Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9688. 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 28-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene Redundant Op t.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 -2.99803 -0.93119 -0.16235 C -1.72495 -1.48983 -0.04083 C -0.60532 -0.66521 0.16356 C -0.77941 0.73124 0.22359 C -2.06027 1.28435 0.09785 C -3.16867 0.45584 -0.08671 H 0.78959 -2.30731 -0.01695 H -3.86169 -1.57711 -0.31517 H -1.60161 -2.56974 -0.09678 C 0.73761 -1.26652 0.35323 C 0.42656 1.6146 0.37226 H -2.19268 2.36487 0.142 H -4.16338 0.88834 -0.17717 H 0.85359 1.58251 1.3931 O 1.67865 1.44509 -1.19097 S 2.37193 -0.04972 -0.8676 O 3.69619 0.14272 -0.27142 H 0.234 2.67066 0.0947 H 0.96988 -1.34006 1.43919 Add virtual bond connecting atoms O15 and C11 Dist= 3.80D+00. The following ModRedundant input section has been read: B 11 15 F B 10 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4055 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4085 estimate D2E/DX2 ! ! R7 R(3,10) 1.4836 estimate D2E/DX2 ! ! R8 R(4,5) 1.4008 estimate D2E/DX2 ! ! R9 R(4,11) 1.5023 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.1059 estimate D2E/DX2 ! ! R14 R(10,16) 2.3753 Frozen ! ! R15 R(10,19) 1.113 estimate D2E/DX2 ! ! R16 R(11,14) 1.107 estimate D2E/DX2 ! ! R17 R(11,15) 2.01 Frozen ! ! R18 R(11,18) 1.1088 estimate D2E/DX2 ! ! R19 R(15,16) 1.6792 estimate D2E/DX2 ! ! R20 R(16,17) 1.465 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2153 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8775 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9072 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2988 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7421 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9573 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3024 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.125 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.5484 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0425 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.2068 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.7123 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2309 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9388 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8302 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9001 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0497 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0494 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.4084 estimate D2E/DX2 ! ! A20 A(3,10,19) 109.9032 estimate D2E/DX2 ! ! A21 A(7,10,19) 104.751 estimate D2E/DX2 ! ! A22 A(4,11,14) 112.5742 estimate D2E/DX2 ! ! A23 A(4,11,15) 111.9324 estimate D2E/DX2 ! ! A24 A(4,11,18) 113.3201 estimate D2E/DX2 ! ! A25 A(14,11,15) 118.3232 estimate D2E/DX2 ! ! A26 A(14,11,18) 108.9923 estimate D2E/DX2 ! ! A27 A(15,11,18) 89.6458 estimate D2E/DX2 ! ! A28 A(11,15,16) 100.5144 estimate D2E/DX2 ! ! A29 A(15,16,17) 109.5509 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2492 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.7517 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.6658 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.1633 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.626 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.7128 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.4591 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.2021 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.9774 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 177.244 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.5211 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -2.2574 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8395 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -176.9226 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -177.3743 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 4.8636 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 19.2862 estimate D2E/DX2 ! ! D18 D(2,3,10,19) -96.9584 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -162.5147 estimate D2E/DX2 ! ! D20 D(4,3,10,19) 81.2407 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.026 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -179.8447 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 177.7539 estimate D2E/DX2 ! ! D24 D(11,4,5,12) -2.1168 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -73.8317 estimate D2E/DX2 ! ! D26 D(3,4,11,15) 62.3299 estimate D2E/DX2 ! ! D27 D(3,4,11,18) 161.9039 estimate D2E/DX2 ! ! D28 D(5,4,11,14) 108.4216 estimate D2E/DX2 ! ! D29 D(5,4,11,15) -115.4168 estimate D2E/DX2 ! ! D30 D(5,4,11,18) -15.8428 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -0.7622 estimate D2E/DX2 ! ! D32 D(4,5,6,13) 179.5766 estimate D2E/DX2 ! ! D33 D(12,5,6,1) 179.1087 estimate D2E/DX2 ! ! D34 D(12,5,6,13) -0.5525 estimate D2E/DX2 ! ! D35 D(4,11,15,16) -74.6707 estimate D2E/DX2 ! ! D36 D(14,11,15,16) 58.7324 estimate D2E/DX2 ! ! D37 D(18,11,15,16) 170.2247 estimate D2E/DX2 ! ! D38 D(11,15,16,17) -100.8526 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998026 -0.931187 -0.162347 2 6 0 -1.724954 -1.489827 -0.040831 3 6 0 -0.605318 -0.665207 0.163562 4 6 0 -0.779413 0.731240 0.223591 5 6 0 -2.060271 1.284349 0.097847 6 6 0 -3.168674 0.455840 -0.086710 7 1 0 0.789588 -2.307311 -0.016948 8 1 0 -3.861694 -1.577110 -0.315172 9 1 0 -1.601609 -2.569736 -0.096784 10 6 0 0.737613 -1.266520 0.353225 11 6 0 0.426564 1.614596 0.372262 12 1 0 -2.192679 2.364869 0.141997 13 1 0 -4.163385 0.888339 -0.177165 14 1 0 0.853590 1.582507 1.393103 15 8 0 1.678650 1.445093 -1.190973 16 16 0 2.371929 -0.049717 -0.867601 17 8 0 3.696191 0.142723 -0.271420 18 1 0 0.234000 2.670663 0.094703 19 1 0 0.969884 -1.340058 1.439192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395549 0.000000 3 C 2.429406 1.405475 0.000000 4 C 2.799081 2.428396 1.408537 0.000000 5 C 2.419852 2.797807 2.433511 1.400835 0.000000 6 C 1.399530 2.423232 2.808946 2.425015 1.396082 7 H 4.032478 2.644196 2.162141 3.428180 4.586382 8 H 1.089263 2.156047 3.415368 3.888342 3.406414 9 H 2.153862 1.088370 2.165088 3.416883 3.886158 10 C 3.785929 2.503873 1.483581 2.511816 3.794773 11 C 4.300539 3.799621 2.511143 1.502265 2.523631 12 H 3.406640 3.887271 3.420751 2.161648 1.089497 13 H 2.160777 3.408842 3.897363 3.411239 2.157671 14 H 4.855206 4.259612 2.948288 2.181539 3.202682 15 O 5.345660 4.639085 3.391850 2.924492 3.958084 16 S 5.487330 4.420624 3.210316 3.425135 4.728237 17 O 6.780688 5.666322 4.398289 4.541192 5.880181 18 H 4.846173 4.600603 3.440527 2.192026 2.680589 19 H 4.298420 3.078157 2.136333 2.971195 4.227122 6 7 8 9 10 6 C 0.000000 7 H 4.827806 0.000000 8 H 2.159944 4.717685 0.000000 9 H 3.407331 2.406878 2.478101 0.000000 10 C 4.291753 1.105882 4.657987 2.715297 0.000000 11 C 3.805142 3.957856 5.389685 4.673556 2.897921 12 H 2.156215 5.545128 4.305092 4.975611 4.670997 13 H 1.088433 5.896591 2.487670 4.304351 5.380010 14 H 4.431459 4.137998 5.927503 5.048652 3.035087 15 O 5.068981 4.031043 6.371511 5.298698 3.259286 16 S 5.618155 2.885159 6.441752 4.767983 2.375293 17 O 6.874484 3.809956 7.751217 5.954378 3.336065 18 H 4.064055 5.010127 5.914920 5.555890 3.977671 19 H 4.762488 1.757393 5.145691 3.237886 1.112961 11 12 13 14 15 11 C 0.000000 12 H 2.734294 0.000000 13 H 4.679418 2.483080 0.000000 14 H 1.107022 3.384835 5.302608 0.000000 15 O 2.010013 4.196425 5.955431 2.716073 0.000000 16 S 2.844582 5.261669 6.638297 3.174947 1.679186 17 O 3.642966 6.307745 7.895427 3.594996 2.571424 18 H 1.108782 2.446327 4.752640 1.803834 2.289541 19 H 3.188027 5.040933 5.824845 2.925241 3.895791 16 17 18 19 16 S 0.000000 17 O 1.464969 0.000000 18 H 3.591273 4.302476 0.000000 19 H 2.991990 3.543668 4.293607 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.180706 -0.777350 -0.348653 2 6 0 -1.978062 -1.445971 -0.115951 3 6 0 -0.825770 -0.727314 0.246147 4 6 0 -0.892977 0.675689 0.351224 5 6 0 -2.103304 1.339619 0.113227 6 6 0 -3.246996 0.615405 -0.228136 7 1 0 0.444421 -2.473929 0.142211 8 1 0 -4.070893 -1.341671 -0.623614 9 1 0 -1.936206 -2.529642 -0.207896 10 6 0 0.435041 -1.446863 0.552117 11 6 0 0.355766 1.447572 0.670034 12 1 0 -2.152771 2.425102 0.192498 13 1 0 -4.187500 1.133689 -0.405681 14 1 0 0.662196 1.341726 1.728521 15 8 0 1.756909 1.230430 -0.754677 16 16 0 2.287684 -0.328675 -0.427365 17 8 0 3.548244 -0.271304 0.316834 18 1 0 0.280671 2.525688 0.422194 19 1 0 0.537971 -1.579882 1.652296 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3131344 0.5825556 0.4990778 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.4822686904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.767553368723E-01 A.U. after 22 cycles NFock= 21 Conv=0.62D-08 -V/T= 1.0023 ********************************************************************** 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 -- -1.13313 -1.11277 -1.01072 -0.98850 -0.97830 Alpha occ. eigenvalues -- -0.89430 -0.84787 -0.78844 -0.76527 -0.72730 Alpha occ. eigenvalues -- -0.63486 -0.59798 -0.58224 -0.56949 -0.54995 Alpha occ. eigenvalues -- -0.53403 -0.52019 -0.51712 -0.50953 -0.48972 Alpha occ. eigenvalues -- -0.47438 -0.46398 -0.45372 -0.44098 -0.40503 Alpha occ. eigenvalues -- -0.38941 -0.37220 -0.35983 -0.30121 Alpha virt. eigenvalues -- -0.05312 -0.03578 0.00208 0.00658 0.03513 Alpha virt. eigenvalues -- 0.04335 0.08346 0.11389 0.13892 0.15831 Alpha virt. eigenvalues -- 0.16157 0.16494 0.16878 0.17296 0.17701 Alpha virt. eigenvalues -- 0.18078 0.19259 0.19356 0.20087 0.20485 Alpha virt. eigenvalues -- 0.20879 0.21226 0.21551 0.21670 0.21934 Alpha virt. eigenvalues -- 0.21961 0.24115 0.25418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.050869 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.266388 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.802895 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.195669 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.064625 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.219353 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843461 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857243 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836901 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.618880 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.928316 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856603 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.843025 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847805 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.621115 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.840325 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.620786 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853185 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 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.832552 Mulliken charges: 1 1 C -0.050869 2 C -0.266388 3 C 0.197105 4 C -0.195669 5 C -0.064625 6 C -0.219353 7 H 0.156539 8 H 0.142757 9 H 0.163099 10 C -0.618880 11 C 0.071684 12 H 0.143397 13 H 0.156975 14 H 0.152195 15 O -0.621115 16 S 1.159675 17 O -0.620786 18 H 0.146815 19 H 0.167448 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091887 2 C -0.103289 3 C 0.197105 4 C -0.195669 5 C 0.078771 6 C -0.062379 10 C -0.294893 11 C 0.370694 15 O -0.621115 16 S 1.159675 17 O -0.620786 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6338 Y= -0.0636 Z= 0.7096 Tot= 4.6882 N-N= 3.294822686904D+02 E-N=-5.882193269640D+02 KE=-3.376679969510D+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 0.005982752 -0.006721658 0.000112262 2 6 -0.010830728 -0.001224116 -0.004012362 3 6 0.034296756 -0.007178844 0.003073815 4 6 0.042161691 0.011913573 -0.007169688 5 6 -0.008764959 0.001948234 -0.005235111 6 6 0.003015455 0.008740455 0.001960504 7 1 0.008400938 0.014303005 -0.003538052 8 1 -0.000465924 -0.000224481 0.000090857 9 1 0.000401709 0.000002981 -0.000048695 10 6 0.000031234 0.014012327 -0.003734298 11 6 -0.016517370 0.013368897 -0.037142727 12 1 -0.000350098 0.000368581 -0.000156974 13 1 0.000162153 0.000048793 0.000286432 14 1 0.020150586 -0.011065230 -0.021156412 15 8 -0.039753009 -0.051907518 0.093282014 16 16 -0.029991500 0.019417908 -0.000134271 17 8 -0.024292135 -0.008443402 0.004331167 18 1 0.006749916 -0.007621839 -0.004391799 19 1 0.009612533 0.010262333 -0.016416662 ------------------------------------------------------------------- Cartesian Forces: Max 0.093282014 RMS 0.019846146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082582604 RMS 0.016457446 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00350 0.00983 0.01260 0.01542 0.01571 Eigenvalues --- 0.01819 0.02071 0.02087 0.02104 0.02117 Eigenvalues --- 0.02118 0.02129 0.02451 0.05514 0.06891 Eigenvalues --- 0.08098 0.11697 0.14222 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21999 Eigenvalues --- 0.22422 0.22873 0.24477 0.24990 0.24990 Eigenvalues --- 0.25000 0.31936 0.32289 0.32729 0.32917 Eigenvalues --- 0.33040 0.34119 0.34871 0.34898 0.34994 Eigenvalues --- 0.35002 0.38474 0.40932 0.41522 0.44699 Eigenvalues --- 0.45314 0.45849 0.46193 0.895541000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-6.48860644D-02 EMin= 3.49674442D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.889 Iteration 1 RMS(Cart)= 0.14751703 RMS(Int)= 0.02943429 Iteration 2 RMS(Cart)= 0.06919996 RMS(Int)= 0.00682265 Iteration 3 RMS(Cart)= 0.00559689 RMS(Int)= 0.00374361 Iteration 4 RMS(Cart)= 0.00004287 RMS(Int)= 0.00374356 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00374356 Iteration 1 RMS(Cart)= 0.00117166 RMS(Int)= 0.00019091 Iteration 2 RMS(Cart)= 0.00007155 RMS(Int)= 0.00019629 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00019696 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00019700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63721 -0.00306 0.00000 -0.00556 -0.00488 2.63233 R2 2.64473 0.00791 0.00000 0.01278 0.01375 2.65848 R3 2.05841 0.00049 0.00000 0.00105 0.00105 2.05946 R4 2.65596 0.00616 0.00000 0.01099 0.01070 2.66666 R5 2.05672 0.00005 0.00000 0.00010 0.00010 2.05682 R6 2.66175 0.00067 0.00000 0.00276 -0.00012 2.66163 R7 2.80356 -0.02385 0.00000 -0.05313 -0.05178 2.75179 R8 2.64719 0.00537 0.00000 0.00959 0.00892 2.65612 R9 2.83887 -0.04147 0.00000 -0.09316 -0.09676 2.74211 R10 2.63821 -0.00490 0.00000 -0.00854 -0.00822 2.62999 R11 2.05885 0.00040 0.00000 0.00086 0.00086 2.05972 R12 2.05684 -0.00015 0.00000 -0.00033 -0.00033 2.05651 R13 2.08981 -0.01188 0.00000 -0.02673 -0.02673 2.06309 R14 4.48865 -0.06159 0.00000 0.00000 0.00000 4.48865 R15 2.10319 -0.01469 0.00000 -0.03369 -0.03369 2.06951 R16 2.09197 -0.01142 0.00000 -0.02576 -0.02576 2.06621 R17 3.79838 -0.08258 0.00000 0.00000 0.00000 3.79837 R18 2.09529 -0.00733 0.00000 -0.01662 -0.01662 2.07867 R19 3.17320 -0.04806 0.00000 -0.09562 -0.09436 3.07884 R20 2.76839 -0.02131 0.00000 -0.01972 -0.01972 2.74867 A1 2.09815 0.00218 0.00000 0.00601 0.00633 2.10448 A2 2.09226 -0.00099 0.00000 -0.00262 -0.00279 2.08947 A3 2.09277 -0.00119 0.00000 -0.00340 -0.00357 2.08920 A4 2.09961 -0.00151 0.00000 -0.00370 -0.00465 2.09496 A5 2.08989 0.00114 0.00000 0.00336 0.00383 2.09373 A6 2.09365 0.00036 0.00000 0.00026 0.00070 2.09435 A7 2.08222 -0.00241 0.00000 -0.00634 -0.00641 2.07581 A8 2.09658 0.00935 0.00000 0.02265 0.02681 2.12339 A9 2.10397 -0.00699 0.00000 -0.01681 -0.02097 2.08299 A10 2.09514 0.00423 0.00000 0.01080 0.01317 2.10831 A11 2.08055 -0.00979 0.00000 -0.02007 -0.02985 2.05071 A12 2.10683 0.00562 0.00000 0.01003 0.01720 2.12403 A13 2.09843 -0.00325 0.00000 -0.00868 -0.01041 2.08802 A14 2.09333 0.00196 0.00000 0.00565 0.00651 2.09984 A15 2.09143 0.00129 0.00000 0.00303 0.00389 2.09532 A16 2.09265 0.00073 0.00000 0.00169 0.00164 2.09429 A17 2.09526 -0.00022 0.00000 -0.00028 -0.00026 2.09500 A18 2.09526 -0.00051 0.00000 -0.00142 -0.00139 2.09387 A19 1.96190 0.01419 0.00000 0.07609 0.07004 2.03194 A20 1.91817 0.01758 0.00000 0.09054 0.08437 2.00255 A21 1.82825 0.00181 0.00000 0.04801 0.03856 1.86681 A22 1.96479 0.01233 0.00000 0.04445 0.03872 2.00351 A23 1.95359 -0.01218 0.00000 -0.04650 -0.05822 1.89537 A24 1.97781 0.01405 0.00000 0.08014 0.07895 2.05676 A25 2.06513 -0.01478 0.00000 -0.09712 -0.09700 1.96813 A26 1.90227 0.00307 0.00000 0.04744 0.04018 1.94246 A27 1.56461 -0.00338 0.00000 -0.02710 -0.01715 1.54747 A28 1.75431 0.04606 0.00000 0.13953 0.12219 1.87650 A29 1.91202 0.01601 0.00000 0.04522 0.04522 1.95724 D1 0.00435 -0.00012 0.00000 -0.00243 -0.00201 0.00234 D2 3.13726 -0.00105 0.00000 -0.01278 -0.01175 3.12551 D3 -3.13576 0.00056 0.00000 0.00581 0.00564 -3.13012 D4 -0.00285 -0.00037 0.00000 -0.00454 -0.00410 -0.00695 D5 0.01093 0.00072 0.00000 0.00805 0.00758 0.01851 D6 -3.13658 0.00054 0.00000 0.00671 0.00627 -3.13031 D7 -3.13215 0.00004 0.00000 -0.00019 -0.00007 -3.13222 D8 0.00353 -0.00014 0.00000 -0.00154 -0.00138 0.00215 D9 -0.01706 -0.00095 0.00000 -0.01070 -0.01010 -0.02716 D10 3.09349 -0.00248 0.00000 -0.02939 -0.02723 3.06626 D11 3.13323 -0.00002 0.00000 -0.00034 -0.00038 3.13286 D12 -0.03940 -0.00156 0.00000 -0.01903 -0.01751 -0.05691 D13 0.01465 0.00153 0.00000 0.01855 0.01722 0.03187 D14 -3.08788 -0.00037 0.00000 -0.00351 -0.00371 -3.09159 D15 -3.09577 0.00277 0.00000 0.03660 0.03309 -3.06268 D16 0.08489 0.00087 0.00000 0.01454 0.01216 0.09704 D17 0.33661 0.00995 0.00000 0.06946 0.07181 0.40842 D18 -1.69224 -0.01212 0.00000 -0.09405 -0.09819 -1.79044 D19 -2.83642 0.00848 0.00000 0.05073 0.05488 -2.78154 D20 1.41792 -0.01359 0.00000 -0.11278 -0.11513 1.30279 D21 0.00045 -0.00098 0.00000 -0.01319 -0.01191 -0.01145 D22 -3.13888 -0.00085 0.00000 -0.01115 -0.01048 3.13382 D23 3.10239 0.00060 0.00000 0.00852 0.00885 3.11124 D24 -0.03695 0.00073 0.00000 0.01057 0.01027 -0.02667 D25 -1.28861 0.02277 0.00000 0.19715 0.19899 -1.08962 D26 1.08786 0.00093 0.00000 0.05072 0.04328 1.13114 D27 2.82576 -0.00249 0.00000 0.03353 0.02665 2.85240 D28 1.89231 0.02090 0.00000 0.17493 0.17797 2.07028 D29 -2.01440 -0.00095 0.00000 0.02850 0.02226 -1.99215 D30 -0.27651 -0.00436 0.00000 0.01131 0.00563 -0.27088 D31 -0.01330 -0.00014 0.00000 -0.00015 -0.00057 -0.01387 D32 3.13420 0.00003 0.00000 0.00119 0.00074 3.13494 D33 3.12604 -0.00027 0.00000 -0.00219 -0.00199 3.12404 D34 -0.00964 -0.00009 0.00000 -0.00085 -0.00068 -0.01033 D35 -1.30325 0.01803 0.00000 0.18559 0.18726 -1.11599 D36 1.02507 0.00782 0.00000 0.09924 0.09978 1.12486 D37 2.97098 0.00638 0.00000 0.11841 0.11897 3.08995 D38 -1.76021 0.03622 0.00000 0.39959 0.39959 -1.36062 Item Value Threshold Converged? Maximum Force 0.048031 0.000450 NO RMS Force 0.012343 0.000300 NO Maximum Displacement 0.963360 0.001800 NO RMS Displacement 0.196693 0.001200 NO Predicted change in Energy=-4.556266D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.923467 -0.940439 -0.222185 2 6 0 -1.645669 -1.472176 -0.064562 3 6 0 -0.552103 -0.618185 0.192581 4 6 0 -0.772258 0.771682 0.252605 5 6 0 -2.064349 1.302959 0.098222 6 6 0 -3.137630 0.446928 -0.130246 7 1 0 0.995355 -2.140535 0.070134 8 1 0 -3.766064 -1.605636 -0.409939 9 1 0 -1.493758 -2.548371 -0.122752 10 6 0 0.781225 -1.141536 0.454896 11 6 0 0.383762 1.624962 0.455367 12 1 0 -2.226765 2.379336 0.153299 13 1 0 -4.141262 0.851900 -0.244396 14 1 0 0.908572 1.468776 1.401773 15 8 0 1.592815 1.456476 -1.141492 16 16 0 2.122933 -0.083193 -1.194876 17 8 0 3.186403 -0.330461 -0.233860 18 1 0 0.277496 2.696266 0.229577 19 1 0 1.076751 -1.135206 1.509384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392967 0.000000 3 C 2.428837 1.411137 0.000000 4 C 2.790069 2.428650 1.408475 0.000000 5 C 2.423546 2.811256 2.446750 1.405557 0.000000 6 C 1.406807 2.431712 2.814895 2.418063 1.391732 7 H 4.108874 2.727609 2.174205 3.411562 4.606541 8 H 1.089820 2.152481 3.415792 3.879881 3.407929 9 H 2.153927 1.088421 2.170661 3.418217 3.899634 10 C 3.771422 2.503792 1.456183 2.472778 3.768297 11 C 4.240062 3.739141 2.444710 1.451062 2.494892 12 H 3.412812 3.901189 3.433827 2.170255 1.089954 13 H 2.167025 3.414917 3.903097 3.406411 2.152768 14 H 4.808958 4.162149 2.819774 2.152142 3.250384 15 O 5.194914 4.497172 3.268737 2.829491 3.864623 16 S 5.210292 4.172438 3.060566 3.347856 4.596395 17 O 6.140254 4.968007 3.773733 4.137918 5.508969 18 H 4.865786 4.600107 3.416897 2.192381 2.728149 19 H 4.363257 3.162661 2.157417 2.938460 4.219305 6 7 8 9 10 6 C 0.000000 7 H 4.880233 0.000000 8 H 2.164757 4.815360 0.000000 9 H 3.416751 2.529667 2.476812 0.000000 10 C 4.268845 1.091738 4.652007 2.736496 0.000000 11 C 3.759110 3.834243 5.329782 4.612593 2.794904 12 H 2.155058 5.551415 4.308907 4.989569 4.640636 13 H 1.088260 5.953019 2.491518 4.311139 5.356648 14 H 4.445560 3.848106 5.881031 4.922686 2.779662 15 O 4.941550 3.842328 6.215246 5.157864 3.155440 16 S 5.393328 2.665396 6.133044 4.506329 2.375293 17 O 6.372477 2.858229 7.070634 5.180287 2.630039 18 H 4.105128 4.892381 5.938494 5.546864 3.877272 19 H 4.790881 1.757485 5.230484 3.356847 1.095135 11 12 13 14 15 11 C 0.000000 12 H 2.734077 0.000000 13 H 4.643613 2.481234 0.000000 14 H 1.093391 3.495446 5.347077 0.000000 15 O 2.010013 4.137312 5.835232 2.633731 0.000000 16 S 2.943774 5.177016 6.404526 3.259734 1.629250 17 O 3.486188 6.065912 7.422450 3.331826 2.560559 18 H 1.099985 2.525388 4.811627 1.810809 2.268695 19 H 3.034751 5.010408 5.852521 2.611626 3.743032 16 17 18 19 16 S 0.000000 17 O 1.454531 0.000000 18 H 3.627685 4.223458 0.000000 19 H 3.084518 2.852569 4.117875 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 -2.983374 -0.904200 -0.406535 2 6 0 -1.759685 -1.490389 -0.091374 3 6 0 -0.679831 -0.686736 0.332142 4 6 0 -0.853713 0.709475 0.396635 5 6 0 -2.092010 1.295721 0.082744 6 6 0 -3.155750 0.488643 -0.309684 7 1 0 0.811619 -2.267973 0.381495 8 1 0 -3.817085 -1.530807 -0.722759 9 1 0 -1.641830 -2.570513 -0.155417 10 6 0 0.584939 -1.268862 0.758704 11 6 0 0.295327 1.510950 0.774688 12 1 0 -2.219837 2.376515 0.142290 13 1 0 -4.118669 0.936207 -0.547979 14 1 0 0.680584 1.314997 1.779020 15 8 0 1.702737 1.324940 -0.648250 16 16 0 2.176963 -0.233640 -0.668108 17 8 0 3.090106 -0.542746 0.421059 18 1 0 0.261021 2.589920 0.563467 19 1 0 0.734634 -1.295279 1.843238 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1444213 0.6486715 0.5551894 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.7804767680 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\bt1215\Year 3 TS Lab\Diels-Alder Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.001589 -0.000142 -0.011038 Ang= 1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.545131292714E-01 A.U. after 20 cycles NFock= 19 Conv=0.35D-08 -V/T= 1.0016 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 0.007769790 -0.006850455 0.000446350 2 6 -0.013348561 -0.000216951 -0.006917742 3 6 0.020865619 -0.012932387 0.011108681 4 6 0.023273273 0.009130656 -0.004085225 5 6 -0.012820367 -0.001332341 -0.008389550 6 6 0.003276417 0.008582457 0.001443647 7 1 -0.000676865 0.003046628 0.002407479 8 1 -0.000579852 0.000224802 0.000227564 9 1 0.000727555 0.000427723 0.000210181 10 6 -0.014713941 -0.001522323 -0.037975985 11 6 0.003900025 0.020475906 -0.030145827 12 1 0.000493658 -0.000156210 0.000194514 13 1 -0.000094188 -0.000658706 0.000453283 14 1 0.018847317 -0.007946914 -0.014850412 15 8 -0.032986551 -0.045426220 0.055954974 16 16 -0.033271370 0.023071049 0.061383664 17 8 0.013700656 0.002176685 -0.014074143 18 1 0.002957711 -0.004738794 -0.003913480 19 1 0.012679674 0.014645395 -0.013477973 ------------------------------------------------------------------- Cartesian Forces: Max 0.061383664 RMS 0.017951656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.080575479 RMS 0.016287129 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.22D-02 DEPred=-4.56D-02 R= 4.88D-01 Trust test= 4.88D-01 RLast= 6.39D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00946 0.01320 0.01537 0.01830 Eigenvalues --- 0.02071 0.02085 0.02103 0.02117 0.02118 Eigenvalues --- 0.02129 0.02291 0.03030 0.05159 0.08223 Eigenvalues --- 0.09111 0.11734 0.13400 0.15874 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16320 0.21889 Eigenvalues --- 0.22002 0.22731 0.24378 0.24503 0.24981 Eigenvalues --- 0.28010 0.31160 0.32504 0.32780 0.32918 Eigenvalues --- 0.33053 0.34870 0.34898 0.34994 0.35001 Eigenvalues --- 0.35855 0.39142 0.41528 0.44605 0.44850 Eigenvalues --- 0.45779 0.46037 0.46956 0.891831000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-6.76966865D-02 EMin= 2.89521119D-03 Quartic linear search produced a step of -0.21771. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.10324671 RMS(Int)= 0.00767504 Iteration 2 RMS(Cart)= 0.00846963 RMS(Int)= 0.00074526 Iteration 3 RMS(Cart)= 0.00004098 RMS(Int)= 0.00074481 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00074481 Iteration 1 RMS(Cart)= 0.00001675 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63233 -0.00896 0.00106 -0.01137 -0.01031 2.62202 R2 2.65848 0.00124 -0.00299 0.01340 0.01038 2.66886 R3 2.05946 0.00027 -0.00023 0.00124 0.00101 2.06047 R4 2.66666 0.00820 -0.00233 0.01644 0.01413 2.68080 R5 2.05682 -0.00033 -0.00002 -0.00019 -0.00021 2.05661 R6 2.66163 0.01748 0.00003 0.01379 0.01386 2.67550 R7 2.75179 -0.02565 0.01127 -0.07222 -0.06098 2.69081 R8 2.65612 0.01132 -0.00194 0.01703 0.01509 2.67121 R9 2.74211 0.00151 0.02107 -0.08871 -0.06759 2.67452 R10 2.62999 -0.00654 0.00179 -0.01278 -0.01101 2.61898 R11 2.05972 -0.00022 -0.00019 0.00065 0.00046 2.06017 R12 2.05651 -0.00021 0.00007 -0.00049 -0.00042 2.05610 R13 2.06309 -0.00377 0.00582 -0.02881 -0.02299 2.04009 R14 4.48865 -0.03674 0.00000 0.00000 0.00000 4.48865 R15 2.06951 -0.00947 0.00733 -0.04055 -0.03322 2.03629 R16 2.06621 -0.00267 0.00561 -0.02692 -0.02131 2.04490 R17 3.79837 -0.08058 0.00000 0.00000 0.00000 3.79838 R18 2.07867 -0.00410 0.00362 -0.01948 -0.01586 2.06281 R19 3.07884 -0.03966 0.02054 -0.12283 -0.10230 2.97654 R20 2.74867 0.00035 0.00429 -0.02020 -0.01590 2.73276 A1 2.10448 0.00047 -0.00138 0.00425 0.00285 2.10733 A2 2.08947 0.00031 0.00061 -0.00094 -0.00033 2.08913 A3 2.08920 -0.00076 0.00078 -0.00326 -0.00248 2.08672 A4 2.09496 0.00435 0.00101 0.00125 0.00229 2.09725 A5 2.09373 -0.00124 -0.00083 0.00216 0.00130 2.09502 A6 2.09435 -0.00305 -0.00015 -0.00329 -0.00347 2.09088 A7 2.07581 -0.00152 0.00140 -0.00606 -0.00475 2.07106 A8 2.12339 -0.00787 -0.00584 0.01329 0.00728 2.13067 A9 2.08299 0.00976 0.00457 -0.00622 -0.00171 2.08129 A10 2.10831 -0.01139 -0.00287 -0.00078 -0.00368 2.10463 A11 2.05071 0.03399 0.00650 0.01516 0.02182 2.07253 A12 2.12403 -0.02262 -0.00374 -0.01425 -0.01809 2.10594 A13 2.08802 0.00699 0.00227 0.00024 0.00247 2.09049 A14 2.09984 -0.00400 -0.00142 0.00024 -0.00121 2.09862 A15 2.09532 -0.00297 -0.00085 -0.00043 -0.00131 2.09402 A16 2.09429 0.00126 -0.00036 0.00145 0.00106 2.09536 A17 2.09500 -0.00123 0.00006 -0.00116 -0.00109 2.09391 A18 2.09387 -0.00003 0.00030 -0.00027 0.00004 2.09391 A19 2.03194 0.00086 -0.01525 0.05637 0.03837 2.07031 A20 2.00255 0.01791 -0.01837 0.09466 0.07355 2.07610 A21 1.86681 -0.00008 -0.00840 0.02312 0.01107 1.87788 A22 2.00351 0.02461 -0.00843 0.07136 0.06128 2.06479 A23 1.89537 0.00305 0.01267 -0.03777 -0.02448 1.87089 A24 2.05676 -0.01452 -0.01719 0.03137 0.01290 2.06966 A25 1.96813 -0.03351 0.02112 -0.13166 -0.10940 1.85873 A26 1.94246 0.00129 -0.00875 0.02528 0.01472 1.95717 A27 1.54747 0.01112 0.00373 0.00070 0.00420 1.55167 A28 1.87650 -0.00483 -0.02660 0.11859 0.09221 1.96871 A29 1.95724 0.00810 -0.00984 0.05058 0.04073 1.99798 D1 0.00234 0.00186 0.00044 0.00582 0.00627 0.00860 D2 3.12551 0.00523 0.00256 0.01305 0.01565 3.14116 D3 -3.13012 -0.00074 -0.00123 0.00024 -0.00102 -3.13114 D4 -0.00695 0.00263 0.00089 0.00746 0.00837 0.00142 D5 0.01851 -0.00246 -0.00165 -0.00508 -0.00676 0.01175 D6 -3.13031 -0.00139 -0.00136 -0.00195 -0.00335 -3.13366 D7 -3.13222 0.00015 0.00001 0.00052 0.00053 -3.13169 D8 0.00215 0.00121 0.00030 0.00364 0.00393 0.00608 D9 -0.02716 0.00287 0.00220 0.00526 0.00747 -0.01969 D10 3.06626 0.01184 0.00593 0.02967 0.03566 3.10192 D11 3.13286 -0.00052 0.00008 -0.00202 -0.00194 3.13092 D12 -0.05691 0.00844 0.00381 0.02238 0.02625 -0.03066 D13 0.03187 -0.00727 -0.00375 -0.01710 -0.02083 0.01104 D14 -3.09159 -0.00627 0.00081 -0.02529 -0.02458 -3.11617 D15 -3.06268 -0.01554 -0.00720 -0.04148 -0.04846 -3.11114 D16 0.09704 -0.01453 -0.00265 -0.04967 -0.05221 0.04483 D17 0.40842 -0.00530 -0.01563 0.02240 0.00779 0.41621 D18 -1.79044 -0.02298 0.02138 -0.15343 -0.13314 -1.92358 D19 -2.78154 0.00339 -0.01195 0.04691 0.03605 -2.74548 D20 1.30279 -0.01428 0.02506 -0.12891 -0.10487 1.19792 D21 -0.01145 0.00656 0.00259 0.01774 0.02038 0.00893 D22 3.13382 0.00223 0.00228 0.00267 0.00498 3.13880 D23 3.11124 0.00611 -0.00193 0.02659 0.02463 3.13587 D24 -0.02667 0.00179 -0.00224 0.01152 0.00922 -0.01745 D25 -1.08962 0.00133 -0.04332 0.09710 0.05492 -1.03470 D26 1.13114 -0.02219 -0.00942 -0.05649 -0.06652 1.06462 D27 2.85240 -0.01310 -0.00580 -0.06457 -0.07067 2.78173 D28 2.07028 0.00221 -0.03874 0.08867 0.05100 2.12129 D29 -1.99215 -0.02131 -0.00485 -0.06492 -0.07043 -2.06258 D30 -0.27088 -0.01222 -0.00122 -0.07299 -0.07459 -0.34547 D31 -0.01387 -0.00165 0.00012 -0.00656 -0.00648 -0.02035 D32 3.13494 -0.00271 -0.00016 -0.00968 -0.00988 3.12506 D33 3.12404 0.00267 0.00043 0.00848 0.00889 3.13293 D34 -0.01033 0.00161 0.00015 0.00535 0.00549 -0.00484 D35 -1.11599 -0.03382 -0.04077 -0.06886 -0.11083 -1.22682 D36 1.12486 -0.02430 -0.02172 -0.10487 -0.12572 0.99913 D37 3.08995 -0.02295 -0.02590 -0.09655 -0.12219 2.96776 D38 -1.36062 -0.04974 -0.08699 -0.02501 -0.11200 -1.47262 Item Value Threshold Converged? Maximum Force 0.049742 0.000450 NO RMS Force 0.013371 0.000300 NO Maximum Displacement 0.524705 0.001800 NO RMS Displacement 0.100650 0.001200 NO Predicted change in Energy=-3.539536D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.967217 -0.932885 -0.197496 2 6 0 -1.700981 -1.480649 -0.049891 3 6 0 -0.584425 -0.639815 0.192538 4 6 0 -0.789116 0.759728 0.255028 5 6 0 -2.082908 1.305387 0.092379 6 6 0 -3.163238 0.463580 -0.119707 7 1 0 0.961165 -2.136211 -0.001392 8 1 0 -3.821563 -1.587000 -0.373850 9 1 0 -1.563114 -2.558432 -0.111524 10 6 0 0.724595 -1.161335 0.397510 11 6 0 0.328330 1.602343 0.465685 12 1 0 -2.234522 2.383748 0.144137 13 1 0 -4.162729 0.879151 -0.229928 14 1 0 0.911545 1.465406 1.366838 15 8 0 1.585683 1.318473 -1.076598 16 16 0 2.281162 -0.094434 -1.045000 17 8 0 3.464065 -0.161547 -0.215852 18 1 0 0.250690 2.653487 0.181707 19 1 0 1.164562 -1.095450 1.378948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387512 0.000000 3 C 2.432225 1.418616 0.000000 4 C 2.795325 2.437983 1.415812 0.000000 5 C 2.424024 2.815690 2.457498 1.413541 0.000000 6 C 1.412299 2.433741 2.822278 2.421691 1.385905 7 H 4.113227 2.742104 2.160014 3.393478 4.595625 8 H 1.090354 2.147820 3.420090 3.885660 3.406786 9 H 2.149721 1.088311 2.175173 3.426896 3.903954 10 C 3.746425 2.487076 1.423914 2.449919 3.749653 11 C 4.210443 3.726764 2.436187 1.415296 2.457969 12 H 3.413739 3.905878 3.444865 2.176910 1.090196 13 H 2.171123 3.414862 3.910243 3.410383 2.147374 14 H 4.821176 4.184693 2.837052 2.150895 3.258312 15 O 5.154643 4.437497 3.186686 2.779405 3.850356 16 S 5.382077 4.332355 3.168680 3.441841 4.722101 17 O 6.477398 5.333410 4.097047 4.377216 5.745938 18 H 4.833300 4.577526 3.397554 2.161689 2.696485 19 H 4.425291 3.225104 2.161973 2.919201 4.238554 6 7 8 9 10 6 C 0.000000 7 H 4.876844 0.000000 8 H 2.168607 4.828545 0.000000 9 H 3.419505 2.561715 2.472466 0.000000 10 C 4.245363 1.079570 4.630739 2.728481 0.000000 11 C 3.718940 3.820397 5.300787 4.606819 2.792775 12 H 2.149227 5.537475 4.307418 4.994126 4.624737 13 H 1.088041 5.949700 2.493794 4.311496 5.333217 14 H 4.451665 3.853072 5.894870 4.949825 2.806121 15 O 4.919221 3.671639 6.178506 5.086913 3.010634 16 S 5.550589 2.645820 6.318342 4.660593 2.375292 17 O 6.657414 3.195277 7.425446 5.570320 2.980014 18 H 4.067118 4.845566 5.905389 5.526298 3.850198 19 H 4.838015 1.740659 5.308047 3.435410 1.077558 11 12 13 14 15 11 C 0.000000 12 H 2.698555 0.000000 13 H 4.601793 2.474211 0.000000 14 H 1.082113 3.498011 5.351786 0.000000 15 O 2.010014 4.149575 5.827015 2.538982 0.000000 16 S 2.995793 5.286477 6.567796 3.182124 1.575118 17 O 3.661780 6.251560 7.697483 3.415735 2.541586 18 H 1.091593 2.500090 4.774514 1.803552 2.268877 19 H 2.968404 5.018302 5.904876 2.573354 3.469017 16 17 18 19 16 S 0.000000 17 O 1.446115 0.000000 18 H 3.630248 4.290484 0.000000 19 H 2.850325 2.950131 4.040183 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.062534 -0.899819 -0.352641 2 6 0 -1.843637 -1.495287 -0.061270 3 6 0 -0.732958 -0.697774 0.316666 4 6 0 -0.891556 0.708305 0.364740 5 6 0 -2.136106 1.302750 0.055178 6 6 0 -3.214441 0.502815 -0.288378 7 1 0 0.768173 -2.250768 0.294867 8 1 0 -3.913856 -1.520804 -0.632820 9 1 0 -1.739525 -2.577322 -0.114029 10 6 0 0.522620 -1.268787 0.670219 11 6 0 0.223810 1.507654 0.711242 12 1 0 -2.252676 2.385907 0.096520 13 1 0 -4.177929 0.956035 -0.512243 14 1 0 0.691479 1.346347 1.673652 15 8 0 1.642479 1.180923 -0.674680 16 16 0 2.276553 -0.257255 -0.571769 17 8 0 3.350390 -0.371170 0.390075 18 1 0 0.219137 2.561761 0.427674 19 1 0 0.846209 -1.222245 1.696989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3041915 0.6114854 0.5271426 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7647970524 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\bt1215\Year 3 TS Lab\Diels-Alder Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.012432 0.000011 -0.002525 Ang= 1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.289721954787E-01 A.U. after 19 cycles NFock= 18 Conv=0.33D-08 -V/T= 1.0009 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 0.008510307 -0.008401312 0.000153634 2 6 -0.014145487 0.000496830 -0.008608002 3 6 0.012167522 -0.004619611 0.006755531 4 6 0.006923077 -0.000995270 -0.001849208 5 6 -0.015801422 -0.003121869 -0.008736997 6 6 0.003694839 0.009843463 0.001449193 7 1 -0.003268106 -0.004109933 0.000791541 8 1 -0.000687638 0.000564504 0.000516121 9 1 0.001043656 0.000399564 0.000597953 10 6 0.022220598 -0.000734764 -0.026723023 11 6 0.017933064 0.021384907 -0.024513619 12 1 0.001023036 -0.000190420 0.000017578 13 1 -0.000383496 -0.001026944 0.000316178 14 1 0.016788136 -0.008088451 -0.009120430 15 8 -0.024721677 -0.025870527 0.044257558 16 16 -0.040227471 0.018208159 0.031594095 17 8 0.000227997 -0.004977016 -0.001255806 18 1 0.002092629 0.000327803 -0.002658357 19 1 0.006610436 0.010910887 -0.002983941 ------------------------------------------------------------------- Cartesian Forces: Max 0.044257558 RMS 0.013625271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.062593194 RMS 0.010743371 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.55D-02 DEPred=-3.54D-02 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 4.22D-01 DXNew= 5.0454D-01 1.2667D+00 Trust test= 7.22D-01 RLast= 4.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00930 0.01303 0.01546 0.01827 Eigenvalues --- 0.02072 0.02087 0.02104 0.02117 0.02118 Eigenvalues --- 0.02129 0.02377 0.02980 0.04844 0.08118 Eigenvalues --- 0.10973 0.11805 0.15690 0.15986 0.15988 Eigenvalues --- 0.15999 0.16000 0.16000 0.17439 0.21996 Eigenvalues --- 0.22022 0.22914 0.23634 0.24417 0.24540 Eigenvalues --- 0.27807 0.30628 0.32079 0.32614 0.32807 Eigenvalues --- 0.32975 0.33232 0.34871 0.34898 0.34994 Eigenvalues --- 0.35002 0.40129 0.41557 0.43472 0.44794 Eigenvalues --- 0.45728 0.46095 0.47043 0.889821000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-3.58784137D-02 EMin= 4.21801738D-03 Quartic linear search produced a step of 0.55315. Iteration 1 RMS(Cart)= 0.07825532 RMS(Int)= 0.02411875 Iteration 2 RMS(Cart)= 0.02709334 RMS(Int)= 0.00551537 Iteration 3 RMS(Cart)= 0.00146918 RMS(Int)= 0.00531250 Iteration 4 RMS(Cart)= 0.00000508 RMS(Int)= 0.00531249 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00531249 Iteration 1 RMS(Cart)= 0.00025043 RMS(Int)= 0.00003471 Iteration 2 RMS(Cart)= 0.00001245 RMS(Int)= 0.00003552 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00003560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62202 -0.00833 -0.00570 -0.02407 -0.02963 2.59239 R2 2.66886 0.00314 0.00574 0.01100 0.01687 2.68573 R3 2.06047 0.00012 0.00056 0.00072 0.00128 2.06175 R4 2.68080 0.00838 0.00782 0.02669 0.03452 2.71532 R5 2.05661 -0.00030 -0.00011 -0.00089 -0.00101 2.05560 R6 2.67550 0.02151 0.00767 0.06069 0.06772 2.74322 R7 2.69081 0.00273 -0.03373 0.00014 -0.03324 2.65757 R8 2.67121 0.01147 0.00835 0.03418 0.04240 2.71360 R9 2.67452 0.01275 -0.03739 0.01455 -0.02372 2.65080 R10 2.61898 -0.00699 -0.00609 -0.02175 -0.02785 2.59113 R11 2.06017 -0.00033 0.00025 -0.00076 -0.00051 2.05966 R12 2.05610 -0.00007 -0.00023 -0.00030 -0.00053 2.05557 R13 2.04009 0.00270 -0.01272 0.00165 -0.01107 2.02902 R14 4.48865 -0.04104 0.00000 0.00000 0.00000 4.48865 R15 2.03629 0.00065 -0.01837 -0.00609 -0.02446 2.01183 R16 2.04490 0.00248 -0.01179 0.00068 -0.01111 2.03379 R17 3.79838 -0.06259 0.00000 0.00000 0.00000 3.79837 R18 2.06281 0.00086 -0.00877 -0.00125 -0.01002 2.05279 R19 2.97654 -0.03408 -0.05658 -0.13497 -0.19134 2.78520 R20 2.73276 -0.00030 -0.00880 -0.00865 -0.01745 2.71531 A1 2.10733 0.00197 0.00158 0.00377 0.00522 2.11255 A2 2.08913 -0.00011 -0.00018 0.00409 0.00395 2.09309 A3 2.08672 -0.00186 -0.00137 -0.00786 -0.00918 2.07754 A4 2.09725 0.00505 0.00127 0.02217 0.02319 2.12044 A5 2.09502 -0.00131 0.00072 -0.00265 -0.00182 2.09320 A6 2.09088 -0.00373 -0.00192 -0.01956 -0.02137 2.06951 A7 2.07106 -0.00577 -0.00263 -0.02443 -0.02703 2.04403 A8 2.13067 -0.01184 0.00403 -0.05016 -0.04532 2.08535 A9 2.08129 0.01763 -0.00094 0.07483 0.07248 2.15377 A10 2.10463 -0.00673 -0.00203 -0.01785 -0.01918 2.08545 A11 2.07253 0.01434 0.01207 0.04647 0.05606 2.12859 A12 2.10594 -0.00761 -0.01000 -0.02850 -0.03679 2.06915 A13 2.09049 0.00441 0.00136 0.01805 0.01875 2.10924 A14 2.09862 -0.00321 -0.00067 -0.01542 -0.01594 2.08268 A15 2.09402 -0.00121 -0.00072 -0.00282 -0.00339 2.09063 A16 2.09536 0.00108 0.00059 -0.00180 -0.00149 2.09387 A17 2.09391 -0.00162 -0.00060 -0.00614 -0.00662 2.08730 A18 2.09391 0.00054 0.00002 0.00795 0.00810 2.10201 A19 2.07031 -0.00400 0.02123 -0.00079 0.00969 2.08000 A20 2.07610 0.00533 0.04068 0.05739 0.08750 2.16359 A21 1.87788 0.00296 0.00612 0.04155 0.03544 1.91332 A22 2.06479 0.00874 0.03389 0.05059 0.05472 2.11951 A23 1.87089 -0.00961 -0.01354 -0.08831 -0.10146 1.76943 A24 2.06966 0.00257 0.00713 0.07641 0.06693 2.13658 A25 1.85873 -0.01198 -0.06052 -0.15344 -0.21168 1.64705 A26 1.95717 -0.00004 0.00814 0.04388 0.03086 1.98803 A27 1.55167 0.00415 0.00232 -0.01497 -0.00488 1.54679 A28 1.96871 -0.01051 0.05101 0.01378 0.06172 2.03043 A29 1.99798 0.01401 0.02253 0.08125 0.10378 2.10176 D1 0.00860 0.00068 0.00347 0.00965 0.01300 0.02161 D2 3.14116 0.00090 0.00866 0.00403 0.01267 -3.12936 D3 -3.13114 0.00038 -0.00056 0.01158 0.01083 -3.12031 D4 0.00142 0.00060 0.00463 0.00596 0.01049 0.01191 D5 0.01175 -0.00050 -0.00374 -0.00464 -0.00856 0.00319 D6 -3.13366 -0.00015 -0.00185 0.00188 -0.00018 -3.13385 D7 -3.13169 -0.00020 0.00029 -0.00655 -0.00639 -3.13809 D8 0.00608 0.00016 0.00217 -0.00003 0.00199 0.00806 D9 -0.01969 0.00043 0.00413 0.00105 0.00566 -0.01403 D10 3.10192 0.00222 0.01972 0.01585 0.03513 3.13705 D11 3.13092 0.00020 -0.00107 0.00657 0.00590 3.13681 D12 -0.03066 0.00199 0.01452 0.02137 0.03537 0.00471 D13 0.01104 -0.00162 -0.01152 -0.01642 -0.02789 -0.01685 D14 -3.11617 -0.00160 -0.01360 -0.02551 -0.03904 3.12797 D15 -3.11114 -0.00302 -0.02681 -0.02937 -0.05720 3.11485 D16 0.04483 -0.00300 -0.02888 -0.03847 -0.06835 -0.02352 D17 0.41621 -0.00467 0.00431 -0.13660 -0.13014 0.28607 D18 -1.92358 -0.01149 -0.07365 -0.28164 -0.35823 -2.28181 D19 -2.74548 -0.00313 0.01994 -0.12282 -0.09992 -2.84541 D20 1.19792 -0.00995 -0.05801 -0.26785 -0.32802 0.86990 D21 0.00893 0.00168 0.01127 0.02111 0.03265 0.04158 D22 3.13880 0.00045 0.00275 0.00279 0.00583 -3.13856 D23 3.13587 0.00184 0.01362 0.03100 0.04419 -3.10313 D24 -0.01745 0.00060 0.00510 0.01268 0.01736 -0.00009 D25 -1.03470 0.01270 0.03038 0.25361 0.28867 -0.74602 D26 1.06462 -0.00497 -0.03679 0.01407 -0.02404 1.04058 D27 2.78173 -0.00470 -0.03909 -0.02660 -0.07137 2.71036 D28 2.12129 0.01271 0.02821 0.24442 0.27749 2.39877 D29 -2.06258 -0.00496 -0.03896 0.00487 -0.03523 -2.09781 D30 -0.34547 -0.00468 -0.04126 -0.03579 -0.08256 -0.42803 D31 -0.02035 -0.00066 -0.00358 -0.01065 -0.01446 -0.03481 D32 3.12506 -0.00101 -0.00546 -0.01714 -0.02287 3.10219 D33 3.13293 0.00058 0.00492 0.00770 0.01258 -3.13767 D34 -0.00484 0.00023 0.00304 0.00122 0.00416 -0.00068 D35 -1.22682 0.00140 -0.06130 0.05806 -0.01442 -1.24123 D36 0.99913 -0.00128 -0.06954 -0.02939 -0.08843 0.91071 D37 2.96776 -0.00127 -0.06759 -0.00400 -0.06961 2.89815 D38 -1.47262 0.00045 -0.06195 0.12124 0.05929 -1.41333 Item Value Threshold Converged? Maximum Force 0.034038 0.000450 NO RMS Force 0.007224 0.000300 NO Maximum Displacement 0.384837 0.001800 NO RMS Displacement 0.092030 0.001200 NO Predicted change in Energy=-2.343167D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955303 -0.936146 -0.197713 2 6 0 -1.705775 -1.479801 -0.039458 3 6 0 -0.555328 -0.656468 0.211995 4 6 0 -0.769082 0.778032 0.273658 5 6 0 -2.088077 1.305763 0.064430 6 6 0 -3.154847 0.469991 -0.144335 7 1 0 0.845508 -2.273314 0.049943 8 1 0 -3.814392 -1.586798 -0.367896 9 1 0 -1.571914 -2.557881 -0.094988 10 6 0 0.705142 -1.259010 0.372961 11 6 0 0.279035 1.674594 0.529225 12 1 0 -2.245111 2.383418 0.108480 13 1 0 -4.156946 0.875335 -0.265657 14 1 0 1.017555 1.473824 1.285901 15 8 0 1.519212 1.282136 -1.003124 16 16 0 2.225749 -0.010550 -0.957872 17 8 0 3.408044 -0.165847 -0.156192 18 1 0 0.250307 2.711360 0.206240 19 1 0 1.368209 -1.045091 1.177934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371832 0.000000 3 C 2.450706 1.436883 0.000000 4 C 2.817829 2.464395 1.451649 0.000000 5 C 2.418048 2.813595 2.494283 1.435975 0.000000 6 C 1.421227 2.431562 2.855412 2.441615 1.371166 7 H 4.036770 2.673332 2.145412 3.459430 4.627734 8 H 1.091030 2.136723 3.438501 3.908699 3.396172 9 H 2.134091 1.087778 2.177856 3.450907 3.901229 10 C 3.718705 2.455883 1.406325 2.516493 3.804645 11 C 4.219638 3.770023 2.496126 1.402742 2.440346 12 H 3.408464 3.903489 3.479510 2.187055 1.089926 13 H 2.174862 3.406768 3.942870 3.431902 2.138795 14 H 4.877772 4.230485 2.857513 2.168140 3.341434 15 O 5.058730 4.354020 3.088433 2.668442 3.762016 16 S 5.317694 4.296402 3.085480 3.332798 4.624595 17 O 6.409935 5.281217 4.010560 4.303958 5.694002 18 H 4.872721 4.631679 3.462852 2.186654 2.732004 19 H 4.538395 3.334726 2.187250 2.951187 4.325774 6 7 8 9 10 6 C 0.000000 7 H 4.854514 0.000000 8 H 2.171488 4.728696 0.000000 9 H 3.417034 2.438424 2.458901 0.000000 10 C 4.261050 1.073711 4.591569 2.662898 0.000000 11 C 3.700851 4.017036 5.310146 4.661491 2.968504 12 H 2.133714 5.589321 4.295601 4.991095 4.694808 13 H 1.087761 5.919302 2.487950 4.300987 5.348192 14 H 4.523515 3.949460 5.954004 4.986667 2.898179 15 O 4.821196 3.768827 6.089469 5.012535 3.002290 16 S 5.462927 2.835641 6.270242 4.653569 2.375293 17 O 6.593631 3.324229 7.363933 5.524994 2.963223 18 H 4.091663 5.022516 5.943532 5.583559 3.999813 19 H 4.949940 1.747602 5.435292 3.543048 1.064614 11 12 13 14 15 11 C 0.000000 12 H 2.655329 0.000000 13 H 4.576961 2.463616 0.000000 14 H 1.076234 3.585899 5.435161 0.000000 15 O 2.010013 4.076594 5.738302 2.351178 0.000000 16 S 2.973359 5.182353 6.480952 2.949172 1.473866 17 O 3.694281 6.207009 7.637088 3.237683 2.526190 18 H 1.086291 2.518772 4.797660 1.812687 2.261717 19 H 3.000635 5.094555 6.024892 2.545495 3.193087 16 17 18 19 16 S 0.000000 17 O 1.436882 0.000000 18 H 3.558978 4.287304 0.000000 19 H 2.523355 2.591118 4.037923 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.039934 -0.895175 -0.325522 2 6 0 -1.837302 -1.493727 -0.047427 3 6 0 -0.683406 -0.722639 0.324838 4 6 0 -0.840042 0.719602 0.376709 5 6 0 -2.107294 1.305493 0.040808 6 6 0 -3.182839 0.518139 -0.280708 7 1 0 0.655391 -2.398716 0.290480 8 1 0 -3.904914 -1.506849 -0.586309 9 1 0 -1.745283 -2.576414 -0.098233 10 6 0 0.527284 -1.380511 0.606237 11 6 0 0.214891 1.568320 0.743426 12 1 0 -2.221211 2.388816 0.077867 13 1 0 -4.149216 0.967517 -0.498423 14 1 0 0.864302 1.332378 1.568577 15 8 0 1.584564 1.127883 -0.660200 16 16 0 2.226421 -0.194715 -0.555156 17 8 0 3.314394 -0.404868 0.359602 18 1 0 0.263605 2.606612 0.427822 19 1 0 1.114777 -1.199048 1.475332 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2839388 0.6301258 0.5364254 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0626848421 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\bt1215\Year 3 TS Lab\Diels-Alder Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004882 -0.003299 0.000351 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.903260182747E-02 A.U. after 18 cycles NFock= 17 Conv=0.57D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006424355 -0.011848694 -0.000454759 2 6 -0.011305757 0.000548082 -0.009770737 3 6 0.014735487 0.006989051 0.010436466 4 6 0.011590480 -0.002305936 0.006639983 5 6 -0.009244762 -0.004786449 -0.006925429 6 6 0.002758075 0.012373517 0.001124722 7 1 -0.000359752 -0.004316761 -0.001225615 8 1 -0.000848634 0.000729769 0.000531013 9 1 0.001171842 -0.000680934 0.000834984 10 6 -0.001645486 0.016640354 -0.014761506 11 6 0.005614746 -0.006276355 -0.018425654 12 1 0.002068218 0.000346287 -0.000284924 13 1 -0.000645507 -0.001076809 -0.000026577 14 1 0.008271671 -0.003884185 -0.003104148 15 8 -0.019644943 0.006111941 0.019539497 16 16 -0.010629725 -0.012147409 0.006836810 17 8 0.001985768 -0.004116750 0.000760026 18 1 -0.004301086 0.000736148 0.002722089 19 1 0.004005009 0.006965134 0.005553760 ------------------------------------------------------------------- Cartesian Forces: Max 0.019644943 RMS 0.007913532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022269140 RMS 0.005694729 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.99D-02 DEPred=-2.34D-02 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 7.89D-01 DXNew= 8.4853D-01 2.3659D+00 Trust test= 8.51D-01 RLast= 7.89D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00450 0.01043 0.01232 0.01580 0.01807 Eigenvalues --- 0.01924 0.02073 0.02089 0.02107 0.02118 Eigenvalues --- 0.02118 0.02129 0.02356 0.04500 0.08337 Eigenvalues --- 0.10883 0.11938 0.14976 0.15895 0.15991 Eigenvalues --- 0.15999 0.16000 0.16056 0.16418 0.21996 Eigenvalues --- 0.22182 0.22907 0.24287 0.24427 0.26346 Eigenvalues --- 0.27739 0.31439 0.32285 0.32708 0.32795 Eigenvalues --- 0.32984 0.34871 0.34898 0.34993 0.34998 Eigenvalues --- 0.37048 0.40192 0.41600 0.43778 0.45566 Eigenvalues --- 0.45887 0.46451 0.49545 0.889961000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-1.50910142D-02 EMin= 4.49839939D-03 Quartic linear search produced a step of 0.11972. Iteration 1 RMS(Cart)= 0.16366708 RMS(Int)= 0.02134061 Iteration 2 RMS(Cart)= 0.04222627 RMS(Int)= 0.00292079 Iteration 3 RMS(Cart)= 0.00108855 RMS(Int)= 0.00283123 Iteration 4 RMS(Cart)= 0.00001361 RMS(Int)= 0.00283123 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00283123 Iteration 1 RMS(Cart)= 0.00070402 RMS(Int)= 0.00010489 Iteration 2 RMS(Cart)= 0.00004272 RMS(Int)= 0.00010783 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00010820 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00010822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59239 -0.00547 -0.00355 -0.01582 -0.01917 2.57322 R2 2.68573 0.00855 0.00202 0.02467 0.02703 2.71276 R3 2.06175 0.00015 0.00015 0.00083 0.00099 2.06273 R4 2.71532 0.00727 0.00413 0.02255 0.02655 2.74187 R5 2.05560 0.00078 -0.00012 0.00191 0.00179 2.05739 R6 2.74322 -0.01230 0.00811 -0.01945 -0.01281 2.73040 R7 2.65757 -0.01400 -0.00398 -0.05561 -0.05904 2.59853 R8 2.71360 0.00434 0.00508 0.01652 0.02140 2.73501 R9 2.65080 -0.00911 -0.00284 -0.05528 -0.05994 2.59086 R10 2.59113 -0.00404 -0.00333 -0.01379 -0.01698 2.57415 R11 2.05966 0.00003 -0.00006 0.00017 0.00011 2.05977 R12 2.05557 0.00020 -0.00006 0.00035 0.00029 2.05586 R13 2.02902 0.00440 -0.00133 0.00462 0.00329 2.03231 R14 4.48865 -0.02227 0.00000 0.00000 0.00000 4.48865 R15 2.01183 0.00809 -0.00293 0.01132 0.00840 2.02022 R16 2.03379 0.00422 -0.00133 0.00453 0.00320 2.03699 R17 3.79837 -0.02014 0.00000 0.00000 0.00000 3.79837 R18 2.05279 0.00001 -0.00120 -0.00551 -0.00671 2.04608 R19 2.78520 0.00654 -0.02291 -0.03339 -0.05593 2.72927 R20 2.71531 0.00250 -0.00209 -0.00381 -0.00590 2.70942 A1 2.11255 -0.00147 0.00063 -0.00120 -0.00064 2.11191 A2 2.09309 0.00184 0.00047 0.00780 0.00830 2.10139 A3 2.07754 -0.00036 -0.00110 -0.00660 -0.00767 2.06988 A4 2.12044 -0.00065 0.00278 -0.00116 0.00101 2.12145 A5 2.09320 0.00155 -0.00022 0.00922 0.00913 2.10233 A6 2.06951 -0.00092 -0.00256 -0.00829 -0.01075 2.05876 A7 2.04403 0.00208 -0.00324 0.00120 -0.00192 2.04211 A8 2.08535 0.00492 -0.00543 0.02508 0.02120 2.10655 A9 2.15377 -0.00701 0.00868 -0.02663 -0.02063 2.13314 A10 2.08545 0.00022 -0.00230 0.00117 -0.00052 2.08493 A11 2.12859 -0.00813 0.00671 -0.03863 -0.03774 2.09085 A12 2.06915 0.00791 -0.00440 0.03725 0.03547 2.10462 A13 2.10924 0.00062 0.00224 0.00045 0.00202 2.11126 A14 2.08268 -0.00241 -0.00191 -0.01245 -0.01410 2.06859 A15 2.09063 0.00184 -0.00041 0.01254 0.01242 2.10305 A16 2.09387 -0.00079 -0.00018 -0.00123 -0.00156 2.09231 A17 2.08730 -0.00087 -0.00079 -0.00739 -0.00816 2.07914 A18 2.10201 0.00166 0.00097 0.00868 0.00967 2.11168 A19 2.08000 0.00137 0.00116 0.01969 0.01693 2.09693 A20 2.16359 -0.00488 0.01047 0.00441 0.01099 2.17458 A21 1.91332 0.00356 0.00424 0.03041 0.03045 1.94377 A22 2.11951 0.00074 0.00655 0.01350 0.00581 2.12532 A23 1.76943 -0.00720 -0.01215 -0.09281 -0.11128 1.65815 A24 2.13658 -0.00039 0.00801 0.01547 0.01670 2.15328 A25 1.64705 0.00245 -0.02534 -0.07441 -0.10016 1.54689 A26 1.98803 0.00087 0.00369 0.01822 0.01406 2.00210 A27 1.54679 0.00121 -0.00058 0.01395 0.02062 1.56741 A28 2.03043 0.01686 0.00739 0.06981 0.06851 2.09894 A29 2.10176 0.01045 0.01242 0.06295 0.07538 2.17714 D1 0.02161 0.00034 0.00156 0.02202 0.02408 0.04569 D2 -3.12936 -0.00136 0.00152 -0.00790 -0.00587 -3.13523 D3 -3.12031 0.00113 0.00130 0.02725 0.02864 -3.09167 D4 0.01191 -0.00058 0.00126 -0.00267 -0.00132 0.01059 D5 0.00319 0.00084 -0.00103 0.00958 0.00829 0.01148 D6 -3.13385 0.00017 -0.00002 -0.00687 -0.00736 -3.14121 D7 -3.13809 0.00006 -0.00077 0.00439 0.00382 -3.13427 D8 0.00806 -0.00061 0.00024 -0.01206 -0.01183 -0.00377 D9 -0.01403 -0.00193 0.00068 -0.03798 -0.03731 -0.05134 D10 3.13705 -0.00215 0.00421 0.00310 0.00859 -3.13754 D11 3.13681 -0.00026 0.00071 -0.00855 -0.00817 3.12864 D12 0.00471 -0.00048 0.00423 0.03254 0.03773 0.04243 D13 -0.01685 0.00235 -0.00334 0.02404 0.01992 0.00307 D14 3.12797 0.00421 -0.00467 0.10273 0.09642 -3.05879 D15 3.11485 0.00265 -0.00685 -0.01849 -0.02648 3.08836 D16 -0.02352 0.00452 -0.00818 0.06020 0.05002 0.02650 D17 0.28607 -0.00095 -0.01558 -0.07861 -0.09402 0.19205 D18 -2.28181 -0.00226 -0.04289 -0.20208 -0.24611 -2.52792 D19 -2.84541 -0.00124 -0.01196 -0.03499 -0.04580 -2.89121 D20 0.86990 -0.00255 -0.03927 -0.15846 -0.19789 0.67201 D21 0.04158 -0.00124 0.00391 0.00588 0.01088 0.05247 D22 -3.13856 0.00016 0.00070 0.02207 0.02362 -3.11494 D23 -3.10313 -0.00307 0.00529 -0.07026 -0.06637 3.11368 D24 -0.00009 -0.00167 0.00208 -0.05408 -0.05363 -0.05372 D25 -0.74602 0.00781 0.03456 0.22894 0.26344 -0.48258 D26 1.04058 0.00623 -0.00288 0.08054 0.07366 1.11424 D27 2.71036 0.00286 -0.00854 0.04049 0.02833 2.73869 D28 2.39877 0.00967 0.03322 0.30699 0.34089 2.73966 D29 -2.09781 0.00810 -0.00422 0.15859 0.15111 -1.94671 D30 -0.42803 0.00473 -0.00988 0.11854 0.10578 -0.32226 D31 -0.03481 -0.00035 -0.00173 -0.02315 -0.02551 -0.06031 D32 3.10219 0.00032 -0.00274 -0.00660 -0.00961 3.09258 D33 -3.13767 -0.00166 0.00151 -0.03886 -0.03791 3.10760 D34 -0.00068 -0.00099 0.00050 -0.02231 -0.02201 -0.02269 D35 -1.24123 0.00324 -0.00173 0.00343 -0.00253 -1.24376 D36 0.91071 0.00311 -0.01059 -0.02488 -0.02906 0.88165 D37 2.89815 0.00409 -0.00833 -0.00615 -0.01419 2.88397 D38 -1.41333 0.00147 0.00710 -0.14768 -0.14058 -1.55391 Item Value Threshold Converged? Maximum Force 0.017523 0.000450 NO RMS Force 0.004750 0.000300 NO Maximum Displacement 0.970636 0.001800 NO RMS Displacement 0.195108 0.001200 NO Predicted change in Energy=-1.029133D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880083 -0.937872 -0.309696 2 6 0 -1.648022 -1.461732 -0.061113 3 6 0 -0.534514 -0.624196 0.343659 4 6 0 -0.773760 0.799269 0.408114 5 6 0 -2.084506 1.316389 0.077634 6 6 0 -3.111024 0.476936 -0.233993 7 1 0 0.907079 -2.190536 0.309580 8 1 0 -3.716011 -1.590594 -0.567887 9 1 0 -1.481482 -2.535633 -0.126854 10 6 0 0.703649 -1.171224 0.585653 11 6 0 0.262292 1.652231 0.688744 12 1 0 -2.241151 2.394663 0.106890 13 1 0 -4.107622 0.862468 -0.438238 14 1 0 1.112124 1.339840 1.273658 15 8 0 1.305395 1.213657 -0.972503 16 16 0 1.954126 -0.069691 -1.106963 17 8 0 3.288283 -0.360575 -0.669830 18 1 0 0.264785 2.698388 0.409691 19 1 0 1.382429 -0.828241 1.336987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361690 0.000000 3 C 2.454987 1.450934 0.000000 4 C 2.823031 2.469136 1.444868 0.000000 5 C 2.421706 2.815622 2.497821 1.447302 0.000000 6 C 1.435530 2.434892 2.860870 2.445199 1.362179 7 H 4.036739 2.682742 2.129031 3.431306 4.615398 8 H 1.091551 2.133074 3.447719 3.914187 3.395447 9 H 2.131281 1.088724 2.184427 3.450888 3.904295 10 C 3.701249 2.456229 1.375081 2.469231 3.770956 11 C 4.192856 3.729391 2.436412 1.371022 2.448204 12 H 3.418708 3.905357 3.475942 2.188436 1.089985 13 H 2.182796 3.404961 3.948244 3.440195 2.136626 14 H 4.861347 4.153170 2.726490 2.144281 3.413131 15 O 4.752538 4.087911 2.914662 2.529962 3.550320 16 S 4.975837 4.000881 2.933447 3.239123 4.431144 17 O 6.205780 5.094132 3.963638 4.359747 5.677831 18 H 4.861080 4.602943 3.418011 2.164540 2.745787 19 H 4.570841 3.397002 2.168641 2.856701 4.266736 6 7 8 9 10 6 C 0.000000 7 H 4.853455 0.000000 8 H 2.179949 4.743715 0.000000 9 H 3.426727 2.452506 2.465913 0.000000 10 C 4.235561 1.075452 4.586929 2.672840 0.000000 11 C 3.689447 3.914892 5.284121 4.609138 2.859602 12 H 2.133203 5.565652 4.302652 4.993951 4.649366 13 H 1.087915 5.918385 2.487505 4.305887 5.322836 14 H 4.566463 3.665384 5.940506 4.869036 2.635459 15 O 4.537941 3.659362 5.765593 4.747524 2.911633 16 S 5.168812 2.756970 5.895270 4.341069 2.375293 17 O 6.468578 3.158818 7.112205 5.270327 2.985585 18 H 4.092097 4.931951 5.932770 5.543672 3.898392 19 H 4.935846 1.771263 5.495799 3.641428 1.069056 11 12 13 14 15 11 C 0.000000 12 H 2.675254 0.000000 13 H 4.581481 2.475581 0.000000 14 H 1.077927 3.703842 5.514002 0.000000 15 O 2.010013 3.890739 5.450645 2.257990 0.000000 16 S 3.008635 5.014661 6.169352 2.891904 1.444270 17 O 3.879914 6.226497 7.499925 3.377015 2.549836 18 H 1.082738 2.542371 4.817419 1.819362 2.279859 19 H 2.797796 5.003056 6.012535 2.185783 3.083671 16 17 18 19 16 S 0.000000 17 O 1.433762 0.000000 18 H 3.579997 4.434429 0.000000 19 H 2.622047 2.806832 3.813937 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 -2.845317 -1.009313 -0.432145 2 6 0 -1.661519 -1.522395 0.003250 3 6 0 -0.607569 -0.668490 0.518267 4 6 0 -0.844208 0.756548 0.488073 5 6 0 -2.094945 1.259350 -0.038739 6 6 0 -3.075302 0.407565 -0.449706 7 1 0 0.815348 -2.235527 0.747345 8 1 0 -3.642859 -1.672302 -0.772523 9 1 0 -1.494505 -2.598225 0.007201 10 6 0 0.583017 -1.205009 0.948968 11 6 0 0.149871 1.620468 0.869062 12 1 0 -2.247197 2.337948 -0.077656 13 1 0 -4.032677 0.784276 -0.803374 14 1 0 0.910864 1.333561 1.576522 15 8 0 1.405028 1.109095 -0.615266 16 16 0 2.057745 -0.179226 -0.605047 17 8 0 3.318716 -0.451353 0.020708 18 1 0 0.196743 2.653408 0.547877 19 1 0 1.156243 -0.829803 1.769647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1733666 0.6714993 0.5787616 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9916424502 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\bt1215\Year 3 TS Lab\Diels-Alder Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999702 0.020163 -0.004453 -0.013013 Ang= 2.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.978408638844E-03 A.U. after 18 cycles NFock= 17 Conv=0.41D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002790064 -0.006956268 0.000355598 2 6 -0.006023808 -0.001344659 -0.005078952 3 6 -0.004701287 -0.002329918 0.005787199 4 6 -0.007740835 0.001523892 0.004942549 5 6 -0.007237709 -0.002787273 -0.003795266 6 6 0.001909378 0.007440085 -0.000172753 7 1 0.000183091 -0.005876579 0.002619631 8 1 -0.000400078 0.001176420 -0.000104034 9 1 0.001013123 -0.000117893 0.000291303 10 6 0.005402662 -0.001845882 -0.012525164 11 6 0.012765038 0.005206207 -0.012324589 12 1 0.001545288 0.000163586 0.000677144 13 1 -0.000262691 -0.001195178 -0.000240249 14 1 0.004469254 0.001354647 0.002435493 15 8 -0.008997540 0.016800560 0.005660289 16 16 0.005460378 -0.017354657 0.005150429 17 8 -0.000861975 -0.002526974 -0.000719263 18 1 -0.004130624 0.002844768 0.005658768 19 1 0.004818272 0.005825113 0.001381867 ------------------------------------------------------------------- Cartesian Forces: Max 0.017354657 RMS 0.005751939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018578791 RMS 0.003800703 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.05D-03 DEPred=-1.03D-02 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 6.62D-01 DXNew= 1.4270D+00 1.9857D+00 Trust test= 7.83D-01 RLast= 6.62D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00420 0.00945 0.01385 0.01572 0.01612 Eigenvalues --- 0.02015 0.02078 0.02097 0.02110 0.02118 Eigenvalues --- 0.02120 0.02133 0.03548 0.04851 0.08673 Eigenvalues --- 0.10767 0.12056 0.15138 0.15796 0.15990 Eigenvalues --- 0.15997 0.16000 0.16082 0.16719 0.21965 Eigenvalues --- 0.21986 0.22858 0.23953 0.24476 0.26016 Eigenvalues --- 0.28793 0.31250 0.32283 0.32701 0.32823 Eigenvalues --- 0.32988 0.34871 0.34890 0.34984 0.35000 Eigenvalues --- 0.35277 0.41526 0.42531 0.43666 0.43915 Eigenvalues --- 0.45783 0.45965 0.52253 0.890831000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-8.50350737D-03 EMin= 4.19770825D-03 Quartic linear search produced a step of -0.00947. Iteration 1 RMS(Cart)= 0.09283674 RMS(Int)= 0.00813297 Iteration 2 RMS(Cart)= 0.00967497 RMS(Int)= 0.00046397 Iteration 3 RMS(Cart)= 0.00012654 RMS(Int)= 0.00044772 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00044772 Iteration 1 RMS(Cart)= 0.00013539 RMS(Int)= 0.00002025 Iteration 2 RMS(Cart)= 0.00000832 RMS(Int)= 0.00002083 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00002090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57322 -0.00252 0.00018 -0.01070 -0.01051 2.56271 R2 2.71276 0.00481 -0.00026 0.01581 0.01550 2.72826 R3 2.06273 -0.00037 -0.00001 -0.00077 -0.00078 2.06195 R4 2.74187 0.00470 -0.00025 0.01659 0.01642 2.75829 R5 2.05739 0.00025 -0.00002 0.00160 0.00158 2.05897 R6 2.73040 0.00962 0.00012 0.00608 0.00605 2.73645 R7 2.59853 0.00751 0.00056 -0.00417 -0.00351 2.59501 R8 2.73501 0.00396 -0.00020 0.01203 0.01180 2.74681 R9 2.59086 0.01538 0.00057 0.03614 0.03639 2.62725 R10 2.57415 -0.00202 0.00016 -0.00778 -0.00769 2.56645 R11 2.05977 -0.00004 0.00000 -0.00017 -0.00017 2.05960 R12 2.05586 -0.00014 0.00000 -0.00009 -0.00009 2.05577 R13 2.03231 0.00493 -0.00003 0.02027 0.02024 2.05255 R14 4.48865 -0.00678 0.00000 0.00000 0.00000 4.48865 R15 2.02022 0.00590 -0.00008 0.02769 0.02761 2.04784 R16 2.03699 0.00445 -0.00003 0.01922 0.01919 2.05618 R17 3.79837 -0.00479 0.00000 0.00000 0.00000 3.79837 R18 2.04608 0.00128 0.00006 0.00362 0.00368 2.04976 R19 2.72927 0.01858 0.00053 0.05568 0.05629 2.78556 R20 2.70942 -0.00051 0.00006 0.00332 0.00338 2.71279 A1 2.11191 0.00016 0.00001 -0.00471 -0.00475 2.10717 A2 2.10139 0.00114 -0.00008 0.01164 0.01155 2.11293 A3 2.06988 -0.00130 0.00007 -0.00688 -0.00682 2.06305 A4 2.12145 0.00010 -0.00001 0.00034 0.00047 2.12192 A5 2.10233 0.00104 -0.00009 0.00880 0.00864 2.11097 A6 2.05876 -0.00112 0.00010 -0.00888 -0.00886 2.04990 A7 2.04211 0.00048 0.00002 0.00817 0.00786 2.04997 A8 2.10655 -0.00125 -0.00020 0.00122 0.00034 2.10688 A9 2.13314 0.00069 0.00020 -0.01301 -0.01415 2.11899 A10 2.08493 -0.00378 0.00000 -0.01643 -0.01610 2.06883 A11 2.09085 0.00356 0.00036 0.00838 0.00749 2.09834 A12 2.10462 0.00019 -0.00034 0.00536 0.00532 2.10994 A13 2.11126 0.00173 -0.00002 0.01033 0.01024 2.12150 A14 2.06859 -0.00259 0.00013 -0.01997 -0.01981 2.04878 A15 2.10305 0.00086 -0.00012 0.00979 0.00970 2.11275 A16 2.09231 0.00132 0.00001 0.00186 0.00177 2.09408 A17 2.07914 -0.00193 0.00008 -0.01098 -0.01085 2.06829 A18 2.11168 0.00061 -0.00009 0.00913 0.00909 2.12077 A19 2.09693 0.00164 -0.00016 0.01360 0.01341 2.11034 A20 2.17458 -0.00217 -0.00010 -0.01786 -0.01800 2.15658 A21 1.94377 0.00053 -0.00029 0.01293 0.01261 1.95638 A22 2.12532 0.00165 -0.00006 0.02518 0.02434 2.14966 A23 1.65815 0.00141 0.00105 0.00981 0.00979 1.66794 A24 2.15328 -0.00097 -0.00016 -0.02537 -0.02665 2.12663 A25 1.54689 -0.00211 0.00095 -0.00765 -0.00674 1.54016 A26 2.00210 -0.00101 -0.00013 -0.00526 -0.00632 1.99577 A27 1.56741 0.00496 -0.00020 0.07032 0.07179 1.63921 A28 2.09894 -0.00402 -0.00065 -0.00238 -0.00476 2.09418 A29 2.17714 0.00730 -0.00071 0.03698 0.03627 2.21340 D1 0.04569 0.00014 -0.00023 0.01317 0.01307 0.05876 D2 -3.13523 0.00074 0.00006 0.02098 0.02132 -3.11391 D3 -3.09167 -0.00032 -0.00027 0.00026 -0.00010 -3.09177 D4 0.01059 0.00028 0.00001 0.00807 0.00815 0.01875 D5 0.01148 -0.00053 -0.00008 -0.01120 -0.01135 0.00013 D6 -3.14121 -0.00024 0.00007 -0.01026 -0.01027 3.13171 D7 -3.13427 -0.00007 -0.00004 0.00153 0.00149 -3.13277 D8 -0.00377 0.00022 0.00011 0.00247 0.00257 -0.00120 D9 -0.05134 0.00039 0.00035 -0.00575 -0.00550 -0.05683 D10 -3.13754 0.00198 -0.00008 0.06669 0.06722 -3.07033 D11 3.12864 -0.00024 0.00008 -0.01375 -0.01384 3.11479 D12 0.04243 0.00135 -0.00036 0.05868 0.05887 0.10130 D13 0.00307 -0.00049 -0.00019 -0.00376 -0.00398 -0.00091 D14 -3.05879 -0.00021 -0.00091 0.03445 0.03344 -3.02535 D15 3.08836 -0.00217 0.00025 -0.07689 -0.07673 3.01164 D16 0.02650 -0.00190 -0.00047 -0.03867 -0.03930 -0.01280 D17 0.19205 -0.00453 0.00089 -0.22588 -0.22486 -0.03281 D18 -2.52792 -0.00471 0.00233 -0.25493 -0.25249 -2.78041 D19 -2.89121 -0.00284 0.00043 -0.15030 -0.14998 -3.04119 D20 0.67201 -0.00302 0.00187 -0.17936 -0.17761 0.49440 D21 0.05247 0.00012 -0.00010 0.00602 0.00603 0.05849 D22 -3.11494 0.00008 -0.00022 0.01267 0.01238 -3.10255 D23 3.11368 -0.00001 0.00063 -0.03238 -0.03157 3.08212 D24 -0.05372 -0.00004 0.00051 -0.02573 -0.02521 -0.07893 D25 -0.48258 -0.00128 -0.00249 0.03119 0.02855 -0.45403 D26 1.11424 -0.00273 -0.00070 0.03086 0.02944 1.14369 D27 2.73869 0.00405 -0.00027 0.11891 0.11766 2.85635 D28 2.73966 -0.00082 -0.00323 0.07085 0.06785 2.80751 D29 -1.94671 -0.00227 -0.00143 0.07052 0.06875 -1.87796 D30 -0.32226 0.00451 -0.00100 0.15857 0.15696 -0.16530 D31 -0.06031 0.00029 0.00024 0.00093 0.00107 -0.05924 D32 3.09258 0.00001 0.00009 0.00009 0.00010 3.09268 D33 3.10760 0.00037 0.00036 -0.00542 -0.00509 3.10251 D34 -0.02269 0.00009 0.00021 -0.00625 -0.00606 -0.02875 D35 -1.24376 0.00135 0.00002 0.12650 0.12740 -1.11636 D36 0.88165 0.00285 0.00028 0.15136 0.15149 1.03314 D37 2.88397 0.00174 0.00013 0.14425 0.14392 3.02788 D38 -1.55391 0.00077 0.00133 -0.14675 -0.14542 -1.69933 Item Value Threshold Converged? Maximum Force 0.018565 0.000450 NO RMS Force 0.003738 0.000300 NO Maximum Displacement 0.411712 0.001800 NO RMS Displacement 0.097193 0.001200 NO Predicted change in Energy=-5.689250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.862423 -0.952488 -0.341996 2 6 0 -1.644674 -1.472672 -0.049451 3 6 0 -0.542446 -0.630012 0.403887 4 6 0 -0.774158 0.798212 0.462076 5 6 0 -2.077750 1.306761 0.068592 6 6 0 -3.089731 0.472011 -0.282896 7 1 0 0.890648 -2.223318 0.479120 8 1 0 -3.693501 -1.595563 -0.635843 9 1 0 -1.462186 -2.544673 -0.117692 10 6 0 0.705884 -1.161692 0.615373 11 6 0 0.272866 1.665895 0.751457 12 1 0 -2.219843 2.387244 0.083828 13 1 0 -4.078121 0.850871 -0.533895 14 1 0 1.148580 1.371299 1.326142 15 8 0 1.316543 1.276904 -0.921737 16 16 0 1.855759 -0.074803 -1.156201 17 8 0 3.191626 -0.526651 -0.887699 18 1 0 0.206283 2.729936 0.551628 19 1 0 1.458629 -0.693715 1.238839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356130 0.000000 3 C 2.458175 1.459622 0.000000 4 C 2.841185 2.485231 1.448067 0.000000 5 C 2.426623 2.815446 2.494127 1.453549 0.000000 6 C 1.443731 2.434025 2.859158 2.454235 1.358107 7 H 4.046577 2.696426 2.144305 3.449857 4.630483 8 H 1.091138 2.134631 3.455788 3.931685 3.395639 9 H 2.132142 1.089562 2.187211 3.461848 3.904762 10 C 3.700424 2.462483 1.373222 2.460741 3.760432 11 C 4.228665 3.764175 2.461042 1.390278 2.474000 12 H 3.427542 3.904809 3.466977 2.181307 1.089893 13 H 2.183312 3.399295 3.946321 3.451218 2.138296 14 H 4.926542 4.216953 2.777656 2.184481 3.463351 15 O 4.771797 4.133988 2.974802 2.552472 3.535940 16 S 4.867700 3.928353 2.914364 3.208962 4.345265 17 O 6.093491 4.998741 3.952489 4.393699 5.660584 18 H 4.876039 4.631333 3.445529 2.168142 2.734146 19 H 4.608416 3.449196 2.169218 2.795450 4.228162 6 7 8 9 10 6 C 0.000000 7 H 4.867122 0.000000 8 H 2.182653 4.759374 0.000000 9 H 3.431702 2.448527 2.479528 0.000000 10 C 4.228778 1.086164 4.594385 2.674051 0.000000 11 C 3.715145 3.947379 5.319189 4.636239 2.863786 12 H 2.135254 5.575723 4.307244 4.993842 4.630050 13 H 1.087866 5.930051 2.478581 4.306514 5.315819 14 H 4.621796 3.702060 6.008112 4.922966 2.667811 15 O 4.524513 3.794119 5.782158 4.792940 2.946585 16 S 5.051686 2.867373 5.777349 4.264682 2.375293 17 O 6.388940 3.168812 6.972157 5.130623 2.973452 18 H 4.081465 5.000833 5.943765 5.572546 3.924084 19 H 4.935805 1.799850 5.556277 3.714483 1.083669 11 12 13 14 15 11 C 0.000000 12 H 2.679491 0.000000 13 H 4.609499 2.489020 0.000000 14 H 1.088083 3.731187 5.572162 0.000000 15 O 2.010013 3.840578 5.425341 2.256121 0.000000 16 S 3.028983 4.920353 6.037803 2.958604 1.474055 17 O 4.001656 6.222431 7.407562 3.560526 2.601904 18 H 1.084688 2.494466 4.802641 1.825839 2.348357 19 H 2.685392 4.935333 6.015309 2.089984 2.927731 16 17 18 19 16 S 0.000000 17 O 1.435549 0.000000 18 H 3.674780 4.646428 0.000000 19 H 2.505389 2.748336 3.709718 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 -2.787004 -1.059668 -0.452420 2 6 0 -1.625230 -1.538303 0.057755 3 6 0 -0.606882 -0.647802 0.605909 4 6 0 -0.849976 0.777151 0.520386 5 6 0 -2.081383 1.235390 -0.101272 6 6 0 -3.025867 0.361704 -0.536104 7 1 0 0.804439 -2.209384 1.015393 8 1 0 -3.562026 -1.735228 -0.817855 9 1 0 -1.430601 -2.609546 0.099014 10 6 0 0.597363 -1.143465 1.041627 11 6 0 0.138376 1.679585 0.896745 12 1 0 -2.228133 2.311758 -0.189378 13 1 0 -3.966625 0.705958 -0.960268 14 1 0 0.918725 1.441720 1.616745 15 8 0 1.423368 1.183031 -0.566943 16 16 0 1.996705 -0.174106 -0.614936 17 8 0 3.278616 -0.584613 -0.115949 18 1 0 0.098697 2.724707 0.609180 19 1 0 1.245992 -0.619175 1.733536 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0596443 0.6856451 0.5891149 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4593855487 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\bt1215\Year 3 TS Lab\Diels-Alder Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.010617 -0.000544 -0.001543 Ang= 1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281197062407E-02 A.U. after 17 cycles NFock= 16 Conv=0.81D-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 -0.000210965 -0.000702372 -0.000411571 2 6 0.000102319 -0.000889080 0.001513334 3 6 -0.002221621 -0.000919869 -0.001930499 4 6 0.006164399 0.009484224 0.004500597 5 6 -0.000239325 -0.000342721 0.000233669 6 6 0.000898261 0.001616695 0.000073788 7 1 0.000882757 0.002211537 0.000276793 8 1 0.000023288 0.000903347 -0.000277365 9 1 0.000526021 0.000326652 0.000556508 10 6 0.006457986 -0.001143868 -0.005329252 11 6 -0.003835021 -0.006525738 -0.010755941 12 1 0.000197438 0.000293434 0.000409851 13 1 0.000177007 -0.000587968 -0.000309685 14 1 -0.001833446 0.000840009 -0.001619968 15 8 0.001243413 -0.007406028 0.005794245 16 16 -0.001015912 0.002432833 0.003776776 17 8 -0.005156383 0.001534156 -0.000562782 18 1 -0.001287532 -0.000147983 0.002447892 19 1 -0.000872683 -0.000977260 0.001613609 ------------------------------------------------------------------- Cartesian Forces: Max 0.010755941 RMS 0.003181059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012115708 RMS 0.002111739 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.79D-03 DEPred=-5.69D-03 R= 6.66D-01 TightC=F SS= 1.41D+00 RLast= 5.79D-01 DXNew= 2.4000D+00 1.7384D+00 Trust test= 6.66D-01 RLast= 5.79D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00463 0.01263 0.01386 0.01537 0.01656 Eigenvalues --- 0.02046 0.02084 0.02101 0.02115 0.02119 Eigenvalues --- 0.02123 0.02138 0.03529 0.04590 0.08449 Eigenvalues --- 0.10815 0.12055 0.15027 0.15669 0.15995 Eigenvalues --- 0.15999 0.16002 0.16022 0.16866 0.21980 Eigenvalues --- 0.22065 0.22845 0.23911 0.24415 0.25675 Eigenvalues --- 0.29478 0.30958 0.32322 0.32785 0.32824 Eigenvalues --- 0.32990 0.34870 0.34900 0.34995 0.35002 Eigenvalues --- 0.36936 0.41449 0.43506 0.43721 0.45053 Eigenvalues --- 0.45893 0.46242 0.50113 0.891761000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-1.36801953D-03 EMin= 4.63140647D-03 Quartic linear search produced a step of -0.09557. Iteration 1 RMS(Cart)= 0.04897190 RMS(Int)= 0.00171239 Iteration 2 RMS(Cart)= 0.00196588 RMS(Int)= 0.00017003 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00017003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017003 Iteration 1 RMS(Cart)= 0.00006089 RMS(Int)= 0.00000901 Iteration 2 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000926 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56271 0.00096 0.00100 -0.00339 -0.00239 2.56032 R2 2.72826 0.00088 -0.00148 0.00569 0.00425 2.73250 R3 2.06195 -0.00048 0.00007 -0.00128 -0.00120 2.06075 R4 2.75829 -0.00085 -0.00157 0.00521 0.00360 2.76189 R5 2.05897 -0.00027 -0.00015 -0.00049 -0.00064 2.05834 R6 2.73645 0.00316 -0.00058 0.01588 0.01517 2.75162 R7 2.59501 0.00447 0.00034 0.00490 0.00527 2.60028 R8 2.74681 -0.00122 -0.00113 0.00438 0.00325 2.75006 R9 2.62725 -0.01212 -0.00348 -0.02533 -0.02894 2.59830 R10 2.56645 -0.00105 0.00074 -0.00642 -0.00565 2.56080 R11 2.05960 0.00027 0.00002 0.00059 0.00061 2.06021 R12 2.05577 -0.00029 0.00001 -0.00086 -0.00085 2.05492 R13 2.05255 -0.00205 -0.00193 -0.00280 -0.00473 2.04782 R14 4.48865 -0.00568 0.00000 0.00000 0.00000 4.48865 R15 2.04784 -0.00010 -0.00264 0.00190 -0.00074 2.04710 R16 2.05618 -0.00256 -0.00183 -0.00423 -0.00606 2.05012 R17 3.79837 -0.00494 0.00000 0.00000 0.00000 3.79837 R18 2.04976 -0.00052 -0.00035 -0.00207 -0.00242 2.04734 R19 2.78556 -0.00711 -0.00538 -0.02216 -0.02750 2.75806 R20 2.71279 -0.00539 -0.00032 -0.00617 -0.00649 2.70630 A1 2.10717 0.00055 0.00045 0.00116 0.00156 2.10873 A2 2.11293 0.00048 -0.00110 0.00613 0.00505 2.11799 A3 2.06305 -0.00104 0.00065 -0.00733 -0.00665 2.05641 A4 2.12192 -0.00060 -0.00005 0.00118 0.00097 2.12289 A5 2.11097 0.00103 -0.00083 0.00634 0.00554 2.11651 A6 2.04990 -0.00043 0.00085 -0.00705 -0.00619 2.04371 A7 2.04997 -0.00073 -0.00075 -0.00163 -0.00235 2.04762 A8 2.10688 0.00025 -0.00003 -0.00554 -0.00533 2.10156 A9 2.11899 0.00053 0.00135 0.00623 0.00751 2.12650 A10 2.06883 0.00109 0.00154 -0.00378 -0.00230 2.06653 A11 2.09834 -0.00101 -0.00072 0.01150 0.01031 2.10865 A12 2.10994 -0.00013 -0.00051 -0.01098 -0.01125 2.09868 A13 2.12150 -0.00071 -0.00098 0.00293 0.00187 2.12337 A14 2.04878 0.00000 0.00189 -0.00701 -0.00510 2.04367 A15 2.11275 0.00072 -0.00093 0.00427 0.00336 2.11611 A16 2.09408 0.00044 -0.00017 0.00178 0.00160 2.09568 A17 2.06829 -0.00078 0.00104 -0.00673 -0.00568 2.06260 A18 2.12077 0.00034 -0.00087 0.00497 0.00410 2.12487 A19 2.11034 0.00165 -0.00128 0.00347 0.00187 2.11222 A20 2.15658 -0.00110 0.00172 -0.00800 -0.00660 2.14999 A21 1.95638 -0.00089 -0.00120 -0.01050 -0.01205 1.94433 A22 2.14966 -0.00084 -0.00233 0.00705 0.00468 2.15435 A23 1.66794 -0.00108 -0.00094 0.00695 0.00539 1.67333 A24 2.12663 0.00076 0.00255 -0.00673 -0.00425 2.12238 A25 1.54016 -0.00002 0.00064 -0.01838 -0.01769 1.52246 A26 1.99577 -0.00008 0.00060 -0.00537 -0.00468 1.99109 A27 1.63921 0.00217 -0.00686 0.04369 0.03726 1.67647 A28 2.09418 0.00357 0.00046 0.01917 0.01885 2.11302 A29 2.21340 0.00008 -0.00347 0.01571 0.01225 2.22565 D1 0.05876 -0.00052 -0.00125 -0.01681 -0.01809 0.04067 D2 -3.11391 -0.00033 -0.00204 0.00146 -0.00050 -3.11441 D3 -3.09177 -0.00043 0.00001 -0.02105 -0.02110 -3.11287 D4 0.01875 -0.00024 -0.00078 -0.00278 -0.00351 0.01524 D5 0.00013 0.00009 0.00108 -0.00552 -0.00449 -0.00436 D6 3.13171 0.00004 0.00098 -0.00329 -0.00233 3.12938 D7 -3.13277 0.00000 -0.00014 -0.00147 -0.00164 -3.13441 D8 -0.00120 -0.00006 -0.00025 0.00076 0.00052 -0.00068 D9 -0.05683 0.00048 0.00053 0.02707 0.02763 -0.02920 D10 -3.07033 -0.00003 -0.00642 0.03482 0.02851 -3.04182 D11 3.11479 0.00027 0.00132 0.00918 0.01054 3.12533 D12 0.10130 -0.00024 -0.00563 0.01694 0.01142 0.11272 D13 -0.00091 0.00004 0.00038 -0.01551 -0.01521 -0.01613 D14 -3.02535 0.00061 -0.00320 0.01662 0.01357 -3.01178 D15 3.01164 0.00053 0.00733 -0.02424 -0.01712 2.99452 D16 -0.01280 0.00110 0.00376 0.00789 0.01167 -0.00113 D17 -0.03281 0.00061 0.02149 -0.04239 -0.02092 -0.05374 D18 -2.78041 0.00185 0.02413 0.00733 0.03131 -2.74910 D19 -3.04119 0.00018 0.01433 -0.03370 -0.01922 -3.06041 D20 0.49440 0.00142 0.01697 0.01601 0.03302 0.52742 D21 0.05849 -0.00047 -0.00058 -0.00577 -0.00627 0.05223 D22 -3.10255 0.00000 -0.00118 0.00580 0.00461 -3.09794 D23 3.08212 -0.00111 0.00302 -0.03655 -0.03338 3.04874 D24 -0.07893 -0.00064 0.00241 -0.02498 -0.02250 -0.10143 D25 -0.45403 0.00004 -0.00273 -0.00199 -0.00474 -0.45878 D26 1.14369 -0.00078 -0.00281 -0.01868 -0.02193 1.12176 D27 2.85635 0.00126 -0.01124 0.03660 0.02513 2.88148 D28 2.80751 0.00055 -0.00648 0.03036 0.02393 2.83144 D29 -1.87796 -0.00027 -0.00657 0.01368 0.00674 -1.87122 D30 -0.16530 0.00177 -0.01500 0.06896 0.05380 -0.11149 D31 -0.05924 0.00043 -0.00010 0.01664 0.01655 -0.04269 D32 3.09268 0.00049 -0.00001 0.01440 0.01437 3.10705 D33 3.10251 -0.00005 0.00049 0.00478 0.00532 3.10783 D34 -0.02875 0.00001 0.00058 0.00254 0.00314 -0.02562 D35 -1.11636 0.00214 -0.01218 0.09881 0.08680 -1.02956 D36 1.03314 0.00127 -0.01448 0.10431 0.08995 1.12309 D37 3.02788 0.00118 -0.01375 0.09768 0.08371 3.11159 D38 -1.69933 0.00107 0.01390 -0.14638 -0.13248 -1.83181 Item Value Threshold Converged? Maximum Force 0.012079 0.000450 NO RMS Force 0.001974 0.000300 NO Maximum Displacement 0.298067 0.001800 NO RMS Displacement 0.049602 0.001200 NO Predicted change in Energy=-7.843591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.837933 -0.951142 -0.358623 2 6 0 -1.630827 -1.473173 -0.032986 3 6 0 -0.530182 -0.629621 0.428606 4 6 0 -0.768627 0.805481 0.490526 5 6 0 -2.068484 1.309856 0.073657 6 6 0 -3.066076 0.475822 -0.307837 7 1 0 0.896888 -2.229653 0.518067 8 1 0 -3.664091 -1.587663 -0.677211 9 1 0 -1.443478 -2.544498 -0.092749 10 6 0 0.718345 -1.167840 0.640513 11 6 0 0.256889 1.678629 0.767025 12 1 0 -2.209845 2.390762 0.088850 13 1 0 -4.047826 0.849220 -0.589291 14 1 0 1.138727 1.403983 1.336133 15 8 0 1.321052 1.277562 -0.890339 16 16 0 1.792756 -0.074218 -1.173777 17 8 0 3.127520 -0.577088 -1.045429 18 1 0 0.160901 2.742572 0.586515 19 1 0 1.456278 -0.715445 1.291882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354866 0.000000 3 C 2.459435 1.461528 0.000000 4 C 2.844083 2.491930 1.456093 0.000000 5 C 2.427145 2.819249 2.500787 1.455267 0.000000 6 C 1.445979 2.435993 2.862710 2.454451 1.355117 7 H 4.043769 2.695416 2.145842 3.462187 4.638864 8 H 1.090502 2.135954 3.458621 3.933759 3.391959 9 H 2.134005 1.089224 2.184645 3.466698 3.908244 10 C 3.700317 2.462811 1.376010 2.475394 3.771832 11 C 4.214345 3.759966 2.462118 1.374962 2.454406 12 H 3.429731 3.908977 3.472667 2.179809 1.090216 13 H 2.181365 3.397774 3.949291 3.452689 2.137635 14 H 4.922666 4.221722 2.782878 2.170543 3.448029 15 O 4.748369 4.124947 2.967159 2.548805 3.524101 16 S 4.782965 3.870323 2.876133 3.178750 4.287298 17 O 6.016498 4.946704 3.943897 4.410285 5.640157 18 H 4.850754 4.622399 3.445899 2.150711 2.699232 19 H 4.606514 3.443784 2.167634 2.811689 4.243803 6 7 8 9 10 6 C 0.000000 7 H 4.868963 0.000000 8 H 2.179915 4.758506 0.000000 9 H 3.435320 2.439167 2.487620 0.000000 10 C 4.233537 1.083660 4.595476 2.665772 0.000000 11 C 3.693801 3.968155 5.303637 4.633062 2.886404 12 H 2.134828 5.584287 4.304596 4.997709 4.641366 13 H 1.087417 5.929241 2.468477 4.306565 5.319524 14 H 4.609175 3.732430 6.005877 4.929502 2.697198 15 O 4.497665 3.803167 5.753833 4.784028 2.947330 16 S 4.965948 2.882849 5.684565 4.212376 2.375293 17 O 6.325606 3.186096 6.876251 5.066786 2.999252 18 H 4.043687 5.026866 5.914263 5.566735 3.950314 19 H 4.942662 1.790121 5.554843 3.697462 1.083277 11 12 13 14 15 11 C 0.000000 12 H 2.655528 0.000000 13 H 4.588908 2.492871 0.000000 14 H 1.084875 3.707072 5.560157 0.000000 15 O 2.010013 3.829525 5.394345 2.237499 0.000000 16 S 3.032832 4.867357 5.941949 2.985377 1.459503 17 O 4.076000 6.211456 7.329939 3.681274 2.593666 18 H 1.083408 2.447831 4.762424 1.819311 2.381870 19 H 2.728663 4.953410 6.023467 2.143542 2.958454 16 17 18 19 16 S 0.000000 17 O 1.432113 0.000000 18 H 3.700794 4.741752 0.000000 19 H 2.569798 2.876667 3.759445 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 -2.736043 -1.087757 -0.470551 2 6 0 -1.592255 -1.546679 0.092299 3 6 0 -0.591402 -0.636620 0.645607 4 6 0 -0.853275 0.791503 0.535617 5 6 0 -2.073486 1.222269 -0.130210 6 6 0 -2.985843 0.331542 -0.589069 7 1 0 0.820325 -2.184129 1.111308 8 1 0 -3.491805 -1.771699 -0.858161 9 1 0 -1.385334 -2.613754 0.162613 10 6 0 0.611981 -1.120705 1.104883 11 6 0 0.103299 1.712552 0.892207 12 1 0 -2.227880 2.296123 -0.237783 13 1 0 -3.912798 0.652354 -1.058441 14 1 0 0.883644 1.513069 1.618996 15 8 0 1.428017 1.193548 -0.527622 16 16 0 1.955171 -0.165207 -0.605345 17 8 0 3.256848 -0.619272 -0.217522 18 1 0 0.025775 2.753268 0.601224 19 1 0 1.228565 -0.592755 1.822227 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0098792 0.6977071 0.5988783 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7469658250 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\bt1215\Year 3 TS Lab\Diels-Alder Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005582 0.000313 -0.002702 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331169360106E-02 A.U. after 16 cycles NFock= 15 Conv=0.75D-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 -0.000499285 0.000148953 -0.000500005 2 6 0.001673231 0.000203991 0.000528202 3 6 -0.000698812 0.000371476 -0.000413039 4 6 -0.001986757 -0.003143591 -0.000228906 5 6 0.000052559 0.000125237 0.000160839 6 6 -0.000564387 -0.000415621 -0.000108536 7 1 0.001151561 0.001172315 -0.001369345 8 1 -0.000037520 0.000257784 0.000037715 9 1 -0.000054054 0.000039576 0.000621568 10 6 -0.000861425 0.002009351 -0.001614205 11 6 0.003433819 0.000492777 -0.002612388 12 1 -0.000242073 0.000250327 0.000440104 13 1 -0.000067384 -0.000203023 -0.000214384 14 1 0.000292948 0.000398318 -0.000914754 15 8 -0.002059156 0.000634462 0.004157109 16 16 0.003536832 -0.004390800 0.001605362 17 8 -0.003684962 0.000347064 0.000657347 18 1 0.000111123 0.001040781 0.001082656 19 1 0.000503741 0.000660623 -0.001315340 ------------------------------------------------------------------- Cartesian Forces: Max 0.004390800 RMS 0.001491169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005082795 RMS 0.001354502 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.00D-04 DEPred=-7.84D-04 R= 6.37D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 2.9237D+00 7.2547D-01 Trust test= 6.37D-01 RLast= 2.42D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00631 0.01263 0.01340 0.01629 0.01824 Eigenvalues --- 0.02001 0.02086 0.02099 0.02117 0.02121 Eigenvalues --- 0.02128 0.02289 0.03691 0.04264 0.06846 Eigenvalues --- 0.10471 0.12050 0.15089 0.15649 0.15879 Eigenvalues --- 0.15999 0.16001 0.16003 0.17030 0.21718 Eigenvalues --- 0.21991 0.22902 0.24119 0.24438 0.25625 Eigenvalues --- 0.29531 0.31182 0.32340 0.32657 0.32978 Eigenvalues --- 0.33241 0.34863 0.34896 0.34997 0.35000 Eigenvalues --- 0.39200 0.41357 0.43278 0.43620 0.45352 Eigenvalues --- 0.45769 0.48153 0.52981 0.876631000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-9.98817524D-04 EMin= 6.30862952D-03 Quartic linear search produced a step of -0.24180. Iteration 1 RMS(Cart)= 0.04033058 RMS(Int)= 0.00128924 Iteration 2 RMS(Cart)= 0.00149461 RMS(Int)= 0.00035530 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00035529 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035529 Iteration 1 RMS(Cart)= 0.00002410 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56032 0.00074 0.00058 0.00073 0.00130 2.56162 R2 2.73250 0.00005 -0.00103 0.00489 0.00385 2.73636 R3 2.06075 -0.00013 0.00029 -0.00153 -0.00124 2.05951 R4 2.76189 -0.00146 -0.00087 -0.00044 -0.00130 2.76058 R5 2.05834 -0.00008 0.00015 -0.00072 -0.00057 2.05777 R6 2.75162 -0.00272 -0.00367 0.00696 0.00335 2.75496 R7 2.60028 -0.00202 -0.00127 0.00515 0.00386 2.60414 R8 2.75006 0.00057 -0.00079 0.00199 0.00121 2.75127 R9 2.59830 0.00350 0.00700 -0.02401 -0.01696 2.58135 R10 2.56080 0.00100 0.00137 -0.00266 -0.00130 2.55950 R11 2.06021 0.00029 -0.00015 0.00133 0.00118 2.06139 R12 2.05492 0.00005 0.00021 -0.00072 -0.00051 2.05441 R13 2.04782 -0.00080 0.00114 -0.00675 -0.00561 2.04221 R14 4.48865 -0.00508 0.00000 0.00000 0.00000 4.48865 R15 2.04710 -0.00017 0.00018 -0.00025 -0.00007 2.04703 R16 2.05012 -0.00034 0.00147 -0.00724 -0.00578 2.04434 R17 3.79837 -0.00183 0.00000 0.00000 0.00000 3.79838 R18 2.04734 0.00083 0.00058 -0.00019 0.00039 2.04774 R19 2.75806 0.00259 0.00665 -0.01521 -0.00857 2.74949 R20 2.70630 -0.00350 0.00157 -0.00994 -0.00837 2.69793 A1 2.10873 -0.00020 -0.00038 0.00222 0.00179 2.11052 A2 2.11799 0.00033 -0.00122 0.00564 0.00444 2.12243 A3 2.05641 -0.00013 0.00161 -0.00781 -0.00619 2.05022 A4 2.12289 -0.00050 -0.00024 -0.00262 -0.00288 2.12001 A5 2.11651 0.00041 -0.00134 0.00766 0.00634 2.12285 A6 2.04371 0.00009 0.00150 -0.00491 -0.00340 2.04031 A7 2.04762 0.00141 0.00057 0.00096 0.00147 2.04909 A8 2.10156 0.00148 0.00129 0.00341 0.00467 2.10622 A9 2.12650 -0.00294 -0.00182 -0.00508 -0.00680 2.11970 A10 2.06653 -0.00006 0.00056 0.00140 0.00191 2.06844 A11 2.10865 -0.00238 -0.00249 -0.00630 -0.00858 2.10007 A12 2.09868 0.00246 0.00272 0.00410 0.00675 2.10543 A13 2.12337 -0.00052 -0.00045 -0.00250 -0.00299 2.12038 A14 2.04367 0.00031 0.00123 -0.00236 -0.00112 2.04256 A15 2.11611 0.00020 -0.00081 0.00493 0.00413 2.12024 A16 2.09568 -0.00014 -0.00039 0.00216 0.00172 2.09740 A17 2.06260 -0.00018 0.00137 -0.00683 -0.00544 2.05717 A18 2.12487 0.00033 -0.00099 0.00471 0.00374 2.12861 A19 2.11222 0.00156 -0.00045 0.02743 0.02518 2.13740 A20 2.14999 -0.00010 0.00160 0.00443 0.00424 2.15422 A21 1.94433 -0.00035 0.00291 0.00493 0.00597 1.95030 A22 2.15435 -0.00004 -0.00113 -0.00816 -0.00934 2.14501 A23 1.67333 0.00266 -0.00130 0.01694 0.01569 1.68902 A24 2.12238 0.00044 0.00103 0.00966 0.01026 2.13264 A25 1.52246 -0.00281 0.00428 -0.02339 -0.01907 1.50339 A26 1.99109 -0.00055 0.00113 -0.00850 -0.00739 1.98370 A27 1.67647 0.00069 -0.00901 0.04218 0.03267 1.70913 A28 2.11302 0.00237 -0.00456 0.03648 0.03223 2.14526 A29 2.22565 0.00167 -0.00296 0.01678 0.01381 2.23946 D1 0.04067 -0.00007 0.00437 -0.02493 -0.02056 0.02011 D2 -3.11441 -0.00006 0.00012 -0.01325 -0.01315 -3.12756 D3 -3.11287 -0.00004 0.00510 -0.02036 -0.01524 -3.12811 D4 0.01524 -0.00003 0.00085 -0.00869 -0.00783 0.00741 D5 -0.00436 -0.00007 0.00109 -0.00203 -0.00094 -0.00529 D6 3.12938 0.00000 0.00056 0.00291 0.00346 3.13284 D7 -3.13441 -0.00009 0.00040 -0.00653 -0.00611 -3.14052 D8 -0.00068 -0.00003 -0.00013 -0.00159 -0.00172 -0.00239 D9 -0.02920 0.00018 -0.00668 0.02868 0.02199 -0.00722 D10 -3.04182 0.00085 -0.00689 0.03506 0.02812 -3.01370 D11 3.12533 0.00016 -0.00255 0.01738 0.01484 3.14017 D12 0.11272 0.00084 -0.00276 0.02376 0.02098 0.13369 D13 -0.01613 -0.00018 0.00368 -0.00679 -0.00309 -0.01922 D14 -3.01178 -0.00058 -0.00328 -0.00097 -0.00429 -3.01607 D15 2.99452 -0.00051 0.00414 -0.01259 -0.00836 2.98616 D16 -0.00113 -0.00091 -0.00282 -0.00677 -0.00957 -0.01070 D17 -0.05374 0.00142 0.00506 0.05824 0.06356 0.00982 D18 -2.74910 -0.00156 -0.00757 -0.04487 -0.05265 -2.80174 D19 -3.06041 0.00178 0.00465 0.06442 0.06927 -2.99114 D20 0.52742 -0.00120 -0.00798 -0.03869 -0.04693 0.48049 D21 0.05223 0.00005 0.00152 -0.01928 -0.01780 0.03442 D22 -3.09794 -0.00015 -0.00111 -0.01090 -0.01204 -3.10998 D23 3.04874 0.00004 0.00807 -0.02596 -0.01792 3.03082 D24 -0.10143 -0.00017 0.00544 -0.01758 -0.01216 -0.11359 D25 -0.45878 -0.00033 0.00115 -0.00934 -0.00816 -0.46693 D26 1.12176 -0.00196 0.00530 -0.02718 -0.02183 1.09992 D27 2.88148 0.00068 -0.00608 0.03632 0.03044 2.91192 D28 2.83144 -0.00052 -0.00579 -0.00317 -0.00895 2.82249 D29 -1.87122 -0.00215 -0.00163 -0.02100 -0.02262 -1.89384 D30 -0.11149 0.00049 -0.01301 0.04250 0.02965 -0.08185 D31 -0.04269 0.00008 -0.00400 0.02427 0.02027 -0.02242 D32 3.10705 0.00002 -0.00347 0.01920 0.01573 3.12278 D33 3.10783 0.00030 -0.00129 0.01558 0.01428 3.12211 D34 -0.02562 0.00024 -0.00076 0.01051 0.00974 -0.01588 D35 -1.02956 0.00068 -0.02099 -0.00363 -0.02437 -1.05393 D36 1.12309 0.00041 -0.02175 -0.01380 -0.03552 1.08756 D37 3.11159 -0.00042 -0.02024 -0.02481 -0.04535 3.06624 D38 -1.83181 0.00264 0.03203 0.07209 0.10413 -1.72768 Item Value Threshold Converged? Maximum Force 0.003568 0.000450 NO RMS Force 0.001236 0.000300 NO Maximum Displacement 0.196025 0.001800 NO RMS Displacement 0.039909 0.001200 NO Predicted change in Energy=-5.774021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.851040 -0.949502 -0.350914 2 6 0 -1.646997 -1.474780 -0.016418 3 6 0 -0.542037 -0.627983 0.426354 4 6 0 -0.780296 0.809020 0.486534 5 6 0 -2.084420 1.314785 0.082642 6 6 0 -3.078157 0.479837 -0.304431 7 1 0 0.939377 -2.199851 0.444562 8 1 0 -3.680698 -1.580250 -0.669640 9 1 0 -1.459661 -2.546600 -0.059612 10 6 0 0.715919 -1.156882 0.618285 11 6 0 0.248475 1.668285 0.749633 12 1 0 -2.226453 2.396036 0.108230 13 1 0 -4.060122 0.847920 -0.591043 14 1 0 1.124280 1.380517 1.315747 15 8 0 1.335103 1.245503 -0.887637 16 16 0 1.848092 -0.085565 -1.174054 17 8 0 3.160531 -0.597218 -0.941697 18 1 0 0.160443 2.737693 0.598505 19 1 0 1.479647 -0.677416 1.218487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355553 0.000000 3 C 2.457440 1.460839 0.000000 4 C 2.842833 2.493968 1.457864 0.000000 5 C 2.429541 2.825390 2.504282 1.455908 0.000000 6 C 1.448017 2.439611 2.862380 2.452378 1.354429 7 H 4.069818 2.725355 2.160021 3.465883 4.650484 8 H 1.089845 2.138636 3.458209 3.931626 3.390466 9 H 2.138110 1.088925 2.181579 3.466987 3.914186 10 C 3.702100 2.467241 1.378051 2.474023 3.773321 11 C 4.203689 3.749467 2.449952 1.365989 2.451987 12 H 3.434173 3.915932 3.476082 2.180161 1.090840 13 H 2.179511 3.398279 3.948456 3.452527 2.138974 14 H 4.899991 4.196113 2.757119 2.154440 3.438114 15 O 4.757090 4.129392 2.959759 2.560034 3.555190 16 S 4.848277 3.935186 2.927155 3.235160 4.359463 17 O 6.050794 4.973789 3.947343 4.421252 5.675786 18 H 4.854465 4.624922 3.442512 2.148791 2.707433 19 H 4.614314 3.454950 2.171894 2.802247 4.238111 6 7 8 9 10 6 C 0.000000 7 H 4.886953 0.000000 8 H 2.177244 4.792750 0.000000 9 H 3.440754 2.475845 2.497794 0.000000 10 C 4.233825 1.080693 4.600895 2.669084 0.000000 11 C 3.686454 3.941178 5.292043 4.619292 2.866587 12 H 2.137172 5.590865 4.304737 5.004577 4.641221 13 H 1.087145 5.946123 2.458891 4.309011 5.319048 14 H 4.593113 3.689470 5.982953 4.898021 2.663007 15 O 4.516994 3.715079 5.761134 4.782925 2.902179 16 S 5.034269 2.813518 5.749438 4.270820 2.375293 17 O 6.362970 3.069800 6.916848 5.091595 2.953455 18 H 4.049906 5.000978 5.916687 5.566112 3.934039 19 H 4.942883 1.791273 5.568599 3.710379 1.083241 11 12 13 14 15 11 C 0.000000 12 H 2.658249 0.000000 13 H 4.586329 2.499597 0.000000 14 H 1.081818 3.703619 5.549552 0.000000 15 O 2.010014 3.873004 5.417978 2.217561 0.000000 16 S 3.055378 4.940093 6.009849 2.978659 1.454969 17 O 4.058715 6.251521 7.372191 3.626818 2.594365 18 H 1.083616 2.460563 4.774875 1.812553 2.411447 19 H 2.690338 4.941048 6.024125 2.090653 2.855567 16 17 18 19 16 S 0.000000 17 O 1.427681 0.000000 18 H 3.736431 4.742825 0.000000 19 H 2.492045 2.738284 3.713172 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 -2.754468 -1.093982 -0.459894 2 6 0 -1.608936 -1.551514 0.102195 3 6 0 -0.601872 -0.636447 0.633726 4 6 0 -0.871346 0.792429 0.528543 5 6 0 -2.104484 1.221540 -0.115587 6 6 0 -3.010660 0.326442 -0.576151 7 1 0 0.885206 -2.154593 1.020407 8 1 0 -3.512862 -1.774844 -0.845936 9 1 0 -1.398703 -2.616831 0.183805 10 6 0 0.619325 -1.108034 1.064203 11 6 0 0.088454 1.702293 0.870385 12 1 0 -2.267381 2.296153 -0.208345 13 1 0 -3.941700 0.638346 -1.042804 14 1 0 0.869435 1.490844 1.588500 15 8 0 1.425592 1.175683 -0.534926 16 16 0 2.000019 -0.158432 -0.619232 17 8 0 3.268377 -0.607725 -0.142077 18 1 0 0.006806 2.751764 0.613155 19 1 0 1.271066 -0.555954 1.730426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0440307 0.6874621 0.5907207 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6985131811 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\bt1215\Year 3 TS Lab\Diels-Alder Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000933 0.000664 -0.001567 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323276176277E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-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 0.000484574 0.000396698 0.000124348 2 6 0.000700676 0.000907568 -0.000335650 3 6 0.003889848 -0.002175306 -0.000069928 4 6 -0.007295233 -0.008284179 -0.002030995 5 6 0.000063008 -0.000022791 -0.000743096 6 6 -0.000483657 -0.001327534 0.000035268 7 1 -0.001657198 -0.000657800 0.001675078 8 1 0.000057212 -0.000313008 0.000130858 9 1 -0.000514573 -0.000057917 0.000392331 10 6 -0.001486053 0.004104564 -0.006769382 11 6 0.006799926 0.007001827 0.002709027 12 1 -0.000325025 -0.000227462 0.000275313 13 1 -0.000136910 0.000173217 -0.000006194 14 1 0.002853568 0.000383903 0.000025575 15 8 -0.001021553 0.003826162 0.001241791 16 16 -0.001738313 -0.003459427 0.001728930 17 8 0.000608867 -0.000426430 -0.000360918 18 1 0.000401204 0.000662216 -0.000590813 19 1 -0.001200368 -0.000504303 0.002568456 ------------------------------------------------------------------- Cartesian Forces: Max 0.008284179 RMS 0.002574978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012840548 RMS 0.001807878 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 7.89D-05 DEPred=-5.77D-04 R=-1.37D-01 Trust test=-1.37D-01 RLast= 2.03D-01 DXMaxT set to 8.69D-01 ITU= -1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53339. Iteration 1 RMS(Cart)= 0.02095039 RMS(Int)= 0.00035067 Iteration 2 RMS(Cart)= 0.00044350 RMS(Int)= 0.00009079 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00009079 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56162 -0.00109 -0.00069 0.00000 -0.00069 2.56093 R2 2.73636 -0.00100 -0.00205 0.00000 -0.00205 2.73430 R3 2.05951 0.00010 0.00066 0.00000 0.00066 2.06017 R4 2.76058 -0.00079 0.00070 0.00000 0.00070 2.76128 R5 2.05777 -0.00005 0.00030 0.00000 0.00030 2.05807 R6 2.75496 0.00010 -0.00178 0.00000 -0.00179 2.75318 R7 2.60414 -0.00575 -0.00206 0.00000 -0.00206 2.60208 R8 2.75127 0.00097 -0.00065 0.00000 -0.00065 2.75062 R9 2.58135 0.01284 0.00904 0.00000 0.00904 2.59039 R10 2.55950 0.00072 0.00069 0.00000 0.00069 2.56019 R11 2.06139 -0.00018 -0.00063 0.00000 -0.00063 2.06076 R12 2.05441 0.00018 0.00027 0.00000 0.00027 2.05468 R13 2.04221 0.00002 0.00299 0.00000 0.00299 2.04520 R14 4.48865 -0.00191 0.00000 0.00000 0.00000 4.48865 R15 2.04703 0.00035 0.00004 0.00000 0.00004 2.04706 R16 2.04434 0.00222 0.00308 0.00000 0.00308 2.04742 R17 3.79838 -0.00180 0.00000 0.00000 0.00000 3.79838 R18 2.04774 0.00070 -0.00021 0.00000 -0.00021 2.04753 R19 2.74949 0.00270 0.00457 0.00000 0.00457 2.75406 R20 2.69793 0.00065 0.00447 0.00000 0.00447 2.70239 A1 2.11052 -0.00013 -0.00095 0.00000 -0.00094 2.10958 A2 2.12243 -0.00024 -0.00237 0.00000 -0.00237 2.12005 A3 2.05022 0.00038 0.00330 0.00000 0.00329 2.05352 A4 2.12001 0.00067 0.00154 0.00000 0.00155 2.12156 A5 2.12285 -0.00071 -0.00338 0.00000 -0.00339 2.11946 A6 2.04031 0.00004 0.00181 0.00000 0.00181 2.04212 A7 2.04909 0.00048 -0.00078 0.00000 -0.00077 2.04832 A8 2.10622 -0.00154 -0.00249 0.00000 -0.00249 2.10373 A9 2.11970 0.00116 0.00363 0.00000 0.00362 2.12331 A10 2.06844 -0.00130 -0.00102 0.00000 -0.00101 2.06744 A11 2.10007 0.00102 0.00458 0.00000 0.00456 2.10463 A12 2.10543 0.00025 -0.00360 0.00000 -0.00360 2.10183 A13 2.12038 0.00042 0.00159 0.00000 0.00161 2.12199 A14 2.04256 0.00004 0.00060 0.00000 0.00059 2.04315 A15 2.12024 -0.00046 -0.00220 0.00000 -0.00221 2.11803 A16 2.09740 -0.00013 -0.00092 0.00000 -0.00090 2.09650 A17 2.05717 0.00019 0.00290 0.00000 0.00290 2.06006 A18 2.12861 -0.00006 -0.00200 0.00000 -0.00200 2.12661 A19 2.13740 -0.00148 -0.01343 0.00000 -0.01298 2.12442 A20 2.15422 -0.00078 -0.00226 0.00000 -0.00180 2.15242 A21 1.95030 0.00108 -0.00318 0.00000 -0.00270 1.94760 A22 2.14501 0.00080 0.00498 0.00000 0.00500 2.15001 A23 1.68902 -0.00268 -0.00837 0.00000 -0.00834 1.68068 A24 2.13264 0.00043 -0.00547 0.00000 -0.00536 2.12729 A25 1.50339 0.00066 0.01017 0.00000 0.01016 1.51355 A26 1.98370 -0.00082 0.00394 0.00000 0.00395 1.98765 A27 1.70913 0.00037 -0.01742 0.00000 -0.01733 1.69180 A28 2.14526 -0.00247 -0.01719 0.00000 -0.01721 2.12805 A29 2.23946 0.00093 -0.00737 0.00000 -0.00737 2.23210 D1 0.02011 -0.00006 0.01096 0.00000 0.01097 0.03108 D2 -3.12756 -0.00062 0.00702 0.00000 0.00701 -3.12054 D3 -3.12811 0.00025 0.00813 0.00000 0.00813 -3.11998 D4 0.00741 -0.00031 0.00418 0.00000 0.00417 0.01158 D5 -0.00529 0.00013 0.00050 0.00000 0.00050 -0.00479 D6 3.13284 0.00016 -0.00185 0.00000 -0.00184 3.13100 D7 -3.14052 -0.00016 0.00326 0.00000 0.00325 -3.13727 D8 -0.00239 -0.00014 0.00092 0.00000 0.00091 -0.00148 D9 -0.00722 -0.00007 -0.01173 0.00000 -0.01172 -0.01894 D10 -3.01370 -0.00100 -0.01500 0.00000 -0.01500 -3.02870 D11 3.14017 0.00047 -0.00792 0.00000 -0.00792 3.13225 D12 0.13369 -0.00046 -0.01119 0.00000 -0.01119 0.12250 D13 -0.01922 0.00016 0.00165 0.00000 0.00165 -0.01757 D14 -3.01607 0.00031 0.00229 0.00000 0.00229 -3.01378 D15 2.98616 0.00087 0.00446 0.00000 0.00445 2.99061 D16 -0.01070 0.00102 0.00510 0.00000 0.00510 -0.00560 D17 0.00982 -0.00150 -0.03390 0.00000 -0.03397 -0.02415 D18 -2.80174 0.00291 0.02808 0.00000 0.02815 -2.77359 D19 -2.99114 -0.00241 -0.03695 0.00000 -0.03702 -3.02816 D20 0.48049 0.00200 0.02503 0.00000 0.02510 0.50559 D21 0.03442 -0.00010 0.00949 0.00000 0.00950 0.04392 D22 -3.10998 -0.00023 0.00642 0.00000 0.00643 -3.10355 D23 3.03082 -0.00018 0.00956 0.00000 0.00956 3.04037 D24 -0.11359 -0.00032 0.00648 0.00000 0.00648 -0.10710 D25 -0.46693 0.00126 0.00435 0.00000 0.00434 -0.46259 D26 1.09992 0.00041 0.01164 0.00000 0.01167 1.11159 D27 2.91192 -0.00084 -0.01624 0.00000 -0.01627 2.89565 D28 2.82249 0.00154 0.00477 0.00000 0.00477 2.82726 D29 -1.89384 0.00069 0.01207 0.00000 0.01209 -1.88175 D30 -0.08185 -0.00056 -0.01581 0.00000 -0.01584 -0.09769 D31 -0.02242 -0.00006 -0.01081 0.00000 -0.01081 -0.03323 D32 3.12278 -0.00008 -0.00839 0.00000 -0.00839 3.11439 D33 3.12211 0.00008 -0.00762 0.00000 -0.00761 3.11449 D34 -0.01588 0.00006 -0.00520 0.00000 -0.00519 -0.02107 D35 -1.05393 0.00048 0.01300 0.00000 0.01292 -1.04101 D36 1.08756 0.00136 0.01895 0.00000 0.01893 1.10650 D37 3.06624 0.00060 0.02419 0.00000 0.02428 3.09052 D38 -1.72768 -0.00078 -0.05554 0.00000 -0.05554 -1.78322 Item Value Threshold Converged? Maximum Force 0.012851 0.000450 NO RMS Force 0.001807 0.000300 NO Maximum Displacement 0.103299 0.001800 NO RMS Displacement 0.021131 0.001200 NO Predicted change in Energy=-2.580775D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844293 -0.950309 -0.354965 2 6 0 -1.638615 -1.473919 -0.025263 3 6 0 -0.535891 -0.628856 0.427499 4 6 0 -0.774201 0.807139 0.488612 5 6 0 -2.076064 1.312214 0.077852 6 6 0 -3.071905 0.477775 -0.306185 7 1 0 0.917204 -2.216238 0.483705 8 1 0 -3.672137 -1.584106 -0.673557 9 1 0 -1.451321 -2.545516 -0.077295 10 6 0 0.717087 -1.162744 0.630072 11 6 0 0.252922 1.673760 0.758806 12 1 0 -2.217710 2.393297 0.097896 13 1 0 -4.053766 0.848722 -0.589992 14 1 0 1.131997 1.392938 1.326457 15 8 0 1.327555 1.262599 -0.889304 16 16 0 1.818639 -0.079650 -1.174230 17 8 0 3.144143 -0.586038 -0.996361 18 1 0 0.160648 2.740373 0.592054 19 1 0 1.467694 -0.697891 1.257729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355187 0.000000 3 C 2.458516 1.461206 0.000000 4 C 2.843506 2.492891 1.456918 0.000000 5 C 2.428274 2.822150 2.502426 1.455565 0.000000 6 C 1.446931 2.437693 2.862567 2.453492 1.354796 7 H 4.056452 2.709667 2.152772 3.464345 4.644819 8 H 1.090195 2.137204 3.458448 3.932775 3.391273 9 H 2.135921 1.089085 2.183212 3.466849 3.911068 10 C 3.701197 2.464879 1.376963 2.474751 3.772540 11 C 4.209390 3.755072 2.456427 1.370774 2.453282 12 H 3.431820 3.912273 3.474271 2.179970 1.090507 13 H 2.180498 3.398019 3.948920 3.452631 2.138257 14 H 4.912114 4.209787 2.770853 2.163038 3.443426 15 O 4.752556 4.127137 2.963782 2.554109 3.538711 16 S 4.813748 3.900861 2.900168 3.205348 4.321308 17 O 6.033693 4.960458 3.946120 4.415825 5.657549 18 H 4.852591 4.623709 3.444408 2.149892 2.703132 19 H 4.610610 3.449267 2.169885 2.807624 4.241562 6 7 8 9 10 6 C 0.000000 7 H 4.877973 0.000000 8 H 2.178668 4.775029 0.000000 9 H 3.437873 2.456229 2.492360 0.000000 10 C 4.233715 1.082276 4.598074 2.667288 0.000000 11 C 3.690402 3.955887 5.298250 4.626641 2.877113 12 H 2.135920 5.587875 4.304675 5.000991 4.641301 13 H 1.087290 5.937790 2.463996 4.307717 5.319360 14 H 4.601720 3.712482 5.995210 4.914821 2.681159 15 O 4.506797 3.762426 5.757360 4.783644 2.926339 16 S 4.998164 2.850674 5.715127 4.239859 2.375293 17 O 6.344076 3.131678 6.896522 5.079619 2.977998 18 H 4.046675 5.015188 5.915499 5.566605 3.942764 19 H 4.943276 1.790958 5.561754 3.703601 1.083260 11 12 13 14 15 11 C 0.000000 12 H 2.656795 0.000000 13 H 4.587756 2.495997 0.000000 14 H 1.083449 3.705484 5.555275 0.000000 15 O 2.010013 3.849927 5.405506 2.228189 0.000000 16 S 3.043443 4.901620 5.973972 2.982185 1.457388 17 O 4.067734 6.230835 7.350753 3.655211 2.594015 18 H 1.083505 2.453821 4.768318 1.816163 2.395811 19 H 2.710964 4.948015 6.024334 2.118721 2.910826 16 17 18 19 16 S 0.000000 17 O 1.430045 0.000000 18 H 3.717691 4.742290 0.000000 19 H 2.533734 2.811390 3.738068 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 -2.744933 -1.090609 -0.465508 2 6 0 -1.600276 -1.548978 0.096800 3 6 0 -0.596403 -0.636644 0.639951 4 6 0 -0.861823 0.791848 0.532378 5 6 0 -2.088172 1.221961 -0.123168 6 6 0 -2.997706 0.329235 -0.582797 7 1 0 0.851373 -2.171081 1.068758 8 1 0 -3.501987 -1.773056 -0.852370 9 1 0 -1.391846 -2.615266 0.172251 10 6 0 0.615440 -1.114970 1.085672 11 6 0 0.096357 1.707599 0.882108 12 1 0 -2.246560 2.296210 -0.223709 13 1 0 -3.926633 0.645951 -1.050754 14 1 0 0.877106 1.502417 1.604737 15 8 0 1.426747 1.185256 -0.531177 16 16 0 1.976156 -0.162175 -0.612165 17 8 0 3.263146 -0.613202 -0.181749 18 1 0 0.016812 2.752578 0.607020 19 1 0 1.249179 -0.576045 1.779492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0260602 0.6927866 0.5949509 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7152516993 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\bt1215\Year 3 TS Lab\Diels-Alder Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000397 0.000298 -0.000751 Ang= 0.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000534 -0.000367 0.000816 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.357000550571E-02 A.U. after 12 cycles NFock= 11 Conv=0.93D-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 -0.000042192 0.000271720 -0.000209779 2 6 0.001231152 0.000538219 0.000130570 3 6 0.001453512 -0.000809322 -0.000238229 4 6 -0.004399633 -0.005547716 -0.001085940 5 6 0.000064786 0.000051791 -0.000260624 6 6 -0.000524546 -0.000849778 -0.000041570 7 1 -0.000215092 0.000404889 0.000055722 8 1 0.000007814 -0.000008614 0.000080251 9 1 -0.000270065 -0.000004335 0.000514504 10 6 -0.000963915 0.002995318 -0.004120794 11 6 0.004996723 0.003499681 -0.000159845 12 1 -0.000280704 0.000027309 0.000363859 13 1 -0.000099631 -0.000027192 -0.000117786 14 1 0.001476281 0.000399326 -0.000476494 15 8 -0.001632915 0.002125721 0.002831842 16 16 0.000986866 -0.004010615 0.001886079 17 8 -0.001696976 -0.000017235 0.000122264 18 1 0.000247626 0.000845502 0.000301459 19 1 -0.000339091 0.000115331 0.000424511 ------------------------------------------------------------------- Cartesian Forces: Max 0.005547716 RMS 0.001698953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007813816 RMS 0.001192250 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 9 ITU= 0 -1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00647 0.01243 0.01399 0.01610 0.01832 Eigenvalues --- 0.02036 0.02097 0.02115 0.02119 0.02124 Eigenvalues --- 0.02132 0.02660 0.04043 0.05039 0.07192 Eigenvalues --- 0.10776 0.12093 0.15081 0.15640 0.15982 Eigenvalues --- 0.15999 0.16001 0.16111 0.17010 0.21993 Eigenvalues --- 0.22236 0.23173 0.24410 0.24590 0.26482 Eigenvalues --- 0.29575 0.31004 0.32578 0.32684 0.32986 Eigenvalues --- 0.34091 0.34871 0.34896 0.34998 0.34999 Eigenvalues --- 0.39962 0.41242 0.43451 0.43968 0.45708 Eigenvalues --- 0.45983 0.51740 0.53102 0.867861000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-3.51365782D-04 EMin= 6.46919195D-03 Quartic linear search produced a step of 0.00003. Iteration 1 RMS(Cart)= 0.01371387 RMS(Int)= 0.00010051 Iteration 2 RMS(Cart)= 0.00010607 RMS(Int)= 0.00002038 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002038 Iteration 1 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56093 -0.00011 0.00000 -0.00029 -0.00029 2.56064 R2 2.73430 -0.00045 0.00000 0.00004 0.00004 2.73435 R3 2.06017 -0.00002 0.00000 -0.00051 -0.00051 2.05967 R4 2.76128 -0.00116 0.00000 -0.00270 -0.00271 2.75857 R5 2.05807 -0.00007 0.00000 -0.00038 -0.00038 2.05769 R6 2.75318 -0.00142 0.00000 -0.00083 -0.00084 2.75234 R7 2.60208 -0.00379 0.00000 -0.00945 -0.00945 2.59263 R8 2.75062 0.00075 0.00000 0.00194 0.00194 2.75256 R9 2.59039 0.00781 0.00000 0.01659 0.01658 2.60696 R10 2.56019 0.00086 0.00000 0.00106 0.00106 2.56126 R11 2.06076 0.00007 0.00000 0.00049 0.00049 2.06125 R12 2.05468 0.00011 0.00000 0.00008 0.00008 2.05476 R13 2.04520 -0.00044 0.00000 -0.00264 -0.00264 2.04257 R14 4.48865 -0.00380 0.00000 0.00000 0.00000 4.48865 R15 2.04706 0.00006 0.00000 0.00068 0.00068 2.04775 R16 2.04742 0.00084 0.00000 0.00083 0.00083 2.04825 R17 3.79838 -0.00188 0.00000 0.00000 0.00000 3.79837 R18 2.04753 0.00076 0.00000 0.00211 0.00211 2.04964 R19 2.75406 0.00264 0.00000 0.00288 0.00288 2.75695 R20 2.70239 -0.00155 0.00000 -0.00353 -0.00353 2.69887 A1 2.10958 -0.00017 0.00000 -0.00044 -0.00046 2.10912 A2 2.12005 0.00006 0.00000 0.00197 0.00197 2.12202 A3 2.05352 0.00011 0.00000 -0.00146 -0.00147 2.05205 A4 2.12156 0.00005 0.00000 -0.00062 -0.00064 2.12092 A5 2.11946 -0.00012 0.00000 0.00149 0.00150 2.12096 A6 2.04212 0.00007 0.00000 -0.00093 -0.00093 2.04119 A7 2.04832 0.00098 0.00000 0.00374 0.00372 2.05204 A8 2.10373 0.00004 0.00000 0.00012 0.00013 2.10386 A9 2.12331 -0.00101 0.00000 -0.00279 -0.00281 2.12050 A10 2.06744 -0.00064 0.00000 -0.00314 -0.00314 2.06429 A11 2.10463 -0.00077 0.00000 0.00049 0.00046 2.10509 A12 2.10183 0.00141 0.00000 0.00270 0.00272 2.10456 A13 2.12199 -0.00007 0.00000 0.00049 0.00047 2.12246 A14 2.04315 0.00018 0.00000 -0.00052 -0.00052 2.04263 A15 2.11803 -0.00011 0.00000 0.00001 0.00001 2.11804 A16 2.09650 -0.00014 0.00000 0.00044 0.00043 2.09693 A17 2.06006 -0.00001 0.00000 -0.00224 -0.00224 2.05782 A18 2.12661 0.00015 0.00000 0.00182 0.00182 2.12843 A19 2.12442 0.00002 0.00000 0.00273 0.00271 2.12713 A20 2.15242 -0.00050 0.00000 -0.00562 -0.00564 2.14678 A21 1.94760 0.00031 0.00000 -0.00108 -0.00110 1.94650 A22 2.15001 0.00035 0.00000 0.00397 0.00397 2.15398 A23 1.68068 0.00019 0.00000 0.00795 0.00788 1.68856 A24 2.12729 0.00041 0.00000 0.00151 0.00145 2.12874 A25 1.51355 -0.00119 0.00000 -0.01753 -0.01752 1.49603 A26 1.98765 -0.00067 0.00000 -0.00640 -0.00636 1.98129 A27 1.69180 0.00050 0.00000 0.01326 0.01326 1.70506 A28 2.12805 0.00006 0.00000 0.01041 0.01036 2.13840 A29 2.23210 0.00128 0.00000 0.00727 0.00727 2.23936 D1 0.03108 -0.00006 0.00000 -0.01159 -0.01158 0.01950 D2 -3.12054 -0.00032 0.00000 -0.01859 -0.01859 -3.13914 D3 -3.11998 0.00009 0.00000 -0.00265 -0.00264 -3.12262 D4 0.01158 -0.00016 0.00000 -0.00966 -0.00965 0.00193 D5 -0.00479 0.00002 0.00000 0.00031 0.00032 -0.00448 D6 3.13100 0.00007 0.00000 0.00460 0.00460 3.13559 D7 -3.13727 -0.00013 0.00000 -0.00831 -0.00829 3.13762 D8 -0.00148 -0.00008 0.00000 -0.00402 -0.00401 -0.00549 D9 -0.01894 0.00006 0.00000 0.01365 0.01367 -0.00527 D10 -3.02870 -0.00001 0.00000 0.00490 0.00490 -3.02380 D11 3.13225 0.00031 0.00000 0.02035 0.02036 -3.13057 D12 0.12250 0.00024 0.00000 0.01160 0.01159 0.13409 D13 -0.01757 -0.00003 0.00000 -0.00497 -0.00498 -0.02255 D14 -3.01378 -0.00018 0.00000 -0.00552 -0.00553 -3.01931 D15 2.99061 0.00013 0.00000 0.00413 0.00412 2.99473 D16 -0.00560 -0.00002 0.00000 0.00358 0.00357 -0.00203 D17 -0.02415 0.00004 0.00000 0.01949 0.01949 -0.00467 D18 -2.77359 0.00050 0.00000 0.03242 0.03241 -2.74118 D19 -3.02816 -0.00019 0.00000 0.00985 0.00986 -3.01830 D20 0.50559 0.00027 0.00000 0.02278 0.02278 0.52838 D21 0.04392 -0.00002 0.00000 -0.00581 -0.00581 0.03811 D22 -3.10355 -0.00019 0.00000 -0.01144 -0.01143 -3.11499 D23 3.04037 -0.00005 0.00000 -0.00544 -0.00545 3.03492 D24 -0.10710 -0.00023 0.00000 -0.01107 -0.01108 -0.11818 D25 -0.46259 0.00041 0.00000 -0.00006 -0.00006 -0.46265 D26 1.11159 -0.00084 0.00000 -0.01545 -0.01550 1.09609 D27 2.89565 -0.00001 0.00000 0.00613 0.00613 2.90178 D28 2.82726 0.00043 0.00000 -0.00014 -0.00013 2.82713 D29 -1.88175 -0.00083 0.00000 -0.01553 -0.01557 -1.89732 D30 -0.09769 0.00001 0.00000 0.00606 0.00605 -0.09163 D31 -0.03323 0.00002 0.00000 0.00838 0.00838 -0.02486 D32 3.11439 -0.00003 0.00000 0.00394 0.00394 3.11832 D33 3.11449 0.00020 0.00000 0.01425 0.01425 3.12874 D34 -0.02107 0.00016 0.00000 0.00981 0.00981 -0.01127 D35 -1.04101 0.00062 0.00000 0.01232 0.01238 -1.02862 D36 1.10650 0.00085 0.00000 0.01468 0.01471 1.12121 D37 3.09052 0.00005 0.00000 0.00623 0.00613 3.09665 D38 -1.78322 0.00110 0.00000 0.00459 0.00459 -1.77863 Item Value Threshold Converged? Maximum Force 0.007860 0.000450 NO RMS Force 0.001114 0.000300 NO Maximum Displacement 0.046186 0.001800 NO RMS Displacement 0.013698 0.001200 NO Predicted change in Energy=-1.770587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.847336 -0.953453 -0.356722 2 6 0 -1.641699 -1.475222 -0.024588 3 6 0 -0.538846 -0.627267 0.417713 4 6 0 -0.776773 0.808104 0.484211 5 6 0 -2.083059 1.310419 0.080536 6 6 0 -3.076988 0.474286 -0.306743 7 1 0 0.918469 -2.205649 0.459264 8 1 0 -3.676762 -1.587193 -0.670361 9 1 0 -1.456074 -2.547569 -0.060419 10 6 0 0.711149 -1.156590 0.616730 11 6 0 0.257798 1.679948 0.753842 12 1 0 -2.230844 2.390612 0.113986 13 1 0 -4.060752 0.841640 -0.588791 14 1 0 1.141524 1.401769 1.316388 15 8 0 1.350758 1.262116 -0.880480 16 16 0 1.840869 -0.080261 -1.174154 17 8 0 3.156421 -0.603276 -0.985812 18 1 0 0.163759 2.748927 0.596225 19 1 0 1.450374 -0.697795 1.262707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355034 0.000000 3 C 2.456679 1.459774 0.000000 4 C 2.845608 2.494103 1.456476 0.000000 5 C 2.429080 2.822347 2.500581 1.456591 0.000000 6 C 1.446954 2.437262 2.860143 2.455205 1.355359 7 H 4.051558 2.705938 2.148671 3.457915 4.638463 8 H 1.089928 2.137999 3.457149 3.934517 3.391148 9 H 2.136495 1.088884 2.181164 3.466787 3.911144 10 C 3.694820 2.459412 1.371962 2.468096 3.765798 11 C 4.220190 3.764191 2.463912 1.379546 2.463636 12 H 3.432841 3.912922 3.473139 2.180762 1.090769 13 H 2.179127 3.396762 3.946462 3.454994 2.139865 14 H 4.925178 4.221567 2.783568 2.173665 3.454506 15 O 4.775674 4.144921 2.970804 2.568053 3.566088 16 S 4.838380 3.923735 2.914841 3.223572 4.348039 17 O 6.046774 4.970532 3.952905 4.429782 5.679038 18 H 4.866459 4.635571 3.453145 2.159616 2.717247 19 H 4.599807 3.438377 2.162403 2.798924 4.232682 6 7 8 9 10 6 C 0.000000 7 H 4.871601 0.000000 8 H 2.177531 4.772284 0.000000 9 H 3.437971 2.454677 2.495156 0.000000 10 C 4.226410 1.080880 4.593015 2.662745 0.000000 11 C 3.701250 3.952357 5.308796 4.633818 2.875809 12 H 2.136651 5.582384 4.304510 5.001631 4.635808 13 H 1.087333 5.931024 2.460352 4.307002 5.311991 14 H 4.614177 3.714550 6.008074 4.923453 2.686996 15 O 4.533739 3.742617 5.782618 4.802552 2.915626 16 S 5.024464 2.834811 5.741855 4.265893 2.375293 17 O 6.362205 3.108741 6.910860 5.090357 2.975508 18 H 4.061008 5.013599 5.929231 5.577447 3.943745 19 H 4.932946 1.789432 5.551154 3.690497 1.083620 11 12 13 14 15 11 C 0.000000 12 H 2.666045 0.000000 13 H 4.599489 2.498354 0.000000 14 H 1.083889 3.714357 5.568405 0.000000 15 O 2.010013 3.884629 5.435653 2.211224 0.000000 16 S 3.053133 4.933899 6.001807 2.981325 1.458914 17 O 4.079402 6.260634 7.371092 3.657887 2.598307 18 H 1.084622 2.468819 4.784193 1.813697 2.408367 19 H 2.708292 4.940566 6.014185 2.122838 2.905930 16 17 18 19 16 S 0.000000 17 O 1.428179 0.000000 18 H 3.735137 4.764046 0.000000 19 H 2.544038 2.824069 3.738914 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 -2.753164 -1.094945 -0.461147 2 6 0 -1.608476 -1.548827 0.104360 3 6 0 -0.602419 -0.632231 0.632226 4 6 0 -0.868437 0.795663 0.524189 5 6 0 -2.100804 1.220714 -0.125626 6 6 0 -3.008273 0.324086 -0.583398 7 1 0 0.852129 -2.157045 1.051773 8 1 0 -3.512877 -1.778592 -0.839838 9 1 0 -1.404172 -2.614095 0.199925 10 6 0 0.607368 -1.104489 1.074570 11 6 0 0.097379 1.718286 0.869320 12 1 0 -2.267488 2.294679 -0.218326 13 1 0 -3.939710 0.635308 -1.050152 14 1 0 0.884108 1.518512 1.587624 15 8 0 1.442584 1.185095 -0.525773 16 16 0 1.992394 -0.163612 -0.610206 17 8 0 3.268504 -0.628652 -0.168644 18 1 0 0.014344 2.765218 0.598315 19 1 0 1.227609 -0.567281 1.782342 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0307849 0.6882265 0.5904195 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4265757944 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\bt1215\Year 3 TS Lab\Diels-Alder Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002082 0.000674 0.000355 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.369198373369E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-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 -0.000401464 0.000588955 0.000104377 2 6 0.000358301 0.000275559 -0.000450972 3 6 -0.002323197 0.002638274 -0.000383039 4 6 0.001009832 0.000485143 -0.000136889 5 6 0.001294435 0.000057569 0.000395961 6 6 -0.000010634 -0.000721254 -0.000016399 7 1 -0.000123432 -0.000617893 0.000234463 8 1 0.000035988 -0.000211587 -0.000000141 9 1 -0.000261849 -0.000126077 0.000018658 10 6 0.004885557 0.000820175 -0.002730187 11 6 -0.001196248 -0.001792470 -0.002002390 12 1 -0.000141497 -0.000173459 0.000044317 13 1 0.000035045 0.000201144 -0.000040835 14 1 0.000517466 -0.000142447 -0.000355302 15 8 -0.001588298 0.001478914 0.002491254 16 16 -0.001918953 -0.002549246 0.003119197 17 8 -0.000364613 -0.000216325 0.000232576 18 1 -0.000156447 -0.000333255 -0.000277305 19 1 0.000350008 0.000338282 -0.000247342 ------------------------------------------------------------------- Cartesian Forces: Max 0.004885557 RMS 0.001259167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004753478 RMS 0.000820256 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 7 9 10 DE= -1.22D-04 DEPred=-1.77D-04 R= 6.89D-01 TightC=F SS= 1.41D+00 RLast= 8.09D-02 DXNew= 1.4619D+00 2.4255D-01 Trust test= 6.89D-01 RLast= 8.09D-02 DXMaxT set to 8.69D-01 ITU= 1 0 -1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00622 0.01351 0.01404 0.01649 0.01709 Eigenvalues --- 0.02051 0.02098 0.02114 0.02117 0.02130 Eigenvalues --- 0.02132 0.02720 0.04052 0.04922 0.07054 Eigenvalues --- 0.10895 0.12094 0.15265 0.15538 0.15992 Eigenvalues --- 0.16000 0.16007 0.16092 0.17014 0.21995 Eigenvalues --- 0.22303 0.23154 0.24450 0.24628 0.26668 Eigenvalues --- 0.29764 0.30923 0.32624 0.32756 0.32996 Eigenvalues --- 0.34871 0.34896 0.34995 0.34999 0.36323 Eigenvalues --- 0.40060 0.41267 0.43465 0.43927 0.45824 Eigenvalues --- 0.45974 0.51746 0.63641 0.861101000.00000 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 --- 1000.000001000.00000 RFO step: Lambda=-6.30828219D-05 EMin= 6.22269481D-03 Quartic linear search produced a step of -0.23352. Iteration 1 RMS(Cart)= 0.00738538 RMS(Int)= 0.00004573 Iteration 2 RMS(Cart)= 0.00005083 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000483 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56064 0.00011 0.00007 0.00016 0.00023 2.56087 R2 2.73435 -0.00058 -0.00001 -0.00064 -0.00065 2.73370 R3 2.05967 0.00010 0.00012 0.00001 0.00013 2.05979 R4 2.75857 0.00023 0.00063 -0.00071 -0.00008 2.75849 R5 2.05769 0.00008 0.00009 0.00005 0.00014 2.05783 R6 2.75234 -0.00091 0.00020 -0.00319 -0.00299 2.74935 R7 2.59263 0.00334 0.00221 0.00151 0.00372 2.59635 R8 2.75256 -0.00107 -0.00045 -0.00128 -0.00173 2.75083 R9 2.60696 -0.00279 -0.00387 -0.00149 -0.00536 2.60160 R10 2.56126 0.00006 -0.00025 0.00058 0.00033 2.56158 R11 2.06125 -0.00015 -0.00012 -0.00012 -0.00023 2.06102 R12 2.05476 0.00005 -0.00002 0.00014 0.00012 2.05488 R13 2.04257 0.00054 0.00062 -0.00009 0.00053 2.04310 R14 4.48865 -0.00475 0.00000 0.00000 0.00000 4.48865 R15 2.04775 0.00023 -0.00016 0.00076 0.00060 2.04834 R16 2.04825 0.00027 -0.00019 0.00086 0.00067 2.04892 R17 3.79837 -0.00289 0.00000 0.00000 0.00000 3.79837 R18 2.04964 -0.00027 -0.00049 -0.00004 -0.00053 2.04910 R19 2.75695 0.00060 -0.00067 0.00314 0.00246 2.75941 R20 2.69887 -0.00023 0.00082 -0.00158 -0.00076 2.69811 A1 2.10912 -0.00020 0.00011 -0.00071 -0.00059 2.10852 A2 2.12202 -0.00010 -0.00046 0.00012 -0.00034 2.12168 A3 2.05205 0.00030 0.00034 0.00059 0.00093 2.05298 A4 2.12092 0.00016 0.00015 0.00007 0.00023 2.12115 A5 2.12096 -0.00035 -0.00035 -0.00085 -0.00120 2.11975 A6 2.04119 0.00018 0.00022 0.00069 0.00090 2.04209 A7 2.05204 -0.00043 -0.00087 0.00065 -0.00022 2.05182 A8 2.10386 -0.00025 -0.00003 0.00074 0.00070 2.10456 A9 2.12050 0.00069 0.00066 -0.00048 0.00017 2.12068 A10 2.06429 0.00047 0.00073 0.00014 0.00088 2.06517 A11 2.10509 0.00003 -0.00011 -0.00010 -0.00021 2.10488 A12 2.10456 -0.00049 -0.00064 0.00042 -0.00022 2.10434 A13 2.12246 0.00011 -0.00011 0.00014 0.00003 2.12249 A14 2.04263 0.00009 0.00012 0.00041 0.00053 2.04316 A15 2.11804 -0.00020 0.00000 -0.00058 -0.00059 2.11745 A16 2.09693 -0.00012 -0.00010 -0.00015 -0.00025 2.09668 A17 2.05782 0.00026 0.00052 0.00019 0.00071 2.05853 A18 2.12843 -0.00014 -0.00042 -0.00003 -0.00046 2.12797 A19 2.12713 -0.00022 -0.00063 0.00055 -0.00007 2.12706 A20 2.14678 0.00015 0.00132 -0.00172 -0.00040 2.14638 A21 1.94650 0.00009 0.00026 -0.00008 0.00019 1.94668 A22 2.15398 -0.00008 -0.00093 0.00233 0.00140 2.15538 A23 1.68856 -0.00003 -0.00184 0.00136 -0.00048 1.68808 A24 2.12874 0.00003 -0.00034 -0.00059 -0.00092 2.12782 A25 1.49603 -0.00019 0.00409 -0.00980 -0.00571 1.49032 A26 1.98129 0.00014 0.00149 -0.00077 0.00070 1.98199 A27 1.70506 -0.00018 -0.00310 0.00364 0.00056 1.70562 A28 2.13840 -0.00079 -0.00242 0.00328 0.00085 2.13925 A29 2.23936 0.00058 -0.00170 0.00439 0.00269 2.24205 D1 0.01950 0.00001 0.00270 -0.00390 -0.00120 0.01830 D2 -3.13914 -0.00012 0.00434 -0.01062 -0.00627 3.13778 D3 -3.12262 0.00004 0.00062 -0.00001 0.00060 -3.12202 D4 0.00193 -0.00009 0.00225 -0.00672 -0.00447 -0.00254 D5 -0.00448 -0.00001 -0.00007 -0.00069 -0.00076 -0.00524 D6 3.13559 0.00000 -0.00107 0.00133 0.00026 3.13585 D7 3.13762 -0.00004 0.00194 -0.00443 -0.00249 3.13513 D8 -0.00549 -0.00003 0.00094 -0.00241 -0.00147 -0.00696 D9 -0.00527 -0.00003 -0.00319 0.00456 0.00136 -0.00391 D10 -3.02380 -0.00024 -0.00114 -0.00361 -0.00475 -3.02855 D11 -3.13057 0.00009 -0.00475 0.01099 0.00624 -3.12433 D12 0.13409 -0.00011 -0.00271 0.00283 0.00012 0.13422 D13 -0.02255 0.00005 0.00116 -0.00088 0.00028 -0.02226 D14 -3.01931 -0.00001 0.00129 -0.00454 -0.00325 -3.02256 D15 2.99473 0.00019 -0.00096 0.00746 0.00650 3.00123 D16 -0.00203 0.00012 -0.00083 0.00380 0.00296 0.00093 D17 -0.00467 -0.00027 -0.00455 -0.01161 -0.01616 -0.02083 D18 -2.74118 -0.00034 -0.00757 -0.00775 -0.01531 -2.75650 D19 -3.01830 -0.00040 -0.00230 -0.02019 -0.02249 -3.04079 D20 0.52838 -0.00047 -0.00532 -0.01632 -0.02165 0.50673 D21 0.03811 -0.00006 0.00136 -0.00357 -0.00222 0.03590 D22 -3.11499 -0.00008 0.00267 -0.00722 -0.00455 -3.11953 D23 3.03492 0.00006 0.00127 0.00005 0.00132 3.03624 D24 -0.11818 0.00003 0.00259 -0.00360 -0.00101 -0.11919 D25 -0.46265 0.00049 0.00001 0.00710 0.00711 -0.45554 D26 1.09609 0.00023 0.00362 -0.00354 0.00007 1.09617 D27 2.90178 0.00000 -0.00143 0.00161 0.00017 2.90195 D28 2.82713 0.00034 0.00003 0.00337 0.00340 2.83053 D29 -1.89732 0.00008 0.00364 -0.00727 -0.00364 -1.90095 D30 -0.09163 -0.00015 -0.00141 -0.00212 -0.00354 -0.09517 D31 -0.02486 0.00005 -0.00196 0.00446 0.00250 -0.02236 D32 3.11832 0.00003 -0.00092 0.00235 0.00143 3.11976 D33 3.12874 0.00007 -0.00333 0.00825 0.00492 3.13366 D34 -0.01127 0.00006 -0.00229 0.00615 0.00386 -0.00741 D35 -1.02862 0.00049 -0.00289 0.01243 0.00952 -1.01910 D36 1.12121 0.00039 -0.00344 0.01386 0.01042 1.13163 D37 3.09665 0.00051 -0.00143 0.01187 0.01046 3.10712 D38 -1.77863 0.00078 -0.00107 -0.00456 -0.00564 -1.78427 Item Value Threshold Converged? Maximum Force 0.003327 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.039643 0.001800 NO RMS Displacement 0.007392 0.001200 NO Predicted change in Energy=-4.405762D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845019 -0.952726 -0.361117 2 6 0 -1.638998 -1.473748 -0.028717 3 6 0 -0.536809 -0.625418 0.414378 4 6 0 -0.776139 0.808014 0.482985 5 6 0 -2.082101 1.310220 0.081435 6 6 0 -3.075371 0.474473 -0.308959 7 1 0 0.918341 -2.207648 0.480243 8 1 0 -3.673842 -1.587355 -0.674782 9 1 0 -1.455151 -2.546594 -0.060852 10 6 0 0.714209 -1.155104 0.619482 11 6 0 0.254838 1.678360 0.756685 12 1 0 -2.232192 2.389772 0.120807 13 1 0 -4.058998 0.842530 -0.590816 14 1 0 1.140980 1.399335 1.315681 15 8 0 1.351934 1.264198 -0.875800 16 16 0 1.834714 -0.080333 -1.178114 17 8 0 3.145978 -0.614973 -0.995634 18 1 0 0.159394 2.747189 0.600837 19 1 0 1.456217 -0.686645 1.255791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355153 0.000000 3 C 2.456899 1.459732 0.000000 4 C 2.844815 2.492549 1.454892 0.000000 5 C 2.428749 2.821162 2.499094 1.455675 0.000000 6 C 1.446609 2.436651 2.859593 2.454565 1.355531 7 H 4.055317 2.708806 2.150640 3.459116 4.640808 8 H 1.089995 2.137966 3.457248 3.933815 3.391378 9 H 2.135956 1.088959 2.181769 3.465575 3.910030 10 C 3.697382 2.461560 1.373929 2.468522 3.766519 11 C 4.216777 3.760221 2.459934 1.376710 2.460239 12 H 3.432215 3.911653 3.471581 2.180188 1.090646 13 H 2.179323 3.396690 3.946023 3.454186 2.139807 14 H 4.922604 4.217854 2.779739 2.172186 3.452471 15 O 4.774312 4.142411 2.966910 2.565754 3.565251 16 S 4.829954 3.915277 2.908139 3.219466 4.342988 17 O 6.033964 4.956654 3.943497 4.426534 5.674439 18 H 4.862224 4.631076 3.448759 2.156273 2.712740 19 H 4.602805 3.442360 2.164227 2.795469 4.229217 6 7 8 9 10 6 C 0.000000 7 H 4.875074 0.000000 8 H 2.177873 4.775666 0.000000 9 H 3.437080 2.457872 2.493920 0.000000 10 C 4.228290 1.081159 4.595318 2.665562 0.000000 11 C 3.698004 3.951926 5.305518 4.630623 2.873738 12 H 2.136356 5.584919 4.304516 5.000450 4.636389 13 H 1.087397 5.935036 2.461654 4.306628 5.314025 14 H 4.612205 3.709158 6.005396 4.919868 2.681789 15 O 4.532769 3.752408 5.781884 4.802708 2.914718 16 S 5.017188 2.848746 5.733119 4.260743 2.375293 17 O 6.353235 3.110818 6.896261 5.076944 2.968812 18 H 4.056682 5.014075 5.925300 5.573933 3.941581 19 H 4.932740 1.790038 5.554808 3.697164 1.083937 11 12 13 14 15 11 C 0.000000 12 H 2.663788 0.000000 13 H 4.596037 2.497516 0.000000 14 H 1.084241 3.713082 5.566375 0.000000 15 O 2.010013 3.886657 5.434813 2.205754 0.000000 16 S 3.054907 4.932377 5.994367 2.981560 1.460217 17 O 4.085179 6.260962 7.362056 3.663282 2.600815 18 H 1.084340 2.465332 4.779393 1.814173 2.408706 19 H 2.699198 4.935270 6.013811 2.110516 2.891426 16 17 18 19 16 S 0.000000 17 O 1.427778 0.000000 18 H 3.737143 4.772057 0.000000 19 H 2.536684 2.815909 3.728529 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 -2.747307 -1.099607 -0.461390 2 6 0 -1.601815 -1.549182 0.106212 3 6 0 -0.598246 -0.628973 0.632408 4 6 0 -0.868196 0.796389 0.522031 5 6 0 -2.100978 1.217622 -0.127432 6 6 0 -3.005667 0.318287 -0.585907 7 1 0 0.852599 -2.151804 1.081060 8 1 0 -3.505146 -1.786468 -0.838206 9 1 0 -1.398184 -2.614035 0.208448 10 6 0 0.612146 -1.097724 1.082858 11 6 0 0.091817 1.720367 0.868397 12 1 0 -2.272555 2.290882 -0.217892 13 1 0 -3.937305 0.627341 -1.053848 14 1 0 0.881518 1.522901 1.584608 15 8 0 1.442211 1.189121 -0.522419 16 16 0 1.988398 -0.162132 -0.612020 17 8 0 3.261949 -0.636057 -0.173824 18 1 0 0.005555 2.766321 0.595761 19 1 0 1.235357 -0.548614 1.779282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0271753 0.6899018 0.5917716 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5278004132 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\bt1215\Year 3 TS Lab\Diels-Alder Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001009 -0.000116 -0.000506 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.373366849050E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-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 -0.000241802 0.000368387 0.000106203 2 6 0.000271268 -0.000020221 -0.000072153 3 6 -0.000447111 0.000158401 0.000374234 4 6 -0.000554889 -0.000419572 -0.000407348 5 6 0.000181269 0.000152924 0.000125709 6 6 -0.000045226 -0.000364968 -0.000049065 7 1 -0.000005871 -0.000170545 -0.000290536 8 1 0.000055241 -0.000143932 -0.000032484 9 1 -0.000088479 -0.000066657 -0.000151489 10 6 0.002574581 0.001706785 -0.002939337 11 6 0.001266419 0.000067554 -0.001531941 12 1 -0.000109028 -0.000058615 -0.000084113 13 1 0.000041160 0.000148349 -0.000019096 14 1 0.000408116 0.000003375 -0.000144906 15 8 -0.000957638 0.000360505 0.001845607 16 16 -0.002398479 -0.001647194 0.003235897 17 8 -0.000011062 -0.000112377 0.000163501 18 1 -0.000014506 0.000009460 -0.000132865 19 1 0.000076036 0.000028339 0.000004182 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235897 RMS 0.000912945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004356227 RMS 0.000568200 Search for a local minimum. Step number 11 out of a maximum of 97 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 6 8 7 9 10 11 DE= -4.17D-05 DEPred=-4.41D-05 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 4.78D-02 DXNew= 1.4619D+00 1.4336D-01 Trust test= 9.46D-01 RLast= 4.78D-02 DXMaxT set to 8.69D-01 ITU= 1 1 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00553 0.01386 0.01538 0.01647 0.01756 Eigenvalues --- 0.02088 0.02096 0.02114 0.02120 0.02128 Eigenvalues --- 0.02674 0.02854 0.04120 0.04707 0.06764 Eigenvalues --- 0.10612 0.12095 0.14272 0.15589 0.15983 Eigenvalues --- 0.16000 0.16003 0.16073 0.16929 0.21996 Eigenvalues --- 0.22267 0.23158 0.24346 0.24478 0.26794 Eigenvalues --- 0.28684 0.30981 0.32621 0.32690 0.32945 Eigenvalues --- 0.34430 0.34871 0.34896 0.35000 0.35003 Eigenvalues --- 0.40282 0.41280 0.43438 0.43551 0.45791 Eigenvalues --- 0.45988 0.52949 0.64378 0.861421000.00000 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-7.73941796D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94984 0.05016 Iteration 1 RMS(Cart)= 0.00520153 RMS(Int)= 0.00001887 Iteration 2 RMS(Cart)= 0.00002674 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000506 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56087 0.00014 -0.00001 0.00021 0.00020 2.56106 R2 2.73370 -0.00019 0.00003 -0.00088 -0.00084 2.73285 R3 2.05979 0.00005 -0.00001 0.00015 0.00014 2.05993 R4 2.75849 0.00007 0.00000 0.00005 0.00005 2.75855 R5 2.05783 0.00006 -0.00001 0.00017 0.00016 2.05799 R6 2.74935 0.00031 0.00015 -0.00008 0.00007 2.74942 R7 2.59635 0.00070 -0.00019 0.00264 0.00245 2.59880 R8 2.75083 -0.00002 0.00009 -0.00047 -0.00039 2.75044 R9 2.60160 0.00070 0.00027 0.00157 0.00183 2.60344 R10 2.56158 0.00005 -0.00002 0.00017 0.00015 2.56173 R11 2.06102 -0.00005 0.00001 -0.00019 -0.00018 2.06084 R12 2.05488 0.00002 -0.00001 0.00010 0.00009 2.05497 R13 2.04310 0.00020 -0.00003 0.00070 0.00068 2.04377 R14 4.48865 -0.00436 0.00000 0.00000 0.00000 4.48865 R15 2.04834 0.00007 -0.00003 0.00053 0.00050 2.04885 R16 2.04892 0.00026 -0.00003 0.00114 0.00111 2.05002 R17 3.79837 -0.00242 0.00000 0.00000 0.00000 3.79837 R18 2.04910 0.00003 0.00003 0.00002 0.00005 2.04915 R19 2.75941 -0.00033 -0.00012 0.00014 0.00002 2.75943 R20 2.69811 0.00005 0.00004 -0.00035 -0.00031 2.69780 A1 2.10852 0.00003 0.00003 -0.00038 -0.00035 2.10818 A2 2.12168 -0.00017 0.00002 -0.00079 -0.00077 2.12091 A3 2.05298 0.00013 -0.00005 0.00116 0.00112 2.05410 A4 2.12115 0.00006 -0.00001 0.00068 0.00067 2.12182 A5 2.11975 -0.00018 0.00006 -0.00151 -0.00145 2.11830 A6 2.04209 0.00011 -0.00005 0.00080 0.00075 2.04284 A7 2.05182 -0.00017 0.00001 -0.00052 -0.00051 2.05131 A8 2.10456 -0.00023 -0.00004 -0.00177 -0.00181 2.10275 A9 2.12068 0.00038 -0.00001 0.00173 0.00172 2.12239 A10 2.06517 0.00003 -0.00004 -0.00015 -0.00019 2.06498 A11 2.10488 0.00007 0.00001 0.00212 0.00213 2.10701 A12 2.10434 -0.00011 0.00001 -0.00209 -0.00208 2.10226 A13 2.12249 0.00003 0.00000 0.00064 0.00063 2.12312 A14 2.04316 0.00013 -0.00003 0.00067 0.00065 2.04381 A15 2.11745 -0.00015 0.00003 -0.00129 -0.00126 2.11619 A16 2.09668 0.00001 0.00001 -0.00022 -0.00021 2.09647 A17 2.05853 0.00015 -0.00004 0.00106 0.00103 2.05956 A18 2.12797 -0.00016 0.00002 -0.00084 -0.00082 2.12715 A19 2.12706 -0.00014 0.00000 0.00043 0.00041 2.12747 A20 2.14638 0.00013 0.00002 0.00182 0.00182 2.14820 A21 1.94668 0.00008 -0.00001 0.00183 0.00180 1.94848 A22 2.15538 0.00002 -0.00007 0.00229 0.00222 2.15760 A23 1.68808 -0.00022 0.00002 0.00091 0.00093 1.68901 A24 2.12782 0.00007 0.00005 -0.00135 -0.00130 2.12651 A25 1.49032 -0.00015 0.00029 -0.00586 -0.00557 1.48475 A26 1.98199 -0.00004 -0.00004 0.00005 0.00001 1.98200 A27 1.70562 0.00009 -0.00003 0.00005 0.00003 1.70565 A28 2.13925 -0.00079 -0.00004 -0.00117 -0.00122 2.13803 A29 2.24205 0.00011 -0.00013 0.00176 0.00162 2.24368 D1 0.01830 0.00006 0.00006 0.00173 0.00179 0.02009 D2 3.13778 0.00008 0.00031 0.00023 0.00054 3.13832 D3 -3.12202 0.00000 -0.00003 -0.00012 -0.00015 -3.12217 D4 -0.00254 0.00001 0.00022 -0.00163 -0.00140 -0.00395 D5 -0.00524 0.00000 0.00004 -0.00013 -0.00009 -0.00533 D6 3.13585 -0.00005 -0.00001 -0.00212 -0.00214 3.13372 D7 3.13513 0.00006 0.00013 0.00165 0.00178 3.13691 D8 -0.00696 0.00001 0.00007 -0.00034 -0.00027 -0.00723 D9 -0.00391 -0.00011 -0.00007 -0.00378 -0.00384 -0.00776 D10 -3.02855 0.00002 0.00024 0.00145 0.00168 -3.02687 D11 -3.12433 -0.00012 -0.00031 -0.00231 -0.00262 -3.12695 D12 0.13422 0.00001 -0.00001 0.00292 0.00291 0.13712 D13 -0.02226 0.00009 -0.00001 0.00419 0.00418 -0.01809 D14 -3.02256 0.00016 0.00016 0.00531 0.00547 -3.01709 D15 3.00123 -0.00008 -0.00033 -0.00133 -0.00167 2.99956 D16 0.00093 -0.00001 -0.00015 -0.00022 -0.00037 0.00056 D17 -0.02083 0.00012 0.00081 0.00650 0.00731 -0.01352 D18 -2.75650 -0.00011 0.00077 -0.00648 -0.00571 -2.76221 D19 -3.04079 0.00029 0.00113 0.01210 0.01323 -3.02756 D20 0.50673 0.00007 0.00109 -0.00088 0.00020 0.50693 D21 0.03590 -0.00003 0.00011 -0.00279 -0.00268 0.03322 D22 -3.11953 0.00002 0.00023 -0.00184 -0.00161 -3.12114 D23 3.03624 -0.00008 -0.00007 -0.00355 -0.00362 3.03262 D24 -0.11919 -0.00003 0.00005 -0.00260 -0.00255 -0.12173 D25 -0.45554 0.00018 -0.00036 0.00520 0.00484 -0.45070 D26 1.09617 -0.00014 0.00000 -0.00101 -0.00102 1.09515 D27 2.90195 -0.00015 -0.00001 -0.00070 -0.00071 2.90123 D28 2.83053 0.00024 -0.00017 0.00617 0.00600 2.83653 D29 -1.90095 -0.00008 0.00018 -0.00004 0.00014 -1.90081 D30 -0.09517 -0.00010 0.00018 0.00027 0.00044 -0.09473 D31 -0.02236 -0.00002 -0.00013 0.00070 0.00057 -0.02179 D32 3.11976 0.00004 -0.00007 0.00277 0.00270 3.12246 D33 3.13366 -0.00007 -0.00025 -0.00032 -0.00056 3.13310 D34 -0.00741 -0.00001 -0.00019 0.00176 0.00156 -0.00585 D35 -1.01910 0.00025 -0.00048 0.01182 0.01134 -1.00776 D36 1.13163 0.00027 -0.00052 0.01360 0.01307 1.14470 D37 3.10712 0.00021 -0.00052 0.01299 0.01246 3.11958 D38 -1.78427 0.00039 0.00028 -0.01059 -0.01031 -1.79458 Item Value Threshold Converged? Maximum Force 0.000749 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.018941 0.001800 NO RMS Displacement 0.005209 0.001200 NO Predicted change in Energy=-1.215704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.843181 -0.952667 -0.362504 2 6 0 -1.637375 -1.473092 -0.027973 3 6 0 -0.536730 -0.625257 0.419972 4 6 0 -0.776098 0.808309 0.486376 5 6 0 -2.081644 1.309636 0.083120 6 6 0 -3.074060 0.473977 -0.309900 7 1 0 0.920413 -2.208396 0.475143 8 1 0 -3.669982 -1.588261 -0.679789 9 1 0 -1.454055 -2.546079 -0.061283 10 6 0 0.714820 -1.157187 0.624721 11 6 0 0.253843 1.682017 0.758141 12 1 0 -2.233092 2.388918 0.122023 13 1 0 -4.056345 0.843108 -0.595195 14 1 0 1.144072 1.406934 1.313721 15 8 0 1.353518 1.266649 -0.872300 16 16 0 1.827357 -0.080592 -1.176729 17 8 0 3.135955 -0.624048 -1.002640 18 1 0 0.154966 2.750085 0.599078 19 1 0 1.459604 -0.690508 1.259547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355257 0.000000 3 C 2.457475 1.459760 0.000000 4 C 2.845078 2.492217 1.454929 0.000000 5 C 2.428278 2.820158 2.498807 1.455471 0.000000 6 C 1.446163 2.436109 2.859908 2.454886 1.355610 7 H 4.055015 2.708519 2.152356 3.461038 4.641398 8 H 1.090069 2.137667 3.457473 3.934216 3.391557 9 H 2.135268 1.089044 2.182349 3.465758 3.909125 10 C 3.698083 2.461428 1.375227 2.470860 3.768124 11 C 4.217697 3.761568 2.462291 1.377679 2.459435 12 H 3.431204 3.910562 3.471551 2.180346 1.090550 13 H 2.179615 3.396755 3.946435 3.454132 2.139440 14 H 4.927031 4.222694 2.784543 2.174834 3.453852 15 O 4.774677 4.143007 2.970237 2.567360 3.565812 16 S 4.820519 3.906797 2.904311 3.214660 4.335925 17 O 6.022278 4.945253 3.938583 4.424135 5.669334 18 H 4.860442 4.630433 3.450139 2.156403 2.709895 19 H 4.605837 3.444042 2.166678 2.800466 4.233792 6 7 8 9 10 6 C 0.000000 7 H 4.875165 0.000000 8 H 2.178249 4.773905 0.000000 9 H 3.436127 2.457617 2.492047 0.000000 10 C 4.229637 1.081518 4.595004 2.665266 0.000000 11 C 3.697974 3.957236 5.306484 4.633052 2.879476 12 H 2.135599 5.586106 4.304127 4.999469 4.638723 13 H 1.087444 5.935101 2.463329 4.306224 5.315392 14 H 4.615105 3.718043 6.010025 4.926176 2.689553 15 O 4.532998 3.752215 5.781274 4.803864 2.919586 16 S 5.008276 2.842319 5.721954 4.253294 2.375293 17 O 6.344275 3.098810 6.881476 5.064439 2.965541 18 H 4.053827 5.018745 5.923426 5.574440 3.947261 19 H 4.936932 1.791647 5.556945 3.698262 1.084203 11 12 13 14 15 11 C 0.000000 12 H 2.662555 0.000000 13 H 4.594890 2.495632 0.000000 14 H 1.084826 3.713445 5.568321 0.000000 15 O 2.010013 3.887408 5.433488 2.200507 0.000000 16 S 3.053926 4.926711 5.984092 2.980260 1.460226 17 O 4.089603 6.258553 7.351716 3.668516 2.601692 18 H 1.084365 2.461878 4.774724 1.814691 2.408747 19 H 2.708163 4.940934 6.018118 2.121735 2.895944 16 17 18 19 16 S 0.000000 17 O 1.427613 0.000000 18 H 3.736726 4.778763 0.000000 19 H 2.538244 2.816391 3.738447 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 -2.742405 -1.102227 -0.462461 2 6 0 -1.597207 -1.549292 0.107956 3 6 0 -0.596898 -0.627625 0.637875 4 6 0 -0.867807 0.797280 0.523553 5 6 0 -2.100114 1.215594 -0.128236 6 6 0 -3.002608 0.314756 -0.588318 7 1 0 0.858918 -2.150454 1.078592 8 1 0 -3.496932 -1.791464 -0.841789 9 1 0 -1.392959 -2.614105 0.210285 10 6 0 0.614429 -1.096985 1.089136 11 6 0 0.090509 1.725672 0.866658 12 1 0 -2.273906 2.288231 -0.220663 13 1 0 -3.932555 0.623189 -1.060127 14 1 0 0.884728 1.533507 1.580196 15 8 0 1.443967 1.193081 -0.520660 16 16 0 1.982968 -0.160965 -0.611741 17 8 0 3.255702 -0.642861 -0.180461 18 1 0 0.000500 2.770049 0.589132 19 1 0 1.239974 -0.548303 1.784217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0206919 0.6916025 0.5928691 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5415766772 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\bt1215\Year 3 TS Lab\Diels-Alder Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000507 -0.000138 -0.000186 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.373984339899E-02 A.U. after 14 cycles NFock= 13 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 -0.000109750 0.000144765 -0.000013792 2 6 0.000149108 -0.000116881 0.000191843 3 6 0.000899779 -0.000323946 0.000251632 4 6 0.000374915 0.000070992 0.000137382 5 6 -0.000015398 0.000152126 0.000088439 6 6 -0.000070138 -0.000127602 -0.000120145 7 1 -0.000242068 -0.000021808 0.000171314 8 1 0.000022384 -0.000063222 0.000007920 9 1 0.000021952 -0.000028306 -0.000120516 10 6 0.001607638 0.002676063 -0.003706671 11 6 0.001010645 -0.000877517 -0.001770426 12 1 -0.000044741 0.000030236 -0.000038795 13 1 0.000002823 0.000063987 0.000050091 14 1 -0.000109032 0.000003047 -0.000073298 15 8 -0.001078578 0.000148136 0.001748136 16 16 -0.002226509 -0.001532302 0.003086733 17 8 0.000103364 -0.000088781 0.000166295 18 1 0.000005609 -0.000009757 -0.000050401 19 1 -0.000302005 -0.000099231 -0.000005741 ------------------------------------------------------------------- Cartesian Forces: Max 0.003706671 RMS 0.000946718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004223742 RMS 0.000541221 Search for a local minimum. Step number 12 out of a maximum of 97 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 6 8 7 9 10 11 12 DE= -6.17D-06 DEPred=-1.22D-05 R= 5.08D-01 TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 1.4619D+00 9.9778D-02 Trust test= 5.08D-01 RLast= 3.33D-02 DXMaxT set to 8.69D-01 ITU= 1 1 1 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00631 0.01365 0.01518 0.01600 0.01766 Eigenvalues --- 0.02083 0.02102 0.02114 0.02123 0.02137 Eigenvalues --- 0.02738 0.03546 0.03894 0.04356 0.06261 Eigenvalues --- 0.10462 0.12115 0.13019 0.15644 0.15978 Eigenvalues --- 0.16000 0.16010 0.16157 0.16909 0.21998 Eigenvalues --- 0.22268 0.23105 0.23816 0.24467 0.26664 Eigenvalues --- 0.29993 0.31202 0.32577 0.32681 0.33048 Eigenvalues --- 0.34865 0.34889 0.34988 0.35001 0.38445 Eigenvalues --- 0.40889 0.41985 0.43496 0.44525 0.45779 Eigenvalues --- 0.46594 0.57711 0.63338 0.863861000.00000 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-5.08690132D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67721 0.36534 -0.04255 Iteration 1 RMS(Cart)= 0.00299107 RMS(Int)= 0.00000765 Iteration 2 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 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 2.56106 0.00016 -0.00005 0.00042 0.00037 2.56144 R2 2.73285 0.00005 0.00024 -0.00041 -0.00017 2.73268 R3 2.05993 0.00002 -0.00004 0.00012 0.00008 2.06001 R4 2.75855 -0.00005 -0.00002 -0.00012 -0.00014 2.75841 R5 2.05799 0.00004 -0.00005 0.00016 0.00011 2.05810 R6 2.74942 -0.00029 -0.00015 -0.00036 -0.00051 2.74890 R7 2.59880 -0.00113 -0.00063 -0.00101 -0.00165 2.59716 R8 2.75044 0.00011 0.00005 -0.00009 -0.00004 2.75040 R9 2.60344 -0.00054 -0.00082 -0.00015 -0.00097 2.60247 R10 2.56173 0.00011 -0.00003 0.00030 0.00026 2.56200 R11 2.06084 0.00003 0.00005 -0.00003 0.00002 2.06086 R12 2.05497 0.00001 -0.00002 0.00006 0.00003 2.05501 R13 2.04377 -0.00005 -0.00020 0.00010 -0.00010 2.04367 R14 4.48865 -0.00422 0.00000 0.00000 0.00000 4.48865 R15 2.04885 -0.00025 -0.00014 -0.00047 -0.00061 2.04824 R16 2.05002 -0.00013 -0.00033 0.00019 -0.00014 2.04989 R17 3.79837 -0.00222 0.00000 0.00000 0.00000 3.79838 R18 2.04915 0.00000 -0.00004 -0.00004 -0.00008 2.04907 R19 2.75943 -0.00033 0.00010 -0.00073 -0.00063 2.75879 R20 2.69780 0.00015 0.00007 -0.00013 -0.00006 2.69773 A1 2.10818 0.00002 0.00009 -0.00004 0.00005 2.10822 A2 2.12091 -0.00008 0.00023 -0.00083 -0.00059 2.12032 A3 2.05410 0.00006 -0.00032 0.00087 0.00055 2.05464 A4 2.12182 -0.00008 -0.00021 0.00010 -0.00011 2.12171 A5 2.11830 0.00002 0.00042 -0.00078 -0.00037 2.11794 A6 2.04284 0.00006 -0.00020 0.00071 0.00051 2.04335 A7 2.05131 0.00008 0.00016 -0.00014 0.00002 2.05133 A8 2.10275 0.00008 0.00061 -0.00071 -0.00010 2.10265 A9 2.12239 -0.00016 -0.00055 0.00047 -0.00008 2.12231 A10 2.06498 0.00010 0.00010 0.00021 0.00031 2.06529 A11 2.10701 -0.00036 -0.00070 0.00054 -0.00015 2.10686 A12 2.10226 0.00025 0.00066 -0.00068 -0.00002 2.10224 A13 2.12312 -0.00011 -0.00020 0.00000 -0.00020 2.12292 A14 2.04381 0.00011 -0.00019 0.00083 0.00065 2.04445 A15 2.11619 0.00000 0.00038 -0.00082 -0.00044 2.11575 A16 2.09647 -0.00002 0.00006 -0.00010 -0.00004 2.09643 A17 2.05956 0.00008 -0.00030 0.00092 0.00061 2.06017 A18 2.12715 -0.00006 0.00024 -0.00082 -0.00058 2.12658 A19 2.12747 -0.00022 -0.00014 -0.00163 -0.00177 2.12570 A20 2.14820 -0.00008 -0.00060 -0.00021 -0.00082 2.14738 A21 1.94848 0.00017 -0.00057 0.00031 -0.00026 1.94821 A22 2.15760 -0.00007 -0.00066 0.00081 0.00016 2.15775 A23 1.68901 0.00000 -0.00032 0.00157 0.00125 1.69026 A24 2.12651 0.00005 0.00038 -0.00047 -0.00009 2.12642 A25 1.48475 -0.00008 0.00155 -0.00322 -0.00166 1.48309 A26 1.98200 0.00002 0.00003 0.00009 0.00011 1.98211 A27 1.70565 0.00005 0.00001 -0.00064 -0.00063 1.70502 A28 2.13803 -0.00026 0.00043 0.00010 0.00053 2.13857 A29 2.24368 -0.00004 -0.00041 0.00062 0.00021 2.24388 D1 0.02009 0.00001 -0.00063 0.00112 0.00049 0.02059 D2 3.13832 0.00007 -0.00044 0.00233 0.00189 3.14021 D3 -3.12217 -0.00001 0.00007 -0.00040 -0.00033 -3.12250 D4 -0.00395 0.00005 0.00026 0.00081 0.00107 -0.00287 D5 -0.00533 -0.00001 0.00000 -0.00007 -0.00007 -0.00540 D6 3.13372 0.00000 0.00070 -0.00076 -0.00006 3.13366 D7 3.13691 0.00001 -0.00068 0.00140 0.00072 3.13763 D8 -0.00723 0.00002 0.00002 0.00071 0.00073 -0.00650 D9 -0.00776 0.00000 0.00130 -0.00249 -0.00119 -0.00895 D10 -3.02687 0.00002 -0.00074 0.00097 0.00022 -3.02665 D11 -3.12695 -0.00006 0.00111 -0.00364 -0.00253 -3.12947 D12 0.13712 -0.00003 -0.00093 -0.00018 -0.00111 0.13602 D13 -0.01809 -0.00002 -0.00134 0.00279 0.00145 -0.01663 D14 -3.01709 -0.00003 -0.00190 0.00223 0.00033 -3.01676 D15 2.99956 -0.00003 0.00081 -0.00080 0.00002 2.99958 D16 0.00056 -0.00004 0.00025 -0.00136 -0.00111 -0.00055 D17 -0.01352 -0.00022 -0.00305 -0.00470 -0.00775 -0.02127 D18 -2.76221 0.00015 0.00119 0.00013 0.00132 -2.76088 D19 -3.02756 -0.00022 -0.00523 -0.00105 -0.00628 -3.03384 D20 0.50693 0.00016 -0.00099 0.00378 0.00279 0.50973 D21 0.03322 0.00002 0.00077 -0.00188 -0.00111 0.03211 D22 -3.12114 0.00002 0.00033 -0.00097 -0.00065 -3.12179 D23 3.03262 -0.00002 0.00122 -0.00122 0.00000 3.03262 D24 -0.12173 -0.00001 0.00078 -0.00031 0.00046 -0.12127 D25 -0.45070 -0.00002 -0.00126 0.00173 0.00047 -0.45023 D26 1.09515 -0.00013 0.00033 -0.00103 -0.00070 1.09445 D27 2.90123 -0.00006 0.00024 -0.00089 -0.00065 2.90058 D28 2.83653 -0.00002 -0.00179 0.00108 -0.00071 2.83582 D29 -1.90081 -0.00013 -0.00020 -0.00167 -0.00187 -1.90269 D30 -0.09473 -0.00006 -0.00029 -0.00153 -0.00182 -0.09655 D31 -0.02179 -0.00001 -0.00008 0.00048 0.00040 -0.02139 D32 3.12246 -0.00002 -0.00081 0.00119 0.00038 3.12284 D33 3.13310 -0.00001 0.00039 -0.00048 -0.00009 3.13301 D34 -0.00585 -0.00002 -0.00034 0.00023 -0.00011 -0.00595 D35 -1.00776 0.00011 -0.00326 0.00095 -0.00231 -1.01007 D36 1.14470 0.00003 -0.00378 0.00145 -0.00233 1.14238 D37 3.11958 0.00005 -0.00358 0.00120 -0.00237 3.11721 D38 -1.79458 0.00033 0.00309 0.00539 0.00848 -1.78610 Item Value Threshold Converged? Maximum Force 0.001144 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.016950 0.001800 NO RMS Displacement 0.002987 0.001200 NO Predicted change in Energy=-5.430257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.843935 -0.952614 -0.361418 2 6 0 -1.637440 -1.473064 -0.028621 3 6 0 -0.536703 -0.625221 0.418844 4 6 0 -0.776020 0.808077 0.485280 5 6 0 -2.082185 1.309604 0.084361 6 6 0 -3.075034 0.473871 -0.307890 7 1 0 0.916823 -2.209045 0.476754 8 1 0 -3.670464 -1.588682 -0.678599 9 1 0 -1.453826 -2.545978 -0.064456 10 6 0 0.714503 -1.156562 0.621368 11 6 0 0.253837 1.681353 0.756149 12 1 0 -2.234196 2.388802 0.123722 13 1 0 -4.057560 0.843558 -0.591704 14 1 0 1.144625 1.406262 1.310687 15 8 0 1.354675 1.266420 -0.873619 16 16 0 1.831818 -0.079555 -1.176875 17 8 0 3.139298 -0.622615 -0.993670 18 1 0 0.155087 2.749305 0.596511 19 1 0 1.458686 -0.690370 1.256709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355454 0.000000 3 C 2.457502 1.459687 0.000000 4 C 2.844855 2.491935 1.454657 0.000000 5 C 2.428294 2.820249 2.498788 1.455449 0.000000 6 C 1.446074 2.436232 2.859943 2.454848 1.355751 7 H 4.052710 2.705796 2.150486 3.459598 4.639926 8 H 1.090109 2.137529 3.457326 3.934066 3.391873 9 H 2.135275 1.089102 2.182659 3.465734 3.909283 10 C 3.697289 2.460547 1.374356 2.469814 3.767202 11 C 4.216982 3.760737 2.461506 1.377167 2.458963 12 H 3.431064 3.910670 3.471731 2.180755 1.090562 13 H 2.179942 3.397172 3.946511 3.453933 2.139245 14 H 4.926342 4.221866 2.783733 2.174397 3.453336 15 O 4.776483 4.143856 2.970871 2.568374 3.568137 16 S 4.825958 3.911023 2.907569 3.217370 4.340496 17 O 6.025589 4.946898 3.938043 4.423108 5.670936 18 H 4.859626 4.629507 3.449284 2.155852 2.709322 19 H 4.604308 3.442481 2.165141 2.798992 4.232265 6 7 8 9 10 6 C 0.000000 7 H 4.873257 0.000000 8 H 2.178552 4.771048 0.000000 9 H 3.436141 2.454875 2.491400 0.000000 10 C 4.228761 1.081465 4.593972 2.665048 0.000000 11 C 3.697510 3.956363 5.305825 4.632476 2.878218 12 H 2.135476 5.585137 4.304297 4.999644 4.638112 13 H 1.087462 5.933335 2.464383 4.306550 5.314565 14 H 4.614615 3.717228 6.009330 4.925766 2.688537 15 O 4.535472 3.754208 5.782877 4.803832 2.918158 16 S 5.013842 2.847179 5.727203 4.256310 2.375293 17 O 6.347480 3.101338 6.885159 5.065526 2.961938 18 H 4.053298 5.017949 5.922743 5.573643 3.945802 19 H 4.935387 1.791178 5.555228 3.697496 1.083883 11 12 13 14 15 11 C 0.000000 12 H 2.662847 0.000000 13 H 4.594209 2.494849 0.000000 14 H 1.084754 3.713584 5.567626 0.000000 15 O 2.010013 3.890298 5.436043 2.198834 0.000000 16 S 3.054080 4.931207 5.989935 2.977894 1.459890 17 O 4.086076 6.260322 7.355678 3.661301 2.601489 18 H 1.084322 2.462146 4.773900 1.814662 2.408161 19 H 2.706898 4.939872 6.016521 2.120711 2.894503 16 17 18 19 16 S 0.000000 17 O 1.427579 0.000000 18 H 3.736144 4.775357 0.000000 19 H 2.536662 2.809494 3.737191 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 -2.744805 -1.100969 -0.461988 2 6 0 -1.598596 -1.549158 0.105979 3 6 0 -0.597578 -0.628393 0.635922 4 6 0 -0.867955 0.796457 0.523104 5 6 0 -2.101344 1.216236 -0.125642 6 6 0 -3.004896 0.316148 -0.585528 7 1 0 0.853848 -2.152709 1.076842 8 1 0 -3.499472 -1.790027 -0.841482 9 1 0 -1.394011 -2.614298 0.204790 10 6 0 0.613753 -1.098256 1.083982 11 6 0 0.090902 1.723656 0.865862 12 1 0 -2.275403 2.288966 -0.216627 13 1 0 -3.935391 0.626050 -1.055330 14 1 0 0.886041 1.530442 1.577982 15 8 0 1.444667 1.192402 -0.521670 16 16 0 1.986185 -0.160283 -0.612677 17 8 0 3.256340 -0.641836 -0.173593 18 1 0 0.001392 2.768161 0.588817 19 1 0 1.239099 -0.550912 1.779796 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0238564 0.6909233 0.5922670 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5440526252 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\bt1215\Year 3 TS Lab\Diels-Alder Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000386 0.000065 0.000085 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.374447256263E-02 A.U. after 14 cycles NFock= 13 Conv=0.64D-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 0.000077403 -0.000008225 -0.000022717 2 6 -0.000184937 -0.000086089 0.000055823 3 6 0.000151476 -0.000096645 -0.000179410 4 6 -0.000050700 0.000075888 0.000104411 5 6 -0.000183043 0.000041057 -0.000057184 6 6 0.000005348 0.000008666 -0.000027452 7 1 0.000028225 -0.000045119 -0.000093968 8 1 0.000004981 -0.000007289 0.000022407 9 1 0.000023771 0.000012487 -0.000053228 10 6 0.002086676 0.002079705 -0.003064515 11 6 0.001372078 -0.000500506 -0.001704657 12 1 0.000007939 0.000017087 -0.000018927 13 1 -0.000005425 0.000003682 0.000048297 14 1 -0.000071453 0.000019160 0.000011503 15 8 -0.001091650 0.000388999 0.001697766 16 16 -0.002361313 -0.001874092 0.003168045 17 8 0.000208371 -0.000056219 0.000078185 18 1 0.000011297 0.000052480 -0.000007177 19 1 -0.000029043 -0.000025025 0.000042797 ------------------------------------------------------------------- Cartesian Forces: Max 0.003168045 RMS 0.000905319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004274215 RMS 0.000519590 Search for a local minimum. Step number 13 out of a maximum of 97 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 6 8 7 9 10 11 12 13 DE= -4.63D-06 DEPred=-5.43D-06 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 1.4619D+00 4.6789D-02 Trust test= 8.52D-01 RLast= 1.56D-02 DXMaxT set to 8.69D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00650 0.01386 0.01492 0.01745 0.01848 Eigenvalues --- 0.02049 0.02111 0.02117 0.02120 0.02175 Eigenvalues --- 0.02670 0.03690 0.04115 0.04424 0.06648 Eigenvalues --- 0.10213 0.12118 0.12507 0.15632 0.15968 Eigenvalues --- 0.16000 0.16008 0.16199 0.16893 0.21997 Eigenvalues --- 0.22340 0.23151 0.23919 0.24533 0.27839 Eigenvalues --- 0.30574 0.31340 0.32470 0.32681 0.33170 Eigenvalues --- 0.34868 0.34886 0.34990 0.35001 0.38236 Eigenvalues --- 0.39534 0.41383 0.43861 0.44899 0.45777 Eigenvalues --- 0.46136 0.58865 0.64187 0.866331000.00000 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.39364836D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84579 0.09952 0.02268 0.03200 Iteration 1 RMS(Cart)= 0.00116129 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56144 -0.00003 -0.00008 0.00014 0.00006 2.56150 R2 2.73268 0.00007 0.00009 -0.00015 -0.00006 2.73262 R3 2.06001 -0.00001 -0.00002 0.00003 0.00001 2.06001 R4 2.75841 0.00010 0.00002 0.00006 0.00009 2.75849 R5 2.05810 -0.00001 -0.00003 0.00003 0.00000 2.05811 R6 2.74890 0.00007 0.00017 -0.00005 0.00012 2.74903 R7 2.59716 0.00006 0.00000 0.00017 0.00017 2.59733 R8 2.75040 0.00015 0.00008 0.00008 0.00016 2.75056 R9 2.60247 0.00004 0.00022 0.00007 0.00029 2.60276 R10 2.56200 0.00000 -0.00006 0.00018 0.00012 2.56212 R11 2.06086 0.00002 0.00001 0.00001 0.00003 2.06089 R12 2.05501 -0.00001 -0.00001 0.00001 -0.00001 2.05500 R13 2.04367 0.00006 -0.00004 0.00026 0.00022 2.04389 R14 4.48865 -0.00427 0.00000 0.00000 0.00000 4.48865 R15 2.04824 -0.00001 0.00005 -0.00018 -0.00014 2.04810 R16 2.04989 -0.00006 -0.00006 -0.00007 -0.00013 2.04975 R17 3.79838 -0.00214 0.00000 0.00000 0.00000 3.79838 R18 2.04907 0.00005 0.00003 0.00010 0.00013 2.04920 R19 2.75879 -0.00006 0.00002 0.00021 0.00023 2.75902 R20 2.69773 0.00022 0.00005 0.00029 0.00034 2.69808 A1 2.10822 0.00006 0.00003 0.00013 0.00016 2.10838 A2 2.12032 -0.00004 0.00014 -0.00044 -0.00030 2.12002 A3 2.05464 -0.00002 -0.00018 0.00031 0.00014 2.05478 A4 2.12171 -0.00003 -0.00003 -0.00009 -0.00012 2.12159 A5 2.11794 0.00002 0.00017 -0.00021 -0.00004 2.11790 A6 2.04335 0.00001 -0.00015 0.00031 0.00017 2.04351 A7 2.05133 -0.00002 0.00003 -0.00008 -0.00004 2.05128 A8 2.10265 0.00016 0.00009 0.00026 0.00035 2.10300 A9 2.12231 -0.00014 -0.00009 -0.00004 -0.00013 2.12218 A10 2.06529 0.00004 -0.00007 0.00021 0.00014 2.06544 A11 2.10686 -0.00032 -0.00009 -0.00050 -0.00058 2.10628 A12 2.10224 0.00027 0.00012 0.00026 0.00039 2.10263 A13 2.12292 -0.00007 0.00000 -0.00020 -0.00021 2.12271 A14 2.04445 0.00003 -0.00015 0.00037 0.00022 2.04467 A15 2.11575 0.00004 0.00016 -0.00017 -0.00001 2.11574 A16 2.09643 0.00002 0.00003 0.00002 0.00005 2.09648 A17 2.06017 0.00000 -0.00017 0.00037 0.00019 2.06037 A18 2.12658 -0.00002 0.00015 -0.00039 -0.00024 2.12634 A19 2.12570 0.00000 0.00025 -0.00043 -0.00018 2.12552 A20 2.14738 -0.00001 0.00004 0.00016 0.00021 2.14758 A21 1.94821 0.00001 -0.00006 0.00033 0.00027 1.94848 A22 2.15775 -0.00007 -0.00019 -0.00014 -0.00033 2.15742 A23 1.69026 -0.00030 -0.00023 0.00028 0.00005 1.69031 A24 2.12642 0.00009 0.00011 0.00008 0.00019 2.12661 A25 1.48309 0.00012 0.00074 0.00023 0.00097 1.48406 A26 1.98211 -0.00001 -0.00004 0.00013 0.00009 1.98220 A27 1.70502 0.00014 0.00008 -0.00085 -0.00078 1.70424 A28 2.13857 -0.00022 -0.00004 -0.00053 -0.00058 2.13799 A29 2.24388 -0.00012 -0.00021 -0.00063 -0.00083 2.24305 D1 0.02059 0.00001 -0.00014 0.00032 0.00018 0.02077 D2 3.14021 0.00002 -0.00012 0.00108 0.00096 3.14118 D3 -3.12250 0.00002 0.00004 0.00056 0.00060 -3.12189 D4 -0.00287 0.00003 0.00005 0.00133 0.00138 -0.00149 D5 -0.00540 0.00002 0.00004 0.00045 0.00049 -0.00491 D6 3.13366 0.00001 0.00012 0.00079 0.00090 3.13456 D7 3.13763 0.00001 -0.00013 0.00022 0.00009 3.13772 D8 -0.00650 0.00001 -0.00005 0.00055 0.00050 -0.00600 D9 -0.00895 -0.00001 0.00035 -0.00080 -0.00045 -0.00940 D10 -3.02665 -0.00003 0.00003 -0.00206 -0.00203 -3.02868 D11 -3.12947 -0.00002 0.00033 -0.00153 -0.00119 -3.13067 D12 0.13602 -0.00004 0.00001 -0.00278 -0.00278 0.13324 D13 -0.01663 0.00000 -0.00046 0.00054 0.00007 -0.01656 D14 -3.01676 0.00002 -0.00025 0.00068 0.00043 -3.01633 D15 2.99958 0.00003 -0.00012 0.00183 0.00171 3.00129 D16 -0.00055 0.00006 0.00010 0.00198 0.00207 0.00152 D17 -0.02127 0.00009 0.00131 0.00137 0.00268 -0.01858 D18 -2.76088 0.00006 0.00060 0.00110 0.00170 -2.75918 D19 -3.03384 0.00006 0.00096 0.00006 0.00103 -3.03281 D20 0.50973 0.00004 0.00025 -0.00021 0.00004 0.50977 D21 0.03211 0.00003 0.00039 0.00020 0.00059 0.03270 D22 -3.12179 0.00003 0.00033 0.00003 0.00037 -3.12142 D23 3.03262 -0.00005 0.00016 -0.00001 0.00015 3.03277 D24 -0.12127 -0.00005 0.00010 -0.00018 -0.00008 -0.12135 D25 -0.45023 -0.00001 -0.00056 -0.00096 -0.00153 -0.45176 D26 1.09445 -0.00008 0.00016 -0.00052 -0.00036 1.09409 D27 2.90058 -0.00008 0.00013 -0.00134 -0.00121 2.89937 D28 2.83582 0.00004 -0.00033 -0.00081 -0.00114 2.83469 D29 -1.90269 -0.00003 0.00040 -0.00037 0.00003 -1.90265 D30 -0.09655 -0.00003 0.00037 -0.00119 -0.00082 -0.09737 D31 -0.02139 -0.00003 -0.00017 -0.00071 -0.00088 -0.02227 D32 3.12284 -0.00003 -0.00025 -0.00105 -0.00130 3.12153 D33 3.13301 -0.00003 -0.00011 -0.00053 -0.00065 3.13236 D34 -0.00595 -0.00003 -0.00019 -0.00088 -0.00107 -0.00702 D35 -1.01007 0.00010 -0.00057 -0.00066 -0.00123 -1.01130 D36 1.14238 0.00005 -0.00069 -0.00079 -0.00148 1.14090 D37 3.11721 0.00004 -0.00065 -0.00060 -0.00125 3.11595 D38 -1.78610 0.00008 -0.00056 0.00217 0.00161 -1.78449 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.004598 0.001800 NO RMS Displacement 0.001161 0.001200 YES Predicted change in Energy=-8.995271D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.843998 -0.952518 -0.361490 2 6 0 -1.637230 -1.472969 -0.029549 3 6 0 -0.536534 -0.625049 0.418019 4 6 0 -0.776154 0.808244 0.484907 5 6 0 -2.082526 1.309829 0.084434 6 6 0 -3.075497 0.473840 -0.307188 7 1 0 0.917463 -2.208531 0.476276 8 1 0 -3.670519 -1.588845 -0.678183 9 1 0 -1.453243 -2.545768 -0.066889 10 6 0 0.714595 -1.156203 0.622120 11 6 0 0.254284 1.681181 0.755453 12 1 0 -2.234721 2.389017 0.123767 13 1 0 -4.058468 0.843483 -0.589496 14 1 0 1.144518 1.405654 1.310525 15 8 0 1.354379 1.265965 -0.874744 16 16 0 1.831828 -0.080295 -1.176831 17 8 0 3.139654 -0.622309 -0.991592 18 1 0 0.156360 2.749192 0.595241 19 1 0 1.457795 -0.690372 1.258752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355486 0.000000 3 C 2.457490 1.459732 0.000000 4 C 2.844758 2.491997 1.454722 0.000000 5 C 2.428353 2.820505 2.499024 1.455533 0.000000 6 C 1.446041 2.436341 2.860037 2.454836 1.355816 7 H 4.053148 2.706173 2.150563 3.459674 4.640295 8 H 1.090112 2.137386 3.457228 3.933976 3.391994 9 H 2.135284 1.089102 2.182809 3.465880 3.909543 10 C 3.697642 2.460914 1.374448 2.469860 3.767534 11 C 4.217023 3.760681 2.461291 1.377323 2.459441 12 H 3.431114 3.910938 3.472033 2.180982 1.090576 13 H 2.180032 3.397334 3.946604 3.453863 2.139160 14 H 4.925938 4.221421 2.783210 2.174287 3.453448 15 O 4.776135 4.143168 2.970307 2.568526 3.568510 16 S 4.825858 3.910264 2.906793 3.217521 4.341130 17 O 6.025791 4.946491 3.937178 4.422678 5.671169 18 H 4.860056 4.629684 3.449204 2.156163 2.710222 19 H 4.604272 3.442580 2.165282 2.799144 4.232458 6 7 8 9 10 6 C 0.000000 7 H 4.873670 0.000000 8 H 2.178614 4.771412 0.000000 9 H 3.436202 2.455403 2.491124 0.000000 10 C 4.229119 1.081582 4.594257 2.665548 0.000000 11 C 3.697881 3.955706 5.305890 4.632386 2.877571 12 H 2.135540 5.585515 4.304420 4.999916 4.638470 13 H 1.087458 5.933848 2.464668 4.306662 5.314968 14 H 4.614521 3.716162 6.008875 4.925380 2.687350 15 O 4.535789 3.753435 5.782576 4.802571 2.918360 16 S 5.014497 2.845736 5.727146 4.254671 2.375293 17 O 6.348074 3.099818 6.885556 5.064531 2.961422 18 H 4.054196 5.017216 5.923275 5.573674 3.945182 19 H 4.935411 1.791378 5.555050 3.697831 1.083810 11 12 13 14 15 11 C 0.000000 12 H 2.663682 0.000000 13 H 4.594612 2.494689 0.000000 14 H 1.084683 3.714115 5.567511 0.000000 15 O 2.010014 3.891004 5.436798 2.199762 0.000000 16 S 3.053713 4.932127 5.991153 2.977815 1.460011 17 O 4.084555 6.260672 7.356846 3.659637 2.601238 18 H 1.084391 2.463592 4.774946 1.814713 2.407502 19 H 2.706660 4.940192 6.016467 2.119940 2.896507 16 17 18 19 16 S 0.000000 17 O 1.427760 0.000000 18 H 3.735429 4.773374 0.000000 19 H 2.538534 2.810219 3.736921 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 -2.744824 -1.101035 -0.461737 2 6 0 -1.598066 -1.549236 0.105187 3 6 0 -0.597111 -0.628338 0.635142 4 6 0 -0.868026 0.796523 0.522919 5 6 0 -2.101846 1.216335 -0.125171 6 6 0 -3.005600 0.316002 -0.584373 7 1 0 0.854953 -2.152163 1.076035 8 1 0 -3.499550 -1.790342 -0.840669 9 1 0 -1.392746 -2.614381 0.202418 10 6 0 0.614016 -1.097791 1.084465 11 6 0 0.091424 1.723437 0.865418 12 1 0 -2.276210 2.289038 -0.216068 13 1 0 -3.936888 0.625941 -1.052567 14 1 0 0.886080 1.529829 1.577860 15 8 0 1.444346 1.192125 -0.522913 16 16 0 1.986110 -0.160658 -0.612931 17 8 0 3.256390 -0.640882 -0.172166 18 1 0 0.002664 2.767993 0.588058 19 1 0 1.238254 -0.550724 1.781378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0243458 0.6908915 0.5922633 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5428865285 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\bt1215\Year 3 TS Lab\Diels-Alder Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 -0.000035 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.374561455840E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-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 0.000074682 -0.000030792 0.000020501 2 6 -0.000087665 -0.000009542 -0.000036399 3 6 0.000071585 -0.000083290 0.000013119 4 6 0.000002353 0.000110569 0.000023110 5 6 -0.000100052 -0.000042667 -0.000033422 6 6 0.000044381 0.000050104 0.000018047 7 1 0.000005697 -0.000005701 -0.000018436 8 1 -0.000006510 0.000008756 0.000001788 9 1 0.000022425 0.000021017 -0.000011497 10 6 0.002019910 0.002010103 -0.003293270 11 6 0.001244112 -0.000500553 -0.001793882 12 1 0.000026709 -0.000004146 -0.000004428 13 1 -0.000004202 -0.000012581 0.000013584 14 1 -0.000020095 0.000018382 -0.000003936 15 8 -0.001131436 0.000382764 0.001759585 16 16 -0.002245074 -0.001898471 0.003273951 17 8 0.000109104 -0.000025846 0.000046584 18 1 -0.000014922 0.000012120 0.000015801 19 1 -0.000011004 -0.000000227 0.000009200 ------------------------------------------------------------------- Cartesian Forces: Max 0.003293270 RMS 0.000917151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004297548 RMS 0.000523411 Search for a local minimum. Step number 14 out of a maximum of 97 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 6 8 7 9 10 11 12 13 14 DE= -1.14D-06 DEPred=-9.00D-07 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 7.70D-03 DXNew= 1.4619D+00 2.3088D-02 Trust test= 1.27D+00 RLast= 7.70D-03 DXMaxT set to 8.69D-01 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00648 0.01199 0.01492 0.01730 0.01872 Eigenvalues --- 0.02028 0.02113 0.02115 0.02140 0.02158 Eigenvalues --- 0.02640 0.03547 0.04186 0.04478 0.06712 Eigenvalues --- 0.10134 0.12118 0.13079 0.15649 0.15935 Eigenvalues --- 0.15999 0.16002 0.16209 0.16803 0.21991 Eigenvalues --- 0.22343 0.23138 0.24150 0.24561 0.27306 Eigenvalues --- 0.30836 0.31739 0.32146 0.32698 0.32801 Eigenvalues --- 0.34867 0.34904 0.34994 0.35041 0.35360 Eigenvalues --- 0.39055 0.41270 0.43690 0.45211 0.45939 Eigenvalues --- 0.47354 0.58601 0.64570 0.848571000.00000 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.78070930D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31640 -0.25713 -0.04327 -0.03018 0.01418 Iteration 1 RMS(Cart)= 0.00087569 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000016 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 2.56150 -0.00006 0.00004 -0.00019 -0.00015 2.56135 R2 2.73262 0.00003 -0.00003 0.00000 -0.00003 2.73259 R3 2.06001 0.00000 0.00001 0.00000 0.00001 2.06002 R4 2.75849 0.00000 0.00002 0.00001 0.00003 2.75853 R5 2.05811 -0.00002 0.00001 -0.00006 -0.00005 2.05805 R6 2.74903 0.00002 0.00005 0.00013 0.00018 2.74921 R7 2.59733 -0.00004 -0.00006 -0.00013 -0.00019 2.59714 R8 2.75056 0.00001 0.00007 -0.00002 0.00005 2.75061 R9 2.60276 -0.00006 0.00014 -0.00015 -0.00001 2.60276 R10 2.56212 -0.00005 0.00005 -0.00017 -0.00012 2.56200 R11 2.06089 -0.00001 0.00001 -0.00004 -0.00003 2.06086 R12 2.05500 0.00000 0.00000 -0.00001 -0.00001 2.05499 R13 2.04389 0.00001 0.00007 0.00003 0.00010 2.04400 R14 4.48865 -0.00430 0.00000 0.00000 0.00000 4.48865 R15 2.04810 0.00000 -0.00008 0.00001 -0.00007 2.04803 R16 2.04975 -0.00002 -0.00004 -0.00005 -0.00009 2.04966 R17 3.79838 -0.00225 0.00000 0.00000 0.00000 3.79838 R18 2.04920 0.00001 0.00004 0.00001 0.00005 2.04926 R19 2.75902 -0.00007 0.00000 -0.00017 -0.00017 2.75885 R20 2.69808 0.00012 0.00011 0.00014 0.00025 2.69832 A1 2.10838 0.00002 0.00006 0.00003 0.00008 2.10846 A2 2.12002 0.00000 -0.00014 0.00008 -0.00005 2.11997 A3 2.05478 -0.00002 0.00008 -0.00011 -0.00003 2.05475 A4 2.12159 -0.00002 -0.00004 -0.00001 -0.00004 2.12155 A5 2.11790 0.00003 -0.00004 0.00015 0.00011 2.11801 A6 2.04351 -0.00001 0.00008 -0.00015 -0.00007 2.04344 A7 2.05128 0.00000 -0.00002 -0.00001 -0.00003 2.05126 A8 2.10300 0.00006 0.00007 -0.00005 0.00002 2.10302 A9 2.12218 -0.00006 -0.00002 0.00003 0.00001 2.12219 A10 2.06544 0.00001 0.00005 -0.00007 -0.00003 2.06541 A11 2.10628 -0.00016 -0.00016 0.00001 -0.00014 2.10613 A12 2.10263 0.00015 0.00009 0.00007 0.00016 2.10279 A13 2.12271 -0.00002 -0.00007 0.00004 -0.00003 2.12268 A14 2.04467 -0.00001 0.00011 -0.00022 -0.00011 2.04457 A15 2.11574 0.00004 -0.00004 0.00018 0.00014 2.11587 A16 2.09648 0.00001 0.00001 0.00002 0.00003 2.09651 A17 2.06037 -0.00002 0.00010 -0.00011 0.00000 2.06037 A18 2.12634 0.00000 -0.00012 0.00009 -0.00003 2.12631 A19 2.12552 0.00001 -0.00015 0.00008 -0.00008 2.12544 A20 2.14758 -0.00001 0.00005 -0.00002 0.00003 2.14761 A21 1.94848 0.00001 0.00010 0.00008 0.00017 1.94866 A22 2.15742 -0.00002 -0.00008 0.00011 0.00003 2.15745 A23 1.69031 -0.00023 0.00011 0.00010 0.00021 1.69052 A24 2.12661 0.00003 0.00005 -0.00014 -0.00009 2.12652 A25 1.48406 0.00002 0.00020 0.00000 0.00020 1.48426 A26 1.98220 -0.00001 0.00003 -0.00004 -0.00002 1.98218 A27 1.70424 0.00018 -0.00029 0.00031 0.00002 1.70427 A28 2.13799 -0.00029 -0.00018 -0.00012 -0.00030 2.13769 A29 2.24305 -0.00008 -0.00026 -0.00028 -0.00055 2.24250 D1 0.02077 0.00002 0.00013 0.00047 0.00061 0.02138 D2 3.14118 0.00002 0.00051 0.00005 0.00056 -3.14145 D3 -3.12189 0.00001 0.00016 0.00052 0.00068 -3.12121 D4 -0.00149 0.00001 0.00054 0.00009 0.00063 -0.00086 D5 -0.00491 0.00000 0.00016 0.00036 0.00052 -0.00438 D6 3.13456 0.00000 0.00024 0.00019 0.00044 3.13500 D7 3.13772 0.00001 0.00014 0.00031 0.00045 3.13817 D8 -0.00600 0.00000 0.00022 0.00015 0.00037 -0.00563 D9 -0.00940 -0.00001 -0.00029 -0.00100 -0.00130 -0.01070 D10 -3.02868 0.00002 -0.00054 -0.00077 -0.00131 -3.02998 D11 -3.13067 -0.00002 -0.00066 -0.00060 -0.00125 -3.13192 D12 0.13324 0.00002 -0.00090 -0.00036 -0.00126 0.13198 D13 -0.01656 -0.00001 0.00017 0.00073 0.00090 -0.01566 D14 -3.01633 0.00001 0.00029 0.00068 0.00097 -3.01535 D15 3.00129 -0.00003 0.00042 0.00049 0.00091 3.00221 D16 0.00152 -0.00001 0.00054 0.00044 0.00098 0.00251 D17 -0.01858 0.00000 0.00074 -0.00027 0.00047 -0.01812 D18 -2.75918 0.00000 0.00074 -0.00071 0.00003 -2.75915 D19 -3.03281 0.00003 0.00048 -0.00002 0.00046 -3.03236 D20 0.50977 0.00003 0.00049 -0.00046 0.00003 0.50980 D21 0.03270 0.00003 0.00011 0.00006 0.00017 0.03287 D22 -3.12142 0.00002 0.00012 -0.00007 0.00005 -3.12137 D23 3.03277 -0.00002 -0.00003 0.00010 0.00007 3.03284 D24 -0.12135 -0.00002 -0.00002 -0.00002 -0.00005 -0.12139 D25 -0.45176 -0.00001 -0.00048 -0.00029 -0.00077 -0.45253 D26 1.09409 -0.00014 -0.00017 -0.00022 -0.00039 1.09370 D27 2.89937 -0.00007 -0.00044 0.00019 -0.00024 2.89913 D28 2.83469 0.00002 -0.00035 -0.00033 -0.00068 2.83401 D29 -1.90265 -0.00011 -0.00005 -0.00025 -0.00030 -1.90295 D30 -0.09737 -0.00004 -0.00031 0.00016 -0.00015 -0.09752 D31 -0.02227 -0.00002 -0.00028 -0.00062 -0.00090 -0.02317 D32 3.12153 -0.00002 -0.00037 -0.00045 -0.00082 3.12072 D33 3.13236 -0.00002 -0.00029 -0.00049 -0.00078 3.13158 D34 -0.00702 -0.00001 -0.00037 -0.00032 -0.00069 -0.00772 D35 -1.01130 0.00004 -0.00048 0.00014 -0.00034 -1.01163 D36 1.14090 0.00003 -0.00054 0.00025 -0.00030 1.14060 D37 3.11595 0.00002 -0.00049 0.00019 -0.00030 3.11565 D38 -1.78449 0.00005 0.00093 0.00029 0.00122 -1.78327 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003868 0.001800 NO RMS Displacement 0.000876 0.001200 YES Predicted change in Energy=-2.155190D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.843938 -0.952457 -0.361521 2 6 0 -1.636990 -1.472843 -0.030459 3 6 0 -0.536488 -0.624989 0.417771 4 6 0 -0.776152 0.808392 0.484673 5 6 0 -2.082726 1.309880 0.084639 6 6 0 -3.075777 0.473795 -0.306359 7 1 0 0.917398 -2.208446 0.476196 8 1 0 -3.670484 -1.588815 -0.678105 9 1 0 -1.452562 -2.545499 -0.068935 10 6 0 0.714437 -1.156140 0.622468 11 6 0 0.254493 1.681235 0.754721 12 1 0 -2.234847 2.389062 0.123951 13 1 0 -4.059099 0.843292 -0.587612 14 1 0 1.144608 1.405863 1.309969 15 8 0 1.354477 1.265573 -0.875438 16 16 0 1.831941 -0.080784 -1.176646 17 8 0 3.139821 -0.622379 -0.989574 18 1 0 0.156584 2.749239 0.594265 19 1 0 1.457292 -0.690433 1.259528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355407 0.000000 3 C 2.457409 1.459750 0.000000 4 C 2.844710 2.492075 1.454819 0.000000 5 C 2.428307 2.820546 2.499110 1.455560 0.000000 6 C 1.446024 2.436315 2.860014 2.454784 1.355754 7 H 4.053015 2.706050 2.150473 3.459696 4.640332 8 H 1.090117 2.137286 3.457143 3.933931 3.391930 9 H 2.135256 1.089075 2.182758 3.465920 3.909558 10 C 3.697533 2.460858 1.374349 2.469864 3.767577 11 C 4.216943 3.760641 2.461271 1.377320 2.459574 12 H 3.431096 3.910957 3.472068 2.180924 1.090559 13 H 2.180011 3.397281 3.946573 3.453804 2.139084 14 H 4.925856 4.221491 2.783247 2.174259 3.453452 15 O 4.776029 4.142678 2.970246 2.568753 3.569043 16 S 4.825773 3.909610 2.906506 3.217571 4.341590 17 O 6.025676 4.945818 3.936480 4.422143 5.671204 18 H 4.859961 4.629597 3.449191 2.156129 2.710347 19 H 4.604024 3.442500 2.165178 2.799133 4.232415 6 7 8 9 10 6 C 0.000000 7 H 4.873629 0.000000 8 H 2.178585 4.771270 0.000000 9 H 3.436180 2.455093 2.491086 0.000000 10 C 4.229081 1.081637 4.594151 2.665378 0.000000 11 C 3.697905 3.955583 5.305814 4.632249 2.877453 12 H 2.135551 5.585500 4.304399 4.999907 4.638453 13 H 1.087453 5.933828 2.464621 4.306619 5.314948 14 H 4.614425 3.716186 6.008798 4.925438 2.687297 15 O 4.536289 3.753234 5.782448 4.801477 2.918572 16 S 5.015043 2.845210 5.727074 4.253211 2.375293 17 O 6.348389 3.098913 6.885584 5.063196 2.960755 18 H 4.054249 5.017113 5.923183 5.573459 3.945121 19 H 4.935194 1.791496 5.554781 3.697747 1.083772 11 12 13 14 15 11 C 0.000000 12 H 2.663776 0.000000 13 H 4.594680 2.494719 0.000000 14 H 1.084636 3.714032 5.567394 0.000000 15 O 2.010013 3.891561 5.437644 2.199938 0.000000 16 S 3.053396 4.932591 5.992097 2.977549 1.459923 17 O 4.083420 6.260652 7.357596 3.658215 2.600931 18 H 1.084419 2.463710 4.775087 1.814685 2.407537 19 H 2.706725 4.940112 6.016212 2.120088 2.897345 16 17 18 19 16 S 0.000000 17 O 1.427891 0.000000 18 H 3.735234 4.772426 0.000000 19 H 2.539089 2.809626 3.737078 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 -2.744755 -1.101096 -0.461558 2 6 0 -1.597560 -1.549253 0.104328 3 6 0 -0.596903 -0.628318 0.634833 4 6 0 -0.868004 0.796617 0.522753 5 6 0 -2.102221 1.216308 -0.124720 6 6 0 -3.006141 0.315892 -0.583249 7 1 0 0.855217 -2.152014 1.075550 8 1 0 -3.499517 -1.790461 -0.840325 9 1 0 -1.391521 -2.614338 0.200389 10 6 0 0.614032 -1.097648 1.084500 11 6 0 0.091701 1.723453 0.864734 12 1 0 -2.276614 2.288997 -0.215521 13 1 0 -3.938035 0.625729 -1.050290 14 1 0 0.886328 1.530028 1.577187 15 8 0 1.444360 1.191915 -0.523767 16 16 0 1.986103 -0.160827 -0.613087 17 8 0 3.256242 -0.640384 -0.170771 18 1 0 0.002865 2.767993 0.587228 19 1 0 1.237916 -0.550673 1.781743 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0247950 0.6909055 0.5922597 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5474977299 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\bt1215\Year 3 TS Lab\Diels-Alder Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 -0.000017 -0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.374585420644E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-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 -0.000010767 -0.000036199 0.000011843 2 6 -0.000006457 -0.000015647 -0.000005104 3 6 -0.000023736 0.000017546 0.000003421 4 6 0.000018971 0.000041797 -0.000007459 5 6 -0.000014525 -0.000014338 0.000003186 6 6 -0.000004148 0.000042044 -0.000002503 7 1 0.000008599 0.000009209 0.000010870 8 1 -0.000010111 0.000009659 -0.000012255 9 1 0.000014226 0.000002943 -0.000001408 10 6 0.002081906 0.001943018 -0.003333285 11 6 0.001186420 -0.000465292 -0.001772477 12 1 0.000014057 0.000003400 0.000002702 13 1 -0.000008847 -0.000011791 -0.000002033 14 1 0.000007585 0.000008902 -0.000011116 15 8 -0.001184789 0.000467543 0.001780785 16 16 -0.002104532 -0.002006398 0.003296098 17 8 0.000035910 -0.000003335 0.000014412 18 1 -0.000009713 0.000003503 0.000014109 19 1 0.000009950 0.000003433 0.000010215 ------------------------------------------------------------------- Cartesian Forces: Max 0.003333285 RMS 0.000918708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004285020 RMS 0.000522168 Search for a local minimum. Step number 15 out of a maximum of 97 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 6 8 7 9 10 11 12 13 14 15 DE= -2.40D-07 DEPred=-2.16D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.42D-03 DXMaxT set to 8.69D-01 ITU= 0 1 1 1 1 1 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00601 0.01083 0.01478 0.01733 0.01878 Eigenvalues --- 0.02021 0.02110 0.02114 0.02164 0.02232 Eigenvalues --- 0.02614 0.03385 0.04284 0.04454 0.06614 Eigenvalues --- 0.10008 0.12122 0.13346 0.15659 0.15791 Eigenvalues --- 0.15997 0.16002 0.16216 0.16232 0.21985 Eigenvalues --- 0.22390 0.22907 0.24093 0.24516 0.27730 Eigenvalues --- 0.31241 0.32058 0.32622 0.32708 0.33256 Eigenvalues --- 0.34834 0.34908 0.34989 0.35046 0.36714 Eigenvalues --- 0.39686 0.41642 0.43811 0.45229 0.45967 Eigenvalues --- 0.48558 0.58587 0.64593 0.838451000.00000 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.75240725D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09211 -0.04718 -0.03393 -0.00686 -0.00414 Iteration 1 RMS(Cart)= 0.00041681 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56135 0.00003 -0.00001 0.00005 0.00004 2.56139 R2 2.73259 0.00004 -0.00001 0.00007 0.00006 2.73265 R3 2.06002 0.00001 0.00000 0.00002 0.00002 2.06004 R4 2.75853 0.00001 0.00001 0.00004 0.00005 2.75858 R5 2.05805 0.00000 0.00000 0.00000 -0.00001 2.05805 R6 2.74921 -0.00003 0.00002 0.00005 0.00007 2.74927 R7 2.59714 0.00006 -0.00002 0.00013 0.00011 2.59725 R8 2.75061 0.00000 0.00001 0.00001 0.00002 2.75063 R9 2.60276 -0.00006 0.00001 -0.00002 -0.00001 2.60274 R10 2.56200 0.00001 0.00000 0.00002 0.00002 2.56202 R11 2.06086 0.00000 0.00000 0.00000 0.00000 2.06086 R12 2.05499 0.00000 0.00000 0.00001 0.00001 2.05500 R13 2.04400 -0.00001 0.00002 -0.00002 0.00000 2.04400 R14 4.48865 -0.00429 0.00000 0.00000 0.00000 4.48865 R15 2.04803 0.00001 -0.00002 0.00006 0.00004 2.04807 R16 2.04966 0.00000 -0.00001 -0.00001 -0.00002 2.04965 R17 3.79838 -0.00226 0.00000 0.00000 0.00000 3.79838 R18 2.04926 0.00000 0.00001 0.00002 0.00003 2.04928 R19 2.75885 0.00003 -0.00001 0.00010 0.00009 2.75894 R20 2.69832 0.00004 0.00004 0.00005 0.00009 2.69841 A1 2.10846 0.00000 0.00001 -0.00002 0.00000 2.10846 A2 2.11997 0.00002 -0.00003 0.00011 0.00008 2.12005 A3 2.05475 -0.00001 0.00001 -0.00009 -0.00008 2.05468 A4 2.12155 -0.00001 -0.00001 0.00000 -0.00001 2.12154 A5 2.11801 0.00002 0.00000 0.00010 0.00010 2.11811 A6 2.04344 -0.00001 0.00001 -0.00009 -0.00008 2.04336 A7 2.05126 0.00001 -0.00001 0.00002 0.00001 2.05127 A8 2.10302 0.00004 0.00001 -0.00001 0.00000 2.10302 A9 2.12219 -0.00006 0.00000 -0.00001 -0.00001 2.12218 A10 2.06541 0.00002 0.00001 -0.00003 -0.00002 2.06539 A11 2.10613 -0.00013 -0.00003 0.00000 -0.00003 2.10610 A12 2.10279 0.00011 0.00002 0.00003 0.00006 2.10285 A13 2.12268 -0.00001 -0.00001 0.00004 0.00002 2.12270 A14 2.04457 -0.00001 0.00001 -0.00012 -0.00011 2.04445 A15 2.11587 0.00002 0.00000 0.00009 0.00009 2.11596 A16 2.09651 0.00000 0.00000 0.00000 0.00000 2.09650 A17 2.06037 -0.00001 0.00002 -0.00009 -0.00007 2.06030 A18 2.12631 0.00002 -0.00002 0.00009 0.00007 2.12638 A19 2.12544 0.00002 -0.00003 0.00009 0.00005 2.12550 A20 2.14761 -0.00001 0.00001 -0.00010 -0.00009 2.14753 A21 1.94866 -0.00001 0.00003 -0.00008 -0.00004 1.94861 A22 2.15745 0.00000 0.00000 0.00011 0.00011 2.15756 A23 1.69052 -0.00022 0.00004 0.00005 0.00009 1.69061 A24 2.12652 0.00002 -0.00001 -0.00007 -0.00008 2.12644 A25 1.48426 -0.00001 0.00002 -0.00020 -0.00018 1.48408 A26 1.98218 -0.00001 0.00000 -0.00006 -0.00006 1.98212 A27 1.70427 0.00018 -0.00004 0.00028 0.00024 1.70450 A28 2.13769 -0.00028 -0.00005 -0.00003 -0.00008 2.13761 A29 2.24250 -0.00004 -0.00008 -0.00017 -0.00025 2.24225 D1 0.02138 0.00001 0.00008 0.00006 0.00014 0.02152 D2 -3.14145 0.00002 0.00012 0.00017 0.00029 -3.14116 D3 -3.12121 -0.00001 0.00009 -0.00019 -0.00011 -3.12132 D4 -0.00086 0.00000 0.00013 -0.00008 0.00004 -0.00081 D5 -0.00438 -0.00001 0.00007 0.00005 0.00012 -0.00426 D6 3.13500 -0.00001 0.00007 0.00001 0.00009 3.13509 D7 3.13817 0.00001 0.00006 0.00030 0.00036 3.13853 D8 -0.00563 0.00001 0.00006 0.00026 0.00032 -0.00530 D9 -0.01070 0.00000 -0.00017 -0.00024 -0.00041 -0.01110 D10 -3.02998 0.00004 -0.00020 -0.00026 -0.00046 -3.03045 D11 -3.13192 -0.00001 -0.00021 -0.00034 -0.00055 -3.13247 D12 0.13198 0.00003 -0.00024 -0.00037 -0.00061 0.13137 D13 -0.01566 -0.00002 0.00012 0.00029 0.00041 -0.01524 D14 -3.01535 0.00000 0.00014 0.00021 0.00035 -3.01501 D15 3.00221 -0.00005 0.00015 0.00032 0.00047 3.00267 D16 0.00251 -0.00003 0.00017 0.00023 0.00040 0.00291 D17 -0.01812 -0.00002 0.00011 -0.00017 -0.00006 -0.01818 D18 -2.75915 -0.00002 0.00007 0.00012 0.00019 -2.75896 D19 -3.03236 0.00001 0.00007 -0.00020 -0.00012 -3.03248 D20 0.50980 0.00002 0.00004 0.00009 0.00013 0.50993 D21 0.03287 0.00002 0.00002 -0.00019 -0.00017 0.03270 D22 -3.12137 0.00002 0.00001 -0.00007 -0.00006 -3.12143 D23 3.03284 -0.00001 0.00000 -0.00011 -0.00011 3.03273 D24 -0.12139 -0.00002 -0.00001 0.00001 0.00000 -0.12139 D25 -0.45253 0.00000 -0.00011 0.00007 -0.00005 -0.45257 D26 1.09370 -0.00015 -0.00006 -0.00013 -0.00020 1.09351 D27 2.89913 -0.00007 -0.00009 0.00021 0.00013 2.89926 D28 2.83401 0.00002 -0.00010 -0.00001 -0.00011 2.83390 D29 -1.90295 -0.00013 -0.00005 -0.00021 -0.00026 -1.90321 D30 -0.09752 -0.00005 -0.00007 0.00014 0.00007 -0.09746 D31 -0.02317 -0.00001 -0.00012 0.00001 -0.00011 -0.02327 D32 3.12072 -0.00001 -0.00012 0.00005 -0.00007 3.12065 D33 3.13158 0.00000 -0.00010 -0.00012 -0.00022 3.13136 D34 -0.00772 0.00000 -0.00011 -0.00007 -0.00018 -0.00790 D35 -1.01163 0.00001 -0.00006 -0.00026 -0.00032 -1.01195 D36 1.14060 0.00002 -0.00007 -0.00016 -0.00023 1.14037 D37 3.11565 0.00000 -0.00006 -0.00026 -0.00032 3.11534 D38 -1.78327 0.00001 0.00024 0.00055 0.00078 -1.78248 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001986 0.001800 NO RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-4.185624D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844044 -0.952445 -0.361498 2 6 0 -1.636975 -1.472819 -0.030762 3 6 0 -0.536497 -0.624969 0.417619 4 6 0 -0.776149 0.808449 0.484545 5 6 0 -2.082864 1.309898 0.084875 6 6 0 -3.075979 0.473809 -0.305985 7 1 0 0.917437 -2.208485 0.476346 8 1 0 -3.670589 -1.588713 -0.678297 9 1 0 -1.452296 -2.545411 -0.069726 10 6 0 0.714438 -1.156168 0.622507 11 6 0 0.254581 1.681262 0.754329 12 1 0 -2.234900 2.389089 0.124281 13 1 0 -4.059433 0.843220 -0.586915 14 1 0 1.144837 1.406000 1.309389 15 8 0 1.354470 1.265366 -0.875833 16 16 0 1.832180 -0.081053 -1.176603 17 8 0 3.140116 -0.622286 -0.988523 18 1 0 0.156546 2.749282 0.593957 19 1 0 1.457110 -0.690481 1.259829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355430 0.000000 3 C 2.457445 1.459776 0.000000 4 C 2.844771 2.492137 1.454853 0.000000 5 C 2.428340 2.820585 2.499135 1.455572 0.000000 6 C 1.446055 2.436358 2.860050 2.454820 1.355763 7 H 4.053191 2.706175 2.150558 3.459797 4.640482 8 H 1.090127 2.137363 3.457220 3.934002 3.391938 9 H 2.135330 1.089072 2.182725 3.465944 3.909593 10 C 3.697643 2.460929 1.374406 2.469940 3.767682 11 C 4.216984 3.760662 2.461276 1.377313 2.459620 12 H 3.431163 3.910995 3.472054 2.180864 1.090560 13 H 2.179999 3.397300 3.946612 3.453866 2.139139 14 H 4.925981 4.221620 2.783338 2.174310 3.453509 15 O 4.776059 4.142528 2.970209 2.568840 3.569343 16 S 4.826053 3.909603 2.906548 3.217764 4.342077 17 O 6.025971 4.945837 3.936334 4.421998 5.671423 18 H 4.859960 4.629592 3.449199 2.156090 2.710341 19 H 4.604047 3.442534 2.165197 2.799161 4.232428 6 7 8 9 10 6 C 0.000000 7 H 4.873820 0.000000 8 H 2.178572 4.771510 0.000000 9 H 3.436256 2.455066 2.491276 0.000000 10 C 4.229207 1.081639 4.594306 2.665317 0.000000 11 C 3.697951 3.955602 5.305857 4.632198 2.877474 12 H 2.135612 5.585595 4.304444 4.999939 4.638499 13 H 1.087459 5.934027 2.464518 4.306677 5.315083 14 H 4.614510 3.716205 6.008954 4.925515 2.687333 15 O 4.536537 3.753269 5.782387 4.801017 2.918646 16 S 5.015563 2.845165 5.727286 4.252765 2.375293 17 O 6.348789 3.098737 6.885922 5.062889 2.960466 18 H 4.054244 5.017195 5.923157 5.573385 3.945200 19 H 4.935205 1.791488 5.554858 3.697718 1.083793 11 12 13 14 15 11 C 0.000000 12 H 2.663738 0.000000 13 H 4.594776 2.494880 0.000000 14 H 1.084627 3.713969 5.567505 0.000000 15 O 2.010013 3.891858 5.438017 2.199754 0.000000 16 S 3.053371 4.933056 5.992755 2.977234 1.459971 17 O 4.082913 6.260791 7.358159 3.657251 2.600858 18 H 1.084434 2.463605 4.775145 1.814654 2.407761 19 H 2.706801 4.940057 6.016224 2.120190 2.897745 16 17 18 19 16 S 0.000000 17 O 1.427937 0.000000 18 H 3.735429 4.772149 0.000000 19 H 2.539347 2.809315 3.737222 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 -2.744890 -1.101120 -0.461488 2 6 0 -1.597469 -1.549283 0.103990 3 6 0 -0.596860 -0.628332 0.634630 4 6 0 -0.868015 0.796638 0.522674 5 6 0 -2.102487 1.216313 -0.124351 6 6 0 -3.006488 0.315897 -0.582748 7 1 0 0.855349 -2.152028 1.075468 8 1 0 -3.499618 -1.790421 -0.840467 9 1 0 -1.391058 -2.614339 0.199528 10 6 0 0.614104 -1.097673 1.084381 11 6 0 0.091804 1.723438 0.864405 12 1 0 -2.276858 2.289021 -0.214972 13 1 0 -3.938605 0.625667 -1.049404 14 1 0 0.886654 1.530097 1.576619 15 8 0 1.444303 1.191799 -0.524214 16 16 0 1.986265 -0.160930 -0.613176 17 8 0 3.256339 -0.640009 -0.170009 18 1 0 0.002773 2.768012 0.587028 19 1 0 1.237792 -0.550717 1.781847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0250298 0.6908514 0.5922111 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5446947576 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\bt1215\Year 3 TS Lab\Diels-Alder Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000007 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.374589864407E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-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 0.000016238 -0.000024050 0.000005856 2 6 -0.000006798 0.000014424 -0.000010716 3 6 0.000002896 0.000013909 0.000008280 4 6 0.000013472 -0.000013707 -0.000012719 5 6 -0.000004799 -0.000020686 -0.000005605 6 6 0.000010096 0.000026825 0.000007117 7 1 0.000003054 0.000015085 0.000007161 8 1 -0.000001319 0.000006568 -0.000001958 9 1 0.000001891 0.000002075 0.000003582 10 6 0.002036209 0.001972500 -0.003340373 11 6 0.001182245 -0.000446967 -0.001769046 12 1 0.000001979 0.000000862 0.000003488 13 1 -0.000001254 -0.000006733 -0.000000380 14 1 0.000007025 0.000002704 -0.000006502 15 8 -0.001186554 0.000453067 0.001776837 16 16 -0.002093336 -0.002003306 0.003329130 17 8 0.000015868 0.000005187 0.000002660 18 1 -0.000003786 -0.000000692 0.000007710 19 1 0.000006872 0.000002934 -0.000004523 ------------------------------------------------------------------- Cartesian Forces: Max 0.003340373 RMS 0.000919335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004298271 RMS 0.000523781 Search for a local minimum. Step number 16 out of a maximum of 97 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 6 8 7 9 10 11 12 13 14 15 16 DE= -4.44D-08 DEPred=-4.19D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.91D-03 DXMaxT set to 8.69D-01 ITU= 0 0 1 1 1 1 1 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00677 0.00924 0.01464 0.01724 0.01861 Eigenvalues --- 0.02034 0.02102 0.02114 0.02171 0.02235 Eigenvalues --- 0.02860 0.03166 0.04229 0.04486 0.06551 Eigenvalues --- 0.09927 0.12081 0.12787 0.14791 0.15709 Eigenvalues --- 0.16001 0.16004 0.16035 0.16300 0.21962 Eigenvalues --- 0.22328 0.22388 0.23777 0.24659 0.28047 Eigenvalues --- 0.31165 0.32319 0.32511 0.32713 0.33789 Eigenvalues --- 0.34852 0.34914 0.34993 0.35058 0.36225 Eigenvalues --- 0.39311 0.41534 0.43468 0.45251 0.45942 Eigenvalues --- 0.51436 0.64142 0.65881 0.830391000.00000 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.63903850D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15451 -0.00696 -0.25076 0.08897 0.01425 Iteration 1 RMS(Cart)= 0.00015559 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56139 -0.00001 -0.00003 -0.00001 -0.00004 2.56135 R2 2.73265 0.00002 0.00001 0.00004 0.00005 2.73270 R3 2.06004 0.00000 0.00000 -0.00001 0.00000 2.06004 R4 2.75858 -0.00001 0.00001 0.00000 0.00001 2.75859 R5 2.05805 0.00000 -0.00001 0.00000 -0.00001 2.05804 R6 2.74927 -0.00006 0.00003 -0.00005 -0.00002 2.74926 R7 2.59725 -0.00001 -0.00001 -0.00006 -0.00006 2.59719 R8 2.75063 -0.00002 0.00000 0.00002 0.00001 2.75065 R9 2.60274 -0.00005 -0.00002 -0.00001 -0.00003 2.60272 R10 2.56202 -0.00001 -0.00003 -0.00001 -0.00004 2.56198 R11 2.06086 0.00000 -0.00001 0.00001 0.00001 2.06087 R12 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R13 2.04400 -0.00002 -0.00001 -0.00004 -0.00005 2.04395 R14 4.48865 -0.00430 0.00000 0.00000 0.00000 4.48865 R15 2.04807 0.00000 0.00002 0.00001 0.00003 2.04810 R16 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R17 3.79838 -0.00226 0.00000 0.00000 0.00000 3.79838 R18 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R19 2.75894 0.00001 -0.00003 0.00002 0.00000 2.75894 R20 2.69841 0.00001 0.00002 0.00002 0.00004 2.69845 A1 2.10846 0.00000 -0.00001 -0.00001 -0.00001 2.10844 A2 2.12005 0.00001 0.00004 0.00003 0.00008 2.12013 A3 2.05468 -0.00001 -0.00004 -0.00003 -0.00006 2.05461 A4 2.12154 -0.00001 0.00001 0.00000 0.00001 2.12154 A5 2.11811 0.00001 0.00004 0.00001 0.00005 2.11816 A6 2.04336 0.00000 -0.00005 -0.00001 -0.00006 2.04330 A7 2.05127 0.00001 0.00000 0.00002 0.00002 2.05129 A8 2.10302 0.00004 -0.00003 0.00000 -0.00003 2.10299 A9 2.12218 -0.00006 0.00002 0.00000 0.00001 2.12220 A10 2.06539 0.00002 -0.00003 0.00000 -0.00003 2.06536 A11 2.10610 -0.00012 0.00004 0.00000 0.00004 2.10614 A12 2.10285 0.00010 -0.00001 0.00001 0.00001 2.10285 A13 2.12270 -0.00001 0.00002 0.00000 0.00003 2.12273 A14 2.04445 0.00000 -0.00006 0.00000 -0.00007 2.04438 A15 2.11596 0.00001 0.00004 0.00000 0.00004 2.11600 A16 2.09650 0.00000 0.00000 -0.00001 -0.00001 2.09650 A17 2.06030 -0.00001 -0.00004 -0.00003 -0.00007 2.06023 A18 2.12638 0.00001 0.00004 0.00004 0.00008 2.12646 A19 2.12550 0.00001 0.00004 0.00006 0.00010 2.12560 A20 2.14753 0.00000 -0.00002 0.00001 -0.00001 2.14752 A21 1.94861 -0.00001 -0.00001 -0.00002 -0.00003 1.94858 A22 2.15756 0.00000 0.00005 0.00003 0.00009 2.15765 A23 1.69061 -0.00022 0.00002 -0.00007 -0.00005 1.69056 A24 2.12644 0.00002 -0.00004 0.00001 -0.00004 2.12641 A25 1.48408 0.00000 -0.00008 -0.00011 -0.00018 1.48389 A26 1.98212 -0.00001 -0.00002 -0.00003 -0.00005 1.98207 A27 1.70450 0.00018 0.00013 0.00010 0.00023 1.70473 A28 2.13761 -0.00028 -0.00001 0.00001 0.00000 2.13761 A29 2.24225 -0.00003 -0.00004 -0.00012 -0.00016 2.24209 D1 0.02152 0.00001 0.00009 -0.00006 0.00002 0.02154 D2 -3.14116 0.00002 0.00000 0.00000 0.00000 -3.14116 D3 -3.12132 0.00000 0.00003 -0.00006 -0.00004 -3.12136 D4 -0.00081 0.00001 -0.00006 0.00000 -0.00006 -0.00087 D5 -0.00426 -0.00001 0.00005 0.00005 0.00009 -0.00417 D6 3.13509 -0.00001 -0.00001 0.00011 0.00010 3.13518 D7 3.13853 0.00000 0.00010 0.00005 0.00015 3.13868 D8 -0.00530 0.00000 0.00004 0.00011 0.00015 -0.00515 D9 -0.01110 0.00000 -0.00019 0.00000 -0.00019 -0.01129 D10 -3.03045 0.00004 -0.00006 -0.00014 -0.00020 -3.03064 D11 -3.13247 0.00000 -0.00011 -0.00006 -0.00017 -3.13264 D12 0.13137 0.00003 0.00002 -0.00020 -0.00018 0.13119 D13 -0.01524 -0.00002 0.00017 0.00007 0.00024 -0.01500 D14 -3.01501 -0.00001 0.00015 -0.00004 0.00011 -3.01489 D15 3.00267 -0.00005 0.00003 0.00021 0.00024 3.00292 D16 0.00291 -0.00004 0.00001 0.00011 0.00012 0.00303 D17 -0.01818 -0.00002 -0.00011 -0.00003 -0.00013 -0.01831 D18 -2.75896 -0.00002 -0.00016 -0.00016 -0.00032 -2.75928 D19 -3.03248 0.00002 0.00003 -0.00018 -0.00014 -3.03262 D20 0.50993 0.00001 -0.00002 -0.00031 -0.00033 0.50960 D21 0.03270 0.00003 -0.00005 -0.00009 -0.00014 0.03256 D22 -3.12143 0.00002 -0.00003 -0.00012 -0.00015 -3.12158 D23 3.03273 -0.00001 -0.00002 0.00002 -0.00001 3.03273 D24 -0.12139 -0.00002 -0.00001 -0.00002 -0.00002 -0.12142 D25 -0.45257 -0.00001 0.00003 0.00018 0.00021 -0.45236 D26 1.09351 -0.00016 -0.00004 0.00000 -0.00004 1.09347 D27 2.89926 -0.00008 0.00012 0.00008 0.00019 2.89945 D28 2.83390 0.00002 0.00001 0.00007 0.00008 2.83398 D29 -1.90321 -0.00013 -0.00006 -0.00010 -0.00017 -1.90337 D30 -0.09746 -0.00006 0.00010 -0.00003 0.00007 -0.09739 D31 -0.02327 -0.00001 -0.00006 0.00003 -0.00003 -0.02331 D32 3.12065 -0.00001 0.00000 -0.00004 -0.00004 3.12061 D33 3.13136 0.00000 -0.00008 0.00006 -0.00002 3.13135 D34 -0.00790 0.00000 -0.00002 0.00000 -0.00002 -0.00792 D35 -1.01195 0.00001 0.00006 0.00005 0.00011 -1.01184 D36 1.14037 0.00001 0.00011 0.00008 0.00019 1.14056 D37 3.11534 -0.00001 0.00007 0.00004 0.00011 3.11545 D38 -1.78248 -0.00001 0.00001 -0.00010 -0.00009 -1.78257 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000602 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-1.378434D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3554 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4461 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4598 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0891 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4549 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.3744 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4556 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3773 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3558 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0875 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0816 -DE/DX = 0.0 ! ! R14 R(10,16) 2.3753 -DE/DX = -0.0043 ! ! R15 R(10,19) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0846 -DE/DX = 0.0 ! ! R17 R(11,15) 2.01 -DE/DX = -0.0023 ! ! R18 R(11,18) 1.0844 -DE/DX = 0.0 ! ! R19 R(15,16) 1.46 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8058 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4699 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7243 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.555 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3586 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.076 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5291 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4943 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5922 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.3382 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.6709 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 120.4842 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 121.6218 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.1386 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.2357 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1209 -DE/DX = 0.0 ! ! A17 A(1,6,13) 118.0462 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8328 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.7821 -DE/DX = 0.0 ! ! A20 A(3,10,19) 123.0442 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6472 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.619 -DE/DX = 0.0 ! ! A23 A(4,11,15) 96.8647 -DE/DX = -0.0002 ! ! A24 A(4,11,18) 121.8363 -DE/DX = 0.0 ! ! A25 A(14,11,15) 85.0312 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.5673 -DE/DX = 0.0 ! ! A27 A(15,11,18) 97.6609 -DE/DX = 0.0002 ! ! A28 A(11,15,16) 122.476 -DE/DX = -0.0003 ! ! A29 A(15,16,17) 128.4714 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.233 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9752 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8384 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0467 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2442 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6272 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.8247 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3039 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.6362 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.6318 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4775 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5269 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8734 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -172.7471 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.0406 -DE/DX = -0.0001 ! ! D16 D(10,3,4,11) 0.1668 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.0416 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.0768 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -173.7481 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 29.2167 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.8733 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.8448 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 173.7628 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.9554 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -25.9304 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 62.6532 -DE/DX = -0.0002 ! ! D27 D(3,4,11,18) 166.1152 -DE/DX = -0.0001 ! ! D28 D(5,4,11,14) 162.3705 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -109.0458 -DE/DX = -0.0001 ! ! D30 D(5,4,11,18) -5.5839 -DE/DX = -0.0001 ! ! D31 D(4,5,6,1) -1.3335 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.8002 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.414 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.4524 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -57.9807 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) 65.3385 -DE/DX = 0.0 ! ! D37 D(18,11,15,16) 178.4956 -DE/DX = 0.0 ! ! D38 D(11,15,16,17) -102.1288 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844044 -0.952445 -0.361498 2 6 0 -1.636975 -1.472819 -0.030762 3 6 0 -0.536497 -0.624969 0.417619 4 6 0 -0.776149 0.808449 0.484545 5 6 0 -2.082864 1.309898 0.084875 6 6 0 -3.075979 0.473809 -0.305985 7 1 0 0.917437 -2.208485 0.476346 8 1 0 -3.670589 -1.588713 -0.678297 9 1 0 -1.452296 -2.545411 -0.069726 10 6 0 0.714438 -1.156168 0.622507 11 6 0 0.254581 1.681262 0.754329 12 1 0 -2.234900 2.389089 0.124281 13 1 0 -4.059433 0.843220 -0.586915 14 1 0 1.144837 1.406000 1.309389 15 8 0 1.354470 1.265366 -0.875833 16 16 0 1.832180 -0.081053 -1.176603 17 8 0 3.140116 -0.622286 -0.988523 18 1 0 0.156546 2.749282 0.593957 19 1 0 1.457110 -0.690481 1.259829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355430 0.000000 3 C 2.457445 1.459776 0.000000 4 C 2.844771 2.492137 1.454853 0.000000 5 C 2.428340 2.820585 2.499135 1.455572 0.000000 6 C 1.446055 2.436358 2.860050 2.454820 1.355763 7 H 4.053191 2.706175 2.150558 3.459797 4.640482 8 H 1.090127 2.137363 3.457220 3.934002 3.391938 9 H 2.135330 1.089072 2.182725 3.465944 3.909593 10 C 3.697643 2.460929 1.374406 2.469940 3.767682 11 C 4.216984 3.760662 2.461276 1.377313 2.459620 12 H 3.431163 3.910995 3.472054 2.180864 1.090560 13 H 2.179999 3.397300 3.946612 3.453866 2.139139 14 H 4.925981 4.221620 2.783338 2.174310 3.453509 15 O 4.776059 4.142528 2.970209 2.568840 3.569343 16 S 4.826053 3.909603 2.906548 3.217764 4.342077 17 O 6.025971 4.945837 3.936334 4.421998 5.671423 18 H 4.859960 4.629592 3.449199 2.156090 2.710341 19 H 4.604047 3.442534 2.165197 2.799161 4.232428 6 7 8 9 10 6 C 0.000000 7 H 4.873820 0.000000 8 H 2.178572 4.771510 0.000000 9 H 3.436256 2.455066 2.491276 0.000000 10 C 4.229207 1.081639 4.594306 2.665317 0.000000 11 C 3.697951 3.955602 5.305857 4.632198 2.877474 12 H 2.135612 5.585595 4.304444 4.999939 4.638499 13 H 1.087459 5.934027 2.464518 4.306677 5.315083 14 H 4.614510 3.716205 6.008954 4.925515 2.687333 15 O 4.536537 3.753269 5.782387 4.801017 2.918646 16 S 5.015563 2.845165 5.727286 4.252765 2.375293 17 O 6.348789 3.098737 6.885922 5.062889 2.960466 18 H 4.054244 5.017195 5.923157 5.573385 3.945200 19 H 4.935205 1.791488 5.554858 3.697718 1.083793 11 12 13 14 15 11 C 0.000000 12 H 2.663738 0.000000 13 H 4.594776 2.494880 0.000000 14 H 1.084627 3.713969 5.567505 0.000000 15 O 2.010013 3.891858 5.438017 2.199754 0.000000 16 S 3.053371 4.933056 5.992755 2.977234 1.459971 17 O 4.082913 6.260791 7.358159 3.657251 2.600858 18 H 1.084434 2.463605 4.775145 1.814654 2.407761 19 H 2.706801 4.940057 6.016224 2.120190 2.897745 16 17 18 19 16 S 0.000000 17 O 1.427937 0.000000 18 H 3.735429 4.772149 0.000000 19 H 2.539347 2.809315 3.737222 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 -2.744890 -1.101120 -0.461488 2 6 0 -1.597469 -1.549283 0.103990 3 6 0 -0.596860 -0.628332 0.634630 4 6 0 -0.868015 0.796638 0.522674 5 6 0 -2.102487 1.216313 -0.124351 6 6 0 -3.006488 0.315897 -0.582748 7 1 0 0.855349 -2.152028 1.075468 8 1 0 -3.499618 -1.790421 -0.840467 9 1 0 -1.391058 -2.614339 0.199528 10 6 0 0.614104 -1.097673 1.084381 11 6 0 0.091804 1.723438 0.864405 12 1 0 -2.276858 2.289021 -0.214972 13 1 0 -3.938605 0.625667 -1.049404 14 1 0 0.886654 1.530097 1.576619 15 8 0 1.444303 1.191799 -0.524214 16 16 0 1.986265 -0.160930 -0.613176 17 8 0 3.256339 -0.640009 -0.170009 18 1 0 0.002773 2.768012 0.587028 19 1 0 1.237792 -0.550717 1.781847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0250298 0.6908514 0.5922111 ********************************************************************** 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 -- -1.16904 -1.10131 -1.08086 -1.01699 -0.99068 Alpha occ. eigenvalues -- -0.90430 -0.84836 -0.77543 -0.75044 -0.71702 Alpha occ. eigenvalues -- -0.63590 -0.61258 -0.59214 -0.56527 -0.54660 Alpha occ. eigenvalues -- -0.54077 -0.52997 -0.51793 -0.51305 -0.49668 Alpha occ. eigenvalues -- -0.48080 -0.45734 -0.44689 -0.43566 -0.42893 Alpha occ. eigenvalues -- -0.39961 -0.37777 -0.34464 -0.31069 Alpha virt. eigenvalues -- -0.03630 -0.01653 0.02110 0.03075 0.04144 Alpha virt. eigenvalues -- 0.08880 0.09975 0.14052 0.14175 0.15876 Alpha virt. eigenvalues -- 0.16737 0.18012 0.18562 0.19055 0.20381 Alpha virt. eigenvalues -- 0.20562 0.20890 0.21099 0.21371 0.22088 Alpha virt. eigenvalues -- 0.22281 0.22421 0.23668 0.27438 0.28396 Alpha virt. eigenvalues -- 0.28970 0.29538 0.32633 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.053501 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.262167 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.790383 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162815 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.063465 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226384 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.824250 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859480 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839675 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.551388 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.064312 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858186 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.845734 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855352 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.632272 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.805384 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.629272 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853202 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 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.822778 Mulliken charges: 1 1 C -0.053501 2 C -0.262167 3 C 0.209617 4 C -0.162815 5 C -0.063465 6 C -0.226384 7 H 0.175750 8 H 0.140520 9 H 0.160325 10 C -0.551388 11 C -0.064312 12 H 0.141814 13 H 0.154266 14 H 0.144648 15 O -0.632272 16 S 1.194616 17 O -0.629272 18 H 0.146798 19 H 0.177222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087019 2 C -0.101842 3 C 0.209617 4 C -0.162815 5 C 0.078348 6 C -0.072118 10 C -0.198415 11 C 0.227134 15 O -0.632272 16 S 1.194616 17 O -0.629272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6149 Y= 0.6875 Z= -0.4748 Tot= 2.7452 N-N= 3.375446947576D+02 E-N=-6.036116692844D+02 KE=-3.430988598974D+01 1|1| IMPERIAL COLLEGE-CHWS-135|FOpt|RPM6|ZDO|C8H8O2S1|BT1215|28-Feb-20 18|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-2.8440438928,-0.952444567,-0.361497 6224|C,-1.6369747728,-1.4728185896,-0.0307623571|C,-0.5364974126,-0.62 49686052,0.417619105|C,-0.7761490798,0.8084491363,0.4845445313|C,-2.08 28638532,1.3098977838,0.0848747668|C,-3.0759792563,0.4738091952,-0.305 9854846|H,0.9174372971,-2.2084854872,0.4763458823|H,-3.6705892141,-1.5 887127693,-0.6782972103|H,-1.4522956689,-2.5454105569,-0.0697256587|C, 0.714438022,-1.1561684512,0.6225066136|C,0.2545810263,1.6812619047,0.7 543291319|H,-2.2349004741,2.3890886684,0.1242805881|H,-4.0594330997,0. 843220177,-0.5869154213|H,1.1448368505,1.4060002658,1.3093886084|O,1.3 544698355,1.2653660805,-0.8758332894|S,1.8321795486,-0.0810533263,-1.1 766031381|O,3.1401157273,-0.6222859692,-0.9885234391|H,0.1565455594,2. 7492823622,0.5939569704|H,1.4571098477,-0.6904811721,1.2598293132||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0037459|RMSD=4.464e-009|RMSF=9.1 93e-004|Dipole=-1.0361792,0.3045998,0.0058347|PG=C01 [X(C8H8O2S1)]||@ IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU 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 Wed Feb 28 23:25:52 2018. 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\bt1215\Year 3 TS Lab\Diels-Alder Xylylene Redundant Opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8440438928,-0.952444567,-0.3614976224 C,0,-1.6369747728,-1.4728185896,-0.0307623571 C,0,-0.5364974126,-0.6249686052,0.417619105 C,0,-0.7761490798,0.8084491363,0.4845445313 C,0,-2.0828638532,1.3098977838,0.0848747668 C,0,-3.0759792563,0.4738091952,-0.3059854846 H,0,0.9174372971,-2.2084854872,0.4763458823 H,0,-3.6705892141,-1.5887127693,-0.6782972103 H,0,-1.4522956689,-2.5454105569,-0.0697256587 C,0,0.714438022,-1.1561684512,0.6225066136 C,0,0.2545810263,1.6812619047,0.7543291319 H,0,-2.2349004741,2.3890886684,0.1242805881 H,0,-4.0594330997,0.843220177,-0.5869154213 H,0,1.1448368505,1.4060002658,1.3093886084 O,0,1.3544698355,1.2653660805,-0.8758332894 S,0,1.8321795486,-0.0810533263,-1.1766031381 O,0,3.1401157273,-0.6222859692,-0.9885234391 H,0,0.1565455594,2.7492823622,0.5939569704 H,0,1.4571098477,-0.6904811721,1.2598293132 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3554 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4461 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4598 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4549 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3744 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4556 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3773 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3558 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0816 calculate D2E/DX2 analytically ! ! R14 R(10,16) 2.3753 frozen, calculate D2E/DX2 analyt! ! R15 R(10,19) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0846 calculate D2E/DX2 analytically ! ! R17 R(11,15) 2.01 frozen, calculate D2E/DX2 analyt! ! R18 R(11,18) 1.0844 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.46 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8058 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4699 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7243 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.555 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3586 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.076 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5291 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4943 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5922 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3382 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6709 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4842 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6218 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1386 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2357 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1209 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0462 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8328 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.7821 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.0442 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6472 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.619 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 96.8647 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 121.8363 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 85.0312 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.5673 calculate D2E/DX2 analytically ! ! A27 A(15,11,18) 97.6609 calculate D2E/DX2 analytically ! ! A28 A(11,15,16) 122.476 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.4714 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.233 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9752 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8384 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0467 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2442 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6272 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8247 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3039 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.6362 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.6318 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4775 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5269 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8734 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.7471 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.0406 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.1668 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.0416 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -158.0768 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.7481 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 29.2167 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.8733 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.8448 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 173.7628 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.9554 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -25.9304 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 62.6532 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.1152 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 162.3705 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -109.0458 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.5839 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3335 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.8002 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.414 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4524 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -57.9807 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) 65.3385 calculate D2E/DX2 analytically ! ! D37 D(18,11,15,16) 178.4956 calculate D2E/DX2 analytically ! ! D38 D(11,15,16,17) -102.1288 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 -2.844044 -0.952445 -0.361498 2 6 0 -1.636975 -1.472819 -0.030762 3 6 0 -0.536497 -0.624969 0.417619 4 6 0 -0.776149 0.808449 0.484545 5 6 0 -2.082864 1.309898 0.084875 6 6 0 -3.075979 0.473809 -0.305985 7 1 0 0.917437 -2.208485 0.476346 8 1 0 -3.670589 -1.588713 -0.678297 9 1 0 -1.452296 -2.545411 -0.069726 10 6 0 0.714438 -1.156168 0.622507 11 6 0 0.254581 1.681262 0.754329 12 1 0 -2.234900 2.389089 0.124281 13 1 0 -4.059433 0.843220 -0.586915 14 1 0 1.144837 1.406000 1.309389 15 8 0 1.354470 1.265366 -0.875833 16 16 0 1.832180 -0.081053 -1.176603 17 8 0 3.140116 -0.622286 -0.988523 18 1 0 0.156546 2.749282 0.593957 19 1 0 1.457110 -0.690481 1.259829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355430 0.000000 3 C 2.457445 1.459776 0.000000 4 C 2.844771 2.492137 1.454853 0.000000 5 C 2.428340 2.820585 2.499135 1.455572 0.000000 6 C 1.446055 2.436358 2.860050 2.454820 1.355763 7 H 4.053191 2.706175 2.150558 3.459797 4.640482 8 H 1.090127 2.137363 3.457220 3.934002 3.391938 9 H 2.135330 1.089072 2.182725 3.465944 3.909593 10 C 3.697643 2.460929 1.374406 2.469940 3.767682 11 C 4.216984 3.760662 2.461276 1.377313 2.459620 12 H 3.431163 3.910995 3.472054 2.180864 1.090560 13 H 2.179999 3.397300 3.946612 3.453866 2.139139 14 H 4.925981 4.221620 2.783338 2.174310 3.453509 15 O 4.776059 4.142528 2.970209 2.568840 3.569343 16 S 4.826053 3.909603 2.906548 3.217764 4.342077 17 O 6.025971 4.945837 3.936334 4.421998 5.671423 18 H 4.859960 4.629592 3.449199 2.156090 2.710341 19 H 4.604047 3.442534 2.165197 2.799161 4.232428 6 7 8 9 10 6 C 0.000000 7 H 4.873820 0.000000 8 H 2.178572 4.771510 0.000000 9 H 3.436256 2.455066 2.491276 0.000000 10 C 4.229207 1.081639 4.594306 2.665317 0.000000 11 C 3.697951 3.955602 5.305857 4.632198 2.877474 12 H 2.135612 5.585595 4.304444 4.999939 4.638499 13 H 1.087459 5.934027 2.464518 4.306677 5.315083 14 H 4.614510 3.716205 6.008954 4.925515 2.687333 15 O 4.536537 3.753269 5.782387 4.801017 2.918646 16 S 5.015563 2.845165 5.727286 4.252765 2.375293 17 O 6.348789 3.098737 6.885922 5.062889 2.960466 18 H 4.054244 5.017195 5.923157 5.573385 3.945200 19 H 4.935205 1.791488 5.554858 3.697718 1.083793 11 12 13 14 15 11 C 0.000000 12 H 2.663738 0.000000 13 H 4.594776 2.494880 0.000000 14 H 1.084627 3.713969 5.567505 0.000000 15 O 2.010013 3.891858 5.438017 2.199754 0.000000 16 S 3.053371 4.933056 5.992755 2.977234 1.459971 17 O 4.082913 6.260791 7.358159 3.657251 2.600858 18 H 1.084434 2.463605 4.775145 1.814654 2.407761 19 H 2.706801 4.940057 6.016224 2.120190 2.897745 16 17 18 19 16 S 0.000000 17 O 1.427937 0.000000 18 H 3.735429 4.772149 0.000000 19 H 2.539347 2.809315 3.737222 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 -2.744890 -1.101120 -0.461488 2 6 0 -1.597469 -1.549283 0.103990 3 6 0 -0.596860 -0.628332 0.634630 4 6 0 -0.868015 0.796638 0.522674 5 6 0 -2.102487 1.216313 -0.124351 6 6 0 -3.006488 0.315897 -0.582748 7 1 0 0.855349 -2.152028 1.075468 8 1 0 -3.499618 -1.790421 -0.840467 9 1 0 -1.391058 -2.614339 0.199528 10 6 0 0.614104 -1.097673 1.084381 11 6 0 0.091804 1.723438 0.864405 12 1 0 -2.276858 2.289021 -0.214972 13 1 0 -3.938605 0.625667 -1.049404 14 1 0 0.886654 1.530097 1.576619 15 8 0 1.444303 1.191799 -0.524214 16 16 0 1.986265 -0.160930 -0.613176 17 8 0 3.256339 -0.640009 -0.170009 18 1 0 0.002773 2.768012 0.587028 19 1 0 1.237792 -0.550717 1.781847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0250298 0.6908514 0.5922111 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5446947576 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\bt1215\Year 3 TS Lab\Diels-Alder Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.374589864759E-02 A.U. after 2 cycles NFock= 1 Conv=0.42D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.29D-01 Max=5.26D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.08D-02 Max=6.69D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.83D-02 Max=2.79D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.66D-03 Max=7.34D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.65D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.42D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.29D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.10D-05 Max=3.13D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.68D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.50D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=6.06D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.11D-07 Max=8.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.99D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.18D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 109.32 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 -- -1.16904 -1.10131 -1.08086 -1.01699 -0.99068 Alpha occ. eigenvalues -- -0.90430 -0.84836 -0.77543 -0.75044 -0.71702 Alpha occ. eigenvalues -- -0.63590 -0.61258 -0.59214 -0.56527 -0.54660 Alpha occ. eigenvalues -- -0.54077 -0.52997 -0.51793 -0.51305 -0.49668 Alpha occ. eigenvalues -- -0.48080 -0.45734 -0.44689 -0.43566 -0.42893 Alpha occ. eigenvalues -- -0.39961 -0.37777 -0.34464 -0.31069 Alpha virt. eigenvalues -- -0.03630 -0.01653 0.02110 0.03075 0.04144 Alpha virt. eigenvalues -- 0.08880 0.09975 0.14052 0.14175 0.15876 Alpha virt. eigenvalues -- 0.16737 0.18012 0.18562 0.19055 0.20381 Alpha virt. eigenvalues -- 0.20562 0.20890 0.21099 0.21371 0.22088 Alpha virt. eigenvalues -- 0.22281 0.22421 0.23668 0.27438 0.28396 Alpha virt. eigenvalues -- 0.28970 0.29538 0.32633 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.053501 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.262167 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.790383 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162815 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.063465 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226384 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.824250 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859480 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839675 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.551388 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.064312 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858186 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.845734 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855351 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.632272 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.805384 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.629272 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853202 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 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.822778 Mulliken charges: 1 1 C -0.053501 2 C -0.262167 3 C 0.209617 4 C -0.162815 5 C -0.063465 6 C -0.226384 7 H 0.175750 8 H 0.140520 9 H 0.160325 10 C -0.551388 11 C -0.064312 12 H 0.141814 13 H 0.154266 14 H 0.144649 15 O -0.632272 16 S 1.194616 17 O -0.629272 18 H 0.146798 19 H 0.177222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087019 2 C -0.101842 3 C 0.209617 4 C -0.162815 5 C 0.078348 6 C -0.072118 10 C -0.198415 11 C 0.227134 15 O -0.632272 16 S 1.194616 17 O -0.629272 APT charges: 1 1 C 0.126442 2 C -0.412172 3 C 0.506652 4 C -0.473498 5 C 0.060575 6 C -0.458415 7 H 0.223039 8 H 0.171814 9 H 0.184341 10 C -0.887339 11 C 0.098873 12 H 0.158984 13 H 0.201958 14 H 0.124035 15 O -0.548035 16 S 1.401646 17 O -0.841535 18 H 0.179815 19 H 0.182806 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.298255 2 C -0.227831 3 C 0.506652 4 C -0.473498 5 C 0.219559 6 C -0.256457 10 C -0.481494 11 C 0.402724 15 O -0.548035 16 S 1.401646 17 O -0.841535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6149 Y= 0.6875 Z= -0.4748 Tot= 2.7452 N-N= 3.375446947576D+02 E-N=-6.036116692794D+02 KE=-3.430988598888D+01 Exact polarizability: 163.557 -9.785 116.332 15.399 -0.648 48.062 Approx polarizability: 130.792 -15.355 107.027 16.845 -1.795 38.780 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 --- -431.3568 -0.0918 -0.0252 -0.0092 5.7314 15.5148 Low frequencies --- 23.8974 69.3790 100.8051 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 74.0435986 34.6706256 40.9229017 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 -- -431.3568 69.3451 100.6886 Red. masses -- 8.0205 7.6023 5.2551 Frc consts -- 0.8793 0.0215 0.0314 IR Inten -- 34.3126 3.1025 1.3118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 -0.12 0.05 0.05 -0.21 -0.01 0.21 2 6 0.02 0.02 0.03 -0.05 0.01 -0.13 -0.18 -0.04 0.14 3 6 -0.01 0.04 -0.06 -0.01 -0.03 -0.12 -0.06 -0.06 -0.07 4 6 0.01 -0.07 -0.07 0.00 -0.02 -0.04 0.00 -0.05 -0.11 5 6 0.05 -0.01 0.02 -0.09 0.03 0.15 0.04 -0.03 -0.18 6 6 0.00 -0.02 0.02 -0.16 0.06 0.22 -0.07 -0.01 0.00 7 1 0.15 0.08 -0.25 -0.04 -0.07 -0.19 -0.06 -0.08 -0.17 8 1 0.01 0.00 0.02 -0.15 0.08 0.06 -0.33 0.00 0.41 9 1 0.01 0.02 0.03 -0.02 0.01 -0.27 -0.27 -0.04 0.26 10 6 0.21 0.10 -0.27 -0.02 -0.07 -0.14 -0.04 -0.08 -0.14 11 6 0.34 -0.11 -0.32 0.03 -0.04 -0.11 -0.03 -0.06 -0.01 12 1 0.04 -0.01 0.03 -0.10 0.04 0.25 0.15 -0.02 -0.35 13 1 0.01 0.02 0.04 -0.23 0.09 0.38 -0.05 0.02 -0.02 14 1 -0.06 -0.02 0.16 0.11 -0.06 -0.20 -0.11 -0.09 0.08 15 8 -0.25 0.07 0.26 -0.04 -0.11 -0.23 0.14 0.09 0.15 16 16 -0.11 -0.05 0.11 0.13 -0.06 0.00 0.12 0.10 0.00 17 8 -0.01 0.04 0.02 0.12 0.22 0.35 0.08 -0.01 -0.03 18 1 0.34 -0.12 -0.43 0.02 -0.03 -0.08 0.01 -0.06 0.01 19 1 -0.07 -0.05 0.11 -0.03 -0.12 -0.09 0.00 -0.10 -0.16 4 5 6 A A A Frequencies -- 112.9606 161.1892 217.6118 Red. masses -- 5.5012 12.5223 5.4468 Frc consts -- 0.0414 0.1917 0.1520 IR Inten -- 3.8202 6.5383 51.4124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.05 -0.05 0.09 0.02 -0.01 0.05 2 6 -0.11 -0.02 0.15 0.07 -0.05 0.04 0.02 0.05 0.10 3 6 -0.02 -0.08 0.10 0.10 -0.03 -0.05 0.04 0.10 -0.05 4 6 0.06 -0.06 0.08 0.10 -0.02 -0.01 -0.09 0.08 0.08 5 6 0.17 0.02 -0.08 0.11 -0.04 -0.03 -0.07 0.03 -0.02 6 6 0.17 0.07 -0.17 0.09 -0.05 0.02 0.03 -0.02 -0.11 7 1 -0.07 -0.15 0.00 0.16 -0.03 -0.23 0.18 0.13 -0.41 8 1 -0.05 0.10 0.01 0.01 -0.05 0.17 0.01 -0.05 0.15 9 1 -0.25 -0.03 0.30 0.07 -0.05 0.08 0.01 0.06 0.23 10 6 -0.03 -0.14 0.04 0.12 -0.03 -0.15 0.18 0.13 -0.33 11 6 0.09 -0.11 0.11 0.06 -0.02 0.06 -0.18 0.10 0.22 12 1 0.28 0.03 -0.17 0.12 -0.04 -0.08 -0.10 0.02 -0.06 13 1 0.27 0.13 -0.35 0.10 -0.05 0.01 0.09 -0.07 -0.27 14 1 0.09 -0.16 0.10 0.11 -0.05 0.00 -0.10 0.04 0.12 15 8 -0.19 -0.05 -0.11 0.11 0.22 -0.10 -0.02 -0.13 0.05 16 16 -0.05 0.00 -0.06 -0.11 0.13 -0.17 0.00 -0.13 -0.03 17 8 0.02 0.27 0.05 -0.46 -0.23 0.47 0.05 0.01 0.05 18 1 0.12 -0.09 0.17 0.02 0.00 0.15 -0.19 0.12 0.29 19 1 0.06 -0.17 -0.02 0.18 -0.08 -0.17 0.15 0.06 -0.22 7 8 9 A A A Frequencies -- 243.4012 295.8488 304.9561 Red. masses -- 3.8473 10.7163 9.7116 Frc consts -- 0.1343 0.5526 0.5321 IR Inten -- 14.2161 42.4273 94.9800 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.02 -0.07 0.00 -0.02 -0.03 2 6 -0.12 0.00 0.18 0.00 0.00 0.01 -0.06 -0.03 0.06 3 6 -0.09 0.00 0.13 -0.06 0.03 0.06 0.00 -0.04 -0.01 4 6 -0.08 -0.01 0.11 -0.02 0.03 -0.06 0.06 -0.02 0.02 5 6 -0.12 -0.01 0.19 -0.06 0.00 0.00 -0.01 -0.04 0.09 6 6 0.03 -0.01 -0.12 -0.06 -0.03 0.04 0.04 -0.01 -0.03 7 1 -0.01 0.00 -0.15 -0.10 0.09 0.41 -0.05 -0.17 -0.34 8 1 0.14 -0.01 -0.34 0.10 -0.04 -0.19 -0.01 -0.01 -0.06 9 1 -0.22 0.00 0.38 0.04 0.01 0.00 -0.12 -0.03 0.17 10 6 -0.01 0.00 -0.07 -0.08 0.09 0.15 0.02 -0.14 -0.16 11 6 0.03 -0.01 -0.14 0.07 -0.05 -0.04 -0.03 0.07 -0.06 12 1 -0.24 -0.01 0.43 -0.11 0.00 0.05 -0.06 -0.03 0.20 13 1 0.09 0.00 -0.24 -0.12 -0.05 0.15 0.07 0.01 -0.08 14 1 0.05 0.06 -0.13 -0.06 -0.11 0.11 0.15 0.17 -0.24 15 8 0.04 0.03 -0.01 0.29 0.00 0.38 0.43 0.20 -0.18 16 16 0.10 0.05 -0.05 -0.08 -0.17 -0.30 -0.23 -0.10 0.20 17 8 0.02 -0.08 0.03 0.00 0.30 0.12 0.01 0.20 -0.09 18 1 0.04 -0.05 -0.27 0.23 -0.06 -0.12 -0.16 0.06 -0.09 19 1 0.06 -0.03 -0.11 -0.01 0.26 -0.04 0.01 -0.33 0.02 10 11 12 A A A Frequencies -- 352.2170 421.1466 440.2124 Red. masses -- 2.7768 2.6794 2.5511 Frc consts -- 0.2030 0.2800 0.2913 IR Inten -- 19.2669 5.4032 6.7369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.06 -0.10 -0.05 -0.08 -0.05 0.16 2 6 -0.04 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.02 -0.04 -0.05 0.15 0.02 -0.02 0.06 -0.03 4 6 -0.05 -0.02 -0.02 0.00 0.16 -0.05 -0.06 0.06 0.13 5 6 -0.04 0.01 0.01 -0.05 0.01 -0.07 -0.06 -0.01 0.07 6 6 -0.02 0.00 -0.03 -0.03 -0.10 0.07 0.07 -0.05 -0.14 7 1 0.22 0.28 0.21 -0.35 -0.14 -0.22 -0.12 -0.03 -0.08 8 1 -0.05 0.00 0.00 0.17 -0.14 -0.18 -0.24 -0.07 0.51 9 1 -0.06 -0.03 0.04 0.14 0.06 0.14 0.20 0.03 -0.25 10 6 0.03 0.23 0.02 -0.12 -0.08 -0.06 -0.08 -0.02 0.03 11 6 0.09 -0.21 0.10 0.14 -0.02 0.08 0.09 -0.01 -0.04 12 1 -0.05 0.01 0.05 -0.15 -0.01 -0.14 -0.11 -0.02 0.05 13 1 -0.01 -0.01 -0.06 -0.12 -0.17 0.20 0.25 -0.06 -0.50 14 1 0.07 -0.48 0.06 0.06 -0.30 0.11 0.11 -0.05 -0.07 15 8 0.06 0.05 -0.11 -0.01 0.00 -0.03 0.02 0.01 0.01 16 16 0.00 0.00 0.03 0.00 0.01 0.02 0.01 0.00 -0.01 17 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 0.26 -0.14 0.33 0.36 0.04 0.25 0.15 -0.01 -0.07 19 1 -0.14 0.45 0.02 0.05 -0.32 -0.03 -0.09 -0.12 0.11 13 14 15 A A A Frequencies -- 452.1592 492.3506 559.2436 Red. masses -- 2.8888 4.8355 6.7517 Frc consts -- 0.3480 0.6906 1.2441 IR Inten -- 9.2819 0.3267 1.4812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 0.12 0.16 0.08 -0.25 -0.03 -0.13 2 6 0.02 0.01 -0.07 0.14 0.14 0.05 -0.12 0.33 -0.04 3 6 -0.11 -0.01 0.23 0.17 0.01 0.10 0.15 0.05 0.05 4 6 -0.10 -0.02 0.21 -0.16 -0.07 -0.09 0.16 0.01 0.06 5 6 0.07 -0.02 -0.13 -0.17 0.06 -0.07 0.02 -0.35 0.01 6 6 -0.06 0.00 0.07 -0.17 0.09 -0.11 -0.24 -0.08 -0.12 7 1 0.12 0.06 -0.27 -0.02 -0.19 -0.07 0.13 -0.01 0.12 8 1 0.08 0.00 -0.20 0.18 0.02 0.17 -0.10 -0.22 -0.05 9 1 0.19 0.01 -0.43 0.05 0.12 -0.01 -0.13 0.31 0.02 10 6 0.03 0.04 -0.06 0.14 -0.15 0.08 0.14 -0.01 0.09 11 6 0.00 -0.03 -0.02 -0.08 -0.20 -0.05 0.12 0.08 0.09 12 1 0.29 -0.02 -0.53 -0.09 0.08 0.00 0.01 -0.33 0.04 13 1 -0.05 0.02 0.08 -0.18 -0.07 -0.16 -0.17 0.17 -0.06 14 1 -0.03 0.06 0.03 -0.15 -0.41 -0.01 0.14 0.10 0.08 15 8 0.05 0.02 -0.04 0.03 0.02 -0.01 -0.01 0.01 -0.01 16 16 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 17 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.08 -0.08 -0.26 0.10 -0.17 0.05 0.06 0.09 0.14 19 1 0.03 -0.03 0.00 0.27 -0.37 0.12 0.14 -0.01 0.10 16 17 18 A A A Frequencies -- 711.4377 726.2980 750.2950 Red. masses -- 2.6495 1.1256 1.1015 Frc consts -- 0.7901 0.3498 0.3653 IR Inten -- 4.3831 25.5623 4.1776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 0.01 3 6 -0.11 -0.02 0.24 -0.02 0.00 0.03 -0.02 0.00 0.04 4 6 0.11 -0.01 -0.22 0.02 -0.01 -0.04 0.02 0.00 -0.04 5 6 -0.01 -0.01 0.04 0.02 0.00 -0.01 0.00 0.00 0.00 6 6 0.03 0.00 -0.05 0.02 0.00 -0.02 -0.01 0.00 0.00 7 1 -0.08 -0.01 0.07 0.23 0.08 -0.49 0.19 0.07 -0.41 8 1 -0.01 0.01 -0.02 -0.10 0.00 0.18 0.02 0.01 -0.05 9 1 0.26 -0.01 -0.59 -0.07 0.00 0.14 0.01 -0.01 -0.04 10 6 0.02 0.02 -0.06 0.00 0.02 0.04 0.00 0.02 0.03 11 6 -0.02 0.03 0.03 -0.02 0.01 0.04 0.01 0.00 -0.04 12 1 -0.17 0.00 0.37 -0.12 0.00 0.25 0.03 0.00 -0.06 13 1 0.08 0.02 -0.15 -0.08 0.01 0.19 0.02 0.00 -0.06 14 1 -0.10 -0.05 0.11 -0.25 0.06 0.31 0.31 -0.09 -0.39 15 8 -0.01 -0.01 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.03 16 16 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.05 0.12 0.20 -0.06 -0.30 -0.32 0.11 0.49 19 1 0.27 0.06 -0.31 -0.24 -0.16 0.37 -0.20 -0.14 0.32 19 20 21 A A A Frequencies -- 813.5848 823.2378 848.3812 Red. masses -- 1.2868 5.3664 3.0420 Frc consts -- 0.5019 2.1428 1.2900 IR Inten -- 43.2499 4.4850 71.5149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 -0.22 -0.21 -0.13 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.09 0.19 -0.06 0.04 0.09 0.03 3 6 0.03 0.00 -0.06 0.10 0.04 0.06 -0.06 0.08 -0.02 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.02 -0.11 -0.01 5 6 -0.03 0.02 0.06 0.03 0.22 0.00 0.08 -0.07 0.03 6 6 -0.01 -0.01 0.07 0.29 -0.09 0.13 0.04 -0.01 0.00 7 1 0.07 0.01 -0.09 -0.02 -0.06 0.04 -0.53 -0.07 0.19 8 1 0.21 0.00 -0.47 -0.33 -0.11 -0.01 0.05 -0.04 0.10 9 1 0.11 0.01 -0.22 0.01 0.21 0.11 0.12 0.10 0.02 10 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.07 0.06 -0.02 11 6 -0.02 0.01 0.02 -0.11 -0.09 -0.08 -0.06 -0.06 0.01 12 1 0.13 0.01 -0.28 -0.12 0.18 -0.01 0.10 -0.05 0.14 13 1 0.29 0.01 -0.52 0.21 0.02 0.28 0.01 0.07 0.13 14 1 -0.20 0.00 0.22 -0.09 -0.26 -0.14 -0.17 0.15 0.17 15 8 0.00 0.02 -0.01 0.00 -0.01 0.01 -0.06 0.21 -0.04 16 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.07 -0.04 17 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.13 -0.06 0.03 18 1 0.12 -0.02 -0.13 -0.08 -0.06 0.08 -0.50 -0.05 0.16 19 1 -0.14 -0.07 0.21 0.33 -0.17 0.00 -0.10 -0.20 0.18 22 23 24 A A A Frequencies -- 882.1949 897.1403 945.3662 Red. masses -- 4.5316 1.5044 1.5301 Frc consts -- 2.0779 0.7134 0.8057 IR Inten -- 41.1898 4.8853 6.4002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.04 0.03 0.00 -0.06 0.04 0.02 -0.01 2 6 -0.07 -0.18 -0.03 0.05 -0.02 -0.11 0.03 0.09 0.03 3 6 0.03 -0.10 0.05 -0.03 0.00 0.08 -0.03 -0.02 0.02 4 6 -0.02 0.12 0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 -0.12 0.14 -0.07 -0.03 -0.01 0.08 0.03 -0.04 0.05 6 6 -0.04 0.00 -0.05 -0.04 0.00 0.07 0.04 -0.02 0.00 7 1 0.28 -0.08 0.32 -0.09 -0.01 -0.03 0.41 0.04 0.18 8 1 -0.20 0.09 0.03 -0.18 0.02 0.32 0.02 -0.06 0.18 9 1 -0.16 -0.20 -0.15 -0.30 -0.03 0.55 0.08 0.09 -0.03 10 6 0.15 -0.12 0.06 0.01 0.02 0.00 -0.05 -0.11 -0.06 11 6 0.09 0.17 0.03 -0.01 0.02 0.00 -0.06 0.05 -0.06 12 1 -0.25 0.11 -0.09 0.23 -0.01 -0.41 0.11 -0.04 -0.13 13 1 -0.19 -0.14 0.13 0.18 0.02 -0.34 0.00 0.03 0.11 14 1 -0.03 0.00 0.14 -0.07 -0.06 0.06 -0.19 -0.39 0.02 15 8 -0.08 0.22 -0.02 -0.01 0.01 0.00 0.00 0.01 0.00 16 16 -0.01 -0.07 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.14 -0.07 0.04 0.01 -0.01 0.00 0.01 0.00 0.00 18 1 0.20 0.24 0.31 0.05 0.03 0.06 0.25 0.11 0.19 19 1 -0.03 -0.02 0.15 0.16 -0.05 -0.09 -0.44 0.40 -0.05 25 26 27 A A A Frequencies -- 956.4232 962.6677 985.4058 Red. masses -- 1.5410 1.5170 1.6796 Frc consts -- 0.8305 0.8283 0.9609 IR Inten -- 3.0134 1.2627 3.6497 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.04 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.02 0.07 -0.08 0.09 -0.05 -0.09 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.06 -0.02 0.00 0.06 -0.06 0.00 0.12 7 1 0.32 0.03 0.12 -0.05 -0.01 -0.02 -0.07 -0.01 0.03 8 1 0.10 -0.11 -0.03 0.15 0.05 -0.35 -0.30 0.02 0.57 9 1 -0.04 0.08 0.25 -0.19 -0.03 0.30 0.18 -0.01 -0.38 10 6 -0.03 -0.08 -0.04 0.00 0.01 0.01 0.01 0.01 0.00 11 6 0.05 -0.06 0.06 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 -0.22 0.05 0.21 -0.22 -0.04 0.54 -0.13 -0.01 0.27 13 1 0.11 -0.14 -0.30 0.17 0.08 -0.26 0.22 0.02 -0.43 14 1 0.21 0.41 -0.03 -0.11 -0.34 -0.05 -0.01 -0.05 -0.02 15 8 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 18 1 -0.32 -0.12 -0.18 0.23 0.10 0.18 0.04 0.01 0.02 19 1 -0.26 0.29 -0.08 0.09 -0.03 -0.05 -0.01 -0.06 0.07 28 29 30 A A A Frequencies -- 1033.0251 1065.3345 1107.9517 Red. masses -- 1.3761 1.2862 1.7803 Frc consts -- 0.8652 0.8601 1.2876 IR Inten -- 118.9183 25.0757 3.9342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.05 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 -0.01 0.05 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.32 -0.10 0.55 0.08 0.02 -0.09 -0.05 0.00 -0.05 8 1 0.00 0.02 -0.04 0.00 -0.01 0.00 -0.06 0.28 -0.03 9 1 -0.07 -0.02 0.08 0.01 0.00 0.01 -0.54 -0.06 -0.28 10 6 0.08 0.01 -0.09 -0.01 -0.01 0.02 0.00 0.02 0.01 11 6 0.01 0.02 0.01 0.08 -0.01 -0.08 0.01 -0.01 0.01 12 1 -0.03 0.01 0.01 -0.03 0.01 0.02 -0.50 -0.16 -0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.03 -0.33 0.01 14 1 -0.03 0.01 0.05 -0.46 0.17 0.56 0.02 0.05 0.00 15 8 0.03 -0.05 -0.01 0.03 -0.03 -0.02 0.00 0.00 0.00 16 16 0.02 0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 17 8 -0.06 0.02 -0.02 -0.05 0.02 -0.02 -0.01 0.00 0.00 18 1 -0.03 0.03 0.07 -0.38 0.10 0.48 -0.05 -0.02 -0.02 19 1 -0.44 -0.21 0.55 0.08 0.05 -0.11 0.06 -0.02 -0.02 31 32 33 A A A Frequencies -- 1167.3323 1173.1942 1194.4502 Red. masses -- 1.4496 6.9475 1.0594 Frc consts -- 1.1638 5.6340 0.8905 IR Inten -- 26.8476 263.8455 2.2042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 -0.01 0.03 0.00 -0.02 0.01 -0.01 3 6 0.02 0.08 0.02 -0.02 -0.05 -0.02 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 0.02 -0.05 -0.01 0.03 -0.03 0.01 5 6 0.01 -0.07 0.01 0.00 0.05 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.18 0.01 0.06 -0.09 0.00 -0.21 0.02 0.00 0.00 8 1 -0.33 0.46 -0.16 0.23 -0.34 0.12 -0.35 0.49 -0.17 9 1 0.29 0.01 0.15 -0.18 -0.02 -0.10 0.24 0.07 0.12 10 6 0.01 -0.05 0.00 -0.01 0.02 0.03 -0.01 0.00 0.00 11 6 0.00 -0.04 0.02 -0.04 0.06 0.06 -0.01 0.00 0.00 12 1 -0.28 -0.12 -0.15 0.24 0.10 0.13 0.27 0.04 0.14 13 1 0.14 0.53 0.08 -0.08 -0.31 -0.04 -0.16 -0.63 -0.08 14 1 0.04 0.04 -0.03 0.20 -0.10 -0.24 -0.01 -0.04 -0.01 15 8 -0.01 0.03 0.00 -0.08 0.21 0.01 0.00 0.00 0.00 16 16 0.03 -0.02 0.01 0.22 -0.18 0.05 0.00 0.00 0.00 17 8 -0.05 0.02 -0.02 -0.36 0.14 -0.12 0.00 0.00 0.00 18 1 -0.15 -0.07 -0.09 0.24 0.02 -0.14 0.03 0.00 0.00 19 1 -0.03 0.06 -0.02 0.11 0.07 -0.15 -0.03 0.03 -0.01 34 35 36 A A A Frequencies -- 1272.1740 1302.8723 1320.9482 Red. masses -- 1.3177 1.1478 1.2016 Frc consts -- 1.2565 1.1480 1.2353 IR Inten -- 0.9718 27.5379 24.7788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.00 0.04 0.00 0.01 0.02 0.01 2 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 3 6 -0.05 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.03 -0.03 0.05 -0.02 -0.05 -0.03 -0.02 5 6 0.01 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 7 1 -0.04 0.01 0.00 0.58 0.14 0.37 0.10 0.03 0.07 8 1 0.06 -0.06 0.03 0.12 -0.14 0.06 -0.07 0.14 -0.04 9 1 0.61 0.17 0.31 0.05 0.01 0.03 0.08 0.05 0.04 10 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.01 0.00 11 6 0.00 0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 12 1 -0.56 -0.09 -0.29 0.13 0.00 0.06 0.21 0.04 0.11 13 1 -0.04 -0.09 -0.02 -0.03 -0.15 -0.01 0.08 0.21 0.04 14 1 -0.01 -0.07 -0.01 -0.02 -0.10 -0.01 0.13 0.61 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.13 0.34 19 1 0.11 -0.14 0.01 0.32 -0.51 0.09 0.10 -0.16 0.01 37 38 39 A A A Frequencies -- 1361.5366 1381.5837 1452.2653 Red. masses -- 1.9670 1.9897 6.4403 Frc consts -- 2.1484 2.2376 8.0029 IR Inten -- 7.3961 19.4603 11.9222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.02 0.19 0.01 2 6 -0.09 -0.10 -0.05 -0.05 -0.01 -0.03 -0.19 -0.14 -0.10 3 6 0.04 0.10 0.03 -0.05 -0.09 -0.02 0.13 0.33 0.07 4 6 -0.07 0.07 -0.05 -0.08 0.07 -0.04 0.24 -0.27 0.12 5 6 0.10 -0.06 0.05 -0.04 -0.02 -0.02 -0.23 0.06 -0.12 6 6 0.03 0.07 0.02 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 -0.10 -0.07 -0.09 -0.25 -0.10 -0.17 0.21 0.09 0.10 8 1 0.27 -0.38 0.13 0.14 -0.10 0.07 0.29 -0.25 0.14 9 1 0.19 -0.01 0.09 0.45 0.12 0.22 0.10 -0.01 0.05 10 6 0.06 -0.04 0.02 0.08 -0.02 0.05 -0.06 -0.01 -0.03 11 6 -0.05 -0.08 -0.02 0.06 0.05 0.04 -0.05 0.00 -0.03 12 1 -0.14 -0.09 -0.07 0.48 0.08 0.24 0.05 0.05 0.03 13 1 -0.09 -0.43 -0.05 0.09 0.12 0.05 0.18 0.39 0.09 14 1 0.07 0.44 -0.02 0.01 -0.19 0.01 -0.03 -0.11 -0.01 15 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 0.02 0.20 -0.29 -0.02 -0.17 0.21 0.01 0.08 19 1 -0.13 0.22 -0.01 -0.04 0.19 -0.04 -0.06 0.02 0.01 40 41 42 A A A Frequencies -- 1553.6707 1636.8704 1647.8044 Red. masses -- 7.8867 9.6043 9.8695 Frc consts -- 11.2167 15.1617 15.7891 IR Inten -- 137.8395 108.3368 34.3003 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.05 0.02 -0.05 0.01 0.34 -0.25 0.17 2 6 -0.15 0.04 -0.07 -0.10 0.00 -0.05 -0.30 0.15 -0.15 3 6 0.25 -0.27 0.10 0.42 -0.12 0.18 -0.29 0.06 -0.12 4 6 0.25 0.41 0.09 -0.37 -0.22 -0.15 -0.01 -0.04 0.00 5 6 -0.14 -0.08 -0.06 -0.09 -0.13 -0.05 -0.24 -0.24 -0.12 6 6 0.06 0.05 0.03 0.14 0.19 0.07 0.19 0.34 0.10 7 1 -0.16 0.08 0.04 0.00 0.16 0.04 -0.01 -0.12 -0.04 8 1 0.07 -0.01 0.03 0.09 -0.11 0.04 0.18 0.04 0.09 9 1 0.23 0.10 0.10 0.11 0.05 0.05 -0.10 0.16 -0.04 10 6 -0.16 0.13 -0.12 -0.30 0.12 -0.14 0.23 -0.08 0.10 11 6 -0.15 -0.24 -0.12 0.25 0.24 0.11 0.03 0.03 0.02 12 1 0.26 0.02 0.11 -0.06 -0.11 -0.02 0.00 -0.17 0.01 13 1 0.07 0.09 0.03 0.08 -0.08 0.05 0.16 0.11 0.08 14 1 -0.24 0.08 0.06 0.18 -0.07 0.08 0.03 0.00 0.01 15 8 -0.05 0.06 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 16 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.17 0.03 -0.09 0.15 -0.08 0.02 0.02 -0.01 19 1 -0.13 -0.17 0.14 -0.15 -0.13 -0.03 0.12 0.09 0.05 43 44 45 A A A Frequencies -- 1729.8035 2706.2375 2712.5894 Red. masses -- 9.6229 1.0965 1.0941 Frc consts -- 16.9648 4.7314 4.7432 IR Inten -- 54.6600 36.7991 59.7888 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.15 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.40 0.08 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.34 0.23 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.27 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.01 -0.02 0.00 0.16 -0.53 0.02 8 1 -0.01 0.27 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 9 1 0.04 0.18 0.02 0.00 0.01 0.00 -0.01 0.05 -0.01 10 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.03 0.07 0.04 11 6 0.01 0.02 0.01 -0.05 0.05 -0.05 0.00 0.00 0.00 12 1 -0.11 0.14 -0.05 -0.01 0.05 0.00 0.00 0.01 0.00 13 1 -0.08 0.25 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.58 -0.10 0.52 -0.02 0.00 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.00 0.02 -0.59 0.13 0.00 0.03 -0.01 19 1 -0.02 0.01 0.01 -0.02 -0.02 -0.02 -0.50 -0.38 -0.54 46 47 48 A A A Frequencies -- 2744.2891 2747.1685 2757.0318 Red. masses -- 1.0704 1.0698 1.0699 Frc consts -- 4.7496 4.7569 4.7914 IR Inten -- 58.7038 47.3269 38.9787 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.01 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.05 0.01 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 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.01 0.02 0.00 0.00 -0.01 0.00 0.02 -0.10 0.00 8 1 -0.35 -0.32 -0.18 0.47 0.42 0.24 0.22 0.19 0.11 9 1 -0.07 0.34 -0.03 0.07 -0.34 0.03 -0.14 0.72 -0.07 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 0.01 0.02 0.01 12 1 -0.11 0.68 -0.06 -0.10 0.62 -0.05 -0.01 0.09 -0.01 13 1 0.31 -0.10 0.16 0.05 -0.02 0.03 -0.41 0.13 -0.20 14 1 -0.04 0.01 -0.03 -0.05 0.01 -0.04 -0.15 0.04 -0.13 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.01 -0.04 0.01 0.02 -0.25 0.06 19 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.05 0.07 49 50 51 A A A Frequencies -- 2758.4371 2766.0707 2777.9204 Red. masses -- 1.0562 1.0768 1.0541 Frc consts -- 4.7350 4.8541 4.7928 IR Inten -- 242.4852 201.2851 129.2861 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.02 0.00 0.01 -0.02 0.00 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 0.03 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 -0.05 0.02 -0.03 -0.01 0.00 0.00 7 1 0.02 -0.07 0.00 0.04 -0.16 0.00 -0.19 0.78 0.01 8 1 -0.16 -0.14 -0.08 0.24 0.22 0.12 0.07 0.06 0.03 9 1 0.06 -0.31 0.03 -0.05 0.28 -0.02 -0.03 0.15 -0.01 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 0.03 0.05 0.01 0.00 0.01 0.00 0.00 0.01 0.00 12 1 0.01 -0.04 0.00 0.05 -0.30 0.02 0.01 -0.06 0.01 13 1 -0.01 0.00 0.00 0.68 -0.22 0.34 0.08 -0.03 0.04 14 1 -0.41 0.11 -0.37 -0.07 0.02 -0.07 -0.07 0.02 -0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 -0.70 0.18 0.01 -0.13 0.03 0.01 -0.12 0.03 19 1 0.01 0.02 0.02 0.07 0.06 0.08 -0.31 -0.28 -0.34 ------------------- - 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 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 891.217132612.343523047.46245 X 0.99982 0.00205 0.01911 Y -0.00214 0.99999 0.00487 Z -0.01910 -0.00491 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09719 0.03316 0.02842 Rotational constants (GHZ): 2.02503 0.69085 0.59221 1 imaginary frequencies ignored. Zero-point vibrational energy 346296.9 (Joules/Mol) 82.76695 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 99.77 144.87 162.52 231.92 313.09 (Kelvin) 350.20 425.66 438.76 506.76 605.94 633.37 650.56 708.38 804.63 1023.60 1044.98 1079.51 1170.57 1184.45 1220.63 1269.28 1290.78 1360.17 1376.08 1385.06 1417.78 1486.29 1532.78 1594.09 1679.53 1687.96 1718.55 1830.37 1874.54 1900.55 1958.95 1987.79 2089.48 2235.38 2355.09 2370.82 2488.80 3893.67 3902.81 3948.41 3952.56 3966.75 3968.77 3979.75 3996.80 Zero-point correction= 0.131898 (Hartree/Particle) Thermal correction to Energy= 0.142065 Thermal correction to Enthalpy= 0.143009 Thermal correction to Gibbs Free Energy= 0.095952 Sum of electronic and zero-point Energies= 0.128152 Sum of electronic and thermal Energies= 0.138319 Sum of electronic and thermal Enthalpies= 0.139263 Sum of electronic and thermal Free Energies= 0.092206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.147 38.156 99.040 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.340 Vibrational 87.370 32.194 27.435 Vibration 1 0.598 1.969 4.172 Vibration 2 0.604 1.949 3.441 Vibration 3 0.607 1.939 3.217 Vibration 4 0.622 1.890 2.536 Vibration 5 0.646 1.814 1.979 Vibration 6 0.659 1.774 1.778 Vibration 7 0.690 1.681 1.440 Vibration 8 0.696 1.664 1.390 Vibration 9 0.729 1.571 1.156 Vibration 10 0.784 1.424 0.888 Vibration 11 0.800 1.382 0.826 Vibration 12 0.811 1.356 0.789 Vibration 13 0.848 1.267 0.678 Vibration 14 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.733040D-44 -44.134872 -101.624299 Total V=0 0.341705D+17 16.533652 38.070140 Vib (Bot) 0.898030D-58 -58.046709 -133.657487 Vib (Bot) 1 0.297441D+01 0.473401 1.090047 Vib (Bot) 2 0.203797D+01 0.309198 0.711954 Vib (Bot) 3 0.181197D+01 0.258151 0.594415 Vib (Bot) 4 0.125375D+01 0.098212 0.226141 Vib (Bot) 5 0.909881D+00 -0.041015 -0.094441 Vib (Bot) 6 0.804331D+00 -0.094565 -0.217744 Vib (Bot) 7 0.644311D+00 -0.190904 -0.439573 Vib (Bot) 8 0.621870D+00 -0.206301 -0.475025 Vib (Bot) 9 0.523068D+00 -0.281442 -0.648043 Vib (Bot) 10 0.416566D+00 -0.380316 -0.875710 Vib (Bot) 11 0.392633D+00 -0.406013 -0.934880 Vib (Bot) 12 0.378598D+00 -0.421822 -0.971281 Vib (Bot) 13 0.336073D+00 -0.473567 -1.090428 Vib (Bot) 14 0.278120D+00 -0.555768 -1.279702 Vib (V=0) 0.418615D+03 2.621815 6.036952 Vib (V=0) 1 0.351615D+01 0.546067 1.257366 Vib (V=0) 2 0.259841D+01 0.414707 0.954899 Vib (V=0) 3 0.237969D+01 0.376521 0.866971 Vib (V=0) 4 0.184978D+01 0.267119 0.615065 Vib (V=0) 5 0.153821D+01 0.187016 0.430621 Vib (V=0) 6 0.144707D+01 0.160491 0.369543 Vib (V=0) 7 0.131556D+01 0.119110 0.274262 Vib (V=0) 8 0.129795D+01 0.113257 0.260785 Vib (V=0) 9 0.122360D+01 0.087640 0.201799 Vib (V=0) 10 0.115079D+01 0.060996 0.140449 Vib (V=0) 11 0.113574D+01 0.055278 0.127281 Vib (V=0) 12 0.112717D+01 0.051988 0.119706 Vib (V=0) 13 0.110245D+01 0.042359 0.097534 Vib (V=0) 14 0.107215D+01 0.030254 0.069662 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.953504D+06 5.979323 13.767899 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016238 -0.000024050 0.000005857 2 6 -0.000006798 0.000014424 -0.000010717 3 6 0.000002897 0.000013908 0.000008280 4 6 0.000013474 -0.000013706 -0.000012719 5 6 -0.000004800 -0.000020686 -0.000005606 6 6 0.000010096 0.000026826 0.000007117 7 1 0.000003054 0.000015085 0.000007160 8 1 -0.000001319 0.000006568 -0.000001958 9 1 0.000001891 0.000002076 0.000003582 10 6 0.002036208 0.001972500 -0.003340372 11 6 0.001182243 -0.000446968 -0.001769045 12 1 0.000001979 0.000000862 0.000003488 13 1 -0.000001254 -0.000006733 -0.000000380 14 1 0.000007025 0.000002704 -0.000006503 15 8 -0.001186552 0.000453065 0.001776837 16 16 -0.002093337 -0.002003304 0.003329130 17 8 0.000015868 0.000005187 0.000002660 18 1 -0.000003786 -0.000000692 0.000007710 19 1 0.000006872 0.000002934 -0.000004523 ------------------------------------------------------------------- Cartesian Forces: Max 0.003340372 RMS 0.000919335 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004298271 RMS 0.000523781 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 --- 0.00582 0.00746 0.00886 0.01111 0.01689 Eigenvalues --- 0.01937 0.02214 0.02299 0.02475 0.02709 Eigenvalues --- 0.03037 0.03094 0.04020 0.04180 0.04885 Eigenvalues --- 0.06395 0.07063 0.08319 0.08874 0.10279 Eigenvalues --- 0.10766 0.10946 0.11150 0.11231 0.12790 Eigenvalues --- 0.14448 0.14835 0.15041 0.16476 0.20521 Eigenvalues --- 0.25185 0.26236 0.26286 0.26470 0.27134 Eigenvalues --- 0.27450 0.27718 0.27965 0.28058 0.35066 Eigenvalues --- 0.40653 0.41514 0.44254 0.45557 0.51610 Eigenvalues --- 0.63653 0.65612 0.67902 0.716851000.00000 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 --- 1000.000001000.00000 Angle between quadratic step and forces= 58.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018030 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 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 2.56139 -0.00001 0.00000 -0.00004 -0.00004 2.56135 R2 2.73265 0.00002 0.00000 0.00005 0.00005 2.73270 R3 2.06004 0.00000 0.00000 -0.00001 -0.00001 2.06003 R4 2.75858 -0.00001 0.00000 0.00001 0.00001 2.75858 R5 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R6 2.74927 -0.00006 0.00000 -0.00005 -0.00005 2.74923 R7 2.59725 -0.00001 0.00000 -0.00005 -0.00005 2.59720 R8 2.75063 -0.00002 0.00000 0.00001 0.00001 2.75064 R9 2.60274 -0.00005 0.00000 -0.00002 -0.00002 2.60272 R10 2.56202 -0.00001 0.00000 -0.00004 -0.00004 2.56198 R11 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 R12 2.05500 0.00000 0.00000 -0.00001 -0.00001 2.05499 R13 2.04400 -0.00002 0.00000 -0.00006 -0.00006 2.04394 R14 4.48865 -0.00430 0.00000 0.00000 0.00000 4.48865 R15 2.04807 0.00000 0.00000 0.00003 0.00003 2.04811 R16 2.04965 0.00000 0.00000 0.00001 0.00001 2.04966 R17 3.79838 -0.00226 0.00000 0.00000 0.00000 3.79838 R18 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R19 2.75894 0.00001 0.00000 0.00004 0.00004 2.75898 R20 2.69841 0.00001 0.00000 0.00006 0.00006 2.69847 A1 2.10846 0.00000 0.00000 -0.00002 -0.00002 2.10844 A2 2.12005 0.00001 0.00000 0.00009 0.00009 2.12014 A3 2.05468 -0.00001 0.00000 -0.00006 -0.00006 2.05461 A4 2.12154 -0.00001 0.00000 0.00001 0.00001 2.12155 A5 2.11811 0.00001 0.00000 0.00003 0.00003 2.11813 A6 2.04336 0.00000 0.00000 -0.00004 -0.00004 2.04332 A7 2.05127 0.00001 0.00000 0.00002 0.00002 2.05129 A8 2.10302 0.00004 0.00000 -0.00005 -0.00005 2.10297 A9 2.12218 -0.00006 0.00000 0.00003 0.00003 2.12221 A10 2.06539 0.00002 0.00000 -0.00003 -0.00003 2.06537 A11 2.10610 -0.00012 0.00000 0.00008 0.00008 2.10619 A12 2.10285 0.00010 0.00000 -0.00004 -0.00004 2.10281 A13 2.12270 -0.00001 0.00000 0.00003 0.00003 2.12273 A14 2.04445 0.00000 0.00000 -0.00005 -0.00005 2.04441 A15 2.11596 0.00001 0.00000 0.00002 0.00002 2.11598 A16 2.09650 0.00000 0.00000 -0.00001 -0.00001 2.09650 A17 2.06030 -0.00001 0.00000 -0.00007 -0.00007 2.06022 A18 2.12638 0.00001 0.00000 0.00008 0.00008 2.12647 A19 2.12550 0.00001 0.00000 0.00012 0.00012 2.12562 A20 2.14753 0.00000 0.00000 0.00000 0.00000 2.14753 A21 1.94861 -0.00001 0.00000 -0.00008 -0.00008 1.94853 A22 2.15756 0.00000 0.00000 0.00009 0.00009 2.15765 A23 1.69061 -0.00022 0.00000 -0.00010 -0.00010 1.69051 A24 2.12644 0.00002 0.00000 -0.00003 -0.00003 2.12642 A25 1.48408 0.00000 0.00000 -0.00022 -0.00022 1.48385 A26 1.98212 -0.00001 0.00000 -0.00006 -0.00006 1.98206 A27 1.70450 0.00018 0.00000 0.00031 0.00031 1.70481 A28 2.13761 -0.00028 0.00000 0.00002 0.00002 2.13763 A29 2.24225 -0.00003 0.00000 -0.00031 -0.00031 2.24194 D1 0.02152 0.00001 0.00000 -0.00004 -0.00004 0.02148 D2 -3.14116 0.00002 0.00000 -0.00010 -0.00010 -3.14126 D3 -3.12132 0.00000 0.00000 -0.00006 -0.00006 -3.12138 D4 -0.00081 0.00001 0.00000 -0.00012 -0.00012 -0.00094 D5 -0.00426 -0.00001 0.00000 0.00012 0.00012 -0.00414 D6 3.13509 -0.00001 0.00000 0.00013 0.00013 3.13521 D7 3.13853 0.00000 0.00000 0.00014 0.00014 3.13868 D8 -0.00530 0.00000 0.00000 0.00015 0.00015 -0.00515 D9 -0.01110 0.00000 0.00000 -0.00016 -0.00016 -0.01126 D10 -3.03045 0.00004 0.00000 -0.00013 -0.00013 -3.03058 D11 -3.13247 0.00000 0.00000 -0.00010 -0.00010 -3.13257 D12 0.13137 0.00003 0.00000 -0.00007 -0.00007 0.13130 D13 -0.01524 -0.00002 0.00000 0.00027 0.00027 -0.01497 D14 -3.01501 -0.00001 0.00000 0.00013 0.00013 -3.01488 D15 3.00267 -0.00005 0.00000 0.00024 0.00024 3.00291 D16 0.00291 -0.00004 0.00000 0.00010 0.00010 0.00301 D17 -0.01818 -0.00002 0.00000 -0.00021 -0.00021 -0.01839 D18 -2.75896 -0.00002 0.00000 -0.00032 -0.00032 -2.75928 D19 -3.03248 0.00002 0.00000 -0.00018 -0.00018 -3.03266 D20 0.50993 0.00001 0.00000 -0.00029 -0.00029 0.50964 D21 0.03270 0.00003 0.00000 -0.00020 -0.00020 0.03250 D22 -3.12143 0.00002 0.00000 -0.00024 -0.00024 -3.12167 D23 3.03273 -0.00001 0.00000 -0.00005 -0.00005 3.03268 D24 -0.12139 -0.00002 0.00000 -0.00009 -0.00009 -0.12148 D25 -0.45257 -0.00001 0.00000 0.00030 0.00030 -0.45228 D26 1.09351 -0.00016 0.00000 -0.00003 -0.00003 1.09347 D27 2.89926 -0.00008 0.00000 0.00027 0.00027 2.89952 D28 2.83390 0.00002 0.00000 0.00015 0.00015 2.83405 D29 -1.90321 -0.00013 0.00000 -0.00018 -0.00018 -1.90339 D30 -0.09746 -0.00006 0.00000 0.00012 0.00012 -0.09734 D31 -0.02327 -0.00001 0.00000 0.00000 0.00000 -0.02327 D32 3.12065 -0.00001 0.00000 -0.00001 -0.00001 3.12065 D33 3.13136 0.00000 0.00000 0.00004 0.00004 3.13141 D34 -0.00790 0.00000 0.00000 0.00004 0.00004 -0.00786 D35 -1.01195 0.00001 0.00000 -0.00001 -0.00001 -1.01196 D36 1.14037 0.00001 0.00000 0.00007 0.00007 1.14044 D37 3.11534 -0.00001 0.00000 -0.00003 -0.00003 3.11531 D38 -1.78248 -0.00001 0.00000 0.00002 0.00002 -1.78247 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000630 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-1.990434D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3554 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4461 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4598 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0891 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4549 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.3744 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4556 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3773 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3558 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0875 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0816 -DE/DX = 0.0 ! ! R14 R(10,16) 2.3753 -DE/DX = -0.0043 ! ! R15 R(10,19) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0846 -DE/DX = 0.0 ! ! R17 R(11,15) 2.01 -DE/DX = -0.0023 ! ! R18 R(11,18) 1.0844 -DE/DX = 0.0 ! ! R19 R(15,16) 1.46 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8058 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4699 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7243 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.555 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3586 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.076 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5291 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4943 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5922 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.3382 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.6709 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 120.4842 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 121.6218 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.1386 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.2357 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1209 -DE/DX = 0.0 ! ! A17 A(1,6,13) 118.0462 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8328 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.7821 -DE/DX = 0.0 ! ! A20 A(3,10,19) 123.0442 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6472 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.619 -DE/DX = 0.0 ! ! A23 A(4,11,15) 96.8647 -DE/DX = -0.0002 ! ! A24 A(4,11,18) 121.8363 -DE/DX = 0.0 ! ! A25 A(14,11,15) 85.0312 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.5673 -DE/DX = 0.0 ! ! A27 A(15,11,18) 97.6609 -DE/DX = 0.0002 ! ! A28 A(11,15,16) 122.476 -DE/DX = -0.0003 ! ! A29 A(15,16,17) 128.4714 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.233 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9752 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8384 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0467 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2442 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6272 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.8247 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3039 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.6362 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.6318 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4775 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5269 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8734 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -172.7471 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.0406 -DE/DX = -0.0001 ! ! D16 D(10,3,4,11) 0.1668 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.0416 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.0768 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -173.7481 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 29.2167 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.8733 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.8448 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 173.7628 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.9554 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -25.9304 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 62.6532 -DE/DX = -0.0002 ! ! D27 D(3,4,11,18) 166.1152 -DE/DX = -0.0001 ! ! D28 D(5,4,11,14) 162.3705 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -109.0458 -DE/DX = -0.0001 ! ! D30 D(5,4,11,18) -5.5839 -DE/DX = -0.0001 ! ! D31 D(4,5,6,1) -1.3335 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.8002 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.414 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.4524 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -57.9807 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) 65.3385 -DE/DX = 0.0 ! ! D37 D(18,11,15,16) 178.4956 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 28 23:25:57 2018.