -0.00441 0.02705 D14 3.04509 0.00002 -0.00216 0.00006 -0.00210 3.04299 D15 -2.98519 0.00001 -0.00222 -0.00398 -0.00619 -2.99138 D16 0.02845 0.00004 -0.00226 -0.00163 -0.00389 0.02456 D17 2.79989 0.00010 -0.00018 0.00371 0.00353 2.80342 D18 0.03525 0.00009 -0.00019 0.00250 0.00231 0.03757 D19 -0.47025 0.00010 -0.00008 0.00548 0.00539 -0.46485 D20 3.04830 0.00009 -0.00009 0.00427 0.00418 3.05248 D21 -0.04239 0.00002 0.00129 0.00213 0.00342 -0.03898 D22 3.10941 0.00006 0.00086 0.00386 0.00471 3.11412 D23 -3.05673 -0.00003 0.00131 -0.00016 0.00114 -3.05559 D24 0.09507 0.00001 0.00088 0.00156 0.00244 0.09751 D25 -2.89682 -0.00009 0.00026 -0.00402 -0.00375 -2.90057 D26 -1.04069 0.00009 0.00080 -0.00155 -0.00073 -1.04141 D27 0.39602 -0.00002 -0.00072 -0.00110 -0.00182 0.39420 D28 0.11385 -0.00006 0.00025 -0.00167 -0.00141 0.11244 D29 1.96999 0.00011 0.00079 0.00080 0.00161 1.97160 D30 -2.87649 0.00001 -0.00073 0.00126 0.00052 -2.87598 D31 0.02442 -0.00002 0.00001 -0.00070 -0.00069 0.02373 D32 -3.12597 0.00002 -0.00018 0.00111 0.00092 -3.12505 D33 -3.12781 -0.00006 0.00046 -0.00251 -0.00205 -3.12986 D34 0.00498 -0.00002 0.00027 -0.00070 -0.00043 0.00455 D35 0.67189 0.00001 0.00471 0.00662 0.01132 0.68322 D36 2.84513 0.00015 0.00421 0.00846 0.01268 2.85781 D37 -1.74310 -0.00025 -0.00784 -0.00983 -0.01769 -1.76079 D38 -2.31684 -0.00012 -0.00743 -0.00790 -0.01531 -2.33215 Item Value Threshold Converged? Maximum Force 0.000878 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.030671 0.001800 NO RMS Displacement 0.005490 0.001200 NO Predicted change in Energy=-9.709142D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.728981 -1.156613 -0.400264 2 6 0 1.590909 -1.564977 0.209393 3 6 0 0.604411 -0.609412 0.706347 4 6 0 0.888208 0.810616 0.524453 5 6 0 2.116366 1.183500 -0.169456 6 6 0 3.000591 0.252237 -0.598177 7 1 0 -1.232362 -0.441912 1.834914 8 1 0 3.468581 -1.870462 -0.762946 9 1 0 1.372323 -2.622584 0.352772 10 6 0 -0.605434 -1.045392 1.190239 11 6 0 -0.037413 1.763319 0.858812 12 1 0 2.297289 2.248300 -0.318576 13 1 0 3.924452 0.526595 -1.102355 14 1 0 0.054777 2.794141 0.536265 15 8 0 -1.511088 -1.105505 -1.726791 16 8 0 -1.565799 1.148274 -0.407082 17 16 0 -1.856026 -0.256698 -0.635389 18 1 0 -0.841503 1.604696 1.568201 19 1 0 -0.842890 -2.099346 1.247410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354124 0.000000 3 C 2.457196 1.460563 0.000000 4 C 2.848427 2.497297 1.459488 0.000000 5 C 2.429959 2.823784 2.503511 1.459083 0.000000 6 C 1.448379 2.437548 2.861100 2.456470 1.353848 7 H 4.604244 3.445932 2.162280 2.789794 4.227699 8 H 1.090012 2.136450 3.457244 3.937499 3.392256 9 H 2.134632 1.089435 2.183476 3.471412 3.913131 10 C 3.695997 2.460883 1.374029 2.473662 3.771594 11 C 4.214761 3.761746 2.462729 1.369749 2.456072 12 H 3.433143 3.913925 3.476035 2.182462 1.090307 13 H 2.180659 3.397173 3.947732 3.456291 2.137990 14 H 4.861781 4.633407 3.451840 2.151539 2.709678 15 O 4.443025 3.685418 3.262147 3.807393 4.563251 16 O 4.874186 4.207918 3.006492 2.646492 3.689992 17 S 4.678400 3.782408 2.824609 3.164682 4.251019 18 H 4.924230 4.220167 2.781318 2.170685 3.456276 19 H 4.044977 2.699334 2.146470 3.462260 4.641312 6 7 8 9 10 6 C 0.000000 7 H 4.931497 0.000000 8 H 2.179912 5.557742 0.000000 9 H 3.438045 3.706273 2.490946 0.000000 10 C 4.229147 1.082974 4.592741 2.664659 0.000000 11 C 3.692648 2.691417 5.303438 4.634606 2.884675 12 H 2.134731 4.932869 4.305067 5.003177 4.642277 13 H 1.087653 6.013176 2.463514 4.306749 5.314791 14 H 4.052906 3.716888 5.924570 5.577679 3.950390 15 O 4.844840 3.633701 5.129450 3.865251 3.054977 16 O 4.657393 2.768830 5.880849 4.840383 2.878525 17 S 4.883352 2.554537 5.565245 4.122634 2.349242 18 H 4.613460 2.100598 6.007311 4.924245 2.687294 19 H 4.869135 1.801093 4.762636 2.445675 1.081883 11 12 13 14 15 11 C 0.000000 12 H 2.659376 0.000000 13 H 4.590429 2.495243 0.000000 14 H 1.084034 2.461210 4.775063 0.000000 15 O 4.133668 5.266385 5.709533 4.772902 0.000000 16 O 2.077674 4.017628 5.568909 2.495005 2.612307 17 S 3.101686 4.860598 5.851969 3.785705 1.424996 18 H 1.083953 3.718355 5.568527 1.811902 4.318623 19 H 3.964843 5.587044 5.928281 5.025709 3.206256 16 17 18 19 16 O 0.000000 17 S 1.452688 0.000000 18 H 2.152827 3.057753 0.000000 19 H 3.715773 2.822539 3.717907 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.530876 -1.149081 -0.237559 2 6 0 1.451326 -1.395918 0.541734 3 6 0 0.498881 -0.343025 0.884530 4 6 0 0.751448 0.994181 0.357087 5 6 0 1.914216 1.186277 -0.503142 6 6 0 2.770099 0.173656 -0.776946 7 1 0 -1.240420 0.096199 2.091746 8 1 0 3.245734 -1.933684 -0.485558 9 1 0 1.256676 -2.389953 0.942825 10 6 0 -0.662252 -0.645146 1.554194 11 6 0 -0.153689 2.006235 0.537879 12 1 0 2.070784 2.186309 -0.908348 13 1 0 3.646304 0.316295 -1.405363 14 1 0 -0.099463 2.933936 -0.020296 15 8 0 -1.804328 -1.369205 -1.185202 16 8 0 -1.774419 1.128721 -0.421253 17 16 0 -2.067334 -0.288468 -0.294444 18 1 0 -0.894883 2.022543 1.328652 19 1 0 -0.882846 -1.655364 1.872422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6559906 0.8088095 0.6904595 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0663565943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\TS_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000262 -0.000405 0.001640 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.536296775311E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006254 -0.000019243 -0.000017884 2 6 0.000055516 0.000045001 -0.000060025 3 6 -0.000290290 -0.000101255 0.000197645 4 6 0.000089919 0.000073615 -0.000070498 5 6 -0.000077596 -0.000165546 0.000005713 6 6 0.000019193 0.000000659 0.000008747 7 1 -0.000075905 -0.000056459 0.000034219 8 1 0.000037725 -0.000017197 -0.000020330 9 1 -0.000016868 -0.000015607 -0.000014874 10 6 -0.000469922 0.000585547 -0.001301670 11 6 0.000137024 0.000514432 -0.000299081 12 1 -0.000021461 0.000001312 0.000018657 13 1 0.000045347 0.000000249 -0.000023694 14 1 0.000045110 -0.000173055 0.000181679 15 8 -0.000024577 -0.000315663 -0.000169036 16 8 -0.000235152 0.000024753 -0.000308604 17 16 0.001061402 -0.000151365 0.001468376 18 1 -0.000212219 -0.000169086 0.000322658 19 1 -0.000060991 -0.000061091 0.000048003 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468376 RMS 0.000342355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001501658 RMS 0.000199272 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 9 DE= -1.21D-05 DEPred=-9.71D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 3.5676D-01 1.0450D-01 Trust test= 1.24D+00 RLast= 3.48D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 1 0 -1 1 -1 0 Eigenvalues --- 0.00627 0.01577 0.01678 0.01864 0.01980 Eigenvalues --- 0.02027 0.02057 0.02104 0.02248 0.02392 Eigenvalues --- 0.02712 0.02890 0.03165 0.03828 0.05727 Eigenvalues --- 0.10938 0.15442 0.15915 0.15999 0.16000 Eigenvalues --- 0.16003 0.16039 0.16138 0.18619 0.20767 Eigenvalues --- 0.21994 0.22691 0.23196 0.24655 0.26242 Eigenvalues --- 0.32486 0.34774 0.34812 0.34923 0.35093 Eigenvalues --- 0.35173 0.35423 0.35514 0.35690 0.36737 Eigenvalues --- 0.39095 0.41428 0.47432 0.51669 0.53888 Eigenvalues --- 0.57575 0.74203 0.95502 1.055741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.37824641D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53787 -0.51965 -0.12951 0.11130 Iteration 1 RMS(Cart)= 0.00465774 RMS(Int)= 0.00001820 Iteration 2 RMS(Cart)= 0.00001927 RMS(Int)= 0.00000479 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000479 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55892 0.00000 -0.00005 0.00005 0.00000 2.55892 R2 2.73704 -0.00004 -0.00041 0.00041 0.00000 2.73704 R3 2.05982 0.00004 0.00005 0.00009 0.00014 2.05997 R4 2.76006 0.00010 -0.00017 0.00064 0.00047 2.76054 R5 2.05873 0.00002 -0.00009 0.00013 0.00003 2.05877 R6 2.75803 0.00019 0.00089 -0.00005 0.00084 2.75888 R7 2.59654 -0.00018 -0.00064 0.00023 -0.00040 2.59613 R8 2.75727 -0.00005 -0.00061 0.00063 0.00001 2.75728 R9 2.58845 0.00019 -0.00026 0.00051 0.00025 2.58870 R10 2.55840 0.00003 -0.00004 0.00009 0.00005 2.55846 R11 2.06038 0.00000 -0.00032 0.00021 -0.00011 2.06028 R12 2.05537 0.00005 0.00005 0.00013 0.00018 2.05554 R13 2.04652 0.00003 0.00007 0.00009 0.00016 2.04669 R14 4.43942 -0.00150 0.00000 0.00000 0.00000 4.43942 R15 2.04446 0.00008 -0.00003 0.00023 0.00019 2.04466 R16 2.04853 -0.00021 0.00008 -0.00052 -0.00043 2.04810 R17 3.92623 -0.00004 0.00000 0.00000 0.00000 3.92623 R18 2.04837 0.00031 -0.00023 0.00086 0.00064 2.04901 R19 2.69285 0.00031 0.00041 0.00011 0.00053 2.69338 R20 2.74518 -0.00010 0.00039 -0.00021 0.00018 2.74537 R21 4.06825 0.00016 0.00204 0.00154 0.00357 4.07183 A1 2.10885 -0.00004 -0.00002 -0.00012 -0.00015 2.10870 A2 2.12066 0.00004 0.00028 -0.00006 0.00021 2.12087 A3 2.05366 0.00001 -0.00026 0.00019 -0.00007 2.05360 A4 2.12180 0.00009 0.00007 0.00030 0.00037 2.12217 A5 2.11840 -0.00004 0.00014 -0.00029 -0.00015 2.11825 A6 2.04298 -0.00005 -0.00021 -0.00001 -0.00022 2.04276 A7 2.05197 -0.00006 -0.00015 -0.00013 -0.00028 2.05168 A8 2.10244 -0.00013 -0.00047 0.00008 -0.00039 2.10205 A9 2.12213 0.00019 0.00066 -0.00010 0.00055 2.12269 A10 2.06190 -0.00009 -0.00011 -0.00016 -0.00027 2.06163 A11 2.11169 0.00012 -0.00005 -0.00006 -0.00012 2.11157 A12 2.10267 -0.00002 0.00025 0.00014 0.00040 2.10307 A13 2.12300 0.00013 0.00012 0.00035 0.00047 2.12347 A14 2.04238 -0.00010 -0.00045 -0.00001 -0.00046 2.04193 A15 2.11775 -0.00004 0.00032 -0.00033 -0.00001 2.11774 A16 2.09826 -0.00002 0.00015 -0.00020 -0.00005 2.09821 A17 2.05781 0.00000 -0.00035 0.00024 -0.00011 2.05770 A18 2.12709 0.00002 0.00021 -0.00005 0.00016 2.12725 A19 2.14427 0.00009 0.00021 0.00031 0.00051 2.14478 A20 2.11879 0.00002 -0.00004 0.00027 0.00024 2.11903 A21 1.96529 -0.00011 0.00038 -0.00072 -0.00034 1.96495 A22 2.13092 0.00004 0.00097 -0.00016 0.00081 2.13173 A23 1.71376 -0.00026 -0.00150 -0.00081 -0.00233 1.71144 A24 2.16428 -0.00006 -0.00078 -0.00004 -0.00082 2.16347 A25 1.73429 0.00020 0.00184 0.00097 0.00282 1.73712 A26 1.97901 0.00002 -0.00040 0.00010 -0.00030 1.97870 A27 2.12825 -0.00041 0.00032 -0.00077 -0.00046 2.12779 A28 2.00035 -0.00039 -0.00275 -0.00252 -0.00527 1.99508 A29 2.27588 0.00048 0.00112 0.00117 0.00229 2.27817 D1 -0.01484 0.00000 0.00003 -0.00028 -0.00025 -0.01508 D2 3.12935 0.00000 -0.00099 0.00044 -0.00055 3.12880 D3 3.13212 0.00000 0.00022 -0.00051 -0.00030 3.13182 D4 -0.00688 0.00000 -0.00080 0.00021 -0.00060 -0.00748 D5 0.00375 -0.00002 -0.00076 -0.00106 -0.00182 0.00193 D6 -3.13094 0.00000 -0.00117 -0.00013 -0.00129 -3.13223 D7 3.14018 -0.00001 -0.00094 -0.00084 -0.00177 3.13841 D8 0.00549 0.00000 -0.00135 0.00010 -0.00125 0.00425 D9 -0.00126 0.00002 0.00154 0.00206 0.00361 0.00234 D10 3.01862 0.00001 0.00193 0.00067 0.00260 3.02122 D11 3.13784 0.00002 0.00252 0.00137 0.00390 -3.14144 D12 -0.12546 0.00002 0.00291 -0.00002 0.00289 -0.12257 D13 0.02705 -0.00003 -0.00236 -0.00253 -0.00489 0.02216 D14 3.04299 -0.00005 -0.00158 -0.00319 -0.00477 3.03822 D15 -2.99138 0.00000 -0.00267 -0.00113 -0.00380 -2.99517 D16 0.02456 -0.00002 -0.00189 -0.00179 -0.00368 0.02088 D17 2.80342 0.00001 0.00252 0.00005 0.00257 2.80599 D18 0.03757 0.00002 0.00062 0.00066 0.00128 0.03885 D19 -0.46485 -0.00001 0.00286 -0.00140 0.00146 -0.46340 D20 3.05248 -0.00001 0.00096 -0.00079 0.00017 3.05265 D21 -0.03898 0.00001 0.00174 0.00131 0.00305 -0.03593 D22 3.11412 0.00001 0.00230 0.00059 0.00288 3.11700 D23 -3.05559 0.00002 0.00098 0.00198 0.00297 -3.05262 D24 0.09751 0.00002 0.00154 0.00126 0.00280 0.10031 D25 -2.90057 -0.00002 -0.00219 -0.00137 -0.00355 -2.90412 D26 -1.04141 0.00006 -0.00065 -0.00079 -0.00144 -1.04285 D27 0.39420 -0.00005 -0.00039 -0.00054 -0.00092 0.39327 D28 0.11244 -0.00005 -0.00142 -0.00207 -0.00348 0.10896 D29 1.97160 0.00003 0.00012 -0.00149 -0.00137 1.97023 D30 -2.87598 -0.00008 0.00039 -0.00124 -0.00085 -2.87683 D31 0.02373 0.00001 -0.00016 0.00051 0.00035 0.02408 D32 -3.12505 0.00000 0.00027 -0.00047 -0.00020 -3.12525 D33 -3.12986 0.00001 -0.00074 0.00126 0.00052 -3.12934 D34 0.00455 0.00000 -0.00032 0.00029 -0.00003 0.00452 D35 0.68322 0.00003 0.00621 0.00410 0.01031 0.69353 D36 2.85781 0.00005 0.00731 0.00397 0.01128 2.86909 D37 -1.76079 -0.00004 -0.00619 -0.00405 -0.01026 -1.77105 D38 -2.33215 0.00000 -0.00469 -0.00315 -0.00782 -2.33997 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.021545 0.001800 NO RMS Displacement 0.004657 0.001200 NO Predicted change in Energy=-4.015635D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727819 -1.155997 -0.402514 2 6 0 1.589155 -1.564081 0.206225 3 6 0 0.604145 -0.608426 0.706677 4 6 0 0.888384 0.811994 0.524952 5 6 0 2.118082 1.184339 -0.166527 6 6 0 3.001715 0.252977 -0.596342 7 1 0 -1.231646 -0.441592 1.837275 8 1 0 3.466268 -1.869990 -0.767477 9 1 0 1.368610 -2.621770 0.346088 10 6 0 -0.604697 -1.044740 1.192166 11 6 0 -0.038095 1.764748 0.857329 12 1 0 2.300457 2.249202 -0.312996 13 1 0 3.926609 0.527233 -1.098884 14 1 0 0.055528 2.796188 0.537954 15 8 0 -1.516722 -1.116906 -1.720560 16 8 0 -1.560052 1.147443 -0.415193 17 16 0 -1.854972 -0.258077 -0.634555 18 1 0 -0.844028 1.605028 1.564893 19 1 0 -0.842187 -2.098796 1.249260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354124 0.000000 3 C 2.457668 1.460812 0.000000 4 C 2.848983 2.497679 1.459935 0.000000 5 C 2.429947 2.823565 2.503697 1.459089 0.000000 6 C 1.448377 2.437445 2.861505 2.456820 1.353876 7 H 4.604823 3.446335 2.162456 2.790734 4.228422 8 H 1.090087 2.136640 3.457806 3.938134 3.392296 9 H 2.134560 1.089453 2.183572 3.471793 3.912921 10 C 3.696085 2.460646 1.373815 2.474253 3.772051 11 C 4.215239 3.762045 2.463153 1.369882 2.456472 12 H 3.433079 3.913651 3.476096 2.182126 1.090251 13 H 2.180662 3.397144 3.948232 3.456695 2.138188 14 H 4.862652 4.634005 3.452657 2.151939 2.710808 15 O 4.444649 3.682247 3.263144 3.814120 4.574118 16 O 4.867426 4.201908 3.004233 2.644094 3.686715 17 S 4.675690 3.778170 2.822925 3.164729 4.252620 18 H 4.924636 4.220143 2.780848 2.170630 3.456717 19 H 4.045018 2.699123 2.146503 3.462975 4.641834 6 7 8 9 10 6 C 0.000000 7 H 4.932166 0.000000 8 H 2.179928 5.558368 0.000000 9 H 3.437932 3.706501 2.491058 0.000000 10 C 4.229543 1.083060 4.592819 2.663984 0.000000 11 C 3.693109 2.693101 5.303949 4.634839 2.885546 12 H 2.134703 4.933537 4.305044 5.002909 4.642789 13 H 1.087747 6.013921 2.463416 4.306683 5.315330 14 H 4.053956 3.718638 5.925412 5.578106 3.951787 15 O 4.853526 3.632562 5.128908 3.854970 3.053026 16 O 4.652160 2.776057 5.873065 4.833589 2.881314 17 S 4.883650 2.555809 5.561612 4.115846 2.349242 18 H 4.613969 2.100735 6.007857 4.924132 2.686536 19 H 4.869565 1.801046 4.762600 2.444759 1.081986 11 12 13 14 15 11 C 0.000000 12 H 2.659546 0.000000 13 H 4.590979 2.495429 0.000000 14 H 1.083805 2.462319 4.776260 0.000000 15 O 4.139539 5.280415 5.720098 4.783844 0.000000 16 O 2.077674 4.015949 5.563770 2.497388 2.614027 17 S 3.101384 4.863892 5.853118 3.788578 1.425274 18 H 1.084291 3.718766 5.569230 1.811814 4.319218 19 H 3.965746 5.587660 5.928846 5.027197 3.199833 16 17 18 19 16 O 0.000000 17 S 1.452785 0.000000 18 H 2.154719 3.054626 0.000000 19 H 3.718037 2.821833 3.717248 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.526478 -1.154660 -0.239235 2 6 0 1.445426 -1.398654 0.538868 3 6 0 0.497331 -0.342456 0.884604 4 6 0 0.753885 0.994496 0.357207 5 6 0 1.919111 1.183622 -0.500359 6 6 0 2.771818 0.168480 -0.774872 7 1 0 -1.240029 0.101043 2.093367 8 1 0 3.238077 -1.941738 -0.489087 9 1 0 1.245902 -2.393044 0.936722 10 6 0 -0.663613 -0.641568 1.555507 11 6 0 -0.149752 2.008453 0.535844 12 1 0 2.079992 2.183891 -0.903131 13 1 0 3.649719 0.309132 -1.401531 14 1 0 -0.091334 2.937305 -0.019543 15 8 0 -1.812667 -1.373517 -1.176689 16 8 0 -1.766562 1.131210 -0.430125 17 16 0 -2.067038 -0.283643 -0.294149 18 1 0 -0.893096 2.025209 1.325049 19 1 0 -0.886895 -1.651326 1.873671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6552494 0.8093483 0.6901517 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0541249714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\TS_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000685 0.000036 0.001118 Ang= 0.15 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) = -0.536845110815E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037384 -0.000018733 0.000025714 2 6 0.000030393 0.000106341 0.000013293 3 6 -0.000042233 0.000101131 -0.000049583 4 6 -0.000011394 -0.000112717 0.000047996 5 6 -0.000073611 -0.000152348 0.000009743 6 6 -0.000021130 0.000043232 -0.000008653 7 1 -0.000013597 -0.000064707 0.000008077 8 1 -0.000008160 -0.000001689 -0.000004710 9 1 -0.000009037 -0.000015571 0.000007266 10 6 -0.000639148 0.000629245 -0.001224711 11 6 0.000304503 0.000195899 -0.000049941 12 1 0.000002544 0.000036178 -0.000002106 13 1 -0.000000385 0.000006773 0.000010099 14 1 0.000026484 -0.000155517 0.000032267 15 8 -0.000067852 -0.000024094 0.000075283 16 8 -0.000345662 -0.000233991 -0.000287660 17 16 0.001080962 -0.000172312 0.001189475 18 1 -0.000135927 -0.000128593 0.000160460 19 1 -0.000039368 -0.000038525 0.000047690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224711 RMS 0.000310425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001439535 RMS 0.000173174 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 9 10 DE= -5.48D-06 DEPred=-4.02D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 3.5676D-01 7.7570D-02 Trust test= 1.37D+00 RLast= 2.59D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 1 1 0 -1 1 -1 0 Eigenvalues --- 0.00598 0.01574 0.01672 0.01860 0.01969 Eigenvalues --- 0.02027 0.02045 0.02105 0.02248 0.02391 Eigenvalues --- 0.02654 0.02949 0.03125 0.03680 0.05636 Eigenvalues --- 0.11006 0.14124 0.15878 0.15996 0.16000 Eigenvalues --- 0.16003 0.16012 0.16172 0.17968 0.20750 Eigenvalues --- 0.21826 0.22009 0.22968 0.24534 0.26101 Eigenvalues --- 0.32527 0.34799 0.34836 0.34925 0.35121 Eigenvalues --- 0.35260 0.35408 0.35589 0.35696 0.36791 Eigenvalues --- 0.39552 0.42080 0.47976 0.51666 0.53483 Eigenvalues --- 0.57487 0.76236 0.97468 1.070881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.84499974D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28410 -0.23492 -0.12533 0.05705 0.01910 Iteration 1 RMS(Cart)= 0.00129365 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55892 -0.00006 0.00005 -0.00024 -0.00019 2.55874 R2 2.73704 -0.00002 -0.00004 0.00002 -0.00002 2.73701 R3 2.05997 0.00000 0.00008 -0.00008 -0.00001 2.05996 R4 2.76054 -0.00006 0.00018 -0.00030 -0.00012 2.76041 R5 2.05877 0.00002 0.00003 0.00002 0.00005 2.05882 R6 2.75888 -0.00020 0.00029 -0.00050 -0.00020 2.75867 R7 2.59613 -0.00010 -0.00019 -0.00010 -0.00029 2.59585 R8 2.75728 -0.00010 -0.00008 -0.00020 -0.00027 2.75700 R9 2.58870 -0.00009 0.00008 -0.00021 -0.00013 2.58858 R10 2.55846 -0.00006 0.00007 -0.00024 -0.00017 2.55828 R11 2.06028 0.00004 -0.00003 0.00011 0.00008 2.06035 R12 2.05554 0.00000 0.00008 -0.00008 0.00000 2.05554 R13 2.04669 -0.00002 0.00004 -0.00007 -0.00003 2.04666 R14 4.43942 -0.00144 0.00000 0.00000 0.00000 4.43942 R15 2.04466 0.00005 0.00012 0.00007 0.00019 2.04484 R16 2.04810 -0.00016 -0.00028 -0.00023 -0.00051 2.04758 R17 3.92623 0.00009 0.00000 0.00000 0.00000 3.92624 R18 2.04901 0.00018 0.00038 0.00025 0.00063 2.04964 R19 2.69338 -0.00006 0.00021 -0.00013 0.00008 2.69346 R20 2.74537 -0.00035 0.00000 -0.00034 -0.00034 2.74503 R21 4.07183 0.00008 0.00180 0.00014 0.00193 4.07376 A1 2.10870 -0.00003 -0.00009 -0.00001 -0.00010 2.10861 A2 2.12087 0.00001 0.00013 -0.00009 0.00003 2.12091 A3 2.05360 0.00002 -0.00003 0.00010 0.00007 2.05366 A4 2.12217 0.00002 0.00018 -0.00005 0.00014 2.12231 A5 2.11825 0.00000 -0.00006 0.00006 0.00000 2.11825 A6 2.04276 -0.00002 -0.00013 -0.00001 -0.00014 2.04263 A7 2.05168 0.00000 -0.00014 0.00009 -0.00005 2.05163 A8 2.10205 0.00000 -0.00016 0.00007 -0.00009 2.10196 A9 2.12269 -0.00001 0.00028 -0.00009 0.00019 2.12288 A10 2.06163 0.00001 -0.00013 0.00006 -0.00007 2.06156 A11 2.11157 -0.00003 -0.00007 0.00003 -0.00004 2.11153 A12 2.10307 0.00002 0.00022 -0.00011 0.00010 2.10317 A13 2.12347 0.00003 0.00025 -0.00004 0.00021 2.12367 A14 2.04193 -0.00002 -0.00024 0.00007 -0.00017 2.04175 A15 2.11774 -0.00001 -0.00001 -0.00003 -0.00004 2.11770 A16 2.09821 -0.00004 -0.00006 -0.00006 -0.00012 2.09809 A17 2.05770 0.00003 -0.00004 0.00014 0.00009 2.05780 A18 2.12725 0.00001 0.00010 -0.00008 0.00003 2.12728 A19 2.14478 0.00005 0.00034 0.00008 0.00042 2.14520 A20 2.11903 0.00002 0.00006 0.00009 0.00015 2.11918 A21 1.96495 -0.00007 -0.00027 -0.00036 -0.00064 1.96431 A22 2.13173 0.00000 0.00046 -0.00022 0.00024 2.13197 A23 1.71144 -0.00009 -0.00064 -0.00002 -0.00066 1.71078 A24 2.16347 -0.00003 -0.00056 -0.00018 -0.00074 2.16273 A25 1.73712 0.00008 0.00070 0.00000 0.00070 1.73781 A26 1.97870 0.00004 -0.00004 0.00041 0.00037 1.97907 A27 2.12779 -0.00033 -0.00051 -0.00071 -0.00121 2.12657 A28 1.99508 -0.00029 -0.00146 -0.00132 -0.00277 1.99231 A29 2.27817 0.00023 0.00119 0.00043 0.00163 2.27980 D1 -0.01508 0.00000 0.00009 0.00006 0.00015 -0.01493 D2 3.12880 -0.00001 -0.00032 0.00002 -0.00030 3.12850 D3 3.13182 0.00001 0.00010 0.00028 0.00038 3.13220 D4 -0.00748 0.00000 -0.00031 0.00024 -0.00007 -0.00756 D5 0.00193 0.00001 -0.00041 0.00028 -0.00012 0.00181 D6 -3.13223 0.00000 -0.00042 -0.00015 -0.00057 -3.13280 D7 3.13841 0.00000 -0.00041 0.00007 -0.00034 3.13807 D8 0.00425 -0.00001 -0.00042 -0.00036 -0.00078 0.00347 D9 0.00234 -0.00001 0.00055 -0.00045 0.00010 0.00245 D10 3.02122 -0.00001 0.00036 0.00018 0.00054 3.02176 D11 -3.14144 -0.00001 0.00094 -0.00040 0.00054 -3.14091 D12 -0.12257 0.00000 0.00075 0.00022 0.00097 -0.12160 D13 0.02216 0.00002 -0.00087 0.00050 -0.00038 0.02179 D14 3.03822 0.00000 -0.00069 0.00028 -0.00041 3.03780 D15 -2.99517 0.00002 -0.00064 -0.00015 -0.00079 -2.99597 D16 0.02088 0.00000 -0.00046 -0.00037 -0.00083 0.02005 D17 2.80599 -0.00001 0.00094 -0.00066 0.00028 2.80627 D18 0.03885 0.00001 0.00057 0.00006 0.00063 0.03948 D19 -0.46340 -0.00001 0.00071 0.00000 0.00071 -0.46269 D20 3.05265 0.00002 0.00034 0.00072 0.00106 3.05371 D21 -0.03593 -0.00002 0.00059 -0.00018 0.00041 -0.03552 D22 3.11700 -0.00001 0.00076 -0.00016 0.00060 3.11760 D23 -3.05262 0.00001 0.00043 0.00003 0.00046 -3.05216 D24 0.10031 0.00001 0.00060 0.00005 0.00065 0.10096 D25 -2.90412 0.00003 -0.00128 -0.00044 -0.00172 -2.90584 D26 -1.04285 0.00006 -0.00071 -0.00053 -0.00125 -1.04410 D27 0.39327 -0.00004 -0.00013 -0.00052 -0.00064 0.39263 D28 0.10896 0.00001 -0.00112 -0.00065 -0.00177 0.10719 D29 1.97023 0.00004 -0.00055 -0.00074 -0.00130 1.96894 D30 -2.87683 -0.00006 0.00003 -0.00073 -0.00069 -2.87752 D31 0.02408 0.00000 0.00005 -0.00022 -0.00017 0.02391 D32 -3.12525 0.00001 0.00006 0.00023 0.00029 -3.12495 D33 -3.12934 0.00000 -0.00013 -0.00023 -0.00036 -3.12970 D34 0.00452 0.00000 -0.00012 0.00022 0.00010 0.00461 D35 0.69353 -0.00003 0.00185 0.00135 0.00320 0.69673 D36 2.86909 -0.00003 0.00235 0.00111 0.00346 2.87254 D37 -1.77105 -0.00004 -0.00121 -0.00243 -0.00363 -1.77468 D38 -2.33997 0.00000 -0.00055 -0.00199 -0.00255 -2.34252 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.005830 0.001800 NO RMS Displacement 0.001294 0.001200 NO Predicted change in Energy=-1.054349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727429 -1.155811 -0.402920 2 6 0 1.588793 -1.563724 0.205767 3 6 0 0.603945 -0.608137 0.706481 4 6 0 0.888288 0.812175 0.524938 5 6 0 2.118074 1.184369 -0.166159 6 6 0 3.001581 0.253165 -0.596285 7 1 0 -1.231704 -0.441726 1.837551 8 1 0 3.465558 -1.869880 -0.768367 9 1 0 1.367827 -2.621424 0.345089 10 6 0 -0.604493 -1.044572 1.192438 11 6 0 -0.038224 1.764868 0.857119 12 1 0 2.300733 2.249319 -0.311949 13 1 0 3.926708 0.527528 -1.098338 14 1 0 0.056067 2.796464 0.539365 15 8 0 -1.517961 -1.119991 -1.718665 16 8 0 -1.558126 1.148199 -0.418165 17 16 0 -1.853710 -0.257420 -0.634797 18 1 0 -0.844690 1.604119 1.564351 19 1 0 -0.841722 -2.098744 1.250319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354025 0.000000 3 C 2.457621 1.460748 0.000000 4 C 2.848917 2.497493 1.459827 0.000000 5 C 2.429777 2.823204 2.503431 1.458944 0.000000 6 C 1.448366 2.437281 2.861415 2.456753 1.353784 7 H 4.604820 3.446274 2.162549 2.790983 4.228481 8 H 1.090083 2.136566 3.457745 3.938068 3.392168 9 H 2.134493 1.089480 2.183447 3.471586 3.912584 10 C 3.695842 2.460395 1.373664 2.474159 3.771782 11 C 4.215081 3.761778 2.462971 1.369815 2.456359 12 H 3.432967 3.913334 3.475823 2.181917 1.090292 13 H 2.180713 3.397038 3.948146 3.456594 2.138119 14 H 4.862567 4.633765 3.452449 2.151790 2.710809 15 O 4.444751 3.681340 3.262792 3.815371 4.576146 16 O 4.865664 4.200824 3.004014 2.643350 3.685006 17 S 4.674153 3.776745 2.821719 3.163475 4.251288 18 H 4.924166 4.219339 2.780029 2.170430 3.456708 19 H 4.044893 2.699026 2.146538 3.463028 4.641728 6 7 8 9 10 6 C 0.000000 7 H 4.932254 0.000000 8 H 2.179956 5.558300 0.000000 9 H 3.437819 3.706223 2.491000 0.000000 10 C 4.229352 1.083046 4.592517 2.663552 0.000000 11 C 3.692972 2.693454 5.303781 4.634513 2.885490 12 H 2.134635 4.933577 4.304990 5.002615 4.642547 13 H 1.087747 6.013993 2.463555 4.306653 5.315161 14 H 4.053902 3.718805 5.925332 5.577810 3.951759 15 O 4.855055 3.631620 5.128437 3.852422 3.051988 16 O 4.650133 2.778969 5.871018 4.832579 2.883002 17 S 4.882215 2.556045 5.559899 4.114242 2.349242 18 H 4.613807 2.099976 6.007369 4.923113 2.685438 19 H 4.869538 1.800733 4.762366 2.444328 1.082085 11 12 13 14 15 11 C 0.000000 12 H 2.659349 0.000000 13 H 4.590807 2.495349 0.000000 14 H 1.083535 2.462241 4.776191 0.000000 15 O 4.140857 5.283326 5.722198 4.786950 0.000000 16 O 2.077674 4.014292 5.561589 2.497852 2.614881 17 S 3.100234 4.862856 5.851858 3.788419 1.425316 18 H 1.084622 3.718934 5.569129 1.812083 4.318827 19 H 3.965818 5.587608 5.928863 5.027380 3.198456 16 17 18 19 16 O 0.000000 17 S 1.452606 0.000000 18 H 2.155743 3.052819 0.000000 19 H 3.720177 2.822810 3.716157 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.525435 -1.155376 -0.239954 2 6 0 1.444358 -1.399068 0.538037 3 6 0 0.496844 -0.342644 0.884407 4 6 0 0.753971 0.994315 0.357604 5 6 0 1.919340 1.183228 -0.499568 6 6 0 2.771515 0.167947 -0.774768 7 1 0 -1.240108 0.100801 2.093942 8 1 0 3.236379 -1.942814 -0.490513 9 1 0 1.244033 -2.393639 0.935108 10 6 0 -0.663730 -0.641560 1.555726 11 6 0 -0.149341 2.008437 0.536428 12 1 0 2.080897 2.183802 -0.901424 13 1 0 3.649706 0.308693 -1.400999 14 1 0 -0.089820 2.937958 -0.017193 15 8 0 -1.814469 -1.375026 -1.174193 16 8 0 -1.764703 1.132034 -0.432722 17 16 0 -2.066115 -0.282213 -0.294442 18 1 0 -0.893188 2.024145 1.325636 19 1 0 -0.887032 -1.651272 1.874359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6550488 0.8097402 0.6902986 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0680411335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\TS_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 -0.000001 0.000179 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.536982772536E-02 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039855 -0.000013516 -0.000040941 2 6 -0.000027992 -0.000012631 0.000011644 3 6 0.000031870 0.000071636 -0.000016229 4 6 -0.000026628 -0.000103346 0.000045723 5 6 -0.000021298 0.000012336 0.000001929 6 6 0.000067123 -0.000002705 -0.000012180 7 1 -0.000008019 -0.000033657 0.000003051 8 1 0.000002577 -0.000000942 0.000002202 9 1 0.000003631 -0.000019991 0.000016197 10 6 -0.000760709 0.000572827 -0.001114277 11 6 0.000199591 0.000105827 0.000164306 12 1 0.000005195 0.000031644 -0.000017495 13 1 -0.000004983 0.000000400 -0.000005174 14 1 -0.000001903 -0.000055517 -0.000030746 15 8 -0.000067533 0.000091576 0.000138294 16 8 -0.000301770 -0.000227344 -0.000246181 17 16 0.000959787 -0.000349955 0.001063947 18 1 -0.000051895 -0.000059511 0.000042041 19 1 -0.000036899 -0.000007130 -0.000006110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114277 RMS 0.000286662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001393079 RMS 0.000160503 Search for a local minimum. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 9 10 11 DE= -1.38D-06 DEPred=-1.05D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 8.90D-03 DXNew= 3.5676D-01 2.6698D-02 Trust test= 1.31D+00 RLast= 8.90D-03 DXMaxT set to 2.12D-01 ITU= 1 1 1 1 1 1 0 -1 1 -1 0 Eigenvalues --- 0.00576 0.01554 0.01635 0.01833 0.01944 Eigenvalues --- 0.02027 0.02050 0.02109 0.02249 0.02393 Eigenvalues --- 0.02719 0.03034 0.03198 0.03803 0.05832 Eigenvalues --- 0.10392 0.11536 0.15870 0.15985 0.16000 Eigenvalues --- 0.16003 0.16015 0.16169 0.17387 0.20068 Eigenvalues --- 0.21999 0.22628 0.22932 0.24448 0.26908 Eigenvalues --- 0.32603 0.34770 0.34833 0.34904 0.35123 Eigenvalues --- 0.35282 0.35430 0.35676 0.35697 0.36172 Eigenvalues --- 0.37936 0.41442 0.48489 0.51664 0.53650 Eigenvalues --- 0.61467 0.75078 0.93558 1.089331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.61058694D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29173 -0.19892 -0.20318 0.10331 0.00706 Iteration 1 RMS(Cart)= 0.00054958 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000122 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00007 -0.00006 0.00015 0.00010 2.55883 R2 2.73701 0.00004 0.00002 0.00006 0.00007 2.73709 R3 2.05996 0.00000 0.00001 0.00000 0.00000 2.05996 R4 2.76041 0.00003 0.00001 0.00007 0.00008 2.76049 R5 2.05882 0.00002 0.00003 0.00004 0.00008 2.05890 R6 2.75867 -0.00013 -0.00015 -0.00002 -0.00017 2.75850 R7 2.59585 0.00002 -0.00009 0.00004 -0.00005 2.59580 R8 2.75700 0.00004 -0.00006 0.00011 0.00005 2.75705 R9 2.58858 0.00000 0.00001 0.00006 0.00008 2.58865 R10 2.55828 0.00006 -0.00005 0.00014 0.00009 2.55837 R11 2.06035 0.00003 0.00006 0.00005 0.00011 2.06047 R12 2.05554 0.00000 0.00001 -0.00002 -0.00001 2.05554 R13 2.04666 -0.00001 -0.00001 -0.00003 -0.00004 2.04662 R14 4.43942 -0.00139 0.00000 0.00000 0.00000 4.43942 R15 2.04484 0.00001 0.00009 0.00000 0.00010 2.04494 R16 2.04758 -0.00004 -0.00028 0.00001 -0.00027 2.04731 R17 3.92624 0.00017 0.00000 0.00000 0.00000 3.92624 R18 2.04964 0.00005 0.00037 0.00000 0.00037 2.05001 R19 2.69346 -0.00018 0.00002 -0.00017 -0.00015 2.69331 R20 2.74503 -0.00025 -0.00017 -0.00022 -0.00040 2.74463 R21 4.07376 0.00003 0.00085 -0.00006 0.00080 4.07456 A1 2.10861 -0.00001 -0.00006 0.00001 -0.00005 2.10856 A2 2.12091 0.00001 0.00001 0.00003 0.00004 2.12095 A3 2.05366 0.00001 0.00005 -0.00004 0.00001 2.05367 A4 2.12231 -0.00001 0.00008 -0.00005 0.00003 2.12234 A5 2.11825 0.00001 -0.00004 0.00004 0.00001 2.11826 A6 2.04263 0.00001 -0.00005 0.00001 -0.00004 2.04259 A7 2.05163 0.00003 -0.00002 0.00005 0.00003 2.05166 A8 2.10196 0.00008 0.00000 0.00012 0.00012 2.10208 A9 2.12288 -0.00011 0.00001 -0.00018 -0.00017 2.12271 A10 2.06156 0.00003 -0.00005 0.00002 -0.00002 2.06154 A11 2.11153 -0.00012 -0.00003 -0.00005 -0.00008 2.11145 A12 2.10317 0.00008 0.00005 0.00002 0.00007 2.10324 A13 2.12367 -0.00001 0.00013 -0.00005 0.00008 2.12375 A14 2.04175 0.00001 -0.00007 0.00003 -0.00004 2.04172 A15 2.11770 0.00000 -0.00006 0.00002 -0.00004 2.11766 A16 2.09809 -0.00002 -0.00008 0.00001 -0.00007 2.09802 A17 2.05780 0.00001 0.00007 -0.00004 0.00003 2.05783 A18 2.12728 0.00001 0.00001 0.00003 0.00004 2.12731 A19 2.14520 0.00003 0.00024 0.00017 0.00042 2.14561 A20 2.11918 0.00002 0.00009 0.00017 0.00026 2.11944 A21 1.96431 -0.00004 -0.00035 -0.00005 -0.00040 1.96391 A22 2.13197 0.00000 0.00004 -0.00004 0.00000 2.13196 A23 1.71078 -0.00006 -0.00010 0.00011 0.00001 1.71078 A24 2.16273 0.00000 -0.00026 -0.00015 -0.00040 2.16232 A25 1.73781 0.00006 0.00004 -0.00032 -0.00029 1.73752 A26 1.97907 0.00001 0.00017 0.00022 0.00039 1.97947 A27 2.12657 -0.00021 -0.00053 -0.00045 -0.00097 2.12560 A28 1.99231 -0.00017 -0.00079 -0.00064 -0.00143 1.99088 A29 2.27980 0.00007 0.00073 0.00016 0.00089 2.28069 D1 -0.01493 -0.00001 0.00006 0.00011 0.00017 -0.01476 D2 3.12850 -0.00001 0.00005 0.00020 0.00025 3.12874 D3 3.13220 0.00000 0.00005 -0.00002 0.00003 3.13223 D4 -0.00756 0.00000 0.00004 0.00007 0.00011 -0.00745 D5 0.00181 0.00000 -0.00008 -0.00001 -0.00009 0.00172 D6 -3.13280 0.00001 0.00000 0.00009 0.00009 -3.13271 D7 3.13807 0.00000 -0.00008 0.00012 0.00004 3.13811 D8 0.00347 0.00001 0.00000 0.00021 0.00022 0.00368 D9 0.00245 -0.00001 -0.00002 -0.00021 -0.00022 0.00223 D10 3.02176 -0.00004 -0.00018 -0.00023 -0.00041 3.02134 D11 -3.14091 0.00000 0.00000 -0.00029 -0.00030 -3.14120 D12 -0.12160 -0.00004 -0.00017 -0.00032 -0.00049 -0.12208 D13 0.02179 0.00002 -0.00001 0.00020 0.00019 0.02198 D14 3.03780 0.00000 -0.00026 0.00015 -0.00010 3.03770 D15 -2.99597 0.00004 0.00016 0.00021 0.00036 -2.99561 D16 0.02005 0.00002 -0.00009 0.00016 0.00007 0.02012 D17 2.80627 0.00001 -0.00008 0.00025 0.00017 2.80644 D18 0.03948 -0.00001 0.00006 -0.00071 -0.00065 0.03883 D19 -0.46269 -0.00002 -0.00025 0.00024 -0.00001 -0.46270 D20 3.05371 -0.00003 -0.00011 -0.00072 -0.00083 3.05288 D21 -0.03552 -0.00002 -0.00001 -0.00011 -0.00012 -0.03564 D22 3.11760 -0.00002 -0.00010 -0.00021 -0.00031 3.11729 D23 -3.05216 0.00001 0.00024 -0.00006 0.00018 -3.05198 D24 0.10096 0.00001 0.00015 -0.00016 -0.00001 0.10095 D25 -2.90584 0.00006 -0.00042 -0.00006 -0.00048 -2.90633 D26 -1.04410 0.00010 -0.00044 -0.00039 -0.00083 -1.04493 D27 0.39263 -0.00002 -0.00006 -0.00037 -0.00043 0.39220 D28 0.10719 0.00004 -0.00068 -0.00011 -0.00079 0.10640 D29 1.96894 0.00008 -0.00069 -0.00044 -0.00114 1.96780 D30 -2.87752 -0.00005 -0.00032 -0.00042 -0.00073 -2.87826 D31 0.02391 0.00001 0.00006 0.00001 0.00006 0.02398 D32 -3.12495 0.00000 -0.00002 -0.00009 -0.00012 -3.12507 D33 -3.12970 0.00001 0.00015 0.00011 0.00026 -3.12944 D34 0.00461 0.00000 0.00007 0.00001 0.00008 0.00469 D35 0.69673 -0.00002 0.00049 0.00041 0.00091 0.69764 D36 2.87254 -0.00002 0.00052 0.00031 0.00082 2.87337 D37 -1.77468 -0.00004 0.00012 -0.00155 -0.00142 -1.77610 D38 -2.34252 0.00001 0.00038 -0.00133 -0.00095 -2.34347 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001937 0.001800 NO RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-3.551148D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727445 -1.155839 -0.403053 2 6 0 1.588919 -1.563729 0.205969 3 6 0 0.604060 -0.608124 0.706748 4 6 0 0.888316 0.812111 0.525195 5 6 0 2.117952 1.184325 -0.166213 6 6 0 3.001510 0.253181 -0.596515 7 1 0 -1.231956 -0.441768 1.837611 8 1 0 3.465553 -1.869895 -0.768572 9 1 0 1.368066 -2.621454 0.345600 10 6 0 -0.604449 -1.044388 1.192607 11 6 0 -0.038355 1.764712 0.857366 12 1 0 2.300406 2.249335 -0.312277 13 1 0 3.926447 0.527594 -1.098885 14 1 0 0.056032 2.796278 0.540035 15 8 0 -1.517899 -1.120549 -1.718064 16 8 0 -1.557534 1.148896 -0.419190 17 16 0 -1.852741 -0.256707 -0.635032 18 1 0 -0.845057 1.603293 1.564478 19 1 0 -0.842341 -2.098493 1.249963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354076 0.000000 3 C 2.457725 1.460790 0.000000 4 C 2.849012 2.497472 1.459737 0.000000 5 C 2.429802 2.823153 2.503358 1.458970 0.000000 6 C 1.448405 2.437325 2.861487 2.456873 1.353832 7 H 4.605142 3.446504 2.162749 2.791094 4.228638 8 H 1.090085 2.136638 3.457857 3.938165 3.392215 9 H 2.134577 1.089521 2.183490 3.471568 3.912574 10 C 3.695953 2.460494 1.373637 2.473939 3.771607 11 C 4.215201 3.761762 2.462871 1.369855 2.456466 12 H 3.433046 3.913342 3.475784 2.181964 1.090353 13 H 2.180764 3.397103 3.948217 3.456707 2.138182 14 H 4.862621 4.633681 3.452257 2.151705 2.710847 15 O 4.444485 3.681118 3.262669 3.815398 4.576035 16 O 4.865502 4.201110 3.004554 2.643382 3.684352 17 S 4.673366 3.776322 2.821301 3.162577 4.250031 18 H 4.924099 4.218982 2.779569 2.170405 3.456913 19 H 4.045298 2.699431 2.146709 3.462959 4.641744 6 7 8 9 10 6 C 0.000000 7 H 4.932561 0.000000 8 H 2.179999 5.558626 0.000000 9 H 3.437913 3.706379 2.491118 0.000000 10 C 4.229371 1.083026 4.592668 2.663714 0.000000 11 C 3.693138 2.693347 5.303905 4.634476 2.885115 12 H 2.134705 4.933724 4.305093 5.002663 4.642355 13 H 1.087744 6.014299 2.463633 4.306780 5.315174 14 H 4.054001 3.718543 5.925408 5.577728 3.951303 15 O 4.854901 3.631161 5.128143 3.852301 3.051590 16 O 4.649584 2.780173 5.870824 4.833175 2.883879 17 S 4.881108 2.556087 5.559178 4.114275 2.349242 18 H 4.613975 2.099183 6.007288 4.922607 2.684473 19 H 4.869810 1.800518 4.762845 2.444844 1.082137 11 12 13 14 15 11 C 0.000000 12 H 2.659460 0.000000 13 H 4.590972 2.495426 0.000000 14 H 1.083391 2.462274 4.776305 0.000000 15 O 4.140848 5.283163 5.721946 4.787254 0.000000 16 O 2.077674 4.013240 5.560760 2.497514 2.615153 17 S 3.099255 4.861383 5.850581 3.787468 1.425237 18 H 1.084818 3.719343 5.569369 1.812362 4.318231 19 H 3.965461 5.587581 5.929145 5.026913 3.197177 16 17 18 19 16 O 0.000000 17 S 1.452396 0.000000 18 H 2.156163 3.051700 0.000000 19 H 3.720633 2.822461 3.715124 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.525424 -1.155051 -0.240312 2 6 0 1.444564 -1.398972 0.538000 3 6 0 0.496870 -0.342745 0.884652 4 6 0 0.753644 0.994273 0.358077 5 6 0 1.918764 1.183490 -0.499410 6 6 0 2.771146 0.168427 -0.775010 7 1 0 -1.240489 0.100085 2.094183 8 1 0 3.236472 -1.942323 -0.491106 9 1 0 1.244576 -2.393601 0.935207 10 6 0 -0.663698 -0.641839 1.555846 11 6 0 -0.150000 2.008111 0.537140 12 1 0 2.079895 2.184158 -0.901368 13 1 0 3.649066 0.309415 -1.401561 14 1 0 -0.090542 2.937804 -0.015919 15 8 0 -1.814372 -1.375674 -1.173557 16 8 0 -1.764641 1.132109 -0.433573 17 16 0 -2.065350 -0.282023 -0.294787 18 1 0 -0.894053 2.022875 1.326442 19 1 0 -0.887509 -1.651693 1.873849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6548703 0.8099175 0.6904427 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0735671698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\TS_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000046 0.000011 -0.000068 Ang= -0.01 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) = -0.537027838305E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007601 -0.000001511 0.000004507 2 6 0.000002513 -0.000005366 0.000000677 3 6 0.000034729 0.000000844 -0.000013976 4 6 -0.000007573 -0.000011987 0.000024048 5 6 0.000014318 0.000012148 -0.000010457 6 6 -0.000002431 0.000006830 0.000002971 7 1 0.000013880 -0.000007687 0.000008572 8 1 -0.000005615 0.000002085 0.000004167 9 1 0.000007015 0.000003294 0.000006430 10 6 -0.000800081 0.000511433 -0.001128608 11 6 0.000194731 0.000014615 0.000227407 12 1 0.000004834 0.000000703 -0.000004969 13 1 -0.000008308 0.000000441 0.000001075 14 1 -0.000014806 0.000002959 -0.000040796 15 8 -0.000045593 0.000090420 0.000106741 16 8 -0.000238230 -0.000143391 -0.000206059 17 16 0.000836739 -0.000467708 0.001033854 18 1 0.000015189 -0.000011918 -0.000017189 19 1 0.000006290 0.000003795 0.000001605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001128608 RMS 0.000277852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001349430 RMS 0.000151729 Search for a local minimum. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 9 10 11 12 DE= -4.51D-07 DEPred=-3.55D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 4.01D-03 DXMaxT set to 2.12D-01 ITU= 0 1 1 1 1 1 1 0 -1 1 -1 0 Eigenvalues --- 0.00566 0.01363 0.01629 0.01827 0.01947 Eigenvalues --- 0.02028 0.02056 0.02113 0.02247 0.02394 Eigenvalues --- 0.02694 0.03216 0.03290 0.03979 0.05817 Eigenvalues --- 0.09430 0.11072 0.15911 0.16000 0.16002 Eigenvalues --- 0.16016 0.16056 0.16177 0.17078 0.19636 Eigenvalues --- 0.21999 0.22585 0.23047 0.24443 0.26640 Eigenvalues --- 0.32586 0.34760 0.34819 0.34936 0.35082 Eigenvalues --- 0.35177 0.35432 0.35548 0.35705 0.36628 Eigenvalues --- 0.37981 0.41749 0.47945 0.51668 0.54597 Eigenvalues --- 0.61479 0.74962 0.88299 1.066921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.47807055D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35283 -0.24016 -0.24051 0.14449 -0.01665 Iteration 1 RMS(Cart)= 0.00049045 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55883 -0.00001 0.00001 -0.00002 0.00000 2.55883 R2 2.73709 0.00002 0.00002 0.00000 0.00002 2.73711 R3 2.05996 -0.00001 -0.00002 0.00000 -0.00002 2.05994 R4 2.76049 -0.00001 -0.00004 0.00002 -0.00002 2.76047 R5 2.05890 0.00000 0.00003 -0.00002 0.00000 2.05890 R6 2.75850 -0.00007 -0.00017 0.00003 -0.00014 2.75836 R7 2.59580 0.00001 0.00000 -0.00002 -0.00002 2.59577 R8 2.75705 0.00001 -0.00002 0.00004 0.00002 2.75708 R9 2.58865 -0.00005 -0.00002 0.00000 -0.00003 2.58862 R10 2.55837 -0.00001 0.00001 -0.00001 0.00000 2.55837 R11 2.06047 0.00000 0.00006 -0.00003 0.00003 2.06050 R12 2.05554 -0.00001 -0.00002 0.00000 -0.00002 2.05551 R13 2.04662 -0.00001 -0.00004 0.00000 -0.00003 2.04659 R14 4.43942 -0.00135 0.00000 0.00000 0.00000 4.43942 R15 2.04494 0.00000 0.00003 -0.00002 0.00001 2.04496 R16 2.04731 0.00001 -0.00009 0.00004 -0.00004 2.04727 R17 3.92624 0.00020 0.00000 0.00000 0.00000 3.92623 R18 2.05001 -0.00003 0.00010 -0.00007 0.00004 2.05005 R19 2.69331 -0.00015 -0.00010 -0.00010 -0.00021 2.69310 R20 2.74463 -0.00010 -0.00019 -0.00007 -0.00026 2.74438 R21 4.07456 0.00002 0.00005 0.00013 0.00019 4.07474 A1 2.10856 0.00001 -0.00001 0.00002 0.00001 2.10857 A2 2.12095 -0.00001 -0.00001 -0.00001 -0.00002 2.12093 A3 2.05367 0.00000 0.00001 -0.00001 0.00000 2.05367 A4 2.12234 -0.00002 -0.00002 -0.00003 -0.00005 2.12229 A5 2.11826 0.00001 0.00002 -0.00001 0.00002 2.11828 A6 2.04259 0.00001 0.00000 0.00004 0.00003 2.04262 A7 2.05166 0.00002 0.00004 0.00001 0.00005 2.05171 A8 2.10208 0.00007 0.00007 0.00009 0.00016 2.10224 A9 2.12271 -0.00009 -0.00009 -0.00011 -0.00020 2.12251 A10 2.06154 0.00002 0.00002 0.00000 0.00002 2.06156 A11 2.11145 -0.00011 -0.00002 -0.00010 -0.00012 2.11133 A12 2.10324 0.00008 -0.00001 0.00009 0.00008 2.10332 A13 2.12375 -0.00003 -0.00001 -0.00004 -0.00005 2.12370 A14 2.04172 0.00002 0.00002 0.00004 0.00006 2.04178 A15 2.11766 0.00001 -0.00001 0.00000 -0.00001 2.11765 A16 2.09802 0.00000 -0.00003 0.00003 0.00000 2.09802 A17 2.05783 0.00000 0.00003 -0.00002 0.00001 2.05783 A18 2.12731 0.00000 0.00000 -0.00001 -0.00001 2.12730 A19 2.14561 0.00000 0.00012 -0.00010 0.00002 2.14564 A20 2.11944 -0.00001 0.00007 -0.00014 -0.00006 2.11937 A21 1.96391 0.00000 -0.00015 -0.00001 -0.00017 1.96375 A22 2.13196 0.00000 -0.00006 -0.00001 -0.00007 2.13189 A23 1.71078 -0.00007 0.00018 0.00009 0.00027 1.71105 A24 2.16232 0.00002 -0.00013 0.00000 -0.00013 2.16220 A25 1.73752 0.00008 -0.00032 -0.00030 -0.00062 1.73690 A26 1.97947 -0.00001 0.00021 0.00003 0.00024 1.97970 A27 2.12560 -0.00015 -0.00041 0.00000 -0.00041 2.12519 A28 1.99088 -0.00010 -0.00022 -0.00039 -0.00061 1.99027 A29 2.28069 0.00001 0.00020 0.00014 0.00034 2.28103 D1 -0.01476 -0.00001 0.00010 -0.00005 0.00006 -0.01471 D2 3.12874 -0.00002 0.00009 0.00010 0.00019 3.12894 D3 3.13223 0.00000 0.00010 -0.00008 0.00002 3.13225 D4 -0.00745 0.00000 0.00009 0.00007 0.00016 -0.00729 D5 0.00172 0.00001 0.00017 0.00006 0.00023 0.00195 D6 -3.13271 0.00001 0.00009 0.00013 0.00022 -3.13249 D7 3.13811 0.00000 0.00018 0.00009 0.00027 3.13838 D8 0.00368 0.00000 0.00010 0.00016 0.00026 0.00394 D9 0.00223 -0.00001 -0.00048 -0.00002 -0.00049 0.00173 D10 3.02134 -0.00004 -0.00034 -0.00008 -0.00042 3.02092 D11 -3.14120 0.00000 -0.00047 -0.00016 -0.00063 3.14136 D12 -0.12208 -0.00003 -0.00033 -0.00023 -0.00055 -0.12264 D13 0.02198 0.00003 0.00058 0.00007 0.00064 0.02262 D14 3.03770 0.00001 0.00049 -0.00002 0.00047 3.03817 D15 -2.99561 0.00005 0.00042 0.00012 0.00054 -2.99506 D16 0.02012 0.00003 0.00034 0.00003 0.00036 0.02048 D17 2.80644 0.00000 -0.00018 -0.00059 -0.00077 2.80567 D18 0.03883 0.00002 -0.00028 0.00024 -0.00004 0.03879 D19 -0.46270 -0.00003 -0.00002 -0.00065 -0.00067 -0.46337 D20 3.05288 -0.00001 -0.00013 0.00018 0.00005 3.05293 D21 -0.03564 -0.00003 -0.00033 -0.00006 -0.00039 -0.03602 D22 3.11729 -0.00002 -0.00033 -0.00009 -0.00042 3.11687 D23 -3.05198 0.00000 -0.00024 0.00005 -0.00020 -3.05218 D24 0.10095 0.00001 -0.00025 0.00002 -0.00023 0.10072 D25 -2.90633 0.00008 0.00003 0.00017 0.00019 -2.90613 D26 -1.04493 0.00012 -0.00026 -0.00014 -0.00040 -1.04533 D27 0.39220 -0.00001 -0.00014 0.00001 -0.00013 0.39208 D28 0.10640 0.00006 -0.00006 0.00007 0.00001 0.10641 D29 1.96780 0.00010 -0.00035 -0.00024 -0.00059 1.96721 D30 -2.87826 -0.00003 -0.00022 -0.00009 -0.00031 -2.87857 D31 0.02398 0.00001 -0.00005 0.00000 -0.00006 0.02392 D32 -3.12507 0.00001 0.00003 -0.00008 -0.00004 -3.12512 D33 -3.12944 0.00000 -0.00005 0.00003 -0.00002 -3.12946 D34 0.00469 0.00000 0.00004 -0.00004 -0.00001 0.00469 D35 0.69764 0.00000 -0.00045 0.00087 0.00042 0.69806 D36 2.87337 0.00000 -0.00055 0.00080 0.00025 2.87361 D37 -1.77610 -0.00004 0.00011 -0.00082 -0.00072 -1.77682 D38 -2.34347 0.00001 0.00012 -0.00061 -0.00049 -2.34397 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001859 0.001800 NO RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-1.117212D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727722 -1.155862 -0.402783 2 6 0 1.589256 -1.563819 0.206304 3 6 0 0.604186 -0.608231 0.706669 4 6 0 0.888399 0.811951 0.525225 5 6 0 2.117876 1.184270 -0.166434 6 6 0 3.001515 0.253167 -0.596654 7 1 0 -1.231860 -0.441821 1.837448 8 1 0 3.466000 -1.869874 -0.768018 9 1 0 1.368690 -2.621544 0.346403 10 6 0 -0.604513 -1.044303 1.192189 11 6 0 -0.038355 1.764385 0.857583 12 1 0 2.300146 2.249287 -0.312793 13 1 0 3.926309 0.527615 -1.099240 14 1 0 0.055857 2.795927 0.540200 15 8 0 -1.518883 -1.120059 -1.718088 16 8 0 -1.557576 1.149463 -0.419354 17 16 0 -1.852887 -0.255990 -0.635122 18 1 0 -0.845025 1.602608 1.564681 19 1 0 -0.842484 -2.098397 1.249556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354076 0.000000 3 C 2.457680 1.460779 0.000000 4 C 2.848964 2.497438 1.459663 0.000000 5 C 2.429813 2.823184 2.503324 1.458982 0.000000 6 C 1.448416 2.437346 2.861441 2.456850 1.353831 7 H 4.605082 3.446477 2.162734 2.790944 4.228528 8 H 1.090075 2.136619 3.457806 3.938107 3.392217 9 H 2.134590 1.089522 2.183503 3.471533 3.912608 10 C 3.695968 2.460587 1.373624 2.473723 3.771446 11 C 4.215157 3.761678 2.462710 1.369841 2.456518 12 H 3.433068 3.913387 3.475772 2.182026 1.090368 13 H 2.180770 3.397110 3.948158 3.456679 2.138165 14 H 4.862583 4.633593 3.452053 2.151630 2.710848 15 O 4.445781 3.682491 3.263256 3.815773 4.576416 16 O 4.866064 4.201893 3.005101 2.643660 3.684309 17 S 4.673942 3.777137 2.821646 3.162523 4.249821 18 H 4.923880 4.218669 2.779246 2.170337 3.456957 19 H 4.045364 2.699538 2.146666 3.462764 4.641623 6 7 8 9 10 6 C 0.000000 7 H 4.932476 0.000000 8 H 2.180003 5.558567 0.000000 9 H 3.437940 3.706382 2.491114 0.000000 10 C 4.229282 1.083008 4.592718 2.663939 0.000000 11 C 3.693155 2.692941 5.303859 4.634377 2.884653 12 H 2.134711 4.933626 4.305105 5.002713 4.642171 13 H 1.087731 6.014203 2.463645 4.306797 5.315065 14 H 4.054006 3.718074 5.925387 5.577641 3.950765 15 O 4.855652 3.631009 5.129709 3.854174 3.051479 16 O 4.649741 2.780545 5.871480 4.834244 2.884096 17 S 4.881182 2.556131 5.559932 4.115555 2.349242 18 H 4.613917 2.098507 6.007042 4.922214 2.683791 19 H 4.869771 1.800409 4.762968 2.445129 1.082144 11 12 13 14 15 11 C 0.000000 12 H 2.659605 0.000000 13 H 4.591004 2.495407 0.000000 14 H 1.083369 2.462366 4.776337 0.000000 15 O 4.140780 5.283212 5.722579 4.786922 0.000000 16 O 2.077674 4.012853 5.560749 2.496949 2.615136 17 S 3.098807 4.860863 5.850516 3.786672 1.425128 18 H 1.084839 3.719570 5.569354 1.812501 4.317820 19 H 3.965015 5.587433 5.929095 5.026391 3.197120 16 17 18 19 16 O 0.000000 17 S 1.452261 0.000000 18 H 2.156261 3.051115 0.000000 19 H 3.720916 2.822656 3.714397 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.526018 -1.154555 -0.240610 2 6 0 1.445379 -1.398952 0.537857 3 6 0 0.497252 -0.343128 0.884505 4 6 0 0.753629 0.994048 0.358340 5 6 0 1.918416 1.183774 -0.499508 6 6 0 2.771073 0.169023 -0.775399 7 1 0 -1.240084 0.099062 2.094277 8 1 0 3.237399 -1.941503 -0.491435 9 1 0 1.245987 -2.393616 0.935282 10 6 0 -0.663383 -0.642528 1.555421 11 6 0 -0.150282 2.007525 0.537989 12 1 0 2.079065 2.184515 -0.901519 13 1 0 3.648719 0.310342 -1.402236 14 1 0 -0.091280 2.937329 -0.014885 15 8 0 -1.815135 -1.375467 -1.173644 16 8 0 -1.764937 1.132181 -0.433296 17 16 0 -2.065414 -0.281885 -0.294764 18 1 0 -0.894203 2.021583 1.327457 19 1 0 -0.887006 -1.652493 1.873225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6550567 0.8097621 0.6903712 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0701818631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\TS_optim_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000145 -0.000058 -0.000059 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.537042039758E-02 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005026 0.000003435 0.000004552 2 6 -0.000001532 -0.000008409 -0.000002555 3 6 0.000027792 -0.000026505 -0.000008163 4 6 0.000017303 0.000027748 -0.000008141 5 6 0.000010966 0.000016571 -0.000003268 6 6 -0.000008958 -0.000000967 0.000003856 7 1 -0.000001546 0.000007982 -0.000003593 8 1 -0.000000791 0.000000278 0.000002286 9 1 0.000002615 0.000006511 0.000000318 10 6 -0.000789999 0.000457943 -0.001082358 11 6 0.000181454 0.000038923 0.000210258 12 1 0.000000074 -0.000007477 0.000001096 13 1 -0.000002132 0.000000216 -0.000001315 14 1 -0.000016797 0.000020788 -0.000024215 15 8 -0.000019768 0.000042286 0.000042893 16 8 -0.000198942 -0.000066800 -0.000176173 17 16 0.000780469 -0.000522572 0.001073745 18 1 0.000025058 0.000008008 -0.000016124 19 1 -0.000000243 0.000002041 -0.000013100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082358 RMS 0.000271582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001352794 RMS 0.000150319 Search for a local minimum. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 9 10 11 12 13 DE= -1.42D-07 DEPred=-1.12D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.66D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 1 1 1 1 0 -1 1 -1 0 Eigenvalues --- 0.00587 0.01248 0.01626 0.01833 0.01938 Eigenvalues --- 0.02027 0.02051 0.02111 0.02237 0.02386 Eigenvalues --- 0.02670 0.03129 0.03397 0.03952 0.05161 Eigenvalues --- 0.09878 0.11073 0.15906 0.16000 0.16002 Eigenvalues --- 0.16015 0.16094 0.16159 0.16765 0.19071 Eigenvalues --- 0.21712 0.22005 0.23011 0.24466 0.26141 Eigenvalues --- 0.32592 0.34805 0.34850 0.34955 0.35134 Eigenvalues --- 0.35224 0.35410 0.35630 0.35712 0.36822 Eigenvalues --- 0.40308 0.42201 0.48732 0.51669 0.54581 Eigenvalues --- 0.62099 0.77928 0.86401 1.032091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.19431486D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13050 -0.00094 -0.21350 0.07061 0.01332 Iteration 1 RMS(Cart)= 0.00024982 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55883 0.00000 0.00003 -0.00004 -0.00001 2.55882 R2 2.73711 0.00001 0.00001 -0.00001 0.00000 2.73711 R3 2.05994 0.00000 0.00000 0.00000 -0.00001 2.05994 R4 2.76047 -0.00001 0.00001 -0.00004 -0.00003 2.76044 R5 2.05890 -0.00001 0.00001 -0.00002 -0.00002 2.05888 R6 2.75836 0.00000 -0.00003 0.00008 0.00004 2.75841 R7 2.59577 0.00004 0.00002 0.00004 0.00006 2.59584 R8 2.75708 0.00000 0.00003 -0.00004 0.00000 2.75707 R9 2.58862 -0.00003 0.00001 -0.00002 0.00000 2.58862 R10 2.55837 0.00000 0.00003 -0.00004 -0.00002 2.55835 R11 2.06050 -0.00001 0.00001 -0.00003 -0.00002 2.06048 R12 2.05551 0.00000 -0.00001 0.00000 -0.00001 2.05551 R13 2.04659 0.00000 -0.00001 0.00001 0.00000 2.04659 R14 4.43942 -0.00135 0.00000 0.00000 0.00000 4.43942 R15 2.04496 0.00000 0.00000 0.00000 0.00000 2.04495 R16 2.04727 0.00003 0.00001 0.00005 0.00005 2.04732 R17 3.92623 0.00019 0.00000 0.00000 0.00000 3.92623 R18 2.05005 -0.00004 -0.00001 -0.00006 -0.00007 2.04998 R19 2.69310 -0.00006 -0.00006 -0.00005 -0.00011 2.69299 R20 2.74438 0.00001 -0.00006 -0.00001 -0.00006 2.74431 R21 4.07474 0.00003 -0.00008 0.00022 0.00013 4.07488 A1 2.10857 0.00001 0.00001 0.00002 0.00003 2.10860 A2 2.12093 -0.00001 0.00000 -0.00002 -0.00002 2.12091 A3 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A4 2.12229 -0.00001 -0.00002 -0.00001 -0.00003 2.12226 A5 2.11828 0.00001 0.00001 0.00001 0.00001 2.11829 A6 2.04262 0.00001 0.00001 0.00001 0.00002 2.04264 A7 2.05171 0.00000 0.00002 -0.00002 0.00000 2.05171 A8 2.10224 0.00004 0.00005 -0.00001 0.00004 2.10228 A9 2.12251 -0.00004 -0.00007 0.00002 -0.00005 2.12246 A10 2.06156 0.00002 0.00001 0.00001 0.00002 2.06158 A11 2.11133 -0.00009 -0.00002 -0.00002 -0.00004 2.11128 A12 2.10332 0.00007 0.00001 0.00001 0.00001 2.10333 A13 2.12370 -0.00002 -0.00002 -0.00003 -0.00005 2.12366 A14 2.04178 0.00001 0.00002 0.00001 0.00004 2.04181 A15 2.11765 0.00001 0.00000 0.00002 0.00001 2.11766 A16 2.09802 0.00001 0.00000 0.00002 0.00002 2.09805 A17 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 A18 2.12730 0.00000 0.00000 -0.00002 -0.00002 2.12729 A19 2.14564 0.00000 0.00001 0.00001 0.00002 2.14566 A20 2.11937 0.00000 0.00001 0.00001 0.00002 2.11939 A21 1.96375 0.00001 -0.00002 0.00007 0.00005 1.96380 A22 2.13189 0.00001 -0.00004 0.00004 0.00000 2.13189 A23 1.71105 -0.00010 0.00012 0.00001 0.00013 1.71118 A24 2.16220 0.00002 0.00000 -0.00003 -0.00002 2.16217 A25 1.73690 0.00010 -0.00021 -0.00019 -0.00041 1.73649 A26 1.97970 -0.00003 0.00006 0.00000 0.00005 1.97975 A27 2.12519 -0.00013 -0.00007 -0.00008 -0.00015 2.12504 A28 1.99027 -0.00008 0.00004 -0.00012 -0.00008 1.99019 A29 2.28103 -0.00001 -0.00001 0.00005 0.00004 2.28107 D1 -0.01471 -0.00001 0.00002 -0.00006 -0.00004 -0.01475 D2 3.12894 -0.00002 0.00009 -0.00005 0.00004 3.12898 D3 3.13225 0.00000 -0.00002 -0.00002 -0.00004 3.13222 D4 -0.00729 -0.00001 0.00005 0.00000 0.00005 -0.00724 D5 0.00195 0.00001 0.00005 0.00010 0.00015 0.00210 D6 -3.13249 0.00001 0.00010 0.00003 0.00013 -3.13236 D7 3.13838 0.00000 0.00009 0.00005 0.00015 3.13852 D8 0.00394 0.00000 0.00014 -0.00001 0.00013 0.00407 D9 0.00173 0.00000 -0.00015 0.00000 -0.00015 0.00158 D10 3.02092 -0.00004 -0.00019 -0.00002 -0.00021 3.02071 D11 3.14136 0.00000 -0.00022 -0.00001 -0.00023 3.14113 D12 -0.12264 -0.00003 -0.00025 -0.00003 -0.00029 -0.12292 D13 0.02262 0.00002 0.00021 0.00003 0.00024 0.02286 D14 3.03817 0.00000 0.00015 0.00004 0.00018 3.03835 D15 -2.99506 0.00005 0.00023 0.00005 0.00029 -2.99478 D16 0.02048 0.00003 0.00018 0.00006 0.00023 0.02072 D17 2.80567 0.00002 -0.00014 0.00013 0.00000 2.80567 D18 0.03879 0.00000 -0.00016 -0.00017 -0.00033 0.03846 D19 -0.46337 -0.00001 -0.00017 0.00011 -0.00006 -0.46343 D20 3.05293 -0.00002 -0.00019 -0.00019 -0.00039 3.05254 D21 -0.03602 -0.00002 -0.00014 0.00001 -0.00014 -0.03616 D22 3.11687 -0.00001 -0.00018 0.00004 -0.00015 3.11672 D23 -3.05218 0.00001 -0.00008 0.00001 -0.00008 -3.05225 D24 0.10072 0.00001 -0.00012 0.00004 -0.00009 0.10063 D25 -2.90613 0.00008 0.00015 0.00013 0.00029 -2.90584 D26 -1.04533 0.00013 -0.00004 -0.00009 -0.00012 -1.04546 D27 0.39208 -0.00001 -0.00001 0.00007 0.00006 0.39214 D28 0.10641 0.00006 0.00009 0.00014 0.00023 0.10664 D29 1.96721 0.00011 -0.00010 -0.00008 -0.00018 1.96703 D30 -2.87857 -0.00003 -0.00007 0.00007 0.00000 -2.87856 D31 0.02392 0.00001 0.00001 -0.00007 -0.00006 0.02386 D32 -3.12512 0.00001 -0.00004 0.00000 -0.00004 -3.12516 D33 -3.12946 0.00000 0.00005 -0.00010 -0.00005 -3.12951 D34 0.00469 0.00000 0.00000 -0.00003 -0.00003 0.00466 D35 0.69806 -0.00001 -0.00023 0.00013 -0.00011 0.69796 D36 2.87361 0.00001 -0.00030 0.00011 -0.00019 2.87343 D37 -1.77682 -0.00003 0.00016 -0.00045 -0.00029 -1.77711 D38 -2.34397 0.00001 0.00013 -0.00037 -0.00024 -2.34420 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000832 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-2.784511D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3541 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4484 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4608 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4597 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3736 -DE/DX = 0.0 ! ! R8 R(4,5) 1.459 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3698 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3538 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.083 -DE/DX = 0.0 ! ! R14 R(10,17) 2.3492 -DE/DX = -0.0014 ! ! R15 R(10,19) 1.0821 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0834 -DE/DX = 0.0 ! ! R17 R(11,16) 2.0777 -DE/DX = 0.0002 ! ! R18 R(11,18) 1.0848 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4251 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.4523 -DE/DX = 0.0 ! ! R21 R(16,18) 2.1563 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8122 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5203 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6668 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5983 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3683 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0334 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5542 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4496 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6107 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1187 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9702 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 120.5113 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 121.6793 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9851 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3324 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2079 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9052 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8856 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9359 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.4311 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.5144 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1484 -DE/DX = 0.0 ! ! A23 A(4,11,16) 98.0361 -DE/DX = -0.0001 ! ! A24 A(4,11,18) 123.8848 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.5172 -DE/DX = 0.0001 ! ! A26 A(14,11,18) 113.4286 -DE/DX = 0.0 ! ! A27 A(11,16,17) 121.7645 -DE/DX = -0.0001 ! ! A28 A(17,16,18) 114.0343 -DE/DX = -0.0001 ! ! A29 A(15,17,16) 130.6935 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8426 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.275 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4648 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4176 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1116 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4786 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.8158 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2256 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0992 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.0861 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9865 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.0266 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.296 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0742 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6045 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.1737 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.7531 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 2.2223 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -26.5493 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.9199 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -2.064 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.5835 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.8768 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.7708 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.5091 -DE/DX = 0.0001 ! ! D26 D(3,4,11,16) -59.8933 -DE/DX = 0.0001 ! ! D27 D(3,4,11,18) 22.4643 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.0968 -DE/DX = 0.0001 ! ! D29 D(5,4,11,16) 112.7126 -DE/DX = 0.0001 ! ! D30 D(5,4,11,18) -164.9298 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3706 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.0559 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.305 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2685 -DE/DX = 0.0 ! ! D35 D(4,11,16,17) 39.9961 -DE/DX = 0.0 ! ! D36 D(14,11,16,17) 164.646 -DE/DX = 0.0 ! ! D37 D(11,16,17,15) -101.8044 -DE/DX = 0.0 ! ! D38 D(18,16,17,15) -134.2993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727722 -1.155862 -0.402783 2 6 0 1.589256 -1.563819 0.206304 3 6 0 0.604186 -0.608231 0.706669 4 6 0 0.888399 0.811951 0.525225 5 6 0 2.117876 1.184270 -0.166434 6 6 0 3.001515 0.253167 -0.596654 7 1 0 -1.231860 -0.441821 1.837448 8 1 0 3.466000 -1.869874 -0.768018 9 1 0 1.368690 -2.621544 0.346403 10 6 0 -0.604513 -1.044303 1.192189 11 6 0 -0.038355 1.764385 0.857583 12 1 0 2.300146 2.249287 -0.312793 13 1 0 3.926309 0.527615 -1.099240 14 1 0 0.055857 2.795927 0.540200 15 8 0 -1.518883 -1.120059 -1.718088 16 8 0 -1.557576 1.149463 -0.419354 17 16 0 -1.852887 -0.255990 -0.635122 18 1 0 -0.845025 1.602608 1.564681 19 1 0 -0.842484 -2.098397 1.249556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354076 0.000000 3 C 2.457680 1.460779 0.000000 4 C 2.848964 2.497438 1.459663 0.000000 5 C 2.429813 2.823184 2.503324 1.458982 0.000000 6 C 1.448416 2.437346 2.861441 2.456850 1.353831 7 H 4.605082 3.446477 2.162734 2.790944 4.228528 8 H 1.090075 2.136619 3.457806 3.938107 3.392217 9 H 2.134590 1.089522 2.183503 3.471533 3.912608 10 C 3.695968 2.460587 1.373624 2.473723 3.771446 11 C 4.215157 3.761678 2.462710 1.369841 2.456518 12 H 3.433068 3.913387 3.475772 2.182026 1.090368 13 H 2.180770 3.397110 3.948158 3.456679 2.138165 14 H 4.862583 4.633593 3.452053 2.151630 2.710848 15 O 4.445781 3.682491 3.263256 3.815773 4.576416 16 O 4.866064 4.201893 3.005101 2.643660 3.684309 17 S 4.673942 3.777137 2.821646 3.162523 4.249821 18 H 4.923880 4.218669 2.779246 2.170337 3.456957 19 H 4.045364 2.699538 2.146666 3.462764 4.641623 6 7 8 9 10 6 C 0.000000 7 H 4.932476 0.000000 8 H 2.180003 5.558567 0.000000 9 H 3.437940 3.706382 2.491114 0.000000 10 C 4.229282 1.083008 4.592718 2.663939 0.000000 11 C 3.693155 2.692941 5.303859 4.634377 2.884653 12 H 2.134711 4.933626 4.305105 5.002713 4.642171 13 H 1.087731 6.014203 2.463645 4.306797 5.315065 14 H 4.054006 3.718074 5.925387 5.577641 3.950765 15 O 4.855652 3.631009 5.129709 3.854174 3.051479 16 O 4.649741 2.780545 5.871480 4.834244 2.884096 17 S 4.881182 2.556131 5.559932 4.115555 2.349242 18 H 4.613917 2.098507 6.007042 4.922214 2.683791 19 H 4.869771 1.800409 4.762968 2.445129 1.082144 11 12 13 14 15 11 C 0.000000 12 H 2.659605 0.000000 13 H 4.591004 2.495407 0.000000 14 H 1.083369 2.462366 4.776337 0.000000 15 O 4.140780 5.283212 5.722579 4.786922 0.000000 16 O 2.077674 4.012853 5.560749 2.496949 2.615136 17 S 3.098807 4.860863 5.850516 3.786672 1.425128 18 H 1.084839 3.719570 5.569354 1.812501 4.317820 19 H 3.965015 5.587433 5.929095 5.026391 3.197120 16 17 18 19 16 O 0.000000 17 S 1.452261 0.000000 18 H 2.156261 3.051115 0.000000 19 H 3.720916 2.822656 3.714397 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.526018 -1.154555 -0.240610 2 6 0 1.445379 -1.398952 0.537857 3 6 0 0.497252 -0.343128 0.884505 4 6 0 0.753629 0.994048 0.358340 5 6 0 1.918416 1.183774 -0.499508 6 6 0 2.771073 0.169023 -0.775399 7 1 0 -1.240084 0.099062 2.094277 8 1 0 3.237399 -1.941503 -0.491435 9 1 0 1.245987 -2.393616 0.935282 10 6 0 -0.663383 -0.642528 1.555421 11 6 0 -0.150282 2.007525 0.537989 12 1 0 2.079065 2.184515 -0.901519 13 1 0 3.648719 0.310342 -1.402236 14 1 0 -0.091280 2.937329 -0.014885 15 8 0 -1.815135 -1.375467 -1.173644 16 8 0 -1.764937 1.132181 -0.433296 17 16 0 -2.065414 -0.281885 -0.294764 18 1 0 -0.894203 2.021583 1.327457 19 1 0 -0.887006 -1.652493 1.873225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6550567 0.8097621 0.6903712 ********************************************************************** 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 -- -1.16762 -1.09729 -1.08271 -1.01525 -0.98898 Alpha occ. eigenvalues -- -0.90225 -0.84566 -0.77245 -0.74713 -0.71343 Alpha occ. eigenvalues -- -0.63247 -0.61012 -0.59063 -0.56492 -0.54311 Alpha occ. eigenvalues -- -0.53480 -0.52649 -0.51738 -0.51015 -0.49569 Alpha occ. eigenvalues -- -0.47847 -0.45377 -0.44089 -0.43295 -0.42530 Alpha occ. eigenvalues -- -0.39909 -0.37737 -0.34195 -0.31032 Alpha virt. eigenvalues -- -0.03392 -0.00968 0.02188 0.03223 0.04516 Alpha virt. eigenvalues -- 0.09373 0.10388 0.14179 0.14389 0.15969 Alpha virt. eigenvalues -- 0.17010 0.18259 0.18786 0.19427 0.20751 Alpha virt. eigenvalues -- 0.20864 0.21299 0.21482 0.21527 0.22385 Alpha virt. eigenvalues -- 0.22576 0.22744 0.23406 0.28363 0.29315 Alpha virt. eigenvalues -- 0.29902 0.30449 0.33504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058580 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243358 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.807719 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148026 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.077607 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.210534 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.827625 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838595 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.530273 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.095549 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857018 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846598 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852938 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.617549 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.641153 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812195 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849931 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.826981 Mulliken charges: 1 1 C -0.058580 2 C -0.243358 3 C 0.192281 4 C -0.148026 5 C -0.077607 6 C -0.210534 7 H 0.172375 8 H 0.142227 9 H 0.161405 10 C -0.530273 11 C -0.095549 12 H 0.142982 13 H 0.153402 14 H 0.147062 15 O -0.617549 16 O -0.641153 17 S 1.187805 18 H 0.150069 19 H 0.173019 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083647 2 C -0.081953 3 C 0.192281 4 C -0.148026 5 C 0.065376 6 C -0.057131 10 C -0.184878 11 C 0.201582 15 O -0.617549 16 O -0.641153 17 S 1.187805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3146 Y= 1.4199 Z= 2.4228 Tot= 2.8257 N-N= 3.410701818631D+02 E-N=-6.107222406540D+02 KE=-3.439157165904D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C8H8O2S1|AP3714|22-Nov-20 16|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,2.7277223774,-1.1558615656,-0.402783 2296|C,1.5892563004,-1.5638186606,0.2063044601|C,0.6041859937,-0.60823 09757,0.70666889|C,0.8883989612,0.8119513529,0.5252254257|C,2.11787648 42,1.1842703811,-0.1664343948|C,3.0015148589,0.2531670201,-0.596654033 9|H,-1.2318596854,-0.4418207813,1.8374476963|H,3.4659997823,-1.8698736 747,-0.7680182349|H,1.3686901058,-2.6215435716,0.3464032005|C,-0.60451 33487,-1.0443027463,1.1921887133|C,-0.0383551998,1.7643847475,0.857583 1274|H,2.3001462396,2.249286769,-0.3127930512|H,3.9263085176,0.5276154 504,-1.0992402545|H,0.0558569375,2.7959272429,0.5402001847|O,-1.518882 7429,-1.1200585961,-1.7180884802|O,-1.5575762089,1.1494632309,-0.41935 40669|S,-1.8528869196,-0.2559897667,-0.6351217797|H,-0.8450251893,1.60 26080945,1.5646805895|H,-0.8424837243,-2.0983965909,1.2495564385||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-0.0053704|RMSD=5.095e-009|RMSF=2.71 6e-004|Dipole=0.0384833,0.3232842,1.0629919|PG=C01 [X(C8H8O2S1)]||@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 16:08:06 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\TS_optim_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7277223774,-1.1558615656,-0.4027832296 C,0,1.5892563004,-1.5638186606,0.2063044601 C,0,0.6041859937,-0.6082309757,0.70666889 C,0,0.8883989612,0.8119513529,0.5252254257 C,0,2.1178764842,1.1842703811,-0.1664343948 C,0,3.0015148589,0.2531670201,-0.5966540339 H,0,-1.2318596854,-0.4418207813,1.8374476963 H,0,3.4659997823,-1.8698736747,-0.7680182349 H,0,1.3686901058,-2.6215435716,0.3464032005 C,0,-0.6045133487,-1.0443027463,1.1921887133 C,0,-0.0383551998,1.7643847475,0.8575831274 H,0,2.3001462396,2.249286769,-0.3127930512 H,0,3.9263085176,0.5276154504,-1.0992402545 H,0,0.0558569375,2.7959272429,0.5402001847 O,0,-1.5188827429,-1.1200585961,-1.7180884802 O,0,-1.5575762089,1.1494632309,-0.4193540669 S,0,-1.8528869196,-0.2559897667,-0.6351217797 H,0,-0.8450251893,1.6026080945,1.5646805895 H,0,-0.8424837243,-2.0983965909,1.2495564385 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3541 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4484 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4608 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4597 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3736 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.459 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3698 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3538 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.083 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.3492 frozen, calculate D2E/DX2 analyt! ! R15 R(10,19) 1.0821 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0834 calculate D2E/DX2 analytically ! ! R17 R(11,16) 2.0777 frozen, calculate D2E/DX2 analyt! ! R18 R(11,18) 1.0848 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4251 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4523 calculate D2E/DX2 analytically ! ! R21 R(16,18) 2.1563 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8122 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5203 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6668 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5983 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3683 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0334 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5542 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4496 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6107 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1187 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9702 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5113 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6793 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9851 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3324 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2079 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9052 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8856 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9359 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.4311 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.5144 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1484 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 98.0361 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.8848 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 99.5172 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.4286 calculate D2E/DX2 analytically ! ! A27 A(11,16,17) 121.7645 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 114.0343 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 130.6935 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8426 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.275 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4648 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4176 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1116 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4786 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8158 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2256 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0992 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.0861 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9865 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.0266 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.296 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0742 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.6045 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.1737 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.7531 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 2.2223 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -26.5493 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.9199 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.064 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.5835 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.8768 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.7708 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.5091 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -59.8933 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 22.4643 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 6.0968 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 112.7126 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -164.9298 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3706 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.0559 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.305 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2685 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,17) 39.9961 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,17) 164.646 calculate D2E/DX2 analytically ! ! D37 D(11,16,17,15) -101.8044 calculate D2E/DX2 analytically ! ! D38 D(18,16,17,15) -134.2993 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727722 -1.155862 -0.402783 2 6 0 1.589256 -1.563819 0.206304 3 6 0 0.604186 -0.608231 0.706669 4 6 0 0.888399 0.811951 0.525225 5 6 0 2.117876 1.184270 -0.166434 6 6 0 3.001515 0.253167 -0.596654 7 1 0 -1.231860 -0.441821 1.837448 8 1 0 3.466000 -1.869874 -0.768018 9 1 0 1.368690 -2.621544 0.346403 10 6 0 -0.604513 -1.044303 1.192189 11 6 0 -0.038355 1.764385 0.857583 12 1 0 2.300146 2.249287 -0.312793 13 1 0 3.926309 0.527615 -1.099240 14 1 0 0.055857 2.795927 0.540200 15 8 0 -1.518883 -1.120059 -1.718088 16 8 0 -1.557576 1.149463 -0.419354 17 16 0 -1.852887 -0.255990 -0.635122 18 1 0 -0.845025 1.602608 1.564681 19 1 0 -0.842484 -2.098397 1.249556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354076 0.000000 3 C 2.457680 1.460779 0.000000 4 C 2.848964 2.497438 1.459663 0.000000 5 C 2.429813 2.823184 2.503324 1.458982 0.000000 6 C 1.448416 2.437346 2.861441 2.456850 1.353831 7 H 4.605082 3.446477 2.162734 2.790944 4.228528 8 H 1.090075 2.136619 3.457806 3.938107 3.392217 9 H 2.134590 1.089522 2.183503 3.471533 3.912608 10 C 3.695968 2.460587 1.373624 2.473723 3.771446 11 C 4.215157 3.761678 2.462710 1.369841 2.456518 12 H 3.433068 3.913387 3.475772 2.182026 1.090368 13 H 2.180770 3.397110 3.948158 3.456679 2.138165 14 H 4.862583 4.633593 3.452053 2.151630 2.710848 15 O 4.445781 3.682491 3.263256 3.815773 4.576416 16 O 4.866064 4.201893 3.005101 2.643660 3.684309 17 S 4.673942 3.777137 2.821646 3.162523 4.249821 18 H 4.923880 4.218669 2.779246 2.170337 3.456957 19 H 4.045364 2.699538 2.146666 3.462764 4.641623 6 7 8 9 10 6 C 0.000000 7 H 4.932476 0.000000 8 H 2.180003 5.558567 0.000000 9 H 3.437940 3.706382 2.491114 0.000000 10 C 4.229282 1.083008 4.592718 2.663939 0.000000 11 C 3.693155 2.692941 5.303859 4.634377 2.884653 12 H 2.134711 4.933626 4.305105 5.002713 4.642171 13 H 1.087731 6.014203 2.463645 4.306797 5.315065 14 H 4.054006 3.718074 5.925387 5.577641 3.950765 15 O 4.855652 3.631009 5.129709 3.854174 3.051479 16 O 4.649741 2.780545 5.871480 4.834244 2.884096 17 S 4.881182 2.556131 5.559932 4.115555 2.349242 18 H 4.613917 2.098507 6.007042 4.922214 2.683791 19 H 4.869771 1.800409 4.762968 2.445129 1.082144 11 12 13 14 15 11 C 0.000000 12 H 2.659605 0.000000 13 H 4.591004 2.495407 0.000000 14 H 1.083369 2.462366 4.776337 0.000000 15 O 4.140780 5.283212 5.722579 4.786922 0.000000 16 O 2.077674 4.012853 5.560749 2.496949 2.615136 17 S 3.098807 4.860863 5.850516 3.786672 1.425128 18 H 1.084839 3.719570 5.569354 1.812501 4.317820 19 H 3.965015 5.587433 5.929095 5.026391 3.197120 16 17 18 19 16 O 0.000000 17 S 1.452261 0.000000 18 H 2.156261 3.051115 0.000000 19 H 3.720916 2.822656 3.714397 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.526018 -1.154555 -0.240610 2 6 0 1.445379 -1.398952 0.537857 3 6 0 0.497252 -0.343128 0.884505 4 6 0 0.753629 0.994048 0.358340 5 6 0 1.918416 1.183774 -0.499508 6 6 0 2.771073 0.169023 -0.775399 7 1 0 -1.240084 0.099062 2.094277 8 1 0 3.237399 -1.941503 -0.491435 9 1 0 1.245987 -2.393616 0.935282 10 6 0 -0.663383 -0.642528 1.555421 11 6 0 -0.150282 2.007525 0.537989 12 1 0 2.079065 2.184515 -0.901519 13 1 0 3.648719 0.310342 -1.402236 14 1 0 -0.091280 2.937329 -0.014885 15 8 0 -1.815135 -1.375467 -1.173644 16 8 0 -1.764937 1.132181 -0.433296 17 16 0 -2.065414 -0.281885 -0.294764 18 1 0 -0.894203 2.021583 1.327457 19 1 0 -0.887006 -1.652493 1.873225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6550567 0.8097621 0.6903712 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0701818631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\endo\TS_optim_pm6.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) = -0.537042040054E-02 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.01D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.72D-02 Max=8.69D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.41D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.85D-03 Max=7.34D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.39D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.98D-04 Max=3.40D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=1.06D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.95D-05 Max=3.73D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.51D-06 Max=1.02D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.42D-06 Max=2.65D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=6.33D-07 Max=5.27D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.47D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.40D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.18D-09 Max=4.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.17 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 -- -1.16762 -1.09729 -1.08271 -1.01525 -0.98898 Alpha occ. eigenvalues -- -0.90225 -0.84566 -0.77245 -0.74713 -0.71343 Alpha occ. eigenvalues -- -0.63247 -0.61012 -0.59063 -0.56492 -0.54311 Alpha occ. eigenvalues -- -0.53480 -0.52649 -0.51738 -0.51015 -0.49569 Alpha occ. eigenvalues -- -0.47847 -0.45377 -0.44089 -0.43295 -0.42530 Alpha occ. eigenvalues -- -0.39909 -0.37737 -0.34195 -0.31032 Alpha virt. eigenvalues -- -0.03392 -0.00968 0.02188 0.03223 0.04516 Alpha virt. eigenvalues -- 0.09373 0.10388 0.14179 0.14389 0.15969 Alpha virt. eigenvalues -- 0.17010 0.18259 0.18786 0.19427 0.20751 Alpha virt. eigenvalues -- 0.20864 0.21299 0.21482 0.21527 0.22385 Alpha virt. eigenvalues -- 0.22576 0.22744 0.23406 0.28363 0.29315 Alpha virt. eigenvalues -- 0.29902 0.30449 0.33504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058580 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243358 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.807719 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148026 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.077607 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.210534 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.827625 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838595 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.530273 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.095549 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857018 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846598 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852938 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.617549 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.641153 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812195 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849931 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.826981 Mulliken charges: 1 1 C -0.058580 2 C -0.243358 3 C 0.192281 4 C -0.148026 5 C -0.077607 6 C -0.210534 7 H 0.172375 8 H 0.142227 9 H 0.161405 10 C -0.530273 11 C -0.095549 12 H 0.142982 13 H 0.153402 14 H 0.147062 15 O -0.617549 16 O -0.641153 17 S 1.187805 18 H 0.150069 19 H 0.173019 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083647 2 C -0.081953 3 C 0.192281 4 C -0.148026 5 C 0.065376 6 C -0.057131 10 C -0.184878 11 C 0.201582 15 O -0.617549 16 O -0.641153 17 S 1.187805 APT charges: 1 1 C 0.092079 2 C -0.376070 3 C 0.421989 4 C -0.401929 5 C 0.008334 6 C -0.393339 7 H 0.185566 8 H 0.172186 9 H 0.180989 10 C -0.818360 11 C 0.053516 12 H 0.160322 13 H 0.194486 14 H 0.186231 15 O -0.585353 16 O -0.529478 17 S 1.091982 18 H 0.131934 19 H 0.224901 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.264265 2 C -0.195081 3 C 0.421989 4 C -0.401929 5 C 0.168656 6 C -0.198854 10 C -0.407892 11 C 0.371681 15 O -0.585353 16 O -0.529478 17 S 1.091982 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3146 Y= 1.4199 Z= 2.4228 Tot= 2.8257 N-N= 3.410701818631D+02 E-N=-6.107222406501D+02 KE=-3.439157165851D+01 Exact polarizability: 131.191 -1.066 126.341 -18.768 -2.963 60.976 Approx polarizability: 99.201 -5.179 123.820 -19.064 1.737 51.668 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 --- -348.0430 -1.6839 -0.0882 -0.0078 0.5949 7.8894 Low frequencies --- 10.3990 63.8928 83.6833 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 43.6373805 15.7476635 44.1802374 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 -- -348.0430 63.8845 83.6799 Red. masses -- 7.2650 7.5116 5.2521 Frc consts -- 0.5185 0.0181 0.0217 IR Inten -- 31.8281 1.6267 0.0274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.12 0.06 0.00 0.21 0.04 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 -0.01 0.07 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.03 0.08 0.05 0.06 0.01 -0.01 -0.01 -0.06 -0.08 5 6 0.05 0.00 -0.02 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.05 -0.01 -0.01 7 1 -0.03 0.03 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 8 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.37 9 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.31 0.05 0.31 10 6 0.22 0.00 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 11 6 0.33 0.17 0.23 0.02 -0.02 -0.07 0.01 -0.06 -0.03 12 1 0.05 0.00 -0.03 0.21 0.12 0.26 -0.19 -0.12 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.05 14 1 0.42 0.25 0.39 0.04 0.00 -0.04 -0.04 -0.07 -0.05 15 8 -0.03 -0.05 -0.02 -0.42 -0.15 0.16 -0.17 0.14 -0.16 16 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.10 0.04 0.13 17 16 -0.09 -0.01 -0.13 -0.10 0.02 0.03 -0.08 0.02 -0.01 18 1 -0.06 -0.01 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 19 1 0.16 0.02 0.26 0.02 -0.06 -0.16 0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 116.5554 175.0144 221.6400 Red. masses -- 6.6239 8.9470 4.8158 Frc consts -- 0.0530 0.1615 0.1394 IR Inten -- 2.7198 1.4864 20.8145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.02 0.14 0.03 0.08 -0.02 -0.02 -0.08 2 6 0.10 0.03 0.15 0.07 -0.08 -0.06 0.02 -0.06 -0.04 3 6 0.03 -0.02 0.13 -0.03 -0.15 -0.10 0.06 -0.05 0.10 4 6 -0.02 -0.01 0.13 -0.08 -0.11 -0.06 -0.07 -0.08 -0.02 5 6 -0.16 0.01 -0.04 -0.11 -0.05 -0.09 -0.03 -0.01 0.07 6 6 -0.19 0.01 -0.17 0.03 0.04 0.02 0.03 0.03 0.07 7 1 -0.08 -0.12 0.02 0.01 -0.20 -0.01 0.15 0.00 0.20 8 1 0.00 0.08 -0.04 0.27 0.11 0.19 -0.07 -0.03 -0.22 9 1 0.24 0.06 0.29 0.10 -0.10 -0.11 0.01 -0.09 -0.12 10 6 0.02 -0.08 0.07 -0.01 -0.16 -0.08 0.20 -0.03 0.32 11 6 -0.05 -0.03 0.18 -0.03 -0.11 0.09 -0.20 -0.14 -0.19 12 1 -0.25 0.00 -0.09 -0.24 -0.07 -0.18 -0.01 0.02 0.14 13 1 -0.32 0.01 -0.36 0.04 0.10 0.05 0.09 0.10 0.18 14 1 -0.07 0.00 0.23 -0.01 -0.04 0.21 -0.26 -0.21 -0.32 15 8 -0.21 -0.10 0.04 0.30 -0.05 0.38 -0.01 0.11 -0.06 16 8 0.28 0.01 -0.18 -0.09 0.16 -0.18 -0.04 0.06 -0.10 17 16 0.09 0.07 -0.10 -0.10 0.19 -0.03 0.02 0.06 -0.01 18 1 -0.03 -0.08 0.20 -0.03 -0.19 0.09 -0.14 -0.06 -0.14 19 1 0.02 -0.10 0.01 -0.04 -0.19 -0.19 0.23 0.00 0.39 7 8 9 A A A Frequencies -- 242.9502 294.3964 302.9317 Red. masses -- 3.9209 13.8000 9.3258 Frc consts -- 0.1364 0.7047 0.5042 IR Inten -- 0.6343 68.7859 61.3752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.13 -0.04 -0.05 -0.06 0.01 0.04 -0.01 2 6 0.15 0.04 0.16 0.02 0.01 0.03 -0.02 0.01 -0.05 3 6 0.09 0.02 0.10 0.05 0.04 0.03 0.03 0.02 0.03 4 6 0.10 0.02 0.11 -0.01 0.01 -0.04 0.06 -0.02 -0.03 5 6 0.14 0.04 0.17 0.05 -0.01 0.04 0.00 0.01 -0.08 6 6 -0.04 -0.04 -0.12 0.03 -0.03 0.03 0.07 0.04 0.01 7 1 -0.07 -0.08 -0.10 -0.09 0.04 -0.16 0.06 0.33 -0.07 8 1 -0.13 -0.08 -0.27 -0.12 -0.09 -0.16 -0.01 0.02 -0.04 9 1 0.28 0.10 0.36 0.01 0.03 0.08 -0.07 -0.02 -0.16 10 6 -0.02 -0.04 -0.12 0.04 0.03 0.00 0.06 0.18 0.16 11 6 -0.03 -0.05 -0.10 -0.09 -0.03 -0.09 -0.02 -0.09 0.06 12 1 0.27 0.10 0.37 0.15 0.02 0.13 -0.06 0.00 -0.14 13 1 -0.13 -0.07 -0.26 0.09 -0.02 0.12 0.11 0.04 0.07 14 1 -0.05 -0.10 -0.20 -0.22 -0.10 -0.21 -0.19 -0.09 0.03 15 8 0.06 0.02 0.03 -0.13 -0.34 0.21 0.14 -0.04 0.00 16 8 -0.07 0.01 -0.04 -0.22 0.19 0.51 0.37 -0.11 0.21 17 16 -0.13 0.01 -0.01 0.16 0.09 -0.33 -0.33 -0.02 -0.15 18 1 -0.08 -0.01 -0.14 0.12 0.06 0.12 0.18 -0.12 0.26 19 1 -0.04 -0.07 -0.21 0.02 0.04 0.00 0.01 0.28 0.36 10 11 12 A A A Frequencies -- 349.5057 420.5165 435.4083 Red. masses -- 2.7490 2.6470 2.5742 Frc consts -- 0.1978 0.2758 0.2875 IR Inten -- 15.1069 2.9553 8.7740 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.02 0.10 -0.01 0.15 2 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.09 -0.02 -0.12 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.02 0.03 0.06 -0.03 4 6 0.05 -0.01 -0.03 -0.01 0.13 -0.09 0.08 0.10 0.11 5 6 0.05 0.01 -0.01 0.03 -0.01 -0.08 0.06 0.01 0.05 6 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 0.12 0.43 -0.14 -0.06 -0.34 0.06 0.10 -0.10 0.14 8 1 0.02 -0.02 -0.02 -0.21 -0.19 -0.15 0.27 0.05 0.46 9 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.25 -0.04 -0.26 10 6 -0.02 0.23 -0.04 0.11 -0.11 -0.05 0.08 -0.02 0.02 11 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 12 1 0.06 0.01 0.02 0.11 -0.06 -0.17 0.09 -0.02 -0.01 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.25 -0.29 -0.19 -0.42 14 1 -0.28 -0.05 0.35 -0.32 0.10 0.22 -0.20 -0.04 -0.07 15 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 16 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 17 16 0.03 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.01 18 1 -0.04 -0.44 0.23 -0.02 -0.22 0.19 -0.11 -0.07 -0.03 19 1 -0.17 0.33 0.15 0.33 -0.22 -0.21 0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.2114 490.5830 558.1788 Red. masses -- 2.8225 4.8981 6.7823 Frc consts -- 0.3341 0.6945 1.2450 IR Inten -- 7.0306 0.7207 1.6976 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.11 0.18 0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 -0.13 0.16 0.02 0.11 0.30 -0.14 3 6 0.13 0.04 0.21 -0.16 0.04 0.12 -0.14 0.06 0.05 4 6 0.11 0.02 0.19 0.16 -0.09 -0.07 -0.15 0.03 0.07 5 6 -0.09 -0.05 -0.11 0.17 0.04 -0.10 -0.02 -0.34 0.11 6 6 0.07 0.03 0.07 0.16 0.05 -0.14 0.23 -0.11 -0.12 7 1 -0.03 0.01 -0.02 -0.26 -0.31 0.23 -0.14 0.02 0.10 8 1 -0.12 -0.05 -0.22 -0.17 0.07 0.17 0.10 -0.23 0.00 9 1 -0.20 -0.10 -0.37 -0.06 0.11 -0.05 0.13 0.30 -0.09 10 6 -0.05 0.03 -0.07 -0.13 -0.12 0.13 -0.14 0.02 0.10 11 6 0.02 -0.02 -0.02 0.07 -0.21 0.00 -0.12 0.10 0.08 12 1 -0.35 -0.15 -0.46 0.08 0.07 -0.04 -0.01 -0.31 0.13 13 1 0.08 0.06 0.10 0.16 -0.12 -0.16 0.17 0.14 -0.12 14 1 -0.08 -0.16 -0.26 -0.12 -0.15 0.09 -0.06 0.11 0.10 15 8 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 16 8 -0.06 0.01 -0.03 -0.04 0.01 -0.01 0.00 0.00 -0.01 17 16 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 18 1 0.06 0.11 0.02 0.15 -0.40 0.08 -0.13 0.12 0.07 19 1 -0.17 0.00 -0.24 0.02 -0.21 -0.02 -0.11 0.03 0.13 16 17 18 A A A Frequencies -- 709.0699 711.6013 742.2603 Red. masses -- 2.1928 1.1872 1.1443 Frc consts -- 0.6496 0.3542 0.3714 IR Inten -- 14.4824 12.1379 3.3424 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.04 0.02 0.01 0.02 0.00 0.00 0.00 2 6 -0.01 -0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.11 0.03 0.18 0.04 0.01 0.07 0.04 0.01 0.05 4 6 -0.11 -0.06 -0.17 -0.03 -0.01 -0.04 -0.03 -0.02 -0.05 5 6 0.01 0.00 0.03 0.02 0.00 0.01 -0.01 0.00 -0.01 6 6 -0.04 -0.01 -0.05 0.01 0.00 0.00 -0.01 0.00 -0.01 7 1 -0.17 -0.03 -0.15 -0.22 0.00 -0.26 0.34 -0.03 0.47 8 1 0.07 0.03 0.07 -0.09 -0.04 -0.14 0.04 0.02 0.06 9 1 -0.21 -0.11 -0.36 -0.17 -0.08 -0.28 0.02 0.00 0.03 10 6 -0.02 0.00 -0.04 -0.01 -0.01 -0.03 0.01 0.04 0.03 11 6 0.04 0.04 0.05 -0.03 -0.01 -0.04 -0.01 0.00 -0.01 12 1 0.26 0.12 0.41 -0.06 -0.03 -0.10 0.05 0.02 0.09 13 1 -0.03 0.01 -0.02 -0.11 -0.05 -0.18 0.04 0.02 0.06 14 1 -0.23 -0.08 -0.19 0.33 0.23 0.41 0.20 0.13 0.24 15 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 16 8 -0.01 0.00 -0.03 0.02 0.00 0.03 0.01 -0.01 0.02 17 16 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 18 1 0.38 0.14 0.36 -0.35 -0.20 -0.33 -0.17 -0.10 -0.16 19 1 0.01 -0.01 -0.04 0.14 0.03 0.21 -0.34 -0.07 -0.57 19 20 21 A A A Frequencies -- 812.1272 822.0783 853.3081 Red. masses -- 1.2679 5.8143 2.9151 Frc consts -- 0.4927 2.3151 1.2506 IR Inten -- 40.2979 3.2060 37.3887 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.15 0.00 3 6 -0.03 -0.02 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.04 -0.10 0.03 0.06 0.02 -0.13 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.07 0.08 6 6 0.03 0.01 0.05 0.28 0.05 -0.20 -0.06 -0.01 0.03 7 1 0.19 0.01 0.22 0.29 0.15 -0.12 0.12 -0.12 0.18 8 1 -0.28 -0.12 -0.43 -0.28 0.15 0.12 -0.09 -0.04 0.09 9 1 -0.14 -0.06 -0.21 0.02 -0.23 -0.01 -0.17 0.17 0.01 10 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.09 0.07 -0.07 11 6 0.01 0.02 0.01 -0.11 0.11 0.06 0.07 -0.12 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.14 -0.14 -0.02 0.18 13 1 -0.33 -0.14 -0.48 0.26 -0.07 -0.19 -0.05 0.13 0.07 14 1 -0.10 -0.03 -0.08 -0.01 0.05 -0.05 0.53 -0.11 0.04 15 8 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.08 -0.06 16 8 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 0.14 -0.02 17 16 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.03 0.02 18 1 0.17 0.05 0.16 -0.13 0.29 0.03 0.12 0.15 0.03 19 1 -0.09 -0.02 -0.10 0.05 0.05 -0.01 0.55 -0.01 0.05 22 23 24 A A A Frequencies -- 891.7807 897.3922 948.5551 Red. masses -- 3.9185 1.6597 1.5143 Frc consts -- 1.8360 0.7875 0.8028 IR Inten -- 70.4306 19.1021 4.0220 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 -0.03 -0.02 -0.06 0.04 -0.02 0.02 2 6 0.07 -0.09 0.06 -0.05 -0.06 -0.09 0.01 -0.08 -0.02 3 6 -0.02 -0.05 0.02 0.04 0.01 0.08 -0.02 0.02 0.00 4 6 0.04 0.08 0.04 -0.03 -0.01 -0.05 -0.02 -0.01 0.00 5 6 0.05 0.07 -0.11 0.05 0.02 0.07 0.03 0.04 -0.08 6 6 -0.01 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 7 1 0.17 0.01 0.27 -0.13 -0.07 -0.02 -0.34 -0.28 0.14 8 1 0.07 0.02 -0.09 0.24 0.11 0.29 -0.03 -0.02 -0.17 9 1 -0.08 -0.21 -0.31 0.36 0.09 0.48 0.10 -0.04 0.11 10 6 -0.10 -0.07 0.07 -0.02 0.01 0.00 -0.04 0.09 0.02 11 6 -0.07 0.10 -0.01 0.00 0.03 -0.01 -0.07 -0.04 0.09 12 1 0.28 0.10 0.07 -0.26 -0.11 -0.40 0.16 0.09 0.12 13 1 0.25 -0.03 0.29 -0.18 -0.08 -0.29 -0.04 -0.11 -0.15 14 1 0.08 0.24 0.24 -0.01 0.09 0.10 0.32 -0.21 -0.22 15 8 0.02 -0.17 -0.11 0.01 -0.04 -0.03 0.00 0.00 0.00 16 8 0.02 0.27 -0.03 0.01 0.07 -0.01 0.00 -0.01 0.00 17 16 -0.05 -0.06 0.04 -0.01 -0.02 0.01 0.00 0.00 0.00 18 1 0.02 0.11 0.09 0.09 -0.02 0.09 -0.23 0.48 -0.12 19 1 -0.04 0.02 0.38 0.08 -0.01 0.03 0.28 -0.07 -0.17 25 26 27 A A A Frequencies -- 959.0264 961.9810 985.1227 Red. masses -- 1.5531 1.5216 1.6842 Frc consts -- 0.8416 0.8296 0.9630 IR Inten -- 3.7805 2.6872 2.7893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 0.05 -0.09 0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 -0.04 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 -0.03 0.09 -0.10 -0.07 -0.06 -0.05 -0.03 -0.06 6 6 -0.03 0.01 -0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 -0.36 -0.34 0.23 -0.13 -0.08 0.00 0.01 -0.04 0.09 8 1 0.12 0.11 -0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 9 1 -0.06 -0.16 -0.22 0.22 0.04 0.27 -0.21 -0.10 -0.34 10 6 -0.04 0.11 0.02 0.00 0.02 0.01 -0.01 0.01 0.00 11 6 0.03 0.03 -0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 12 1 -0.23 -0.09 -0.17 0.25 0.10 0.49 0.16 0.07 0.25 13 1 0.14 0.19 0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.40 14 1 -0.20 0.11 0.11 -0.22 0.16 0.18 -0.04 0.01 0.01 15 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 16 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.14 -0.24 0.09 0.10 -0.36 0.04 0.00 -0.05 -0.01 19 1 0.39 -0.10 -0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1034.1634 1057.2881 1106.4396 Red. masses -- 1.3544 1.2972 1.7945 Frc consts -- 0.8534 0.8543 1.2943 IR Inten -- 114.6879 5.6007 5.2115 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.11 0.09 7 1 0.46 -0.05 0.56 0.04 -0.01 0.06 -0.05 -0.03 0.00 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 9 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.51 -0.14 -0.30 10 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.01 11 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 12 1 0.02 0.01 0.00 -0.04 -0.02 -0.01 0.46 -0.24 -0.26 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 14 1 0.00 0.03 0.02 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 15 8 -0.01 0.04 0.03 0.01 -0.05 -0.03 0.00 0.00 0.00 16 8 -0.02 -0.06 0.00 0.02 0.04 0.01 0.00 0.00 0.00 17 16 0.00 0.01 -0.03 0.00 0.01 0.02 0.00 0.00 0.00 18 1 0.01 0.00 0.01 -0.51 -0.30 -0.47 -0.02 0.05 0.00 19 1 0.39 0.06 0.52 0.07 0.00 0.04 0.05 -0.01 -0.04 31 32 33 A A A Frequencies -- 1167.3748 1186.3851 1194.5527 Red. masses -- 1.3569 13.2457 1.0611 Frc consts -- 1.0894 10.9844 0.8921 IR Inten -- 6.4742 189.4225 2.5445 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 0.01 0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 0.01 -0.01 -0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 -0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 0.03 -0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.05 0.05 -0.02 0.00 -0.01 0.03 -0.02 -0.03 0.02 8 1 0.31 0.39 -0.31 -0.06 -0.09 0.06 -0.34 -0.42 0.34 9 1 -0.28 0.06 0.16 0.05 -0.03 -0.07 0.24 -0.11 -0.12 10 6 -0.01 -0.05 0.01 0.00 0.01 0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 0.04 0.07 0.04 -0.01 0.00 0.01 12 1 0.27 -0.16 -0.14 -0.22 0.11 0.12 0.25 -0.08 -0.15 13 1 -0.14 0.54 -0.06 0.07 -0.28 0.03 -0.15 0.62 -0.08 14 1 0.16 -0.09 -0.07 -0.18 -0.02 -0.13 0.03 -0.01 -0.01 15 8 0.00 0.02 0.01 -0.10 0.44 0.35 0.00 0.01 0.01 16 8 0.00 0.01 0.00 0.06 0.33 -0.04 0.00 0.00 0.00 17 16 0.00 -0.01 -0.01 0.01 -0.39 -0.16 0.00 -0.01 0.00 18 1 -0.02 0.05 -0.02 -0.23 -0.16 -0.20 -0.01 0.04 0.00 19 1 -0.18 0.03 0.09 -0.01 -0.03 -0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.9428 1308.2338 1322.4689 Red. masses -- 1.3225 1.1632 1.1871 Frc consts -- 1.2626 1.1729 1.2232 IR Inten -- 1.4741 20.4116 26.3402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.03 0.03 -0.03 0.06 0.01 4 6 0.06 0.06 -0.06 -0.02 -0.04 0.03 -0.04 0.03 0.02 5 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 6 6 -0.01 -0.02 0.01 0.01 -0.01 0.00 0.01 0.05 -0.02 7 1 0.09 0.11 -0.05 0.29 0.44 -0.26 0.14 0.21 -0.10 8 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 9 1 0.57 -0.26 -0.30 0.07 -0.02 -0.04 0.09 -0.06 -0.04 10 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 11 6 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.02 0.02 0.00 12 1 -0.54 0.18 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 13 1 -0.03 0.08 0.00 -0.04 0.19 -0.03 0.07 -0.19 0.01 14 1 0.10 -0.05 -0.03 -0.19 0.09 0.13 0.47 -0.21 -0.33 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 -0.01 -0.03 0.15 -0.03 0.13 -0.57 0.15 19 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.15 -0.08 -0.11 37 38 39 A A A Frequencies -- 1359.6966 1382.7528 1447.5012 Red. masses -- 1.9004 1.9397 6.5375 Frc consts -- 2.0700 2.1851 8.0705 IR Inten -- 5.6121 11.2365 20.6807 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.17 -0.17 -0.06 3 6 -0.04 0.10 0.01 0.04 -0.09 0.00 -0.12 0.36 -0.02 4 6 0.07 0.05 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 0.14 0.25 -0.11 0.04 0.16 -0.09 0.06 0.03 -0.02 8 1 -0.25 -0.31 0.25 -0.13 -0.07 0.11 -0.26 -0.20 0.23 9 1 -0.19 0.03 0.11 -0.43 0.19 0.23 -0.05 -0.02 0.04 10 6 -0.05 -0.04 0.04 -0.07 0.00 0.05 0.05 -0.02 -0.03 11 6 0.04 -0.08 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 12 1 0.13 -0.11 -0.05 -0.45 0.16 0.26 -0.01 0.05 0.00 13 1 0.09 -0.42 0.06 -0.09 0.17 0.02 -0.15 0.39 -0.01 14 1 -0.24 0.08 0.20 0.26 -0.07 -0.18 -0.22 0.05 0.11 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.41 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 19 1 0.14 -0.11 -0.10 0.24 -0.15 -0.15 -0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1573.7557 1649.3172 1660.4586 Red. masses -- 8.3960 9.6518 9.8536 Frc consts -- 12.2518 15.4692 16.0067 IR Inten -- 116.0215 80.9640 9.4409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.10 -0.02 0.07 0.31 0.19 -0.26 2 6 0.16 0.00 -0.10 0.03 0.04 -0.03 -0.31 -0.08 0.22 3 6 -0.31 -0.20 0.23 0.43 0.05 -0.25 -0.12 -0.02 0.07 4 6 -0.22 0.39 0.01 -0.35 0.29 0.12 -0.12 0.14 0.03 5 6 0.14 -0.10 -0.06 0.01 0.03 -0.01 -0.24 0.29 0.08 6 6 -0.06 0.08 0.02 0.06 -0.06 -0.02 0.21 -0.40 -0.03 7 1 0.15 -0.14 0.15 -0.15 0.16 0.03 0.06 -0.05 -0.02 8 1 -0.08 -0.01 0.05 0.01 0.10 -0.03 0.18 -0.04 -0.11 9 1 -0.21 0.13 0.08 0.11 -0.01 -0.06 -0.06 -0.15 0.08 10 6 0.20 0.10 -0.20 -0.32 -0.07 0.21 0.11 0.02 -0.07 11 6 0.14 -0.26 -0.06 0.24 -0.27 -0.07 0.11 -0.13 -0.03 12 1 -0.20 0.04 0.11 -0.07 0.05 0.02 -0.02 0.19 -0.05 13 1 -0.07 0.08 0.01 0.02 0.10 -0.05 0.17 -0.11 -0.09 14 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.07 0.05 15 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 17 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.22 0.07 0.01 0.18 0.04 -0.10 0.09 0.01 -0.06 19 1 0.13 0.12 0.02 0.01 -0.19 0.00 0.00 0.06 0.00 43 44 45 A A A Frequencies -- 1735.1750 2707.8319 2718.4217 Red. masses -- 9.6117 1.0960 1.0950 Frc consts -- 17.0505 4.7350 4.7677 IR Inten -- 38.1430 39.5250 50.0084 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.08 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.45 0.51 0.42 8 1 -0.01 -0.26 0.08 0.00 0.00 0.00 -0.02 0.02 0.01 9 1 0.04 -0.18 0.03 0.00 0.00 0.00 -0.01 -0.06 0.03 10 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 11 6 0.01 -0.02 0.00 -0.04 -0.04 0.07 0.00 0.00 0.00 12 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 -0.08 -0.23 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.01 0.00 0.53 -0.28 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.02 0.55 -0.06 -0.57 0.00 0.00 0.00 19 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.16 0.54 -0.20 46 47 48 A A A Frequencies -- 2744.4227 2747.4836 2756.3889 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7490 4.7579 4.8001 IR Inten -- 59.9207 51.7316 80.9308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.07 0.05 8 1 0.37 -0.40 -0.13 -0.39 0.43 0.14 -0.26 0.28 0.09 9 1 0.07 0.37 -0.15 -0.06 -0.32 0.13 0.14 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.09 0.56 -0.22 0.10 0.64 -0.26 0.02 0.12 -0.05 13 1 -0.30 -0.05 0.21 -0.11 -0.02 0.08 0.38 0.06 -0.27 14 1 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 -0.06 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.03 0.04 0.00 -0.05 0.04 0.00 -0.04 19 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 -0.07 0.02 49 50 51 A A A Frequencies -- 2761.3659 2765.7431 2777.0552 Red. masses -- 1.0571 1.0745 1.0530 Frc consts -- 4.7491 4.8427 4.7847 IR Inten -- 208.5141 193.4025 134.9307 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 -0.01 0.00 0.00 7 1 0.03 -0.04 -0.03 0.09 -0.11 -0.08 -0.30 0.39 0.28 8 1 -0.14 0.15 0.05 0.22 -0.24 -0.08 0.07 -0.08 -0.03 9 1 0.03 0.16 -0.07 -0.05 -0.24 0.09 -0.03 -0.14 0.06 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.03 -0.04 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 12 1 -0.01 -0.05 0.02 0.05 0.29 -0.12 0.01 0.07 -0.03 13 1 -0.19 -0.03 0.14 0.60 0.09 -0.43 0.09 0.01 -0.06 14 1 0.04 0.63 -0.37 0.01 0.22 -0.13 0.01 0.13 -0.08 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.38 0.00 0.41 -0.13 0.00 0.14 -0.08 0.00 0.08 19 1 0.02 0.08 -0.03 0.04 0.19 -0.06 -0.17 -0.71 0.22 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 1090.440712228.730112614.16062 X 0.99947 -0.01457 -0.02916 Y 0.01356 0.99931 -0.03468 Z 0.02964 0.03427 0.99897 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07943 0.03886 0.03313 Rotational constants (GHZ): 1.65506 0.80976 0.69037 1 imaginary frequencies ignored. Zero-point vibrational energy 346528.1 (Joules/Mol) 82.82221 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.92 120.40 167.70 251.81 318.89 (Kelvin) 349.55 423.57 435.85 502.86 605.03 626.45 644.88 705.84 803.09 1020.19 1023.83 1067.95 1168.47 1182.79 1227.72 1283.07 1291.15 1364.76 1379.82 1384.07 1417.37 1487.93 1521.20 1591.92 1679.59 1706.94 1718.69 1831.48 1882.25 1902.74 1956.30 1989.47 2082.63 2264.28 2373.00 2389.03 2496.53 3895.96 3911.20 3948.61 3953.01 3965.82 3972.98 3979.28 3995.56 Zero-point correction= 0.131986 (Hartree/Particle) Thermal correction to Energy= 0.142185 Thermal correction to Enthalpy= 0.143129 Thermal correction to Gibbs Free Energy= 0.095952 Sum of electronic and zero-point Energies= 0.126615 Sum of electronic and thermal Energies= 0.136814 Sum of electronic and thermal Enthalpies= 0.137758 Sum of electronic and thermal Free Energies= 0.090582 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.222 38.195 99.291 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.231 Vibrational 87.445 32.233 27.795 Vibration 1 0.597 1.972 4.333 Vibration 2 0.601 1.960 3.803 Vibration 3 0.608 1.936 3.157 Vibration 4 0.627 1.873 2.381 Vibration 5 0.648 1.808 1.946 Vibration 6 0.659 1.774 1.781 Vibration 7 0.689 1.684 1.449 Vibration 8 0.694 1.668 1.401 Vibration 9 0.727 1.576 1.168 Vibration 10 0.783 1.426 0.890 Vibration 11 0.796 1.393 0.841 Vibration 12 0.807 1.365 0.801 Vibration 13 0.846 1.271 0.682 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.732990D-44 -44.134902 -101.624368 Total V=0 0.375082D+17 16.574126 38.163336 Vib (Bot) 0.948946D-58 -58.022759 -133.602339 Vib (Bot) 1 0.323093D+01 0.509328 1.172771 Vib (Bot) 2 0.245965D+01 0.390874 0.900021 Vib (Bot) 3 0.175469D+01 0.244200 0.562291 Vib (Bot) 4 0.114957D+01 0.060537 0.139391 Vib (Bot) 5 0.891840D+00 -0.049713 -0.114469 Vib (Bot) 6 0.805992D+00 -0.093669 -0.215681 Vib (Bot) 7 0.648012D+00 -0.188417 -0.433847 Vib (Bot) 8 0.626748D+00 -0.202907 -0.467211 Vib (Bot) 9 0.528056D+00 -0.277320 -0.638552 Vib (Bot) 10 0.417392D+00 -0.379456 -0.873730 Vib (Bot) 11 0.398479D+00 -0.399594 -0.920100 Vib (Bot) 12 0.383158D+00 -0.416622 -0.959307 Vib (Bot) 13 0.337805D+00 -0.471333 -1.085285 Vib (Bot) 14 0.278939D+00 -0.554490 -1.276761 Vib (V=0) 0.485590D+03 2.686270 6.185365 Vib (V=0) 1 0.376939D+01 0.576271 1.326914 Vib (V=0) 2 0.300996D+01 0.478561 1.101927 Vib (V=0) 3 0.232454D+01 0.366336 0.843520 Vib (V=0) 4 0.175360D+01 0.243931 0.561672 Vib (V=0) 5 0.152244D+01 0.182539 0.420313 Vib (V=0) 6 0.144848D+01 0.160914 0.370518 Vib (V=0) 7 0.131849D+01 0.120075 0.276484 Vib (V=0) 8 0.130176D+01 0.114530 0.263714 Vib (V=0) 9 0.122722D+01 0.088921 0.204748 Vib (V=0) 10 0.115132D+01 0.061195 0.140908 Vib (V=0) 11 0.113936D+01 0.056662 0.130470 Vib (V=0) 12 0.112993D+01 0.053051 0.122155 Vib (V=0) 13 0.110342D+01 0.042740 0.098412 Vib (V=0) 14 0.107254D+01 0.030415 0.070034 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902282D+06 5.955342 13.712682 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005023 0.000003439 0.000004551 2 6 -0.000001536 -0.000008408 -0.000002551 3 6 0.000027799 -0.000026504 -0.000008165 4 6 0.000017307 0.000027742 -0.000008143 5 6 0.000010963 0.000016572 -0.000003267 6 6 -0.000008957 -0.000000971 0.000003856 7 1 -0.000001545 0.000007982 -0.000003592 8 1 -0.000000791 0.000000278 0.000002286 9 1 0.000002615 0.000006511 0.000000318 10 6 -0.000790006 0.000457944 -0.001082361 11 6 0.000181449 0.000038924 0.000210256 12 1 0.000000074 -0.000007476 0.000001096 13 1 -0.000002132 0.000000216 -0.000001314 14 1 -0.000016797 0.000020788 -0.000024216 15 8 -0.000019768 0.000042286 0.000042894 16 8 -0.000198937 -0.000066796 -0.000176172 17 16 0.000780469 -0.000522576 0.001073748 18 1 0.000025058 0.000008007 -0.000016123 19 1 -0.000000243 0.000002041 -0.000013100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082361 RMS 0.000271583 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001352798 RMS 0.000150320 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00556 0.00709 0.00859 0.01080 0.01431 Eigenvalues --- 0.01776 0.01974 0.02275 0.02290 0.02699 Eigenvalues --- 0.02744 0.03050 0.03057 0.03427 0.04547 Eigenvalues --- 0.06423 0.07501 0.08633 0.08790 0.09708 Eigenvalues --- 0.10316 0.10854 0.10939 0.11148 0.11305 Eigenvalues --- 0.13398 0.14794 0.14977 0.16468 0.19056 Eigenvalues --- 0.24126 0.26248 0.26314 0.26680 0.27153 Eigenvalues --- 0.27346 0.27801 0.28040 0.28964 0.35871 Eigenvalues --- 0.40346 0.41956 0.45295 0.46368 0.51952 Eigenvalues --- 0.64130 0.66770 0.69072 0.721011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 63.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028560 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55883 0.00000 0.00000 0.00000 0.00000 2.55883 R2 2.73711 0.00001 0.00000 -0.00001 -0.00001 2.73710 R3 2.05994 0.00000 0.00000 0.00000 0.00000 2.05994 R4 2.76047 -0.00001 0.00000 -0.00003 -0.00003 2.76044 R5 2.05890 -0.00001 0.00000 -0.00003 -0.00003 2.05887 R6 2.75836 0.00000 0.00000 0.00009 0.00009 2.75845 R7 2.59577 0.00004 0.00000 0.00006 0.00006 2.59584 R8 2.75708 0.00000 0.00000 -0.00001 -0.00001 2.75706 R9 2.58862 -0.00003 0.00000 0.00000 0.00000 2.58863 R10 2.55837 0.00000 0.00000 0.00000 0.00000 2.55837 R11 2.06050 -0.00001 0.00000 -0.00003 -0.00003 2.06046 R12 2.05551 0.00000 0.00000 0.00000 0.00000 2.05552 R13 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 R14 4.43942 -0.00135 0.00000 0.00000 0.00000 4.43942 R15 2.04496 0.00000 0.00000 -0.00002 -0.00002 2.04494 R16 2.04727 0.00003 0.00000 0.00011 0.00011 2.04738 R17 3.92623 0.00019 0.00000 0.00000 0.00000 3.92623 R18 2.05005 -0.00004 0.00000 -0.00013 -0.00013 2.04992 R19 2.69310 -0.00006 0.00000 -0.00013 -0.00013 2.69297 R20 2.74438 0.00001 0.00000 0.00001 0.00001 2.74438 R21 4.07474 0.00003 0.00000 0.00057 0.00057 4.07531 A1 2.10857 0.00001 0.00000 0.00003 0.00003 2.10860 A2 2.12093 -0.00001 0.00000 -0.00002 -0.00002 2.12091 A3 2.05367 0.00000 0.00000 -0.00001 -0.00001 2.05366 A4 2.12229 -0.00001 0.00000 -0.00003 -0.00003 2.12226 A5 2.11828 0.00001 0.00000 0.00001 0.00001 2.11829 A6 2.04262 0.00001 0.00000 0.00002 0.00002 2.04264 A7 2.05171 0.00000 0.00000 -0.00001 -0.00001 2.05170 A8 2.10224 0.00004 0.00000 0.00003 0.00003 2.10227 A9 2.12251 -0.00004 0.00000 -0.00003 -0.00003 2.12248 A10 2.06156 0.00002 0.00000 0.00003 0.00003 2.06159 A11 2.11133 -0.00009 0.00000 -0.00008 -0.00008 2.11125 A12 2.10332 0.00007 0.00000 0.00004 0.00004 2.10336 A13 2.12370 -0.00002 0.00000 -0.00006 -0.00006 2.12364 A14 2.04178 0.00001 0.00000 0.00003 0.00003 2.04181 A15 2.11765 0.00001 0.00000 0.00003 0.00003 2.11768 A16 2.09802 0.00001 0.00000 0.00003 0.00003 2.09806 A17 2.05783 0.00000 0.00000 -0.00001 -0.00001 2.05782 A18 2.12730 0.00000 0.00000 -0.00002 -0.00002 2.12728 A19 2.14564 0.00000 0.00000 -0.00005 -0.00005 2.14559 A20 2.11937 0.00000 0.00000 -0.00004 -0.00004 2.11933 A21 1.96375 0.00001 0.00000 0.00016 0.00016 1.96390 A22 2.13189 0.00001 0.00000 0.00004 0.00004 2.13193 A23 1.71105 -0.00010 0.00000 0.00015 0.00015 1.71120 A24 2.16220 0.00002 0.00000 0.00002 0.00002 2.16221 A25 1.73690 0.00010 0.00000 -0.00076 -0.00076 1.73614 A26 1.97970 -0.00003 0.00000 -0.00002 -0.00002 1.97968 A27 2.12519 -0.00013 0.00000 -0.00016 -0.00016 2.12503 A28 1.99027 -0.00008 0.00000 -0.00016 -0.00016 1.99012 A29 2.28103 -0.00001 0.00000 0.00000 0.00000 2.28103 D1 -0.01471 -0.00001 0.00000 -0.00006 -0.00006 -0.01477 D2 3.12894 -0.00002 0.00000 0.00003 0.00003 3.12897 D3 3.13225 0.00000 0.00000 -0.00008 -0.00008 3.13217 D4 -0.00729 -0.00001 0.00000 0.00001 0.00001 -0.00728 D5 0.00195 0.00001 0.00000 0.00017 0.00017 0.00212 D6 -3.13249 0.00001 0.00000 0.00016 0.00016 -3.13233 D7 3.13838 0.00000 0.00000 0.00019 0.00019 3.13857 D8 0.00394 0.00000 0.00000 0.00018 0.00018 0.00412 D9 0.00173 0.00000 0.00000 -0.00014 -0.00014 0.00159 D10 3.02092 -0.00004 0.00000 -0.00022 -0.00022 3.02071 D11 3.14136 0.00000 0.00000 -0.00023 -0.00023 3.14113 D12 -0.12264 -0.00003 0.00000 -0.00030 -0.00030 -0.12294 D13 0.02262 0.00002 0.00000 0.00023 0.00023 0.02285 D14 3.03817 0.00000 0.00000 0.00015 0.00015 3.03832 D15 -2.99506 0.00005 0.00000 0.00030 0.00030 -2.99476 D16 0.02048 0.00003 0.00000 0.00022 0.00022 0.02071 D17 2.80567 0.00002 0.00000 -0.00009 -0.00009 2.80558 D18 0.03879 0.00000 0.00000 -0.00032 -0.00032 0.03847 D19 -0.46337 -0.00001 0.00000 -0.00016 -0.00016 -0.46354 D20 3.05293 -0.00002 0.00000 -0.00040 -0.00040 3.05253 D21 -0.03602 -0.00002 0.00000 -0.00013 -0.00013 -0.03616 D22 3.11687 -0.00001 0.00000 -0.00012 -0.00012 3.11675 D23 -3.05218 0.00001 0.00000 -0.00004 -0.00004 -3.05221 D24 0.10072 0.00001 0.00000 -0.00002 -0.00002 0.10070 D25 -2.90613 0.00008 0.00000 0.00066 0.00066 -2.90547 D26 -1.04533 0.00013 0.00000 -0.00015 -0.00015 -1.04549 D27 0.39208 -0.00001 0.00000 0.00033 0.00033 0.39240 D28 0.10641 0.00006 0.00000 0.00057 0.00057 0.10698 D29 1.96721 0.00011 0.00000 -0.00024 -0.00024 1.96697 D30 -2.87857 -0.00003 0.00000 0.00024 0.00024 -2.87833 D31 0.02392 0.00001 0.00000 -0.00007 -0.00007 0.02385 D32 -3.12512 0.00001 0.00000 -0.00006 -0.00006 -3.12518 D33 -3.12946 0.00000 0.00000 -0.00009 -0.00009 -3.12955 D34 0.00469 0.00000 0.00000 -0.00008 -0.00008 0.00461 D35 0.69806 -0.00001 0.00000 0.00013 0.00013 0.69819 D36 2.87361 0.00001 0.00000 0.00000 0.00000 2.87362 D37 -1.77682 -0.00003 0.00000 -0.00047 -0.00047 -1.77729 D38 -2.34397 0.00001 0.00000 -0.00033 -0.00033 -2.34429 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001013 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-4.239980D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3541 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4484 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4608 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4597 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3736 -DE/DX = 0.0 ! ! R8 R(4,5) 1.459 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3698 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3538 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.083 -DE/DX = 0.0 ! ! R14 R(10,17) 2.3492 -DE/DX = -0.0014 ! ! R15 R(10,19) 1.0821 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0834 -DE/DX = 0.0 ! ! R17 R(11,16) 2.0777 -DE/DX = 0.0002 ! ! R18 R(11,18) 1.0848 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4251 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.4523 -DE/DX = 0.0 ! ! R21 R(16,18) 2.1563 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8122 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5203 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6668 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5983 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3683 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0334 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5542 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4496 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6107 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1187 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9702 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 120.5113 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 121.6793 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9851 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3324 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2079 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9052 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8856 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9359 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.4311 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.5144 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1484 -DE/DX = 0.0 ! ! A23 A(4,11,16) 98.0361 -DE/DX = -0.0001 ! ! A24 A(4,11,18) 123.8848 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.5172 -DE/DX = 0.0001 ! ! A26 A(14,11,18) 113.4286 -DE/DX = 0.0 ! ! A27 A(11,16,17) 121.7645 -DE/DX = -0.0001 ! ! A28 A(17,16,18) 114.0343 -DE/DX = -0.0001 ! ! A29 A(15,17,16) 130.6935 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8426 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.275 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4648 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4176 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1116 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4786 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.8158 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2256 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0992 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.0861 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9865 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.0266 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.296 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0742 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6045 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.1737 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.7531 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 2.2223 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -26.5493 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.9199 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -2.064 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.5835 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.8768 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.7708 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.5091 -DE/DX = 0.0001 ! ! D26 D(3,4,11,16) -59.8933 -DE/DX = 0.0001 ! ! D27 D(3,4,11,18) 22.4643 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.0968 -DE/DX = 0.0001 ! ! D29 D(5,4,11,16) 112.7126 -DE/DX = 0.0001 ! ! D30 D(5,4,11,18) -164.9298 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3706 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.0559 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.305 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2685 -DE/DX = 0.0 ! ! D35 D(4,11,16,17) 39.9961 -DE/DX = 0.0 ! ! D36 D(14,11,16,17) 164.646 -DE/DX = 0.0 ! ! D37 D(11,16,17,15) -101.8044 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 16:08:12 2016.