Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6372. 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 21-Nov-2017 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\lqe_product_min_pm 6.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 -0.71429 0.03759 0. C -0.71429 -1.3817 0.00003 C 0.48856 -2.0811 -0.06973 C 1.69539 -1.36995 -0.13734 C 1.6954 0.02581 -0.13736 C 0.48858 0.73698 -0.06978 C -2.05792 0.67686 0.08931 C -2.05793 -2.02095 0.08936 H 0.49395 -3.16951 -0.06973 H 2.63752 -1.91455 -0.18919 H 2.63753 0.5704 -0.18924 H 0.49398 1.82539 -0.06983 H -2.11474 1.39284 0.93541 H -2.11476 -2.73689 0.93549 S -3.20489 -0.67203 0.2685 O -3.73786 -0.672 1.61304 O -4.12518 -0.67205 -0.84766 H -2.27454 1.29758 -0.80502 H -2.27456 -2.6417 -0.80495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 estimate D2E/DX2 ! ! R2 R(1,6) 1.3932 estimate D2E/DX2 ! ! R3 R(1,7) 1.4906 estimate D2E/DX2 ! ! R4 R(2,3) 1.3932 estimate D2E/DX2 ! ! R5 R(2,8) 1.4906 estimate D2E/DX2 ! ! R6 R(3,4) 1.4024 estimate D2E/DX2 ! ! R7 R(3,9) 1.0884 estimate D2E/DX2 ! ! R8 R(4,5) 1.3958 estimate D2E/DX2 ! ! R9 R(4,10) 1.0894 estimate D2E/DX2 ! ! R10 R(5,6) 1.4024 estimate D2E/DX2 ! ! R11 R(5,11) 1.0894 estimate D2E/DX2 ! ! R12 R(6,12) 1.0884 estimate D2E/DX2 ! ! R13 R(7,13) 1.1098 estimate D2E/DX2 ! ! R14 R(7,15) 1.7797 estimate D2E/DX2 ! ! R15 R(7,18) 1.11 estimate D2E/DX2 ! ! R16 R(8,14) 1.1098 estimate D2E/DX2 ! ! R17 R(8,15) 1.7797 estimate D2E/DX2 ! ! R18 R(8,19) 1.11 estimate D2E/DX2 ! ! R19 R(15,16) 1.4463 estimate D2E/DX2 ! ! R20 R(15,17) 1.4466 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1338 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.3946 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.4696 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1338 estimate D2E/DX2 ! ! A5 A(1,2,8) 115.3946 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.4696 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3952 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.4171 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.1876 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4709 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.5364 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.9926 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4709 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.9926 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.5365 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.3952 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.4171 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.1875 estimate D2E/DX2 ! ! A19 A(1,7,13) 111.6225 estimate D2E/DX2 ! ! A20 A(1,7,15) 105.1837 estimate D2E/DX2 ! ! A21 A(1,7,18) 111.5595 estimate D2E/DX2 ! ! A22 A(13,7,15) 112.2849 estimate D2E/DX2 ! ! A23 A(13,7,18) 104.0928 estimate D2E/DX2 ! ! A24 A(15,7,18) 112.2847 estimate D2E/DX2 ! ! A25 A(2,8,14) 111.6225 estimate D2E/DX2 ! ! A26 A(2,8,15) 105.1838 estimate D2E/DX2 ! ! A27 A(2,8,19) 111.5595 estimate D2E/DX2 ! ! A28 A(14,8,15) 112.2848 estimate D2E/DX2 ! ! A29 A(14,8,19) 104.0929 estimate D2E/DX2 ! ! A30 A(15,8,19) 112.2847 estimate D2E/DX2 ! ! A31 A(7,15,8) 98.5689 estimate D2E/DX2 ! ! A32 A(7,15,16) 109.3346 estimate D2E/DX2 ! ! A33 A(7,15,17) 109.4098 estimate D2E/DX2 ! ! A34 A(8,15,16) 109.3346 estimate D2E/DX2 ! ! A35 A(8,15,17) 109.4098 estimate D2E/DX2 ! ! A36 A(16,15,17) 118.8707 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.5164 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.5164 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.1127 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9826 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.3574 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.5124 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 125.4498 estimate D2E/DX2 ! ! D10 D(2,1,7,15) 3.4278 estimate D2E/DX2 ! ! D11 D(2,1,7,18) -118.5583 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -54.0429 estimate D2E/DX2 ! ! D13 D(6,1,7,15) -176.0649 estimate D2E/DX2 ! ! D14 D(6,1,7,18) 61.949 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.1126 estimate D2E/DX2 ! ! D16 D(1,2,3,9) 179.9825 estimate D2E/DX2 ! ! D17 D(8,2,3,4) -179.3574 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.5125 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -125.4498 estimate D2E/DX2 ! ! D20 D(1,2,8,15) -3.4278 estimate D2E/DX2 ! ! D21 D(1,2,8,19) 118.5583 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 54.0428 estimate D2E/DX2 ! ! D23 D(3,2,8,15) 176.0648 estimate D2E/DX2 ! ! D24 D(3,2,8,19) -61.9491 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.113 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.8323 estimate D2E/DX2 ! ! D27 D(9,3,4,5) -179.9832 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.0379 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9451 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.9451 estimate D2E/DX2 ! ! D32 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.1131 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9832 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.8323 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0378 estimate D2E/DX2 ! ! D37 D(1,7,15,8) -4.7498 estimate D2E/DX2 ! ! D38 D(1,7,15,16) 109.3109 estimate D2E/DX2 ! ! D39 D(1,7,15,17) -118.918 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -126.3413 estimate D2E/DX2 ! ! D41 D(13,7,15,16) -12.2806 estimate D2E/DX2 ! ! D42 D(13,7,15,17) 119.4906 estimate D2E/DX2 ! ! D43 D(18,7,15,8) 116.7647 estimate D2E/DX2 ! ! D44 D(18,7,15,16) -129.1746 estimate D2E/DX2 ! ! D45 D(18,7,15,17) 2.5966 estimate D2E/DX2 ! ! D46 D(2,8,15,7) 4.7498 estimate D2E/DX2 ! ! D47 D(2,8,15,16) -109.3109 estimate D2E/DX2 ! ! D48 D(2,8,15,17) 118.9179 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 126.3413 estimate D2E/DX2 ! ! D50 D(14,8,15,16) 12.2806 estimate D2E/DX2 ! ! D51 D(14,8,15,17) -119.4905 estimate D2E/DX2 ! ! D52 D(19,8,15,7) -116.7647 estimate D2E/DX2 ! ! D53 D(19,8,15,16) 129.1746 estimate D2E/DX2 ! ! D54 D(19,8,15,17) -2.5965 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714286 0.037594 0.000000 2 6 0 -0.714294 -1.381697 0.000027 3 6 0 0.488564 -2.081103 -0.069729 4 6 0 1.695394 -1.369949 -0.137336 5 6 0 1.695402 0.025813 -0.137363 6 6 0 0.488580 0.736983 -0.069784 7 6 0 -2.057916 0.676861 0.089308 8 6 0 -2.057932 -2.020945 0.089360 9 1 0 0.493946 -3.169512 -0.069734 10 1 0 2.637517 -1.914554 -0.189188 11 1 0 2.637531 0.570405 -0.189236 12 1 0 0.493976 1.825392 -0.069831 13 1 0 -2.114738 1.392842 0.935409 14 1 0 -2.114763 -2.736892 0.935488 15 16 0 -3.204892 -0.672032 0.268500 16 8 0 -3.737863 -0.672003 1.613041 17 8 0 -4.125184 -0.672048 -0.847662 18 1 0 -2.274541 1.297585 -0.805024 19 1 0 -2.274564 -2.641700 -0.804948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794028 2.429018 1.395762 0.000000 6 C 1.393162 2.437331 2.818086 2.429017 1.402408 7 C 1.490631 2.459868 3.757156 4.281137 3.816103 8 C 2.459868 1.490631 2.552170 3.816103 4.281137 9 H 3.427859 2.158933 1.088422 2.164827 3.414407 10 H 3.883459 3.399173 2.158705 1.089440 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089439 12 H 2.158934 3.427859 3.906499 3.414406 2.164826 13 H 2.161701 3.245651 4.455982 4.827101 4.187693 14 H 3.245650 2.161702 2.866676 4.187694 4.827101 15 S 2.603609 2.603609 3.967556 4.966346 4.966346 16 O 3.499635 3.499636 4.762348 5.750759 5.750759 17 O 3.585575 3.585575 4.886439 5.905147 5.905147 18 H 2.161027 3.203284 4.426165 4.829278 4.221803 19 H 3.203283 2.161026 2.913708 4.221803 4.829278 6 7 8 9 10 6 C 0.000000 7 C 2.552169 0.000000 8 C 3.757155 2.697806 0.000000 9 H 3.906499 4.618645 2.802962 0.000000 10 H 3.415089 5.370296 4.704907 2.486782 0.000000 11 H 2.158705 4.704906 5.370296 4.312333 2.484959 12 H 1.088422 2.802963 4.618645 4.994904 4.312332 13 H 2.866676 1.109840 3.517523 5.350759 5.898094 14 H 4.455982 3.517522 1.109839 2.828956 4.952303 15 S 3.967555 1.779656 1.779656 4.475848 5.990583 16 O 4.762348 2.638829 2.638829 5.193986 6.740729 17 O 4.886438 2.640277 2.640277 5.308376 6.907354 18 H 2.913707 1.109979 3.443760 5.306612 5.901305 19 H 4.426164 3.443759 1.109979 2.912692 5.003643 11 12 13 14 15 11 H 0.000000 12 H 2.486781 0.000000 13 H 4.952301 2.828957 0.000000 14 H 5.898094 5.350759 4.129734 0.000000 15 S 5.990582 4.475848 2.428355 2.428354 0.000000 16 O 6.740729 5.193987 2.712435 2.712434 1.446322 17 O 6.907353 5.308377 3.388954 3.388952 1.446636 18 H 5.003642 2.912692 1.750348 4.396807 2.428456 19 H 5.901305 5.306611 4.396807 1.750347 2.428455 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 3.444942 2.702989 0.000000 19 H 3.444941 2.702989 3.939285 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697944 0.709646 -0.040958 2 6 0 0.697944 -0.709645 -0.040958 3 6 0 1.902417 -1.409043 -0.009503 4 6 0 3.110658 -0.697881 0.024455 5 6 0 3.110657 0.697881 0.024455 6 6 0 1.902417 1.409043 -0.009503 7 6 0 -0.648445 1.348903 -0.064750 8 6 0 -0.648446 -1.348903 -0.064750 9 1 0 1.907789 -2.497452 -0.009076 10 1 0 4.053812 -1.242480 0.051866 11 1 0 4.053811 1.242479 0.051866 12 1 0 1.907790 2.497452 -0.009076 13 1 0 -0.776101 2.064867 0.773608 14 1 0 -0.776102 -2.064867 0.773607 15 16 0 -1.806405 0.000000 0.017497 16 8 0 -2.450368 0.000000 1.312549 17 8 0 -2.629748 0.000000 -1.171983 18 1 0 -0.789232 1.969643 -0.974099 19 1 0 -0.789232 -1.969642 -0.974099 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268032 0.6764058 0.6005484 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 340.9838472419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101544923760 A.U. after 20 cycles NFock= 19 Conv=0.23D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 Alpha occ. eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59837 -0.59741 -0.59363 -0.55614 Alpha occ. eigenvalues -- -0.54819 -0.53897 -0.53392 -0.52423 -0.52183 Alpha occ. eigenvalues -- -0.48034 -0.47602 -0.45924 -0.43304 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 Alpha virt. eigenvalues -- -0.00753 -0.00744 0.02406 0.07694 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12238 0.13345 0.13886 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16286 0.16478 0.16966 0.17223 Alpha virt. eigenvalues -- 0.17730 0.18795 0.19789 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32217 0.32726 Alpha virt. eigenvalues -- 0.32956 0.34530 0.36200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957102 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957102 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169532 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169532 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.796858 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.796858 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842482 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848856 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848856 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842482 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.773122 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.773123 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555893 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.922952 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.925011 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772911 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772911 Mulliken charges: 1 1 C 0.042898 2 C 0.042898 3 C -0.169532 4 C -0.137210 5 C -0.137210 6 C -0.169532 7 C -0.796858 8 C -0.796858 9 H 0.157518 10 H 0.151144 11 H 0.151144 12 H 0.157518 13 H 0.226878 14 H 0.226877 15 S 2.444107 16 O -0.922952 17 O -0.925011 18 H 0.227089 19 H 0.227089 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042898 2 C 0.042898 3 C -0.012014 4 C 0.013934 5 C 0.013934 6 C -0.012014 7 C -0.342891 8 C -0.342891 15 S 2.444107 16 O -0.922952 17 O -0.925011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5604 Y= 0.0000 Z= -0.3732 Tot= 5.5729 N-N= 3.409838472419D+02 E-N=-6.098105002353D+02 KE=-3.445684109679D+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 0.000020649 0.000012229 0.000078839 2 6 0.000020486 -0.000012444 0.000079108 3 6 0.000005512 0.000018750 -0.000021741 4 6 -0.000016690 -0.000008414 -0.000128312 5 6 -0.000016753 0.000008103 -0.000128377 6 6 0.000005762 -0.000018419 -0.000021591 7 6 0.000006991 0.000010379 0.000167455 8 6 0.000007383 -0.000009943 0.000167287 9 1 0.000000427 0.000001649 -0.000001871 10 1 -0.000012064 0.000003341 -0.000017495 11 1 -0.000011940 -0.000003256 -0.000017509 12 1 0.000000281 -0.000001644 -0.000001888 13 1 0.000003236 -0.000027469 0.000000774 14 1 0.000003300 0.000027165 0.000001082 15 16 -0.000052426 0.000000204 0.000024739 16 8 -0.000231044 0.000000001 -0.000164840 17 8 0.000254856 -0.000000007 -0.000100989 18 1 0.000006045 -0.000006407 0.000042792 19 1 0.000005991 0.000006180 0.000042538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254856 RMS 0.000068901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242729 RMS 0.000079055 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00703 0.01195 0.01426 0.01624 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03178 0.04775 0.05814 0.05989 0.06476 Eigenvalues --- 0.08094 0.08567 0.08606 0.09184 0.09351 Eigenvalues --- 0.10596 0.13482 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23230 0.24039 Eigenvalues --- 0.24646 0.27370 0.27455 0.32130 0.32602 Eigenvalues --- 0.32602 0.32617 0.32617 0.33069 0.34877 Eigenvalues --- 0.34877 0.34996 0.34996 0.38719 0.41783 Eigenvalues --- 0.44102 0.45681 0.46113 0.46654 0.97457 Eigenvalues --- 0.97600 RFO step: Lambda=-4.23038191D-05 EMin= 7.03099641D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01030262 RMS(Int)= 0.00005670 Iteration 2 RMS(Cart)= 0.00007300 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68207 0.00000 0.00000 -0.00002 -0.00001 2.68206 R2 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R3 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R4 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R5 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R6 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R7 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R8 2.63761 0.00000 0.00000 -0.00003 -0.00002 2.63758 R9 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R10 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R11 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R12 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R13 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R14 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36303 R15 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R16 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R17 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36303 R18 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R19 2.73315 -0.00007 0.00000 -0.00007 -0.00007 2.73308 R20 2.73375 -0.00008 0.00000 -0.00009 -0.00009 2.73366 A1 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A2 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01412 A3 2.17240 0.00002 0.00000 -0.00007 -0.00006 2.17234 A4 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A5 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01412 A6 2.17240 0.00002 0.00000 -0.00007 -0.00006 2.17234 A7 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A8 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A9 2.09767 0.00000 0.00000 -0.00002 -0.00002 2.09765 A10 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A11 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08629 A12 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A13 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A14 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A15 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08629 A16 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A17 2.10168 0.00000 0.00000 -0.00001 -0.00001 2.10166 A18 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A19 1.94818 0.00010 0.00000 0.00188 0.00188 1.95006 A20 1.83580 0.00003 0.00000 0.00051 0.00048 1.83628 A21 1.94708 -0.00012 0.00000 -0.00209 -0.00209 1.94500 A22 1.95974 0.00005 0.00000 0.00163 0.00163 1.96138 A23 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A24 1.95974 -0.00007 0.00000 -0.00187 -0.00187 1.95787 A25 1.94818 0.00010 0.00000 0.00188 0.00188 1.95006 A26 1.83580 0.00003 0.00000 0.00051 0.00048 1.83628 A27 1.94708 -0.00012 0.00000 -0.00209 -0.00209 1.94499 A28 1.95974 0.00005 0.00000 0.00163 0.00164 1.96138 A29 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A30 1.95974 -0.00007 0.00000 -0.00187 -0.00187 1.95787 A31 1.72035 -0.00002 0.00000 0.00031 0.00027 1.72062 A32 1.90825 0.00008 0.00000 0.00102 0.00102 1.90927 A33 1.90956 -0.00006 0.00000 -0.00108 -0.00107 1.90849 A34 1.90825 0.00008 0.00000 0.00102 0.00102 1.90927 A35 1.90956 -0.00006 0.00000 -0.00108 -0.00107 1.90849 A36 2.07469 -0.00001 0.00000 -0.00010 -0.00011 2.07458 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13315 0.00010 0.00000 0.00505 0.00505 3.13820 D3 -3.13315 -0.00010 0.00000 -0.00505 -0.00505 -3.13820 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00197 0.00007 0.00000 0.00296 0.00296 0.00099 D6 -3.14129 -0.00003 0.00000 -0.00148 -0.00148 3.14042 D7 3.13038 0.00018 0.00000 0.00849 0.00849 3.13886 D8 -0.00894 0.00008 0.00000 0.00405 0.00405 -0.00489 D9 2.18951 0.00004 0.00000 -0.00645 -0.00645 2.18307 D10 0.05983 -0.00010 0.00000 -0.00982 -0.00982 0.05001 D11 -2.06923 0.00003 0.00000 -0.00668 -0.00668 -2.07591 D12 -0.94323 -0.00007 0.00000 -0.01174 -0.01174 -0.95497 D13 -3.07291 -0.00021 0.00000 -0.01511 -0.01511 -3.08802 D14 1.08121 -0.00007 0.00000 -0.01197 -0.01197 1.06924 D15 0.00197 -0.00007 0.00000 -0.00295 -0.00295 -0.00099 D16 3.14129 0.00003 0.00000 0.00148 0.00148 -3.14042 D17 -3.13038 -0.00018 0.00000 -0.00849 -0.00849 -3.13886 D18 0.00894 -0.00008 0.00000 -0.00405 -0.00405 0.00489 D19 -2.18951 -0.00004 0.00000 0.00644 0.00645 -2.18307 D20 -0.05983 0.00010 0.00000 0.00982 0.00982 -0.05001 D21 2.06923 -0.00003 0.00000 0.00668 0.00668 2.07591 D22 0.94323 0.00007 0.00000 0.01174 0.01174 0.95497 D23 3.07291 0.00021 0.00000 0.01511 0.01511 3.08802 D24 -1.08122 0.00007 0.00000 0.01197 0.01197 -1.06924 D25 -0.00197 0.00007 0.00000 0.00297 0.00297 0.00099 D26 3.13867 0.00006 0.00000 0.00299 0.00299 -3.14153 D27 -3.14130 -0.00003 0.00000 -0.00146 -0.00146 3.14043 D28 -0.00066 -0.00003 0.00000 -0.00144 -0.00143 -0.00210 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14063 0.00000 0.00000 0.00002 0.00002 3.14066 D31 -3.14064 0.00000 0.00000 -0.00002 -0.00002 -3.14066 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00197 -0.00007 0.00000 -0.00297 -0.00297 -0.00099 D34 3.14130 0.00003 0.00000 0.00146 0.00146 -3.14043 D35 -3.13867 -0.00006 0.00000 -0.00299 -0.00299 3.14153 D36 0.00066 0.00003 0.00000 0.00144 0.00144 0.00210 D37 -0.08290 0.00014 0.00000 0.01361 0.01361 -0.06929 D38 1.90783 0.00024 0.00000 0.01520 0.01520 1.92303 D39 -2.07551 0.00024 0.00000 0.01501 0.01502 -2.06049 D40 -2.20507 -0.00003 0.00000 0.01005 0.01006 -2.19502 D41 -0.21434 0.00007 0.00000 0.01164 0.01164 -0.20270 D42 2.08550 0.00007 0.00000 0.01146 0.01146 2.09697 D43 2.03793 -0.00003 0.00000 0.01031 0.01031 2.04824 D44 -2.25452 0.00007 0.00000 0.01190 0.01190 -2.24262 D45 0.04532 0.00007 0.00000 0.01172 0.01172 0.05704 D46 0.08290 -0.00014 0.00000 -0.01361 -0.01361 0.06929 D47 -1.90784 -0.00024 0.00000 -0.01520 -0.01520 -1.92303 D48 2.07551 -0.00024 0.00000 -0.01501 -0.01502 2.06049 D49 2.20507 0.00003 0.00000 -0.01005 -0.01006 2.19502 D50 0.21434 -0.00007 0.00000 -0.01164 -0.01164 0.20270 D51 -2.08550 -0.00007 0.00000 -0.01146 -0.01146 -2.09697 D52 -2.03793 0.00003 0.00000 -0.01031 -0.01031 -2.04824 D53 2.25452 -0.00007 0.00000 -0.01190 -0.01190 2.24262 D54 -0.04532 -0.00007 0.00000 -0.01172 -0.01172 -0.05704 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.044127 0.001800 NO RMS Displacement 0.010302 0.001200 NO Predicted change in Energy=-2.126037D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713531 0.037591 0.008828 2 6 0 -0.713539 -1.381694 0.008855 3 6 0 0.488950 -2.081070 -0.066992 4 6 0 1.695177 -1.369943 -0.144312 5 6 0 1.695185 0.025806 -0.144339 6 6 0 0.488966 0.736951 -0.067046 7 6 0 -2.057087 0.677003 0.098156 8 6 0 -2.057103 -2.021086 0.098208 9 1 0 0.494252 -3.169476 -0.068409 10 1 0 2.636824 -1.914560 -0.203768 11 1 0 2.636839 0.570410 -0.203816 12 1 0 0.494282 1.825357 -0.068506 13 1 0 -2.117868 1.388505 0.947716 14 1 0 -2.117892 -2.732555 0.947795 15 16 0 -3.206353 -0.672032 0.260633 16 8 0 -3.761214 -0.672003 1.596249 17 8 0 -4.108375 -0.672048 -0.870286 18 1 0 -2.268774 1.302614 -0.793871 19 1 0 -2.268797 -2.646729 -0.793795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419285 0.000000 3 C 2.437301 1.393147 0.000000 4 C 2.794008 2.413610 1.402378 0.000000 5 C 2.413610 2.794007 2.428974 1.395749 0.000000 6 C 1.393147 2.437301 2.818021 2.428974 1.402378 7 C 1.490627 2.459945 3.757199 4.281152 3.816072 8 C 2.459944 1.490627 2.552111 3.816072 4.281152 9 H 3.427826 2.158911 1.088420 2.164787 3.414358 10 H 3.883422 3.399130 2.158656 1.089423 2.157600 11 H 3.399131 3.883422 3.415039 2.157600 1.089423 12 H 2.158911 3.427826 3.906431 3.414357 2.164787 13 H 2.163017 3.244626 4.456802 4.831240 4.193914 14 H 3.244626 2.163017 2.872255 4.193913 4.831239 15 S 2.604061 2.604061 3.968374 4.967500 4.967500 16 O 3.508818 3.508818 4.776582 5.769651 5.769651 17 O 3.577904 3.577905 4.875041 5.890273 5.890273 18 H 2.159488 3.204471 4.425236 4.824666 4.214867 19 H 3.204470 2.159488 2.907470 4.214866 4.824665 6 7 8 9 10 6 C 0.000000 7 C 2.552112 0.000000 8 C 3.757199 2.698089 0.000000 9 H 3.906431 4.618709 2.802851 0.000000 10 H 3.415040 5.370303 4.704836 2.486715 0.000000 11 H 2.158656 4.704837 5.370303 4.312280 2.484970 12 H 1.088420 2.802852 4.618710 4.994833 4.312280 13 H 2.872256 1.109812 3.514351 5.350783 5.902817 14 H 4.456802 3.514351 1.109812 2.836701 4.960095 15 S 3.968374 1.779636 1.779636 4.476603 5.991850 16 O 4.776582 2.639725 2.639725 5.207442 6.761575 17 O 4.875041 2.639243 2.639243 5.297578 6.890994 18 H 2.907470 1.109916 3.447839 5.306619 5.896043 19 H 4.425235 3.447838 1.109916 2.904116 4.994929 11 12 13 14 15 11 H 0.000000 12 H 2.486715 0.000000 13 H 4.960095 2.836702 0.000000 14 H 5.902817 5.350783 4.121059 0.000000 15 S 5.991850 4.476604 2.429546 2.429546 0.000000 16 O 6.761575 5.207442 2.714198 2.714198 1.446286 17 O 6.890994 5.297579 3.393100 3.393100 1.446590 18 H 4.994930 2.904117 1.750222 4.397585 2.426986 19 H 5.896042 5.306618 4.397585 1.750222 2.426986 16 17 18 19 16 O 0.000000 17 O 2.490847 0.000000 18 H 3.440809 2.699863 0.000000 19 H 3.440809 2.699864 3.949343 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698252 0.709643 -0.029682 2 6 0 0.698252 -0.709642 -0.029682 3 6 0 1.902889 -1.409011 -0.005312 4 6 0 3.111363 -0.697875 0.017927 5 6 0 3.111363 0.697875 0.017927 6 6 0 1.902889 1.409011 -0.005312 7 6 0 -0.648085 1.349044 -0.052347 8 6 0 -0.648084 -1.349044 -0.052347 9 1 0 1.908299 -2.497416 -0.006304 10 1 0 4.054698 -1.242485 0.036950 11 1 0 4.054698 1.242485 0.036950 12 1 0 1.908299 2.497417 -0.006304 13 1 0 -0.779288 2.060530 0.789233 14 1 0 -0.779288 -2.060530 0.789233 15 16 0 -1.806870 0.000000 0.014000 16 8 0 -2.470845 0.000000 1.298865 17 8 0 -2.611752 0.000000 -1.187994 18 1 0 -0.784886 1.974672 -0.958872 19 1 0 -0.784885 -1.974671 -0.958873 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272457 0.6761590 0.6003143 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 340.9720764984 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\lqe_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001002 0.000000 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101578403661 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9971 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 -0.000014573 -0.000006993 0.000132290 2 6 -0.000014720 0.000007011 0.000132291 3 6 -0.000018927 -0.000007575 -0.000283618 4 6 0.000011495 -0.000008427 0.000040762 5 6 0.000011359 0.000008406 0.000040779 6 6 -0.000018833 0.000007596 -0.000283640 7 6 0.000012346 -0.000030366 0.000073101 8 6 0.000012393 0.000030480 0.000073055 9 1 0.000005019 -0.000003158 0.000095315 10 1 -0.000001186 0.000000221 -0.000010856 11 1 -0.000001170 -0.000000191 -0.000010859 12 1 0.000004973 0.000003122 0.000095323 13 1 0.000059194 -0.000172674 0.000008369 14 1 0.000059178 0.000172611 0.000008417 15 16 0.000012736 -0.000000010 0.000200884 16 8 -0.000126144 -0.000000006 -0.000143299 17 8 0.000126120 -0.000000010 -0.000136277 18 1 -0.000059610 0.000173540 -0.000016013 19 1 -0.000059651 -0.000173577 -0.000016022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283640 RMS 0.000091609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122096 RMS 0.000046045 Search for a local minimum. Step number 2 out of a maximum of 114 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 1 2 DE= -3.35D-05 DEPred=-2.13D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.71D-02 DXNew= 5.0454D-01 2.0126D-01 Trust test= 1.57D+00 RLast= 6.71D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00211 0.01195 0.01442 0.01624 0.02077 Eigenvalues --- 0.02100 0.02104 0.02120 0.02135 0.02483 Eigenvalues --- 0.03177 0.05609 0.05814 0.05989 0.06457 Eigenvalues --- 0.08098 0.08571 0.08610 0.09187 0.09349 Eigenvalues --- 0.10591 0.13487 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23237 0.24046 Eigenvalues --- 0.24651 0.27375 0.27457 0.32135 0.32602 Eigenvalues --- 0.32608 0.32617 0.32989 0.33103 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38722 0.41783 Eigenvalues --- 0.44107 0.45685 0.46113 0.46663 0.97506 Eigenvalues --- 0.97598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.45267142D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39814 -1.39814 Iteration 1 RMS(Cart)= 0.02391892 RMS(Int)= 0.00030417 Iteration 2 RMS(Cart)= 0.00037647 RMS(Int)= 0.00005851 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68206 -0.00001 -0.00002 -0.00007 -0.00006 2.68200 R2 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R3 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R4 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R5 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R6 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R7 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R8 2.63758 0.00001 -0.00003 0.00006 0.00005 2.63763 R9 2.05871 0.00000 -0.00005 0.00001 -0.00003 2.05868 R10 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R11 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R12 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R13 2.09724 -0.00011 -0.00007 -0.00076 -0.00084 2.09640 R14 3.36303 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R15 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R16 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R17 3.36303 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R18 2.09744 0.00012 -0.00017 0.00096 0.00080 2.09823 R19 2.73308 -0.00008 -0.00010 -0.00017 -0.00027 2.73282 R20 2.73366 0.00003 -0.00012 0.00011 -0.00001 2.73365 A1 2.09671 0.00000 -0.00003 0.00000 -0.00001 2.09670 A2 2.01412 0.00000 0.00015 0.00019 0.00019 2.01432 A3 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A4 2.09671 0.00000 -0.00003 0.00000 -0.00001 2.09670 A5 2.01412 0.00000 0.00015 0.00019 0.00019 2.01432 A6 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A7 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A8 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A9 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A10 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A11 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A12 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A13 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A14 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A15 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A16 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A17 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A18 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A19 1.95006 0.00001 0.00264 -0.00099 0.00171 1.95178 A20 1.83628 0.00001 0.00067 0.00042 0.00085 1.83713 A21 1.94500 -0.00002 -0.00292 0.00075 -0.00210 1.94290 A22 1.96138 -0.00001 0.00229 -0.00072 0.00163 1.96300 A23 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A24 1.95787 0.00000 -0.00261 0.00050 -0.00204 1.95583 A25 1.95006 0.00001 0.00263 -0.00099 0.00171 1.95177 A26 1.83628 0.00001 0.00067 0.00042 0.00085 1.83713 A27 1.94499 -0.00002 -0.00292 0.00075 -0.00210 1.94290 A28 1.96138 -0.00001 0.00229 -0.00072 0.00163 1.96300 A29 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A30 1.95787 0.00000 -0.00261 0.00050 -0.00204 1.95583 A31 1.72062 0.00000 0.00038 0.00045 0.00051 1.72113 A32 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A33 1.90849 -0.00003 -0.00149 -0.00060 -0.00201 1.90648 A34 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A35 1.90849 -0.00003 -0.00149 -0.00060 -0.00201 1.90648 A36 2.07458 0.00000 -0.00015 0.00006 -0.00014 2.07444 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13820 0.00002 0.00705 -0.00076 0.00629 -3.13870 D3 -3.13820 -0.00002 -0.00706 0.00076 -0.00629 3.13870 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00099 -0.00002 0.00413 -0.00359 0.00054 0.00153 D6 3.14042 0.00004 -0.00207 0.00505 0.00298 -3.13978 D7 3.13886 0.00001 0.01186 -0.00443 0.00744 -3.13689 D8 -0.00489 0.00006 0.00566 0.00421 0.00987 0.00498 D9 2.18307 -0.00004 -0.00901 -0.01378 -0.02282 2.16025 D10 0.05001 -0.00004 -0.01373 -0.01260 -0.02633 0.02368 D11 -2.07591 -0.00004 -0.00934 -0.01389 -0.02321 -2.09912 D12 -0.95497 -0.00007 -0.01641 -0.01298 -0.02941 -0.98438 D13 -3.08802 -0.00007 -0.02113 -0.01180 -0.03293 -3.12095 D14 1.06924 -0.00007 -0.01674 -0.01309 -0.02981 1.03944 D15 -0.00099 0.00002 -0.00413 0.00359 -0.00054 -0.00153 D16 -3.14042 -0.00004 0.00207 -0.00505 -0.00298 3.13978 D17 -3.13886 -0.00001 -0.01186 0.00443 -0.00744 3.13689 D18 0.00489 -0.00006 -0.00567 -0.00421 -0.00987 -0.00498 D19 -2.18307 0.00004 0.00901 0.01378 0.02282 -2.16025 D20 -0.05001 0.00004 0.01373 0.01260 0.02633 -0.02368 D21 2.07591 0.00004 0.00934 0.01390 0.02321 2.09912 D22 0.95497 0.00007 0.01641 0.01298 0.02941 0.98438 D23 3.08802 0.00007 0.02113 0.01180 0.03293 3.12095 D24 -1.06924 0.00007 0.01674 0.01309 0.02981 -1.03944 D25 0.00099 -0.00002 0.00415 -0.00360 0.00055 0.00154 D26 -3.14153 -0.00002 0.00418 -0.00360 0.00058 -3.14095 D27 3.14043 0.00004 -0.00204 0.00502 0.00298 -3.13978 D28 -0.00210 0.00004 -0.00201 0.00502 0.00301 0.00092 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14066 0.00000 0.00003 0.00000 0.00004 3.14069 D31 -3.14066 0.00000 -0.00003 -0.00001 -0.00004 -3.14069 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00099 0.00002 -0.00415 0.00360 -0.00055 -0.00154 D34 -3.14043 -0.00004 0.00204 -0.00502 -0.00298 3.13978 D35 3.14153 0.00002 -0.00418 0.00360 -0.00058 3.14095 D36 0.00210 -0.00004 0.00201 -0.00502 -0.00301 -0.00092 D37 -0.06929 0.00006 0.01903 0.01746 0.03649 -0.03280 D38 1.92303 0.00009 0.02125 0.01820 0.03942 1.96245 D39 -2.06049 0.00010 0.02099 0.01811 0.03913 -2.02136 D40 -2.19502 0.00005 0.01406 0.01882 0.03289 -2.16212 D41 -0.20270 0.00008 0.01628 0.01955 0.03582 -0.16687 D42 2.09697 0.00009 0.01603 0.01946 0.03554 2.13250 D43 2.04824 0.00005 0.01442 0.01892 0.03332 2.08156 D44 -2.24262 0.00008 0.01664 0.01966 0.03625 -2.20637 D45 0.05704 0.00009 0.01638 0.01957 0.03596 0.09300 D46 0.06929 -0.00006 -0.01903 -0.01746 -0.03649 0.03280 D47 -1.92303 -0.00009 -0.02125 -0.01820 -0.03942 -1.96245 D48 2.06049 -0.00010 -0.02099 -0.01811 -0.03913 2.02136 D49 2.19502 -0.00005 -0.01406 -0.01882 -0.03289 2.16212 D50 0.20270 -0.00008 -0.01628 -0.01955 -0.03582 0.16687 D51 -2.09697 -0.00009 -0.01603 -0.01946 -0.03554 -2.13250 D52 -2.04824 -0.00005 -0.01442 -0.01892 -0.03332 -2.08156 D53 2.24262 -0.00008 -0.01664 -0.01966 -0.03625 2.20637 D54 -0.05704 -0.00009 -0.01638 -0.01957 -0.03596 -0.09300 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.098409 0.001800 NO RMS Displacement 0.023915 0.001200 NO Predicted change in Energy=-3.552694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712414 0.037574 0.021751 2 6 0 -0.712422 -1.381676 0.021779 3 6 0 0.489146 -2.081041 -0.067729 4 6 0 1.694391 -1.369956 -0.159416 5 6 0 1.694400 0.025818 -0.159443 6 6 0 0.489162 0.736922 -0.067783 7 6 0 -2.055306 0.677214 0.117880 8 6 0 -2.055321 -2.021296 0.117932 9 1 0 0.494615 -3.169455 -0.066413 10 1 0 2.635228 -1.914595 -0.230116 11 1 0 2.635243 0.570444 -0.230164 12 1 0 0.494644 1.825336 -0.066509 13 1 0 -2.120766 1.371340 0.980784 14 1 0 -2.120789 -2.715389 0.980863 15 16 0 -3.209004 -0.672032 0.241249 16 8 0 -3.813168 -0.672003 1.555144 17 8 0 -4.068437 -0.672050 -0.922362 18 1 0 -2.259619 1.321384 -0.763112 19 1 0 -2.259642 -2.665498 -0.763036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419251 0.000000 3 C 2.437270 1.393157 0.000000 4 C 2.794042 2.413653 1.402379 0.000000 5 C 2.413653 2.794042 2.428972 1.395774 0.000000 6 C 1.393158 2.437270 2.817963 2.428972 1.402379 7 C 1.490550 2.460000 3.757214 4.281124 3.815955 8 C 2.460000 1.490549 2.551931 3.815955 4.281124 9 H 3.427788 2.158905 1.088429 2.164789 3.414368 10 H 3.883441 3.399150 2.158644 1.089406 2.157628 11 H 3.399150 3.883441 3.415040 2.157628 1.089406 12 H 2.158905 3.427788 3.906381 3.414369 2.164790 13 H 2.163823 3.237626 4.453084 4.834271 4.203098 14 H 3.237627 2.163823 2.883349 4.203098 4.834271 15 S 2.604743 2.604743 3.969520 4.968996 4.968996 16 O 3.531214 3.531214 4.809263 5.810341 5.810341 17 O 3.557781 3.557781 4.846360 5.854857 5.854857 18 H 2.158245 3.211916 4.428968 4.820991 4.204423 19 H 3.211917 2.158245 2.894974 4.204423 4.820991 6 7 8 9 10 6 C 0.000000 7 C 2.551931 0.000000 8 C 3.757214 2.698510 0.000000 9 H 3.906381 4.618758 2.802576 0.000000 10 H 3.415039 5.370260 4.704655 2.486704 0.000000 11 H 2.158644 4.704656 5.370260 4.312302 2.485040 12 H 1.088429 2.802575 4.618758 4.994791 4.312303 13 H 2.883349 1.109369 3.501254 5.343750 5.906194 14 H 4.453084 3.501255 1.109370 2.853647 4.972670 15 S 3.969520 1.779524 1.779524 4.477564 5.993430 16 O 4.809263 2.641248 2.641249 5.236765 6.805366 17 O 4.846361 2.637292 2.637292 5.271729 6.852901 18 H 2.894974 1.110336 3.462873 5.314022 5.891959 19 H 4.428969 3.462873 1.110337 2.885341 4.980725 11 12 13 14 15 11 H 0.000000 12 H 2.486705 0.000000 13 H 4.972670 2.853647 0.000000 14 H 5.906194 5.343750 4.086729 0.000000 15 S 5.993430 4.477563 2.430339 2.430340 0.000000 16 O 6.805366 5.236765 2.714658 2.714659 1.446145 17 O 6.852901 5.271729 3.404531 3.404532 1.446587 18 H 4.980725 2.885340 1.750129 4.399575 2.425650 19 H 5.891959 5.314022 4.399575 1.750130 2.425651 16 17 18 19 16 O 0.000000 17 O 2.490622 0.000000 18 H 3.429492 2.696472 0.000000 19 H 3.429493 2.696472 3.986882 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698685 0.709625 -0.009067 2 6 0 0.698685 -0.709625 -0.009066 3 6 0 1.903557 -1.408981 -0.000502 4 6 0 3.112261 -0.697887 0.006217 5 6 0 3.112261 0.697887 0.006217 6 6 0 1.903557 1.408981 -0.000502 7 6 0 -0.647581 1.349255 -0.022535 8 6 0 -0.647580 -1.349255 -0.022535 9 1 0 1.908909 -2.497395 0.001235 10 1 0 4.055735 -1.242520 0.012311 11 1 0 4.055735 1.242520 0.012311 12 1 0 1.908908 2.497396 0.001235 13 1 0 -0.783055 2.043364 0.832193 14 1 0 -0.783054 -2.043365 0.832193 15 16 0 -1.807482 0.000000 0.006507 16 8 0 -2.516572 0.000000 1.266874 17 8 0 -2.569364 0.000000 -1.223188 18 1 0 -0.779522 1.993441 -0.917220 19 1 0 -0.779522 -1.993441 -0.917221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277510 0.6758373 0.6000043 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 340.9569691006 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\lqe_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002255 0.000000 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101622641320 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9971 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 -0.000018831 -0.000042104 0.000035435 2 6 -0.000018704 0.000042189 0.000035216 3 6 0.000023125 -0.000012212 0.000031114 4 6 -0.000004501 0.000006947 0.000081271 5 6 -0.000004415 -0.000006745 0.000081314 6 6 0.000022930 0.000012026 0.000030995 7 6 -0.000025418 -0.000005994 -0.000298898 8 6 -0.000025671 0.000005681 -0.000298774 9 1 -0.000002947 0.000000299 -0.000040449 10 1 0.000004540 -0.000000625 -0.000018098 11 1 0.000004459 0.000000556 -0.000018086 12 1 -0.000002834 -0.000000293 -0.000040435 13 1 0.000103261 -0.000168443 0.000152810 14 1 0.000103222 0.000168689 0.000152523 15 16 0.000063326 -0.000000181 0.000000426 16 8 0.000067313 0.000000005 0.000029963 17 8 -0.000105799 0.000000010 -0.000084689 18 1 -0.000091551 0.000215623 0.000084061 19 1 -0.000091505 -0.000215428 0.000084303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298898 RMS 0.000092124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165679 RMS 0.000064878 Search for a local minimum. Step number 3 out of a maximum of 114 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 1 2 3 DE= -4.42D-05 DEPred=-3.55D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4657D-01 Trust test= 1.25D+00 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00135 0.01194 0.01490 0.01624 0.02080 Eigenvalues --- 0.02100 0.02104 0.02135 0.02164 0.02481 Eigenvalues --- 0.03175 0.05812 0.05988 0.06304 0.07008 Eigenvalues --- 0.08105 0.08577 0.08617 0.09194 0.09345 Eigenvalues --- 0.10830 0.13495 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23263 0.24058 Eigenvalues --- 0.24653 0.27384 0.27462 0.32143 0.32602 Eigenvalues --- 0.32617 0.32626 0.32992 0.33103 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38724 0.41783 Eigenvalues --- 0.44108 0.45685 0.46113 0.46665 0.97561 Eigenvalues --- 0.97595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.08034106D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47587 -0.79893 0.32306 Iteration 1 RMS(Cart)= 0.01273481 RMS(Int)= 0.00008500 Iteration 2 RMS(Cart)= 0.00010278 RMS(Int)= 0.00002579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68200 -0.00001 -0.00003 0.00000 -0.00003 2.68197 R2 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R3 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R4 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R5 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R6 2.65011 0.00000 0.00002 -0.00007 -0.00005 2.65006 R7 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R8 2.63763 -0.00001 0.00003 -0.00006 -0.00002 2.63761 R9 2.05868 0.00001 0.00000 0.00000 0.00000 2.05867 R10 2.65011 -0.00001 0.00002 -0.00007 -0.00005 2.65006 R11 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05867 R12 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R13 2.09640 0.00001 -0.00038 0.00023 -0.00015 2.09626 R14 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R15 2.09823 0.00008 0.00042 -0.00003 0.00039 2.09862 R16 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R17 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R18 2.09823 0.00007 0.00042 -0.00003 0.00039 2.09862 R19 2.73282 0.00000 -0.00010 0.00001 -0.00009 2.73272 R20 2.73365 0.00013 0.00003 0.00011 0.00013 2.73379 A1 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A2 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A3 2.17216 -0.00001 -0.00007 -0.00008 -0.00009 2.17208 A4 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A5 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A6 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A7 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A8 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A9 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A10 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A11 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A12 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A13 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A14 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A15 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A16 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A17 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A18 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A19 1.95178 -0.00012 0.00021 -0.00181 -0.00157 1.95020 A20 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A21 1.94290 0.00014 -0.00032 0.00183 0.00154 1.94444 A22 1.96300 -0.00005 0.00025 -0.00118 -0.00090 1.96210 A23 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A24 1.95583 0.00007 -0.00037 0.00118 0.00084 1.95667 A25 1.95177 -0.00012 0.00021 -0.00181 -0.00157 1.95020 A26 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A27 1.94290 0.00014 -0.00032 0.00183 0.00154 1.94444 A28 1.96300 -0.00005 0.00025 -0.00118 -0.00090 1.96210 A29 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A30 1.95583 0.00007 -0.00037 0.00118 0.00084 1.95667 A31 1.72113 0.00003 0.00016 0.00025 0.00027 1.72140 A32 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91070 A33 1.90648 0.00006 -0.00061 0.00090 0.00032 1.90680 A34 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91070 A35 1.90648 0.00006 -0.00061 0.00090 0.00032 1.90680 A36 2.07444 0.00002 -0.00003 0.00009 0.00004 2.07447 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13870 -0.00007 0.00136 -0.00201 -0.00065 -3.13935 D3 3.13870 0.00007 -0.00136 0.00201 0.00065 3.13935 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00153 -0.00001 -0.00070 0.00207 0.00137 0.00290 D6 -3.13978 0.00000 0.00190 -0.00237 -0.00047 -3.14025 D7 -3.13689 -0.00009 0.00080 -0.00014 0.00066 -3.13623 D8 0.00498 -0.00008 0.00339 -0.00457 -0.00118 0.00380 D9 2.16025 -0.00013 -0.00877 -0.00794 -0.01673 2.14352 D10 0.02368 0.00002 -0.00936 -0.00542 -0.01477 0.00890 D11 -2.09912 -0.00012 -0.00889 -0.00784 -0.01671 -2.11583 D12 -0.98438 -0.00006 -0.01020 -0.00583 -0.01605 -1.00043 D13 -3.12095 0.00009 -0.01079 -0.00330 -0.01409 -3.13505 D14 1.03944 -0.00005 -0.01032 -0.00572 -0.01603 1.02341 D15 -0.00153 0.00001 0.00070 -0.00207 -0.00137 -0.00290 D16 3.13978 0.00000 -0.00190 0.00237 0.00047 3.14025 D17 3.13689 0.00009 -0.00080 0.00014 -0.00066 3.13623 D18 -0.00498 0.00008 -0.00339 0.00457 0.00118 -0.00380 D19 -2.16025 0.00013 0.00877 0.00794 0.01673 -2.14352 D20 -0.02368 -0.00002 0.00936 0.00542 0.01477 -0.00890 D21 2.09912 0.00012 0.00889 0.00784 0.01671 2.11583 D22 0.98438 0.00006 0.01020 0.00583 0.01605 1.00043 D23 3.12095 -0.00009 0.01079 0.00330 0.01409 3.13505 D24 -1.03944 0.00005 0.01032 0.00572 0.01603 -1.02341 D25 0.00154 -0.00001 -0.00070 0.00207 0.00138 0.00291 D26 -3.14095 0.00000 -0.00069 0.00304 0.00235 -3.13860 D27 -3.13978 0.00000 0.00189 -0.00235 -0.00046 -3.14024 D28 0.00092 0.00001 0.00190 -0.00139 0.00051 0.00143 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14069 0.00002 0.00001 0.00097 0.00098 -3.14151 D31 -3.14069 -0.00002 -0.00001 -0.00097 -0.00098 3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00154 0.00001 0.00070 -0.00207 -0.00137 -0.00291 D34 3.13978 0.00000 -0.00189 0.00235 0.00046 3.14024 D35 3.14095 0.00000 0.00069 -0.00304 -0.00235 3.13860 D36 -0.00092 -0.00001 -0.00190 0.00138 -0.00051 -0.00143 D37 -0.03280 -0.00003 0.01297 0.00750 0.02047 -0.01233 D38 1.96245 -0.00014 0.01385 0.00610 0.01994 1.98239 D39 -2.02136 -0.00013 0.01377 0.00610 0.01989 -2.00148 D40 -2.16212 0.00017 0.01240 0.01045 0.02287 -2.13926 D41 -0.16687 0.00005 0.01329 0.00905 0.02234 -0.14453 D42 2.13250 0.00006 0.01321 0.00905 0.02228 2.15478 D43 2.08156 0.00016 0.01252 0.01036 0.02287 2.10443 D44 -2.20637 0.00004 0.01341 0.00896 0.02234 -2.18403 D45 0.09300 0.00005 0.01333 0.00896 0.02229 0.11529 D46 0.03280 0.00003 -0.01297 -0.00750 -0.02047 0.01233 D47 -1.96245 0.00014 -0.01385 -0.00610 -0.01994 -1.98239 D48 2.02136 0.00013 -0.01377 -0.00610 -0.01989 2.00148 D49 2.16212 -0.00017 -0.01240 -0.01045 -0.02287 2.13926 D50 0.16687 -0.00005 -0.01329 -0.00905 -0.02234 0.14453 D51 -2.13250 -0.00006 -0.01321 -0.00905 -0.02228 -2.15478 D52 -2.08156 -0.00016 -0.01252 -0.01036 -0.02287 -2.10443 D53 2.20637 -0.00004 -0.01341 -0.00896 -0.02234 2.18403 D54 -0.09300 -0.00005 -0.01333 -0.00896 -0.02229 -0.11529 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.050289 0.001800 NO RMS Displacement 0.012734 0.001200 NO Predicted change in Energy=-9.691467D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712142 0.037568 0.025192 2 6 0 -0.712151 -1.381670 0.025220 3 6 0 0.489143 -2.081026 -0.068284 4 6 0 1.693921 -1.369951 -0.165643 5 6 0 1.693929 0.025813 -0.165670 6 6 0 0.489160 0.736906 -0.068338 7 6 0 -2.054576 0.677349 0.126653 8 6 0 -2.054592 -2.021431 0.126705 9 1 0 0.494594 -3.169440 -0.067426 10 1 0 2.634343 -1.914581 -0.241693 11 1 0 2.634358 0.570429 -0.241741 12 1 0 0.494622 1.825320 -0.067522 13 1 0 -2.120332 1.358055 1.000061 14 1 0 -2.120355 -2.702103 1.000140 15 16 0 -3.210093 -0.672032 0.229348 16 8 0 -3.836766 -0.672003 1.532602 17 8 0 -4.049363 -0.672050 -0.948974 18 1 0 -2.256866 1.335464 -0.744704 19 1 0 -2.256890 -2.679578 -0.744627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419237 0.000000 3 C 2.437265 1.393179 0.000000 4 C 2.794041 2.413658 1.402354 0.000000 5 C 2.413658 2.794041 2.428943 1.395764 0.000000 6 C 1.393179 2.437265 2.817932 2.428943 1.402354 7 C 1.490551 2.460072 3.757278 4.281134 3.815920 8 C 2.460071 1.490551 2.551893 3.815920 4.281133 9 H 3.427781 2.158920 1.088428 2.164761 3.414337 10 H 3.883436 3.399156 2.158624 1.089403 2.157611 11 H 3.399156 3.883436 3.415003 2.157612 1.089404 12 H 2.158920 3.427781 3.906350 3.414337 2.164762 13 H 2.162650 3.231003 4.447246 4.832122 4.205043 14 H 3.231003 2.162650 2.887342 4.205042 4.832122 15 S 2.604797 2.604797 3.969659 4.969151 4.969151 16 O 3.541052 3.541052 4.823035 5.827492 5.827492 17 O 3.548183 3.548183 4.833101 5.838320 5.838320 18 H 2.159502 3.218966 4.435145 4.823204 4.202291 19 H 3.218967 2.159502 2.890744 4.202291 4.823204 6 7 8 9 10 6 C 0.000000 7 C 2.551894 0.000000 8 C 3.757278 2.698780 0.000000 9 H 3.906350 4.618843 2.802491 0.000000 10 H 3.415003 5.370265 4.704599 2.486678 0.000000 11 H 2.158624 4.704599 5.370265 4.312261 2.485010 12 H 1.088428 2.802491 4.618843 4.994760 4.312262 13 H 2.887343 1.109291 3.491131 5.336251 5.904154 14 H 4.447246 3.491132 1.109291 2.862876 4.976896 15 S 3.969659 1.779493 1.779493 4.477702 5.993600 16 O 4.823035 2.640766 2.640766 5.249567 6.824029 17 O 4.833101 2.637617 2.637618 5.259432 6.834915 18 H 2.890744 1.110541 3.474049 5.321973 5.894043 19 H 4.435146 3.474049 1.110541 2.875626 4.976175 11 12 13 14 15 11 H 0.000000 12 H 2.486679 0.000000 13 H 4.976897 2.862875 0.000000 14 H 5.904154 5.336251 4.060158 0.000000 15 S 5.993600 4.477702 2.429574 2.429575 0.000000 16 O 6.824029 5.249566 2.711251 2.711252 1.446095 17 O 6.834915 5.259431 3.411924 3.411925 1.446657 18 H 4.976175 2.875625 1.750245 4.400575 2.426409 19 H 5.894043 5.321973 4.400575 1.750245 2.426410 16 17 18 19 16 O 0.000000 17 O 2.490666 0.000000 18 H 3.422299 2.699053 0.000000 19 H 3.422300 2.699053 4.015042 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698725 0.709619 -0.001247 2 6 0 0.698725 -0.709619 -0.001247 3 6 0 1.903654 -1.408966 0.001631 4 6 0 3.112354 -0.697882 0.000971 5 6 0 3.112354 0.697882 0.000970 6 6 0 1.903654 1.408966 0.001631 7 6 0 -0.647528 1.349390 -0.007484 8 6 0 -0.647528 -1.349390 -0.007484 9 1 0 1.909027 -2.497380 0.002902 10 1 0 4.055850 -1.242505 0.000381 11 1 0 4.055850 1.242505 0.000381 12 1 0 1.909026 2.497380 0.002902 13 1 0 -0.782944 2.030079 0.857877 14 1 0 -0.782943 -2.030079 0.857878 15 16 0 -1.807546 0.000000 0.002423 16 8 0 -2.536462 0.000000 1.251371 17 8 0 -2.549870 0.000000 -1.239258 18 1 0 -0.779472 2.007521 -0.892219 19 1 0 -0.779472 -2.007521 -0.892219 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277330 0.6758072 0.5999652 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 340.9542280287 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\lqe_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000988 0.000000 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101637627301 A.U. after 13 cycles NFock= 12 Conv=0.18D-08 -V/T= 0.9971 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 -0.000017615 -0.000039943 0.000089812 2 6 -0.000017467 0.000040080 0.000089698 3 6 -0.000004842 -0.000015585 -0.000115012 4 6 0.000005412 -0.000005453 0.000068264 5 6 0.000005489 0.000005635 0.000068289 6 6 -0.000005023 0.000015381 -0.000115060 7 6 -0.000029439 0.000020401 -0.000406840 8 6 -0.000029689 -0.000020682 -0.000406729 9 1 -0.000002133 -0.000000779 -0.000002132 10 1 0.000010755 -0.000002566 0.000027066 11 1 0.000010680 0.000002509 0.000027076 12 1 -0.000002037 0.000000785 -0.000002130 13 1 0.000050223 -0.000040096 0.000192349 14 1 0.000050200 0.000040263 0.000192170 15 16 0.000036465 -0.000000076 -0.000248387 16 8 0.000037426 -0.000000003 0.000158937 17 8 -0.000058932 -0.000000001 0.000041629 18 1 -0.000019754 0.000051783 0.000170437 19 1 -0.000019716 -0.000051653 0.000170562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406840 RMS 0.000105381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127019 RMS 0.000056294 Search for a local minimum. Step number 4 out of a maximum of 114 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 1 2 3 4 DE= -1.50D-05 DEPred=-9.69D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2200D-01 Trust test= 1.55D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.01194 0.01472 0.01624 0.02100 Eigenvalues --- 0.02103 0.02104 0.02135 0.02140 0.02603 Eigenvalues --- 0.03175 0.05813 0.05873 0.05988 0.06568 Eigenvalues --- 0.08107 0.08578 0.08617 0.09197 0.09344 Eigenvalues --- 0.10650 0.13497 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23247 0.24061 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32602 Eigenvalues --- 0.32616 0.32617 0.33079 0.33605 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46664 0.97518 Eigenvalues --- 0.97793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.39188373D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77587 -0.68700 -0.69058 0.60171 Iteration 1 RMS(Cart)= 0.00747818 RMS(Int)= 0.00003550 Iteration 2 RMS(Cart)= 0.00003997 RMS(Int)= 0.00001143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68197 -0.00001 -0.00002 -0.00003 -0.00005 2.68192 R2 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R3 2.81673 -0.00001 -0.00001 0.00000 -0.00001 2.81673 R4 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R5 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R6 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63761 0.00001 0.00000 0.00003 0.00003 2.63764 R9 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R10 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R11 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R14 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R15 2.09862 -0.00010 0.00044 -0.00100 -0.00055 2.09806 R16 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R17 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R18 2.09862 -0.00010 0.00044 -0.00100 -0.00055 2.09806 R19 2.73272 0.00013 -0.00005 0.00024 0.00018 2.73290 R20 2.73379 0.00000 0.00015 -0.00016 0.00000 2.73379 A1 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A2 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A3 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17199 A4 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A5 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A6 2.17208 -0.00001 -0.00005 -0.00004 -0.00009 2.17199 A7 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A8 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A9 2.09764 0.00000 0.00000 0.00001 0.00002 2.09765 A10 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A11 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A12 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A13 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A14 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A15 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A16 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A17 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A18 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A19 1.95020 -0.00008 -0.00220 -0.00022 -0.00244 1.94777 A20 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A21 1.94444 0.00010 0.00226 0.00020 0.00244 1.94688 A22 1.96210 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A23 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A24 1.95667 0.00005 0.00160 0.00028 0.00186 1.95854 A25 1.95020 -0.00008 -0.00220 -0.00022 -0.00244 1.94777 A26 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A27 1.94444 0.00010 0.00226 0.00020 0.00244 1.94688 A28 1.96210 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A29 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A30 1.95667 0.00005 0.00160 0.00028 0.00186 1.95854 A31 1.72140 0.00002 0.00010 0.00003 0.00019 1.72159 A32 1.91070 -0.00008 -0.00080 -0.00065 -0.00147 1.90923 A33 1.90680 0.00006 0.00071 0.00062 0.00132 1.90812 A34 1.91070 -0.00008 -0.00080 -0.00065 -0.00147 1.90923 A35 1.90680 0.00006 0.00071 0.00062 0.00132 1.90812 A36 2.07447 0.00001 0.00008 0.00004 0.00013 2.07460 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13935 -0.00005 -0.00298 0.00078 -0.00221 -3.14155 D3 3.13935 0.00005 0.00298 -0.00078 0.00221 3.14155 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00290 -0.00005 -0.00067 -0.00144 -0.00211 0.00080 D6 -3.14025 0.00001 0.00079 -0.00100 -0.00021 -3.14046 D7 -3.13623 -0.00011 -0.00393 -0.00059 -0.00452 -3.14075 D8 0.00380 -0.00004 -0.00248 -0.00015 -0.00263 0.00117 D9 2.14352 -0.00009 -0.01113 -0.00173 -0.01285 2.13067 D10 0.00890 0.00002 -0.00789 -0.00127 -0.00916 -0.00026 D11 -2.11583 -0.00009 -0.01101 -0.00170 -0.01272 -2.12855 D12 -1.00043 -0.00004 -0.00800 -0.00254 -0.01053 -1.01096 D13 -3.13505 0.00007 -0.00477 -0.00208 -0.00684 3.14130 D14 1.02341 -0.00003 -0.00788 -0.00251 -0.01040 1.01300 D15 -0.00290 0.00005 0.00067 0.00144 0.00211 -0.00080 D16 3.14025 -0.00001 -0.00079 0.00100 0.00021 3.14046 D17 3.13623 0.00011 0.00393 0.00059 0.00452 3.14075 D18 -0.00380 0.00004 0.00248 0.00015 0.00263 -0.00117 D19 -2.14352 0.00009 0.01113 0.00173 0.01285 -2.13067 D20 -0.00890 -0.00002 0.00790 0.00127 0.00916 0.00026 D21 2.11583 0.00009 0.01101 0.00170 0.01272 2.12855 D22 1.00043 0.00004 0.00800 0.00254 0.01053 1.01096 D23 3.13505 -0.00007 0.00477 0.00208 0.00684 -3.14130 D24 -1.02341 0.00003 0.00788 0.00251 0.01040 -1.01300 D25 0.00291 -0.00005 -0.00067 -0.00144 -0.00211 0.00080 D26 -3.13860 -0.00006 0.00008 -0.00217 -0.00209 -3.14069 D27 -3.14024 0.00001 0.00078 -0.00100 -0.00022 -3.14046 D28 0.00143 0.00001 0.00153 -0.00173 -0.00020 0.00123 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14151 0.00000 0.00075 -0.00073 0.00002 -3.14149 D31 3.14151 0.00000 -0.00075 0.00073 -0.00002 3.14149 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00291 0.00005 0.00067 0.00144 0.00211 -0.00080 D34 3.14024 -0.00001 -0.00078 0.00100 0.00022 3.14046 D35 3.13860 0.00006 -0.00008 0.00217 0.00209 3.14069 D36 -0.00143 -0.00001 -0.00153 0.00173 0.00020 -0.00123 D37 -0.01233 -0.00002 0.01093 0.00175 0.01269 0.00036 D38 1.98239 -0.00013 0.00983 0.00083 0.01067 1.99306 D39 -2.00148 -0.00012 0.00987 0.00086 0.01072 -1.99075 D40 -2.13926 0.00012 0.01461 0.00219 0.01681 -2.12245 D41 -0.14453 0.00002 0.01351 0.00128 0.01479 -0.12975 D42 2.15478 0.00002 0.01355 0.00130 0.01484 2.16962 D43 2.10443 0.00011 0.01450 0.00213 0.01664 2.12107 D44 -2.18403 0.00001 0.01340 0.00121 0.01462 -2.16941 D45 0.11529 0.00001 0.01344 0.00124 0.01468 0.12996 D46 0.01233 0.00002 -0.01093 -0.00175 -0.01269 -0.00036 D47 -1.98239 0.00013 -0.00983 -0.00083 -0.01067 -1.99306 D48 2.00148 0.00012 -0.00987 -0.00086 -0.01072 1.99076 D49 2.13926 -0.00012 -0.01461 -0.00219 -0.01681 2.12245 D50 0.14453 -0.00002 -0.01351 -0.00128 -0.01479 0.12975 D51 -2.15478 -0.00002 -0.01355 -0.00130 -0.01484 -2.16962 D52 -2.10443 -0.00011 -0.01450 -0.00213 -0.01664 -2.12107 D53 2.18403 -0.00001 -0.01340 -0.00121 -0.01462 2.16941 D54 -0.11529 -0.00001 -0.01344 -0.00124 -0.01468 -0.12996 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.026119 0.001800 NO RMS Displacement 0.007478 0.001200 NO Predicted change in Energy=-4.489703D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712296 0.037553 0.023968 2 6 0 -0.712304 -1.381655 0.023995 3 6 0 0.488864 -2.081025 -0.071365 4 6 0 1.693699 -1.369959 -0.168019 5 6 0 1.693707 0.025821 -0.168046 6 6 0 0.488881 0.736906 -0.071419 7 6 0 -2.054277 0.677460 0.130458 8 6 0 -2.054293 -2.021542 0.130510 9 1 0 0.494276 -3.169439 -0.070709 10 1 0 2.634184 -1.914582 -0.243541 11 1 0 2.634198 0.570430 -0.243589 12 1 0 0.494305 1.825319 -0.070805 13 1 0 -2.118376 1.347703 1.012492 14 1 0 -2.118400 -2.691750 1.012570 15 16 0 -3.210621 -0.672033 0.221812 16 8 0 -3.846965 -0.672004 1.520478 17 8 0 -4.040996 -0.672051 -0.962795 18 1 0 -2.256810 1.346135 -0.732388 19 1 0 -2.256834 -2.690249 -0.732310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419209 0.000000 3 C 2.437263 1.393204 0.000000 4 C 2.794058 2.413681 1.402349 0.000000 5 C 2.413681 2.794058 2.428950 1.395780 0.000000 6 C 1.393204 2.437263 2.817931 2.428950 1.402349 7 C 1.490548 2.460118 3.757331 4.281160 3.815903 8 C 2.460118 1.490548 2.551850 3.815903 4.281160 9 H 3.427766 2.158929 1.088427 2.164766 3.414351 10 H 3.883467 3.399201 2.158644 1.089417 2.157628 11 H 3.399201 3.883467 3.415016 2.157628 1.089417 12 H 2.158929 3.427766 3.906348 3.414352 2.164766 13 H 2.161188 3.225455 4.441692 4.828168 4.203928 14 H 3.225455 2.161187 2.888897 4.203928 4.828168 15 S 2.604666 2.604666 3.969560 4.969047 4.969047 16 O 3.545302 3.545302 4.828946 5.834134 5.834134 17 O 3.543655 3.543654 4.826955 5.831421 5.831421 18 H 2.161015 3.224664 4.440845 4.827235 4.203367 19 H 3.224664 2.161015 2.889093 4.203367 4.827235 6 7 8 9 10 6 C 0.000000 7 C 2.551850 0.000000 8 C 3.757331 2.699001 0.000000 9 H 3.906348 4.618898 2.802385 0.000000 10 H 3.415016 5.370309 4.704590 2.486713 0.000000 11 H 2.158644 4.704590 5.370309 4.312282 2.485012 12 H 1.088427 2.802384 4.618898 4.994758 4.312282 13 H 2.888897 1.109647 3.483361 5.329525 5.899741 14 H 4.441692 3.483361 1.109647 2.868406 4.976832 15 S 3.969560 1.779496 1.779496 4.477597 5.993515 16 O 4.828946 2.639496 2.639496 5.255039 6.830889 17 O 4.826955 2.638832 2.638832 5.253709 6.827828 18 H 2.889093 1.110248 3.482363 5.328856 5.898565 19 H 4.440846 3.482363 1.110248 2.869833 4.976204 11 12 13 14 15 11 H 0.000000 12 H 2.486713 0.000000 13 H 4.976832 2.868406 0.000000 14 H 5.899741 5.329525 4.039453 0.000000 15 S 5.993516 4.477597 2.428478 2.428478 0.000000 16 O 6.830889 5.255038 2.706526 2.706526 1.446191 17 O 6.827828 5.253710 3.417255 3.417255 1.446657 18 H 4.976204 2.869833 1.750363 4.400972 2.427603 19 H 5.898565 5.328856 4.400972 1.750363 2.427603 16 17 18 19 16 O 0.000000 17 O 2.490842 0.000000 18 H 3.417145 2.703606 0.000000 19 H 3.417145 2.703606 4.036384 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698652 0.709604 0.000594 2 6 0 0.698652 -0.709604 0.000594 3 6 0 1.903605 -1.408966 0.000554 4 6 0 3.112305 -0.697890 -0.000458 5 6 0 3.112305 0.697890 -0.000458 6 6 0 1.903605 1.408966 0.000554 7 6 0 -0.647552 1.349501 0.000586 8 6 0 -0.647552 -1.349501 0.000586 9 1 0 1.908956 -2.497379 0.001616 10 1 0 4.055821 -1.242506 -0.001343 11 1 0 4.055821 1.242506 -0.001343 12 1 0 1.908956 2.497379 0.001616 13 1 0 -0.781241 2.019726 0.874795 14 1 0 -0.781241 -2.019726 0.874795 15 16 0 -1.807489 0.000000 0.000139 16 8 0 -2.544587 0.000000 1.244387 17 8 0 -2.541536 0.000000 -1.246453 18 1 0 -0.781187 2.018192 -0.875567 19 1 0 -0.781188 -2.018192 -0.875567 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275507 0.6758379 0.5999868 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 340.9540824054 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\lqe_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000398 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644661810 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9971 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 0.000000955 -0.000014445 0.000029244 2 6 0.000000989 0.000014491 0.000029219 3 6 0.000006066 -0.000003122 0.000014760 4 6 -0.000002140 -0.000003744 -0.000005386 5 6 -0.000002124 0.000003786 -0.000005399 6 6 0.000006045 0.000003063 0.000014750 7 6 -0.000016097 0.000012818 -0.000217994 8 6 -0.000016136 -0.000012882 -0.000217971 9 1 -0.000003607 -0.000000584 -0.000030565 10 1 0.000002445 0.000000381 0.000013118 11 1 0.000002427 -0.000000389 0.000013120 12 1 -0.000003590 0.000000586 -0.000030565 13 1 -0.000013187 0.000027454 0.000092334 14 1 -0.000013187 -0.000027430 0.000092329 15 16 -0.000017237 -0.000000014 -0.000292192 16 8 -0.000048148 0.000000004 0.000174250 17 8 0.000057843 0.000000007 0.000131791 18 1 0.000029339 -0.000037931 0.000097584 19 1 0.000029344 0.000037952 0.000097575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292192 RMS 0.000070400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177661 RMS 0.000030924 Search for a local minimum. Step number 5 out of a maximum of 114 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 1 2 3 4 5 DE= -7.03D-06 DEPred=-4.49D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.16D-02 DXNew= 8.4853D-01 2.1479D-01 Trust test= 1.57D+00 RLast= 7.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.01194 0.01443 0.01624 0.01985 Eigenvalues --- 0.02100 0.02104 0.02115 0.02135 0.02586 Eigenvalues --- 0.03175 0.04011 0.05812 0.05988 0.06403 Eigenvalues --- 0.08107 0.08576 0.08616 0.09199 0.09342 Eigenvalues --- 0.10501 0.13499 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23227 0.24062 Eigenvalues --- 0.24653 0.27388 0.27464 0.32145 0.32578 Eigenvalues --- 0.32602 0.32617 0.33078 0.33634 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46659 0.97480 Eigenvalues --- 0.98190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.12360903D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48298 -0.71729 0.09010 0.42609 -0.28188 Iteration 1 RMS(Cart)= 0.00077631 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68192 -0.00001 -0.00001 -0.00003 -0.00004 2.68188 R2 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R3 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R4 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R5 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R6 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R7 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R8 2.63764 0.00000 0.00001 0.00001 0.00001 2.63765 R9 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R10 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R11 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R12 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R13 2.09693 0.00009 0.00047 0.00002 0.00048 2.09741 R14 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R15 2.09806 -0.00010 -0.00051 -0.00004 -0.00055 2.09752 R16 2.09693 0.00009 0.00047 0.00002 0.00048 2.09741 R17 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R18 2.09806 -0.00010 -0.00051 -0.00004 -0.00055 2.09752 R19 2.73290 0.00018 0.00013 0.00016 0.00029 2.73319 R20 2.73379 -0.00014 -0.00006 -0.00016 -0.00022 2.73357 A1 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A2 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A3 2.17199 0.00000 -0.00002 0.00001 -0.00002 2.17197 A4 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A5 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A6 2.17199 0.00000 -0.00002 0.00001 -0.00002 2.17197 A7 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A8 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A9 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A12 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A15 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A16 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A17 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A18 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A19 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A20 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A21 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94739 A22 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A23 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A24 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A25 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A26 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A27 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94739 A28 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A29 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A30 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A31 1.72159 0.00000 0.00003 -0.00006 -0.00001 1.72158 A32 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A33 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A34 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A35 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A36 2.07460 0.00000 0.00004 0.00001 0.00005 2.07465 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14155 -0.00001 -0.00040 0.00030 -0.00009 3.14154 D3 3.14155 0.00001 0.00040 -0.00030 0.00009 -3.14154 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00080 -0.00001 -0.00058 -0.00019 -0.00078 0.00002 D6 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D7 -3.14075 -0.00002 -0.00102 0.00014 -0.00088 3.14155 D8 0.00117 -0.00002 -0.00127 0.00006 -0.00121 -0.00004 D9 2.13067 -0.00003 -0.00081 -0.00020 -0.00101 2.12966 D10 -0.00026 0.00001 0.00007 0.00016 0.00023 -0.00003 D11 -2.12855 -0.00002 -0.00076 -0.00020 -0.00096 -2.12951 D12 -1.01096 -0.00002 -0.00040 -0.00052 -0.00091 -1.01187 D13 3.14130 0.00001 0.00049 -0.00015 0.00033 -3.14156 D14 1.01300 -0.00002 -0.00034 -0.00052 -0.00087 1.01214 D15 -0.00080 0.00001 0.00058 0.00019 0.00078 -0.00002 D16 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D17 3.14075 0.00002 0.00102 -0.00014 0.00088 -3.14155 D18 -0.00117 0.00002 0.00127 -0.00006 0.00121 0.00004 D19 -2.13067 0.00003 0.00081 0.00020 0.00101 -2.12966 D20 0.00026 -0.00001 -0.00007 -0.00016 -0.00023 0.00002 D21 2.12855 0.00002 0.00076 0.00020 0.00096 2.12951 D22 1.01096 0.00002 0.00040 0.00051 0.00091 1.01187 D23 -3.14130 -0.00001 -0.00049 0.00015 -0.00033 3.14156 D24 -1.01300 0.00002 0.00034 0.00052 0.00087 -1.01214 D25 0.00080 -0.00001 -0.00059 -0.00019 -0.00078 0.00002 D26 -3.14069 -0.00001 -0.00080 0.00000 -0.00080 -3.14149 D27 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D28 0.00123 -0.00001 -0.00106 -0.00008 -0.00113 0.00010 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14149 0.00000 -0.00022 0.00020 -0.00002 -3.14151 D31 3.14149 0.00000 0.00022 -0.00020 0.00002 3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00080 0.00001 0.00059 0.00019 0.00078 -0.00002 D34 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D35 3.14069 0.00001 0.00080 0.00000 0.00080 3.14149 D36 -0.00123 0.00001 0.00106 0.00008 0.00113 -0.00010 D37 0.00036 -0.00001 -0.00009 -0.00023 -0.00032 0.00003 D38 1.99306 -0.00003 -0.00092 -0.00008 -0.00100 1.99206 D39 -1.99075 -0.00003 -0.00089 -0.00006 -0.00095 -1.99171 D40 -2.12245 0.00002 0.00085 -0.00009 0.00076 -2.12169 D41 -0.12975 -0.00001 0.00002 0.00005 0.00008 -0.12967 D42 2.16962 0.00000 0.00005 0.00008 0.00013 2.16975 D43 2.12107 0.00002 0.00078 -0.00006 0.00072 2.12180 D44 -2.16941 -0.00001 -0.00005 0.00009 0.00005 -2.16936 D45 0.12996 0.00000 -0.00002 0.00011 0.00009 0.13006 D46 -0.00036 0.00001 0.00009 0.00023 0.00032 -0.00003 D47 -1.99306 0.00003 0.00092 0.00008 0.00100 -1.99206 D48 1.99076 0.00003 0.00089 0.00006 0.00095 1.99171 D49 2.12245 -0.00002 -0.00085 0.00009 -0.00076 2.12169 D50 0.12975 0.00001 -0.00002 -0.00005 -0.00008 0.12967 D51 -2.16962 0.00000 -0.00005 -0.00008 -0.00013 -2.16975 D52 -2.12107 -0.00002 -0.00078 0.00006 -0.00072 -2.12180 D53 2.16941 0.00001 0.00005 -0.00009 -0.00005 2.16936 D54 -0.12996 0.00000 0.00002 -0.00011 -0.00009 -0.13006 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002868 0.001800 NO RMS Displacement 0.000776 0.001200 YES Predicted change in Energy=-3.226793D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712345 0.037543 0.023362 2 6 0 -0.712353 -1.381645 0.023389 3 6 0 0.488828 -2.081027 -0.071847 4 6 0 1.693747 -1.369962 -0.167431 5 6 0 1.693755 0.025824 -0.167458 6 6 0 0.488845 0.736907 -0.071901 7 6 0 -2.054327 0.677464 0.129840 8 6 0 -2.054343 -2.021546 0.129892 9 1 0 0.494141 -3.169442 -0.072226 10 1 0 2.634308 -1.914576 -0.242098 11 1 0 2.634323 0.570425 -0.242146 12 1 0 0.494170 1.825322 -0.072322 13 1 0 -2.118234 1.346939 1.012792 14 1 0 -2.118257 -2.690987 1.012870 15 16 0 -3.210658 -0.672033 0.221581 16 8 0 -3.845603 -0.672004 1.521101 17 8 0 -4.042240 -0.672050 -0.962038 18 1 0 -2.256895 1.346856 -0.732070 19 1 0 -2.256919 -2.690969 -0.731992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437257 1.393213 0.000000 4 C 2.794056 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428953 1.395786 0.000000 6 C 1.393213 2.437257 2.817934 2.428953 1.402347 7 C 1.490554 2.460113 3.757338 4.281165 3.815906 8 C 2.460113 1.490554 2.551853 3.815906 4.281165 9 H 3.427754 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427754 3.906352 3.414362 2.164774 13 H 2.161022 3.224995 4.441190 4.827595 4.203521 14 H 3.224995 2.161022 2.888868 4.203521 4.827595 15 S 2.604680 2.604680 3.969580 4.969067 4.969067 16 O 3.544571 3.544571 4.828056 5.832896 5.832897 17 O 3.544395 3.544395 4.827860 5.832668 5.832668 18 H 2.161160 3.225065 4.441314 4.827782 4.203753 19 H 3.225065 2.161160 2.889109 4.203754 4.827782 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757338 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704601 2.486737 0.000000 11 H 2.158651 4.704601 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 H 2.888868 1.109904 3.482856 5.329114 5.899058 14 H 4.441190 3.482856 1.109904 2.868968 4.976408 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.828056 2.639193 2.639193 5.254452 6.829503 17 O 4.827860 2.639163 2.639163 5.254282 6.829237 18 H 2.889109 1.109959 3.482834 5.329215 5.899227 19 H 4.441314 3.482834 1.109959 2.869243 4.976634 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976408 2.868968 0.000000 14 H 5.899058 5.329115 4.037926 0.000000 15 S 5.993542 4.477601 2.428097 2.428097 0.000000 16 O 6.829503 5.254452 2.705238 2.705238 1.446343 17 O 6.829237 5.254282 3.417320 3.417320 1.446541 18 H 4.976634 2.869243 1.750364 4.400933 2.427967 19 H 5.899227 5.329215 4.400933 1.750364 2.427967 16 17 18 19 16 O 0.000000 17 O 2.490913 0.000000 18 H 3.417099 2.704870 0.000000 19 H 3.417099 2.704870 4.037824 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698654 0.709594 0.000001 2 6 0 0.698654 -0.709594 0.000000 3 6 0 1.903610 -1.408967 0.000013 4 6 0 3.112308 -0.697893 0.000001 5 6 0 3.112308 0.697893 0.000001 6 6 0 1.903610 1.408967 0.000013 7 6 0 -0.647551 1.349505 0.000062 8 6 0 -0.647551 -1.349505 0.000062 9 1 0 1.908944 -2.497382 0.000035 10 1 0 4.055833 -1.242500 -0.000083 11 1 0 4.055833 1.242500 -0.000083 12 1 0 1.908944 2.497382 0.000035 13 1 0 -0.781067 2.018963 0.875211 14 1 0 -0.781068 -2.018963 0.875210 15 16 0 -1.807506 0.000000 0.000072 16 8 0 -2.543202 0.000000 1.245327 17 8 0 -2.542909 0.000000 -1.245586 18 1 0 -0.781348 2.018912 -0.875153 19 1 0 -0.781348 -2.018912 -0.875153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275184 0.6758338 0.5999857 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 340.9535799219 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\lqe_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645179035 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9971 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 -0.000001234 0.000000192 -0.000001918 2 6 -0.000001237 -0.000000202 -0.000001918 3 6 0.000004720 -0.000000084 0.000000159 4 6 -0.000003556 -0.000004541 -0.000005037 5 6 -0.000003544 0.000004524 -0.000005008 6 6 0.000004722 0.000000096 0.000000154 7 6 -0.000000579 -0.000001506 -0.000010116 8 6 -0.000000568 0.000001515 -0.000010114 9 1 -0.000000349 0.000000361 -0.000000815 10 1 -0.000000271 0.000000512 0.000003371 11 1 -0.000000266 -0.000000510 0.000003367 12 1 -0.000000355 -0.000000356 -0.000000815 13 1 -0.000008142 0.000006218 0.000009735 14 1 -0.000008140 -0.000006218 0.000009743 15 16 -0.000007324 0.000000001 -0.000146831 16 8 -0.000031592 0.000000000 0.000070734 17 8 0.000039868 -0.000000004 0.000071192 18 1 0.000008923 -0.000005562 0.000007061 19 1 0.000008924 0.000005564 0.000007054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146831 RMS 0.000024921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081171 RMS 0.000011105 Search for a local minimum. Step number 6 out of a maximum of 114 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 1 2 3 4 5 6 DE= -5.17D-07 DEPred=-3.23D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.89D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00106 0.01194 0.01438 0.01624 0.01739 Eigenvalues --- 0.02100 0.02104 0.02131 0.02135 0.02615 Eigenvalues --- 0.03176 0.03838 0.05812 0.05988 0.06327 Eigenvalues --- 0.08107 0.08576 0.08615 0.09199 0.09343 Eigenvalues --- 0.10532 0.13498 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22540 0.23229 0.24062 Eigenvalues --- 0.24653 0.27388 0.27463 0.30560 0.32145 Eigenvalues --- 0.32602 0.32617 0.32630 0.33082 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38726 0.41783 Eigenvalues --- 0.44111 0.45689 0.46113 0.46656 0.92322 Eigenvalues --- 0.97544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.62985282D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18750 -0.20160 -0.00443 0.03179 -0.01325 Iteration 1 RMS(Cart)= 0.00008319 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 -0.00001 0.00001 0.00000 2.68188 R2 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00000 0.00001 2.63766 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R14 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36278 R15 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R16 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R17 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36278 R18 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R19 2.73319 0.00008 0.00005 0.00006 0.00011 2.73330 R20 2.73357 -0.00008 -0.00004 -0.00007 -0.00011 2.73345 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A8 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A9 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A12 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A15 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A17 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A18 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A19 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A20 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A21 1.94739 0.00000 0.00000 -0.00005 -0.00004 1.94735 A22 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A24 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A25 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A26 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A27 1.94739 0.00000 0.00000 -0.00005 -0.00004 1.94735 A28 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A29 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A30 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A31 1.72158 0.00000 0.00000 0.00001 0.00000 1.72158 A32 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A33 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A34 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A35 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A36 2.07465 0.00000 0.00001 -0.00003 -0.00002 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14154 0.00000 0.00011 -0.00008 0.00003 3.14157 D3 -3.14154 0.00000 -0.00011 0.00008 -0.00003 -3.14157 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D6 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D7 3.14155 0.00000 -0.00001 0.00000 -0.00002 3.14154 D8 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00008 D9 2.12966 0.00000 0.00000 -0.00006 -0.00006 2.12960 D10 -0.00003 0.00000 0.00010 -0.00006 0.00004 0.00001 D11 -2.12951 0.00000 0.00000 -0.00006 -0.00006 -2.12957 D12 -1.01187 0.00000 -0.00011 0.00002 -0.00009 -1.01196 D13 -3.14156 0.00000 -0.00002 0.00002 0.00001 -3.14155 D14 1.01214 0.00000 -0.00011 0.00003 -0.00009 1.01205 D15 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D16 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D17 -3.14155 0.00000 0.00001 0.00000 0.00002 -3.14154 D18 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D19 -2.12966 0.00000 0.00000 0.00006 0.00006 -2.12960 D20 0.00002 0.00000 -0.00010 0.00006 -0.00004 -0.00001 D21 2.12951 0.00000 0.00000 0.00006 0.00006 2.12957 D22 1.01187 0.00000 0.00011 -0.00002 0.00009 1.01196 D23 3.14156 0.00000 0.00002 -0.00002 -0.00001 3.14155 D24 -1.01214 0.00000 0.00011 -0.00003 0.00009 -1.01205 D25 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D26 -3.14149 0.00000 -0.00016 0.00000 -0.00016 3.14153 D27 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D28 0.00010 0.00000 -0.00018 0.00000 -0.00018 -0.00008 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14151 0.00000 -0.00002 -0.00009 -0.00011 3.14156 D31 3.14151 0.00000 0.00002 0.00009 0.00011 -3.14156 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D34 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D35 3.14149 0.00000 0.00016 0.00000 0.00016 -3.14153 D36 -0.00010 0.00000 0.00018 0.00000 0.00018 0.00008 D37 0.00003 0.00000 -0.00014 0.00008 -0.00005 -0.00002 D38 1.99206 0.00000 -0.00019 0.00004 -0.00015 1.99191 D39 -1.99171 0.00000 -0.00018 0.00001 -0.00017 -1.99187 D40 -2.12169 0.00000 -0.00008 0.00004 -0.00004 -2.12174 D41 -0.12967 0.00000 -0.00013 -0.00001 -0.00014 -0.12981 D42 2.16975 0.00000 -0.00013 -0.00003 -0.00016 2.16959 D43 2.12180 0.00000 -0.00008 0.00004 -0.00005 2.12175 D44 -2.16936 0.00000 -0.00013 -0.00001 -0.00014 -2.16951 D45 0.13006 0.00000 -0.00013 -0.00004 -0.00016 0.12990 D46 -0.00003 0.00000 0.00014 -0.00008 0.00005 0.00002 D47 -1.99206 0.00000 0.00019 -0.00004 0.00015 -1.99191 D48 1.99171 0.00000 0.00018 -0.00001 0.00017 1.99187 D49 2.12169 0.00000 0.00008 -0.00004 0.00004 2.12174 D50 0.12967 0.00000 0.00013 0.00001 0.00014 0.12981 D51 -2.16975 0.00000 0.00013 0.00003 0.00016 -2.16959 D52 -2.12180 0.00000 0.00008 -0.00004 0.00005 -2.12175 D53 2.16936 0.00000 0.00013 0.00001 0.00014 2.16951 D54 -0.13006 0.00000 0.00013 0.00004 0.00016 -0.12990 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000319 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.426929D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1099 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,18) 1.11 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,19) 1.11 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4463 -DE/DX = 0.0001 ! ! R20 R(15,17) 1.4465 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4122 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1874 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5692 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2566 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.5769 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2717 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0913 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2587 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5692 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2566 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5769 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2717 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0913 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2587 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.364 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3527 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.364 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3527 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9968 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9968 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0013 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9977 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0206 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0014 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0121 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.976 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -179.9981 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.9912 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -180.0013 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.9977 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0207 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0014 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0121 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.976 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 179.9981 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.9912 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 180.0056 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 180.0013 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0058 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 180.0045 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -180.0045 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -180.0013 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -180.0056 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.0058 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.002 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1365 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1163 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5641 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.4295 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.3176 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.5701 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -124.2954 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 7.4518 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -0.002 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1365 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.1163 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5641 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4295 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.3176 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.5701 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 124.2954 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) -7.4518 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712345 0.037543 0.023362 2 6 0 -0.712353 -1.381645 0.023389 3 6 0 0.488828 -2.081027 -0.071847 4 6 0 1.693747 -1.369962 -0.167431 5 6 0 1.693755 0.025824 -0.167458 6 6 0 0.488845 0.736907 -0.071901 7 6 0 -2.054327 0.677464 0.129840 8 6 0 -2.054343 -2.021546 0.129892 9 1 0 0.494141 -3.169442 -0.072226 10 1 0 2.634308 -1.914576 -0.242098 11 1 0 2.634323 0.570425 -0.242146 12 1 0 0.494170 1.825322 -0.072322 13 1 0 -2.118234 1.346939 1.012792 14 1 0 -2.118257 -2.690987 1.012870 15 16 0 -3.210658 -0.672033 0.221581 16 8 0 -3.845603 -0.672004 1.521101 17 8 0 -4.042240 -0.672050 -0.962038 18 1 0 -2.256895 1.346856 -0.732070 19 1 0 -2.256919 -2.690969 -0.731992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437257 1.393213 0.000000 4 C 2.794056 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428953 1.395786 0.000000 6 C 1.393213 2.437257 2.817934 2.428953 1.402347 7 C 1.490554 2.460113 3.757338 4.281165 3.815906 8 C 2.460113 1.490554 2.551853 3.815906 4.281165 9 H 3.427754 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427754 3.906352 3.414362 2.164774 13 H 2.161022 3.224995 4.441190 4.827595 4.203521 14 H 3.224995 2.161022 2.888868 4.203521 4.827595 15 S 2.604680 2.604680 3.969580 4.969067 4.969067 16 O 3.544571 3.544571 4.828056 5.832896 5.832897 17 O 3.544395 3.544395 4.827860 5.832668 5.832668 18 H 2.161160 3.225065 4.441314 4.827782 4.203753 19 H 3.225065 2.161160 2.889109 4.203754 4.827782 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757338 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704601 2.486737 0.000000 11 H 2.158651 4.704601 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 H 2.888868 1.109904 3.482856 5.329114 5.899058 14 H 4.441190 3.482856 1.109904 2.868968 4.976408 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.828056 2.639193 2.639193 5.254452 6.829503 17 O 4.827860 2.639163 2.639163 5.254282 6.829237 18 H 2.889109 1.109959 3.482834 5.329215 5.899227 19 H 4.441314 3.482834 1.109959 2.869243 4.976634 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976408 2.868968 0.000000 14 H 5.899058 5.329115 4.037926 0.000000 15 S 5.993542 4.477601 2.428097 2.428097 0.000000 16 O 6.829503 5.254452 2.705238 2.705238 1.446343 17 O 6.829237 5.254282 3.417320 3.417320 1.446541 18 H 4.976634 2.869243 1.750364 4.400933 2.427967 19 H 5.899227 5.329215 4.400933 1.750364 2.427967 16 17 18 19 16 O 0.000000 17 O 2.490913 0.000000 18 H 3.417099 2.704870 0.000000 19 H 3.417099 2.704870 4.037824 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698654 0.709594 0.000001 2 6 0 0.698654 -0.709594 0.000000 3 6 0 1.903610 -1.408967 0.000013 4 6 0 3.112308 -0.697893 0.000001 5 6 0 3.112308 0.697893 0.000001 6 6 0 1.903610 1.408967 0.000013 7 6 0 -0.647551 1.349505 0.000062 8 6 0 -0.647551 -1.349505 0.000062 9 1 0 1.908944 -2.497382 0.000035 10 1 0 4.055833 -1.242500 -0.000083 11 1 0 4.055833 1.242500 -0.000083 12 1 0 1.908944 2.497382 0.000035 13 1 0 -0.781067 2.018963 0.875211 14 1 0 -0.781068 -2.018963 0.875210 15 16 0 -1.807506 0.000000 0.000072 16 8 0 -2.543202 0.000000 1.245327 17 8 0 -2.542909 0.000000 -1.245586 18 1 0 -0.781348 2.018912 -0.875153 19 1 0 -0.781348 -2.018912 -0.875153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275184 0.6758338 0.5999857 ********************************************************************** 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797111 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772888 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772888 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555580 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924114 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924259 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772861 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772861 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169651 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 C -0.797111 8 C -0.797111 9 H 0.157525 10 H 0.151145 11 H 0.151145 12 H 0.157525 13 H 0.227112 14 H 0.227112 15 S 2.444420 16 O -0.924114 17 O -0.924259 18 H 0.227139 19 H 0.227139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 7 C -0.342860 8 C -0.342860 15 S 2.444420 16 O -0.924114 17 O -0.924259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535799219D+02 E-N=-6.097491703467D+02 KE=-3.445633032104D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C8H8O2S1|QL2415|21-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.7123448257,0.0375428712,0.0233621089|C,-0.7123 531237,-1.3816449451,0.0233894853|C,0.4888283841,-2.0810268321,-0.0718 467706|C,1.6937465129,-1.3699619086,-0.1674312086|C,1.6937546444,0.025 8244033,-0.167458313|C,0.4888448271,0.7369070562,-0.0719012525|C,-2.05 43268925,0.677463684,0.1298401549|C,-2.0543427101,-2.0215459459,0.1298 921197|H,0.4941408577,-3.1694416009,-0.072225922|H,2.6343082101,-1.914 5761511,-0.2420978803|H,2.6343226827,0.5704247802,-0.242146092|H,0.494 1700371,1.8253217405,-0.0723224614|H,-2.1182336363,1.346939205,1.01279 24421|H,-2.1182573344,-2.6909867347,1.0128701548|S,-3.210658307,-0.672 0325807,0.2215806518|O,-3.8456030932,-0.6720038429,1.5211012933|O,-4.0 422396846,-0.6720504621,-0.9620377403|H,-2.2568951028,1.3468555825,-0. 7320702741|H,-2.2569187457,-2.6909686928,-0.7319924961||Version=EM64W- G09RevD.01|State=1-A|HF=-0.1016452|RMSD=4.198e-009|RMSF=2.492e-005|Dip ole=2.1893875,-0.0000162,-0.1728207|PG=C01 [X(C8H8O2S1)]||@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 11:04:03 2017. 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\lqe_product_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7123448257,0.0375428712,0.0233621089 C,0,-0.7123531237,-1.3816449451,0.0233894853 C,0,0.4888283841,-2.0810268321,-0.0718467706 C,0,1.6937465129,-1.3699619086,-0.1674312086 C,0,1.6937546444,0.0258244033,-0.167458313 C,0,0.4888448271,0.7369070562,-0.0719012525 C,0,-2.0543268925,0.677463684,0.1298401549 C,0,-2.0543427101,-2.0215459459,0.1298921197 H,0,0.4941408577,-3.1694416009,-0.072225922 H,0,2.6343082101,-1.9145761511,-0.2420978803 H,0,2.6343226827,0.5704247802,-0.242146092 H,0,0.4941700371,1.8253217405,-0.0723224614 H,0,-2.1182336363,1.346939205,1.0127924421 H,0,-2.1182573344,-2.6909867347,1.0128701548 S,0,-3.210658307,-0.6720325807,0.2215806518 O,0,-3.8456030932,-0.6720038429,1.5211012933 O,0,-4.0422396846,-0.6720504621,-0.9620377403 H,0,-2.2568951028,1.3468555825,-0.7320702741 H,0,-2.2569187457,-2.6909686928,-0.7319924961 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.11 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.1099 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7795 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.11 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4463 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1315 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4238 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4447 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1315 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4238 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4447 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4004 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4122 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1874 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4682 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5381 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9938 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4682 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9938 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5381 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4004 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4122 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1874 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5692 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2566 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 111.5769 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2717 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 104.0913 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 112.2587 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.5692 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2566 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 111.5769 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2717 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 104.0913 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 112.2587 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6392 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.364 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.3527 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.364 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.3527 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.869 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9968 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9968 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0012 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9987 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9977 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0022 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0206 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0014 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -122.0121 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.976 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -179.9981 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 57.9912 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0012 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.9987 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9977 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0022 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0207 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0014 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 122.0121 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.976 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 179.9981 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -57.9912 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0012 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.9944 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.9987 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0058 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.9955 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.9955 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0012 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.9987 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.9944 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.0058 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.002 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 114.1365 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -114.1163 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.5641 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -7.4295 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 124.3176 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 121.5701 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) -124.2954 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) 7.4518 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.002 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -114.1365 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 114.1163 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.5641 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 7.4295 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -124.3176 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -121.5701 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) 124.2954 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) -7.4518 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 -0.712345 0.037543 0.023362 2 6 0 -0.712353 -1.381645 0.023389 3 6 0 0.488828 -2.081027 -0.071847 4 6 0 1.693747 -1.369962 -0.167431 5 6 0 1.693755 0.025824 -0.167458 6 6 0 0.488845 0.736907 -0.071901 7 6 0 -2.054327 0.677464 0.129840 8 6 0 -2.054343 -2.021546 0.129892 9 1 0 0.494141 -3.169442 -0.072226 10 1 0 2.634308 -1.914576 -0.242098 11 1 0 2.634323 0.570425 -0.242146 12 1 0 0.494170 1.825322 -0.072322 13 1 0 -2.118234 1.346939 1.012792 14 1 0 -2.118257 -2.690987 1.012870 15 16 0 -3.210658 -0.672033 0.221581 16 8 0 -3.845603 -0.672004 1.521101 17 8 0 -4.042240 -0.672050 -0.962038 18 1 0 -2.256895 1.346856 -0.732070 19 1 0 -2.256919 -2.690969 -0.731992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437257 1.393213 0.000000 4 C 2.794056 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428953 1.395786 0.000000 6 C 1.393213 2.437257 2.817934 2.428953 1.402347 7 C 1.490554 2.460113 3.757338 4.281165 3.815906 8 C 2.460113 1.490554 2.551853 3.815906 4.281165 9 H 3.427754 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427754 3.906352 3.414362 2.164774 13 H 2.161022 3.224995 4.441190 4.827595 4.203521 14 H 3.224995 2.161022 2.888868 4.203521 4.827595 15 S 2.604680 2.604680 3.969580 4.969067 4.969067 16 O 3.544571 3.544571 4.828056 5.832896 5.832897 17 O 3.544395 3.544395 4.827860 5.832668 5.832668 18 H 2.161160 3.225065 4.441314 4.827782 4.203753 19 H 3.225065 2.161160 2.889109 4.203754 4.827782 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757338 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704601 2.486737 0.000000 11 H 2.158651 4.704601 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 H 2.888868 1.109904 3.482856 5.329114 5.899058 14 H 4.441190 3.482856 1.109904 2.868968 4.976408 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.828056 2.639193 2.639193 5.254452 6.829503 17 O 4.827860 2.639163 2.639163 5.254282 6.829237 18 H 2.889109 1.109959 3.482834 5.329215 5.899227 19 H 4.441314 3.482834 1.109959 2.869243 4.976634 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976408 2.868968 0.000000 14 H 5.899058 5.329115 4.037926 0.000000 15 S 5.993542 4.477601 2.428097 2.428097 0.000000 16 O 6.829503 5.254452 2.705238 2.705238 1.446343 17 O 6.829237 5.254282 3.417320 3.417320 1.446541 18 H 4.976634 2.869243 1.750364 4.400933 2.427967 19 H 5.899227 5.329215 4.400933 1.750364 2.427967 16 17 18 19 16 O 0.000000 17 O 2.490913 0.000000 18 H 3.417099 2.704870 0.000000 19 H 3.417099 2.704870 4.037824 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698654 0.709594 0.000001 2 6 0 0.698654 -0.709594 0.000000 3 6 0 1.903610 -1.408967 0.000013 4 6 0 3.112308 -0.697893 0.000001 5 6 0 3.112308 0.697893 0.000001 6 6 0 1.903610 1.408967 0.000013 7 6 0 -0.647551 1.349505 0.000062 8 6 0 -0.647551 -1.349505 0.000062 9 1 0 1.908944 -2.497382 0.000035 10 1 0 4.055833 -1.242500 -0.000083 11 1 0 4.055833 1.242500 -0.000083 12 1 0 1.908944 2.497382 0.000035 13 1 0 -0.781067 2.018963 0.875211 14 1 0 -0.781068 -2.018963 0.875210 15 16 0 -1.807506 0.000000 0.000072 16 8 0 -2.543202 0.000000 1.245327 17 8 0 -2.542909 0.000000 -1.245586 18 1 0 -0.781348 2.018912 -0.875153 19 1 0 -0.781348 -2.018912 -0.875153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275184 0.6758338 0.5999857 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 340.9535799219 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\lqe_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645179035 A.U. after 2 cycles NFock= 1 Conv=0.69D-09 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 26 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797111 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772888 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772888 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555580 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924114 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924259 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772861 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772861 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169651 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 C -0.797111 8 C -0.797111 9 H 0.157525 10 H 0.151145 11 H 0.151145 12 H 0.157525 13 H 0.227112 14 H 0.227112 15 S 2.444420 16 O -0.924114 17 O -0.924259 18 H 0.227139 19 H 0.227139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 7 C -0.342860 8 C -0.342860 15 S 2.444420 16 O -0.924114 17 O -0.924259 APT charges: 1 1 C 0.135116 2 C 0.135116 3 C -0.190069 4 C -0.187364 5 C -0.187364 6 C -0.190069 7 C -1.152565 8 C -1.152565 9 H 0.187810 10 H 0.190318 11 H 0.190318 12 H 0.187810 13 H 0.271822 14 H 0.271822 15 S 3.461497 16 O -1.257627 17 O -1.257621 18 H 0.271849 19 H 0.271849 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135116 2 C 0.135116 3 C -0.002259 4 C 0.002955 5 C 0.002955 6 C -0.002259 7 C -0.608894 8 C -0.608894 15 S 3.461497 16 O -1.257627 17 O -1.257621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535799219D+02 E-N=-6.097491703578D+02 KE=-3.445633031749D+01 Exact polarizability: 112.849 0.000 89.451 0.000 0.000 42.433 Approx polarizability: 83.515 0.000 79.040 0.000 0.000 32.956 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 --- -2.8196 -0.9704 -0.0864 -0.0094 0.4754 1.7167 Low frequencies --- 51.5823 127.8423 230.4201 Diagonal vibrational polarizability: 47.8227894 41.0217693 108.7758594 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 -- 51.5823 127.8423 230.4201 Red. masses -- 5.0463 3.8454 3.5022 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7761 0.0000 12.2108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 -0.01 0.14 -0.33 0.07 -0.13 0.23 -0.15 0.13 -0.19 14 1 -0.01 -0.14 -0.33 -0.07 -0.13 -0.23 -0.15 -0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 0.23 0.00 0.13 0.00 -0.18 0.00 0.08 0.00 -0.01 17 8 -0.23 0.00 0.13 0.00 0.18 0.00 -0.08 0.00 -0.01 18 1 0.01 -0.14 -0.33 -0.07 0.13 0.23 0.15 -0.13 -0.19 19 1 0.01 0.14 -0.33 0.07 0.13 -0.23 0.15 0.13 -0.19 4 5 6 A A A Frequencies -- 263.4052 298.7352 299.2857 Red. masses -- 3.2579 10.8267 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0001 13.1225 20.9322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.17 -0.01 0.00 0.03 0.25 0.00 2 6 0.00 0.00 -0.03 0.17 0.01 0.00 -0.03 0.25 0.00 3 6 0.00 0.00 0.02 0.21 0.03 0.00 -0.16 0.04 0.00 4 6 0.00 0.00 0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 5 6 0.00 0.00 -0.04 0.24 0.00 0.00 0.07 -0.16 0.00 6 6 0.00 0.00 -0.02 0.21 -0.03 0.00 0.16 0.04 0.00 7 6 0.00 0.00 0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 8 6 0.00 0.00 -0.18 0.08 0.12 0.00 0.05 0.16 0.00 9 1 0.00 0.00 0.03 0.21 0.03 0.00 -0.37 0.04 0.00 10 1 0.00 0.00 0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 11 1 0.00 0.00 -0.09 0.22 0.02 0.00 0.14 -0.28 0.00 12 1 0.00 0.00 -0.03 0.21 -0.03 0.00 0.37 0.04 0.00 13 1 0.03 -0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 14 1 -0.03 -0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 18 1 -0.03 0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 19 1 0.03 0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.9288 403.9905 450.0196 Red. masses -- 2.6821 2.5577 6.7350 Frc consts -- 0.1668 0.2460 0.8036 IR Inten -- 7.9678 14.2633 151.1839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 -0.18 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 0.05 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 0.05 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 7 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 0.13 0.00 8 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 0.13 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 0.15 0.00 11 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 0.15 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 13 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 14 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 15 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 19 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9642 495.8711 535.1863 Red. masses -- 2.3523 12.6015 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 151.6321 0.4664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 0.01 0.00 0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 0.16 0.00 0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 0.15 0.00 0.04 0.10 0.00 13 1 -0.10 0.13 -0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 14 1 0.10 0.13 0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 18 1 0.10 -0.13 -0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 19 1 -0.10 -0.13 0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 13 14 15 A A A Frequencies -- 586.9466 637.9520 796.5456 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9854 0.0000 43.7035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 -0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 -0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 -0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 -0.16 0.21 -0.02 -0.18 0.22 -0.15 0.06 -0.09 0.06 14 1 -0.16 -0.21 -0.02 0.18 0.22 0.15 0.06 0.09 0.06 15 16 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 -0.09 0.00 0.01 0.00 -0.01 0.00 0.01 17 8 -0.01 0.00 0.09 0.00 -0.01 0.00 0.01 0.00 0.01 18 1 -0.16 0.21 0.02 0.18 -0.22 -0.15 -0.06 0.09 0.06 19 1 -0.16 -0.21 0.02 -0.18 -0.22 0.15 -0.06 -0.09 0.06 16 17 18 A A A Frequencies -- 797.9095 824.5972 850.0598 Red. masses -- 4.5348 5.8581 6.3761 Frc consts -- 1.7010 2.3469 2.7146 IR Inten -- 38.4310 12.0034 198.6594 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.09 0.05 0.00 0.00 -0.02 0.00 2 6 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 0.00 3 6 0.03 -0.06 0.00 0.05 0.24 0.00 0.05 -0.01 0.00 4 6 -0.03 -0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 0.00 5 6 -0.03 0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 0.00 6 6 0.03 0.06 0.00 -0.05 0.24 0.00 -0.05 -0.01 0.00 7 6 0.15 0.32 0.00 0.13 -0.14 0.00 0.24 0.30 0.00 8 6 0.15 -0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 0.00 9 1 0.04 -0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 0.00 10 1 0.01 0.06 0.00 0.30 -0.08 0.00 0.13 0.09 0.00 11 1 0.01 -0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 0.00 12 1 0.04 0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 0.00 13 1 0.26 0.32 -0.02 0.20 -0.13 0.02 0.25 0.27 -0.03 14 1 0.26 -0.32 -0.02 -0.20 -0.13 -0.02 -0.25 0.27 0.03 15 16 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 0.00 16 8 -0.04 0.00 0.07 0.00 -0.02 0.00 0.00 0.02 0.00 17 8 -0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 0.02 0.00 18 1 0.26 0.32 0.02 0.20 -0.13 -0.02 0.25 0.27 0.03 19 1 0.26 -0.32 0.02 -0.20 -0.13 0.02 -0.25 0.27 -0.03 19 20 21 A A A Frequencies -- 874.6259 885.0646 900.1922 Red. masses -- 1.4867 2.9396 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 11.8159 61.7332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 -0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 -0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 -0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 -0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 -0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 -0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 -0.26 -0.16 0.00 0.00 0.00 0.07 13 1 -0.07 -0.32 0.16 0.37 -0.08 0.03 0.06 0.39 -0.18 14 1 0.07 -0.32 -0.16 0.37 0.08 0.03 0.06 -0.39 -0.18 15 16 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 17 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 18 1 0.07 0.32 0.16 0.37 -0.08 -0.03 -0.06 -0.39 -0.18 19 1 -0.07 0.32 -0.16 0.37 0.08 -0.03 -0.06 0.39 -0.18 22 23 24 A A A Frequencies -- 913.2307 956.4805 983.6270 Red. masses -- 1.4437 1.4839 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.9717 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 0.16 0.21 -0.09 -0.17 -0.10 0.03 -0.07 -0.02 0.00 14 1 -0.16 0.21 0.09 -0.17 0.10 0.03 0.07 -0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.16 -0.21 -0.09 0.17 0.10 0.03 0.07 0.02 0.00 19 1 0.16 -0.21 0.09 0.17 -0.10 0.03 -0.07 0.02 0.00 25 26 27 A A A Frequencies -- 1028.4416 1036.0611 1052.3992 Red. masses -- 15.5987 1.2137 1.1908 Frc consts -- 9.7207 0.7676 0.7770 IR Inten -- 438.4295 93.1827 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.08 2 6 0.03 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.08 3 6 -0.08 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 4 6 0.01 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.01 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.08 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 7 6 0.03 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 8 6 0.03 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 9 1 0.03 0.04 0.00 0.00 0.00 0.16 0.00 0.00 0.08 10 1 -0.10 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 11 1 -0.10 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 1 0.03 -0.04 0.00 0.00 0.00 0.16 0.00 0.00 -0.08 13 1 -0.10 0.07 -0.05 0.48 0.00 0.05 -0.49 -0.02 -0.04 14 1 -0.10 -0.07 -0.05 0.48 0.00 0.05 0.49 -0.02 0.04 15 16 0.35 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 16 8 -0.32 0.00 0.50 0.02 0.00 -0.03 0.00 0.00 0.00 17 8 -0.32 0.00 -0.50 -0.02 0.00 -0.03 0.00 0.00 0.00 18 1 -0.12 0.07 0.05 -0.48 0.00 0.05 0.49 0.02 -0.04 19 1 -0.12 -0.07 0.05 -0.48 0.00 0.05 -0.49 0.02 0.04 28 29 30 A A A Frequencies -- 1076.2882 1136.9220 1146.4479 Red. masses -- 3.4480 1.4859 1.5243 Frc consts -- 2.3533 1.1316 1.1804 IR Inten -- 76.8477 16.4572 7.7238 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 2 6 0.06 -0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 3 6 -0.18 0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 4 6 0.06 0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 5 6 0.06 -0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 6 6 -0.18 -0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 7 6 0.07 -0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 8 6 0.07 0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 9 1 0.49 0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 10 1 -0.23 -0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 11 1 -0.23 0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 12 1 0.49 -0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 13 1 0.00 -0.03 0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 14 1 0.00 0.03 0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 15 16 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 16 8 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 -0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 19 1 0.00 0.03 -0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 31 32 33 A A A Frequencies -- 1185.7186 1204.2265 1209.1096 Red. masses -- 6.3958 1.1305 1.1624 Frc consts -- 5.2980 0.9659 1.0012 IR Inten -- 627.7310 130.6436 29.9624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 2 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.00 -0.07 0.04 0.06 0.00 -0.05 -0.06 0.00 8 6 0.00 0.00 -0.07 -0.04 0.06 0.00 -0.05 0.06 0.00 9 1 0.00 0.00 0.01 0.24 -0.01 0.00 0.11 -0.01 0.00 10 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.07 -0.15 0.00 11 1 0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.15 0.00 12 1 0.00 0.00 0.01 -0.24 -0.01 0.00 0.11 0.01 0.00 13 1 -0.33 -0.26 0.10 -0.18 -0.34 0.26 0.19 0.34 -0.27 14 1 -0.33 0.26 0.10 0.18 -0.34 -0.26 0.19 -0.34 -0.27 15 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 0.19 0.35 0.27 19 1 0.33 -0.26 0.09 0.18 -0.34 0.26 0.19 -0.35 0.27 34 35 36 A A A Frequencies -- 1219.2355 1232.4374 1246.4577 Red. masses -- 1.1973 1.2289 1.3703 Frc consts -- 1.0486 1.0998 1.2544 IR Inten -- 55.8758 119.5452 291.7966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 0.03 0.00 0.03 -0.03 0.00 2 6 0.07 0.03 0.00 0.02 -0.03 0.00 0.03 0.03 0.00 3 6 0.03 0.00 0.00 -0.05 0.02 0.00 0.05 0.04 0.00 4 6 -0.02 0.01 0.00 0.02 0.05 0.00 -0.06 -0.02 0.00 5 6 0.02 0.01 0.00 0.02 -0.05 0.00 -0.06 0.02 0.00 6 6 -0.03 0.00 0.00 -0.05 -0.02 0.00 0.05 -0.04 0.00 7 6 -0.04 0.00 0.00 0.04 -0.03 0.00 0.08 0.00 0.00 8 6 0.04 0.00 0.00 0.04 0.03 0.00 0.08 0.00 0.00 9 1 -0.05 0.00 0.00 -0.31 0.02 0.00 0.05 0.04 0.00 10 1 -0.15 -0.22 0.00 0.25 0.44 0.00 -0.21 -0.26 0.00 11 1 0.15 -0.22 0.00 0.25 -0.44 0.00 -0.21 0.26 0.00 12 1 0.05 0.00 0.00 -0.31 -0.02 0.00 0.05 -0.04 0.00 13 1 0.39 -0.14 0.18 -0.14 0.16 -0.16 -0.39 0.09 -0.15 14 1 -0.39 -0.14 -0.18 -0.14 -0.16 -0.16 -0.39 -0.09 -0.15 15 16 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.39 -0.14 -0.18 -0.14 0.16 0.16 -0.39 0.09 0.15 19 1 -0.39 -0.14 0.18 -0.14 -0.16 0.16 -0.39 -0.09 0.15 37 38 39 A A A Frequencies -- 1256.0959 1288.6220 1374.3365 Red. masses -- 1.9390 1.5775 3.9683 Frc consts -- 1.8025 1.5434 4.4162 IR Inten -- 51.9260 0.2383 58.1377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 0.00 2 6 0.06 0.14 0.00 0.07 0.00 0.00 0.22 -0.01 0.00 3 6 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 4 6 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 5 6 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 6 6 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 7 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 8 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 9 1 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 10 1 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 11 1 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 12 1 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 13 1 0.03 0.11 -0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 14 1 -0.03 0.11 0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 15 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 17 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 18 1 0.03 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 19 1 -0.03 0.11 -0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 40 41 42 A A A Frequencies -- 1498.3633 1519.2195 1642.0484 Red. masses -- 5.1515 5.5943 10.3481 Frc consts -- 6.8142 7.6074 16.4393 IR Inten -- 6.2100 78.3740 0.7412 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 0.00 -0.22 0.29 0.00 -0.21 -0.34 0.00 2 6 -0.21 0.07 0.00 -0.22 -0.29 0.00 -0.21 0.34 0.00 3 6 -0.07 -0.19 0.00 0.23 -0.01 0.00 0.07 -0.21 0.00 4 6 0.25 0.17 0.00 -0.06 0.07 0.00 0.11 0.45 0.00 5 6 -0.25 0.17 0.00 -0.06 -0.07 0.00 0.11 -0.45 0.00 6 6 0.07 -0.19 0.00 0.23 0.01 0.00 0.07 0.21 0.00 7 6 -0.08 0.01 0.00 0.08 -0.07 0.00 0.05 0.00 0.00 8 6 0.08 0.01 0.00 0.08 0.07 0.00 0.05 0.00 0.00 9 1 0.01 -0.16 0.00 -0.46 -0.03 0.00 -0.08 -0.12 0.00 10 1 -0.17 -0.50 0.00 -0.16 -0.14 0.00 -0.15 -0.11 0.00 11 1 0.17 -0.50 0.00 -0.16 0.14 0.00 -0.15 0.11 0.00 12 1 -0.01 -0.16 0.00 -0.46 0.03 0.00 -0.08 0.12 0.00 13 1 0.05 0.03 -0.01 0.13 -0.02 0.02 -0.09 -0.02 -0.02 14 1 -0.05 0.03 0.01 0.13 0.02 0.02 -0.09 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.03 0.01 0.13 -0.02 -0.02 -0.09 -0.02 0.02 19 1 -0.05 0.03 -0.01 0.13 0.02 -0.02 -0.09 0.02 0.02 43 44 45 A A A Frequencies -- 1660.0081 2657.8711 2659.1748 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4277 4.5120 4.5218 IR Inten -- 2.6594 0.0004 326.2644 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 8 6 0.05 0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 9 1 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.02 -0.03 -0.07 0.32 0.38 -0.07 0.32 0.38 14 1 -0.03 0.02 0.03 0.07 0.32 -0.38 -0.07 -0.32 0.38 15 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.02 0.03 0.07 -0.32 0.38 0.07 -0.32 0.38 19 1 -0.03 0.02 -0.03 -0.07 -0.32 -0.38 0.07 0.32 0.38 46 47 48 A A A Frequencies -- 2740.0805 2745.4390 2747.2005 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 266.3805 24.1865 4.3544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 8 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 9 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 10 1 0.06 -0.03 0.00 0.02 -0.01 0.00 0.55 -0.32 0.00 11 1 -0.06 -0.03 0.00 0.02 0.01 0.00 -0.55 -0.32 0.00 12 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 0.28 0.00 13 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 -0.01 0.05 0.06 14 1 -0.06 -0.29 0.39 0.06 0.29 -0.38 0.01 0.05 -0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 -0.29 0.39 0.06 -0.29 0.38 -0.01 0.05 -0.06 19 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 0.01 0.05 0.06 49 50 51 A A A Frequencies -- 2753.8325 2758.3000 2767.5531 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.7029 331.1397 81.6014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 -0.04 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 5 6 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 10 1 0.45 -0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 0.00 11 1 0.45 0.26 0.00 0.25 0.15 0.00 -0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 0.01 -0.05 -0.06 -0.01 0.04 0.05 0.01 -0.06 -0.08 14 1 0.01 0.05 -0.06 0.01 0.04 -0.05 0.01 0.06 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.05 0.06 -0.01 0.04 -0.05 0.01 -0.06 0.08 19 1 0.01 0.05 0.06 0.01 0.04 0.05 0.01 0.06 0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.036822670.392223007.97357 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52752 0.67583 0.59999 Zero-point vibrational energy 357595.8 (Joules/Mol) 85.46745 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.22 183.94 331.52 378.98 429.81 (Kelvin) 430.60 467.50 581.25 647.48 654.59 713.45 770.01 844.48 917.87 1146.05 1148.01 1186.41 1223.04 1258.39 1273.41 1295.17 1313.93 1376.16 1415.22 1479.70 1490.66 1514.17 1548.54 1635.78 1649.48 1705.98 1732.61 1739.64 1754.21 1773.20 1793.37 1807.24 1854.04 1977.36 2155.81 2185.82 2362.54 2388.38 3824.08 3825.95 3942.36 3950.07 3952.60 3962.15 3968.57 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.336 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176795D-46 -46.752530 -107.651678 Total V=0 0.786093D+16 15.895474 36.600681 Vib (Bot) 0.240893D-60 -60.618175 -139.578506 Vib (Bot) 1 0.400701D+01 0.602821 1.388046 Vib (Bot) 2 0.159552D+01 0.202902 0.467199 Vib (Bot) 3 0.854622D+00 -0.068226 -0.157096 Vib (Bot) 4 0.736146D+00 -0.133036 -0.306327 Vib (Bot) 5 0.637059D+00 -0.195820 -0.450893 Vib (Bot) 6 0.635691D+00 -0.196754 -0.453043 Vib (Bot) 7 0.576821D+00 -0.238959 -0.550224 Vib (Bot) 8 0.439897D+00 -0.356649 -0.821215 Vib (Bot) 9 0.381060D+00 -0.419006 -0.964798 Vib (Bot) 10 0.375402D+00 -0.425503 -0.979757 Vib (Bot) 11 0.332656D+00 -0.478005 -1.100647 Vib (Bot) 12 0.297383D+00 -0.526684 -1.212735 Vib (Bot) 13 0.257810D+00 -0.588700 -1.355532 Vib (V=0) 0.107110D+03 2.029828 4.673852 Vib (V=0) 1 0.453809D+01 0.656873 1.512506 Vib (V=0) 2 0.217203D+01 0.336865 0.775661 Vib (V=0) 3 0.149014D+01 0.173227 0.398871 Vib (V=0) 4 0.138989D+01 0.142982 0.329227 Vib (V=0) 5 0.130984D+01 0.117219 0.269907 Vib (V=0) 6 0.130877D+01 0.116862 0.269085 Vib (V=0) 7 0.126336D+01 0.101528 0.233777 Vib (V=0) 8 0.116597D+01 0.066686 0.153549 Vib (V=0) 9 0.112865D+01 0.052561 0.121027 Vib (V=0) 10 0.112524D+01 0.051246 0.117998 Vib (V=0) 11 0.110055D+01 0.041610 0.095810 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857297D+06 5.933131 13.661540 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001238 0.000000188 -0.000001918 2 6 -0.000001239 -0.000000197 -0.000001918 3 6 0.000004726 -0.000000084 0.000000159 4 6 -0.000003559 -0.000004546 -0.000005036 5 6 -0.000003547 0.000004529 -0.000005008 6 6 0.000004728 0.000000095 0.000000153 7 6 -0.000000579 -0.000001507 -0.000010116 8 6 -0.000000569 0.000001517 -0.000010114 9 1 -0.000000350 0.000000361 -0.000000814 10 1 -0.000000271 0.000000512 0.000003371 11 1 -0.000000266 -0.000000510 0.000003367 12 1 -0.000000355 -0.000000356 -0.000000815 13 1 -0.000008142 0.000006218 0.000009735 14 1 -0.000008141 -0.000006218 0.000009743 15 16 -0.000007324 -0.000000004 -0.000146832 16 8 -0.000031592 0.000000001 0.000070733 17 8 0.000039868 -0.000000002 0.000071193 18 1 0.000008923 -0.000005562 0.000007061 19 1 0.000008924 0.000005564 0.000007055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146832 RMS 0.000024921 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081172 RMS 0.000011105 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07698 0.07738 Eigenvalues --- 0.08942 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22425 0.24284 0.25033 Eigenvalues --- 0.25134 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28309 0.28531 0.36961 0.39097 0.46345 Eigenvalues --- 0.46736 0.51631 0.52343 0.53748 0.54470 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 64.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007862 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 0.00000 0.00000 0.00000 2.68187 R2 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00001 0.00001 2.63767 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R14 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R15 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R16 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R17 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R18 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R19 2.73319 0.00008 0.00000 0.00018 0.00018 2.73338 R20 2.73357 -0.00008 0.00000 -0.00019 -0.00019 2.73338 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A8 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A9 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A12 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A15 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A17 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A18 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A19 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A20 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A21 1.94739 0.00000 0.00000 -0.00007 -0.00007 1.94732 A22 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A24 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A25 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A26 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A27 1.94739 0.00000 0.00000 -0.00007 -0.00007 1.94732 A28 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A29 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A30 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A31 1.72158 0.00000 0.00000 0.00000 0.00000 1.72158 A32 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A33 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A34 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A35 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A36 2.07465 0.00000 0.00000 -0.00003 -0.00003 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14154 0.00000 0.00000 0.00006 0.00006 3.14159 D3 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D7 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D8 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D9 2.12966 0.00000 0.00000 -0.00008 -0.00008 2.12959 D10 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D11 -2.12951 0.00000 0.00000 -0.00007 -0.00007 -2.12959 D12 -1.01187 0.00000 0.00000 -0.00013 -0.00013 -1.01201 D13 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D14 1.01214 0.00000 0.00000 -0.00013 -0.00013 1.01201 D15 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D16 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D17 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D18 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D19 -2.12966 0.00000 0.00000 0.00008 0.00008 -2.12959 D20 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D21 2.12951 0.00000 0.00000 0.00007 0.00007 2.12959 D22 1.01187 0.00000 0.00000 0.00013 0.00013 1.01201 D23 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D24 -1.01214 0.00000 0.00000 0.00013 0.00013 -1.01201 D25 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D26 -3.14149 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D27 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D28 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14159 D31 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D34 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D35 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D36 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D37 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D38 1.99206 0.00000 0.00000 -0.00016 -0.00016 1.99189 D39 -1.99171 0.00000 0.00000 -0.00019 -0.00019 -1.99189 D40 -2.12169 0.00000 0.00000 -0.00005 -0.00005 -2.12175 D41 -0.12967 0.00000 0.00000 -0.00018 -0.00018 -0.12985 D42 2.16975 0.00000 0.00000 -0.00021 -0.00021 2.16954 D43 2.12180 0.00000 0.00000 -0.00005 -0.00005 2.12175 D44 -2.16936 0.00000 0.00000 -0.00018 -0.00018 -2.16954 D45 0.13006 0.00000 0.00000 -0.00020 -0.00020 0.12985 D46 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D47 -1.99206 0.00000 0.00000 0.00016 0.00016 -1.99189 D48 1.99171 0.00000 0.00000 0.00019 0.00019 1.99189 D49 2.12169 0.00000 0.00000 0.00005 0.00005 2.12175 D50 0.12967 0.00000 0.00000 0.00018 0.00018 0.12985 D51 -2.16975 0.00000 0.00000 0.00021 0.00021 -2.16954 D52 -2.12180 0.00000 0.00000 0.00005 0.00005 -2.12175 D53 2.16936 0.00000 0.00000 0.00018 0.00018 2.16954 D54 -0.13006 0.00000 0.00000 0.00020 0.00020 -0.12985 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000305 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-2.255864D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1099 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,18) 1.11 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,19) 1.11 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4463 -DE/DX = 0.0001 ! ! R20 R(15,17) 1.4465 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4122 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1874 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5692 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2566 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.5769 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2717 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0913 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2587 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5692 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2566 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5769 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2717 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0913 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2587 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.364 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3527 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.364 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3527 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9968 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0032 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9987 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0023 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0206 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0014 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0121 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.976 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 180.0019 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.9912 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -180.0013 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.9977 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0207 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0014 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0121 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.976 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -180.0019 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.9912 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -179.9944 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 180.0013 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0058 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 180.0045 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.9955 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -180.0013 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 179.9944 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.0058 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.002 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1365 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1163 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5641 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.4295 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.3176 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.5701 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -124.2954 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 7.4518 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -0.002 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1365 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.1163 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5641 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4295 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.3176 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.5701 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 124.2954 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) -7.4518 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C8H8O2S1|QL2415|21-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.7123448257,0.0375428712,0.0233621089|C,-0 .7123531237,-1.3816449451,0.0233894853|C,0.4888283841,-2.0810268321,-0 .0718467706|C,1.6937465129,-1.3699619086,-0.1674312086|C,1.6937546444, 0.0258244033,-0.167458313|C,0.4888448271,0.7369070562,-0.0719012525|C, -2.0543268925,0.677463684,0.1298401549|C,-2.0543427101,-2.0215459459,0 .1298921197|H,0.4941408577,-3.1694416009,-0.072225922|H,2.6343082101,- 1.9145761511,-0.2420978803|H,2.6343226827,0.5704247802,-0.242146092|H, 0.4941700371,1.8253217405,-0.0723224614|H,-2.1182336363,1.346939205,1. 0127924421|H,-2.1182573344,-2.6909867347,1.0128701548|S,-3.210658307,- 0.6720325801,0.2215806518|O,-3.8456030932,-0.6720038429,1.5211012933|O ,-4.0422396846,-0.6720504621,-0.9620377403|H,-2.2568951028,1.346855582 5,-0.7320702741|H,-2.2569187457,-2.6909686928,-0.7319924961||Version=E M64W-G09RevD.01|State=1-A|HF=-0.1016452|RMSD=6.926e-010|RMSF=2.492e-00 5|ZeroPoint=0.1362011|Thermal=0.1452333|Dipole=2.1893875,-0.0000162,-0 .1728207|DipoleDeriv=0.2562077,-0.1474653,-0.0131343,-0.4814739,0.0575 885,0.0381943,-0.0131198,0.0117004,0.0915513,0.256215,0.1474625,-0.013 1404,0.4814711,0.0575792,-0.0381928,-0.0131385,-0.0116989,0.0915532,-0 .1295879,-0.0479936,-0.0044061,0.0036647,-0.2557533,-0.0002887,-0.0044 045,0.0038073,-0.1848652,-0.261993,0.0665536,0.0086368,-0.0119978,-0.1 463229,0.0009455,0.0086314,-0.005267,-0.1537747,-0.2619937,-0.0665519, 0.0086394,0.0119995,-0.146322,-0.0009458,0.008631,0.0052666,-0.1537749 ,-0.1295874,0.047992,-0.0044079,-0.0036663,-0.255754,0.0002915,-0.0044 044,-0.0038046,-0.184865,-1.3185778,-0.0186384,0.0249817,0.1575364,-1. 134626,-0.0125479,0.025022,0.0014969,-1.0044913,-1.3185794,0.0186416,0 .0249812,-0.1575333,-1.134624,0.0125526,0.025028,-0.0014922,-1.0044917 ,0.0879522,-0.0093702,0.0058528,-0.0347266,0.314201,0.0027488,0.005849 9,0.0007387,0.1612755,0.273465,-0.1026427,-0.009376,-0.1120076,0.14148 74,0.0088861,-0.0093776,0.0081441,0.1560021,0.2734675,0.1026408,-0.009 3801,0.1120057,0.1414842,-0.0088854,-0.0093821,-0.0081435,0.1560028,0. 0879528,0.009373,0.0058524,0.0347295,0.3142004,-0.0027547,0.0058486,-0 .0007447,0.1612757,0.2117305,-0.0454161,-0.0120128,-0.0460967,0.312725 5,0.0358411,0.0171716,0.0948705,0.2910096,0.2117316,0.0454168,-0.01201 49,0.0460986,0.3127194,-0.0358418,0.0171688,-0.0948715,0.2910147,4.203 73,-0.0000098,-0.0604352,-0.0000098,2.7340011,0.0000141,-0.0604585,0.0 000141,3.4467609,-1.3789468,0.0000061,0.1903333,0.0000122,-0.9689459,- 0.0000099,0.5097091,-0.0000118,-1.424988,-1.4889124,-0.0000004,-0.1800 139,-0.0000066,-0.9690255,-0.0000056,-0.4994344,-0.0000037,-1.3149243, 0.2129399,-0.0598381,0.0245166,-0.0511699,0.3127435,-0.0281295,-0.0046 765,-0.0865605,0.2898643,0.2129412,0.0598402,0.0245146,0.0511709,0.312 7466,0.0281283,-0.0046775,0.0865597,0.2898599|Polar=112.4090336,-0.000 2417,89.451453,-5.5491764,-0.0008694,42.8727277|HyperPolar=216.6034926 ,-0.0014033,-3.4733531,0.0000761,-4.5213964,0.0016185,0.2936308,79.648 4848,-0.0008429,-18.9008642|PG=C01 [X(C8H8O2S1)]|NImag=0||0.72894270,0 .02634031,0.62876933,-0.04548176,-0.00208865,0.15918701,-0.07897894,-0 .05941528,0.00120361,0.72894204,0.05941307,-0.27122993,-0.00470822,-0. 02634324,0.62877009,0.00120137,0.00471620,-0.06390697,-0.04548068,0.00 207106,0.15918685,0.04975497,0.13479410,-0.00360390,-0.26565914,0.0443 5513,0.01608869,0.65471751,0.02848664,-0.04184165,-0.00225813,0.172402 59,-0.15986732,-0.01366953,-0.00866809,0.61674044,-0.00360186,-0.01069 013,0.00464034,0.01608651,-0.00351286,-0.06400710,-0.04078285,0.000670 94,0.14373511,-0.03440918,-0.04766051,0.00247574,-0.09367657,0.0532057 7,0.00781374,-0.25382708,-0.15949077,0.01502250,0.61161151,-0.04750986 ,-0.09016185,0.00376996,-0.05554029,0.10156568,0.00440382,-0.02810509, -0.15094968,0.00223068,0.01497314,0.64892686,0.00247539,0.00378200,-0. 00340437,0.00781622,-0.00422194,0.00423651,0.01501968,0.01265206,-0.06 566984,-0.03724985,-0.00119283,0.14508363,-0.09367654,-0.05320319,0.00 781575,-0.03440807,0.04765996,0.00247385,0.05247523,-0.02998363,-0.003 67816,-0.09701004,-0.06624934,0.00250547,0.61161120,0.05554287,0.10156 564,-0.00440768,0.04750930,-0.09016325,-0.00376663,-0.13794418,-0.0457 9812,0.01094249,0.06624678,-0.32498940,-0.00524975,-0.01497417,0.64892 731,0.00781413,0.00421808,0.00423651,0.00247350,-0.00377867,-0.0034040 8,-0.00367554,0.00237980,0.00639118,0.00250297,0.00525981,-0.06563857, -0.03724929,0.00117373,0.14508354,-0.26566168,-0.04435329,0.01609058,0 .04975306,-0.13479531,-0.00359866,-0.11442108,-0.00133427,0.00889527,0 .05247719,0.13794289,-0.00368090,-0.25382492,0.02810689,0.01501848,0.6 5471776,-0.17240074,-0.15986413,0.01367306,-0.02848785,-0.04183924,0.0 0225997,0.00133586,-0.00730514,-0.00010589,0.02998234,-0.04580059,-0.0 0237774,0.15949257,-0.15095245,-0.01264896,0.00866607,0.61674020,0.016 09323,0.00351638,-0.06400776,-0.00360064,0.01069197,0.00463984,0.00889 523,0.00010596,-0.00297858,-0.00367945,-0.01094042,0.00639170,0.015016 33,-0.00222757,-0.06566927,-0.04078324,-0.00068874,0.14373517,-0.20987 866,0.06835826,0.01189104,-0.01440498,0.02150655,0.00157865,0.00195331 ,0.00125713,0.00025224,-0.00077268,0.00053286,0.00007383,-0.00173380,- 0.00261285,0.00058296,-0.04594855,0.00680300,0.00401484,0.44782031,0.0 8037560,-0.08797532,-0.00637644,0.02727467,-0.03615363,-0.00216300,-0. 00103659,-0.00231373,0.00008224,0.00097784,0.00047007,-0.00007749,-0.0 0163867,-0.00056750,0.00012981,-0.00562459,0.00983431,0.00044598,-0.06 244901,0.43587891,0.01188912,-0.00542256,-0.06098359,0.00157862,-0.001 70541,0.00536932,0.00025242,-0.00009953,0.00511318,0.00007388,-0.00004 244,0.00015383,0.00058260,0.00020731,0.00556631,0.00401584,-0.00053988 ,0.00435412,-0.00406946,0.00498933,0.39655057,-0.01440555,-0.02150674, 0.00157950,-0.20988038,-0.06835636,0.01189374,-0.04594856,-0.00680219, 0.00401509,-0.00173375,0.00261289,0.00058286,-0.00077270,-0.00053284,0 .00007385,0.00195331,-0.00125717,0.00025228,0.00942447,-0.00375223,0.0 0015261,0.44782173,-0.02727486,-0.03615291,0.00216458,-0.08037370,-0.0 8797312,0.00637733,0.00562540,0.00983432,-0.00044624,0.00163871,-0.000 56756,-0.00012958,-0.00097783,0.00047010,0.00007748,0.00103655,-0.0023 1373,-0.00008196,0.00375184,-0.02432880,-0.00029720,0.06244871,0.43587 706,0.00157969,0.00170700,0.00536917,0.01189227,0.00542345,-0.06098405 ,0.00401562,0.00053962,0.00435412,0.00058253,-0.00020708,0.00556633,0. 00007392,0.00004243,0.00015383,0.00025238,0.00009981,0.00511318,0.0001 5247,0.00029857,0.01132090,-0.00407192,-0.00499080,0.39655096,-0.00221 516,0.00076695,0.00063225,-0.00698303,0.02975610,0.00103755,-0.0341885 8,0.00124081,-0.00060085,-0.00646019,-0.02856289,0.00095109,-0.0025710 1,-0.00110798,0.00061584,0.00015412,0.00006636,-0.00000770,-0.00034690 ,0.00039058,-0.00002025,-0.00018274,-0.00071396,-0.00017500,0.05367816 ,0.00153635,-0.00082366,-0.00012164,0.01586967,-0.02561581,-0.00125738 ,0.00112136,-0.21977394,-0.00008218,-0.01438447,-0.02661336,0.00114193 ,-0.00139099,-0.00031440,0.00011053,0.00000392,0.00062925,-0.00000029, -0.00061908,-0.00001491,0.00004907,-0.00080474,-0.00132512,0.00006373, -0.00164132,0.27292213,0.00063211,-0.00006097,0.00570770,0.00103771,-0 .00235854,0.00602922,-0.00060012,-0.00009132,-0.04171699,0.00095017,0. 00226594,0.00544600,0.00061581,0.00008834,0.00514405,-0.00000735,-0.00 000535,0.00005763,-0.00002028,-0.00003097,-0.00060079,-0.00017509,0.00 005657,-0.00237569,-0.00238759,0.00012084,0.02376378,0.00017649,0.0004 0899,0.00001336,-0.00199548,-0.00210897,0.00057924,-0.04053757,0.00444 723,0.00365040,-0.17194728,0.08007058,0.01033879,-0.00278670,0.0121508 3,0.00066303,0.00008509,-0.00022251,0.00042378,0.00069843,-0.00033797, -0.00012922,-0.00006006,0.00057575,-0.00003083,-0.00030876,-0.00056582 ,-0.00006844,0.21648765,-0.00012105,-0.00008327,0.00000962,-0.00103391 ,-0.00083887,0.00008191,-0.00997388,0.00679884,0.00079130,0.07998906,- 0.08031743,-0.00634954,0.02658324,-0.03085512,-0.00210918,-0.00034619, -0.00313123,0.00002749,-0.00035115,0.00025047,0.00002785,-0.00071684,0 .00003655,0.00005681,-0.00087428,0.00052201,0.00006939,-0.09419533,0.1 0859498,0.00001363,-0.00003196,0.00034394,0.00057922,0.00016693,0.0052 5729,0.00364961,-0.00035334,0.00517855,0.01033972,-0.00635549,-0.04252 857,0.00066321,-0.00096450,0.00551587,0.00042308,0.00001798,0.00538995 ,-0.00012918,0.00002681,-0.00091999,-0.00003078,-0.00004572,-0.0004456 4,-0.00006837,0.00004483,-0.00116607,-0.01531580,0.00747682,0.02474256 ,-0.00199544,0.00210900,0.00057916,0.00017648,-0.00040899,0.00001337,0 .00008510,0.00022249,0.00042377,-0.00278715,-0.01215113,0.00066353,-0. 17194915,-0.08006911,0.01034197,-0.04053751,-0.00444654,0.00365057,-0. 00006005,-0.00057575,-0.00003081,0.00069844,0.00033796,-0.00012923,0.0 0007157,-0.00013392,-0.00003185,0.00092830,0.00014098,-0.00017647,0.21 648985,0.00103395,-0.00083892,-0.00008169,0.00012104,-0.00008326,-0.00 000961,0.00034617,-0.00313124,-0.00002717,-0.02658354,-0.03085455,0.00 211058,-0.07998760,-0.08031507,0.00635088,0.00997457,0.00679876,-0.000 79141,0.00071684,0.00003654,-0.00005683,0.00035114,0.00025046,-0.00002 789,-0.00042017,-0.00024930,0.00003332,-0.00014100,-0.00074819,0.00001 115,0.09419348,0.10859221,0.00057918,-0.00016670,0.00525730,0.00001363 ,0.00003198,0.00034394,0.00042307,-0.00001766,0.00538995,0.00066425,0. 00096590,0.00551575,0.01034290,0.00635684,-0.04252906,0.00364923,0.000 35324,0.00517857,-0.00003080,0.00004570,-0.00044564,-0.00012919,-0.000 02685,-0.00091999,-0.00003185,0.00001062,-0.00032733,-0.00017647,-0.00 001116,-0.00128111,-0.01531955,-0.00747989,0.02474314,-0.00698356,-0.0 2975628,0.00103872,-0.00221519,-0.00076691,0.00063228,0.00015412,-0.00 006636,-0.00000769,-0.00257098,0.00110803,0.00061580,-0.00645968,0.028 56270,0.00094997,-0.03418860,-0.00124300,-0.00060080,-0.00018272,0.000 71394,-0.00017503,-0.00034690,-0.00039058,-0.00002024,0.00000316,-0.00 000165,-0.00006931,0.00007157,0.00042016,-0.00003186,-0.00030875,0.000 87428,-0.00006840,0.05367819,-0.01586985,-0.02561514,0.00125860,-0.001 53631,-0.00082363,0.00012188,-0.00000392,0.00062925,0.00000027,0.00139 104,-0.00031444,-0.00011033,0.01438427,-0.02661400,-0.00114070,-0.0011 2355,-0.21977391,0.00008907,0.00080472,-0.00132515,-0.00006377,0.00061 909,-0.00001491,-0.00004909,0.00000165,-0.00025416,-0.00000012,0.00013 391,-0.00024931,-0.00001062,0.00056582,0.00052199,-0.00004490,0.001643 79,0.27292208,0.00103835,0.00235975,0.00602908,0.00063217,0.00006122,0 .00570769,-0.00000734,0.00000533,0.00005763,0.00061575,-0.00008814,0.0 0514406,0.00094958,-0.00226471,0.00544613,-0.00060007,0.00009821,-0.04 171700,-0.00017512,-0.00005661,-0.00237569,-0.00002031,0.00003094,-0.0 0060079,-0.00006931,0.00000010,-0.00086535,-0.00003185,-0.00003332,-0. 00032733,-0.00006847,-0.00006945,-0.00116607,-0.00238766,-0.00013044,0 .02376379,-0.00974657,0.01939824,0.01978716,-0.00129366,0.00074039,0.0 0002176,-0.00024931,0.00015583,-0.00067346,0.00011560,0.00014036,-0.00 001428,0.00019582,-0.00025064,-0.00057362,-0.00118828,0.00021036,0.000 15165,-0.03616092,0.00393105,0.00745603,-0.00073008,-0.00102818,0.0008 1728,-0.00002827,0.00009226,0.00005000,-0.00004183,0.00002236,0.000103 34,-0.00003148,-0.00004391,0.00005908,-0.00040857,-0.00003184,0.000440 80,0.04484978,0.01529849,-0.01134173,-0.01334797,0.00030755,-0.0004399 3,-0.00014291,0.00009473,-0.00006489,0.00022324,-0.00023177,0.00005913 ,0.00003189,0.00004742,-0.00016864,0.00031377,-0.00031331,-0.00030627, -0.00025990,0.00542590,-0.09603150,-0.08580302,0.00030016,0.00022804,0 .00106870,-0.00000146,-0.00005181,-0.00003819,0.00011685,-0.00007040,- 0.00005805,0.00006472,0.00007716,-0.00001202,-0.00027016,0.00049445,-0 .00002528,-0.00817823,0.12342011,0.01092003,-0.01038806,-0.00387921,-0 .00023453,0.00016969,0.00002498,0.00004693,0.00013276,-0.00002772,-0.0 0005848,0.00002677,-0.00002291,-0.00012885,-0.00012159,0.00001339,-0.0 0004779,0.00022676,-0.00012520,0.00853292,-0.08665675,-0.14788439,-0.0 0032272,0.00157708,-0.00093803,-0.00001567,-0.00004616,0.00004408,0.00 004911,-0.00002462,0.00001385,0.00003173,0.00006645,0.00003953,0.00021 303,0.00010443,0.00017982,-0.01245240,0.11017191,0.17304287,-0.0012936 7,-0.00074038,0.00002179,-0.00974698,-0.01939750,0.01978806,-0.0011882 8,-0.00021035,0.00015166,0.00019582,0.00025061,-0.00057363,0.00011560, -0.00014036,-0.00001427,-0.00024931,-0.00015585,-0.00067346,-0.0007300 7,0.00102822,0.00081723,-0.03616103,-0.00393146,0.00745719,-0.00040856 ,0.00003187,0.00044080,-0.00003148,0.00004391,0.00005908,-0.00004183,- 0.00002236,0.00010334,-0.00002827,-0.00009226,0.00005000,0.00009744,0. 00001248,-0.00001985,0.04484997,-0.00030755,-0.00043992,0.00014292,-0. 01529808,-0.01134041,0.01334802,0.00031332,-0.00030627,0.00025990,-0.0 0004743,-0.00016865,-0.00031375,0.00023177,0.00005912,-0.00003189,-0.0 0009472,-0.00006490,-0.00022323,-0.00030017,0.00022793,-0.00106876,-0. 00542627,-0.09602475,0.08580094,0.00027018,0.00049444,0.00002527,-0.00 006472,0.00007716,0.00001202,-0.00011685,-0.00007039,0.00005805,0.0000 0146,-0.00005181,0.00003819,-0.00001249,-0.00020589,0.00004995,0.00817 867,0.12341144,-0.00023452,-0.00016967,0.00002498,0.01092074,0.0103882 1,-0.00388012,-0.00004780,-0.00022675,-0.00012520,-0.00012885,0.000121 60,0.00001340,-0.00005849,-0.00002677,-0.00002291,0.00004693,-0.000132 76,-0.00002770,-0.00032273,-0.00157712,-0.00093792,0.00853415,0.086654 66,-0.14789103,0.00021302,-0.00010444,0.00017982,0.00003173,-0.0000664 5,0.00003954,0.00004912,0.00002463,0.00001385,-0.00001567,0.00004617,0 .00004408,-0.00001985,-0.00004994,0.00024481,-0.01245401,-0.11016986,0 .17305135,-0.04656867,-0.01283766,0.00415336,-0.04656824,0.01283852,0. 00415284,-0.00124885,-0.00205268,0.00006043,0.00129818,0.00015000,-0.0 0013368,0.00129817,-0.00015003,-0.00013367,-0.00124878,0.00205265,0.00 006035,-0.08675097,-0.02924404,0.00058557,-0.08675035,0.02924381,0.000 58442,0.00022282,0.00160401,0.00004117,-0.00134118,0.00079391,0.000128 42,-0.00134119,-0.00079389,0.00012845,0.00022279,-0.00160400,0.0000412 4,0.00199025,-0.01504492,-0.00726719,0.00199063,0.01504436,-0.00726763 ,0.56721916,-0.02393232,0.01296151,0.00189722,0.02393318,0.01296097,-0 .00189756,-0.00428104,-0.00350773,0.00033940,0.00046196,-0.00041826,-0 .00003641,-0.00046199,-0.00041825,0.00003641,0.00428102,-0.00350783,-0 .00033928,-0.02365098,-0.10820039,0.00187158,0.02365075,-0.10820117,-0 .00187048,0.00094894,0.00021649,-0.00007526,-0.00054629,0.00006487,0.0 0004330,0.00054631,0.00006488,-0.00004330,-0.00094894,0.00021653,0.000 07528,-0.01705494,-0.02221718,-0.01150213,0.01705414,-0.02221643,0.011 50334,-0.00000061,0.40228933,0.00415363,0.00102009,0.00544294,0.004152 70,-0.00102042,0.00544306,0.00006056,0.00016311,-0.00049529,-0.0001336 0,-0.00001200,-0.00037616,-0.00013358,0.00001201,-0.00037616,0.0000604 0,-0.00016300,-0.00049527,0.00058936,0.00231813,-0.07937741,0.00058842 ,-0.00231703,-0.07937725,0.00004110,-0.00012718,0.00073860,0.00012844, -0.00006294,0.00026770,0.00012842,0.00006295,0.00026770,0.00004114,0.0 0012720,0.00073859,-0.01333287,-0.01762393,0.00697226,-0.01333332,0.01 762521,0.00697114,0.01838110,0.00000755,0.80062313,0.00115036,-0.00122 905,-0.00029225,0.00115035,0.00122900,-0.00029230,-0.00024098,0.000219 04,0.00005684,-0.00042926,-0.00001445,0.00006883,-0.00042926,0.0000144 6,0.00006883,-0.00024099,-0.00021903,0.00005685,-0.00783040,-0.0137031 3,0.01866164,-0.00783003,0.01370397,0.01866092,0.00003627,-0.00040696, -0.00007445,0.00033573,-0.00021639,-0.00004853,0.00033573,0.00021639,- 0.00004854,0.00003628,0.00040696,-0.00007446,-0.00035113,0.00206110,0. 00034111,-0.00035118,-0.00206107,0.00034120,-0.13101169,0.00000331,0.1 4958081,0.13390722,0.00126397,-0.00257726,0.00002973,-0.00126407,-0.00 257735,-0.00002964,0.00084924,0.00061532,-0.00007164,-0.00011749,0.000 12050,0.00001016,0.00011752,0.00012050,-0.00001017,-0.00084921,0.00061 533,0.00007163,-0.01778635,0.00299489,0.01649528,0.01778706,0.00299349 ,-0.01649554,-0.00019038,-0.00009534,0.00005755,0.00011016,-0.00002831 ,-0.00000410,-0.00011017,-0.00002832,0.00000410,0.00019037,-0.00009536 ,-0.00005756,0.00224644,0.00088681,-0.00058187,-0.00224639,0.00088690, 0.00058169,0.00000318,-0.05779914,-0.00000675,-0.00000390,0.04021900,- 0.00154801,0.00218186,-0.00026109,-0.00154799,-0.00218175,-0.00026100, 0.00046290,0.00001900,0.00017819,0.00044853,-0.00002515,0.00007176,0.0 0044853,0.00002515,0.00007176,0.00046293,-0.00001902,0.00017819,0.0150 5462,0.01026265,0.00178072,0.01505381,-0.01026287,0.00178175,-0.000078 58,0.00034909,-0.00017730,-0.00027184,0.00019669,-0.00006422,-0.000271 84,-0.00019669,-0.00006421,-0.00007859,-0.00034909,-0.00017728,0.00101 784,-0.00041928,-0.00374785,0.00101793,0.00041909,-0.00374788,0.142778 72,-0.00000671,-0.36281676,-0.17431385,0.00000800,0.40296122,0.0014013 2,-0.00155639,0.00002713,0.00140132,0.00155634,0.00002707,-0.00031122, 0.00021341,0.00002127,-0.00049722,-0.00001033,0.00002196,-0.00049722,0 .00001034,0.00002196,-0.00031123,-0.00021340,0.00002128,-0.01283443,-0 .01515104,-0.01633144,-0.01283401,0.01515060,-0.01633186,0.00005475,-0 .00045682,0.00003747,0.00037561,-0.00024465,-0.00002166,0.00037561,0.0 0024464,-0.00002167,0.00005475,0.00045682,0.00003745,-0.00167687,0.000 25890,0.00145941,-0.00167688,-0.00025883,0.00145941,-0.18207817,-0.000 00270,-0.17816606,0.01570678,0.00000004,0.00211452,0.19464721,0.001244 36,-0.00257675,-0.00022816,-0.00124436,-0.00257667,0.00022824,0.000849 85,0.00061523,-0.00006308,-0.00011771,0.00012055,0.00000840,0.00011770 ,0.00012054,-0.00000840,-0.00084986,0.00061525,0.00006307,-0.02016296, 0.00299223,-0.01348997,0.02016266,0.00299264,0.01349031,-0.00019707,-0 .00009536,-0.00002685,0.00010945,-0.00002833,-0.00001330,-0.00010944,- 0.00002833,0.00001330,0.00019707,-0.00009536,0.00002684,0.00023966,-0. 00061185,0.00118417,-0.00023961,-0.00061196,-0.00118415,-0.00000257,-0 .05784520,-0.00000383,-0.00000021,0.01497182,-0.00000101,0.00000308,0. 04026883,0.00128213,-0.00196149,-0.00051235,0.00128220,0.00196155,-0.0 0051244,-0.00038489,-0.00005340,0.00024874,-0.00035779,0.00002714,0.00 013986,-0.00035780,-0.00002713,0.00013986,-0.00038486,0.00005339,0.000 24874,-0.01272447,-0.00797796,0.00678317,-0.01272515,0.00797826,0.0067 8234,0.00004156,-0.00028064,-0.00019583,0.00020165,-0.00016017,-0.0001 0416,0.00020166,0.00016016,-0.00010416,0.00004155,0.00028064,-0.000195 84,0.00075114,0.00174591,0.00038861,0.00075113,-0.00174588,0.00038872, -0.17135937,-0.00000387,-0.31143163,-0.01052574,-0.00000094,-0.0370675 0,0.20729435,0.00000459,0.34191117,-0.01438279,0.02078761,-0.01810943, -0.00122780,0.00070390,0.00017815,-0.00014602,0.00013303,0.00069236,0. 00012347,0.00013409,-0.00000910,0.00030037,-0.00022810,0.00052794,-0.0 0117626,0.00017186,0.00001673,-0.04144746,0.01755879,-0.02447182,-0.00 081229,-0.00126427,-0.00083775,-0.00003181,0.00009838,-0.00003789,-0.0 0006423,0.00002599,-0.00009089,-0.00004388,-0.00005383,-0.00004577,-0. 00049536,-0.00004788,-0.00033288,0.00458708,0.00008692,-0.00104499,0.0 0007147,0.00003532,-0.00000155,0.00532569,-0.01502600,0.01359760,-0.00 196992,0.00005049,-0.00037552,-0.00064794,0.00231017,-0.00151326,0.051 93080,0.01720506,-0.01133552,0.01076559,0.00032613,-0.00043984,0.00009 259,0.00005843,-0.00006492,-0.00023533,-0.00023394,0.00005903,0.000004 98,-0.00000266,-0.00016851,-0.00031721,-0.00026864,-0.00030633,0.00030 589,0.01890535,-0.09600202,0.08384595,0.00012779,0.00022813,-0.0011028 7,0.00000458,-0.00005181,0.00003794,0.00012453,-0.00007039,0.00003891, 0.00006581,0.00007715,0.00000165,-0.00026277,0.00049437,0.00006753,-0. 00059633,0.00642733,-0.00428639,-0.00001934,-0.00008259,0.00010253,-0. 01207982,-0.02222157,0.01978057,-0.00001884,-0.00061176,-0.00176591,0. 00210094,0.00088637,0.00008945,-0.02545651,0.12338917,-0.00924089,0.00 719417,0.00075870,0.00043502,-0.00028458,-0.00004107,-0.00002813,-0.00 015576,-0.00013088,0.00003518,-0.00004852,-0.00003080,0.00008299,0.000 15955,-0.00009159,0.00021609,-0.00025700,-0.00013556,-0.02555345,0.084 92211,-0.14261245,0.00030228,-0.00139490,-0.00085583,0.00002780,0.0000 3105,0.00004764,-0.00003667,0.00002080,0.00003623,-0.00001843,-0.00005 870,0.00005192,-0.00010506,-0.00009813,0.00026701,-0.00357865,0.004323 67,-0.02433032,-0.00001126,0.00009821,-0.00000865,0.00753356,0.0140552 6,0.00363909,-0.00108365,-0.00120723,0.00068126,-0.00083537,0.00022114 ,-0.00345329,0.03181645,-0.10747363,0.16597360,-0.00122781,-0.00070389 ,0.00017818,-0.01438323,-0.02078827,-0.01810876,-0.00117625,-0.0001718 4,0.00001674,0.00030037,0.00022811,0.00052793,0.00012347,-0.00013409,- 0.00000909,-0.00014602,-0.00013300,0.00069237,-0.00081228,0.00126425,- 0.00083778,-0.04144788,-0.01756038,-0.02447213,-0.00049536,0.00004788, -0.00033288,-0.00004388,0.00005383,-0.00004577,-0.00006423,-0.00002599 ,-0.00009089,-0.00003181,-0.00009839,-0.00003788,0.00007147,-0.0000353 2,-0.00000155,0.00458709,-0.00008694,-0.00104494,0.00532600,0.01502620 ,0.01359679,-0.00196992,-0.00005049,-0.00037550,-0.00064799,-0.0023102 1,-0.00151318,0.00010734,0.00002020,0.00004185,0.05193139,-0.00032611, -0.00043982,-0.00009258,-0.01720538,-0.01133577,-0.01076491,0.00026866 ,-0.00030633,-0.00030588,0.00000265,-0.00016851,0.00031721,0.00023394, 0.00005903,-0.00000499,-0.00005843,-0.00006491,0.00023532,-0.00012776, 0.00022821,0.00110284,-0.01890697,-0.09600810,-0.08384746,0.00026278,0 .00049437,-0.00006753,-0.00006581,0.00007715,-0.00000165,-0.00012454,- 0.00007039,-0.00003890,-0.00000458,-0.00005181,-0.00003793,0.00001934, -0.00008260,-0.00010253,0.00059622,0.00642732,0.00428521,0.01207978,-0 .02222319,-0.01977974,0.00001882,-0.00061165,0.00176596,-0.00210095,0. 00088641,-0.00008960,-0.00002021,-0.00020594,-0.00004735,0.02545857,0. 12339686,0.00043504,0.00028459,-0.00004108,-0.00924031,-0.00719360,0.0 0075939,0.00021608,0.00025700,-0.00013556,0.00008299,-0.00015954,-0.00 009159,0.00003518,0.00004852,-0.00003080,-0.00002813,0.00015576,-0.000 13090,0.00030230,0.00139485,-0.00085593,-0.02555372,-0.08492362,-0.142 60595,-0.00010507,0.00009812,0.00026701,-0.00001842,0.00005870,0.00005 192,-0.00003667,-0.00002080,0.00003623,0.00002780,-0.00003105,0.000047 64,-0.00001126,-0.00009820,-0.00000864,-0.00357872,-0.00432481,-0.0243 3032,0.00753293,-0.01405435,0.00364040,-0.00108363,0.00120729,0.000681 15,-0.00083529,-0.00022130,-0.00345328,0.00004185,0.00004736,0.0002349 5,0.03181672,0.10747490,0.16596532||0.00000124,-0.00000019,0.00000192, 0.00000124,0.00000020,0.00000192,-0.00000473,0.00000008,-0.00000016,0. 00000356,0.00000455,0.00000504,0.00000355,-0.00000453,0.00000501,-0.00 000473,-0.00000010,-0.00000015,0.00000058,0.00000151,0.00001012,0.0000 0057,-0.00000152,0.00001011,0.00000035,-0.00000036,0.00000081,0.000000 27,-0.00000051,-0.00000337,0.00000027,0.00000051,-0.00000337,0.0000003 5,0.00000036,0.00000081,0.00000814,-0.00000622,-0.00000974,0.00000814, 0.00000622,-0.00000974,0.00000732,0.,0.00014683,0.00003159,0.,-0.00007 073,-0.00003987,0.,-0.00007119,-0.00000892,0.00000556,-0.00000706,-0.0 0000892,-0.00000556,-0.00000705|||@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 11:04:08 2017.