Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4864. 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 20-Jan-2018 ****************************************** %chk=H:\Transition structures\xylylene-SO2-minimum-2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=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 -2.97688 -1.13145 -0.01953 C -1.65072 -1.55037 -0.01948 C -0.58786 -0.61743 0.00997 C -0.89312 0.75009 0.06938 C -2.23956 1.16625 0.02931 C -3.27581 0.23796 -0.01016 H 0.87141 -1.9797 -0.77694 H -3.78225 -1.86416 -0.02912 H -1.42456 -2.61605 -0.03905 C 0.78359 -1.17842 -0.00031 C 0.1393 1.83634 0.25876 H -2.47206 2.23088 0.03883 H -4.31161 0.57069 -0.03024 H 0.10254 2.26544 1.30129 O 3.29752 -0.97124 0.52646 S 2.24263 0.00054 -0.38764 O 1.49572 1.38695 -0.04885 H 0.00406 2.68299 -0.50561 H 0.9909 -1.70224 0.97447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3908 estimate D2E/DX2 ! ! R2 R(1,6) 1.4017 estimate D2E/DX2 ! ! R3 R(1,8) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.4145 estimate D2E/DX2 ! ! R5 R(2,9) 1.0896 estimate D2E/DX2 ! ! R6 R(3,4) 1.4024 estimate D2E/DX2 ! ! R7 R(3,10) 1.4818 estimate D2E/DX2 ! ! R8 R(4,5) 1.4099 estimate D2E/DX2 ! ! R9 R(4,11) 1.5105 estimate D2E/DX2 ! ! R10 R(5,6) 1.3918 estimate D2E/DX2 ! ! R11 R(5,12) 1.0898 estimate D2E/DX2 ! ! R12 R(6,13) 1.0881 estimate D2E/DX2 ! ! R13 R(7,10) 1.1193 estimate D2E/DX2 ! ! R14 R(10,16) 1.9154 estimate D2E/DX2 ! ! R15 R(10,19) 1.1259 estimate D2E/DX2 ! ! R16 R(11,14) 1.128 estimate D2E/DX2 ! ! R17 R(11,17) 1.4617 estimate D2E/DX2 ! ! R18 R(11,18) 1.1486 estimate D2E/DX2 ! ! R19 R(15,16) 1.7008 estimate D2E/DX2 ! ! R20 R(16,17) 1.6108 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.844 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.1729 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.983 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.1863 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.5068 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.3065 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.7146 estimate D2E/DX2 ! ! A8 A(2,3,10) 116.4615 estimate D2E/DX2 ! ! A9 A(4,3,10) 124.8143 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.6371 estimate D2E/DX2 ! ! A11 A(3,4,11) 123.9007 estimate D2E/DX2 ! ! A12 A(5,4,11) 116.3614 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.9963 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.464 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.5371 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.539 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.1077 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.353 estimate D2E/DX2 ! ! A19 A(3,10,7) 110.3923 estimate D2E/DX2 ! ! A20 A(3,10,16) 118.2551 estimate D2E/DX2 ! ! A21 A(3,10,19) 109.9115 estimate D2E/DX2 ! ! A22 A(7,10,16) 103.9187 estimate D2E/DX2 ! ! A23 A(7,10,19) 104.6678 estimate D2E/DX2 ! ! A24 A(16,10,19) 108.7349 estimate D2E/DX2 ! ! A25 A(4,11,14) 111.5403 estimate D2E/DX2 ! ! A26 A(4,11,17) 112.755 estimate D2E/DX2 ! ! A27 A(4,11,18) 111.4789 estimate D2E/DX2 ! ! A28 A(14,11,17) 109.9809 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.3181 estimate D2E/DX2 ! ! A30 A(17,11,18) 101.2937 estimate D2E/DX2 ! ! A31 A(10,16,15) 90.6925 estimate D2E/DX2 ! ! A32 A(10,16,17) 97.7021 estimate D2E/DX2 ! ! A33 A(15,16,17) 131.7834 estimate D2E/DX2 ! ! A34 A(11,17,16) 137.6613 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.9505 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.2592 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.1887 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.6015 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.4285 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 178.7777 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 178.7105 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -1.0834 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.3952 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.6819 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -178.3955 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.5274 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -3.2288 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 172.9834 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 177.9456 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -5.8421 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 46.0017 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 165.4166 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -68.9575 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -135.1488 estimate D2E/DX2 ! ! D21 D(4,3,10,16) -15.734 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 109.8919 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 2.8059 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -177.772 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -173.6857 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 5.7363 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -105.9692 estimate D2E/DX2 ! ! D28 D(3,4,11,17) 18.3589 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 131.5164 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 70.3566 estimate D2E/DX2 ! ! D31 D(5,4,11,17) -165.3152 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -52.1577 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.4437 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.3496 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.8653 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.072 estimate D2E/DX2 ! ! D37 D(3,10,16,15) 152.4499 estimate D2E/DX2 ! ! D38 D(3,10,16,17) 20.0683 estimate D2E/DX2 ! ! D39 D(7,10,16,15) -84.8165 estimate D2E/DX2 ! ! D40 D(7,10,16,17) 142.8019 estimate D2E/DX2 ! ! D41 D(19,10,16,15) 26.2543 estimate D2E/DX2 ! ! D42 D(19,10,16,17) -106.1274 estimate D2E/DX2 ! ! D43 D(4,11,17,16) -8.4884 estimate D2E/DX2 ! ! D44 D(14,11,17,16) 116.6918 estimate D2E/DX2 ! ! D45 D(18,11,17,16) -127.7415 estimate D2E/DX2 ! ! D46 D(10,16,17,11) -8.9678 estimate D2E/DX2 ! ! D47 D(15,16,17,11) -106.8539 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976880 -1.131453 -0.019532 2 6 0 -1.650715 -1.550372 -0.019483 3 6 0 -0.587857 -0.617432 0.009970 4 6 0 -0.893124 0.750086 0.069384 5 6 0 -2.239561 1.166247 0.029310 6 6 0 -3.275812 0.237962 -0.010158 7 1 0 0.871410 -1.979696 -0.776937 8 1 0 -3.782245 -1.864155 -0.029115 9 1 0 -1.424559 -2.616052 -0.039053 10 6 0 0.783585 -1.178416 -0.000308 11 6 0 0.139298 1.836342 0.258756 12 1 0 -2.472063 2.230883 0.038825 13 1 0 -4.311612 0.570685 -0.030236 14 1 0 0.102537 2.265435 1.301285 15 8 0 3.297516 -0.971242 0.526464 16 16 0 2.242631 0.000544 -0.387637 17 8 0 1.495717 1.386951 -0.048848 18 1 0 0.004060 2.682987 -0.505607 19 1 0 0.990901 -1.702237 0.974467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390758 0.000000 3 C 2.443874 1.414536 0.000000 4 C 2.808938 2.423623 1.402435 0.000000 5 C 2.413597 2.780133 2.431051 1.409854 0.000000 6 C 1.401694 2.416437 2.820852 2.438401 1.391793 7 H 4.012794 2.668177 2.145797 3.358802 4.497236 8 H 1.088833 2.154524 3.429280 3.897561 3.400974 9 H 2.148049 1.089589 2.167246 3.409555 3.869714 10 C 3.760807 2.462628 1.481777 2.556429 3.825929 11 C 4.312287 3.840755 2.571314 1.510533 2.482064 12 H 3.400522 3.869871 3.415254 2.164888 1.089769 13 H 2.163076 3.402848 3.908912 3.424641 2.156765 14 H 4.771395 4.402125 3.233429 2.192077 2.882977 15 O 6.300145 5.011830 3.935489 4.553389 5.956110 16 S 5.353523 4.207020 2.924320 3.256323 4.650027 17 O 5.132966 4.304505 2.891763 2.475103 3.742609 18 H 4.865411 4.571206 3.392484 2.207184 2.760520 19 H 4.130026 2.826506 2.144652 3.222206 4.422376 6 7 8 9 10 6 C 0.000000 7 H 4.765019 0.000000 8 H 2.162344 4.714774 0.000000 9 H 3.401965 2.494172 2.474698 0.000000 10 C 4.299410 1.119337 4.617128 2.635185 0.000000 11 C 3.780226 4.021293 5.399541 4.728441 3.093701 12 H 2.149452 5.438130 4.300062 4.959446 4.714244 13 H 1.088113 5.824579 2.491722 4.300052 5.387140 14 H 4.152562 4.788665 5.823659 5.287480 3.744073 15 O 6.705131 2.932887 7.157442 5.032216 2.576870 16 S 5.536431 2.439908 6.317022 4.518448 1.915407 17 O 4.908071 3.500598 6.198948 4.955012 2.662817 18 H 4.120822 4.750424 5.936299 5.508034 3.971576 19 H 4.789436 1.777267 4.880196 2.774298 1.125857 11 12 13 14 15 11 C 0.000000 12 H 2.650139 0.000000 13 H 4.636378 2.478904 0.000000 14 H 1.127980 2.867676 4.912213 0.000000 15 O 4.234210 6.616603 7.783719 4.613493 0.000000 16 S 2.865657 5.233032 6.588695 3.544318 1.700803 17 O 1.461658 4.057485 5.864444 2.129682 3.023001 18 H 1.148629 2.575265 4.828335 1.857123 5.026471 19 H 3.709314 5.323249 5.855958 4.079022 2.460799 16 17 18 19 16 S 0.000000 17 O 1.610833 0.000000 18 H 3.495800 2.028147 0.000000 19 H 2.514283 3.293189 4.732300 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 -2.976875 -1.131614 -0.016589 2 6 0 -1.650705 -1.550511 -0.014562 3 6 0 -0.587847 -0.617398 0.008754 4 6 0 -0.893106 0.750453 0.059976 5 6 0 -2.239566 1.166348 0.017951 6 6 0 -3.275821 0.237830 -0.015420 7 1 0 0.871099 -1.984410 -0.770477 8 1 0 -3.782235 -1.864369 -0.021365 9 1 0 -1.424544 -2.616288 -0.027744 10 6 0 0.783598 -1.178420 0.001299 11 6 0 0.139383 1.837852 0.242288 12 1 0 -2.472077 2.231020 0.021087 13 1 0 -4.311634 0.570413 -0.037076 14 1 0 0.103066 2.273282 1.282202 15 8 0 3.297753 -0.968017 0.525716 16 16 0 2.242461 -0.001824 -0.393828 17 8 0 1.495675 1.386612 -0.063160 18 1 0 0.003805 2.679828 -0.527155 19 1 0 0.991341 -1.696297 0.979154 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2536173 0.6512096 0.5194407 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 335.3863517795 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) = -0.165919842082E-01 A.U. after 24 cycles NFock= 23 Conv=0.34D-08 -V/T= 0.9995 ********************************************************************** 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 -- -1.11743 -1.08885 -1.02587 -0.99446 -0.97443 Alpha occ. eigenvalues -- -0.90803 -0.86369 -0.81784 -0.79252 -0.70328 Alpha occ. eigenvalues -- -0.65739 -0.62432 -0.60177 -0.58726 -0.57321 Alpha occ. eigenvalues -- -0.54632 -0.54190 -0.52790 -0.50161 -0.49189 Alpha occ. eigenvalues -- -0.47905 -0.45754 -0.44621 -0.42281 -0.39013 Alpha occ. eigenvalues -- -0.37347 -0.36633 -0.35624 -0.33268 Alpha virt. eigenvalues -- -0.03925 -0.00554 -0.00294 0.01609 0.04061 Alpha virt. eigenvalues -- 0.08014 0.09693 0.11537 0.13179 0.15262 Alpha virt. eigenvalues -- 0.16150 0.16486 0.16886 0.17296 0.17390 Alpha virt. eigenvalues -- 0.17609 0.17736 0.18412 0.18896 0.19315 Alpha virt. eigenvalues -- 0.19428 0.20017 0.20238 0.21102 0.21361 Alpha virt. eigenvalues -- 0.21494 0.21848 0.21919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111671 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.204539 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.906571 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113914 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.139694 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.160367 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 0.815488 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852297 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843714 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.531072 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.967184 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853213 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 0.848607 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855218 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.718263 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.846950 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.599231 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849157 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 0.782848 Mulliken charges: 1 1 C -0.111671 2 C -0.204539 3 C 0.093429 4 C -0.113914 5 C -0.139694 6 C -0.160367 7 H 0.184512 8 H 0.147703 9 H 0.156286 10 C -0.531072 11 C 0.032816 12 H 0.146787 13 H 0.151393 14 H 0.144782 15 O -0.718263 16 S 1.153050 17 O -0.599231 18 H 0.150843 19 H 0.217152 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036032 2 C -0.048253 3 C 0.093429 4 C -0.113914 5 C 0.007093 6 C -0.008974 10 C -0.129408 11 C 0.328441 15 O -0.718263 16 S 1.153050 17 O -0.599231 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1189 Y= 1.3753 Z= -2.1363 Tot= 5.7147 N-N= 3.353863517795D+02 E-N=-5.997212355501D+02 KE=-3.395585486045D+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 0.000486037 0.000074350 -0.000298018 2 6 0.000376094 0.000478367 -0.001388372 3 6 0.000508094 0.003099396 0.000073008 4 6 0.004065870 0.005917325 0.004623124 5 6 0.000837131 0.000089093 0.000293665 6 6 0.000873263 0.000635551 -0.000533437 7 1 0.000400456 0.002847941 0.004860789 8 1 -0.000177715 -0.000175545 -0.000094220 9 1 0.000023804 -0.000220925 0.000024761 10 6 0.015644926 0.004686504 -0.012441420 11 6 0.007003072 -0.011048264 -0.010159945 12 1 -0.000147625 0.000066013 0.000337311 13 1 -0.000092512 0.000099583 0.000045185 14 1 0.006972193 -0.008012517 -0.010961909 15 8 -0.077211857 0.083580693 -0.064921703 16 16 0.035272402 -0.100282240 0.080947766 17 8 -0.002917765 0.024983435 0.003615399 18 1 0.004320191 -0.013318813 0.012122974 19 1 0.003763943 0.006500052 -0.006144958 ------------------------------------------------------------------- Cartesian Forces: Max 0.100282240 RMS 0.025528472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130536672 RMS 0.014481058 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00699 0.01033 0.01415 0.01558 0.01673 Eigenvalues --- 0.02024 0.02046 0.02070 0.02126 0.02131 Eigenvalues --- 0.02162 0.03804 0.05365 0.06455 0.07188 Eigenvalues --- 0.07347 0.10681 0.10927 0.11865 0.12429 Eigenvalues --- 0.13378 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.18889 0.21998 0.22457 0.23121 0.23698 Eigenvalues --- 0.24491 0.24774 0.28830 0.30768 0.30786 Eigenvalues --- 0.30977 0.31631 0.33598 0.34839 0.34860 Eigenvalues --- 0.34948 0.35032 0.35794 0.36117 0.40213 Eigenvalues --- 0.40736 0.43754 0.44893 0.45911 0.46838 Eigenvalues --- 0.48225 RFO step: Lambda=-5.70785031D-02 EMin= 6.98899178D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.783 Iteration 1 RMS(Cart)= 0.03819139 RMS(Int)= 0.00541910 Iteration 2 RMS(Cart)= 0.00513896 RMS(Int)= 0.00046897 Iteration 3 RMS(Cart)= 0.00001676 RMS(Int)= 0.00046882 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00046882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62815 -0.00020 0.00000 -0.00014 -0.00013 2.62802 R2 2.64882 0.00053 0.00000 0.00089 0.00092 2.64974 R3 2.05760 0.00025 0.00000 0.00048 0.00048 2.05808 R4 2.67309 -0.00101 0.00000 -0.00151 -0.00153 2.67156 R5 2.05902 0.00022 0.00000 0.00043 0.00043 2.05945 R6 2.65022 -0.00407 0.00000 -0.00508 -0.00505 2.64516 R7 2.80015 -0.00395 0.00000 -0.00519 -0.00521 2.79494 R8 2.66424 -0.00124 0.00000 -0.00214 -0.00215 2.66209 R9 2.85449 -0.00894 0.00000 -0.01985 -0.01980 2.83470 R10 2.63011 -0.00064 0.00000 -0.00105 -0.00103 2.62908 R11 2.05937 0.00010 0.00000 0.00019 0.00019 2.05956 R12 2.05624 0.00012 0.00000 0.00023 0.00023 2.05646 R13 2.11524 -0.00538 0.00000 -0.01128 -0.01128 2.10396 R14 3.61960 -0.02975 0.00000 -0.09383 -0.09402 3.52557 R15 2.12756 -0.00765 0.00000 -0.01633 -0.01633 2.11123 R16 2.13157 -0.01341 0.00000 -0.02878 -0.02878 2.10279 R17 2.76213 -0.02760 0.00000 -0.05300 -0.05286 2.70927 R18 2.17059 -0.01839 0.00000 -0.04170 -0.04170 2.12889 R19 3.21405 -0.13054 0.00000 -0.24632 -0.24632 2.96774 R20 3.04403 -0.00686 0.00000 -0.01111 -0.01108 3.03296 A1 2.09167 -0.00027 0.00000 0.00011 0.00012 2.09179 A2 2.09741 0.00013 0.00000 -0.00009 -0.00010 2.09731 A3 2.09410 0.00015 0.00000 -0.00001 -0.00002 2.09408 A4 2.11510 -0.00125 0.00000 -0.00256 -0.00260 2.11250 A5 2.08579 0.00060 0.00000 0.00119 0.00121 2.08700 A6 2.08229 0.00065 0.00000 0.00137 0.00139 2.08368 A7 2.07196 0.00165 0.00000 0.00246 0.00250 2.07446 A8 2.03264 0.00353 0.00000 0.00656 0.00672 2.03936 A9 2.17842 -0.00520 0.00000 -0.00912 -0.00935 2.16907 A10 2.08806 0.00042 0.00000 0.00136 0.00136 2.08942 A11 2.16247 -0.00042 0.00000 -0.00076 -0.00096 2.16152 A12 2.03089 0.00004 0.00000 -0.00022 -0.00004 2.03085 A13 2.11178 -0.00056 0.00000 -0.00165 -0.00168 2.11010 A14 2.08504 0.00040 0.00000 0.00127 0.00128 2.08632 A15 2.08632 0.00016 0.00000 0.00042 0.00043 2.08674 A16 2.08635 0.00006 0.00000 0.00056 0.00057 2.08692 A17 2.09627 0.00004 0.00000 -0.00003 -0.00004 2.09624 A18 2.10056 -0.00010 0.00000 -0.00053 -0.00053 2.10002 A19 1.92671 0.00451 0.00000 0.01928 0.01933 1.94604 A20 2.06394 -0.00383 0.00000 -0.01121 -0.01177 2.05217 A21 1.91832 0.00240 0.00000 0.00840 0.00824 1.92656 A22 1.81372 0.00150 0.00000 0.00745 0.00776 1.82148 A23 1.82680 -0.00033 0.00000 0.00171 0.00157 1.82837 A24 1.89778 -0.00396 0.00000 -0.02432 -0.02434 1.87344 A25 1.94675 0.00210 0.00000 0.01099 0.01083 1.95758 A26 1.96795 0.01278 0.00000 0.03043 0.03037 1.99832 A27 1.94567 -0.00270 0.00000 -0.00084 -0.00046 1.94521 A28 1.91953 -0.00927 0.00000 -0.03602 -0.03581 1.88372 A29 1.90796 0.00178 0.00000 0.00683 0.00656 1.91452 A30 1.76791 -0.00567 0.00000 -0.01455 -0.01493 1.75298 A31 1.58288 0.00402 0.00000 0.03473 0.03661 1.61949 A32 1.70522 0.01708 0.00000 0.05440 0.05495 1.76017 A33 2.30005 -0.01064 0.00000 -0.04978 -0.05202 2.24803 A34 2.40264 -0.01966 0.00000 -0.05826 -0.05835 2.34429 D1 0.01659 -0.00045 0.00000 -0.00334 -0.00337 0.01322 D2 -3.12866 -0.00074 0.00000 -0.00394 -0.00404 -3.13271 D3 -3.12743 -0.00002 0.00000 -0.00087 -0.00085 -3.12828 D4 0.01050 -0.00031 0.00000 -0.00147 -0.00152 0.00898 D5 -0.02493 0.00037 0.00000 0.00213 0.00218 -0.02275 D6 3.12026 0.00030 0.00000 0.00206 0.00210 3.12236 D7 3.11909 -0.00005 0.00000 -0.00034 -0.00034 3.11875 D8 -0.01891 -0.00012 0.00000 -0.00040 -0.00042 -0.01933 D9 0.02435 -0.00011 0.00000 -0.00005 -0.00013 0.02422 D10 -3.13604 -0.00148 0.00000 -0.00623 -0.00646 3.14068 D11 -3.11359 0.00018 0.00000 0.00054 0.00054 -3.11305 D12 0.00921 -0.00119 0.00000 -0.00564 -0.00579 0.00341 D13 -0.05635 0.00073 0.00000 0.00452 0.00468 -0.05167 D14 3.01913 0.00160 0.00000 0.01183 0.01196 3.03109 D15 3.10574 0.00211 0.00000 0.01106 0.01132 3.11706 D16 -0.10196 0.00299 0.00000 0.01837 0.01859 -0.08337 D17 0.80288 -0.00027 0.00000 -0.00976 -0.00951 0.79337 D18 2.88706 0.00269 0.00000 0.00806 0.00830 2.89536 D19 -1.20354 -0.00384 0.00000 -0.02773 -0.02775 -1.23128 D20 -2.35879 -0.00164 0.00000 -0.01620 -0.01607 -2.37486 D21 -0.27461 0.00132 0.00000 0.00161 0.00174 -0.27287 D22 1.91798 -0.00521 0.00000 -0.03417 -0.03431 1.88367 D23 0.04897 -0.00088 0.00000 -0.00590 -0.00604 0.04294 D24 -3.10271 -0.00022 0.00000 -0.00159 -0.00165 -3.10436 D25 -3.03139 -0.00168 0.00000 -0.01265 -0.01274 -3.04413 D26 0.10012 -0.00102 0.00000 -0.00834 -0.00835 0.09176 D27 -1.84951 0.00186 0.00000 0.01541 0.01566 -1.83385 D28 0.32042 0.00096 0.00000 -0.00058 -0.00009 0.32033 D29 2.29539 -0.00001 0.00000 -0.00071 -0.00043 2.29497 D30 1.22796 0.00272 0.00000 0.02256 0.02276 1.25072 D31 -2.88529 0.00182 0.00000 0.00657 0.00701 -2.87829 D32 -0.91032 0.00085 0.00000 0.00644 0.00667 -0.90365 D33 -0.00774 0.00031 0.00000 0.00250 0.00253 -0.00521 D34 3.13024 0.00038 0.00000 0.00257 0.00261 3.13286 D35 -3.13924 -0.00035 0.00000 -0.00181 -0.00186 -3.14110 D36 -0.00126 -0.00028 0.00000 -0.00175 -0.00177 -0.00303 D37 2.66075 -0.00919 0.00000 -0.05260 -0.05153 2.60922 D38 0.35026 -0.00151 0.00000 -0.01622 -0.01698 0.33328 D39 -1.48033 -0.00457 0.00000 -0.02869 -0.02774 -1.50807 D40 2.49236 0.00311 0.00000 0.00768 0.00681 2.49917 D41 0.45822 -0.00582 0.00000 -0.03299 -0.03213 0.42610 D42 -1.85227 0.00186 0.00000 0.00339 0.00243 -1.84985 D43 -0.14815 -0.00589 0.00000 -0.03679 -0.03593 -0.18408 D44 2.03666 -0.00080 0.00000 -0.02755 -0.02740 2.00926 D45 -2.22951 -0.00527 0.00000 -0.04128 -0.04044 -2.26995 D46 -0.15652 0.00513 0.00000 0.03924 0.03853 -0.11799 D47 -1.86495 -0.01332 0.00000 -0.04535 -0.04331 -1.90826 Item Value Threshold Converged? Maximum Force 0.130537 0.000450 NO RMS Force 0.014481 0.000300 NO Maximum Displacement 0.267443 0.001800 NO RMS Displacement 0.040951 0.001200 NO Predicted change in Energy=-3.017243D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977653 -1.128058 -0.026393 2 6 0 -1.654782 -1.557031 -0.030142 3 6 0 -0.587839 -0.630141 0.003508 4 6 0 -0.882198 0.736669 0.070679 5 6 0 -2.224094 1.164291 0.040174 6 6 0 -3.266411 0.243898 -0.004825 7 1 0 0.891096 -1.993734 -0.762950 8 1 0 -3.788701 -1.854782 -0.040068 9 1 0 -1.435434 -2.624245 -0.055354 10 6 0 0.781949 -1.187940 -0.002446 11 6 0 0.153911 1.806660 0.248915 12 1 0 -2.448734 2.230620 0.057397 13 1 0 -4.299857 0.584503 -0.019915 14 1 0 0.153858 2.223285 1.280726 15 8 0 3.194482 -0.829717 0.530092 16 16 0 2.189586 -0.017737 -0.362776 17 8 0 1.492044 1.395903 -0.061130 18 1 0 0.018196 2.639942 -0.496979 19 1 0 1.003810 -1.685319 0.973033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390691 0.000000 3 C 2.441317 1.413728 0.000000 4 C 2.806700 2.422419 1.399760 0.000000 5 C 2.413948 2.781125 2.428716 1.408715 0.000000 6 C 1.402180 2.416886 2.817582 2.435775 1.391249 7 H 4.032262 2.684998 2.152694 3.360746 4.508053 8 H 1.089088 2.154615 3.427414 3.895593 3.401357 9 H 2.148919 1.089814 2.167564 3.408475 3.870932 10 C 3.760156 2.464682 1.479018 2.545359 3.817211 11 C 4.300588 3.829316 2.558987 1.500056 2.472068 12 H 3.401102 3.870959 3.413179 2.164741 1.089871 13 H 2.163592 3.403336 3.905764 3.422245 2.156051 14 H 4.769321 4.390939 3.213010 2.178910 2.883591 15 O 6.204348 4.935404 3.824012 4.391349 5.794571 16 S 5.295879 4.154425 2.867628 3.192627 4.586953 17 O 5.133204 4.315472 2.904297 2.467587 3.724727 18 H 4.836775 4.542178 3.363214 2.180686 2.737507 19 H 4.142637 2.844456 2.141664 3.199577 4.405663 6 7 8 9 10 6 C 0.000000 7 H 4.781905 0.000000 8 H 2.162981 4.737338 0.000000 9 H 3.403127 2.512166 2.475919 0.000000 10 C 4.294111 1.113366 4.619192 2.642454 0.000000 11 C 3.768981 4.001288 5.388307 4.717152 3.070056 12 H 2.149310 5.447257 4.300642 4.960767 4.703982 13 H 1.088232 5.843407 2.492347 4.301423 5.382064 14 H 4.155581 4.743773 5.823993 5.273472 3.698308 15 O 6.571296 2.886603 7.081009 4.999920 2.496444 16 S 5.473983 2.398079 6.262491 4.475396 1.865652 17 O 4.896242 3.513308 6.201102 4.973103 2.680284 18 H 4.095350 4.722674 5.907942 5.479028 3.934535 19 H 4.786740 1.766766 4.901353 2.808750 1.117214 11 12 13 14 15 11 C 0.000000 12 H 2.643895 0.000000 13 H 4.626229 2.478374 0.000000 14 H 1.112749 2.875773 4.920656 0.000000 15 O 4.034181 6.437002 7.646414 4.373747 0.000000 16 S 2.801172 5.171622 6.526341 3.444919 1.570459 17 O 1.433684 4.029955 5.848606 2.067820 2.863778 18 H 1.126559 2.561371 4.806039 1.830913 4.814790 19 H 3.666141 5.300286 5.853796 4.011767 2.393177 16 17 18 19 16 S 0.000000 17 O 1.604971 0.000000 18 H 3.434560 1.977328 0.000000 19 H 2.443621 3.286608 4.673356 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 -2.980184 -1.086669 -0.013178 2 6 0 -1.664249 -1.536484 -0.014639 3 6 0 -0.582753 -0.626205 0.005011 4 6 0 -0.855372 0.745809 0.055842 5 6 0 -2.190437 1.194149 0.023113 6 6 0 -3.247235 0.289836 -0.008022 7 1 0 0.872590 -2.022381 -0.747826 8 1 0 -3.802613 -1.800613 -0.015936 9 1 0 -1.461807 -2.607258 -0.027072 10 6 0 0.778056 -1.205589 0.002840 11 6 0 0.197909 1.801440 0.218357 12 1 0 -2.398204 2.264023 0.027581 13 1 0 -4.275221 0.646499 -0.024967 14 1 0 0.207003 2.230785 1.244899 15 8 0 3.197259 -0.878913 0.525311 16 16 0 2.203050 -0.062313 -0.375274 17 8 0 1.528624 1.365796 -0.089638 18 1 0 0.073474 2.627441 -0.537536 19 1 0 0.994494 -1.694265 0.983919 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3134829 0.6686463 0.5329993 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 337.8192273303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\xylylene-SO2-minimum-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.005433 0.000006 0.006223 Ang= 0.95 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) = -0.519827671591E-01 A.U. after 17 cycles NFock= 16 Conv=0.81D-08 -V/T= 0.9985 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 0.000105197 0.000042805 -0.000163280 2 6 -0.000342872 0.000003841 -0.001477796 3 6 -0.001513565 -0.001219993 0.000318935 4 6 -0.000099830 0.002526542 0.003691036 5 6 -0.000795916 0.000292534 -0.000164230 6 6 0.000190182 0.000104379 -0.000450161 7 1 -0.001509257 0.000158040 0.002591733 8 1 -0.000070094 0.000007855 -0.000146347 9 1 0.000056619 0.000094332 -0.000023370 10 6 0.004637660 0.003476367 -0.009018358 11 6 0.004021308 -0.004385942 -0.005062995 12 1 -0.000121954 0.000060500 0.000433653 13 1 -0.000035569 -0.000015662 0.000065211 14 1 0.002233615 -0.003458111 -0.002596002 15 8 -0.042619984 0.049823929 -0.038482410 16 16 0.032054817 -0.063401236 0.045298764 17 8 0.003140410 0.017521344 0.001348633 18 1 -0.000256004 -0.003210339 0.005270283 19 1 0.000925237 0.001578815 -0.001433298 ------------------------------------------------------------------- Cartesian Forces: Max 0.063401236 RMS 0.015376775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074910853 RMS 0.008123396 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.54D-02 DEPred=-3.02D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 5.0454D-01 9.7858D-01 Trust test= 1.17D+00 RLast= 3.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00692 0.01019 0.01413 0.01560 0.01670 Eigenvalues --- 0.02024 0.02045 0.02070 0.02126 0.02130 Eigenvalues --- 0.02162 0.03860 0.05256 0.06460 0.06791 Eigenvalues --- 0.07077 0.10132 0.10905 0.12084 0.12389 Eigenvalues --- 0.12852 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19644 0.21999 0.22312 0.22749 0.24051 Eigenvalues --- 0.24609 0.25011 0.26379 0.29079 0.30787 Eigenvalues --- 0.30944 0.31447 0.31686 0.33613 0.34839 Eigenvalues --- 0.34861 0.34948 0.35032 0.37612 0.40238 Eigenvalues --- 0.40755 0.43762 0.44887 0.45911 0.46838 Eigenvalues --- 0.49249 RFO step: Lambda=-7.69670444D-03 EMin= 6.92195746D-03 Quartic linear search produced a step of 0.81350. Iteration 1 RMS(Cart)= 0.04987254 RMS(Int)= 0.01169744 Iteration 2 RMS(Cart)= 0.01097230 RMS(Int)= 0.00149785 Iteration 3 RMS(Cart)= 0.00008794 RMS(Int)= 0.00149637 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00149637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62802 0.00001 -0.00010 0.00013 0.00005 2.62807 R2 2.64974 0.00018 0.00075 -0.00035 0.00044 2.65018 R3 2.05808 0.00005 0.00039 -0.00032 0.00007 2.05815 R4 2.67156 -0.00002 -0.00124 0.00161 0.00036 2.67191 R5 2.05945 -0.00008 0.00035 -0.00091 -0.00056 2.05889 R6 2.64516 0.00018 -0.00411 0.00817 0.00414 2.64930 R7 2.79494 -0.00002 -0.00424 0.00824 0.00415 2.79909 R8 2.66209 0.00085 -0.00175 0.00583 0.00406 2.66614 R9 2.83470 -0.00007 -0.01611 0.02386 0.00767 2.84237 R10 2.62908 0.00000 -0.00084 0.00111 0.00029 2.62937 R11 2.05956 0.00009 0.00016 0.00024 0.00039 2.05995 R12 2.05646 0.00003 0.00018 -0.00013 0.00006 2.05652 R13 2.10396 -0.00203 -0.00918 0.00238 -0.00679 2.09716 R14 3.52557 -0.00712 -0.07649 0.07040 -0.00647 3.51910 R15 2.11123 -0.00177 -0.01329 0.00990 -0.00339 2.10784 R16 2.10279 -0.00370 -0.02342 0.01408 -0.00933 2.09346 R17 2.70927 -0.00618 -0.04300 0.03078 -0.01198 2.69729 R18 2.12889 -0.00583 -0.03393 0.01664 -0.01729 2.11160 R19 2.96774 -0.07491 -0.20038 -0.08141 -0.28179 2.68594 R20 3.03296 0.00481 -0.00901 0.02801 0.01906 3.05202 A1 2.09179 0.00009 0.00010 0.00035 0.00047 2.09226 A2 2.09731 0.00001 -0.00008 0.00045 0.00036 2.09767 A3 2.09408 -0.00010 -0.00002 -0.00080 -0.00083 2.09325 A4 2.11250 -0.00034 -0.00212 0.00089 -0.00127 2.11123 A5 2.08700 0.00024 0.00099 0.00049 0.00150 2.08850 A6 2.08368 0.00010 0.00113 -0.00139 -0.00024 2.08343 A7 2.07446 0.00067 0.00203 0.00101 0.00303 2.07749 A8 2.03936 0.00205 0.00547 0.00476 0.01033 2.04968 A9 2.16907 -0.00275 -0.00760 -0.00584 -0.01357 2.15550 A10 2.08942 -0.00053 0.00111 -0.00456 -0.00343 2.08600 A11 2.16152 0.00037 -0.00078 0.00351 0.00236 2.16387 A12 2.03085 0.00019 -0.00003 0.00122 0.00149 2.03234 A13 2.11010 -0.00009 -0.00137 0.00163 0.00021 2.11031 A14 2.08632 0.00014 0.00104 -0.00048 0.00058 2.08691 A15 2.08674 -0.00005 0.00035 -0.00116 -0.00079 2.08596 A16 2.08692 0.00023 0.00046 0.00098 0.00145 2.08837 A17 2.09624 -0.00014 -0.00003 -0.00115 -0.00119 2.09505 A18 2.10002 -0.00009 -0.00043 0.00018 -0.00026 2.09976 A19 1.94604 0.00160 0.01572 -0.02172 -0.00656 1.93948 A20 2.05217 0.00006 -0.00957 0.00723 -0.00345 2.04873 A21 1.92656 -0.00162 0.00670 -0.02089 -0.01344 1.91312 A22 1.82148 0.00102 0.00631 0.01416 0.02133 1.84281 A23 1.82837 -0.00028 0.00128 -0.01401 -0.01317 1.81520 A24 1.87344 -0.00075 -0.01980 0.03573 0.01566 1.88911 A25 1.95758 0.00047 0.00881 -0.01855 -0.01062 1.94696 A26 1.99832 0.00635 0.02471 0.00993 0.03461 2.03293 A27 1.94521 -0.00277 -0.00038 -0.02148 -0.02141 1.92380 A28 1.88372 -0.00372 -0.02913 0.01991 -0.00887 1.87486 A29 1.91452 0.00056 0.00534 -0.01770 -0.01291 1.90160 A30 1.75298 -0.00118 -0.01215 0.03275 0.02025 1.77322 A31 1.61949 0.01167 0.02978 0.09061 0.12630 1.74579 A32 1.76017 0.00672 0.04470 -0.00946 0.03590 1.79607 A33 2.24803 -0.01093 -0.04232 -0.05786 -0.10772 2.14031 A34 2.34429 -0.01044 -0.04747 -0.00926 -0.05697 2.28732 D1 0.01322 -0.00040 -0.00274 -0.00009 -0.00283 0.01039 D2 -3.13271 -0.00059 -0.00329 -0.00206 -0.00551 -3.13822 D3 -3.12828 -0.00008 -0.00069 0.00003 -0.00057 -3.12885 D4 0.00898 -0.00026 -0.00123 -0.00194 -0.00325 0.00573 D5 -0.02275 0.00029 0.00178 0.00393 0.00584 -0.01691 D6 3.12236 0.00027 0.00171 0.00222 0.00398 3.12634 D7 3.11875 -0.00003 -0.00027 0.00381 0.00359 3.12233 D8 -0.01933 -0.00005 -0.00034 0.00210 0.00173 -0.01760 D9 0.02422 -0.00002 -0.00010 -0.00552 -0.00590 0.01832 D10 3.14068 -0.00124 -0.00526 -0.00836 -0.01388 3.12680 D11 -3.11305 0.00016 0.00044 -0.00355 -0.00323 -3.11628 D12 0.00341 -0.00106 -0.00471 -0.00639 -0.01121 -0.00780 D13 -0.05167 0.00057 0.00381 0.00742 0.01162 -0.04005 D14 3.03109 0.00119 0.00973 0.01109 0.02125 3.05234 D15 3.11706 0.00181 0.00921 0.01031 0.01973 3.13678 D16 -0.08337 0.00244 0.01513 0.01398 0.02935 -0.05402 D17 0.79337 -0.00191 -0.00774 -0.02252 -0.02951 0.76386 D18 2.89536 0.00087 0.00675 -0.01590 -0.00859 2.88677 D19 -1.23128 -0.00153 -0.02257 0.02085 -0.00146 -1.23274 D20 -2.37486 -0.00315 -0.01307 -0.02541 -0.03759 -2.41245 D21 -0.27287 -0.00037 0.00142 -0.01878 -0.01667 -0.28954 D22 1.88367 -0.00277 -0.02791 0.01796 -0.00953 1.87413 D23 0.04294 -0.00070 -0.00491 -0.00366 -0.00883 0.03411 D24 -3.10436 -0.00027 -0.00134 -0.00579 -0.00723 -3.11159 D25 -3.04413 -0.00129 -0.01036 -0.00716 -0.01779 -3.06191 D26 0.09176 -0.00086 -0.00680 -0.00929 -0.01619 0.07557 D27 -1.83385 0.00048 0.01274 -0.01432 -0.00095 -1.83480 D28 0.32033 0.00085 -0.00008 0.00534 0.00567 0.32600 D29 2.29497 0.00147 -0.00035 0.03862 0.03847 2.33344 D30 1.25072 0.00107 0.01852 -0.01093 0.00826 1.25897 D31 -2.87829 0.00144 0.00570 0.00872 0.01488 -2.86341 D32 -0.90365 0.00206 0.00543 0.04200 0.04767 -0.85598 D33 -0.00521 0.00024 0.00206 -0.00218 -0.00011 -0.00532 D34 3.13286 0.00027 0.00213 -0.00047 0.00175 3.13461 D35 -3.14110 -0.00019 -0.00151 -0.00005 -0.00171 3.14038 D36 -0.00303 -0.00016 -0.00144 0.00166 0.00015 -0.00288 D37 2.60922 -0.00786 -0.04192 -0.02807 -0.06605 2.54317 D38 0.33328 -0.00141 -0.01381 0.00787 -0.00728 0.32600 D39 -1.50807 -0.00491 -0.02257 -0.04032 -0.05971 -1.56777 D40 2.49917 0.00154 0.00554 -0.00438 -0.00093 2.49824 D41 0.42610 -0.00507 -0.02613 -0.03585 -0.05866 0.36744 D42 -1.84985 0.00138 0.00197 0.00009 0.00011 -1.84973 D43 -0.18408 -0.00469 -0.02923 -0.01536 -0.04219 -0.22626 D44 2.00926 -0.00241 -0.02229 -0.01678 -0.03807 1.97119 D45 -2.26995 -0.00362 -0.03290 -0.01491 -0.04669 -2.31664 D46 -0.11799 0.00475 0.03134 0.01148 0.04058 -0.07741 D47 -1.90826 -0.01257 -0.03523 -0.07973 -0.10694 -2.01521 Item Value Threshold Converged? Maximum Force 0.074911 0.000450 NO RMS Force 0.008123 0.000300 NO Maximum Displacement 0.436943 0.001800 NO RMS Displacement 0.052106 0.001200 NO Predicted change in Energy=-1.872188D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.989232 -1.123161 -0.041201 2 6 0 -1.671888 -1.568889 -0.045983 3 6 0 -0.594369 -0.654586 0.000537 4 6 0 -0.869568 0.718099 0.074471 5 6 0 -2.208999 1.160755 0.051790 6 6 0 -3.261303 0.252057 -0.002256 7 1 0 0.877851 -2.038197 -0.726493 8 1 0 -3.809691 -1.839022 -0.065391 9 1 0 -1.464520 -2.637965 -0.079482 10 6 0 0.776568 -1.215308 0.011197 11 6 0 0.183765 1.778940 0.240209 12 1 0 -2.423028 2.229220 0.080834 13 1 0 -4.290974 0.604171 -0.012782 14 1 0 0.193405 2.185376 1.270722 15 8 0 3.182865 -0.598497 0.500099 16 16 0 2.182430 -0.047424 -0.345867 17 8 0 1.522124 1.402929 -0.083406 18 1 0 0.005558 2.615886 -0.478383 19 1 0 0.972233 -1.707318 0.992934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390717 0.000000 3 C 2.440630 1.413916 0.000000 4 C 2.810088 2.426631 1.401950 0.000000 5 C 2.415302 2.783704 2.430045 1.410863 0.000000 6 C 1.402413 2.417436 2.816833 2.437926 1.391402 7 H 4.032524 2.680394 2.147180 3.360384 4.513054 8 H 1.089126 2.154890 3.427175 3.899071 3.402148 9 H 2.149615 1.089516 2.167338 3.411866 3.873210 10 C 3.767292 2.474515 1.481212 2.540044 3.815878 11 C 4.309210 3.838400 2.566123 1.504115 2.478501 12 H 3.402049 3.873749 3.415667 2.167203 1.090078 13 H 2.163103 3.403367 3.905066 3.424415 2.156056 14 H 4.774593 4.394034 3.209259 2.171136 2.882219 15 O 6.217963 4.980812 3.810538 4.282148 5.689300 16 S 5.291136 4.154582 2.863434 3.174492 4.571922 17 O 5.170614 4.362890 2.952958 2.492811 3.741417 18 H 4.810444 4.529143 3.359355 2.161733 2.702360 19 H 4.135684 2.844272 2.132449 3.180951 4.385411 6 7 8 9 10 6 C 0.000000 7 H 4.785643 0.000000 8 H 2.162713 4.738119 0.000000 9 H 3.403912 2.503008 2.477566 0.000000 10 C 4.296247 1.109771 4.629109 2.656059 0.000000 11 C 3.776063 3.998350 5.397289 4.725261 3.060945 12 H 2.149136 5.455128 4.300559 4.963258 4.701812 13 H 1.088264 5.848782 2.490702 4.301713 5.384334 14 H 4.158510 4.721854 5.831445 5.276020 3.673028 15 O 6.519440 2.981669 7.124220 5.108182 2.531748 16 S 5.462782 2.410389 6.260511 4.481306 1.862228 17 O 4.920596 3.559493 6.240097 5.024826 2.723961 18 H 4.060390 4.741618 5.879872 5.470210 3.938552 19 H 4.769946 1.753516 4.899407 2.820274 1.115422 11 12 13 14 15 11 C 0.000000 12 H 2.650192 0.000000 13 H 4.633289 2.477654 0.000000 14 H 1.107809 2.874626 4.925164 0.000000 15 O 3.835929 6.292678 7.587340 4.157004 0.000000 16 S 2.770154 5.155135 6.514636 3.399261 1.421341 17 O 1.427346 4.034099 5.868144 2.052166 2.665379 18 H 1.117412 2.521956 4.766967 1.811076 4.624388 19 H 3.652708 5.277884 5.835735 3.979549 2.521758 16 17 18 19 16 S 0.000000 17 O 1.615058 0.000000 18 H 3.442318 1.981727 0.000000 19 H 2.451981 3.336844 4.667904 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 -3.017040 -1.022724 -0.014945 2 6 0 -1.717690 -1.518479 -0.011527 3 6 0 -0.605930 -0.645199 0.011491 4 6 0 -0.828323 0.738363 0.053481 5 6 0 -2.149933 1.231248 0.022719 6 6 0 -3.236304 0.362424 -0.008000 7 1 0 0.810449 -2.100802 -0.685267 8 1 0 -3.864292 -1.707066 -0.020779 9 1 0 -1.551380 -2.595193 -0.020142 10 6 0 0.742623 -1.257516 0.032966 11 6 0 0.265181 1.761765 0.192266 12 1 0 -2.322935 2.307502 0.026907 13 1 0 -4.251805 0.753302 -0.025018 14 1 0 0.293079 2.191665 1.212878 15 8 0 3.172009 -0.721820 0.502921 16 16 0 2.191091 -0.152957 -0.354053 17 8 0 1.587341 1.327352 -0.124743 18 1 0 0.117143 2.587775 -0.545570 19 1 0 0.921978 -1.733416 1.025699 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3854692 0.6694425 0.5361785 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8182859664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\xylylene-SO2-minimum-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.008974 -0.000182 0.008083 Ang= 1.38 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) = -0.652335082415E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9981 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 0.000167426 0.000222989 -0.000074561 2 6 0.000547319 0.000585256 -0.001253752 3 6 0.000436836 0.001441655 0.000754124 4 6 0.000567025 0.000267871 0.002610518 5 6 0.001356786 -0.000268725 -0.000228226 6 6 0.000419626 0.000002973 -0.000457166 7 1 -0.000103710 0.001042591 0.000640525 8 1 0.000041844 0.000048679 -0.000174081 9 1 0.000007652 0.000207255 -0.000118862 10 6 -0.000031755 0.000386409 -0.001708415 11 6 -0.001008080 -0.002729622 -0.002559376 12 1 0.000063689 -0.000131587 0.000384338 13 1 0.000064515 0.000011396 0.000100069 14 1 0.001703098 -0.002247837 0.000647122 15 8 0.025465090 -0.006412195 0.024279092 16 16 -0.026048326 -0.009140198 -0.023826796 17 8 -0.005439966 0.014425873 0.000666457 18 1 0.000760757 0.000126455 0.001685702 19 1 0.001030173 0.002160763 -0.001366712 ------------------------------------------------------------------- Cartesian Forces: Max 0.026048326 RMS 0.007133992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034860772 RMS 0.003995832 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.33D-02 DEPred=-1.87D-02 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 8.4853D-01 1.1857D+00 Trust test= 7.08D-01 RLast= 3.95D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00690 0.01007 0.01410 0.01565 0.01668 Eigenvalues --- 0.02024 0.02045 0.02070 0.02126 0.02130 Eigenvalues --- 0.02162 0.03826 0.05106 0.05914 0.06505 Eigenvalues --- 0.07171 0.10827 0.11209 0.12253 0.12515 Eigenvalues --- 0.13165 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19756 0.21999 0.22450 0.23041 0.24104 Eigenvalues --- 0.24610 0.24869 0.29075 0.30784 0.30925 Eigenvalues --- 0.31388 0.31689 0.33618 0.34839 0.34859 Eigenvalues --- 0.34948 0.35032 0.37488 0.40098 0.40759 Eigenvalues --- 0.41812 0.43775 0.45014 0.45913 0.46860 Eigenvalues --- 0.52592 RFO step: Lambda=-5.49372942D-03 EMin= 6.89787215D-03 Quartic linear search produced a step of -0.13601. Iteration 1 RMS(Cart)= 0.04016796 RMS(Int)= 0.00187650 Iteration 2 RMS(Cart)= 0.00214657 RMS(Int)= 0.00031068 Iteration 3 RMS(Cart)= 0.00000583 RMS(Int)= 0.00031065 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62807 -0.00035 -0.00001 -0.00032 -0.00029 2.62779 R2 2.65018 -0.00047 -0.00006 -0.00040 -0.00037 2.64980 R3 2.05815 -0.00006 -0.00001 -0.00010 -0.00011 2.05804 R4 2.67191 -0.00100 -0.00005 -0.00200 -0.00209 2.66982 R5 2.05889 -0.00020 0.00008 -0.00053 -0.00046 2.05843 R6 2.64930 -0.00106 -0.00056 -0.00321 -0.00365 2.64565 R7 2.79909 -0.00107 -0.00056 -0.00142 -0.00179 2.79729 R8 2.66614 -0.00169 -0.00055 -0.00306 -0.00365 2.66249 R9 2.84237 -0.00261 -0.00104 -0.01022 -0.01123 2.83114 R10 2.62937 -0.00059 -0.00004 -0.00103 -0.00103 2.62834 R11 2.05995 -0.00013 -0.00005 -0.00024 -0.00030 2.05965 R12 2.05652 -0.00006 -0.00001 -0.00012 -0.00012 2.05640 R13 2.09716 -0.00121 0.00092 -0.00503 -0.00410 2.09306 R14 3.51910 -0.00500 0.00088 -0.02892 -0.02805 3.49105 R15 2.10784 -0.00198 0.00046 -0.00699 -0.00653 2.10132 R16 2.09346 -0.00021 0.00127 -0.00403 -0.00276 2.09070 R17 2.69729 -0.00413 0.00163 -0.01472 -0.01327 2.68402 R18 2.11160 -0.00111 0.00235 -0.00895 -0.00660 2.10501 R19 2.68594 0.03486 0.03833 0.02226 0.06059 2.74653 R20 3.05202 0.01086 -0.00259 0.02185 0.01904 3.07106 A1 2.09226 -0.00019 -0.00006 0.00011 0.00006 2.09232 A2 2.09767 0.00010 -0.00005 0.00008 0.00002 2.09769 A3 2.09325 0.00009 0.00011 -0.00019 -0.00009 2.09316 A4 2.11123 -0.00002 0.00017 -0.00055 -0.00048 2.11075 A5 2.08850 0.00005 -0.00020 0.00066 0.00051 2.08900 A6 2.08343 -0.00004 0.00003 -0.00011 -0.00002 2.08341 A7 2.07749 -0.00005 -0.00041 -0.00001 -0.00043 2.07706 A8 2.04968 -0.00039 -0.00140 0.00217 0.00109 2.05078 A9 2.15550 0.00042 0.00185 -0.00206 -0.00054 2.15496 A10 2.08600 0.00034 0.00047 0.00235 0.00280 2.08879 A11 2.16387 0.00093 -0.00032 -0.00139 -0.00232 2.16155 A12 2.03234 -0.00125 -0.00020 0.00016 0.00030 2.03264 A13 2.11031 0.00009 -0.00003 -0.00095 -0.00110 2.10922 A14 2.08691 -0.00009 -0.00008 0.00039 0.00035 2.08726 A15 2.08596 0.00001 0.00011 0.00059 0.00074 2.08670 A16 2.08837 -0.00015 -0.00020 -0.00011 -0.00028 2.08809 A17 2.09505 0.00011 0.00016 0.00018 0.00033 2.09539 A18 2.09976 0.00004 0.00004 -0.00007 -0.00005 2.09971 A19 1.93948 0.00160 0.00089 0.00249 0.00375 1.94322 A20 2.04873 -0.00002 0.00047 -0.00365 -0.00351 2.04521 A21 1.91312 -0.00059 0.00183 0.00418 0.00578 1.91890 A22 1.84281 -0.00096 -0.00290 0.00385 0.00101 1.84382 A23 1.81520 0.00046 0.00179 0.00336 0.00514 1.82033 A24 1.88911 -0.00047 -0.00213 -0.00968 -0.01165 1.87746 A25 1.94696 0.00029 0.00144 -0.00589 -0.00439 1.94257 A26 2.03293 0.00120 -0.00471 0.00730 0.00137 2.03431 A27 1.92380 0.00036 0.00291 0.01074 0.01403 1.93783 A28 1.87486 -0.00148 0.00121 -0.02313 -0.02139 1.85346 A29 1.90160 0.00038 0.00176 0.00344 0.00518 1.90679 A30 1.77322 -0.00088 -0.00275 0.00848 0.00573 1.77895 A31 1.74579 0.00607 -0.01718 0.05476 0.03766 1.78345 A32 1.79607 0.00061 -0.00488 0.01548 0.00952 1.80560 A33 2.14031 -0.00691 0.01465 -0.08088 -0.06510 2.07521 A34 2.28732 -0.00340 0.00775 -0.02519 -0.01886 2.26846 D1 0.01039 -0.00031 0.00038 -0.00598 -0.00563 0.00476 D2 -3.13822 -0.00028 0.00075 -0.00570 -0.00502 3.13995 D3 -3.12885 -0.00014 0.00008 -0.00253 -0.00245 -3.13129 D4 0.00573 -0.00010 0.00044 -0.00224 -0.00184 0.00389 D5 -0.01691 0.00019 -0.00079 0.00979 0.00901 -0.00789 D6 3.12634 0.00024 -0.00054 0.00694 0.00642 3.13276 D7 3.12233 0.00001 -0.00049 0.00634 0.00584 3.12817 D8 -0.01760 0.00006 -0.00024 0.00350 0.00324 -0.01436 D9 0.01832 0.00001 0.00080 -0.01086 -0.01005 0.00827 D10 3.12680 -0.00055 0.00189 -0.00765 -0.00597 3.12084 D11 -3.11628 -0.00002 0.00044 -0.01115 -0.01066 -3.12694 D12 -0.00780 -0.00059 0.00152 -0.00794 -0.00657 -0.01437 D13 -0.04005 0.00038 -0.00158 0.02356 0.02205 -0.01800 D14 3.05234 0.00056 -0.00289 0.05174 0.04887 3.10121 D15 3.13678 0.00100 -0.00268 0.02005 0.01767 -3.12873 D16 -0.05402 0.00118 -0.00399 0.04823 0.04450 -0.00952 D17 0.76386 -0.00080 0.00401 -0.04821 -0.04418 0.71968 D18 2.88677 -0.00076 0.00117 -0.04366 -0.04235 2.84442 D19 -1.23274 -0.00193 0.00020 -0.05614 -0.05602 -1.28876 D20 -2.41245 -0.00141 0.00511 -0.04479 -0.03989 -2.45234 D21 -0.28954 -0.00137 0.00227 -0.04025 -0.03806 -0.32760 D22 1.87413 -0.00253 0.00130 -0.05273 -0.05173 1.82240 D23 0.03411 -0.00051 0.00120 -0.02011 -0.01899 0.01512 D24 -3.11159 -0.00027 0.00098 -0.01046 -0.00952 -3.12111 D25 -3.06191 -0.00073 0.00242 -0.04616 -0.04380 -3.10571 D26 0.07557 -0.00049 0.00220 -0.03651 -0.03432 0.04125 D27 -1.83480 0.00142 0.00013 0.05676 0.05724 -1.77756 D28 0.32600 0.00060 -0.00077 0.02567 0.02532 0.35132 D29 2.33344 0.00050 -0.00523 0.04900 0.04393 2.37737 D30 1.25897 0.00163 -0.00112 0.08421 0.08334 1.34231 D31 -2.86341 0.00082 -0.00202 0.05311 0.05142 -2.81199 D32 -0.85598 0.00071 -0.00648 0.07644 0.07003 -0.78595 D33 -0.00532 0.00022 0.00001 0.00328 0.00331 -0.00202 D34 3.13461 0.00018 -0.00024 0.00613 0.00591 3.14052 D35 3.14038 -0.00001 0.00023 -0.00637 -0.00617 3.13421 D36 -0.00288 -0.00006 -0.00002 -0.00352 -0.00356 -0.00644 D37 2.54317 -0.00502 0.00898 -0.08454 -0.07615 2.46703 D38 0.32600 -0.00021 0.00099 -0.02478 -0.02419 0.30181 D39 -1.56777 -0.00369 0.00812 -0.08063 -0.07281 -1.64058 D40 2.49824 0.00112 0.00013 -0.02086 -0.02085 2.47739 D41 0.36744 -0.00380 0.00798 -0.07915 -0.07145 0.29599 D42 -1.84973 0.00101 -0.00002 -0.01938 -0.01950 -1.86923 D43 -0.22626 -0.00195 0.00574 -0.11456 -0.10852 -0.33478 D44 1.97119 -0.00191 0.00518 -0.13650 -0.13101 1.84018 D45 -2.31664 -0.00241 0.00635 -0.13746 -0.13065 -2.44729 D46 -0.07741 0.00167 -0.00552 0.10516 0.09947 0.02207 D47 -2.01521 -0.00319 0.01455 0.06256 0.07675 -1.93845 Item Value Threshold Converged? Maximum Force 0.034861 0.000450 NO RMS Force 0.003996 0.000300 NO Maximum Displacement 0.182727 0.001800 NO RMS Displacement 0.040733 0.001200 NO Predicted change in Energy=-3.186707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992562 -1.119037 -0.061916 2 6 0 -1.676934 -1.569357 -0.064040 3 6 0 -0.597888 -0.660048 0.005605 4 6 0 -0.869600 0.710904 0.087538 5 6 0 -2.205261 1.159219 0.077101 6 6 0 -3.260255 0.255791 0.004361 7 1 0 0.869745 -2.066712 -0.686117 8 1 0 -3.815251 -1.831269 -0.106363 9 1 0 -1.472561 -2.638116 -0.114063 10 6 0 0.770737 -1.223655 0.025379 11 6 0 0.187359 1.764846 0.216241 12 1 0 -2.414638 2.227915 0.121579 13 1 0 -4.288560 0.611773 -0.002107 14 1 0 0.269154 2.126843 1.258487 15 8 0 3.190051 -0.506535 0.565022 16 16 0 2.162543 -0.074164 -0.367533 17 8 0 1.501113 1.398398 -0.180101 18 1 0 -0.023959 2.627141 -0.456524 19 1 0 0.979994 -1.676870 1.018999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390564 0.000000 3 C 2.439200 1.412811 0.000000 4 C 2.806775 2.423706 1.400018 0.000000 5 C 2.414460 2.782835 2.428681 1.408931 0.000000 6 C 1.402215 2.417178 2.815486 2.435010 1.390857 7 H 4.025560 2.668317 2.147354 3.367345 4.521592 8 H 1.089067 2.154714 3.425745 3.895780 3.401286 9 H 2.149587 1.089274 2.166132 3.408832 3.872098 10 C 3.765765 2.473581 1.480263 2.537141 3.812785 11 C 4.301866 3.830281 2.557556 1.498173 2.471998 12 H 3.401435 3.872717 3.413849 2.165554 1.089922 13 H 2.163074 3.403197 3.903671 3.421571 2.155482 14 H 4.787275 4.381579 3.176199 2.161659 2.907697 15 O 6.244431 5.021240 3.832100 4.265081 5.667644 16 S 5.268802 4.131501 2.846484 3.165014 4.560334 17 O 5.152141 4.349830 2.945758 2.482853 3.722978 18 H 4.796058 4.527357 3.368764 2.164043 2.682840 19 H 4.154607 2.871202 2.133215 3.160709 4.367657 6 7 8 9 10 6 C 0.000000 7 H 4.788286 0.000000 8 H 2.162430 4.726599 0.000000 9 H 3.403612 2.477931 2.477753 0.000000 10 C 4.293961 1.107599 4.627942 2.655660 0.000000 11 C 3.769374 3.995089 5.390455 4.717044 3.050884 12 H 2.148972 5.466568 4.300076 4.961985 4.697787 13 H 1.088198 5.852372 2.490652 4.301646 5.382010 14 H 4.186931 4.661341 5.849089 5.255692 3.605271 15 O 6.519350 3.063221 7.161001 5.171532 2.580417 16 S 5.445541 2.396471 6.236158 4.455567 1.847386 17 O 4.900020 3.558323 6.220925 5.014034 2.729621 18 H 4.038481 4.783689 5.862929 5.471623 3.961364 19 H 4.769107 1.752585 4.927947 2.867551 1.111968 11 12 13 14 15 11 C 0.000000 12 H 2.644576 0.000000 13 H 4.627213 2.477660 0.000000 14 H 1.106349 2.916421 4.965610 0.000000 15 O 3.781134 6.251911 7.582998 3.993395 0.000000 16 S 2.761178 5.146784 6.497752 3.327656 1.453401 17 O 1.420324 4.014002 5.845576 2.029259 2.652638 18 H 1.113922 2.491772 4.738673 1.810380 4.603623 19 H 3.621892 5.251308 5.834227 3.876968 2.541679 16 17 18 19 16 S 0.000000 17 O 1.625133 0.000000 18 H 3.476458 1.977894 0.000000 19 H 2.426842 3.341658 4.659357 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 -3.019924 -1.005746 -0.032831 2 6 0 -1.724769 -1.511937 -0.029309 3 6 0 -0.607613 -0.648491 0.020260 4 6 0 -0.820195 0.734157 0.076329 5 6 0 -2.135490 1.238962 0.060333 6 6 0 -3.228373 0.380302 0.007501 7 1 0 0.796346 -2.129719 -0.647568 8 1 0 -3.872452 -1.682825 -0.061606 9 1 0 -1.566441 -2.589230 -0.059155 10 6 0 0.735716 -1.269693 0.047741 11 6 0 0.281265 1.744157 0.182201 12 1 0 -2.298835 2.316300 0.084648 13 1 0 -4.240530 0.779792 -0.003455 14 1 0 0.381740 2.122261 1.217069 15 8 0 3.185165 -0.646583 0.567821 16 16 0 2.174160 -0.188599 -0.370525 17 8 0 1.576895 1.314257 -0.210036 18 1 0 0.104899 2.601635 -0.506601 19 1 0 0.928523 -1.712294 1.049441 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3932320 0.6699890 0.5392002 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.9772471679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\xylylene-SO2-minimum-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003770 -0.000813 0.001239 Ang= 0.46 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) = -0.695885840941E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9980 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 -0.000188460 0.000038712 0.000287319 2 6 0.000259230 -0.000268514 -0.000859278 3 6 -0.000264649 -0.000070541 0.000141152 4 6 -0.000609296 -0.000003684 -0.000138418 5 6 -0.000278323 0.000233786 -0.000863329 6 6 -0.000263801 -0.000240527 -0.000169688 7 1 -0.000296107 -0.000332658 -0.000318800 8 1 -0.000010191 -0.000010008 -0.000247033 9 1 -0.000080992 -0.000013833 -0.000084152 10 6 0.002735746 0.000757568 0.000201828 11 6 0.000199772 -0.000450940 0.003496172 12 1 -0.000069712 0.000064869 0.000464634 13 1 -0.000075928 -0.000002705 0.000142682 14 1 -0.000340591 0.000033110 0.002503992 15 8 0.001568191 0.002977368 0.006740894 16 16 -0.001879272 -0.013804295 -0.008807172 17 8 -0.000690906 0.010128138 -0.003848682 18 1 0.000409552 0.000829783 0.000429270 19 1 -0.000124263 0.000134372 0.000928605 ------------------------------------------------------------------- Cartesian Forces: Max 0.013804295 RMS 0.002896823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009073964 RMS 0.001573232 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.36D-03 DEPred=-3.19D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 1.4270D+00 1.0983D+00 Trust test= 1.37D+00 RLast= 3.66D-01 DXMaxT set to 1.10D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00621 0.00740 0.01315 0.01452 0.01634 Eigenvalues --- 0.02024 0.02043 0.02073 0.02126 0.02130 Eigenvalues --- 0.02162 0.03853 0.05049 0.05392 0.06498 Eigenvalues --- 0.07153 0.10715 0.11054 0.11946 0.12418 Eigenvalues --- 0.12969 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19556 0.22000 0.22482 0.23122 0.23855 Eigenvalues --- 0.24412 0.24704 0.29036 0.30784 0.30932 Eigenvalues --- 0.31543 0.31924 0.33595 0.34839 0.34859 Eigenvalues --- 0.34948 0.35031 0.37941 0.40152 0.40757 Eigenvalues --- 0.43741 0.44701 0.45912 0.46744 0.47747 Eigenvalues --- 0.58168 RFO step: Lambda=-4.58148024D-03 EMin= 6.20724448D-03 Quartic linear search produced a step of 0.95608. Iteration 1 RMS(Cart)= 0.07976204 RMS(Int)= 0.01368444 Iteration 2 RMS(Cart)= 0.01344392 RMS(Int)= 0.00185405 Iteration 3 RMS(Cart)= 0.00023328 RMS(Int)= 0.00184163 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00184163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62779 0.00017 -0.00028 0.00105 0.00118 2.62897 R2 2.64980 -0.00002 -0.00036 0.00072 0.00107 2.65087 R3 2.05804 0.00002 -0.00011 0.00017 0.00006 2.05810 R4 2.66982 0.00022 -0.00200 0.00091 -0.00137 2.66845 R5 2.05843 0.00000 -0.00044 0.00007 -0.00037 2.05806 R6 2.64565 0.00154 -0.00349 0.00328 -0.00005 2.64560 R7 2.79729 0.00070 -0.00172 0.00407 0.00374 2.80103 R8 2.66249 0.00070 -0.00349 0.00316 -0.00074 2.66175 R9 2.83114 0.00206 -0.01074 0.00844 -0.00275 2.82839 R10 2.62834 0.00042 -0.00098 0.00197 0.00127 2.62961 R11 2.05965 0.00010 -0.00028 0.00056 0.00028 2.05993 R12 2.05640 0.00007 -0.00012 0.00038 0.00026 2.05666 R13 2.09306 0.00043 -0.00392 0.00210 -0.00182 2.09123 R14 3.49105 -0.00242 -0.02682 -0.01584 -0.04208 3.44897 R15 2.10132 0.00075 -0.00624 0.00438 -0.00186 2.09946 R16 2.09070 0.00234 -0.00264 0.01170 0.00906 2.09976 R17 2.68402 0.00208 -0.01269 0.00932 -0.00466 2.67936 R18 2.10501 0.00031 -0.00631 -0.00001 -0.00632 2.09869 R19 2.74653 0.00455 0.05792 -0.01934 0.03858 2.78511 R20 3.07106 0.00907 0.01820 0.03164 0.04876 3.11982 A1 2.09232 0.00010 0.00006 0.00080 0.00111 2.09344 A2 2.09769 -0.00006 0.00001 -0.00045 -0.00056 2.09713 A3 2.09316 -0.00004 -0.00009 -0.00036 -0.00057 2.09259 A4 2.11075 0.00012 -0.00046 -0.00100 -0.00222 2.10853 A5 2.08900 -0.00015 0.00048 -0.00042 0.00044 2.08944 A6 2.08341 0.00003 -0.00002 0.00140 0.00176 2.08518 A7 2.07706 0.00004 -0.00041 0.00147 0.00104 2.07810 A8 2.05078 -0.00062 0.00105 0.00241 0.00620 2.05698 A9 2.15496 0.00056 -0.00052 -0.00423 -0.00754 2.14742 A10 2.08879 -0.00056 0.00267 -0.00109 0.00218 2.09097 A11 2.16155 0.00080 -0.00222 -0.00627 -0.01314 2.14841 A12 2.03264 -0.00024 0.00029 0.00727 0.01116 2.04380 A13 2.10922 0.00018 -0.00105 -0.00076 -0.00281 2.10640 A14 2.08726 -0.00005 0.00034 0.00095 0.00177 2.08903 A15 2.08670 -0.00013 0.00071 -0.00014 0.00105 2.08774 A16 2.08809 0.00011 -0.00027 0.00083 0.00069 2.08877 A17 2.09539 -0.00008 0.00032 -0.00069 -0.00043 2.09495 A18 2.09971 -0.00004 -0.00005 -0.00014 -0.00025 2.09946 A19 1.94322 0.00085 0.00358 -0.00379 0.00163 1.94485 A20 2.04521 -0.00040 -0.00336 -0.00693 -0.01196 2.03326 A21 1.91890 -0.00113 0.00553 -0.00445 0.00009 1.91899 A22 1.84382 -0.00065 0.00097 -0.00162 -0.00031 1.84350 A23 1.82033 0.00021 0.00491 0.00366 0.00839 1.82872 A24 1.87746 0.00123 -0.01114 0.01493 0.00445 1.88191 A25 1.94257 -0.00013 -0.00420 0.00340 0.00002 1.94259 A26 2.03431 -0.00040 0.00131 -0.01075 -0.01784 2.01646 A27 1.93783 0.00020 0.01341 -0.00305 0.01312 1.95095 A28 1.85346 0.00125 -0.02045 0.02287 0.00615 1.85961 A29 1.90679 -0.00009 0.00495 -0.00278 0.00165 1.90844 A30 1.77895 -0.00084 0.00548 -0.00979 -0.00289 1.77606 A31 1.78345 0.00085 0.03600 -0.00030 0.03542 1.81886 A32 1.80560 0.00174 0.00910 0.00613 0.00861 1.81421 A33 2.07521 -0.00543 -0.06224 -0.10066 -0.15954 1.91567 A34 2.26846 -0.00326 -0.01803 -0.02665 -0.05261 2.21585 D1 0.00476 -0.00017 -0.00538 -0.00345 -0.00902 -0.00426 D2 3.13995 -0.00015 -0.00480 -0.00643 -0.01166 3.12829 D3 -3.13129 -0.00012 -0.00234 -0.00334 -0.00564 -3.13694 D4 0.00389 -0.00011 -0.00176 -0.00631 -0.00828 -0.00439 D5 -0.00789 0.00010 0.00862 0.00836 0.01713 0.00923 D6 3.13276 0.00020 0.00613 0.01047 0.01673 -3.13370 D7 3.12817 0.00005 0.00558 0.00825 0.01376 -3.14125 D8 -0.01436 0.00016 0.00310 0.01036 0.01336 -0.00100 D9 0.00827 0.00006 -0.00961 -0.00873 -0.01836 -0.01009 D10 3.12084 -0.00045 -0.00570 -0.02130 -0.02810 3.09274 D11 -3.12694 0.00005 -0.01019 -0.00576 -0.01572 3.14052 D12 -0.01437 -0.00046 -0.00629 -0.01833 -0.02547 -0.03984 D13 -0.01800 0.00013 0.02108 0.01588 0.03734 0.01934 D14 3.10121 -0.00015 0.04673 0.01030 0.05718 -3.12479 D15 -3.12873 0.00068 0.01690 0.02912 0.04736 -3.08137 D16 -0.00952 0.00040 0.04254 0.02354 0.06721 0.05769 D17 0.71968 -0.00080 -0.04224 -0.05188 -0.09402 0.62567 D18 2.84442 -0.00128 -0.04049 -0.06268 -0.10229 2.74213 D19 -1.28876 -0.00088 -0.05356 -0.05146 -0.10530 -1.39406 D20 -2.45234 -0.00134 -0.03814 -0.06495 -0.10401 -2.55635 D21 -0.32760 -0.00182 -0.03639 -0.07575 -0.11228 -0.43988 D22 1.82240 -0.00141 -0.04946 -0.06453 -0.11529 1.70711 D23 0.01512 -0.00020 -0.01816 -0.01120 -0.02972 -0.01460 D24 -3.12111 -0.00035 -0.00910 -0.02150 -0.03073 3.13135 D25 -3.10571 0.00005 -0.04187 -0.00586 -0.04810 3.12938 D26 0.04125 -0.00011 -0.03281 -0.01617 -0.04910 -0.00786 D27 -1.77756 0.00046 0.05472 0.06394 0.12075 -1.65681 D28 0.35132 0.00174 0.02421 0.08955 0.11546 0.46679 D29 2.37737 0.00053 0.04200 0.06726 0.10931 2.48668 D30 1.34231 0.00019 0.07968 0.05843 0.14000 1.48231 D31 -2.81199 0.00146 0.04916 0.08404 0.13471 -2.67728 D32 -0.78595 0.00025 0.06696 0.06175 0.12856 -0.65739 D33 -0.00202 0.00008 0.00316 -0.00108 0.00218 0.00016 D34 3.14052 -0.00003 0.00565 -0.00320 0.00259 -3.14008 D35 3.13421 0.00024 -0.00590 0.00922 0.00319 3.13740 D36 -0.00644 0.00013 -0.00341 0.00711 0.00359 -0.00285 D37 2.46703 -0.00392 -0.07280 -0.08716 -0.16234 2.30469 D38 0.30181 0.00102 -0.02313 0.02227 -0.00383 0.29797 D39 -1.64058 -0.00360 -0.06961 -0.09832 -0.16866 -1.80925 D40 2.47739 0.00133 -0.01994 0.01112 -0.01016 2.46722 D41 0.29599 -0.00313 -0.06832 -0.08862 -0.15742 0.13857 D42 -1.86923 0.00180 -0.01864 0.02082 0.00109 -1.86815 D43 -0.33478 -0.00185 -0.10375 -0.15336 -0.25439 -0.58917 D44 1.84018 -0.00130 -0.12526 -0.13790 -0.26180 1.57837 D45 -2.44729 -0.00129 -0.12491 -0.13671 -0.25895 -2.70624 D46 0.02207 0.00075 0.09511 0.09393 0.18721 0.20927 D47 -1.93845 0.00112 0.07338 0.13889 0.21078 -1.72767 Item Value Threshold Converged? Maximum Force 0.009074 0.000450 NO RMS Force 0.001573 0.000300 NO Maximum Displacement 0.436529 0.001800 NO RMS Displacement 0.087400 0.001200 NO Predicted change in Energy=-3.843777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997173 -1.112538 -0.104251 2 6 0 -1.684588 -1.573545 -0.102887 3 6 0 -0.601992 -0.673426 0.005523 4 6 0 -0.864915 0.698401 0.100068 5 6 0 -2.196683 1.156971 0.109431 6 6 0 -3.256893 0.261398 0.008159 7 1 0 0.860365 -2.137327 -0.576620 8 1 0 -3.824260 -1.816596 -0.184047 9 1 0 -1.487592 -2.642035 -0.177831 10 6 0 0.766496 -1.239874 0.064009 11 6 0 0.212934 1.732300 0.197328 12 1 0 -2.399515 2.224756 0.192781 13 1 0 -4.283399 0.622952 0.014650 14 1 0 0.420991 2.000229 1.255426 15 8 0 3.125542 -0.275533 0.637632 16 16 0 2.128077 -0.132991 -0.437953 17 8 0 1.457127 1.374371 -0.380763 18 1 0 -0.044783 2.651002 -0.370963 19 1 0 0.983488 -1.601447 1.091856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391190 0.000000 3 C 2.437573 1.412084 0.000000 4 C 2.804955 2.423797 1.399992 0.000000 5 C 2.416013 2.786224 2.429854 1.408538 0.000000 6 C 1.402780 2.418986 2.814677 2.433306 1.391529 7 H 4.019195 2.649350 2.149507 3.387602 4.546274 8 H 1.089099 2.154962 3.424294 3.894053 3.402534 9 H 2.150258 1.089079 2.166409 3.409320 3.875278 10 C 3.769580 2.479315 1.482243 2.533715 3.811477 11 C 4.299866 3.823524 2.547236 1.496718 2.478908 12 H 3.403374 3.876291 3.415496 2.166414 1.090070 13 H 2.163432 3.404737 3.903004 3.420383 2.156048 14 H 4.818909 4.364669 3.123649 2.164062 2.979363 15 O 6.224035 5.036919 3.801630 4.142616 5.536889 16 S 5.228677 4.089484 2.818158 3.152567 4.546117 17 O 5.109008 4.317151 2.929618 2.465768 3.692949 18 H 4.790822 4.539562 3.391761 2.169594 2.663377 19 H 4.185136 2.923494 2.134265 3.112802 4.322906 6 7 8 9 10 6 C 0.000000 7 H 4.800798 0.000000 8 H 2.162616 4.711974 0.000000 9 H 3.405135 2.434474 2.478186 0.000000 10 C 4.294718 1.106634 4.633485 2.665607 0.000000 11 C 3.773465 3.999021 5.388789 4.708221 3.026222 12 H 2.150339 5.499687 4.301677 4.965341 4.695090 13 H 1.088337 5.867456 2.490318 4.302758 5.382750 14 H 4.255119 4.546296 5.887477 5.219917 3.469454 15 O 6.435838 3.173596 7.165876 5.248458 2.612296 16 S 5.417791 2.375644 6.191067 4.408631 1.825118 17 O 4.859213 3.567423 6.173655 4.984382 2.740268 18 H 4.021392 4.877466 5.854811 5.489557 3.998286 19 H 4.756619 1.756741 4.978821 2.966676 1.110986 11 12 13 14 15 11 C 0.000000 12 H 2.658463 0.000000 13 H 4.634764 2.479219 0.000000 14 H 1.111146 3.022396 5.056451 0.000000 15 O 3.564905 6.080755 7.489178 3.588225 0.000000 16 S 2.747847 5.143528 6.471733 3.214390 1.473817 17 O 1.417856 3.990713 5.802983 2.035286 2.557913 18 H 1.110579 2.458506 4.714610 1.812620 4.430895 19 H 3.536637 5.185834 5.817940 3.649004 2.559836 16 17 18 19 16 S 0.000000 17 O 1.650935 0.000000 18 H 3.532199 1.971197 0.000000 19 H 2.409722 3.353869 4.613080 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 -3.025410 -0.957845 -0.065248 2 6 0 -1.741590 -1.493590 -0.051323 3 6 0 -0.609034 -0.655315 0.041383 4 6 0 -0.792545 0.731028 0.107366 5 6 0 -2.095668 1.265666 0.104168 6 6 0 -3.205623 0.430784 0.018562 7 1 0 0.767214 -2.212638 -0.507314 8 1 0 -3.891613 -1.614561 -0.132713 9 1 0 -1.606433 -2.572964 -0.104040 10 6 0 0.724444 -1.298357 0.114698 11 6 0 0.342999 1.702878 0.186191 12 1 0 -2.236703 2.344844 0.165290 13 1 0 -4.209582 0.850940 0.015206 14 1 0 0.564835 1.979952 1.239122 15 8 0 3.134447 -0.460016 0.674310 16 16 0 2.148204 -0.282260 -0.406369 17 8 0 1.565207 1.262110 -0.381479 18 1 0 0.139389 2.623091 -0.401293 19 1 0 0.918944 -1.650741 1.150211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4003733 0.6765335 0.5497840 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7358883751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\xylylene-SO2-minimum-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.012107 -0.000680 0.004865 Ang= 1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741961394157E-01 A.U. after 17 cycles NFock= 16 Conv=0.96D-08 -V/T= 0.9978 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 -0.000166225 0.000573287 0.000432687 2 6 0.000328293 -0.000102545 -0.000407481 3 6 -0.001021659 -0.001319717 0.000255355 4 6 -0.002060591 0.000612364 -0.001473707 5 6 -0.000251794 -0.000408260 -0.001062177 6 6 0.000043561 -0.000715745 0.000081204 7 1 -0.000774770 -0.001872867 -0.000304574 8 1 0.000010230 0.000012600 -0.000177267 9 1 -0.000122861 -0.000001237 -0.000072121 10 6 0.000957793 -0.000483833 -0.000194294 11 6 0.002241400 0.000345238 0.008363135 12 1 0.000083344 -0.000050842 0.000015008 13 1 -0.000024475 -0.000027755 0.000063640 14 1 -0.001102314 0.000023978 0.000884049 15 8 -0.007150198 -0.000054685 -0.005852818 16 16 0.010943534 -0.002333296 0.007066799 17 8 -0.000860199 0.004729424 -0.009774833 18 1 -0.000229465 0.001672125 -0.000062530 19 1 -0.000843604 -0.000598233 0.002219927 ------------------------------------------------------------------- Cartesian Forces: Max 0.010943534 RMS 0.002910728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009105253 RMS 0.001463049 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.61D-03 DEPred=-3.84D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.61D-01 DXNew= 1.8471D+00 2.2819D+00 Trust test= 1.20D+00 RLast= 7.61D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00421 0.00763 0.01342 0.01457 0.01646 Eigenvalues --- 0.02026 0.02046 0.02073 0.02126 0.02130 Eigenvalues --- 0.02162 0.03934 0.05423 0.06142 0.06545 Eigenvalues --- 0.07178 0.10745 0.11548 0.11956 0.12313 Eigenvalues --- 0.12772 0.15999 0.15999 0.16000 0.16001 Eigenvalues --- 0.19676 0.22000 0.22432 0.22900 0.23149 Eigenvalues --- 0.24147 0.24648 0.29065 0.30823 0.30960 Eigenvalues --- 0.31539 0.31855 0.33479 0.34841 0.34860 Eigenvalues --- 0.34948 0.35032 0.37613 0.40162 0.40770 Eigenvalues --- 0.43739 0.44724 0.45912 0.46522 0.46894 Eigenvalues --- 0.62628 RFO step: Lambda=-1.89656454D-03 EMin= 4.21350602D-03 Quartic linear search produced a step of 0.48874. Iteration 1 RMS(Cart)= 0.06911688 RMS(Int)= 0.01016509 Iteration 2 RMS(Cart)= 0.01056731 RMS(Int)= 0.00238854 Iteration 3 RMS(Cart)= 0.00013886 RMS(Int)= 0.00238527 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00238527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62897 -0.00009 0.00058 -0.00022 0.00093 2.62990 R2 2.65087 -0.00070 0.00052 -0.00169 -0.00022 2.65065 R3 2.05810 0.00000 0.00003 -0.00009 -0.00006 2.05804 R4 2.66845 -0.00007 -0.00067 -0.00152 -0.00255 2.66590 R5 2.05806 -0.00002 -0.00018 -0.00024 -0.00042 2.05764 R6 2.64560 0.00183 -0.00002 0.00224 0.00218 2.64778 R7 2.80103 0.00069 0.00183 0.00157 0.00534 2.80637 R8 2.66175 0.00017 -0.00036 -0.00190 -0.00284 2.65891 R9 2.82839 0.00330 -0.00134 0.00705 0.00469 2.83307 R10 2.62961 0.00019 0.00062 0.00003 0.00102 2.63063 R11 2.05993 -0.00006 0.00014 -0.00049 -0.00035 2.05958 R12 2.05666 0.00001 0.00013 -0.00008 0.00005 2.05671 R13 2.09123 0.00163 -0.00089 0.00503 0.00414 2.09537 R14 3.44897 0.00282 -0.02057 0.01832 -0.00093 3.44804 R15 2.09946 0.00208 -0.00091 0.00580 0.00489 2.10435 R16 2.09976 0.00064 0.00443 -0.00098 0.00345 2.10322 R17 2.67936 0.00449 -0.00228 0.00845 0.00414 2.68350 R18 2.09869 0.00147 -0.00309 0.00452 0.00143 2.10012 R19 2.78511 -0.00911 0.01886 -0.01160 0.00726 2.79237 R20 3.11982 0.00545 0.02383 0.01502 0.03759 3.15740 A1 2.09344 0.00008 0.00054 0.00032 0.00127 2.09470 A2 2.09713 -0.00005 -0.00027 -0.00016 -0.00064 2.09649 A3 2.09259 -0.00004 -0.00028 -0.00013 -0.00061 2.09198 A4 2.10853 0.00007 -0.00109 -0.00151 -0.00353 2.10500 A5 2.08944 -0.00016 0.00022 -0.00002 0.00065 2.09010 A6 2.08518 0.00009 0.00086 0.00154 0.00287 2.08804 A7 2.07810 0.00019 0.00051 0.00194 0.00246 2.08056 A8 2.05698 -0.00061 0.00303 0.00352 0.01021 2.06719 A9 2.14742 0.00041 -0.00369 -0.00565 -0.01312 2.13430 A10 2.09097 -0.00098 0.00106 -0.00170 0.00063 2.09160 A11 2.14841 0.00081 -0.00642 -0.00589 -0.01895 2.12946 A12 2.04380 0.00017 0.00546 0.00757 0.01832 2.06212 A13 2.10640 0.00041 -0.00137 0.00006 -0.00267 2.10374 A14 2.08903 -0.00028 0.00087 -0.00088 0.00066 2.08969 A15 2.08774 -0.00013 0.00051 0.00083 0.00201 2.08975 A16 2.08877 0.00023 0.00034 0.00094 0.00148 2.09025 A17 2.09495 -0.00014 -0.00021 -0.00059 -0.00091 2.09405 A18 2.09946 -0.00008 -0.00012 -0.00035 -0.00058 2.09888 A19 1.94485 -0.00040 0.00079 -0.00139 0.00144 1.94629 A20 2.03326 -0.00061 -0.00584 -0.01008 -0.01756 2.01569 A21 1.91899 -0.00094 0.00005 -0.00966 -0.01067 1.90833 A22 1.84350 0.00076 -0.00015 0.01177 0.01204 1.85555 A23 1.82872 -0.00011 0.00410 0.00032 0.00416 1.83288 A24 1.88191 0.00144 0.00217 0.01104 0.01358 1.89549 A25 1.94259 -0.00019 0.00001 0.00498 0.00654 1.94913 A26 2.01646 -0.00067 -0.00872 -0.01550 -0.03589 1.98057 A27 1.95095 -0.00025 0.00641 -0.00271 0.00732 1.95827 A28 1.85961 0.00205 0.00301 0.02099 0.02857 1.88818 A29 1.90844 -0.00029 0.00081 -0.00239 -0.00234 1.90610 A30 1.77606 -0.00058 -0.00141 -0.00510 -0.00367 1.77240 A31 1.81886 -0.00172 0.01731 0.00020 0.01647 1.83533 A32 1.81421 0.00146 0.00421 0.00105 -0.00290 1.81130 A33 1.91567 0.00023 -0.07797 0.00705 -0.06714 1.84853 A34 2.21585 -0.00267 -0.02571 -0.02900 -0.06492 2.15093 D1 -0.00426 0.00003 -0.00441 0.00216 -0.00240 -0.00666 D2 3.12829 -0.00001 -0.00570 0.00261 -0.00345 3.12485 D3 -3.13694 -0.00004 -0.00276 -0.00277 -0.00549 3.14075 D4 -0.00439 -0.00008 -0.00405 -0.00231 -0.00654 -0.01093 D5 0.00923 0.00002 0.00837 -0.00049 0.00800 0.01724 D6 -3.13370 0.00002 0.00817 -0.00119 0.00708 -3.12662 D7 -3.14125 0.00010 0.00673 0.00442 0.01109 -3.13016 D8 -0.00100 0.00010 0.00653 0.00372 0.01016 0.00917 D9 -0.01009 -0.00004 -0.00897 -0.00031 -0.00927 -0.01936 D10 3.09274 -0.00025 -0.01373 -0.00593 -0.02062 3.07211 D11 3.14052 0.00000 -0.00769 -0.00075 -0.00822 3.13231 D12 -0.03984 -0.00021 -0.01245 -0.00637 -0.01957 -0.05941 D13 0.01934 -0.00001 0.01825 -0.00318 0.01533 0.03467 D14 -3.12479 -0.00025 0.02795 -0.01184 0.01642 -3.10837 D15 -3.08137 0.00023 0.02315 0.00252 0.02658 -3.05479 D16 0.05769 -0.00002 0.03285 -0.00614 0.02767 0.08536 D17 0.62567 -0.00079 -0.04595 -0.04207 -0.08802 0.53765 D18 2.74213 -0.00056 -0.04999 -0.03498 -0.08395 2.65818 D19 -1.39406 0.00015 -0.05147 -0.03574 -0.08746 -1.48152 D20 -2.55635 -0.00101 -0.05083 -0.04773 -0.09935 -2.65570 D21 -0.43988 -0.00077 -0.05488 -0.04064 -0.09528 -0.53516 D22 1.70711 -0.00007 -0.05635 -0.04140 -0.09879 1.60832 D23 -0.01460 0.00006 -0.01453 0.00489 -0.00986 -0.02446 D24 3.13135 -0.00007 -0.01502 0.00133 -0.01371 3.11764 D25 3.12938 0.00029 -0.02351 0.01306 -0.01085 3.11852 D26 -0.00786 0.00016 -0.02400 0.00950 -0.01470 -0.02256 D27 -1.65681 -0.00003 0.05901 0.07257 0.13379 -1.52303 D28 0.46679 0.00206 0.05643 0.09302 0.14999 0.61677 D29 2.48668 0.00066 0.05343 0.07400 0.12670 2.61338 D30 1.48231 -0.00027 0.06842 0.06412 0.13484 1.61714 D31 -2.67728 0.00181 0.06584 0.08457 0.15104 -2.52624 D32 -0.65739 0.00042 0.06283 0.06555 0.12775 -0.52964 D33 0.00016 -0.00006 0.00107 -0.00301 -0.00187 -0.00171 D34 -3.14008 -0.00006 0.00126 -0.00231 -0.00094 -3.14103 D35 3.13740 0.00007 0.00156 0.00054 0.00198 3.13937 D36 -0.00285 0.00006 0.00176 0.00125 0.00290 0.00006 D37 2.30469 0.00009 -0.07934 0.01739 -0.06473 2.23996 D38 0.29797 -0.00007 -0.00187 0.00912 0.00409 0.30206 D39 -1.80925 -0.00025 -0.08243 0.01808 -0.06531 -1.87456 D40 2.46722 -0.00041 -0.00497 0.00980 0.00351 2.47073 D41 0.13857 0.00059 -0.07694 0.02854 -0.04888 0.08969 D42 -1.86815 0.00043 0.00053 0.02026 0.01994 -1.84821 D43 -0.58917 -0.00196 -0.12433 -0.12693 -0.24741 -0.83658 D44 1.57837 -0.00107 -0.12795 -0.11468 -0.24183 1.33655 D45 -2.70624 -0.00090 -0.12656 -0.11182 -0.23544 -2.94168 D46 0.20927 0.00143 0.09150 0.07463 0.16299 0.37227 D47 -1.72767 0.00259 0.10302 0.07105 0.17172 -1.55595 Item Value Threshold Converged? Maximum Force 0.009105 0.000450 NO RMS Force 0.001463 0.000300 NO Maximum Displacement 0.314594 0.001800 NO RMS Displacement 0.075750 0.001200 NO Predicted change in Energy=-1.722318D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000675 -1.108475 -0.136646 2 6 0 -1.690676 -1.578089 -0.124690 3 6 0 -0.608157 -0.683555 0.009962 4 6 0 -0.864737 0.690369 0.108516 5 6 0 -2.192492 1.155969 0.114442 6 6 0 -3.255052 0.264742 -0.006117 7 1 0 0.856405 -2.193460 -0.456884 8 1 0 -3.830372 -1.806053 -0.241809 9 1 0 -1.498823 -2.646460 -0.210591 10 6 0 0.763974 -1.243242 0.107062 11 6 0 0.239159 1.699542 0.211364 12 1 0 -2.390618 2.223083 0.213751 13 1 0 -4.280321 0.629900 -0.001519 14 1 0 0.550987 1.861538 1.267409 15 8 0 3.085720 -0.109057 0.602788 16 16 0 2.099746 -0.156804 -0.496777 17 8 0 1.391917 1.355962 -0.543379 18 1 0 -0.040424 2.675307 -0.241164 19 1 0 0.977668 -1.514148 1.165830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391681 0.000000 3 C 2.434377 1.410733 0.000000 4 C 2.803244 2.425378 1.401147 0.000000 5 C 2.417419 2.789995 2.429996 1.407036 0.000000 6 C 1.402665 2.420197 2.811686 2.430618 1.392069 7 H 4.019554 2.641337 2.154693 3.405653 4.565179 8 H 1.089069 2.154990 3.421412 3.892280 3.403402 9 H 2.150913 1.088855 2.166778 3.411499 3.878826 10 C 3.774936 2.488200 1.485067 2.528152 3.807487 11 C 4.301465 3.818384 2.537255 1.499198 2.493550 12 H 3.405030 3.879867 3.415735 2.165318 1.089885 13 H 2.162799 3.405385 3.900011 3.417891 2.156207 14 H 4.838042 4.335207 3.066315 2.172313 3.058404 15 O 6.212070 5.049875 3.785000 4.060726 5.449614 16 S 5.200929 4.065193 2.804815 3.142012 4.529930 17 O 5.053093 4.276252 2.909658 2.441407 3.649755 18 H 4.805311 4.563800 3.415749 2.177555 2.658240 19 H 4.205738 2.964724 2.130906 3.061416 4.276079 6 7 8 9 10 6 C 0.000000 7 H 4.811448 0.000000 8 H 2.162114 4.707678 0.000000 9 H 3.406060 2.411011 2.478584 0.000000 10 C 4.294112 1.108824 4.641819 2.681450 0.000000 11 C 3.783578 3.997876 5.390329 4.699613 2.991035 12 H 2.151903 5.522569 4.302832 4.968684 4.688096 13 H 1.088365 5.879173 2.488787 4.302903 5.381948 14 H 4.319440 4.416953 5.909761 5.168003 3.321359 15 O 6.380900 3.230709 7.171156 5.302645 2.631089 16 S 5.393729 2.386514 6.160465 4.385201 1.824625 17 O 4.803513 3.590633 6.112413 4.948385 2.751954 18 H 4.024910 4.955373 5.869096 5.518067 4.015389 19 H 4.738547 1.763341 5.018357 3.051176 1.113573 11 12 13 14 15 11 C 0.000000 12 H 2.681386 0.000000 13 H 4.649210 2.481038 0.000000 14 H 1.112973 3.145465 5.144769 0.000000 15 O 3.395166 5.964940 7.427638 3.278694 0.000000 16 S 2.721997 5.131480 6.447437 3.095918 1.477656 17 O 1.420048 3.953824 5.744133 2.059544 2.515740 18 H 1.111335 2.436158 4.713581 1.813224 4.270564 19 H 3.432813 5.120420 5.797076 3.404061 2.595223 16 17 18 19 16 S 0.000000 17 O 1.670824 0.000000 18 H 3.559006 1.970687 0.000000 19 H 2.421922 3.366085 4.535160 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 -3.027438 -0.922431 -0.093349 2 6 0 -1.753682 -1.481942 -0.057694 3 6 0 -0.612399 -0.662325 0.068279 4 6 0 -0.773005 0.728037 0.133951 5 6 0 -2.064908 1.285189 0.116079 6 6 0 -3.186173 0.467797 0.004325 7 1 0 0.746845 -2.280962 -0.350255 8 1 0 -3.902996 -1.562601 -0.191597 9 1 0 -1.636359 -2.562771 -0.118100 10 6 0 0.716293 -1.314073 0.191671 11 6 0 0.397902 1.659771 0.225825 12 1 0 -2.188693 2.365506 0.189853 13 1 0 -4.183364 0.903635 -0.009577 14 1 0 0.711169 1.823502 1.281176 15 8 0 3.107374 -0.333761 0.685984 16 16 0 2.130015 -0.337485 -0.422269 17 8 0 1.530258 1.219551 -0.509371 18 1 0 0.191237 2.642162 -0.250896 19 1 0 0.901339 -1.575166 1.258270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4087749 0.6820252 0.5579249 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3399075561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\xylylene-SO2-minimum-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.008425 -0.000928 0.003385 Ang= 1.05 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) = -0.765783641377E-01 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 0.9978 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 -0.000508562 0.000891820 0.000090653 2 6 0.000800410 0.000000144 -0.000348063 3 6 0.000106619 -0.001958178 0.000382534 4 6 -0.001881712 0.001563091 -0.000411737 5 6 0.000362357 -0.000248033 -0.000915936 6 6 -0.000247499 -0.001051587 -0.000012155 7 1 -0.000305905 -0.000299387 0.000586819 8 1 -0.000015197 -0.000031895 0.000047041 9 1 -0.000072169 0.000042588 -0.000045065 10 6 -0.000244818 -0.000860410 0.000296474 11 6 0.001821748 0.001192860 0.006732701 12 1 0.000062663 -0.000002852 -0.000276706 13 1 -0.000034864 0.000007002 0.000020472 14 1 -0.000781498 -0.000515886 -0.000930959 15 8 -0.007139394 -0.004491641 -0.007387990 16 16 0.010998944 0.004854308 0.009960813 17 8 -0.002392314 -0.000080334 -0.009116257 18 1 -0.000350921 0.001045579 0.000728882 19 1 -0.000177888 -0.000057190 0.000598478 ------------------------------------------------------------------- Cartesian Forces: Max 0.010998944 RMS 0.003043420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010406546 RMS 0.001429841 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.38D-03 DEPred=-1.72D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 6.53D-01 DXNew= 3.1064D+00 1.9580D+00 Trust test= 1.38D+00 RLast= 6.53D-01 DXMaxT set to 1.96D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00793 0.01382 0.01476 0.01648 Eigenvalues --- 0.02026 0.02046 0.02075 0.02126 0.02130 Eigenvalues --- 0.02163 0.04015 0.05573 0.06567 0.07055 Eigenvalues --- 0.07216 0.10674 0.11557 0.11958 0.12399 Eigenvalues --- 0.13213 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.19079 0.21863 0.22000 0.22541 0.23068 Eigenvalues --- 0.23992 0.24605 0.29052 0.30725 0.30935 Eigenvalues --- 0.31529 0.32524 0.33395 0.34840 0.34860 Eigenvalues --- 0.34948 0.35032 0.37254 0.40134 0.40783 Eigenvalues --- 0.43708 0.44254 0.45867 0.46009 0.46838 Eigenvalues --- 0.58499 RFO step: Lambda=-1.72110511D-03 EMin= 2.40930440D-03 Quartic linear search produced a step of 0.76320. Iteration 1 RMS(Cart)= 0.07631193 RMS(Int)= 0.01540639 Iteration 2 RMS(Cart)= 0.01721701 RMS(Int)= 0.00356610 Iteration 3 RMS(Cart)= 0.00032801 RMS(Int)= 0.00355429 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00355429 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00355429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62990 0.00038 0.00071 0.00173 0.00330 2.63320 R2 2.65065 -0.00080 -0.00016 -0.00149 -0.00026 2.65039 R3 2.05804 0.00003 -0.00004 0.00009 0.00005 2.05809 R4 2.66590 -0.00032 -0.00195 -0.00181 -0.00428 2.66162 R5 2.05764 -0.00005 -0.00032 -0.00029 -0.00062 2.05702 R6 2.64778 0.00149 0.00167 0.00338 0.00455 2.65234 R7 2.80637 -0.00020 0.00407 -0.00051 0.00628 2.81264 R8 2.65891 -0.00017 -0.00217 -0.00179 -0.00481 2.65410 R9 2.83307 0.00149 0.00358 0.00289 0.00445 2.83753 R10 2.63063 0.00049 0.00078 0.00177 0.00308 2.63371 R11 2.05958 -0.00004 -0.00027 -0.00018 -0.00044 2.05914 R12 2.05671 0.00004 0.00004 0.00012 0.00016 2.05687 R13 2.09537 -0.00007 0.00316 -0.00200 0.00116 2.09653 R14 3.44804 0.00172 -0.00071 0.00970 0.01173 3.45977 R15 2.10435 0.00055 0.00373 0.00031 0.00404 2.10839 R16 2.10322 -0.00118 0.00264 -0.00561 -0.00298 2.10024 R17 2.68350 0.00395 0.00316 0.01081 0.01056 2.69407 R18 2.10012 0.00071 0.00109 0.00296 0.00405 2.10416 R19 2.79237 -0.01041 0.00554 -0.01314 -0.00760 2.78476 R20 3.15740 0.00256 0.02869 0.00779 0.03504 3.19244 A1 2.09470 0.00008 0.00097 0.00074 0.00234 2.09704 A2 2.09649 -0.00005 -0.00049 -0.00048 -0.00129 2.09520 A3 2.09198 -0.00003 -0.00047 -0.00025 -0.00103 2.09094 A4 2.10500 0.00013 -0.00269 -0.00085 -0.00486 2.10014 A5 2.09010 -0.00013 0.00050 0.00003 0.00119 2.09128 A6 2.08804 0.00000 0.00219 0.00084 0.00368 2.09172 A7 2.08056 -0.00005 0.00188 0.00038 0.00234 2.08290 A8 2.06719 -0.00052 0.00779 0.00354 0.01676 2.08394 A9 2.13430 0.00058 -0.01001 -0.00366 -0.01924 2.11506 A10 2.09160 -0.00049 0.00048 0.00028 0.00299 2.09459 A11 2.12946 -0.00011 -0.01446 -0.01074 -0.03564 2.09382 A12 2.06212 0.00060 0.01398 0.01047 0.03261 2.09474 A13 2.10374 0.00026 -0.00203 -0.00061 -0.00465 2.09909 A14 2.08969 -0.00018 0.00050 -0.00009 0.00141 2.09110 A15 2.08975 -0.00008 0.00154 0.00070 0.00324 2.09299 A16 2.09025 0.00008 0.00113 0.00038 0.00180 2.09206 A17 2.09405 -0.00004 -0.00069 -0.00014 -0.00097 2.09307 A18 2.09888 -0.00004 -0.00044 -0.00025 -0.00083 2.09805 A19 1.94629 -0.00068 0.00110 0.00049 0.00397 1.95026 A20 2.01569 0.00013 -0.01340 -0.00379 -0.01941 1.99629 A21 1.90833 0.00015 -0.00814 0.00116 -0.00793 1.90039 A22 1.85555 0.00033 0.00919 0.00080 0.01098 1.86653 A23 1.83288 -0.00014 0.00317 -0.00132 0.00147 1.83435 A24 1.89549 0.00020 0.01037 0.00291 0.01332 1.90881 A25 1.94913 0.00003 0.00499 0.00417 0.01173 1.96086 A26 1.98057 -0.00066 -0.02739 -0.02109 -0.06589 1.91468 A27 1.95827 -0.00025 0.00559 0.00130 0.01209 1.97037 A28 1.88818 0.00103 0.02180 0.01299 0.04024 1.92842 A29 1.90610 -0.00028 -0.00178 -0.00227 -0.00538 1.90072 A30 1.77240 0.00018 -0.00280 0.00558 0.00841 1.78081 A31 1.83533 -0.00329 0.01257 -0.01837 -0.00741 1.82792 A32 1.81130 0.00016 -0.00222 -0.00866 -0.02227 1.78903 A33 1.84853 0.00371 -0.05124 0.04984 0.00290 1.85143 A34 2.15093 -0.00109 -0.04955 -0.01970 -0.08527 2.06566 D1 -0.00666 0.00011 -0.00183 0.00475 0.00295 -0.00371 D2 3.12485 0.00010 -0.00263 0.00639 0.00367 3.12851 D3 3.14075 0.00005 -0.00419 0.00235 -0.00180 3.13895 D4 -0.01093 0.00004 -0.00499 0.00399 -0.00108 -0.01201 D5 0.01724 -0.00003 0.00611 -0.00380 0.00235 0.01959 D6 -3.12662 -0.00007 0.00540 -0.00534 -0.00001 -3.12664 D7 -3.13016 0.00003 0.00846 -0.00141 0.00709 -3.12307 D8 0.00917 -0.00002 0.00776 -0.00295 0.00473 0.01389 D9 -0.01936 -0.00005 -0.00708 0.00264 -0.00440 -0.02376 D10 3.07211 0.00010 -0.01574 0.00822 -0.00797 3.06415 D11 3.13231 -0.00004 -0.00627 0.00101 -0.00511 3.12720 D12 -0.05941 0.00011 -0.01494 0.00659 -0.00867 -0.06808 D13 0.03467 -0.00009 0.01170 -0.01087 0.00077 0.03544 D14 -3.10837 -0.00004 0.01253 -0.00088 0.01215 -3.09622 D15 -3.05479 -0.00022 0.02029 -0.01690 0.00331 -3.05148 D16 0.08536 -0.00016 0.02112 -0.00690 0.01469 0.10004 D17 0.53765 -0.00039 -0.06718 -0.03193 -0.09915 0.43850 D18 2.65818 -0.00039 -0.06407 -0.03333 -0.09594 2.56224 D19 -1.48152 0.00008 -0.06675 -0.03131 -0.09841 -1.57993 D20 -2.65570 -0.00025 -0.07582 -0.02604 -0.10210 -2.75779 D21 -0.53516 -0.00026 -0.07272 -0.02744 -0.09889 -0.63405 D22 1.60832 0.00022 -0.07540 -0.02542 -0.10136 1.50696 D23 -0.02446 0.00017 -0.00752 0.01194 0.00459 -0.01987 D24 3.11764 0.00018 -0.01046 0.01477 0.00461 3.12225 D25 3.11852 0.00012 -0.00828 0.00235 -0.00674 3.11178 D26 -0.02256 0.00013 -0.01122 0.00518 -0.00672 -0.02928 D27 -1.52303 0.00012 0.10211 0.06125 0.16548 -1.35755 D28 0.61677 0.00102 0.11447 0.06583 0.17793 0.79470 D29 2.61338 0.00065 0.09670 0.06015 0.15449 2.76787 D30 1.61714 0.00018 0.10291 0.07107 0.17684 1.79398 D31 -2.52624 0.00107 0.11527 0.07566 0.18929 -2.33695 D32 -0.52964 0.00070 0.09750 0.06998 0.16585 -0.36379 D33 -0.00171 -0.00010 -0.00143 -0.00452 -0.00608 -0.00779 D34 -3.14103 -0.00006 -0.00072 -0.00297 -0.00371 3.13845 D35 3.13937 -0.00011 0.00151 -0.00736 -0.00610 3.13328 D36 0.00006 -0.00007 0.00222 -0.00581 -0.00373 -0.00367 D37 2.23996 0.00235 -0.04940 0.04749 -0.00521 2.23474 D38 0.30206 -0.00058 0.00312 0.00278 0.00255 0.30461 D39 -1.87456 0.00180 -0.04985 0.04617 -0.00483 -1.87938 D40 2.47073 -0.00112 0.00268 0.00146 0.00294 2.47367 D41 0.08969 0.00190 -0.03731 0.04637 0.00862 0.09831 D42 -1.84821 -0.00103 0.01521 0.00166 0.01639 -1.83182 D43 -0.83658 -0.00133 -0.18883 -0.09259 -0.27523 -1.11181 D44 1.33655 -0.00098 -0.18456 -0.09213 -0.27714 1.05941 D45 -2.94168 -0.00081 -0.17969 -0.08721 -0.26317 3.07833 D46 0.37227 0.00124 0.12440 0.05591 0.17352 0.54579 D47 -1.55595 0.00345 0.13106 0.06125 0.18933 -1.36662 Item Value Threshold Converged? Maximum Force 0.010407 0.000450 NO RMS Force 0.001430 0.000300 NO Maximum Displacement 0.345450 0.001800 NO RMS Displacement 0.086610 0.001200 NO Predicted change in Energy=-1.737102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003056 -1.105096 -0.169349 2 6 0 -1.693806 -1.580916 -0.136109 3 6 0 -0.616638 -0.688381 0.027806 4 6 0 -0.873029 0.687881 0.128471 5 6 0 -2.195879 1.159320 0.108385 6 6 0 -3.257343 0.267637 -0.035096 7 1 0 0.864391 -2.224013 -0.315531 8 1 0 -3.832356 -1.799094 -0.298786 9 1 0 -1.503375 -2.648661 -0.228565 10 6 0 0.764675 -1.226680 0.160112 11 6 0 0.268118 1.656863 0.244768 12 1 0 -2.392062 2.226804 0.204951 13 1 0 -4.282293 0.633758 -0.047597 14 1 0 0.696086 1.684672 1.270086 15 8 0 3.054695 0.008152 0.516098 16 16 0 2.064382 -0.158623 -0.562355 17 8 0 1.276420 1.328599 -0.708130 18 1 0 -0.009679 2.691643 -0.058360 19 1 0 0.983979 -1.396799 1.240749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393429 0.000000 3 C 2.430537 1.408466 0.000000 4 C 2.800085 2.427163 1.403555 0.000000 5 C 2.419969 2.796560 2.431973 1.404489 0.000000 6 C 1.402527 2.423221 2.809137 2.426585 1.393697 7 H 4.028708 2.643888 2.160901 3.419780 4.581692 8 H 1.089094 2.155797 3.417775 3.889114 3.405298 9 H 2.152938 1.088527 2.166732 3.414283 3.885076 10 C 3.784061 2.501471 1.488387 2.519647 3.802703 11 C 4.301219 3.804921 2.515956 1.501555 2.517426 12 H 3.408075 3.886209 3.417867 2.163699 1.089649 13 H 2.162149 3.407768 3.897533 3.414236 2.157236 14 H 4.851642 4.284044 2.982933 2.181513 3.160539 15 O 6.197218 5.049632 3.768591 4.004910 5.390728 16 S 5.170028 4.040864 2.795855 3.134038 4.509622 17 O 4.952481 4.196991 2.862426 2.393857 3.571024 18 H 4.836099 4.593157 3.435170 2.189827 2.674937 19 H 4.239093 3.016649 2.129568 3.005251 4.234087 6 7 8 9 10 6 C 0.000000 7 H 4.824485 0.000000 8 H 2.161376 4.715960 0.000000 9 H 3.408611 2.407116 2.480090 0.000000 10 C 4.295081 1.109438 4.655205 2.705023 0.000000 11 C 3.799625 3.966191 5.390081 4.679719 2.927210 12 H 2.155150 5.539419 4.305352 4.974723 4.679055 13 H 1.088450 5.892962 2.486827 4.304580 5.382960 14 H 4.397851 4.221413 5.924928 5.085407 3.116524 15 O 6.341370 3.235985 7.166704 5.328150 2.625972 16 S 5.364742 2.401403 6.126347 4.363553 1.830831 17 O 4.704639 3.597910 6.004133 4.876048 2.746849 18 H 4.052613 4.999381 5.902320 5.547878 4.000077 19 H 4.731484 1.766519 5.072385 3.148487 1.115711 11 12 13 14 15 11 C 0.000000 12 H 2.720841 0.000000 13 H 4.673164 2.484864 0.000000 14 H 1.111399 3.311356 5.255946 0.000000 15 O 3.249135 5.889516 7.385156 2.990361 0.000000 16 S 2.678432 5.112623 6.416629 2.937314 1.473634 17 O 1.425638 3.885647 5.640780 2.092108 2.530727 18 H 1.113476 2.441548 4.742387 1.810211 4.113577 19 H 3.290788 5.059746 5.789354 3.095030 2.605162 16 17 18 19 16 S 0.000000 17 O 1.689367 0.000000 18 H 3.560865 1.983467 0.000000 19 H 2.439577 3.363249 4.403453 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 -3.018343 -0.902150 -0.127117 2 6 0 -1.750911 -1.477190 -0.059370 3 6 0 -0.610609 -0.667587 0.108058 4 6 0 -0.760821 0.726197 0.177116 5 6 0 -2.042385 1.298197 0.122339 6 6 0 -3.167330 0.488651 -0.024374 7 1 0 0.752237 -2.320158 -0.176818 8 1 0 -3.896725 -1.532344 -0.259124 9 1 0 -1.642574 -2.558170 -0.127463 10 6 0 0.722031 -1.308430 0.277434 11 6 0 0.450055 1.606053 0.296701 12 1 0 -2.156548 2.379449 0.194434 13 1 0 -4.160279 0.932749 -0.063771 14 1 0 0.860593 1.621919 1.329374 15 8 0 3.094547 -0.247617 0.653698 16 16 0 2.113585 -0.359532 -0.440279 17 8 0 1.446520 1.180921 -0.629995 18 1 0 0.259097 2.652725 -0.031694 19 1 0 0.908178 -1.472538 1.365198 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4226390 0.6884391 0.5674703 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1347004185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\xylylene-SO2-minimum-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004703 -0.001874 0.001030 Ang= 0.59 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) = -0.783815336795E-01 A.U. after 18 cycles NFock= 17 Conv=0.22D-08 -V/T= 0.9977 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 -0.000378073 0.001369552 -0.000175155 2 6 0.000770880 0.000377842 -0.000268840 3 6 0.001361177 -0.002854232 0.000552329 4 6 -0.002075801 0.001732248 0.001781195 5 6 0.001085122 -0.000270053 -0.000662595 6 6 -0.000080412 -0.001472109 -0.000237587 7 1 0.000035265 0.000977248 0.000854884 8 1 0.000030179 -0.000059486 0.000228508 9 1 -0.000064625 0.000097977 0.000025931 10 6 -0.002319731 -0.001114771 0.000363086 11 6 -0.001757622 0.004038019 0.001449283 12 1 0.000026294 -0.000084956 -0.000256828 13 1 0.000059120 0.000034241 0.000000164 14 1 0.000086247 -0.000460482 -0.002077932 15 8 -0.004014493 -0.003901914 -0.004133897 16 16 0.005394882 0.006333888 0.004654394 17 8 0.001293709 -0.004160009 -0.002216780 18 1 -0.000089820 -0.000940101 0.001319251 19 1 0.000637703 0.000357100 -0.001199410 ------------------------------------------------------------------- Cartesian Forces: Max 0.006333888 RMS 0.002008774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006164735 RMS 0.001027847 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.80D-03 DEPred=-1.74D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.39D-01 DXNew= 3.2930D+00 2.2158D+00 Trust test= 1.04D+00 RLast= 7.39D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00420 0.00815 0.01398 0.01562 0.01640 Eigenvalues --- 0.02027 0.02044 0.02075 0.02127 0.02130 Eigenvalues --- 0.02163 0.04131 0.05774 0.06496 0.06624 Eigenvalues --- 0.07119 0.10559 0.11359 0.11495 0.11938 Eigenvalues --- 0.12591 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.18402 0.21113 0.21999 0.22442 0.22802 Eigenvalues --- 0.23850 0.24587 0.29118 0.30567 0.30937 Eigenvalues --- 0.31502 0.32339 0.33124 0.34839 0.34859 Eigenvalues --- 0.34948 0.35032 0.36940 0.40104 0.40791 Eigenvalues --- 0.43445 0.44235 0.45888 0.46373 0.46829 Eigenvalues --- 0.55472 RFO step: Lambda=-6.41818441D-04 EMin= 4.19888665D-03 Quartic linear search produced a step of 0.05977. Iteration 1 RMS(Cart)= 0.01661212 RMS(Int)= 0.00025951 Iteration 2 RMS(Cart)= 0.00024153 RMS(Int)= 0.00014383 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63320 0.00018 0.00020 0.00023 0.00045 2.63365 R2 2.65039 -0.00124 -0.00002 -0.00293 -0.00291 2.64749 R3 2.05809 -0.00001 0.00000 -0.00007 -0.00006 2.05803 R4 2.66162 -0.00074 -0.00026 -0.00174 -0.00201 2.65961 R5 2.05702 -0.00011 -0.00004 -0.00031 -0.00035 2.05667 R6 2.65234 0.00163 0.00027 0.00451 0.00477 2.65710 R7 2.81264 -0.00134 0.00038 -0.00398 -0.00351 2.80914 R8 2.65410 -0.00102 -0.00029 -0.00239 -0.00271 2.65139 R9 2.83753 0.00045 0.00027 0.00374 0.00392 2.84145 R10 2.63371 0.00032 0.00018 0.00063 0.00083 2.63453 R11 2.05914 -0.00011 -0.00003 -0.00038 -0.00041 2.05873 R12 2.05687 -0.00004 0.00001 -0.00016 -0.00015 2.05672 R13 2.09653 -0.00124 0.00007 -0.00300 -0.00293 2.09361 R14 3.45977 0.00090 0.00070 0.00928 0.01009 3.46986 R15 2.10839 -0.00109 0.00024 -0.00255 -0.00231 2.10608 R16 2.10024 -0.00190 -0.00018 -0.00557 -0.00575 2.09449 R17 2.69407 0.00286 0.00063 0.00980 0.01030 2.70437 R18 2.10416 -0.00121 0.00024 -0.00266 -0.00242 2.10175 R19 2.78476 -0.00616 -0.00045 -0.01182 -0.01227 2.77249 R20 3.19244 -0.00117 0.00209 -0.00455 -0.00250 3.18994 A1 2.09704 0.00017 0.00014 0.00029 0.00044 2.09748 A2 2.09520 -0.00014 -0.00008 -0.00052 -0.00061 2.09459 A3 2.09094 -0.00003 -0.00006 0.00024 0.00017 2.09111 A4 2.10014 0.00013 -0.00029 0.00058 0.00024 2.10038 A5 2.09128 -0.00011 0.00007 -0.00061 -0.00052 2.09077 A6 2.09172 -0.00002 0.00022 0.00005 0.00029 2.09202 A7 2.08290 -0.00038 0.00014 -0.00067 -0.00054 2.08236 A8 2.08394 -0.00026 0.00100 -0.00106 0.00011 2.08405 A9 2.11506 0.00066 -0.00115 0.00238 0.00100 2.11606 A10 2.09459 -0.00010 0.00018 -0.00079 -0.00059 2.09400 A11 2.09382 -0.00059 -0.00213 -0.00120 -0.00381 2.09001 A12 2.09474 0.00069 0.00195 0.00180 0.00397 2.09871 A13 2.09909 0.00007 -0.00028 0.00077 0.00042 2.09951 A14 2.09110 -0.00003 0.00008 -0.00042 -0.00029 2.09081 A15 2.09299 -0.00004 0.00019 -0.00036 -0.00013 2.09286 A16 2.09206 0.00010 0.00011 0.00023 0.00034 2.09239 A17 2.09307 0.00000 -0.00006 0.00022 0.00016 2.09323 A18 2.09805 -0.00011 -0.00005 -0.00045 -0.00050 2.09755 A19 1.95026 -0.00048 0.00024 0.00074 0.00105 1.95131 A20 1.99629 0.00067 -0.00116 0.00319 0.00193 1.99822 A21 1.90039 0.00085 -0.00047 0.00415 0.00367 1.90406 A22 1.86653 -0.00001 0.00066 0.00015 0.00086 1.86739 A23 1.83435 -0.00007 0.00009 -0.00249 -0.00242 1.83193 A24 1.90881 -0.00105 0.00080 -0.00650 -0.00571 1.90311 A25 1.96086 0.00020 0.00070 0.00001 0.00080 1.96165 A26 1.91468 -0.00023 -0.00394 -0.00229 -0.00692 1.90776 A27 1.97037 0.00010 0.00072 0.00165 0.00258 1.97294 A28 1.92842 -0.00106 0.00241 -0.00794 -0.00537 1.92305 A29 1.90072 -0.00016 -0.00032 -0.00191 -0.00229 1.89843 A30 1.78081 0.00118 0.00050 0.01109 0.01185 1.79267 A31 1.82792 -0.00260 -0.00044 -0.01682 -0.01728 1.81064 A32 1.78903 -0.00050 -0.00133 -0.00432 -0.00611 1.78292 A33 1.85143 0.00307 0.00017 0.03741 0.03774 1.88917 A34 2.06566 0.00102 -0.00510 0.00761 0.00180 2.06746 D1 -0.00371 0.00015 0.00018 0.00591 0.00609 0.00238 D2 3.12851 0.00021 0.00022 0.00777 0.00799 3.13650 D3 3.13895 0.00010 -0.00011 0.00432 0.00421 -3.14002 D4 -0.01201 0.00016 -0.00006 0.00618 0.00611 -0.00590 D5 0.01959 -0.00011 0.00014 -0.00573 -0.00559 0.01400 D6 -3.12664 -0.00012 0.00000 -0.00647 -0.00649 -3.13313 D7 -3.12307 -0.00006 0.00042 -0.00415 -0.00372 -3.12679 D8 0.01389 -0.00008 0.00028 -0.00489 -0.00462 0.00927 D9 -0.02376 0.00004 -0.00026 0.00435 0.00408 -0.01969 D10 3.06415 0.00048 -0.00048 0.01827 0.01778 3.08192 D11 3.12720 -0.00002 -0.00031 0.00249 0.00218 3.12938 D12 -0.06808 0.00042 -0.00052 0.01641 0.01588 -0.05220 D13 0.03544 -0.00025 0.00005 -0.01474 -0.01470 0.02075 D14 -3.09622 0.00016 0.00073 0.00753 0.00823 -3.08799 D15 -3.05148 -0.00068 0.00020 -0.02881 -0.02862 -3.08011 D16 0.10004 -0.00026 0.00088 -0.00654 -0.00570 0.09435 D17 0.43850 -0.00017 -0.00593 -0.01344 -0.01936 0.41914 D18 2.56224 -0.00007 -0.00573 -0.01027 -0.01594 2.54630 D19 -1.57993 -0.00033 -0.00588 -0.01335 -0.01924 -1.59917 D20 -2.75779 0.00025 -0.00610 0.00065 -0.00543 -2.76323 D21 -0.63405 0.00035 -0.00591 0.00382 -0.00202 -0.63607 D22 1.50696 0.00009 -0.00606 0.00074 -0.00532 1.50164 D23 -0.01987 0.00028 0.00027 0.01499 0.01528 -0.00459 D24 3.12225 0.00031 0.00028 0.01654 0.01684 3.13909 D25 3.11178 -0.00014 -0.00040 -0.00731 -0.00780 3.10398 D26 -0.02928 -0.00011 -0.00040 -0.00576 -0.00625 -0.03553 D27 -1.35755 0.00028 0.00989 0.01029 0.02024 -1.33731 D28 0.79470 -0.00110 0.01064 -0.00158 0.00892 0.80362 D29 2.76787 0.00026 0.00923 0.01155 0.02067 2.78854 D30 1.79398 0.00070 0.01057 0.03258 0.04325 1.83723 D31 -2.33695 -0.00068 0.01131 0.02071 0.03193 -2.30502 D32 -0.36379 0.00068 0.00991 0.03384 0.04368 -0.32011 D33 -0.00779 -0.00010 -0.00036 -0.00469 -0.00508 -0.01287 D34 3.13845 -0.00008 -0.00022 -0.00395 -0.00418 3.13427 D35 3.13328 -0.00013 -0.00036 -0.00624 -0.00664 3.12664 D36 -0.00367 -0.00011 -0.00022 -0.00550 -0.00574 -0.00941 D37 2.23474 0.00187 -0.00031 0.03397 0.03354 2.26829 D38 0.30461 -0.00041 0.00015 0.00052 0.00058 0.30520 D39 -1.87938 0.00169 -0.00029 0.03720 0.03687 -1.84252 D40 2.47367 -0.00059 0.00018 0.00375 0.00391 2.47758 D41 0.09831 0.00109 0.00052 0.03124 0.03174 0.13005 D42 -1.83182 -0.00119 0.00098 -0.00221 -0.00121 -1.83303 D43 -1.11181 0.00050 -0.01645 0.00294 -0.01332 -1.12513 D44 1.05941 -0.00013 -0.01657 -0.00412 -0.02073 1.03869 D45 3.07833 -0.00014 -0.01573 -0.00388 -0.01949 3.05884 D46 0.54579 0.00003 0.01037 -0.00245 0.00758 0.55337 D47 -1.36662 0.00203 0.01132 0.00498 0.01624 -1.35038 Item Value Threshold Converged? Maximum Force 0.006165 0.000450 NO RMS Force 0.001028 0.000300 NO Maximum Displacement 0.079240 0.001800 NO RMS Displacement 0.016625 0.001200 NO Predicted change in Energy=-3.415402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001724 -1.105854 -0.169647 2 6 0 -1.691734 -1.579533 -0.126452 3 6 0 -0.617814 -0.685896 0.043526 4 6 0 -0.878476 0.692053 0.145353 5 6 0 -2.200302 1.160546 0.102249 6 6 0 -3.259007 0.265820 -0.046816 7 1 0 0.861636 -2.218608 -0.306530 8 1 0 -3.828777 -1.802320 -0.299927 9 1 0 -1.499363 -2.646844 -0.217731 10 6 0 0.764259 -1.220029 0.163334 11 6 0 0.265436 1.661482 0.257512 12 1 0 -2.399009 2.228599 0.183766 13 1 0 -4.284085 0.630601 -0.073176 14 1 0 0.710067 1.674322 1.272693 15 8 0 3.064686 -0.033780 0.487021 16 16 0 2.060475 -0.150257 -0.576224 17 8 0 1.262741 1.330984 -0.714174 18 1 0 -0.015235 2.700358 -0.023455 19 1 0 0.999454 -1.384576 1.240226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393668 0.000000 3 C 2.429987 1.407403 0.000000 4 C 2.799978 2.428038 1.406079 0.000000 5 C 2.419251 2.796244 2.432502 1.403057 0.000000 6 C 1.400989 2.422398 2.808883 2.426011 1.394135 7 H 4.022750 2.638285 2.158824 3.421131 4.578346 8 H 1.089061 2.155616 3.416818 3.889016 3.404740 9 H 2.152684 1.088343 2.165802 3.415488 3.884575 10 C 3.782399 2.499025 1.486532 2.520904 3.802564 11 C 4.302900 3.805538 2.517162 1.503631 2.520894 12 H 3.406867 3.885659 3.418568 2.162053 1.089434 13 H 2.160795 3.407024 3.897220 3.413166 2.157259 14 H 4.856657 4.279466 2.974012 2.181563 3.178703 15 O 6.195312 5.038773 3.765999 4.023940 5.412445 16 S 5.167623 4.040321 2.800756 3.141272 4.509185 17 O 4.941695 4.188729 2.859791 2.394124 3.562059 18 H 4.840221 4.597687 3.440103 2.192481 2.676068 19 H 4.251453 3.024617 2.129742 3.006286 4.243946 6 7 8 9 10 6 C 0.000000 7 H 4.818666 0.000000 8 H 2.160071 4.708855 0.000000 9 H 3.407223 2.401164 2.479142 0.000000 10 C 4.294017 1.107888 4.652919 2.702776 0.000000 11 C 3.802918 3.965942 5.391775 4.679962 2.925884 12 H 2.155288 5.536231 4.304242 4.973983 4.679713 13 H 1.088368 5.886501 2.485524 4.303164 5.382058 14 H 4.413449 4.203787 5.929694 5.076950 3.100142 15 O 6.353254 3.202597 7.160087 5.306159 2.608433 16 S 5.361929 2.405831 6.122821 4.362787 1.836173 17 O 4.693202 3.595367 5.992725 4.868140 2.743387 18 H 4.055808 5.004525 5.907085 5.552743 4.001492 19 H 4.744974 1.762685 5.085115 3.156429 1.114490 11 12 13 14 15 11 C 0.000000 12 H 2.725129 0.000000 13 H 4.676560 2.484578 0.000000 14 H 1.108357 3.340560 5.276577 0.000000 15 O 3.280607 5.921341 7.399977 3.013158 0.000000 16 S 2.683222 5.111119 6.412194 2.927659 1.467139 17 O 1.431090 3.875619 5.627494 2.090686 2.559777 18 H 1.112197 2.438827 4.744412 1.805219 4.149941 19 H 3.283744 5.071557 5.805321 3.072727 2.580145 16 17 18 19 16 S 0.000000 17 O 1.688042 0.000000 18 H 3.569332 1.996371 0.000000 19 H 2.439016 3.356079 4.394675 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 -3.011841 -0.912863 -0.134068 2 6 0 -1.741805 -1.481278 -0.055169 3 6 0 -0.608095 -0.666628 0.123238 4 6 0 -0.767645 0.728415 0.197099 5 6 0 -2.049869 1.292537 0.118121 6 6 0 -3.168912 0.476047 -0.039037 7 1 0 0.760128 -2.310526 -0.170167 8 1 0 -3.885565 -1.548464 -0.270705 9 1 0 -1.627473 -2.561345 -0.124985 10 6 0 0.727776 -1.299291 0.281247 11 6 0 0.442646 1.612435 0.317977 12 1 0 -2.170267 2.373639 0.178032 13 1 0 -4.163312 0.915109 -0.093243 14 1 0 0.866464 1.610388 1.342100 15 8 0 3.102999 -0.280848 0.634812 16 16 0 2.114529 -0.341611 -0.447654 17 8 0 1.432004 1.191884 -0.626653 18 1 0 0.245660 2.664068 0.014253 19 1 0 0.928356 -1.461627 1.365453 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4179699 0.6882872 0.5672558 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0785596007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\xylylene-SO2-minimum-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002552 -0.000291 -0.001371 Ang= -0.33 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) = -0.788028654962E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9977 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 -0.000623062 0.000650244 -0.000203342 2 6 0.000678228 0.000150400 -0.000100642 3 6 0.000868232 -0.000887814 0.000045445 4 6 0.000027045 0.001009863 0.000025868 5 6 0.001098680 0.000166642 -0.000057915 6 6 -0.000456384 -0.000788975 -0.000070914 7 1 0.000200315 0.000477611 0.000411040 8 1 -0.000020848 -0.000134108 0.000135827 9 1 -0.000054127 -0.000047535 0.000056920 10 6 -0.001569086 -0.000480675 0.000237197 11 6 -0.001313813 0.001337917 -0.000084374 12 1 -0.000087228 0.000041389 -0.000038909 13 1 -0.000009259 0.000117644 -0.000020006 14 1 0.000322350 -0.000310709 -0.000785612 15 8 -0.000667956 -0.001014419 -0.000850755 16 16 0.000042985 0.003628115 0.000876569 17 8 0.000527430 -0.002953784 0.000669156 18 1 0.000370064 -0.001282458 0.000366879 19 1 0.000666432 0.000320654 -0.000612430 ------------------------------------------------------------------- Cartesian Forces: Max 0.003628115 RMS 0.000858434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002546443 RMS 0.000437562 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -4.21D-04 DEPred=-3.42D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 3.7265D+00 3.8992D-01 Trust test= 1.23D+00 RLast= 1.30D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00436 0.00776 0.01369 0.01576 0.01635 Eigenvalues --- 0.02027 0.02039 0.02076 0.02125 0.02130 Eigenvalues --- 0.02159 0.04102 0.05437 0.06134 0.06614 Eigenvalues --- 0.07128 0.10207 0.11116 0.11500 0.11621 Eigenvalues --- 0.12001 0.15999 0.16000 0.16000 0.16008 Eigenvalues --- 0.18352 0.20924 0.21999 0.22446 0.22773 Eigenvalues --- 0.23829 0.24645 0.28839 0.30859 0.31011 Eigenvalues --- 0.31344 0.31627 0.33135 0.34843 0.34861 Eigenvalues --- 0.34950 0.35033 0.37274 0.40055 0.40792 Eigenvalues --- 0.43084 0.44698 0.45898 0.46820 0.47374 Eigenvalues --- 0.55621 RFO step: Lambda=-9.26572301D-05 EMin= 4.35599701D-03 Quartic linear search produced a step of 0.39005. Iteration 1 RMS(Cart)= 0.01259726 RMS(Int)= 0.00012893 Iteration 2 RMS(Cart)= 0.00013433 RMS(Int)= 0.00001467 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63365 0.00063 0.00018 0.00179 0.00197 2.63562 R2 2.64749 -0.00036 -0.00113 -0.00014 -0.00127 2.64621 R3 2.05803 0.00009 -0.00002 0.00035 0.00032 2.05835 R4 2.65961 -0.00016 -0.00078 0.00014 -0.00064 2.65897 R5 2.05667 0.00003 -0.00014 0.00025 0.00011 2.05678 R6 2.65710 0.00026 0.00186 -0.00012 0.00174 2.65884 R7 2.80914 -0.00073 -0.00137 -0.00162 -0.00299 2.80615 R8 2.65139 -0.00052 -0.00106 -0.00075 -0.00181 2.64959 R9 2.84145 -0.00103 0.00153 -0.00407 -0.00254 2.83891 R10 2.63453 0.00058 0.00032 0.00158 0.00190 2.63644 R11 2.05873 0.00005 -0.00016 0.00032 0.00016 2.05890 R12 2.05672 0.00005 -0.00006 0.00023 0.00017 2.05688 R13 2.09361 -0.00059 -0.00114 -0.00104 -0.00218 2.09142 R14 3.46986 0.00006 0.00394 0.00165 0.00558 3.47545 R15 2.10608 -0.00050 -0.00090 -0.00068 -0.00158 2.10450 R16 2.09449 -0.00059 -0.00224 -0.00028 -0.00252 2.09197 R17 2.70437 -0.00043 0.00402 -0.00286 0.00116 2.70553 R18 2.10175 -0.00138 -0.00094 -0.00472 -0.00566 2.09609 R19 2.77249 -0.00115 -0.00479 -0.00043 -0.00522 2.76728 R20 3.18994 -0.00255 -0.00098 -0.00786 -0.00884 3.18109 A1 2.09748 -0.00005 0.00017 -0.00021 -0.00004 2.09744 A2 2.09459 -0.00006 -0.00024 -0.00054 -0.00078 2.09381 A3 2.09111 0.00011 0.00007 0.00075 0.00082 2.09193 A4 2.10038 0.00009 0.00009 0.00043 0.00052 2.10090 A5 2.09077 -0.00010 -0.00020 -0.00064 -0.00084 2.08993 A6 2.09202 0.00001 0.00011 0.00019 0.00031 2.09232 A7 2.08236 -0.00019 -0.00021 -0.00072 -0.00094 2.08142 A8 2.08405 0.00025 0.00004 0.00214 0.00218 2.08623 A9 2.11606 -0.00005 0.00039 -0.00141 -0.00105 2.11501 A10 2.09400 0.00019 -0.00023 0.00089 0.00063 2.09463 A11 2.09001 -0.00022 -0.00148 -0.00045 -0.00199 2.08802 A12 2.09871 0.00003 0.00155 -0.00021 0.00133 2.10004 A13 2.09951 0.00006 0.00016 0.00013 0.00029 2.09979 A14 2.09081 0.00005 -0.00011 0.00067 0.00056 2.09137 A15 2.09286 -0.00011 -0.00005 -0.00080 -0.00085 2.09202 A16 2.09239 -0.00010 0.00013 -0.00050 -0.00037 2.09202 A17 2.09323 0.00016 0.00006 0.00108 0.00114 2.09437 A18 2.09755 -0.00006 -0.00019 -0.00057 -0.00077 2.09678 A19 1.95131 0.00000 0.00041 0.00287 0.00328 1.95459 A20 1.99822 -0.00005 0.00075 -0.00127 -0.00054 1.99768 A21 1.90406 0.00079 0.00143 0.00513 0.00656 1.91062 A22 1.86739 0.00002 0.00033 -0.00057 -0.00023 1.86716 A23 1.83193 -0.00006 -0.00094 -0.00034 -0.00132 1.83061 A24 1.90311 -0.00074 -0.00223 -0.00607 -0.00829 1.89482 A25 1.96165 0.00031 0.00031 0.00225 0.00252 1.96417 A26 1.90776 0.00003 -0.00270 -0.00102 -0.00374 1.90403 A27 1.97294 0.00000 0.00100 0.00103 0.00205 1.97499 A28 1.92305 -0.00063 -0.00209 -0.00425 -0.00634 1.91671 A29 1.89843 0.00009 -0.00089 0.00317 0.00228 1.90071 A30 1.79267 0.00015 0.00462 -0.00173 0.00290 1.79557 A31 1.81064 -0.00060 -0.00674 -0.00159 -0.00828 1.80236 A32 1.78292 -0.00017 -0.00238 -0.00129 -0.00371 1.77921 A33 1.88917 0.00081 0.01472 0.00619 0.02093 1.91011 A34 2.06746 0.00074 0.00070 0.00567 0.00635 2.07381 D1 0.00238 0.00003 0.00238 -0.00082 0.00155 0.00393 D2 3.13650 0.00002 0.00312 -0.00266 0.00046 3.13696 D3 -3.14002 0.00007 0.00164 0.00319 0.00483 -3.13519 D4 -0.00590 0.00006 0.00238 0.00135 0.00373 -0.00217 D5 0.01400 -0.00003 -0.00218 -0.00053 -0.00272 0.01128 D6 -3.13313 -0.00002 -0.00253 0.00079 -0.00174 -3.13487 D7 -3.12679 -0.00007 -0.00145 -0.00454 -0.00599 -3.13278 D8 0.00927 -0.00007 -0.00180 -0.00321 -0.00501 0.00426 D9 -0.01969 0.00002 0.00159 0.00158 0.00317 -0.01652 D10 3.08192 0.00015 0.00693 0.00177 0.00870 3.09062 D11 3.12938 0.00003 0.00085 0.00342 0.00427 3.13365 D12 -0.05220 0.00016 0.00619 0.00361 0.00980 -0.04239 D13 0.02075 -0.00007 -0.00573 -0.00099 -0.00671 0.01403 D14 -3.08799 -0.00003 0.00321 -0.00888 -0.00569 -3.09368 D15 -3.08011 -0.00021 -0.01116 -0.00127 -0.01242 -3.09252 D16 0.09435 -0.00017 -0.00222 -0.00916 -0.01140 0.08295 D17 0.41914 0.00006 -0.00755 -0.00338 -0.01092 0.40822 D18 2.54630 0.00005 -0.00622 -0.00285 -0.00906 2.53724 D19 -1.59917 -0.00034 -0.00750 -0.00774 -0.01526 -1.61443 D20 -2.76323 0.00020 -0.00212 -0.00317 -0.00527 -2.76850 D21 -0.63607 0.00019 -0.00079 -0.00263 -0.00341 -0.63948 D22 1.50164 -0.00021 -0.00207 -0.00753 -0.00961 1.49203 D23 -0.00459 0.00006 0.00596 -0.00036 0.00560 0.00101 D24 3.13909 0.00005 0.00657 -0.00218 0.00439 -3.13970 D25 3.10398 0.00002 -0.00304 0.00757 0.00451 3.10849 D26 -0.03553 0.00001 -0.00244 0.00575 0.00330 -0.03223 D27 -1.33731 0.00029 0.00789 0.01188 0.01979 -1.31753 D28 0.80362 -0.00028 0.00348 0.00725 0.01073 0.81436 D29 2.78854 -0.00007 0.00806 0.00509 0.01314 2.80168 D30 1.83723 0.00033 0.01687 0.00394 0.02082 1.85805 D31 -2.30502 -0.00025 0.01246 -0.00069 0.01177 -2.29325 D32 -0.32011 -0.00004 0.01704 -0.00286 0.01418 -0.30593 D33 -0.01287 -0.00002 -0.00198 0.00112 -0.00087 -0.01374 D34 3.13427 -0.00002 -0.00163 -0.00022 -0.00185 3.13242 D35 3.12664 0.00000 -0.00259 0.00294 0.00034 3.12698 D36 -0.00941 -0.00001 -0.00224 0.00160 -0.00064 -0.01005 D37 2.26829 0.00067 0.01308 0.01905 0.03213 2.30042 D38 0.30520 0.00006 0.00023 0.01333 0.01356 0.31876 D39 -1.84252 0.00065 0.01438 0.02146 0.03583 -1.80668 D40 2.47758 0.00004 0.00152 0.01575 0.01727 2.49485 D41 0.13005 0.00024 0.01238 0.01787 0.03026 0.16031 D42 -1.83303 -0.00038 -0.00047 0.01215 0.01169 -1.82134 D43 -1.12513 -0.00010 -0.00520 0.00413 -0.00106 -1.12619 D44 1.03869 -0.00012 -0.00808 0.00342 -0.00463 1.03406 D45 3.05884 -0.00020 -0.00760 0.00435 -0.00324 3.05560 D46 0.55337 -0.00004 0.00296 -0.01330 -0.01036 0.54301 D47 -1.35038 0.00042 0.00633 -0.01311 -0.00673 -1.35712 Item Value Threshold Converged? Maximum Force 0.002546 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.054594 0.001800 NO RMS Displacement 0.012613 0.001200 NO Predicted change in Energy=-8.053148D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002699 -1.105903 -0.171269 2 6 0 -1.691620 -1.578954 -0.121149 3 6 0 -0.618694 -0.684785 0.049505 4 6 0 -0.881665 0.693844 0.148899 5 6 0 -2.202322 1.161608 0.094630 6 6 0 -3.260967 0.265604 -0.056601 7 1 0 0.864529 -2.214978 -0.295827 8 1 0 -3.828729 -1.804571 -0.297605 9 1 0 -1.499207 -2.646795 -0.206651 10 6 0 0.763854 -1.214084 0.165622 11 6 0 0.261321 1.661324 0.269005 12 1 0 -2.402354 2.229944 0.170126 13 1 0 -4.285703 0.631050 -0.089807 14 1 0 0.712740 1.661419 1.279805 15 8 0 3.076695 -0.061613 0.458132 16 16 0 2.055082 -0.142926 -0.587862 17 8 0 1.256379 1.334095 -0.706986 18 1 0 -0.016829 2.700736 -0.000413 19 1 0 1.013418 -1.367949 1.239992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394711 0.000000 3 C 2.430959 1.407064 0.000000 4 C 2.800068 2.427872 1.407000 0.000000 5 C 2.419279 2.796079 2.432916 1.402100 0.000000 6 C 1.400315 2.422687 2.810001 2.426252 1.395142 7 H 4.025048 2.639874 2.158865 3.421727 4.578140 8 H 1.089231 2.156218 3.417416 3.889297 3.405475 9 H 2.153158 1.088402 2.165734 3.415793 3.884466 10 C 3.783136 2.498943 1.484951 2.519563 3.800941 11 C 4.301768 3.803367 2.515320 1.502285 2.519853 12 H 3.406588 3.885575 3.419303 2.161609 1.089521 13 H 2.160958 3.407986 3.898433 3.412975 2.157773 14 H 4.854707 4.271257 2.964967 2.181118 3.186227 15 O 6.200461 5.037332 3.769777 4.041652 5.431061 16 S 5.165465 4.039526 2.801594 3.141255 4.504786 17 O 4.937644 4.185661 2.857281 2.390333 3.554568 18 H 4.840982 4.597308 3.438965 2.190400 2.674758 19 H 4.264917 3.035532 2.132548 3.005464 4.248705 6 7 8 9 10 6 C 0.000000 7 H 4.819775 0.000000 8 H 2.160107 4.711168 0.000000 9 H 3.407108 2.404509 2.478767 0.000000 10 C 4.293955 1.106733 4.653501 2.704199 0.000000 11 C 3.802705 3.963409 5.390917 4.678205 2.920822 12 H 2.155749 5.535971 4.304722 4.973954 4.678272 13 H 1.088456 5.887887 2.486816 4.303775 5.382173 14 H 4.418669 4.187137 5.926741 5.065864 3.084240 15 O 6.366945 3.177910 7.161977 5.297545 2.600574 16 S 5.358126 2.407510 6.120829 4.364362 1.839128 17 O 4.687333 3.594234 5.989753 4.867348 2.738109 18 H 4.056779 5.002830 5.909035 5.553023 3.995354 19 H 4.756051 1.760217 5.099140 3.168834 1.113655 11 12 13 14 15 11 C 0.000000 12 H 2.725486 0.000000 13 H 4.676071 2.484156 0.000000 14 H 1.107021 3.355357 5.284121 0.000000 15 O 3.306148 5.945937 7.415182 3.038465 0.000000 16 S 2.684608 5.106251 6.407235 2.923307 1.464380 17 O 1.431705 3.867583 5.620485 2.085671 2.572751 18 H 1.109203 2.437511 4.744984 1.803166 4.172616 19 H 3.268786 5.075131 5.817650 3.044514 2.564163 16 17 18 19 16 S 0.000000 17 O 1.683362 0.000000 18 H 3.567117 1.997001 0.000000 19 H 2.434502 3.339281 4.376552 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 -3.009398 -0.919237 -0.137821 2 6 0 -1.737261 -1.484271 -0.050513 3 6 0 -0.606576 -0.666673 0.130911 4 6 0 -0.771492 0.728760 0.203153 5 6 0 -2.053471 1.289139 0.111558 6 6 0 -3.170470 0.469015 -0.050095 7 1 0 0.769525 -2.305016 -0.156965 8 1 0 -3.880746 -1.558840 -0.272294 9 1 0 -1.620582 -2.564463 -0.115238 10 6 0 0.731336 -1.291816 0.286686 11 6 0 0.435440 1.613585 0.334528 12 1 0 -2.177495 2.370202 0.166100 13 1 0 -4.165208 0.906467 -0.112305 14 1 0 0.863655 1.598370 1.355261 15 8 0 3.114406 -0.303569 0.614306 16 16 0 2.112523 -0.329013 -0.453398 17 8 0 1.425236 1.199307 -0.613342 18 1 0 0.238916 2.665577 0.042943 19 1 0 0.945782 -1.445006 1.368709 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4206695 0.6880080 0.5668951 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0955300574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\xylylene-SO2-minimum-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001722 -0.000264 -0.000830 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) = -0.788999812964E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9977 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 -0.000079462 0.000283439 0.000077168 2 6 0.000233579 0.000277897 -0.000077590 3 6 0.000043338 -0.000650711 -0.000236275 4 6 -0.000293609 0.000233804 0.000100021 5 6 0.000246793 0.000006080 0.000061152 6 6 -0.000078882 -0.000326785 -0.000020859 7 1 0.000067486 0.000070499 0.000143622 8 1 0.000065196 -0.000039284 -0.000019886 9 1 -0.000036486 0.000007230 0.000000967 10 6 -0.000530656 -0.000157388 0.000230753 11 6 -0.000341864 0.000253460 -0.000067208 12 1 -0.000084385 0.000000451 -0.000024109 13 1 0.000060324 0.000059562 -0.000048717 14 1 0.000104102 -0.000080385 0.000134528 15 8 0.000738464 0.000176823 0.000594601 16 16 -0.001557863 0.001458837 -0.001022451 17 8 0.001113663 -0.001642003 0.000296322 18 1 0.000116522 -0.000054662 -0.000016778 19 1 0.000213739 0.000123137 -0.000105262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001642003 RMS 0.000464906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001789265 RMS 0.000226635 Search for a local minimum. Step number 9 out of a maximum of 111 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 7 8 9 DE= -9.71D-05 DEPred=-8.05D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.84D-02 DXNew= 3.7265D+00 2.6515D-01 Trust test= 1.21D+00 RLast= 8.84D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00417 0.00635 0.01389 0.01566 0.01640 Eigenvalues --- 0.02027 0.02038 0.02075 0.02125 0.02130 Eigenvalues --- 0.02170 0.04144 0.05607 0.06273 0.06634 Eigenvalues --- 0.07088 0.09808 0.11282 0.11510 0.11604 Eigenvalues --- 0.11940 0.15997 0.15999 0.16000 0.16012 Eigenvalues --- 0.18325 0.20811 0.21999 0.22421 0.22798 Eigenvalues --- 0.23793 0.24643 0.28844 0.30895 0.30996 Eigenvalues --- 0.31541 0.31830 0.33149 0.34844 0.34861 Eigenvalues --- 0.34950 0.35034 0.37729 0.40214 0.41321 Eigenvalues --- 0.42388 0.44791 0.45872 0.46130 0.46958 Eigenvalues --- 0.58515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-9.56533646D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23703 -0.23703 Iteration 1 RMS(Cart)= 0.00816222 RMS(Int)= 0.00004314 Iteration 2 RMS(Cart)= 0.00004951 RMS(Int)= 0.00000929 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63562 0.00001 0.00047 -0.00015 0.00032 2.63594 R2 2.64621 -0.00023 -0.00030 -0.00058 -0.00088 2.64533 R3 2.05835 -0.00002 0.00008 -0.00010 -0.00003 2.05832 R4 2.65897 -0.00033 -0.00015 -0.00094 -0.00110 2.65787 R5 2.05678 -0.00001 0.00003 -0.00006 -0.00003 2.05675 R6 2.65884 0.00022 0.00041 0.00067 0.00108 2.65993 R7 2.80615 -0.00018 -0.00071 -0.00066 -0.00137 2.80478 R8 2.64959 -0.00014 -0.00043 -0.00024 -0.00067 2.64892 R9 2.83891 0.00006 -0.00060 0.00101 0.00040 2.83931 R10 2.63644 0.00005 0.00045 0.00006 0.00051 2.63695 R11 2.05890 0.00001 0.00004 0.00002 0.00006 2.05896 R12 2.05688 -0.00004 0.00004 -0.00014 -0.00010 2.05678 R13 2.09142 -0.00012 -0.00052 -0.00030 -0.00082 2.09060 R14 3.47545 0.00019 0.00132 0.00120 0.00252 3.47797 R15 2.10450 -0.00007 -0.00037 -0.00012 -0.00050 2.10401 R16 2.09197 0.00017 -0.00060 0.00067 0.00007 2.09204 R17 2.70553 0.00017 0.00028 0.00143 0.00171 2.70724 R18 2.09609 -0.00008 -0.00134 0.00015 -0.00119 2.09490 R19 2.76728 0.00095 -0.00124 0.00178 0.00055 2.76782 R20 3.18109 -0.00179 -0.00210 -0.00419 -0.00628 3.17481 A1 2.09744 0.00005 -0.00001 0.00025 0.00024 2.09768 A2 2.09381 -0.00010 -0.00018 -0.00063 -0.00082 2.09300 A3 2.09193 0.00005 0.00019 0.00038 0.00058 2.09251 A4 2.10090 0.00005 0.00012 -0.00002 0.00010 2.10100 A5 2.08993 -0.00006 -0.00020 -0.00023 -0.00043 2.08950 A6 2.09232 0.00001 0.00007 0.00025 0.00033 2.09265 A7 2.08142 -0.00006 -0.00022 -0.00005 -0.00027 2.08115 A8 2.08623 0.00019 0.00052 0.00134 0.00188 2.08811 A9 2.11501 -0.00012 -0.00025 -0.00128 -0.00156 2.11345 A10 2.09463 0.00002 0.00015 0.00004 0.00019 2.09482 A11 2.08802 -0.00014 -0.00047 -0.00117 -0.00166 2.08636 A12 2.10004 0.00012 0.00032 0.00107 0.00141 2.10145 A13 2.09979 -0.00004 0.00007 -0.00026 -0.00020 2.09960 A14 2.09137 0.00011 0.00013 0.00072 0.00086 2.09223 A15 2.09202 -0.00007 -0.00020 -0.00047 -0.00066 2.09135 A16 2.09202 -0.00001 -0.00009 0.00006 -0.00003 2.09199 A17 2.09437 0.00008 0.00027 0.00044 0.00071 2.09508 A18 2.09678 -0.00007 -0.00018 -0.00050 -0.00068 2.09610 A19 1.95459 0.00003 0.00078 0.00088 0.00167 1.95626 A20 1.99768 -0.00014 -0.00013 -0.00165 -0.00181 1.99587 A21 1.91062 0.00027 0.00156 0.00189 0.00345 1.91408 A22 1.86716 0.00000 -0.00005 -0.00007 -0.00011 1.86705 A23 1.83061 -0.00004 -0.00031 -0.00001 -0.00033 1.83028 A24 1.89482 -0.00013 -0.00196 -0.00101 -0.00296 1.89185 A25 1.96417 0.00003 0.00060 -0.00045 0.00013 1.96430 A26 1.90403 -0.00006 -0.00089 -0.00065 -0.00155 1.90247 A27 1.97499 0.00008 0.00049 0.00125 0.00174 1.97673 A28 1.91671 -0.00004 -0.00150 -0.00005 -0.00154 1.91516 A29 1.90071 0.00001 0.00054 0.00035 0.00088 1.90159 A30 1.79557 -0.00002 0.00069 -0.00046 0.00023 1.79580 A31 1.80236 0.00015 -0.00196 -0.00026 -0.00220 1.80016 A32 1.77921 0.00017 -0.00088 -0.00019 -0.00112 1.77809 A33 1.91011 -0.00022 0.00496 -0.00015 0.00482 1.91492 A34 2.07381 0.00024 0.00150 0.00212 0.00360 2.07741 D1 0.00393 0.00001 0.00037 0.00034 0.00071 0.00464 D2 3.13696 0.00003 0.00011 0.00121 0.00131 3.13827 D3 -3.13519 -0.00003 0.00114 -0.00163 -0.00049 -3.13568 D4 -0.00217 -0.00001 0.00089 -0.00077 0.00012 -0.00205 D5 0.01128 -0.00002 -0.00064 -0.00126 -0.00190 0.00938 D6 -3.13487 -0.00004 -0.00041 -0.00245 -0.00287 -3.13773 D7 -3.13278 0.00001 -0.00142 0.00071 -0.00071 -3.13349 D8 0.00426 -0.00001 -0.00119 -0.00048 -0.00167 0.00259 D9 -0.01652 0.00002 0.00075 0.00078 0.00152 -0.01500 D10 3.09062 0.00005 0.00206 0.00129 0.00335 3.09397 D11 3.13365 0.00000 0.00101 -0.00009 0.00092 3.13457 D12 -0.04239 0.00003 0.00232 0.00043 0.00275 -0.03964 D13 0.01403 -0.00002 -0.00159 -0.00097 -0.00256 0.01147 D14 -3.09368 0.00000 -0.00135 0.00089 -0.00046 -3.09414 D15 -3.09252 -0.00006 -0.00294 -0.00155 -0.00449 -3.09701 D16 0.08295 -0.00004 -0.00270 0.00031 -0.00238 0.08057 D17 0.40822 -0.00002 -0.00259 -0.00810 -0.01068 0.39754 D18 2.53724 -0.00010 -0.00215 -0.00875 -0.01089 2.52636 D19 -1.61443 -0.00017 -0.00362 -0.00978 -0.01341 -1.62784 D20 -2.76850 0.00001 -0.00125 -0.00754 -0.00878 -2.77729 D21 -0.63948 -0.00007 -0.00081 -0.00820 -0.00899 -0.64847 D22 1.49203 -0.00014 -0.00228 -0.00923 -0.01151 1.48052 D23 0.00101 0.00001 0.00133 0.00006 0.00139 0.00240 D24 -3.13970 0.00003 0.00104 0.00198 0.00303 -3.13668 D25 3.10849 -0.00002 0.00107 -0.00186 -0.00080 3.10769 D26 -0.03223 0.00001 0.00078 0.00006 0.00084 -0.03139 D27 -1.31753 0.00002 0.00469 0.00315 0.00785 -1.30968 D28 0.81436 -0.00006 0.00254 0.00233 0.00488 0.81923 D29 2.80168 -0.00008 0.00312 0.00206 0.00518 2.80686 D30 1.85805 0.00004 0.00494 0.00505 0.00999 1.86804 D31 -2.29325 -0.00004 0.00279 0.00422 0.00701 -2.28624 D32 -0.30593 -0.00005 0.00336 0.00396 0.00732 -0.29861 D33 -0.01374 0.00002 -0.00021 0.00106 0.00086 -0.01288 D34 3.13242 0.00004 -0.00044 0.00226 0.00182 3.13423 D35 3.12698 -0.00001 0.00008 -0.00086 -0.00078 3.12620 D36 -0.01005 0.00001 -0.00015 0.00033 0.00018 -0.00987 D37 2.30042 0.00008 0.00762 0.01114 0.01875 2.31917 D38 0.31876 0.00021 0.00322 0.01145 0.01467 0.33343 D39 -1.80668 0.00003 0.00849 0.01109 0.01958 -1.78710 D40 2.49485 0.00016 0.00409 0.01141 0.01550 2.51035 D41 0.16031 -0.00007 0.00717 0.01058 0.01775 0.17806 D42 -1.82134 0.00006 0.00277 0.01090 0.01367 -1.80767 D43 -1.12619 -0.00007 -0.00025 0.00245 0.00221 -1.12398 D44 1.03406 -0.00011 -0.00110 0.00142 0.00033 1.03439 D45 3.05560 -0.00012 -0.00077 0.00156 0.00080 3.05640 D46 0.54301 -0.00008 -0.00246 -0.00875 -0.01120 0.53181 D47 -1.35712 -0.00024 -0.00160 -0.00832 -0.00991 -1.36702 Item Value Threshold Converged? Maximum Force 0.001789 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.044100 0.001800 NO RMS Displacement 0.008169 0.001200 NO Predicted change in Energy=-1.627967D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003049 -1.105856 -0.173402 2 6 0 -1.691911 -1.578803 -0.119222 3 6 0 -0.619893 -0.684869 0.053561 4 6 0 -0.883756 0.694178 0.152899 5 6 0 -2.203867 1.161776 0.093304 6 6 0 -3.261936 0.265292 -0.061562 7 1 0 0.865546 -2.215207 -0.282769 8 1 0 -3.828039 -1.805333 -0.301902 9 1 0 -1.499584 -2.646710 -0.203869 10 6 0 0.763086 -1.210959 0.169874 11 6 0 0.260339 1.660317 0.275882 12 1 0 -2.405011 2.230143 0.165837 13 1 0 -4.286199 0.631332 -0.100554 14 1 0 0.714809 1.653767 1.285335 15 8 0 3.084896 -0.071953 0.434795 16 16 0 2.049021 -0.141607 -0.598340 17 8 0 1.253511 1.334390 -0.703786 18 1 0 -0.015301 2.701110 0.011861 19 1 0 1.020567 -1.353943 1.243606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394882 0.000000 3 C 2.430673 1.406483 0.000000 4 C 2.799642 2.427676 1.407573 0.000000 5 C 2.419086 2.796076 2.433239 1.401746 0.000000 6 C 1.399849 2.422599 2.810062 2.426042 1.395413 7 H 4.025996 2.640520 2.159069 3.422628 4.578945 8 H 1.089215 2.155860 3.416723 3.888856 3.405563 9 H 2.153036 1.088384 2.165398 3.415855 3.884443 10 C 3.783207 2.499180 1.484228 2.518318 3.799809 11 C 4.301542 3.802537 2.514783 1.502499 2.520752 12 H 3.406114 3.885593 3.420021 2.161844 1.089553 13 H 2.160926 3.408133 3.898453 3.412449 2.157559 14 H 4.854472 4.267856 2.961067 2.181429 3.190872 15 O 6.204992 5.039387 3.774449 4.051743 5.441481 16 S 5.160790 4.036045 2.800573 3.140713 4.501581 17 O 4.935018 4.183769 2.856680 2.389914 3.552268 18 H 4.842927 4.598463 3.439785 2.191319 2.676939 19 H 4.273048 3.043912 2.134239 3.001814 4.248413 6 7 8 9 10 6 C 0.000000 7 H 4.820572 0.000000 8 H 2.160028 4.711486 0.000000 9 H 3.406742 2.405465 2.477747 0.000000 10 C 4.293447 1.106299 4.653417 2.705687 0.000000 11 C 3.803471 3.962076 5.390677 4.677389 2.916885 12 H 2.155613 5.537050 4.304515 4.973949 4.677396 13 H 1.088403 5.888672 2.487526 4.303656 5.381677 14 H 4.422273 4.177395 5.926396 5.061163 3.074612 15 O 6.375138 3.167641 7.164914 5.296671 2.599676 16 S 5.353500 2.408322 6.115202 4.361622 1.840460 17 O 4.684515 3.595471 5.986779 4.866067 2.735434 18 H 4.059463 5.003286 5.911298 5.554171 3.991884 19 H 4.760800 1.759440 5.108946 3.180816 1.113392 11 12 13 14 15 11 C 0.000000 12 H 2.727802 0.000000 13 H 4.676701 2.483149 0.000000 14 H 1.107060 3.364337 5.289248 0.000000 15 O 3.317247 5.959116 7.423897 3.052677 0.000000 16 S 2.685251 5.103681 6.401581 2.924332 1.464669 17 O 1.432608 3.865669 5.616633 2.085379 2.574517 18 H 1.108574 2.440539 4.747335 1.803254 4.180906 19 H 3.255794 5.073641 5.823216 3.023499 2.561079 16 17 18 19 16 S 0.000000 17 O 1.680036 0.000000 18 H 3.565784 1.997488 0.000000 19 H 2.433155 3.327722 4.362760 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 -3.007547 -0.921797 -0.141309 2 6 0 -1.735041 -1.485366 -0.047432 3 6 0 -0.606401 -0.666664 0.137216 4 6 0 -0.773627 0.729150 0.207931 5 6 0 -2.055337 1.287923 0.108508 6 6 0 -3.170666 0.466008 -0.057849 7 1 0 0.773716 -2.304071 -0.138022 8 1 0 -3.877038 -1.563268 -0.278758 9 1 0 -1.617334 -2.565544 -0.110206 10 6 0 0.732513 -1.287219 0.295812 11 6 0 0.433190 1.613877 0.343410 12 1 0 -2.181522 2.368969 0.158948 13 1 0 -4.165073 0.902909 -0.127798 14 1 0 0.862386 1.593066 1.363674 15 8 0 3.122735 -0.310965 0.599261 16 16 0 2.108893 -0.325404 -0.457702 17 8 0 1.423192 1.201116 -0.606269 18 1 0 0.238599 2.666729 0.056057 19 1 0 0.954059 -1.429010 1.377687 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4224927 0.6879199 0.5668477 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0987891080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\xylylene-SO2-minimum-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000352 -0.000193 -0.000321 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) = -0.789239632783E-01 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9977 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 -0.000123939 0.000065176 -0.000006938 2 6 0.000132664 0.000051708 -0.000107267 3 6 -0.000024165 -0.000197138 -0.000140233 4 6 -0.000043827 0.000280097 0.000029323 5 6 0.000223430 0.000061094 -0.000003850 6 6 -0.000075895 -0.000092681 -0.000000365 7 1 0.000013271 -0.000083702 0.000081770 8 1 0.000004437 -0.000024469 -0.000005412 9 1 -0.000009225 -0.000024735 0.000009095 10 6 0.000045217 -0.000048008 0.000176761 11 6 -0.000126931 -0.000274203 -0.000089174 12 1 -0.000016861 -0.000012234 0.000042430 13 1 0.000006538 0.000022002 0.000003756 14 1 0.000005425 -0.000019407 0.000125844 15 8 0.000500719 0.000310668 0.000370778 16 16 -0.001101654 0.000426383 -0.000764980 17 8 0.000584475 -0.000578671 0.000330087 18 1 0.000011787 0.000085907 -0.000080381 19 1 -0.000005468 0.000052212 0.000028755 ------------------------------------------------------------------- Cartesian Forces: Max 0.001101654 RMS 0.000254686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000874793 RMS 0.000136606 Search for a local minimum. Step number 10 out of a maximum of 111 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 7 8 9 10 DE= -2.40D-05 DEPred=-1.63D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-02 DXNew= 3.7265D+00 1.6913D-01 Trust test= 1.47D+00 RLast= 5.64D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00280 0.00482 0.01422 0.01576 0.01652 Eigenvalues --- 0.02028 0.02045 0.02100 0.02126 0.02135 Eigenvalues --- 0.02175 0.04131 0.05835 0.06582 0.06862 Eigenvalues --- 0.07121 0.10491 0.11341 0.11414 0.11892 Eigenvalues --- 0.12633 0.15948 0.16000 0.16000 0.16007 Eigenvalues --- 0.18342 0.20615 0.22000 0.22339 0.22913 Eigenvalues --- 0.23729 0.24631 0.29367 0.30835 0.31169 Eigenvalues --- 0.31670 0.31924 0.33483 0.34845 0.34867 Eigenvalues --- 0.34953 0.35040 0.36469 0.38083 0.40925 Eigenvalues --- 0.41987 0.44348 0.45206 0.45932 0.47170 Eigenvalues --- 0.56052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-4.61706474D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04988 -1.14551 0.09563 Iteration 1 RMS(Cart)= 0.01317584 RMS(Int)= 0.00010682 Iteration 2 RMS(Cart)= 0.00012875 RMS(Int)= 0.00002683 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63594 0.00012 0.00015 0.00082 0.00097 2.63692 R2 2.64533 0.00000 -0.00080 0.00022 -0.00057 2.64476 R3 2.05832 0.00001 -0.00006 0.00015 0.00009 2.05841 R4 2.65787 -0.00004 -0.00109 0.00016 -0.00094 2.65693 R5 2.05675 0.00002 -0.00005 0.00014 0.00010 2.05684 R6 2.65993 0.00014 0.00097 0.00031 0.00127 2.66119 R7 2.80478 0.00005 -0.00115 -0.00001 -0.00117 2.80361 R8 2.64892 -0.00013 -0.00053 -0.00078 -0.00131 2.64761 R9 2.83931 -0.00017 0.00067 -0.00155 -0.00087 2.83844 R10 2.63695 0.00010 0.00036 0.00064 0.00100 2.63795 R11 2.05896 -0.00001 0.00005 -0.00006 -0.00001 2.05895 R12 2.05678 0.00000 -0.00012 0.00010 -0.00003 2.05676 R13 2.09060 0.00004 -0.00065 0.00002 -0.00064 2.08997 R14 3.47797 0.00009 0.00211 0.00048 0.00257 3.48054 R15 2.10401 0.00002 -0.00037 -0.00015 -0.00052 2.10349 R16 2.09204 0.00012 0.00032 -0.00028 0.00004 2.09208 R17 2.70724 -0.00007 0.00168 -0.00034 0.00137 2.70861 R18 2.09490 0.00010 -0.00071 -0.00017 -0.00088 2.09402 R19 2.76782 0.00063 0.00107 -0.00016 0.00091 2.76873 R20 3.17481 -0.00087 -0.00575 -0.00124 -0.00699 3.16782 A1 2.09768 -0.00001 0.00026 -0.00007 0.00019 2.09787 A2 2.09300 -0.00002 -0.00078 0.00000 -0.00079 2.09221 A3 2.09251 0.00003 0.00053 0.00007 0.00060 2.09311 A4 2.10100 0.00000 0.00006 -0.00033 -0.00029 2.10072 A5 2.08950 -0.00001 -0.00037 0.00008 -0.00028 2.08923 A6 2.09265 0.00001 0.00031 0.00023 0.00055 2.09321 A7 2.08115 -0.00002 -0.00019 0.00008 -0.00009 2.08106 A8 2.08811 0.00012 0.00176 0.00171 0.00354 2.09165 A9 2.11345 -0.00010 -0.00153 -0.00180 -0.00341 2.11004 A10 2.09482 0.00004 0.00014 0.00038 0.00052 2.09534 A11 2.08636 -0.00002 -0.00155 -0.00121 -0.00282 2.08354 A12 2.10145 -0.00002 0.00135 0.00086 0.00226 2.10370 A13 2.09960 0.00000 -0.00024 -0.00020 -0.00045 2.09915 A14 2.09223 0.00002 0.00085 -0.00002 0.00083 2.09307 A15 2.09135 -0.00001 -0.00062 0.00023 -0.00038 2.09097 A16 2.09199 0.00000 0.00000 0.00011 0.00012 2.09211 A17 2.09508 0.00002 0.00063 0.00003 0.00066 2.09574 A18 2.09610 -0.00002 -0.00064 -0.00014 -0.00078 2.09532 A19 1.95626 0.00005 0.00144 0.00098 0.00245 1.95871 A20 1.99587 -0.00022 -0.00185 -0.00288 -0.00484 1.99102 A21 1.91408 0.00006 0.00300 0.00015 0.00317 1.91724 A22 1.86705 0.00006 -0.00009 0.00106 0.00103 1.86807 A23 1.83028 -0.00004 -0.00022 -0.00003 -0.00027 1.83001 A24 1.89185 0.00010 -0.00232 0.00098 -0.00131 1.89054 A25 1.96430 0.00000 -0.00010 0.00026 0.00015 1.96445 A26 1.90247 -0.00004 -0.00127 -0.00140 -0.00271 1.89976 A27 1.97673 0.00000 0.00163 0.00014 0.00179 1.97852 A28 1.91516 0.00007 -0.00101 0.00041 -0.00059 1.91457 A29 1.90159 0.00002 0.00071 0.00055 0.00126 1.90285 A30 1.79580 -0.00006 -0.00004 0.00002 -0.00001 1.79579 A31 1.80016 0.00025 -0.00152 0.00086 -0.00064 1.79952 A32 1.77809 0.00016 -0.00082 -0.00031 -0.00128 1.77681 A33 1.91492 -0.00035 0.00306 -0.00182 0.00126 1.91619 A34 2.07741 0.00008 0.00318 -0.00007 0.00304 2.08045 D1 0.00464 -0.00001 0.00060 -0.00034 0.00026 0.00490 D2 3.13827 -0.00002 0.00133 -0.00205 -0.00071 3.13756 D3 -3.13568 0.00000 -0.00097 0.00207 0.00110 -3.13458 D4 -0.00205 -0.00001 -0.00023 0.00036 0.00013 -0.00192 D5 0.00938 0.00001 -0.00174 0.00147 -0.00026 0.00911 D6 -3.13773 0.00001 -0.00284 0.00229 -0.00056 -3.13829 D7 -3.13349 0.00000 -0.00017 -0.00094 -0.00111 -3.13459 D8 0.00259 0.00000 -0.00128 -0.00013 -0.00140 0.00119 D9 -0.01500 -0.00001 0.00130 -0.00120 0.00009 -0.01490 D10 3.09397 -0.00002 0.00269 -0.00127 0.00142 3.09540 D11 3.13457 0.00000 0.00056 0.00051 0.00107 3.13564 D12 -0.03964 -0.00001 0.00195 0.00044 0.00240 -0.03724 D13 0.01147 0.00002 -0.00205 0.00161 -0.00043 0.01104 D14 -3.09414 0.00001 0.00007 0.00069 0.00077 -3.09337 D15 -3.09701 0.00003 -0.00353 0.00161 -0.00191 -3.09892 D16 0.08057 0.00002 -0.00141 0.00070 -0.00071 0.07986 D17 0.39754 -0.00005 -0.01016 -0.01013 -0.02027 0.37728 D18 2.52636 -0.00009 -0.01056 -0.01013 -0.02066 2.50569 D19 -1.62784 -0.00007 -0.01262 -0.01077 -0.02340 -1.65123 D20 -2.77729 -0.00006 -0.00872 -0.01016 -0.01885 -2.79614 D21 -0.64847 -0.00010 -0.00912 -0.01017 -0.01925 -0.66772 D22 1.48052 -0.00008 -0.01117 -0.01080 -0.02198 1.45854 D23 0.00240 -0.00002 0.00092 -0.00049 0.00043 0.00283 D24 -3.13668 -0.00003 0.00276 -0.00300 -0.00024 -3.13691 D25 3.10769 0.00000 -0.00127 0.00039 -0.00089 3.10680 D26 -0.03139 -0.00002 0.00057 -0.00211 -0.00155 -0.03294 D27 -1.30968 -0.00001 0.00635 0.00600 0.01236 -1.29732 D28 0.81923 0.00006 0.00409 0.00572 0.00980 0.82903 D29 2.80686 -0.00003 0.00418 0.00494 0.00911 2.81597 D30 1.86804 -0.00002 0.00849 0.00509 0.01360 1.88164 D31 -2.28624 0.00005 0.00624 0.00480 0.01104 -2.27519 D32 -0.29861 -0.00004 0.00633 0.00403 0.01036 -0.28825 D33 -0.01288 0.00000 0.00098 -0.00106 -0.00008 -0.01296 D34 3.13423 0.00000 0.00208 -0.00187 0.00021 3.13445 D35 3.12620 0.00001 -0.00085 0.00145 0.00059 3.12678 D36 -0.00987 0.00001 0.00025 0.00063 0.00088 -0.00900 D37 2.31917 -0.00006 0.01661 0.01049 0.02709 2.34626 D38 0.33343 0.00018 0.01410 0.01228 0.02638 0.35982 D39 -1.78710 -0.00010 0.01713 0.01060 0.02772 -1.75938 D40 2.51035 0.00014 0.01463 0.01238 0.02701 2.53736 D41 0.17806 -0.00007 0.01575 0.01154 0.02729 0.20535 D42 -1.80767 0.00017 0.01324 0.01333 0.02658 -1.78109 D43 -1.12398 -0.00008 0.00242 -0.00109 0.00137 -1.12261 D44 1.03439 -0.00006 0.00079 -0.00141 -0.00061 1.03378 D45 3.05640 -0.00003 0.00115 -0.00059 0.00057 3.05698 D46 0.53181 -0.00008 -0.01077 -0.00743 -0.01822 0.51358 D47 -1.36702 -0.00030 -0.00976 -0.00762 -0.01736 -1.38438 Item Value Threshold Converged? Maximum Force 0.000875 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.072728 0.001800 NO RMS Displacement 0.013199 0.001200 NO Predicted change in Energy=-1.459641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003576 -1.105529 -0.179815 2 6 0 -1.692347 -1.579053 -0.119948 3 6 0 -0.621523 -0.685549 0.058324 4 6 0 -0.886118 0.694050 0.157544 5 6 0 -2.205063 1.162046 0.091882 6 6 0 -3.262781 0.265297 -0.068543 7 1 0 0.868058 -2.217991 -0.255223 8 1 0 -3.827723 -1.805469 -0.311585 9 1 0 -1.500285 -2.647138 -0.203598 10 6 0 0.762347 -1.206472 0.179297 11 6 0 0.259724 1.656782 0.285287 12 1 0 -2.407006 2.230251 0.164493 13 1 0 -4.286532 0.632174 -0.112426 14 1 0 0.718683 1.639387 1.292600 15 8 0 3.096085 -0.079866 0.396309 16 16 0 2.038093 -0.141909 -0.615359 17 8 0 1.247926 1.334008 -0.701483 18 1 0 -0.012578 2.700229 0.030375 19 1 0 1.027842 -1.328181 1.253415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395396 0.000000 3 C 2.430488 1.405986 0.000000 4 C 2.799272 2.427757 1.408243 0.000000 5 C 2.419367 2.796672 2.433584 1.401053 0.000000 6 C 1.399547 2.422918 2.810062 2.425587 1.395944 7 H 4.028996 2.642389 2.159987 3.424542 4.581398 8 H 1.089265 2.155880 3.416251 3.888537 3.406164 9 H 2.153372 1.088435 2.165331 3.416308 3.885087 10 C 3.784353 2.500777 1.483607 2.515928 3.797768 11 C 4.300675 3.800714 2.512892 1.502040 2.521378 12 H 3.406152 3.886187 3.420689 2.161728 1.089549 13 H 2.161048 3.408720 3.898441 3.411675 2.157549 14 H 4.853636 4.262244 2.953797 2.181147 3.196541 15 O 6.212067 5.044122 3.781758 4.063729 5.453182 16 S 5.151378 4.028276 2.796954 3.138028 4.494982 17 O 4.929376 4.179631 2.854953 2.387806 3.547131 18 H 4.845002 4.599617 3.440216 2.191802 2.678952 19 H 4.284397 3.057531 2.135796 2.992256 4.242884 6 7 8 9 10 6 C 0.000000 7 H 4.823423 0.000000 8 H 2.160162 4.714203 0.000000 9 H 3.406892 2.407464 2.477304 0.000000 10 C 4.292923 1.105962 4.654944 2.709544 0.000000 11 C 3.803875 3.959304 5.389866 4.675507 2.908967 12 H 2.155853 5.539772 4.304896 4.974592 4.675050 13 H 1.088388 5.891827 2.488427 4.304111 5.381161 14 H 4.426386 4.159018 5.925390 5.053388 3.056185 15 O 6.385171 3.155975 7.170630 5.298811 2.600514 16 S 5.344539 2.410144 6.104712 4.354979 1.841821 17 O 4.678594 3.600020 5.980849 4.863134 2.732325 18 H 4.062327 5.004595 5.913846 5.555389 3.985599 19 H 4.764053 1.758772 5.123821 3.202181 1.113117 11 12 13 14 15 11 C 0.000000 12 H 2.730368 0.000000 13 H 4.677226 2.482570 0.000000 14 H 1.107080 3.375156 5.295352 0.000000 15 O 3.327645 5.972805 7.434302 3.067769 0.000000 16 S 2.684968 5.098454 6.391638 2.924751 1.465151 17 O 1.433333 3.861567 5.609794 2.085599 2.572912 18 H 1.108110 2.443799 4.750150 1.803702 4.186480 19 H 3.230679 5.064225 5.826756 2.983886 2.563308 16 17 18 19 16 S 0.000000 17 O 1.676339 0.000000 18 H 3.563702 1.997760 0.000000 19 H 2.433139 3.310183 4.336633 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 -3.004804 -0.924190 -0.148298 2 6 0 -1.732079 -1.486767 -0.044325 3 6 0 -0.606081 -0.666796 0.146911 4 6 0 -0.775550 0.729597 0.214116 5 6 0 -2.056209 1.287083 0.104241 6 6 0 -3.169827 0.463315 -0.068742 7 1 0 0.779736 -2.305344 -0.098472 8 1 0 -3.872417 -1.567396 -0.289826 9 1 0 -1.613450 -2.567096 -0.103533 10 6 0 0.734170 -1.280504 0.314782 11 6 0 0.431426 1.612378 0.355645 12 1 0 -2.184397 2.368004 0.152146 13 1 0 -4.163788 0.899784 -0.147011 14 1 0 0.861833 1.582967 1.375209 15 8 0 3.134916 -0.315391 0.574873 16 16 0 2.101688 -0.323500 -0.463897 17 8 0 1.419682 1.201953 -0.597949 18 1 0 0.239804 2.667024 0.074733 19 1 0 0.962599 -1.399133 1.397730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4258428 0.6881486 0.5671649 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1368887471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\xylylene-SO2-minimum-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000329 -0.000329 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) = -0.789444643012E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9977 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 0.000037711 -0.000029634 0.000050348 2 6 -0.000006821 0.000020495 -0.000040921 3 6 -0.000240713 -0.000013896 -0.000109289 4 6 -0.000014213 0.000005571 0.000060648 5 6 -0.000150436 -0.000011423 0.000021106 6 6 0.000056275 0.000036687 -0.000018548 7 1 -0.000030496 -0.000130645 0.000053525 8 1 -0.000001852 0.000028941 -0.000040120 9 1 0.000011376 0.000018733 -0.000021717 10 6 0.000448484 0.000014145 0.000069756 11 6 0.000167935 -0.000340239 -0.000104380 12 1 0.000013777 -0.000010220 0.000017235 13 1 -0.000012622 -0.000024700 0.000014578 14 1 -0.000023793 0.000086153 0.000098149 15 8 0.000143274 0.000218865 0.000072112 16 16 -0.000213436 -0.000752200 -0.000339879 17 8 0.000021549 0.000690556 0.000205475 18 1 -0.000058726 0.000211265 -0.000080104 19 1 -0.000147273 -0.000018455 0.000092026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752200 RMS 0.000183466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000470178 RMS 0.000089379 Search for a local minimum. Step number 11 out of a maximum of 111 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 7 8 9 10 11 DE= -2.05D-05 DEPred=-1.46D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 9.25D-02 DXNew= 3.7265D+00 2.7750D-01 Trust test= 1.40D+00 RLast= 9.25D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00466 0.01412 0.01573 0.01633 Eigenvalues --- 0.02032 0.02047 0.02095 0.02131 0.02134 Eigenvalues --- 0.02184 0.04094 0.05671 0.06245 0.06632 Eigenvalues --- 0.07141 0.10752 0.11106 0.11425 0.11761 Eigenvalues --- 0.12233 0.15999 0.16000 0.16003 0.16050 Eigenvalues --- 0.18270 0.21046 0.22000 0.22203 0.22784 Eigenvalues --- 0.23681 0.24664 0.29125 0.30836 0.31048 Eigenvalues --- 0.31645 0.32040 0.32998 0.34847 0.34864 Eigenvalues --- 0.34955 0.35037 0.38066 0.39319 0.41136 Eigenvalues --- 0.42597 0.44676 0.45943 0.47142 0.48952 Eigenvalues --- 0.55737 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.21225668D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49453 -0.41259 -0.25374 0.17180 Iteration 1 RMS(Cart)= 0.00891113 RMS(Int)= 0.00005665 Iteration 2 RMS(Cart)= 0.00006566 RMS(Int)= 0.00001922 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63692 -0.00004 0.00017 0.00010 0.00027 2.63718 R2 2.64476 -0.00001 -0.00013 -0.00018 -0.00031 2.64445 R3 2.05841 -0.00001 -0.00001 0.00000 -0.00001 2.05840 R4 2.65693 -0.00004 -0.00044 -0.00020 -0.00065 2.65628 R5 2.05684 -0.00001 0.00003 -0.00005 -0.00002 2.05682 R6 2.66119 0.00011 0.00042 0.00018 0.00059 2.66178 R7 2.80361 0.00024 -0.00018 0.00001 -0.00018 2.80343 R8 2.64761 0.00009 -0.00039 0.00012 -0.00027 2.64733 R9 2.83844 0.00014 0.00004 0.00013 0.00018 2.83863 R10 2.63795 -0.00005 0.00021 0.00010 0.00032 2.63827 R11 2.05895 -0.00001 -0.00003 0.00000 -0.00003 2.05892 R12 2.05676 0.00000 -0.00005 0.00004 -0.00001 2.05675 R13 2.08997 0.00010 -0.00001 -0.00009 -0.00009 2.08987 R14 3.48054 0.00001 0.00052 -0.00024 0.00026 3.48080 R15 2.10349 0.00006 -0.00003 -0.00021 -0.00024 2.10325 R16 2.09208 0.00008 0.00046 -0.00023 0.00022 2.09230 R17 2.70861 -0.00005 0.00062 -0.00035 0.00028 2.70889 R18 2.09402 0.00023 0.00044 -0.00011 0.00033 2.09436 R19 2.76873 0.00016 0.00139 -0.00071 0.00068 2.76942 R20 3.16782 0.00047 -0.00245 0.00035 -0.00210 3.16572 A1 2.09787 0.00002 0.00012 0.00001 0.00013 2.09801 A2 2.09221 0.00001 -0.00032 0.00011 -0.00021 2.09199 A3 2.09311 -0.00003 0.00020 -0.00012 0.00008 2.09319 A4 2.10072 0.00001 -0.00022 -0.00001 -0.00024 2.10047 A5 2.08923 0.00001 -0.00003 0.00007 0.00005 2.08928 A6 2.09321 -0.00002 0.00025 -0.00006 0.00019 2.09340 A7 2.08106 0.00001 0.00009 0.00013 0.00023 2.08129 A8 2.09165 -0.00003 0.00153 0.00042 0.00199 2.09364 A9 2.11004 0.00003 -0.00163 -0.00054 -0.00222 2.10782 A10 2.09534 -0.00005 0.00016 -0.00019 -0.00003 2.09531 A11 2.08354 0.00004 -0.00119 0.00016 -0.00105 2.08249 A12 2.10370 0.00001 0.00100 0.00002 0.00105 2.10475 A13 2.09915 -0.00001 -0.00029 0.00004 -0.00026 2.09889 A14 2.09307 -0.00001 0.00039 -0.00004 0.00035 2.09342 A15 2.09097 0.00002 -0.00010 0.00000 -0.00009 2.09088 A16 2.09211 0.00002 0.00012 0.00003 0.00015 2.09225 A17 2.09574 -0.00004 0.00019 -0.00013 0.00006 2.09580 A18 2.09532 0.00002 -0.00031 0.00010 -0.00021 2.09511 A19 1.95871 0.00001 0.00078 0.00051 0.00131 1.96002 A20 1.99102 -0.00013 -0.00245 -0.00145 -0.00398 1.98704 A21 1.91724 -0.00010 0.00072 -0.00001 0.00074 1.91798 A22 1.86807 0.00006 0.00054 0.00066 0.00124 1.86931 A23 1.83001 -0.00003 0.00006 -0.00032 -0.00026 1.82975 A24 1.89054 0.00020 0.00053 0.00073 0.00127 1.89181 A25 1.96445 0.00000 -0.00035 0.00052 0.00018 1.96463 A26 1.89976 -0.00003 -0.00083 0.00105 0.00020 1.89996 A27 1.97852 0.00001 0.00068 -0.00040 0.00029 1.97881 A28 1.91457 0.00010 0.00067 -0.00080 -0.00013 1.91445 A29 1.90285 -0.00003 0.00030 -0.00010 0.00020 1.90304 A30 1.79579 -0.00004 -0.00048 -0.00037 -0.00084 1.79495 A31 1.79952 0.00016 0.00092 0.00007 0.00100 1.80052 A32 1.77681 0.00009 -0.00009 0.00046 0.00026 1.77707 A33 1.91619 -0.00025 -0.00258 0.00017 -0.00239 1.91380 A34 2.08045 -0.00007 0.00071 0.00207 0.00272 2.08317 D1 0.00490 -0.00001 -0.00008 -0.00034 -0.00042 0.00448 D2 3.13756 -0.00001 -0.00032 0.00027 -0.00005 3.13751 D3 -3.13458 -0.00002 -0.00033 -0.00054 -0.00087 -3.13545 D4 -0.00192 -0.00001 -0.00057 0.00007 -0.00050 -0.00242 D5 0.00911 0.00002 0.00018 0.00035 0.00053 0.00964 D6 -3.13829 0.00001 -0.00021 0.00045 0.00024 -3.13806 D7 -3.13459 0.00002 0.00042 0.00055 0.00098 -3.13361 D8 0.00119 0.00002 0.00003 0.00066 0.00069 0.00187 D9 -0.01490 -0.00001 -0.00037 -0.00024 -0.00062 -0.01552 D10 3.09540 -0.00004 -0.00052 -0.00001 -0.00052 3.09487 D11 3.13564 -0.00002 -0.00013 -0.00085 -0.00098 3.13466 D12 -0.03724 -0.00004 -0.00027 -0.00062 -0.00089 -0.03813 D13 0.01104 0.00003 0.00073 0.00081 0.00155 0.01259 D14 -3.09337 0.00003 0.00132 0.00105 0.00238 -3.09099 D15 -3.09892 0.00006 0.00082 0.00056 0.00137 -3.09755 D16 0.07986 0.00006 0.00141 0.00079 0.00220 0.08206 D17 0.37728 -0.00007 -0.00902 -0.00579 -0.01479 0.36248 D18 2.50569 -0.00008 -0.00955 -0.00561 -0.01515 2.49055 D19 -1.65123 0.00003 -0.01005 -0.00569 -0.01574 -1.66697 D20 -2.79614 -0.00009 -0.00914 -0.00553 -0.01465 -2.81079 D21 -0.66772 -0.00010 -0.00967 -0.00536 -0.01500 -0.68272 D22 1.45854 0.00000 -0.01016 -0.00543 -0.01559 1.44295 D23 0.00283 -0.00003 -0.00064 -0.00081 -0.00145 0.00138 D24 -3.13691 -0.00002 -0.00062 -0.00032 -0.00094 -3.13786 D25 3.10680 -0.00003 -0.00128 -0.00105 -0.00234 3.10446 D26 -0.03294 -0.00002 -0.00127 -0.00056 -0.00183 -0.03477 D27 -1.29732 -0.00003 0.00335 -0.00071 0.00264 -1.29468 D28 0.82903 0.00006 0.00340 -0.00065 0.00274 0.83177 D29 2.81597 0.00000 0.00267 -0.00067 0.00199 2.81797 D30 1.88164 -0.00003 0.00397 -0.00047 0.00350 1.88514 D31 -2.27519 0.00006 0.00401 -0.00041 0.00360 -2.27159 D32 -0.28825 0.00000 0.00328 -0.00043 0.00285 -0.28540 D33 -0.01296 0.00000 0.00018 0.00023 0.00041 -0.01255 D34 3.13445 0.00001 0.00057 0.00013 0.00070 3.13515 D35 3.12678 0.00000 0.00017 -0.00026 -0.00010 3.12668 D36 -0.00900 0.00000 0.00056 -0.00036 0.00019 -0.00880 D37 2.34626 -0.00009 0.00941 0.00939 0.01878 2.36504 D38 0.35982 0.00010 0.01192 0.00902 0.02094 0.38076 D39 -1.75938 -0.00011 0.00916 0.00955 0.01870 -1.74069 D40 2.53736 0.00008 0.01166 0.00918 0.02085 2.55822 D41 0.20535 -0.00003 0.00975 0.00984 0.01959 0.22495 D42 -1.78109 0.00016 0.01226 0.00947 0.02175 -1.75933 D43 -1.12261 0.00004 0.00104 0.00653 0.00758 -1.11503 D44 1.03378 0.00008 0.00052 0.00734 0.00786 1.04164 D45 3.05698 0.00007 0.00091 0.00669 0.00760 3.06458 D46 0.51358 -0.00008 -0.00815 -0.00975 -0.01792 0.49567 D47 -1.38438 -0.00021 -0.00824 -0.01009 -0.01833 -1.40271 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.052000 0.001800 NO RMS Displacement 0.008923 0.001200 NO Predicted change in Energy=-6.399806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003513 -1.105417 -0.184759 2 6 0 -1.692388 -1.579217 -0.121615 3 6 0 -0.622496 -0.686051 0.061180 4 6 0 -0.887246 0.693800 0.160902 5 6 0 -2.205910 1.161850 0.093062 6 6 0 -3.263108 0.265029 -0.071781 7 1 0 0.869141 -2.221155 -0.234587 8 1 0 -3.827106 -1.805167 -0.320871 9 1 0 -1.500104 -2.647145 -0.206595 10 6 0 0.761914 -1.204215 0.186577 11 6 0 0.259556 1.655304 0.290390 12 1 0 -2.408390 2.229853 0.166895 13 1 0 -4.286723 0.631982 -0.118010 14 1 0 0.719367 1.635029 1.297392 15 8 0 3.104233 -0.086080 0.368792 16 16 0 2.030250 -0.144575 -0.626630 17 8 0 1.247026 1.334565 -0.697993 18 1 0 -0.011632 2.699790 0.037791 19 1 0 1.030355 -1.311111 1.261409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395537 0.000000 3 C 2.430143 1.405642 0.000000 4 C 2.799151 2.427895 1.408555 0.000000 5 C 2.419474 2.797006 2.433712 1.400909 0.000000 6 C 1.399383 2.422991 2.809815 2.425429 1.396112 7 H 4.030484 2.643157 2.160788 3.426116 4.583450 8 H 1.089257 2.155870 3.415832 3.888408 3.406289 9 H 2.153518 1.088423 2.165130 3.416513 3.885408 10 C 3.784983 2.501841 1.483513 2.514528 3.796707 11 C 4.300578 3.800259 2.512469 1.502137 2.522094 12 H 3.406150 3.886504 3.420978 2.161799 1.089532 13 H 2.160934 3.408810 3.898189 3.411459 2.157567 14 H 4.854549 4.261634 2.952326 2.181450 3.198680 15 O 6.216914 5.047527 3.787228 4.072264 5.461773 16 S 5.143660 4.021352 2.793447 3.136059 4.491075 17 O 4.927881 4.178815 2.855582 2.388180 3.546599 18 H 4.845665 4.600027 3.440584 2.192225 2.680143 19 H 4.290198 3.065610 2.136156 2.984623 4.237213 6 7 8 9 10 6 C 0.000000 7 H 4.825256 0.000000 8 H 2.160058 4.715424 0.000000 9 H 3.406921 2.407399 2.477281 0.000000 10 C 4.292578 1.105913 4.655937 2.711707 0.000000 11 C 3.804366 3.959057 5.389741 4.674877 2.905167 12 H 2.155932 5.542100 4.304888 4.974896 4.673761 13 H 1.088384 5.893803 2.488392 4.304156 5.380811 14 H 4.428503 4.152054 5.926562 5.052232 3.049103 15 O 6.392215 3.149325 7.174562 5.300004 2.601900 16 S 5.338097 2.411236 6.095874 4.347722 1.841961 17 O 4.677324 3.605647 5.978876 4.862326 2.731887 18 H 4.063516 5.006561 5.914483 5.555626 3.982683 19 H 4.763972 1.758457 5.132506 3.216091 1.112992 11 12 13 14 15 11 C 0.000000 12 H 2.731904 0.000000 13 H 4.677888 2.482438 0.000000 14 H 1.107198 3.378565 5.298151 0.000000 15 O 3.336278 5.982752 7.441694 3.084170 0.000000 16 S 2.686234 5.095991 6.384817 2.930404 1.465512 17 O 1.433483 3.861560 5.608242 2.085729 2.570113 18 H 1.108287 2.445804 4.751474 1.804070 4.192762 19 H 3.215063 5.055824 5.826639 2.962727 2.568742 16 17 18 19 16 S 0.000000 17 O 1.675228 0.000000 18 H 3.563868 1.997358 0.000000 19 H 2.434191 3.299364 4.320914 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 -3.002559 -0.926197 -0.153569 2 6 0 -1.729752 -1.487636 -0.042793 3 6 0 -0.605903 -0.666455 0.153302 4 6 0 -0.776866 0.730200 0.217759 5 6 0 -2.057459 1.286319 0.102183 6 6 0 -3.169401 0.461011 -0.075527 7 1 0 0.783166 -2.306706 -0.068206 8 1 0 -3.868662 -1.570403 -0.299678 9 1 0 -1.609803 -2.567871 -0.100843 10 6 0 0.735178 -1.275824 0.329313 11 6 0 0.429901 1.613080 0.361461 12 1 0 -2.187262 2.367087 0.148795 13 1 0 -4.163390 0.896459 -0.158887 14 1 0 0.859107 1.583243 1.381648 15 8 0 3.143529 -0.317868 0.557455 16 16 0 2.096080 -0.324062 -0.467502 17 8 0 1.419731 1.203570 -0.591120 18 1 0 0.238997 2.667977 0.080309 19 1 0 0.965655 -1.377397 1.413432 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4267422 0.6882978 0.5672579 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1344717278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\xylylene-SO2-minimum-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000261 -0.000185 -0.000214 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789554800769E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9977 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 0.000045894 -0.000089863 0.000012976 2 6 -0.000047207 -0.000049088 -0.000052481 3 6 -0.000170203 0.000144215 -0.000027134 4 6 0.000041054 -0.000003634 0.000042766 5 6 -0.000117838 -0.000036077 -0.000030245 6 6 0.000069175 0.000111963 0.000002993 7 1 -0.000025930 -0.000086312 0.000056177 8 1 -0.000016796 0.000021739 -0.000017422 9 1 0.000010792 0.000008204 -0.000005636 10 6 0.000381882 0.000056701 -0.000002116 11 6 0.000201469 -0.000314482 -0.000061773 12 1 0.000030524 -0.000006251 0.000014718 13 1 -0.000024596 -0.000024108 0.000024567 14 1 -0.000047346 0.000065635 -0.000001998 15 8 -0.000129013 0.000014752 -0.000150708 16 16 0.000438695 -0.001016269 0.000075257 17 8 -0.000450499 0.001102762 0.000074391 18 1 -0.000072815 0.000130534 -0.000028577 19 1 -0.000117242 -0.000030421 0.000074245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102762 RMS 0.000235381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001016686 RMS 0.000114351 Search for a local minimum. Step number 12 out of a maximum of 111 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 7 8 9 10 11 12 DE= -1.10D-05 DEPred=-6.40D-06 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 6.92D-02 DXNew= 3.7265D+00 2.0751D-01 Trust test= 1.72D+00 RLast= 6.92D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00467 0.01336 0.01595 0.01615 Eigenvalues --- 0.02027 0.02038 0.02099 0.02126 0.02135 Eigenvalues --- 0.02192 0.04018 0.05273 0.06129 0.06621 Eigenvalues --- 0.07139 0.10090 0.11135 0.11445 0.11671 Eigenvalues --- 0.11961 0.15999 0.16000 0.16001 0.16065 Eigenvalues --- 0.18244 0.21076 0.22000 0.22326 0.22765 Eigenvalues --- 0.23677 0.24668 0.28892 0.30924 0.31147 Eigenvalues --- 0.31604 0.31892 0.32980 0.34847 0.34866 Eigenvalues --- 0.34956 0.35037 0.38048 0.40537 0.42325 Eigenvalues --- 0.43147 0.44822 0.45950 0.47217 0.52332 Eigenvalues --- 0.64683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.30364876D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.00917 -0.98623 -0.56154 0.63660 -0.09801 Iteration 1 RMS(Cart)= 0.00988161 RMS(Int)= 0.00006263 Iteration 2 RMS(Cart)= 0.00007836 RMS(Int)= 0.00000971 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63718 -0.00003 0.00031 -0.00015 0.00016 2.63734 R2 2.64445 0.00005 0.00002 -0.00008 -0.00005 2.64440 R3 2.05840 0.00000 0.00004 -0.00004 -0.00001 2.05839 R4 2.65628 0.00005 -0.00015 -0.00039 -0.00054 2.65574 R5 2.05682 -0.00001 0.00001 -0.00007 -0.00006 2.05676 R6 2.66178 0.00002 0.00021 0.00001 0.00022 2.66200 R7 2.80343 0.00020 0.00024 0.00001 0.00024 2.80367 R8 2.64733 0.00004 -0.00012 -0.00016 -0.00028 2.64705 R9 2.83863 0.00002 -0.00030 0.00042 0.00013 2.83875 R10 2.63827 -0.00006 0.00025 -0.00012 0.00013 2.63840 R11 2.05892 -0.00001 -0.00005 -0.00001 -0.00006 2.05886 R12 2.05675 0.00001 0.00006 -0.00002 0.00004 2.05679 R13 2.08987 0.00006 0.00012 -0.00017 -0.00005 2.08982 R14 3.48080 -0.00005 -0.00048 0.00004 -0.00045 3.48036 R15 2.10325 0.00005 -0.00014 0.00004 -0.00010 2.10315 R16 2.09230 -0.00002 -0.00006 -0.00002 -0.00008 2.09222 R17 2.70889 -0.00012 -0.00049 0.00021 -0.00028 2.70861 R18 2.09436 0.00015 0.00040 0.00018 0.00058 2.09494 R19 2.76942 -0.00020 -0.00010 -0.00004 -0.00014 2.76927 R20 3.16572 0.00102 0.00024 0.00179 0.00204 3.16776 A1 2.09801 0.00000 0.00000 0.00011 0.00011 2.09812 A2 2.09199 0.00003 0.00013 -0.00013 0.00000 2.09199 A3 2.09319 -0.00003 -0.00014 0.00003 -0.00011 2.09308 A4 2.10047 -0.00001 -0.00025 -0.00024 -0.00050 2.09998 A5 2.08928 0.00002 0.00019 0.00005 0.00024 2.08952 A6 2.09340 -0.00001 0.00006 0.00019 0.00026 2.09366 A7 2.08129 0.00002 0.00028 0.00024 0.00053 2.08182 A8 2.09364 -0.00009 0.00130 0.00082 0.00214 2.09578 A9 2.10782 0.00007 -0.00159 -0.00106 -0.00267 2.10515 A10 2.09531 -0.00003 -0.00005 -0.00002 -0.00007 2.09524 A11 2.08249 0.00006 -0.00043 -0.00110 -0.00154 2.08095 A12 2.10475 -0.00003 0.00048 0.00109 0.00159 2.10634 A13 2.09889 0.00001 -0.00014 -0.00019 -0.00033 2.09856 A14 2.09342 -0.00004 -0.00003 0.00016 0.00013 2.09354 A15 2.09088 0.00002 0.00017 0.00003 0.00020 2.09108 A16 2.09225 0.00001 0.00013 0.00010 0.00023 2.09249 A17 2.09580 -0.00004 -0.00019 0.00001 -0.00018 2.09563 A18 2.09511 0.00002 0.00006 -0.00011 -0.00005 2.09506 A19 1.96002 -0.00001 0.00080 0.00051 0.00134 1.96136 A20 1.98704 -0.00003 -0.00320 -0.00118 -0.00443 1.98262 A21 1.91798 -0.00010 -0.00040 0.00037 -0.00001 1.91797 A22 1.86931 0.00003 0.00131 0.00045 0.00178 1.87109 A23 1.82975 -0.00003 -0.00022 -0.00035 -0.00057 1.82918 A24 1.89181 0.00014 0.00203 0.00025 0.00229 1.89409 A25 1.96463 -0.00001 0.00036 0.00024 0.00060 1.96523 A26 1.89996 0.00000 0.00061 -0.00107 -0.00046 1.89950 A27 1.97881 -0.00002 -0.00041 0.00020 -0.00020 1.97861 A28 1.91445 0.00007 0.00007 0.00071 0.00078 1.91522 A29 1.90304 -0.00002 -0.00002 -0.00023 -0.00025 1.90280 A30 1.79495 -0.00002 -0.00069 0.00016 -0.00052 1.79442 A31 1.80052 0.00003 0.00137 -0.00043 0.00094 1.80146 A32 1.77707 -0.00004 0.00047 -0.00075 -0.00034 1.77673 A33 1.91380 -0.00003 -0.00292 0.00071 -0.00221 1.91160 A34 2.08317 -0.00012 0.00150 -0.00096 0.00050 2.08368 D1 0.00448 0.00000 -0.00064 0.00044 -0.00020 0.00428 D2 3.13751 -0.00002 -0.00073 0.00037 -0.00036 3.13714 D3 -3.13545 0.00000 -0.00011 -0.00049 -0.00060 -3.13605 D4 -0.00242 -0.00001 -0.00020 -0.00056 -0.00076 -0.00319 D5 0.00964 0.00002 0.00129 -0.00025 0.00104 0.01068 D6 -3.13806 0.00002 0.00160 -0.00061 0.00099 -3.13707 D7 -3.13361 0.00001 0.00076 0.00069 0.00144 -3.13217 D8 0.00187 0.00001 0.00107 0.00032 0.00139 0.00327 D9 -0.01552 -0.00002 -0.00113 -0.00022 -0.00136 -0.01688 D10 3.09487 -0.00004 -0.00145 -0.00034 -0.00178 3.09309 D11 3.13466 -0.00001 -0.00105 -0.00015 -0.00119 3.13346 D12 -0.03813 -0.00003 -0.00136 -0.00026 -0.00162 -0.03975 D13 0.01259 0.00003 0.00228 -0.00019 0.00209 0.01468 D14 -3.09099 0.00002 0.00211 0.00069 0.00281 -3.08818 D15 -3.09755 0.00005 0.00254 -0.00011 0.00243 -3.09512 D16 0.08206 0.00005 0.00238 0.00077 0.00315 0.08521 D17 0.36248 -0.00006 -0.01072 -0.00638 -0.01710 0.34538 D18 2.49055 -0.00005 -0.01078 -0.00627 -0.01706 2.47349 D19 -1.66697 0.00004 -0.01069 -0.00650 -0.01719 -1.68416 D20 -2.81079 -0.00008 -0.01100 -0.00647 -0.01747 -2.82826 D21 -0.68272 -0.00007 -0.01107 -0.00637 -0.01743 -0.70015 D22 1.44295 0.00002 -0.01098 -0.00659 -0.01756 1.42538 D23 0.00138 -0.00002 -0.00165 0.00039 -0.00126 0.00011 D24 -3.13786 -0.00002 -0.00216 0.00083 -0.00132 -3.13918 D25 3.10446 0.00000 -0.00151 -0.00056 -0.00206 3.10240 D26 -0.03477 -0.00001 -0.00201 -0.00011 -0.00212 -0.03689 D27 -1.29468 -0.00001 0.00066 0.00358 0.00423 -1.29045 D28 0.83177 0.00008 0.00142 0.00389 0.00529 0.83706 D29 2.81797 0.00004 0.00072 0.00353 0.00425 2.82221 D30 1.88514 -0.00002 0.00050 0.00449 0.00500 1.89013 D31 -2.27159 0.00007 0.00126 0.00480 0.00605 -2.26554 D32 -0.28540 0.00003 0.00057 0.00445 0.00501 -0.28039 D33 -0.01255 -0.00001 -0.00014 -0.00017 -0.00030 -0.01286 D34 3.13515 -0.00001 -0.00045 0.00019 -0.00026 3.13489 D35 3.12668 0.00000 0.00037 -0.00061 -0.00024 3.12644 D36 -0.00880 -0.00001 0.00006 -0.00025 -0.00019 -0.00900 D37 2.36504 -0.00001 0.01263 0.00706 0.01968 2.38472 D38 0.38076 0.00002 0.01517 0.00670 0.02186 0.40262 D39 -1.74069 -0.00002 0.01247 0.00726 0.01971 -1.72097 D40 2.55822 0.00001 0.01501 0.00690 0.02190 2.58012 D41 0.22495 0.00003 0.01380 0.00719 0.02101 0.24596 D42 -1.75933 0.00006 0.01634 0.00684 0.02319 -1.73614 D43 -1.11503 0.00005 0.00639 -0.00190 0.00449 -1.11053 D44 1.04164 0.00008 0.00728 -0.00185 0.00544 1.04708 D45 3.06458 0.00008 0.00694 -0.00172 0.00522 3.06980 D46 0.49567 -0.00005 -0.01348 -0.00309 -0.01658 0.47909 D47 -1.40271 -0.00005 -0.01422 -0.00251 -0.01672 -1.41944 Item Value Threshold Converged? Maximum Force 0.001017 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.055268 0.001800 NO RMS Displacement 0.009897 0.001200 NO Predicted change in Energy=-4.488452D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003190 -1.105350 -0.190497 2 6 0 -1.692208 -1.579387 -0.124344 3 6 0 -0.623515 -0.686336 0.063762 4 6 0 -0.888333 0.693573 0.164134 5 6 0 -2.206705 1.161679 0.094137 6 6 0 -3.263242 0.264772 -0.075019 7 1 0 0.870534 -2.224568 -0.210291 8 1 0 -3.826333 -1.804694 -0.331305 9 1 0 -1.499470 -2.647071 -0.210950 10 6 0 0.761644 -1.201401 0.194996 11 6 0 0.259904 1.653197 0.295628 12 1 0 -2.409524 2.229468 0.169690 13 1 0 -4.286896 0.631500 -0.122716 14 1 0 0.721722 1.628796 1.301573 15 8 0 3.111628 -0.092257 0.339545 16 16 0 2.021828 -0.148282 -0.638567 17 8 0 1.244270 1.335641 -0.696660 18 1 0 -0.010702 2.699242 0.047549 19 1 0 1.031816 -1.291454 1.270882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395622 0.000000 3 C 2.429623 1.405357 0.000000 4 C 2.799019 2.428124 1.408671 0.000000 5 C 2.419674 2.797479 2.433634 1.400760 0.000000 6 C 1.399356 2.423119 2.809275 2.425131 1.396183 7 H 4.032217 2.644106 2.161816 3.427733 4.585711 8 H 1.089254 2.155942 3.415383 3.888270 3.406400 9 H 2.153716 1.088392 2.165004 3.416735 3.885851 10 C 3.785737 2.503247 1.483638 2.512828 3.795447 11 C 4.300428 3.799569 2.511495 1.502204 2.523162 12 H 3.406345 3.886950 3.420959 2.161719 1.089503 13 H 2.160820 3.408875 3.897669 3.411212 2.157617 14 H 4.855594 4.260603 2.949860 2.181899 3.201841 15 O 6.220795 5.050108 3.792134 4.080193 5.469666 16 S 5.134934 4.013298 2.789375 3.134021 4.487020 17 O 4.924992 4.177061 2.855741 2.387721 3.544693 18 H 4.846294 4.600400 3.440631 2.192381 2.681175 19 H 4.295524 3.074064 2.136217 2.975264 4.229729 6 7 8 9 10 6 C 0.000000 7 H 4.827341 0.000000 8 H 2.159964 4.717150 0.000000 9 H 3.407081 2.407370 2.477575 0.000000 10 C 4.292119 1.105887 4.657305 2.714294 0.000000 11 C 3.804952 3.958016 5.389563 4.673791 2.900104 12 H 2.156095 5.544511 4.304975 4.975311 4.672025 13 H 1.088407 5.896090 2.488105 4.304248 5.380356 14 H 4.431197 4.142016 5.927896 5.050194 3.039099 15 O 6.398305 3.141906 7.177589 5.300221 2.602598 16 S 5.331058 2.412439 6.085976 4.338934 1.841725 17 O 4.674491 3.612662 5.975467 4.860660 2.732135 18 H 4.064565 5.008689 5.915066 5.555746 3.979105 19 H 4.762438 1.758006 5.141209 3.231243 1.112938 11 12 13 14 15 11 C 0.000000 12 H 2.733824 0.000000 13 H 4.678917 2.482646 0.000000 14 H 1.107157 3.383292 5.301835 0.000000 15 O 3.343781 5.991859 7.448198 3.098253 0.000000 16 S 2.687457 5.093511 6.377630 2.934693 1.465436 17 O 1.433336 3.860013 5.605267 2.086128 2.568976 18 H 1.108594 2.447438 4.752934 1.804127 4.198413 19 H 3.196551 5.045031 5.824823 2.936828 2.575088 16 17 18 19 16 S 0.000000 17 O 1.676305 0.000000 18 H 3.565154 1.997050 0.000000 19 H 2.435767 3.289071 4.302213 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 -2.999662 -0.928571 -0.159434 2 6 0 -1.726763 -1.488647 -0.041950 3 6 0 -0.605485 -0.665825 0.159860 4 6 0 -0.778053 0.730871 0.221635 5 6 0 -2.058615 1.285439 0.100210 6 6 0 -3.168598 0.458402 -0.082200 7 1 0 0.787203 -2.307912 -0.033567 8 1 0 -3.864217 -1.573695 -0.310548 9 1 0 -1.605102 -2.568708 -0.099067 10 6 0 0.736643 -1.270288 0.345595 11 6 0 0.428787 1.613344 0.367902 12 1 0 -2.189993 2.366024 0.145963 13 1 0 -4.162868 0.892414 -0.169905 14 1 0 0.857769 1.581845 1.388087 15 8 0 3.151729 -0.319817 0.539204 16 16 0 2.090183 -0.325306 -0.471040 17 8 0 1.418133 1.206082 -0.585925 18 1 0 0.237934 2.669069 0.088617 19 1 0 0.967941 -1.352601 1.431117 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4269426 0.6886257 0.5675223 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1406354793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\xylylene-SO2-minimum-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000331 -0.000208 -0.000262 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) = -0.789637282771E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9977 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 0.000023554 -0.000073566 -0.000031276 2 6 -0.000061382 -0.000083366 -0.000022118 3 6 -0.000002099 0.000087368 0.000049966 4 6 0.000039298 -0.000004099 0.000092346 5 6 -0.000074255 -0.000010925 -0.000031200 6 6 0.000030924 0.000091318 0.000003515 7 1 -0.000011087 -0.000017492 0.000037244 8 1 -0.000018008 0.000009225 0.000008973 9 1 0.000008692 -0.000000878 -0.000000469 10 6 0.000084594 0.000050244 -0.000053176 11 6 0.000080353 -0.000087938 -0.000125195 12 1 0.000023427 0.000003440 -0.000001905 13 1 -0.000018223 -0.000014953 0.000015147 14 1 -0.000034945 0.000020268 -0.000056227 15 8 -0.000139942 -0.000087934 -0.000158731 16 16 0.000572006 -0.000757848 0.000176594 17 8 -0.000420229 0.000871751 0.000057417 18 1 -0.000053958 0.000028167 0.000025687 19 1 -0.000028719 -0.000022783 0.000013410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871751 RMS 0.000189002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000905026 RMS 0.000098773 Search for a local minimum. Step number 13 out of a maximum of 111 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 7 8 9 10 11 12 13 DE= -8.25D-06 DEPred=-4.49D-06 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 7.35D-02 DXNew= 3.7265D+00 2.2063D-01 Trust test= 1.84D+00 RLast= 7.35D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00103 0.00479 0.01330 0.01596 0.01620 Eigenvalues --- 0.02020 0.02040 0.02099 0.02121 0.02135 Eigenvalues --- 0.02198 0.04026 0.05329 0.06167 0.06622 Eigenvalues --- 0.07099 0.09529 0.11186 0.11462 0.11568 Eigenvalues --- 0.11908 0.15996 0.15999 0.16000 0.16032 Eigenvalues --- 0.18215 0.20741 0.22000 0.22438 0.22833 Eigenvalues --- 0.23677 0.24644 0.28724 0.30916 0.31157 Eigenvalues --- 0.31532 0.31864 0.32980 0.34848 0.34866 Eigenvalues --- 0.34955 0.35037 0.37954 0.40444 0.42336 Eigenvalues --- 0.43412 0.44836 0.45886 0.46859 0.48635 Eigenvalues --- 0.60472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.60090892D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66949 -0.65678 -0.40006 0.58251 -0.19516 Iteration 1 RMS(Cart)= 0.00449312 RMS(Int)= 0.00001682 Iteration 2 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000818 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63734 0.00000 -0.00020 0.00023 0.00003 2.63737 R2 2.64440 0.00007 0.00001 0.00023 0.00024 2.64464 R3 2.05839 0.00001 -0.00005 0.00007 0.00002 2.05842 R4 2.65574 0.00010 -0.00022 0.00035 0.00014 2.65588 R5 2.05676 0.00000 -0.00008 0.00008 0.00000 2.05676 R6 2.66200 0.00003 -0.00012 0.00006 -0.00006 2.66195 R7 2.80367 0.00007 0.00034 -0.00024 0.00011 2.80378 R8 2.64705 0.00004 0.00019 -0.00012 0.00006 2.64712 R9 2.83875 0.00000 0.00050 -0.00049 0.00001 2.83877 R10 2.63840 -0.00002 -0.00020 0.00016 -0.00004 2.63836 R11 2.05886 0.00000 -0.00002 0.00001 -0.00001 2.05885 R12 2.05679 0.00001 0.00002 0.00004 0.00006 2.05685 R13 2.08982 0.00000 0.00005 -0.00006 -0.00001 2.08981 R14 3.48036 -0.00001 -0.00080 0.00029 -0.00050 3.47986 R15 2.10315 0.00001 0.00003 -0.00004 -0.00001 2.10314 R16 2.09222 -0.00007 -0.00005 -0.00018 -0.00022 2.09200 R17 2.70861 -0.00008 -0.00038 -0.00023 -0.00062 2.70799 R18 2.09494 0.00003 0.00050 -0.00012 0.00038 2.09532 R19 2.76927 -0.00021 -0.00033 -0.00023 -0.00057 2.76871 R20 3.16776 0.00091 0.00282 0.00045 0.00327 3.17102 A1 2.09812 0.00000 0.00005 -0.00007 -0.00002 2.09810 A2 2.09199 0.00002 0.00014 0.00004 0.00018 2.09217 A3 2.09308 -0.00002 -0.00019 0.00003 -0.00016 2.09291 A4 2.09998 -0.00001 -0.00021 -0.00009 -0.00029 2.09969 A5 2.08952 0.00001 0.00019 0.00004 0.00022 2.08974 A6 2.09366 0.00000 0.00002 0.00005 0.00007 2.09372 A7 2.08182 0.00000 0.00034 0.00003 0.00036 2.08218 A8 2.09578 -0.00007 0.00045 0.00017 0.00060 2.09638 A9 2.10515 0.00007 -0.00080 -0.00019 -0.00096 2.10419 A10 2.09524 -0.00001 -0.00021 0.00005 -0.00016 2.09508 A11 2.08095 0.00004 -0.00028 0.00023 -0.00003 2.08092 A12 2.10634 -0.00003 0.00048 -0.00028 0.00018 2.10652 A13 2.09856 0.00001 -0.00009 0.00003 -0.00005 2.09851 A14 2.09354 -0.00003 -0.00007 -0.00010 -0.00016 2.09338 A15 2.09108 0.00002 0.00015 0.00007 0.00022 2.09130 A16 2.09249 0.00001 0.00011 0.00004 0.00014 2.09263 A17 2.09563 -0.00002 -0.00024 0.00000 -0.00024 2.09539 A18 2.09506 0.00001 0.00013 -0.00004 0.00010 2.09515 A19 1.96136 -0.00003 0.00029 0.00015 0.00043 1.96178 A20 1.98262 0.00007 -0.00149 -0.00008 -0.00154 1.98108 A21 1.91797 -0.00004 -0.00055 0.00040 -0.00016 1.91781 A22 1.87109 0.00000 0.00079 0.00010 0.00086 1.87195 A23 1.82918 -0.00001 -0.00035 -0.00029 -0.00064 1.82854 A24 1.89409 0.00001 0.00148 -0.00031 0.00117 1.89526 A25 1.96523 -0.00004 0.00037 -0.00055 -0.00018 1.96505 A26 1.89950 0.00004 0.00044 0.00093 0.00138 1.90088 A27 1.97861 -0.00001 -0.00049 -0.00028 -0.00077 1.97784 A28 1.91522 0.00000 0.00045 -0.00044 0.00000 1.91522 A29 1.90280 0.00000 -0.00048 0.00009 -0.00039 1.90241 A30 1.79442 0.00002 -0.00031 0.00032 0.00000 1.79443 A31 1.80146 -0.00003 0.00046 0.00007 0.00053 1.80198 A32 1.77673 -0.00011 0.00006 -0.00007 0.00002 1.77676 A33 1.91160 0.00011 -0.00106 0.00087 -0.00019 1.91140 A34 2.08368 -0.00005 -0.00010 0.00112 0.00102 2.08470 D1 0.00428 0.00000 -0.00010 -0.00003 -0.00014 0.00414 D2 3.13714 -0.00001 0.00029 -0.00057 -0.00028 3.13686 D3 -3.13605 0.00001 -0.00094 0.00115 0.00021 -3.13584 D4 -0.00319 0.00000 -0.00055 0.00061 0.00007 -0.00312 D5 0.01068 0.00001 0.00043 0.00029 0.00072 0.01140 D6 -3.13707 0.00001 0.00032 0.00065 0.00097 -3.13609 D7 -3.13217 0.00000 0.00127 -0.00090 0.00037 -3.13180 D8 0.00327 0.00000 0.00116 -0.00054 0.00062 0.00389 D9 -0.01688 -0.00001 -0.00066 0.00000 -0.00065 -0.01753 D10 3.09309 -0.00001 -0.00110 0.00066 -0.00043 3.09266 D11 3.13346 0.00000 -0.00105 0.00054 -0.00051 3.13296 D12 -0.03975 0.00000 -0.00149 0.00120 -0.00029 -0.04004 D13 0.01468 0.00001 0.00108 -0.00022 0.00086 0.01553 D14 -3.08818 0.00001 0.00152 -0.00028 0.00123 -3.08695 D15 -3.09512 0.00001 0.00150 -0.00089 0.00061 -3.09451 D16 0.08521 0.00002 0.00194 -0.00095 0.00099 0.08619 D17 0.34538 -0.00003 -0.00587 -0.00167 -0.00755 0.33783 D18 2.47349 0.00000 -0.00573 -0.00149 -0.00724 2.46625 D19 -1.68416 0.00003 -0.00526 -0.00165 -0.00691 -1.69108 D20 -2.82826 -0.00003 -0.00630 -0.00100 -0.00731 -2.83556 D21 -0.70015 -0.00001 -0.00616 -0.00082 -0.00699 -0.70715 D22 1.42538 0.00002 -0.00569 -0.00098 -0.00667 1.41871 D23 0.00011 0.00000 -0.00076 0.00048 -0.00028 -0.00017 D24 -3.13918 0.00000 -0.00022 -0.00036 -0.00057 -3.13975 D25 3.10240 0.00000 -0.00122 0.00055 -0.00067 3.10173 D26 -0.03689 -0.00001 -0.00068 -0.00028 -0.00096 -0.03785 D27 -1.29045 0.00000 -0.00039 0.00012 -0.00027 -1.29072 D28 0.83706 0.00001 0.00073 -0.00015 0.00059 0.83765 D29 2.82221 0.00005 0.00035 0.00067 0.00102 2.82323 D30 1.89013 0.00000 0.00007 0.00005 0.00012 1.89025 D31 -2.26554 0.00001 0.00119 -0.00022 0.00097 -2.26457 D32 -0.28039 0.00005 0.00081 0.00060 0.00140 -0.27899 D33 -0.01286 -0.00001 0.00000 -0.00051 -0.00051 -0.01336 D34 3.13489 -0.00001 0.00011 -0.00087 -0.00076 3.13413 D35 3.12644 -0.00001 -0.00054 0.00032 -0.00022 3.12623 D36 -0.00900 -0.00001 -0.00043 -0.00004 -0.00047 -0.00947 D37 2.38472 0.00004 0.00658 0.00429 0.01087 2.39559 D38 0.40262 -0.00003 0.00755 0.00335 0.01090 0.41352 D39 -1.72097 0.00004 0.00652 0.00450 0.01102 -1.70995 D40 2.58012 -0.00002 0.00749 0.00356 0.01104 2.59116 D41 0.24596 0.00004 0.00721 0.00406 0.01126 0.25722 D42 -1.73614 -0.00003 0.00818 0.00312 0.01129 -1.72485 D43 -1.11053 0.00008 0.00300 0.00361 0.00661 -1.10392 D44 1.04708 0.00006 0.00404 0.00326 0.00730 1.05437 D45 3.06980 0.00007 0.00353 0.00333 0.00685 3.07665 D46 0.47909 -0.00004 -0.00646 -0.00477 -0.01122 0.46787 D47 -1.41944 0.00001 -0.00664 -0.00511 -0.01175 -1.43119 Item Value Threshold Converged? Maximum Force 0.000905 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.026696 0.001800 NO RMS Displacement 0.004495 0.001200 NO Predicted change in Energy=-2.041718D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002937 -1.105514 -0.192970 2 6 0 -1.692003 -1.579536 -0.125457 3 6 0 -0.623830 -0.686237 0.064958 4 6 0 -0.888681 0.693626 0.165461 5 6 0 -2.207074 1.161602 0.094327 6 6 0 -3.263246 0.264598 -0.076409 7 1 0 0.870815 -2.225930 -0.200232 8 1 0 -3.825999 -1.804657 -0.335348 9 1 0 -1.498856 -2.647098 -0.212623 10 6 0 0.761613 -1.200160 0.198321 11 6 0 0.259528 1.653176 0.297812 12 1 0 -2.409964 2.229326 0.170521 13 1 0 -4.287041 0.631003 -0.124293 14 1 0 0.720420 1.628604 1.304047 15 8 0 3.116434 -0.098948 0.325418 16 16 0 2.018661 -0.150361 -0.643540 17 8 0 1.245003 1.337840 -0.693608 18 1 0 -0.011991 2.699397 0.050579 19 1 0 1.032376 -1.283664 1.274580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395637 0.000000 3 C 2.429500 1.405430 0.000000 4 C 2.799189 2.428420 1.408641 0.000000 5 C 2.419866 2.797756 2.433523 1.400794 0.000000 6 C 1.399483 2.423229 2.809019 2.425104 1.396161 7 H 4.032536 2.644136 2.162162 3.428318 4.586452 8 H 1.089266 2.156077 3.415404 3.888453 3.406497 9 H 2.153863 1.088390 2.165109 3.416973 3.886127 10 C 3.786014 2.503795 1.483696 2.512165 3.794975 11 C 4.300572 3.799744 2.511453 1.502210 2.523327 12 H 3.406597 3.887223 3.420808 2.161644 1.089498 13 H 2.160817 3.408915 3.897441 3.411265 2.157682 14 H 4.855908 4.260918 2.949718 2.181688 3.201833 15 O 6.223231 5.051386 3.795039 4.085915 5.475594 16 S 5.131451 4.009986 2.787812 3.133598 4.485815 17 O 4.926014 4.178502 2.857420 2.388643 3.545242 18 H 4.845867 4.600293 3.440504 2.192008 2.680507 19 H 4.297580 3.077318 2.136147 2.971578 4.226861 6 7 8 9 10 6 C 0.000000 7 H 4.827890 0.000000 8 H 2.159989 4.717604 0.000000 9 H 3.407286 2.406840 2.477975 0.000000 10 C 4.291909 1.105882 4.657939 2.715184 0.000000 11 C 3.805014 3.958432 5.389715 4.673844 2.898881 12 H 2.156206 5.545294 4.305122 4.975584 4.671300 13 H 1.088440 5.896720 2.487879 4.304384 5.380161 14 H 4.431226 4.140399 5.928306 5.050455 3.037470 15 O 6.402651 3.137381 7.179375 5.299383 2.602691 16 S 5.328450 2.412894 6.082082 4.335011 1.841461 17 O 4.675157 3.617166 5.976511 4.862082 2.733248 18 H 4.063869 5.010099 5.914566 5.555632 3.978295 19 H 4.761791 1.757566 5.144619 3.236952 1.112933 11 12 13 14 15 11 C 0.000000 12 H 2.733924 0.000000 13 H 4.679134 2.482936 0.000000 14 H 1.107038 3.383053 5.301888 0.000000 15 O 3.351509 5.998827 7.452953 3.111757 0.000000 16 S 2.689505 5.092969 6.375110 2.939939 1.465137 17 O 1.433008 3.860084 5.606000 2.085751 2.570025 18 H 1.108794 2.446555 4.752356 1.803942 4.206342 19 H 3.190048 5.040809 5.824001 2.929076 2.578325 16 17 18 19 16 S 0.000000 17 O 1.678033 0.000000 18 H 3.567417 1.996918 0.000000 19 H 2.436456 3.285005 4.295772 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 -2.998321 -0.930639 -0.162085 2 6 0 -1.725174 -1.489543 -0.041560 3 6 0 -0.605294 -0.665299 0.162704 4 6 0 -0.779054 0.731280 0.223064 5 6 0 -2.059939 1.284563 0.098820 6 6 0 -3.168704 0.456311 -0.085309 7 1 0 0.789079 -2.307758 -0.018945 8 1 0 -3.862090 -1.576437 -0.314890 9 1 0 -1.602181 -2.569486 -0.098040 10 6 0 0.737439 -1.267347 0.352339 11 6 0 0.426903 1.614798 0.370374 12 1 0 -2.192301 2.365046 0.144019 13 1 0 -4.163392 0.889137 -0.174511 14 1 0 0.854063 1.584552 1.391233 15 8 0 3.156426 -0.323456 0.530033 16 16 0 2.087859 -0.325425 -0.472358 17 8 0 1.418641 1.209524 -0.581319 18 1 0 0.234543 2.670350 0.090679 19 1 0 0.968862 -1.341894 1.438389 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4258567 0.6885946 0.5673640 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1088586524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\xylylene-SO2-minimum-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 -0.000061 -0.000195 Ang= 0.02 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) = -0.789671403105E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9977 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 0.000044040 -0.000001499 0.000004910 2 6 -0.000035449 0.000009826 0.000009623 3 6 0.000015019 0.000014112 0.000015292 4 6 0.000010182 -0.000063562 -0.000000581 5 6 -0.000056258 -0.000026287 -0.000003919 6 6 0.000027113 0.000013581 0.000003719 7 1 0.000007882 0.000007252 0.000004516 8 1 0.000000905 0.000008335 0.000003729 9 1 0.000004134 0.000012482 -0.000000098 10 6 -0.000077442 0.000058172 -0.000017241 11 6 0.000069182 -0.000016447 -0.000056183 12 1 0.000002758 0.000003002 -0.000014257 13 1 0.000001872 -0.000006721 -0.000005607 14 1 0.000002006 -0.000010837 -0.000012443 15 8 -0.000059206 -0.000064129 -0.000062515 16 16 0.000273371 -0.000278112 0.000114619 17 8 -0.000255903 0.000359093 0.000008651 18 1 0.000004541 -0.000014664 0.000016434 19 1 0.000021254 -0.000003599 -0.000008649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359093 RMS 0.000084207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362393 RMS 0.000043001 Search for a local minimum. Step number 14 out of a maximum of 111 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 7 8 9 10 11 12 13 14 DE= -3.41D-06 DEPred=-2.04D-06 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 3.7265D+00 1.1554D-01 Trust test= 1.67D+00 RLast= 3.85D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00508 0.01414 0.01627 0.01632 Eigenvalues --- 0.02022 0.02045 0.02105 0.02119 0.02136 Eigenvalues --- 0.02200 0.04057 0.05554 0.06306 0.06563 Eigenvalues --- 0.06928 0.09553 0.11248 0.11330 0.11458 Eigenvalues --- 0.11903 0.15852 0.16000 0.16000 0.16009 Eigenvalues --- 0.18183 0.19810 0.22001 0.22267 0.22891 Eigenvalues --- 0.23597 0.24570 0.27048 0.29670 0.30966 Eigenvalues --- 0.31154 0.31709 0.32758 0.33263 0.34848 Eigenvalues --- 0.34873 0.34965 0.35043 0.38364 0.40868 Eigenvalues --- 0.42689 0.44060 0.45055 0.45971 0.47498 Eigenvalues --- 0.56647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.93884982D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25181 -0.03550 -0.57684 0.41022 -0.04968 Iteration 1 RMS(Cart)= 0.00133798 RMS(Int)= 0.00000744 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000737 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63737 -0.00005 -0.00001 -0.00011 -0.00012 2.63725 R2 2.64464 -0.00002 0.00013 -0.00014 -0.00001 2.64463 R3 2.05842 -0.00001 0.00001 -0.00004 -0.00002 2.05839 R4 2.65588 -0.00002 0.00011 -0.00016 -0.00005 2.65582 R5 2.05676 -0.00001 0.00000 -0.00005 -0.00005 2.05671 R6 2.66195 -0.00005 -0.00012 -0.00005 -0.00017 2.66178 R7 2.80378 -0.00004 0.00009 -0.00020 -0.00012 2.80366 R8 2.64712 0.00002 -0.00001 0.00011 0.00009 2.64721 R9 2.83877 0.00002 -0.00008 0.00024 0.00015 2.83892 R10 2.63836 -0.00004 -0.00005 -0.00006 -0.00011 2.63825 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00003 -0.00003 0.00000 2.05685 R13 2.08981 -0.00001 -0.00001 -0.00001 -0.00002 2.08979 R14 3.47986 -0.00002 -0.00019 0.00010 -0.00008 3.47978 R15 2.10314 0.00000 0.00004 -0.00002 0.00001 2.10315 R16 2.09200 -0.00001 -0.00015 0.00008 -0.00007 2.09193 R17 2.70799 -0.00008 -0.00025 -0.00013 -0.00039 2.70760 R18 2.09532 -0.00002 0.00006 -0.00005 0.00000 2.09532 R19 2.76871 -0.00009 -0.00037 0.00000 -0.00038 2.76833 R20 3.17102 0.00036 0.00167 0.00022 0.00190 3.17292 A1 2.09810 0.00001 -0.00002 0.00006 0.00004 2.09814 A2 2.09217 0.00000 0.00008 -0.00002 0.00006 2.09224 A3 2.09291 -0.00001 -0.00006 -0.00004 -0.00011 2.09281 A4 2.09969 0.00001 -0.00011 0.00002 -0.00009 2.09960 A5 2.08974 0.00000 0.00008 0.00003 0.00011 2.08985 A6 2.09372 -0.00001 0.00003 -0.00004 -0.00002 2.09370 A7 2.08218 0.00000 0.00012 0.00000 0.00011 2.08230 A8 2.09638 -0.00002 0.00007 0.00013 0.00019 2.09657 A9 2.10419 0.00002 -0.00019 -0.00013 -0.00030 2.10389 A10 2.09508 -0.00001 -0.00002 -0.00001 -0.00003 2.09504 A11 2.08092 0.00000 -0.00010 -0.00019 -0.00028 2.08064 A12 2.10652 0.00000 0.00012 0.00020 0.00031 2.10683 A13 2.09851 0.00000 -0.00001 -0.00004 -0.00006 2.09845 A14 2.09338 0.00000 -0.00010 0.00008 -0.00002 2.09336 A15 2.09130 0.00000 0.00011 -0.00003 0.00008 2.09138 A16 2.09263 0.00000 0.00004 -0.00001 0.00003 2.09266 A17 2.09539 0.00000 -0.00009 -0.00002 -0.00010 2.09529 A18 2.09515 0.00001 0.00005 0.00003 0.00008 2.09523 A19 1.96178 -0.00002 0.00004 0.00005 0.00008 1.96186 A20 1.98108 0.00006 -0.00015 0.00003 -0.00009 1.98099 A21 1.91781 0.00001 -0.00015 0.00027 0.00011 1.91792 A22 1.87195 -0.00002 0.00021 -0.00012 0.00008 1.87203 A23 1.82854 0.00000 -0.00020 -0.00005 -0.00025 1.82829 A24 1.89526 -0.00004 0.00027 -0.00021 0.00005 1.89531 A25 1.96505 -0.00002 0.00003 -0.00009 -0.00006 1.96499 A26 1.90088 0.00003 0.00004 0.00005 0.00010 1.90098 A27 1.97784 0.00001 -0.00025 0.00022 -0.00004 1.97780 A28 1.91522 0.00000 0.00018 -0.00012 0.00006 1.91529 A29 1.90241 0.00000 -0.00016 0.00001 -0.00015 1.90225 A30 1.79443 -0.00002 0.00019 -0.00007 0.00011 1.79454 A31 1.80198 -0.00003 -0.00006 -0.00001 -0.00007 1.80191 A32 1.77676 -0.00007 -0.00022 -0.00010 -0.00028 1.77648 A33 1.91140 0.00008 0.00040 0.00019 0.00058 1.91198 A34 2.08470 -0.00004 -0.00046 -0.00004 -0.00048 2.08422 D1 0.00414 0.00000 0.00009 -0.00002 0.00006 0.00421 D2 3.13686 0.00000 -0.00017 0.00053 0.00037 3.13723 D3 -3.13584 0.00000 0.00029 -0.00046 -0.00017 -3.13601 D4 -0.00312 0.00000 0.00004 0.00009 0.00013 -0.00299 D5 0.01140 0.00000 0.00020 -0.00041 -0.00021 0.01119 D6 -3.13609 0.00000 0.00035 -0.00056 -0.00022 -3.13631 D7 -3.13180 0.00000 0.00000 0.00003 0.00003 -3.13178 D8 0.00389 0.00000 0.00014 -0.00012 0.00002 0.00391 D9 -0.01753 0.00000 -0.00023 0.00045 0.00022 -0.01731 D10 3.09266 0.00000 -0.00024 0.00065 0.00041 3.09307 D11 3.13296 0.00000 0.00002 -0.00011 -0.00009 3.13287 D12 -0.04004 0.00000 0.00002 0.00009 0.00010 -0.03994 D13 0.01553 0.00000 0.00009 -0.00044 -0.00036 0.01518 D14 -3.08695 -0.00001 0.00010 -0.00041 -0.00032 -3.08726 D15 -3.09451 0.00000 0.00009 -0.00065 -0.00056 -3.09507 D16 0.08619 0.00000 0.00010 -0.00062 -0.00052 0.08567 D17 0.33783 0.00000 -0.00127 -0.00046 -0.00174 0.33609 D18 2.46625 0.00001 -0.00108 -0.00056 -0.00164 2.46461 D19 -1.69108 0.00001 -0.00095 -0.00061 -0.00155 -1.69263 D20 -2.83556 0.00000 -0.00127 -0.00026 -0.00154 -2.83710 D21 -0.70715 0.00000 -0.00108 -0.00035 -0.00144 -0.70858 D22 1.41871 0.00000 -0.00095 -0.00040 -0.00135 1.41736 D23 -0.00017 0.00000 0.00020 0.00002 0.00022 0.00005 D24 -3.13975 0.00001 -0.00010 0.00067 0.00057 -3.13919 D25 3.10173 0.00000 0.00019 -0.00002 0.00016 3.10190 D26 -0.03785 0.00001 -0.00012 0.00063 0.00051 -0.03734 D27 -1.29072 0.00002 0.00051 0.00099 0.00150 -1.28922 D28 0.83765 0.00002 0.00079 0.00081 0.00161 0.83926 D29 2.82323 0.00002 0.00091 0.00087 0.00179 2.82502 D30 1.89025 0.00001 0.00052 0.00103 0.00155 1.89180 D31 -2.26457 0.00002 0.00080 0.00085 0.00166 -2.26291 D32 -0.27899 0.00002 0.00092 0.00091 0.00184 -0.27715 D33 -0.01336 0.00000 -0.00034 0.00041 0.00006 -0.01330 D34 3.13413 0.00000 -0.00049 0.00056 0.00008 3.13420 D35 3.12623 0.00000 -0.00004 -0.00024 -0.00028 3.12594 D36 -0.00947 0.00000 -0.00019 -0.00009 -0.00027 -0.00974 D37 2.39559 0.00004 0.00157 0.00124 0.00281 2.39840 D38 0.41352 -0.00001 0.00123 0.00108 0.00231 0.41583 D39 -1.70995 0.00004 0.00168 0.00123 0.00291 -1.70704 D40 2.59116 -0.00001 0.00134 0.00107 0.00241 2.59357 D41 0.25722 0.00001 0.00167 0.00102 0.00269 0.25991 D42 -1.72485 -0.00004 0.00134 0.00086 0.00219 -1.72266 D43 -1.10392 0.00002 -0.00003 0.00022 0.00018 -1.10374 D44 1.05437 0.00001 0.00015 0.00007 0.00022 1.05459 D45 3.07665 0.00001 0.00014 -0.00001 0.00012 3.07677 D46 0.46787 -0.00001 -0.00086 -0.00101 -0.00185 0.46601 D47 -1.43119 0.00003 -0.00083 -0.00101 -0.00184 -1.43303 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.007216 0.001800 NO RMS Displacement 0.001338 0.001200 NO Predicted change in Energy=-4.882029D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002856 -1.105588 -0.193218 2 6 0 -1.691996 -1.579547 -0.125119 3 6 0 -0.624010 -0.686107 0.065477 4 6 0 -0.888897 0.693670 0.165829 5 6 0 -2.207311 1.161621 0.093929 6 6 0 -3.263285 0.264539 -0.077151 7 1 0 0.870840 -2.225892 -0.197981 8 1 0 -3.825873 -1.804703 -0.335892 9 1 0 -1.498661 -2.647052 -0.212239 10 6 0 0.761540 -1.199527 0.198983 11 6 0 0.259569 1.652955 0.298784 12 1 0 -2.410208 2.229393 0.169479 13 1 0 -4.287103 0.630785 -0.125715 14 1 0 0.720846 1.627108 1.304771 15 8 0 3.117495 -0.100838 0.321600 16 16 0 2.017854 -0.150644 -0.645019 17 8 0 1.244429 1.338867 -0.693345 18 1 0 -0.012023 2.699535 0.053152 19 1 0 1.032879 -1.281510 1.275221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395574 0.000000 3 C 2.429360 1.405402 0.000000 4 C 2.799118 2.428401 1.408552 0.000000 5 C 2.419831 2.797773 2.433465 1.400844 0.000000 6 C 1.399479 2.423201 2.808886 2.425058 1.396104 7 H 4.032446 2.644087 2.162158 3.428247 4.586444 8 H 1.089254 2.156050 3.415300 3.888369 3.406401 9 H 2.153851 1.088364 2.165051 3.416895 3.886118 10 C 3.785937 2.503856 1.483635 2.511819 3.794750 11 C 4.300586 3.799654 2.511246 1.502291 2.523662 12 H 3.406593 3.887241 3.420740 2.161677 1.089501 13 H 2.160749 3.408834 3.897308 3.411269 2.157676 14 H 4.855672 4.260167 2.948805 2.181689 3.202642 15 O 6.223605 5.051470 3.795656 4.087382 5.477153 16 S 5.130650 4.009369 2.787646 3.133615 4.485544 17 O 4.925943 4.178829 2.857866 2.388627 3.544817 18 H 4.846106 4.600504 3.440531 2.192054 2.680696 19 H 4.298187 3.078103 2.136180 2.970742 4.226484 6 7 8 9 10 6 C 0.000000 7 H 4.827818 0.000000 8 H 2.159911 4.717576 0.000000 9 H 3.407273 2.406681 2.478054 0.000000 10 C 4.291730 1.105872 4.657970 2.715316 0.000000 11 C 3.805197 3.958015 5.389717 4.673605 2.898032 12 H 2.156204 5.545256 4.305048 4.975575 4.671012 13 H 1.088438 5.896626 2.487671 4.304313 5.379987 14 H 4.431658 4.138402 5.928048 5.049354 3.035505 15 O 6.403660 3.135807 7.179541 5.298782 2.602437 16 S 5.327783 2.412911 6.081168 4.334193 1.841418 17 O 4.674758 3.618351 5.976434 4.862464 2.733656 18 H 4.064098 5.010225 5.914809 5.555765 3.977732 19 H 4.761953 1.757395 5.145569 3.238200 1.112940 11 12 13 14 15 11 C 0.000000 12 H 2.734357 0.000000 13 H 4.679450 2.483027 0.000000 14 H 1.107002 3.384543 5.302688 0.000000 15 O 3.353216 6.000719 7.454089 3.113897 0.000000 16 S 2.689852 5.092712 6.374385 2.940121 1.464938 17 O 1.432802 3.859258 5.605482 2.085591 2.571233 18 H 1.108795 2.446602 4.752687 1.803814 4.208092 19 H 3.187872 5.040234 5.824234 2.925457 2.578567 16 17 18 19 16 S 0.000000 17 O 1.679037 0.000000 18 H 3.568104 1.996834 0.000000 19 H 2.436464 3.284263 4.293483 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 -2.997896 -0.931199 -0.162595 2 6 0 -1.724765 -1.489777 -0.041123 3 6 0 -0.605274 -0.665153 0.163552 4 6 0 -0.779347 0.731310 0.223628 5 6 0 -2.060300 1.284304 0.098250 6 6 0 -3.168660 0.455734 -0.086451 7 1 0 0.789596 -2.307428 -0.015890 8 1 0 -3.861450 -1.577150 -0.315880 9 1 0 -1.601366 -2.569654 -0.097452 10 6 0 0.737658 -1.266442 0.353709 11 6 0 0.426628 1.614794 0.371814 12 1 0 -2.192860 2.364797 0.142702 13 1 0 -4.163420 0.888195 -0.176615 14 1 0 0.853834 1.583390 1.392580 15 8 0 3.157522 -0.324794 0.527591 16 16 0 2.087389 -0.325240 -0.472839 17 8 0 1.418182 1.210914 -0.580352 18 1 0 0.234046 2.670698 0.093592 19 1 0 0.969491 -1.339399 1.439787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255257 0.6885996 0.5673459 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1038187303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\xylylene-SO2-minimum-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 -0.000024 -0.000057 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) = -0.789677472566E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9977 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 0.000001584 -0.000018099 -0.000009832 2 6 -0.000020101 -0.000015927 -0.000010401 3 6 0.000039864 -0.000000569 0.000011488 4 6 -0.000011902 0.000017786 0.000009164 5 6 0.000017446 0.000007181 -0.000012878 6 6 -0.000007189 0.000019005 0.000009464 7 1 0.000010217 -0.000000734 -0.000008864 8 1 -0.000003905 -0.000004617 0.000008116 9 1 0.000000765 -0.000004055 0.000007225 10 6 -0.000046812 0.000021411 0.000006160 11 6 -0.000011921 0.000004583 -0.000030745 12 1 0.000002741 -0.000000675 0.000000471 13 1 -0.000000131 0.000001975 -0.000003943 14 1 -0.000002005 -0.000010495 0.000012099 15 8 0.000023765 -0.000004082 0.000017457 16 16 0.000015067 -0.000038272 -0.000011849 17 8 -0.000025190 0.000035691 0.000003175 18 1 -0.000000999 -0.000010528 0.000010421 19 1 0.000018705 0.000000422 -0.000006726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046812 RMS 0.000015768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040587 RMS 0.000009231 Search for a local minimum. Step number 15 out of a maximum of 111 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 7 8 9 10 11 12 13 14 15 DE= -6.07D-07 DEPred=-4.88D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 9.21D-03 DXMaxT set to 2.22D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00103 0.00524 0.01293 0.01614 0.01630 Eigenvalues --- 0.02029 0.02036 0.02105 0.02127 0.02137 Eigenvalues --- 0.02208 0.04020 0.05353 0.06215 0.06504 Eigenvalues --- 0.06900 0.09987 0.11115 0.11297 0.11426 Eigenvalues --- 0.11991 0.15637 0.16000 0.16000 0.16012 Eigenvalues --- 0.17955 0.18516 0.21499 0.22002 0.22701 Eigenvalues --- 0.23514 0.24664 0.25724 0.28975 0.30934 Eigenvalues --- 0.31189 0.31685 0.32280 0.33159 0.34848 Eigenvalues --- 0.34877 0.34972 0.35047 0.38327 0.41035 Eigenvalues --- 0.42661 0.44313 0.45457 0.46036 0.47837 Eigenvalues --- 0.57321 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.99836855D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10263 -0.07400 -0.07334 0.04021 0.00450 Iteration 1 RMS(Cart)= 0.00033790 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 0.00001 -0.00002 0.00002 0.00000 2.63726 R2 2.64463 0.00003 0.00001 0.00006 0.00007 2.64470 R3 2.05839 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65582 0.00003 0.00003 0.00006 0.00008 2.65591 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66178 0.00001 -0.00003 0.00003 0.00000 2.66178 R7 2.80366 -0.00001 -0.00002 -0.00001 -0.00003 2.80364 R8 2.64721 -0.00001 0.00003 -0.00005 -0.00002 2.64719 R9 2.83892 -0.00002 0.00001 -0.00006 -0.00005 2.83887 R10 2.63825 0.00001 -0.00002 0.00002 0.00000 2.63825 R11 2.05886 0.00000 0.00000 -0.00001 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08979 0.00000 0.00000 0.00002 0.00002 2.08982 R14 3.47978 0.00000 0.00000 0.00004 0.00003 3.47981 R15 2.10315 0.00000 0.00001 0.00000 0.00000 2.10316 R16 2.09193 0.00001 -0.00001 0.00005 0.00004 2.09197 R17 2.70760 0.00000 -0.00005 0.00002 -0.00003 2.70757 R18 2.09532 -0.00001 -0.00002 -0.00002 -0.00004 2.09528 R19 2.76833 0.00003 -0.00005 0.00006 0.00001 2.76834 R20 3.17292 0.00004 0.00021 0.00003 0.00024 3.17316 A1 2.09814 0.00000 0.00000 0.00000 0.00000 2.09814 A2 2.09224 0.00000 0.00001 -0.00001 0.00000 2.09224 A3 2.09281 0.00000 -0.00001 0.00001 0.00000 2.09281 A4 2.09960 0.00000 0.00001 -0.00002 -0.00001 2.09959 A5 2.08985 0.00000 0.00001 0.00001 0.00002 2.08986 A6 2.09370 0.00000 -0.00001 0.00001 -0.00001 2.09370 A7 2.08230 -0.00001 0.00000 -0.00002 -0.00002 2.08227 A8 2.09657 0.00001 -0.00007 0.00009 0.00002 2.09659 A9 2.10389 0.00000 0.00007 -0.00007 0.00001 2.10390 A10 2.09504 0.00001 0.00000 0.00005 0.00004 2.09508 A11 2.08064 0.00000 0.00004 -0.00008 -0.00004 2.08061 A12 2.10683 -0.00001 -0.00004 0.00004 0.00000 2.10682 A13 2.09845 0.00000 0.00001 -0.00002 -0.00001 2.09844 A14 2.09336 0.00000 -0.00001 0.00000 -0.00002 2.09334 A15 2.09138 0.00000 0.00001 0.00002 0.00003 2.09141 A16 2.09266 0.00000 0.00000 0.00001 0.00000 2.09266 A17 2.09529 0.00000 -0.00001 0.00001 0.00000 2.09528 A18 2.09523 0.00000 0.00001 -0.00002 0.00000 2.09523 A19 1.96186 0.00000 -0.00005 0.00005 0.00000 1.96187 A20 1.98099 0.00002 0.00016 -0.00002 0.00015 1.98115 A21 1.91792 0.00001 0.00000 0.00015 0.00015 1.91807 A22 1.87203 -0.00001 -0.00005 -0.00009 -0.00015 1.87188 A23 1.82829 0.00000 -0.00002 -0.00001 -0.00002 1.82827 A24 1.89531 -0.00002 -0.00007 -0.00009 -0.00016 1.89515 A25 1.96499 -0.00002 -0.00004 -0.00012 -0.00016 1.96483 A26 1.90098 0.00001 0.00007 -0.00002 0.00005 1.90103 A27 1.97780 0.00000 -0.00002 0.00002 0.00000 1.97780 A28 1.91529 0.00000 -0.00003 0.00006 0.00003 1.91532 A29 1.90225 0.00000 -0.00002 0.00001 -0.00001 1.90224 A30 1.79454 0.00000 0.00004 0.00007 0.00011 1.79465 A31 1.80191 0.00000 -0.00004 -0.00002 -0.00006 1.80185 A32 1.77648 -0.00002 -0.00001 -0.00005 -0.00006 1.77642 A33 1.91198 0.00001 0.00016 -0.00002 0.00014 1.91212 A34 2.08422 0.00000 -0.00005 0.00000 -0.00005 2.08417 D1 0.00421 0.00000 0.00001 0.00013 0.00014 0.00435 D2 3.13723 0.00000 0.00005 -0.00010 -0.00006 3.13718 D3 -3.13601 0.00001 0.00002 0.00023 0.00025 -3.13576 D4 -0.00299 0.00000 0.00005 0.00000 0.00005 -0.00293 D5 0.01119 0.00000 -0.00005 -0.00011 -0.00016 0.01104 D6 -3.13631 0.00000 -0.00004 -0.00010 -0.00014 -3.13645 D7 -3.13178 -0.00001 -0.00006 -0.00021 -0.00027 -3.13204 D8 0.00391 0.00000 -0.00005 -0.00020 -0.00025 0.00366 D9 -0.01731 0.00000 0.00007 0.00005 0.00011 -0.01720 D10 3.09307 0.00000 0.00011 0.00010 0.00021 3.09328 D11 3.13287 0.00001 0.00003 0.00028 0.00031 3.13318 D12 -0.03994 0.00001 0.00008 0.00033 0.00040 -0.03953 D13 0.01518 -0.00001 -0.00011 -0.00024 -0.00035 0.01482 D14 -3.08726 -0.00001 -0.00013 -0.00029 -0.00043 -3.08769 D15 -3.09507 -0.00001 -0.00015 -0.00029 -0.00045 -3.09552 D16 0.08567 -0.00001 -0.00018 -0.00035 -0.00052 0.08515 D17 0.33609 0.00001 0.00044 -0.00010 0.00033 0.33643 D18 2.46461 0.00000 0.00046 -0.00020 0.00026 2.46487 D19 -1.69263 0.00000 0.00048 -0.00022 0.00026 -1.69237 D20 -2.83710 0.00001 0.00048 -0.00005 0.00043 -2.83667 D21 -0.70858 0.00000 0.00050 -0.00014 0.00035 -0.70823 D22 1.41736 0.00000 0.00053 -0.00017 0.00036 1.41772 D23 0.00005 0.00001 0.00008 0.00026 0.00034 0.00039 D24 -3.13919 0.00000 0.00011 0.00004 0.00014 -3.13904 D25 3.10190 0.00001 0.00010 0.00031 0.00041 3.10231 D26 -0.03734 0.00000 0.00013 0.00009 0.00022 -0.03712 D27 -1.28922 0.00000 -0.00006 0.00046 0.00040 -1.28881 D28 0.83926 0.00000 -0.00007 0.00044 0.00038 0.83963 D29 2.82502 0.00001 0.00001 0.00053 0.00055 2.82556 D30 1.89180 0.00000 -0.00008 0.00040 0.00033 1.89212 D31 -2.26291 0.00000 -0.00009 0.00039 0.00030 -2.26261 D32 -0.27715 0.00001 -0.00001 0.00047 0.00047 -0.27668 D33 -0.01330 0.00000 0.00000 -0.00008 -0.00008 -0.01338 D34 3.13420 0.00000 -0.00001 -0.00009 -0.00010 3.13411 D35 3.12594 0.00000 -0.00002 0.00014 0.00011 3.12605 D36 -0.00974 0.00000 -0.00003 0.00013 0.00009 -0.00964 D37 2.39840 0.00000 -0.00036 0.00043 0.00007 2.39847 D38 0.41583 0.00000 -0.00052 0.00048 -0.00005 0.41578 D39 -1.70704 0.00001 -0.00035 0.00042 0.00007 -1.70697 D40 2.59357 0.00000 -0.00051 0.00046 -0.00004 2.59353 D41 0.25991 -0.00001 -0.00043 0.00032 -0.00011 0.25980 D42 -1.72266 -0.00001 -0.00059 0.00037 -0.00022 -1.72289 D43 -1.10374 0.00000 -0.00003 0.00001 -0.00002 -1.10376 D44 1.05459 -0.00001 -0.00005 -0.00011 -0.00016 1.05443 D45 3.07677 0.00000 -0.00006 -0.00005 -0.00011 3.07667 D46 0.46601 -0.00001 0.00031 -0.00043 -0.00012 0.46589 D47 -1.43303 0.00000 0.00030 -0.00038 -0.00007 -1.43310 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001234 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-3.974434D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,17) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4649 -DE/DX = 0.0 ! ! R20 R(16,17) 1.679 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2146 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8763 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9091 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2984 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7394 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9604 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3068 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1248 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5439 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.037 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2121 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7123 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2323 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9404 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8271 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9004 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.051 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0477 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4066 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.5025 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.8888 -DE/DX = 0.0 ! ! A22 A(7,10,16) 107.2593 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7534 -DE/DX = 0.0 ! ! A24 A(16,10,19) 108.5935 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5858 -DE/DX = 0.0 ! ! A26 A(4,11,17) 108.9181 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.3196 -DE/DX = 0.0 ! ! A28 A(14,11,17) 109.7378 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.991 -DE/DX = 0.0 ! ! A30 A(17,11,18) 102.8196 -DE/DX = 0.0 ! ! A31 A(10,16,15) 103.2418 -DE/DX = 0.0 ! ! A32 A(10,16,17) 101.7845 -DE/DX = 0.0 ! ! A33 A(15,16,17) 109.5483 -DE/DX = 0.0 ! ! A34 A(11,17,16) 119.4172 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.241 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7501 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6801 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1711 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6414 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6973 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4375 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2238 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.992 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2197 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5001 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2882 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8695 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.8872 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3346 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.9087 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2567 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 141.2117 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -96.9804 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5539 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -40.5989 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 81.2089 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0031 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8621 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7257 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1395 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.8668 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) 48.0859 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 161.8616 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.3921 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) -129.6552 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -15.8795 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.762 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5766 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1033 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.558 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 137.4183 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 23.8253 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) -97.8061 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) 148.6009 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) 14.8916 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) -98.7014 -DE/DX = 0.0 ! ! D43 D(4,11,17,16) -63.2396 -DE/DX = 0.0 ! ! D44 D(14,11,17,16) 60.4235 -DE/DX = 0.0 ! ! D45 D(18,11,17,16) 176.2862 -DE/DX = 0.0 ! ! D46 D(10,16,17,11) 26.7005 -DE/DX = 0.0 ! ! D47 D(15,16,17,11) -82.1066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002856 -1.105588 -0.193218 2 6 0 -1.691996 -1.579547 -0.125119 3 6 0 -0.624010 -0.686107 0.065477 4 6 0 -0.888897 0.693670 0.165829 5 6 0 -2.207311 1.161621 0.093929 6 6 0 -3.263285 0.264539 -0.077151 7 1 0 0.870840 -2.225892 -0.197981 8 1 0 -3.825873 -1.804703 -0.335892 9 1 0 -1.498661 -2.647052 -0.212239 10 6 0 0.761540 -1.199527 0.198983 11 6 0 0.259569 1.652955 0.298784 12 1 0 -2.410208 2.229393 0.169479 13 1 0 -4.287103 0.630785 -0.125715 14 1 0 0.720846 1.627108 1.304771 15 8 0 3.117495 -0.100838 0.321600 16 16 0 2.017854 -0.150644 -0.645019 17 8 0 1.244429 1.338867 -0.693345 18 1 0 -0.012023 2.699535 0.053152 19 1 0 1.032879 -1.281510 1.275221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395574 0.000000 3 C 2.429360 1.405402 0.000000 4 C 2.799118 2.428401 1.408552 0.000000 5 C 2.419831 2.797773 2.433465 1.400844 0.000000 6 C 1.399479 2.423201 2.808886 2.425058 1.396104 7 H 4.032446 2.644087 2.162158 3.428247 4.586444 8 H 1.089254 2.156050 3.415300 3.888369 3.406401 9 H 2.153851 1.088364 2.165051 3.416895 3.886118 10 C 3.785937 2.503856 1.483635 2.511819 3.794750 11 C 4.300586 3.799654 2.511246 1.502291 2.523662 12 H 3.406593 3.887241 3.420740 2.161677 1.089501 13 H 2.160749 3.408834 3.897308 3.411269 2.157676 14 H 4.855672 4.260167 2.948805 2.181689 3.202642 15 O 6.223605 5.051470 3.795656 4.087382 5.477153 16 S 5.130650 4.009369 2.787646 3.133615 4.485544 17 O 4.925943 4.178829 2.857866 2.388627 3.544817 18 H 4.846106 4.600504 3.440531 2.192054 2.680696 19 H 4.298187 3.078103 2.136180 2.970742 4.226484 6 7 8 9 10 6 C 0.000000 7 H 4.827818 0.000000 8 H 2.159911 4.717576 0.000000 9 H 3.407273 2.406681 2.478054 0.000000 10 C 4.291730 1.105872 4.657970 2.715316 0.000000 11 C 3.805197 3.958015 5.389717 4.673605 2.898032 12 H 2.156204 5.545256 4.305048 4.975575 4.671012 13 H 1.088438 5.896626 2.487671 4.304313 5.379987 14 H 4.431658 4.138402 5.928048 5.049354 3.035505 15 O 6.403660 3.135807 7.179541 5.298782 2.602437 16 S 5.327783 2.412911 6.081168 4.334193 1.841418 17 O 4.674758 3.618351 5.976434 4.862464 2.733656 18 H 4.064098 5.010225 5.914809 5.555765 3.977732 19 H 4.761953 1.757395 5.145569 3.238200 1.112940 11 12 13 14 15 11 C 0.000000 12 H 2.734357 0.000000 13 H 4.679450 2.483027 0.000000 14 H 1.107002 3.384543 5.302688 0.000000 15 O 3.353216 6.000719 7.454089 3.113897 0.000000 16 S 2.689852 5.092712 6.374385 2.940121 1.464938 17 O 1.432802 3.859258 5.605482 2.085591 2.571233 18 H 1.108795 2.446602 4.752687 1.803814 4.208092 19 H 3.187872 5.040234 5.824234 2.925457 2.578567 16 17 18 19 16 S 0.000000 17 O 1.679037 0.000000 18 H 3.568104 1.996834 0.000000 19 H 2.436464 3.284263 4.293483 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 -2.997896 -0.931199 -0.162595 2 6 0 -1.724765 -1.489777 -0.041123 3 6 0 -0.605274 -0.665153 0.163552 4 6 0 -0.779347 0.731310 0.223628 5 6 0 -2.060300 1.284304 0.098250 6 6 0 -3.168660 0.455734 -0.086451 7 1 0 0.789596 -2.307428 -0.015890 8 1 0 -3.861450 -1.577150 -0.315880 9 1 0 -1.601366 -2.569654 -0.097452 10 6 0 0.737658 -1.266442 0.353709 11 6 0 0.426628 1.614794 0.371814 12 1 0 -2.192860 2.364797 0.142702 13 1 0 -4.163420 0.888195 -0.176615 14 1 0 0.853834 1.583390 1.392580 15 8 0 3.157522 -0.324794 0.527591 16 16 0 2.087389 -0.325240 -0.472839 17 8 0 1.418182 1.210914 -0.580352 18 1 0 0.234046 2.670698 0.093592 19 1 0 0.969491 -1.339399 1.439787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255257 0.6885996 0.5673459 ********************************************************************** 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 -- -1.16078 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62095 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52806 -0.51842 -0.49443 Alpha occ. eigenvalues -- -0.47520 -0.46837 -0.45466 -0.44917 -0.40691 Alpha occ. eigenvalues -- -0.39931 -0.36565 -0.35815 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01081 0.03008 0.04476 Alpha virt. eigenvalues -- 0.08389 0.11187 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20469 0.20771 Alpha virt. eigenvalues -- 0.20975 0.21368 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22963 0.23365 0.26552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111171 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207560 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904316 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100431 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125112 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166723 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 0.811364 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854124 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611948 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020727 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851098 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 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861586 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.703621 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779609 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.558805 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845408 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 0.790844 Mulliken charges: 1 1 C -0.111171 2 C -0.207560 3 C 0.095684 4 C -0.100431 5 C -0.125112 6 C -0.166723 7 H 0.188636 8 H 0.145876 9 H 0.153590 10 C -0.611948 11 C -0.020727 12 H 0.148902 13 H 0.150860 14 H 0.138414 15 O -0.703621 16 S 1.220391 17 O -0.558805 18 H 0.154592 19 H 0.209156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034705 2 C -0.053971 3 C 0.095684 4 C -0.100431 5 C 0.023790 6 C -0.015864 10 C -0.214157 11 C 0.272279 15 O -0.703621 16 S 1.220391 17 O -0.558805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9708 Y= -0.9222 Z= -0.8325 Tot= 4.1606 N-N= 3.411038187303D+02 E-N=-6.104249374055D+02 KE=-3.436865782027D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C8H8O2S1|CYP15|20-Jan-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-3.002855597,-1.1055877876,-0.1932177758|C,-1.6919 959448,-1.5795465835,-0.1251189865|C,-0.6240103932,-0.6861068756,0.065 4771971|C,-0.8888972408,0.6936700339,0.165828659|C,-2.2073110179,1.161 6212249,0.0939291616|C,-3.2632846978,0.2645391362,-0.0771508104|H,0.87 08395251,-2.2258921772,-0.197981138|H,-3.8258725829,-1.804702836,-0.33 58923765|H,-1.498661458,-2.6470520451,-0.212239138|C,0.7615396469,-1.1 995269392,0.1989828252|C,0.2595685903,1.6529553526,0.2987842341|H,-2.4 102083062,2.2293931642,0.1694794576|H,-4.287103046,0.6307847862,-0.125 7148307|H,0.7208455685,1.627108035,1.3047710994|O,3.1174954441,-0.1008 379408,0.3215997244|S,2.0178537335,-0.1506438875,-0.6450191174|O,1.244 428987,1.3388671825,-0.6933447122|H,-0.0120228215,2.6995353658,0.05315 24735|H,1.0328786106,-1.2815102089,1.2752210535||Version=EM64W-G09RevD .01|State=1-A|HF=-0.0789677|RMSD=4.925e-009|RMSF=1.577e-005|Dipole=-1. 544332,-0.4598902,-0.2881126|PG=C01 [X(C8H8O2S1)]||@ THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 0 hours 8 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 20 17:56:47 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: "H:\Transition structures\xylylene-SO2-minimum-2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.002855597,-1.1055877876,-0.1932177758 C,0,-1.6919959448,-1.5795465835,-0.1251189865 C,0,-0.6240103932,-0.6861068756,0.0654771971 C,0,-0.8888972408,0.6936700339,0.165828659 C,0,-2.2073110179,1.1616212249,0.0939291616 C,0,-3.2632846978,0.2645391362,-0.0771508104 H,0,0.8708395251,-2.2258921772,-0.197981138 H,0,-3.8258725829,-1.804702836,-0.3358923765 H,0,-1.498661458,-2.6470520451,-0.212239138 C,0,0.7615396469,-1.1995269392,0.1989828252 C,0,0.2595685903,1.6529553526,0.2987842341 H,0,-2.4102083062,2.2293931642,0.1694794576 H,0,-4.287103046,0.6307847862,-0.1257148307 H,0,0.7208455685,1.627108035,1.3047710994 O,0,3.1174954441,-0.1008379408,0.3215997244 S,0,2.0178537335,-0.1506438875,-0.6450191174 O,0,1.244428987,1.3388671825,-0.6933447122 H,0,-0.0120228215,2.6995353658,0.0531524735 H,0,1.0328786106,-1.2815102089,1.2752210535 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1059 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.8414 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1129 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.107 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1088 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4649 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.679 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2146 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8763 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9091 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2984 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7394 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9604 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3068 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1248 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5439 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.037 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2121 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7123 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2323 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9404 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8271 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9004 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.051 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0477 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.4066 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.5025 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.8888 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 107.2593 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7534 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 108.5935 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.5858 calculate D2E/DX2 analytically ! ! A26 A(4,11,17) 108.9181 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 113.3196 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 109.7378 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.991 calculate D2E/DX2 analytically ! ! A30 A(17,11,18) 102.8196 calculate D2E/DX2 analytically ! ! A31 A(10,16,15) 103.2418 calculate D2E/DX2 analytically ! ! A32 A(10,16,17) 101.7845 calculate D2E/DX2 analytically ! ! A33 A(15,16,17) 109.5483 calculate D2E/DX2 analytically ! ! A34 A(11,17,16) 119.4172 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.241 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.7501 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6801 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1711 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6414 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6973 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4375 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2238 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.992 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.2197 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5001 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.2882 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8695 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.8872 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -177.3346 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.9087 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 19.2567 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 141.2117 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -96.9804 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -162.5539 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -40.5989 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 81.2089 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0031 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8621 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.7257 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.1395 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -73.8668 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) 48.0859 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 161.8616 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 108.3921 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,17) -129.6552 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -15.8795 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.762 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.5766 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.1033 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.558 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) 137.4183 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) 23.8253 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) -97.8061 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) 148.6009 calculate D2E/DX2 analytically ! ! D41 D(19,10,16,15) 14.8916 calculate D2E/DX2 analytically ! ! D42 D(19,10,16,17) -98.7014 calculate D2E/DX2 analytically ! ! D43 D(4,11,17,16) -63.2396 calculate D2E/DX2 analytically ! ! D44 D(14,11,17,16) 60.4235 calculate D2E/DX2 analytically ! ! D45 D(18,11,17,16) 176.2862 calculate D2E/DX2 analytically ! ! D46 D(10,16,17,11) 26.7005 calculate D2E/DX2 analytically ! ! D47 D(15,16,17,11) -82.1066 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 -3.002856 -1.105588 -0.193218 2 6 0 -1.691996 -1.579547 -0.125119 3 6 0 -0.624010 -0.686107 0.065477 4 6 0 -0.888897 0.693670 0.165829 5 6 0 -2.207311 1.161621 0.093929 6 6 0 -3.263285 0.264539 -0.077151 7 1 0 0.870840 -2.225892 -0.197981 8 1 0 -3.825873 -1.804703 -0.335892 9 1 0 -1.498661 -2.647052 -0.212239 10 6 0 0.761540 -1.199527 0.198983 11 6 0 0.259569 1.652955 0.298784 12 1 0 -2.410208 2.229393 0.169479 13 1 0 -4.287103 0.630785 -0.125715 14 1 0 0.720846 1.627108 1.304771 15 8 0 3.117495 -0.100838 0.321600 16 16 0 2.017854 -0.150644 -0.645019 17 8 0 1.244429 1.338867 -0.693345 18 1 0 -0.012023 2.699535 0.053152 19 1 0 1.032879 -1.281510 1.275221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395574 0.000000 3 C 2.429360 1.405402 0.000000 4 C 2.799118 2.428401 1.408552 0.000000 5 C 2.419831 2.797773 2.433465 1.400844 0.000000 6 C 1.399479 2.423201 2.808886 2.425058 1.396104 7 H 4.032446 2.644087 2.162158 3.428247 4.586444 8 H 1.089254 2.156050 3.415300 3.888369 3.406401 9 H 2.153851 1.088364 2.165051 3.416895 3.886118 10 C 3.785937 2.503856 1.483635 2.511819 3.794750 11 C 4.300586 3.799654 2.511246 1.502291 2.523662 12 H 3.406593 3.887241 3.420740 2.161677 1.089501 13 H 2.160749 3.408834 3.897308 3.411269 2.157676 14 H 4.855672 4.260167 2.948805 2.181689 3.202642 15 O 6.223605 5.051470 3.795656 4.087382 5.477153 16 S 5.130650 4.009369 2.787646 3.133615 4.485544 17 O 4.925943 4.178829 2.857866 2.388627 3.544817 18 H 4.846106 4.600504 3.440531 2.192054 2.680696 19 H 4.298187 3.078103 2.136180 2.970742 4.226484 6 7 8 9 10 6 C 0.000000 7 H 4.827818 0.000000 8 H 2.159911 4.717576 0.000000 9 H 3.407273 2.406681 2.478054 0.000000 10 C 4.291730 1.105872 4.657970 2.715316 0.000000 11 C 3.805197 3.958015 5.389717 4.673605 2.898032 12 H 2.156204 5.545256 4.305048 4.975575 4.671012 13 H 1.088438 5.896626 2.487671 4.304313 5.379987 14 H 4.431658 4.138402 5.928048 5.049354 3.035505 15 O 6.403660 3.135807 7.179541 5.298782 2.602437 16 S 5.327783 2.412911 6.081168 4.334193 1.841418 17 O 4.674758 3.618351 5.976434 4.862464 2.733656 18 H 4.064098 5.010225 5.914809 5.555765 3.977732 19 H 4.761953 1.757395 5.145569 3.238200 1.112940 11 12 13 14 15 11 C 0.000000 12 H 2.734357 0.000000 13 H 4.679450 2.483027 0.000000 14 H 1.107002 3.384543 5.302688 0.000000 15 O 3.353216 6.000719 7.454089 3.113897 0.000000 16 S 2.689852 5.092712 6.374385 2.940121 1.464938 17 O 1.432802 3.859258 5.605482 2.085591 2.571233 18 H 1.108795 2.446602 4.752687 1.803814 4.208092 19 H 3.187872 5.040234 5.824234 2.925457 2.578567 16 17 18 19 16 S 0.000000 17 O 1.679037 0.000000 18 H 3.568104 1.996834 0.000000 19 H 2.436464 3.284263 4.293483 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 -2.997896 -0.931199 -0.162595 2 6 0 -1.724765 -1.489777 -0.041123 3 6 0 -0.605274 -0.665153 0.163552 4 6 0 -0.779347 0.731310 0.223628 5 6 0 -2.060300 1.284304 0.098250 6 6 0 -3.168660 0.455734 -0.086451 7 1 0 0.789596 -2.307428 -0.015890 8 1 0 -3.861450 -1.577150 -0.315880 9 1 0 -1.601366 -2.569654 -0.097452 10 6 0 0.737658 -1.266442 0.353709 11 6 0 0.426628 1.614794 0.371814 12 1 0 -2.192860 2.364797 0.142702 13 1 0 -4.163420 0.888195 -0.176615 14 1 0 0.853834 1.583390 1.392580 15 8 0 3.157522 -0.324794 0.527591 16 16 0 2.087389 -0.325240 -0.472839 17 8 0 1.418182 1.210914 -0.580352 18 1 0 0.234046 2.670698 0.093592 19 1 0 0.969491 -1.339399 1.439787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255257 0.6885996 0.5673459 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1038187303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\xylylene-SO2-minimum-2.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) = -0.789677472563E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9977 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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.56D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16078 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62095 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52806 -0.51842 -0.49443 Alpha occ. eigenvalues -- -0.47520 -0.46837 -0.45466 -0.44917 -0.40691 Alpha occ. eigenvalues -- -0.39931 -0.36565 -0.35815 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01081 0.03008 0.04476 Alpha virt. eigenvalues -- 0.08389 0.11187 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20469 0.20771 Alpha virt. eigenvalues -- 0.20975 0.21368 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22963 0.23365 0.26552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111171 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207560 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904316 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100431 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125112 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166723 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 0.811364 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854124 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611948 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020727 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851098 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 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861586 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.703621 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779609 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.558805 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845408 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 0.790844 Mulliken charges: 1 1 C -0.111171 2 C -0.207560 3 C 0.095684 4 C -0.100431 5 C -0.125112 6 C -0.166723 7 H 0.188636 8 H 0.145876 9 H 0.153590 10 C -0.611948 11 C -0.020727 12 H 0.148902 13 H 0.150860 14 H 0.138414 15 O -0.703621 16 S 1.220391 17 O -0.558805 18 H 0.154592 19 H 0.209156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034705 2 C -0.053970 3 C 0.095684 4 C -0.100431 5 C 0.023790 6 C -0.015864 10 C -0.214157 11 C 0.272279 15 O -0.703621 16 S 1.220391 17 O -0.558805 APT charges: 1 1 C -0.104388 2 C -0.271596 3 C 0.210306 4 C -0.145984 5 C -0.105681 6 C -0.263728 7 H 0.214078 8 H 0.181977 9 H 0.180914 10 C -0.821042 11 C 0.101542 12 H 0.173433 13 H 0.194148 14 H 0.108412 15 O -0.817167 16 S 1.587713 17 O -0.760356 18 H 0.129596 19 H 0.207800 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077589 2 C -0.090682 3 C 0.210306 4 C -0.145984 5 C 0.067752 6 C -0.069581 10 C -0.399164 11 C 0.339550 15 O -0.817167 16 S 1.587713 17 O -0.760356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9708 Y= -0.9222 Z= -0.8325 Tot= 4.1606 N-N= 3.411038187303D+02 E-N=-6.104249373959D+02 KE=-3.436865782098D+01 Exact polarizability: 142.002 -3.479 102.847 8.203 -0.292 38.578 Approx polarizability: 106.379 -5.821 95.485 10.283 -0.266 30.857 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 --- -2.6980 -1.3309 -0.9832 0.0478 0.3312 0.7768 Low frequencies --- 46.0207 115.6536 147.1014 Diagonal vibrational polarizability: 36.9400473 35.4846419 54.3385983 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 -- 46.0205 115.6536 147.1014 Red. masses -- 5.4291 4.9250 3.6107 Frc consts -- 0.0068 0.0388 0.0460 IR Inten -- 4.5139 3.4769 5.3351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 0.04 0.03 2 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 -0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 0.04 -0.05 0.08 5 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 0.07 0.06 -0.17 7 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 8 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 9 1 -0.05 0.01 -0.12 -0.05 -0.03 0.31 -0.10 -0.03 0.28 10 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 11 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 12 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 13 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 14 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 15 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 16 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 17 8 0.01 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 18 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 19 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 4 5 6 A A A Frequencies -- 236.7153 270.7981 296.5232 Red. masses -- 3.8987 4.8823 5.1651 Frc consts -- 0.1287 0.2109 0.2676 IR Inten -- 13.4760 3.1911 19.9468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.12 0.09 -0.06 0.08 0.01 0.02 -0.05 2 6 -0.07 0.00 -0.13 0.12 -0.03 -0.10 -0.02 -0.04 0.01 3 6 -0.04 -0.05 -0.15 0.05 0.03 -0.05 0.02 -0.09 0.02 4 6 -0.02 -0.04 -0.14 0.08 0.03 -0.06 0.11 -0.08 -0.03 5 6 0.01 0.01 -0.13 0.08 0.00 -0.10 0.11 -0.05 0.05 6 6 -0.05 0.04 0.11 0.09 -0.06 0.09 0.08 0.02 0.03 7 1 0.05 -0.04 0.27 0.07 -0.04 0.41 -0.04 -0.14 -0.10 8 1 -0.13 0.05 0.31 0.08 -0.07 0.20 -0.01 0.07 -0.13 9 1 -0.10 0.00 -0.24 0.17 -0.02 -0.20 -0.07 -0.05 0.03 10 6 -0.02 0.02 0.08 0.01 0.06 0.10 -0.03 -0.17 0.01 11 6 0.02 -0.13 0.09 0.09 0.00 0.07 -0.03 0.12 -0.13 12 1 0.07 0.03 -0.23 0.05 0.00 -0.21 0.15 -0.04 0.10 13 1 -0.05 0.06 0.29 0.06 -0.09 0.22 0.10 0.07 0.06 14 1 -0.05 -0.37 0.12 0.13 -0.21 0.06 -0.17 0.49 -0.06 15 8 0.11 0.21 -0.07 -0.29 -0.10 0.12 -0.07 0.19 -0.08 16 16 0.02 -0.05 0.03 -0.12 0.01 -0.08 -0.15 -0.06 0.01 17 8 0.04 -0.02 0.07 0.03 0.10 -0.04 0.21 0.13 0.16 18 1 0.11 -0.06 0.31 0.12 0.06 0.29 -0.19 0.02 -0.46 19 1 -0.15 0.24 0.12 0.04 0.37 0.13 -0.03 -0.29 0.00 7 8 9 A A A Frequencies -- 341.0983 351.4230 431.1143 Red. masses -- 3.8730 4.5305 3.4645 Frc consts -- 0.2655 0.3297 0.3794 IR Inten -- 7.5738 13.1328 39.4720 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.07 -0.01 -0.07 -0.08 0.01 -0.06 -0.07 2 6 0.16 0.08 -0.07 0.00 0.02 0.15 0.00 -0.03 0.08 3 6 0.06 0.17 0.01 -0.04 0.11 -0.04 -0.04 0.05 -0.07 4 6 -0.03 0.16 0.05 -0.06 0.11 -0.06 0.05 0.07 -0.14 5 6 -0.07 0.05 -0.10 -0.14 0.00 0.15 0.01 -0.01 0.05 6 6 0.00 -0.07 0.01 -0.07 -0.07 -0.07 0.04 -0.07 0.03 7 1 -0.23 0.00 -0.38 -0.11 0.05 0.15 -0.09 0.06 -0.27 8 1 0.15 -0.15 0.19 0.04 -0.11 -0.19 0.02 -0.05 -0.17 9 1 0.29 0.10 -0.20 0.05 0.01 0.42 0.03 -0.04 0.30 10 6 -0.03 -0.08 -0.09 -0.03 0.12 -0.05 -0.10 -0.02 0.00 11 6 0.01 0.11 0.07 0.08 -0.06 0.02 0.13 -0.03 0.01 12 1 -0.16 0.05 -0.27 -0.26 -0.03 0.40 -0.08 -0.03 0.21 13 1 -0.04 -0.17 0.02 -0.08 -0.12 -0.16 0.02 -0.07 0.12 14 1 0.01 0.12 0.07 -0.01 -0.23 0.06 0.18 -0.41 -0.01 15 8 0.02 0.07 -0.05 -0.08 0.11 0.05 0.08 -0.03 -0.06 16 16 -0.05 -0.11 0.03 0.06 -0.11 -0.11 -0.09 0.03 0.13 17 8 -0.08 -0.11 0.07 0.19 0.00 0.09 0.02 0.10 -0.15 18 1 0.13 0.10 -0.02 0.23 -0.01 0.12 0.20 0.08 0.41 19 1 -0.06 -0.42 -0.12 -0.03 0.30 -0.03 -0.23 -0.31 0.00 10 11 12 A A A Frequencies -- 445.6513 468.6546 558.3072 Red. masses -- 3.0357 3.5976 4.0342 Frc consts -- 0.3552 0.4656 0.7409 IR Inten -- 9.8577 0.2493 5.8696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 2 6 -0.04 0.03 -0.01 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 4 6 -0.02 0.02 0.05 0.05 0.03 0.22 0.08 0.04 0.07 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 7 1 -0.11 0.07 -0.21 -0.07 0.07 -0.03 -0.07 0.09 0.07 8 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 9 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 10 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 11 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 12 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 13 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 14 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 15 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 16 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 17 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 18 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 19 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.06 13 14 15 A A A Frequencies -- 578.4909 643.5448 692.1931 Red. masses -- 5.4992 7.7014 4.5226 Frc consts -- 1.0843 1.8792 1.2767 IR Inten -- 5.6275 72.1601 23.7331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.08 -0.05 -0.03 0.03 0.09 0.08 -0.03 2 6 -0.08 0.25 0.06 0.00 0.06 -0.05 0.06 0.02 0.08 3 6 0.14 0.02 -0.13 0.00 0.02 0.10 0.08 -0.01 -0.21 4 6 0.18 0.03 -0.01 0.05 0.04 -0.16 -0.06 -0.06 0.28 5 6 0.05 -0.28 -0.05 0.00 -0.03 0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 -0.03 -0.05 -0.14 0.04 0.05 7 1 0.11 -0.16 0.24 0.03 0.09 -0.17 0.25 0.04 0.05 8 1 -0.11 -0.15 -0.10 -0.04 -0.07 0.17 0.16 -0.01 -0.18 9 1 -0.11 0.22 0.33 0.05 0.07 -0.15 -0.03 0.00 0.30 10 6 0.09 -0.11 0.04 -0.02 -0.01 0.08 0.08 0.10 -0.11 11 6 0.09 0.19 0.11 0.13 -0.11 -0.06 0.06 -0.14 -0.04 12 1 0.01 -0.27 0.00 -0.06 -0.05 0.32 0.07 0.00 -0.50 13 1 -0.09 0.15 0.20 0.01 0.01 -0.08 -0.16 -0.02 0.03 14 1 0.15 0.26 0.07 -0.01 -0.09 0.00 0.21 0.08 -0.10 15 8 -0.01 -0.01 0.01 -0.07 0.02 -0.05 -0.01 0.00 -0.03 16 16 0.02 0.00 -0.02 -0.09 0.25 -0.01 -0.10 0.03 0.07 17 8 -0.09 -0.02 0.01 0.13 -0.44 0.12 0.12 -0.06 -0.03 18 1 0.09 0.17 0.03 0.46 -0.12 -0.31 -0.07 -0.20 -0.21 19 1 0.04 0.10 0.06 0.12 -0.20 0.01 -0.14 0.22 -0.03 16 17 18 A A A Frequencies -- 742.8844 798.4062 830.9840 Red. masses -- 4.7989 1.2223 5.2376 Frc consts -- 1.5604 0.4591 2.1309 IR Inten -- 26.7425 50.0544 8.1573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 2 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 3 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 5 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 8 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 9 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 10 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 11 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 12 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 13 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 14 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 15 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 17 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 18 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 19 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 19 20 21 A A A Frequencies -- 862.7650 881.2685 902.3237 Red. masses -- 1.7944 2.9463 1.4705 Frc consts -- 0.7870 1.3482 0.7054 IR Inten -- 82.7817 5.0298 11.7129 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 0.03 0.02 -0.06 2 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 -0.02 0.00 0.07 4 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 -0.02 5 6 0.02 -0.07 0.03 -0.08 0.16 0.04 0.02 -0.05 0.10 6 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.04 7 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 -0.11 -0.07 0.13 8 1 0.05 0.03 -0.15 -0.18 0.09 0.04 -0.01 -0.03 0.41 9 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 -0.06 -0.03 0.54 10 6 -0.05 0.09 0.17 0.22 -0.02 0.06 -0.04 -0.01 -0.06 11 6 -0.01 -0.02 0.02 0.08 0.15 0.02 -0.03 0.02 -0.04 12 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 0.11 -0.01 -0.53 13 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 0.04 0.05 -0.24 14 1 -0.03 0.07 0.03 0.10 0.00 0.01 -0.09 -0.18 0.00 15 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 16 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 17 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 18 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 0.09 0.07 0.13 19 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 0.08 0.19 -0.05 22 23 24 A A A Frequencies -- 949.1207 971.6065 984.8530 Red. masses -- 1.5610 1.7184 1.7035 Frc consts -- 0.8285 0.9558 0.9735 IR Inten -- 8.7878 6.7453 0.6954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 -0.02 0.00 0.08 -0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 5 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 7 1 -0.08 -0.05 0.08 0.01 -0.01 0.02 0.04 0.01 -0.02 8 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 9 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 10 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 11 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 12 1 -0.08 0.01 0.37 0.01 0.06 -0.40 -0.04 -0.03 0.40 13 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 14 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 15 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 16 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 18 1 -0.20 -0.16 -0.23 -0.24 -0.21 -0.33 0.07 0.06 0.10 19 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 25 26 27 A A A Frequencies -- 1048.1746 1068.0554 1084.6267 Red. masses -- 1.8422 6.4801 2.4181 Frc consts -- 1.1925 4.3553 1.6760 IR Inten -- 78.7960 151.1674 78.8733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.01 -0.03 0.11 0.01 0.02 -0.03 0.00 2 6 0.08 0.04 -0.01 0.11 0.03 0.02 -0.03 0.05 -0.01 3 6 -0.05 -0.08 0.06 -0.08 -0.10 -0.02 0.02 0.00 0.06 4 6 -0.04 0.06 -0.01 -0.07 0.11 0.02 0.02 -0.06 -0.04 5 6 0.06 0.02 0.00 0.12 -0.01 0.01 -0.04 0.01 0.01 6 6 -0.02 -0.07 -0.01 -0.03 -0.11 -0.01 0.03 0.03 0.01 7 1 0.60 0.03 -0.04 0.20 0.03 -0.10 0.52 0.04 -0.06 8 1 0.13 -0.15 0.00 0.19 -0.19 0.00 0.00 0.00 0.01 9 1 -0.09 0.02 0.08 -0.21 0.00 -0.05 0.11 0.05 0.07 10 6 -0.01 -0.02 -0.03 -0.04 -0.01 0.03 -0.03 -0.01 -0.03 11 6 0.06 -0.04 -0.02 0.03 -0.07 -0.01 -0.16 0.10 0.14 12 1 -0.15 -0.01 0.02 -0.24 -0.06 0.00 0.08 0.03 -0.01 13 1 0.03 0.05 0.00 0.11 0.21 0.03 -0.03 -0.11 -0.02 14 1 -0.09 0.09 0.04 -0.30 0.03 0.12 0.21 0.01 -0.04 15 8 -0.08 0.00 -0.07 0.33 0.00 0.29 0.05 0.00 0.05 16 16 0.05 -0.01 0.03 -0.15 0.00 -0.15 -0.03 0.00 -0.03 17 8 -0.04 0.03 0.02 -0.04 0.04 0.01 0.13 -0.08 -0.09 18 1 0.10 -0.04 -0.15 0.36 -0.05 -0.34 -0.33 0.05 0.23 19 1 -0.65 0.06 0.12 -0.09 -0.11 0.03 -0.59 0.06 0.11 28 29 30 A A A Frequencies -- 1104.0219 1131.3750 1150.4857 Red. masses -- 2.5059 1.3009 1.4231 Frc consts -- 1.7995 0.9811 1.1098 IR Inten -- 7.1195 20.5814 8.3811 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 -0.01 0.01 0.03 0.00 0.08 0.06 0.01 2 6 -0.08 -0.03 -0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 3 6 0.02 0.11 0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 0.07 -0.07 0.02 0.01 0.02 -0.02 0.03 0.01 0.01 5 6 -0.09 0.00 -0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 -0.02 0.12 0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 7 1 0.33 -0.01 0.03 0.00 0.01 -0.01 0.03 -0.01 0.03 8 1 -0.15 0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 9 1 0.43 0.02 0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 10 6 0.04 -0.03 -0.02 0.00 0.00 0.01 0.01 0.00 -0.01 11 6 0.12 -0.04 -0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 12 1 0.39 0.06 0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 13 1 -0.12 -0.14 -0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.04 14 1 -0.09 -0.10 -0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 15 8 0.05 0.00 0.05 0.02 0.00 0.02 0.00 0.00 0.00 16 16 -0.02 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.10 0.04 0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 18 1 0.21 0.02 -0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 19 1 -0.50 -0.01 0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 31 32 33 A A A Frequencies -- 1156.8364 1199.9467 1236.7863 Red. masses -- 1.4212 1.1321 1.2294 Frc consts -- 1.1206 0.9604 1.1080 IR Inten -- 9.1070 54.9191 25.8423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 -0.03 0.05 0.00 2 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 0.04 0.01 0.01 3 6 -0.02 0.07 0.01 0.02 0.00 0.02 -0.06 -0.02 -0.02 4 6 0.00 0.09 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 7 1 0.14 -0.05 0.10 -0.35 -0.19 0.56 0.26 -0.07 0.26 8 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 -0.20 0.28 -0.01 9 1 0.40 -0.04 0.05 -0.20 -0.03 0.00 0.37 0.05 0.04 10 6 0.05 -0.03 0.00 0.06 0.06 -0.04 -0.03 0.02 -0.01 11 6 -0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 -0.01 0.01 12 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 0.30 0.02 0.04 13 1 0.23 0.59 0.07 0.03 0.08 0.01 -0.22 -0.50 -0.06 14 1 0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 -0.03 15 8 -0.01 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 0.01 -0.01 0.01 0.00 0.00 17 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 -0.02 19 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 0.26 -0.33 -0.09 34 35 36 A A A Frequencies -- 1245.9139 1265.1536 1268.5692 Red. masses -- 1.2916 1.2156 1.1294 Frc consts -- 1.1813 1.1463 1.0708 IR Inten -- 29.8613 18.2678 26.2077 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 2 6 -0.08 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.02 0.00 3 6 -0.06 0.05 -0.02 -0.01 -0.02 0.00 0.01 -0.01 0.00 4 6 0.08 0.02 0.02 0.03 0.02 0.02 -0.01 -0.02 -0.01 5 6 -0.01 -0.01 0.00 0.04 0.03 0.00 -0.03 -0.01 0.00 6 6 0.01 0.05 0.00 -0.04 0.00 -0.01 0.02 0.00 0.00 7 1 0.45 -0.04 0.21 -0.28 0.01 -0.09 0.14 -0.01 0.10 8 1 0.34 -0.42 0.01 -0.05 0.03 0.00 0.02 -0.01 0.00 9 1 -0.07 -0.01 -0.01 0.17 0.00 0.03 0.01 0.02 0.00 10 6 -0.02 0.00 0.00 0.05 -0.01 0.01 -0.04 0.02 -0.01 11 6 0.01 -0.01 -0.02 0.05 -0.01 -0.04 -0.04 -0.06 -0.03 12 1 -0.28 -0.04 -0.04 -0.13 0.01 0.00 -0.04 -0.02 0.00 13 1 0.00 0.00 0.00 -0.12 -0.20 -0.02 0.07 0.12 0.02 14 1 -0.27 -0.11 0.10 -0.50 0.27 0.21 0.06 0.67 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 18 1 -0.27 -0.05 0.05 -0.40 0.03 0.47 0.45 0.17 0.48 19 1 0.31 -0.26 -0.09 -0.18 0.11 0.06 0.10 -0.13 -0.04 37 38 39 A A A Frequencies -- 1272.8456 1294.1149 1354.0815 Red. masses -- 1.8499 1.5685 4.1449 Frc consts -- 1.7658 1.5477 4.4777 IR Inten -- 24.5567 39.5157 5.3290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 2 6 0.00 0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 3 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.05 -0.16 -0.01 0.09 0.03 0.00 0.20 0.03 0.02 5 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 7 1 -0.07 0.00 0.10 -0.30 -0.01 -0.08 0.16 0.05 0.03 8 1 -0.01 0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 9 1 0.65 0.12 0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 10 6 -0.09 0.06 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.03 11 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 12 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 13 1 0.05 0.08 0.01 -0.17 -0.33 -0.04 -0.23 -0.09 -0.03 14 1 -0.01 -0.14 0.03 0.27 0.01 -0.13 -0.01 -0.09 -0.03 15 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 18 1 0.03 0.03 -0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 19 1 0.05 -0.14 -0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 40 41 42 A A A Frequencies -- 1490.1732 1532.3219 1638.8398 Red. masses -- 4.9338 5.0429 10.4082 Frc consts -- 6.4552 6.9764 16.4703 IR Inten -- 14.7082 38.8806 4.0202 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.06 0.33 0.01 2 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 6 6 -0.19 -0.18 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 7 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 8 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 9 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.02 -0.08 0.00 10 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 11 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 0.16 0.01 0.46 0.10 0.06 -0.09 0.09 0.00 13 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 14 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 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 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 19 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1649.9028 2652.9945 2655.3577 Red. masses -- 10.9571 1.0843 1.0856 Frc consts -- 17.5737 4.4963 4.5101 IR Inten -- 16.7717 67.2069 88.3064 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 -0.02 -0.04 0.51 0.15 -0.02 0.23 0.07 8 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.01 -0.01 -0.01 -0.04 -0.07 0.00 -0.02 -0.03 11 6 0.03 0.00 0.01 0.01 -0.02 0.03 -0.03 0.04 -0.06 12 1 -0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.07 -0.02 -0.13 -0.01 -0.31 0.28 0.01 0.68 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 -0.02 0.01 -0.04 0.22 -0.04 0.09 -0.52 0.10 19 1 -0.04 0.02 0.03 0.16 -0.08 0.72 0.07 -0.03 0.32 46 47 48 A A A Frequencies -- 2719.9521 2734.3294 2747.4311 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5587 4.6266 4.7569 IR Inten -- 60.4503 89.8032 14.1275 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 0.00 0.06 0.02 -0.04 0.75 0.27 0.00 0.05 0.02 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 11 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 14 1 0.23 -0.03 0.54 -0.02 0.00 -0.04 0.01 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 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 19 1 -0.01 0.00 -0.04 -0.12 0.02 -0.57 -0.01 0.00 -0.03 49 50 51 A A A Frequencies -- 2752.1019 2757.7922 2766.7638 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.5703 213.2380 135.9228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 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 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 8 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 9 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 13 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 14 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 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 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 19 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 ------------------- - 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 -- 744.061882620.886093181.02431 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00942 Z -0.00616 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42553 0.68860 0.56735 Zero-point vibrational energy 356047.2 (Joules/Mol) 85.09733 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.21 166.40 211.65 340.58 389.62 (Kelvin) 426.63 490.76 505.62 620.28 641.19 674.29 803.28 832.32 925.92 995.91 1068.84 1148.73 1195.60 1241.32 1267.95 1298.24 1365.57 1397.92 1416.98 1508.09 1536.69 1560.53 1588.44 1627.79 1655.29 1664.43 1726.45 1779.46 1792.59 1820.27 1825.19 1831.34 1861.94 1948.22 2144.02 2204.67 2357.92 2373.84 3817.06 3820.46 3913.40 3934.09 3952.94 3959.66 3967.84 3980.75 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100420 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021452 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.815 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.580 24.343 Vibration 1 0.595 1.979 4.981 Vibration 2 0.608 1.936 3.172 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.827 Vibration 5 0.674 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.645919D-46 -46.189822 -106.355995 Total V=0 0.153773D+17 16.186881 37.271671 Vib (Bot) 0.846263D-60 -60.072495 -138.322030 Vib (Bot) 1 0.449364D+01 0.652598 1.502663 Vib (Bot) 2 0.176873D+01 0.247661 0.570260 Vib (Bot) 3 0.137957D+01 0.139744 0.321774 Vib (Bot) 4 0.829573D+00 -0.081145 -0.186844 Vib (Bot) 5 0.713383D+00 -0.146677 -0.337737 Vib (Bot) 6 0.642605D+00 -0.192056 -0.442225 Vib (Bot) 7 0.543996D+00 -0.264405 -0.608814 Vib (Bot) 8 0.524522D+00 -0.280237 -0.645269 Vib (Bot) 9 0.403807D+00 -0.393826 -0.906817 Vib (Bot) 10 0.386156D+00 -0.413237 -0.951513 Vib (Bot) 11 0.360319D+00 -0.443312 -1.020765 Vib (Bot) 12 0.278840D+00 -0.554644 -1.277116 Vib (Bot) 13 0.263811D+00 -0.578707 -1.332522 Vib (V=0) 0.201469D+03 2.304209 5.305636 Vib (V=0) 1 0.502137D+01 0.700822 1.613703 Vib (V=0) 2 0.233804D+01 0.368852 0.849313 Vib (V=0) 3 0.196739D+01 0.293889 0.676705 Vib (V=0) 4 0.146860D+01 0.166904 0.384311 Vib (V=0) 5 0.137116D+01 0.137087 0.315655 Vib (V=0) 6 0.131421D+01 0.118665 0.273237 Vib (V=0) 7 0.123887D+01 0.093026 0.214201 Vib (V=0) 8 0.122465D+01 0.088013 0.202658 Vib (V=0) 9 0.114270D+01 0.057931 0.133392 Vib (V=0) 10 0.113176D+01 0.053753 0.123771 Vib (V=0) 11 0.111630D+01 0.047782 0.110023 Vib (V=0) 12 0.107250D+01 0.030396 0.069989 Vib (V=0) 13 0.106533D+01 0.027484 0.063283 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891576D+06 5.950159 13.700746 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001581 -0.000018096 -0.000009832 2 6 -0.000020097 -0.000015926 -0.000010401 3 6 0.000039862 -0.000000573 0.000011487 4 6 -0.000011905 0.000017789 0.000009165 5 6 0.000017451 0.000007182 -0.000012878 6 6 -0.000007190 0.000019000 0.000009463 7 1 0.000010217 -0.000000734 -0.000008864 8 1 -0.000003905 -0.000004617 0.000008116 9 1 0.000000765 -0.000004055 0.000007224 10 6 -0.000046812 0.000021411 0.000006160 11 6 -0.000011921 0.000004583 -0.000030746 12 1 0.000002741 -0.000000675 0.000000471 13 1 -0.000000131 0.000001975 -0.000003943 14 1 -0.000002005 -0.000010495 0.000012100 15 8 0.000023765 -0.000004083 0.000017457 16 16 0.000015068 -0.000038272 -0.000011849 17 8 -0.000025191 0.000035692 0.000003175 18 1 -0.000000999 -0.000010528 0.000010421 19 1 0.000018705 0.000000422 -0.000006726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046812 RMS 0.000015768 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040588 RMS 0.000009231 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 --- 0.00110 0.00603 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03747 0.04168 0.04468 Eigenvalues --- 0.06088 0.07069 0.08309 0.08369 0.08939 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14527 0.15188 0.15632 0.16198 Eigenvalues --- 0.16384 0.19374 0.21238 0.24582 0.25088 Eigenvalues --- 0.25231 0.25793 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33876 0.38437 0.40291 Eigenvalues --- 0.48166 0.49196 0.52694 0.53124 0.53611 Eigenvalues --- 0.68715 Angle between quadratic step and forces= 67.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060111 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 0.00001 0.00000 -0.00001 -0.00001 2.63724 R2 2.64463 0.00003 0.00000 0.00006 0.00006 2.64469 R3 2.05839 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65582 0.00003 0.00000 0.00007 0.00007 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66178 0.00001 0.00000 0.00000 0.00000 2.66178 R7 2.80366 -0.00001 0.00000 -0.00008 -0.00008 2.80359 R8 2.64721 -0.00001 0.00000 -0.00002 -0.00002 2.64719 R9 2.83892 -0.00002 0.00000 -0.00004 -0.00004 2.83888 R10 2.63825 0.00001 0.00000 0.00000 0.00000 2.63825 R11 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08979 0.00000 0.00000 0.00005 0.00005 2.08984 R14 3.47978 0.00000 0.00000 0.00007 0.00007 3.47985 R15 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 R16 2.09193 0.00001 0.00000 0.00008 0.00008 2.09201 R17 2.70760 0.00000 0.00000 -0.00005 -0.00005 2.70755 R18 2.09532 -0.00001 0.00000 -0.00007 -0.00007 2.09525 R19 2.76833 0.00003 0.00000 0.00004 0.00004 2.76838 R20 3.17292 0.00004 0.00000 0.00022 0.00022 3.17314 A1 2.09814 0.00000 0.00000 0.00001 0.00001 2.09815 A2 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A3 2.09281 0.00000 0.00000 -0.00001 -0.00001 2.09280 A4 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A5 2.08985 0.00000 0.00000 0.00002 0.00002 2.08987 A6 2.09370 0.00000 0.00000 -0.00002 -0.00002 2.09368 A7 2.08230 -0.00001 0.00000 -0.00004 -0.00004 2.08226 A8 2.09657 0.00001 0.00000 0.00003 0.00003 2.09660 A9 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A10 2.09504 0.00001 0.00000 0.00006 0.00006 2.09510 A11 2.08064 0.00000 0.00000 -0.00007 -0.00007 2.08057 A12 2.10683 -0.00001 0.00000 0.00001 0.00001 2.10684 A13 2.09845 0.00000 0.00000 -0.00002 -0.00002 2.09843 A14 2.09336 0.00000 0.00000 -0.00001 -0.00001 2.09334 A15 2.09138 0.00000 0.00000 0.00003 0.00003 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09529 0.00000 0.00000 0.00000 0.00000 2.09528 A18 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A19 1.96186 0.00000 0.00000 -0.00002 -0.00002 1.96184 A20 1.98099 0.00002 0.00000 0.00018 0.00018 1.98117 A21 1.91792 0.00001 0.00000 0.00024 0.00024 1.91816 A22 1.87203 -0.00001 0.00000 -0.00023 -0.00023 1.87180 A23 1.82829 0.00000 0.00000 0.00000 0.00000 1.82830 A24 1.89531 -0.00002 0.00000 -0.00020 -0.00020 1.89511 A25 1.96499 -0.00002 0.00000 -0.00023 -0.00023 1.96476 A26 1.90098 0.00001 0.00000 0.00007 0.00007 1.90105 A27 1.97780 0.00000 0.00000 0.00007 0.00007 1.97787 A28 1.91529 0.00000 0.00000 0.00001 0.00001 1.91530 A29 1.90225 0.00000 0.00000 -0.00002 -0.00002 1.90223 A30 1.79454 0.00000 0.00000 0.00012 0.00012 1.79466 A31 1.80191 0.00000 0.00000 -0.00003 -0.00003 1.80188 A32 1.77648 -0.00002 0.00000 -0.00002 -0.00002 1.77646 A33 1.91198 0.00001 0.00000 0.00007 0.00007 1.91205 A34 2.08422 0.00000 0.00000 -0.00009 -0.00009 2.08414 D1 0.00421 0.00000 0.00000 0.00015 0.00015 0.00436 D2 3.13723 0.00000 0.00000 0.00001 0.00001 3.13724 D3 -3.13601 0.00001 0.00000 0.00027 0.00027 -3.13574 D4 -0.00299 0.00000 0.00000 0.00012 0.00012 -0.00286 D5 0.01119 0.00000 0.00000 -0.00032 -0.00032 0.01087 D6 -3.13631 0.00000 0.00000 -0.00034 -0.00034 -3.13665 D7 -3.13178 -0.00001 0.00000 -0.00044 -0.00044 -3.13221 D8 0.00391 0.00000 0.00000 -0.00046 -0.00046 0.00345 D9 -0.01731 0.00000 0.00000 0.00031 0.00031 -0.01700 D10 3.09307 0.00000 0.00000 0.00050 0.00050 3.09356 D11 3.13287 0.00001 0.00000 0.00046 0.00046 3.13333 D12 -0.03994 0.00001 0.00000 0.00064 0.00064 -0.03930 D13 0.01518 -0.00001 0.00000 -0.00062 -0.00062 0.01456 D14 -3.08726 -0.00001 0.00000 -0.00079 -0.00079 -3.08805 D15 -3.09507 -0.00001 0.00000 -0.00080 -0.00080 -3.09587 D16 0.08567 -0.00001 0.00000 -0.00097 -0.00097 0.08471 D17 0.33609 0.00001 0.00000 0.00060 0.00060 0.33669 D18 2.46461 0.00000 0.00000 0.00041 0.00041 2.46502 D19 -1.69263 0.00000 0.00000 0.00045 0.00045 -1.69218 D20 -2.83710 0.00001 0.00000 0.00078 0.00078 -2.83632 D21 -0.70858 0.00000 0.00000 0.00060 0.00060 -0.70799 D22 1.41736 0.00000 0.00000 0.00063 0.00063 1.41800 D23 0.00005 0.00001 0.00000 0.00046 0.00046 0.00051 D24 -3.13919 0.00000 0.00000 0.00032 0.00032 -3.13886 D25 3.10190 0.00001 0.00000 0.00062 0.00062 3.10252 D26 -0.03734 0.00000 0.00000 0.00049 0.00049 -0.03685 D27 -1.28922 0.00000 0.00000 0.00080 0.00080 -1.28842 D28 0.83926 0.00000 0.00000 0.00072 0.00072 0.83997 D29 2.82502 0.00001 0.00000 0.00095 0.00095 2.82597 D30 1.89180 0.00000 0.00000 0.00063 0.00063 1.89243 D31 -2.26291 0.00000 0.00000 0.00054 0.00054 -2.26237 D32 -0.27715 0.00001 0.00000 0.00078 0.00078 -0.27637 D33 -0.01330 0.00000 0.00000 0.00002 0.00002 -0.01328 D34 3.13420 0.00000 0.00000 0.00003 0.00003 3.13424 D35 3.12594 0.00000 0.00000 0.00015 0.00015 3.12609 D36 -0.00974 0.00000 0.00000 0.00017 0.00017 -0.00957 D37 2.39840 0.00000 0.00000 0.00010 0.00010 2.39850 D38 0.41583 0.00000 0.00000 0.00005 0.00005 0.41588 D39 -1.70704 0.00001 0.00000 0.00003 0.00003 -1.70701 D40 2.59357 0.00000 0.00000 -0.00003 -0.00003 2.59355 D41 0.25991 -0.00001 0.00000 -0.00018 -0.00018 0.25973 D42 -1.72266 -0.00001 0.00000 -0.00023 -0.00023 -1.72290 D43 -1.10374 0.00000 0.00000 0.00005 0.00005 -1.10369 D44 1.05459 -0.00001 0.00000 -0.00018 -0.00018 1.05441 D45 3.07677 0.00000 0.00000 -0.00014 -0.00014 3.07664 D46 0.46601 -0.00001 0.00000 -0.00035 -0.00035 0.46567 D47 -1.43303 0.00000 0.00000 -0.00033 -0.00033 -1.43336 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 20 17:57:38 2018.