Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7264. 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 02-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\XylyleneDAENDO1-1-1-PM6.c hk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.75324 0.22446 0.79254 C -1.87301 1.21143 0.49768 C -0.72947 0.97973 -0.37418 C -0.51652 -0.36597 -0.89006 C -1.4913 -1.39064 -0.52539 C -2.55508 -1.10834 0.26437 H 0.17987 2.90217 -0.0275 H -3.61764 0.39725 1.42935 H -1.99852 2.21902 0.89467 C 0.20794 1.96593 -0.57328 C 0.62835 -0.70424 -1.56993 H -1.3275 -2.39288 -0.91933 H -3.28678 -1.87185 0.52854 H 1.22639 0.0123 -2.11576 S 2.06526 -0.28865 0.30691 O 1.7616 1.13256 0.38821 O 1.80501 -1.35285 1.21614 H 0.82911 -1.72424 -1.86614 H 0.91187 1.96481 -1.39968 Add virtual bond connecting atoms O16 and C10 Dist= 3.79D+00. Add virtual bond connecting atoms O16 and H19 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4473 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4565 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0902 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4568 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3751 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4605 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3738 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3546 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0841 calculate D2E/DX2 analytically ! ! R14 R(10,16) 2.0082 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.081 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4556 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4237 calculate D2E/DX2 analytically ! ! R20 R(16,19) 2.1474 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1618 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8764 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9606 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6301 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2772 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0885 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.272 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5164 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.767 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5218 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6337 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.465 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5655 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0559 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3784 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8106 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6912 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.4976 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.9262 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 99.2335 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 123.4716 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 97.8963 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 113.637 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 123.2028 calculate D2E/DX2 analytically ! ! A25 A(4,11,18) 121.5151 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 112.5994 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.9985 calculate D2E/DX2 analytically ! ! A28 A(10,16,15) 122.6737 calculate D2E/DX2 analytically ! ! A29 A(15,16,19) 114.4861 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.463 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.3087 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.9437 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.2845 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1841 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.8959 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4249 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.287 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -2.3749 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.7822 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.3659 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 5.9586 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.6509 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -171.3053 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 174.0384 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.0822 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 5.6613 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 111.0449 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -162.3764 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -166.5553 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -61.1716 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 25.4071 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1029 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.7001 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 172.9397 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -7.2574 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -26.1019 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 173.8441 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 161.1464 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) 1.0925 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.8552 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.444 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3503 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3504 calculate D2E/DX2 analytically ! ! D35 D(3,10,16,15) 39.9893 calculate D2E/DX2 analytically ! ! D36 D(7,10,16,15) 164.2836 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,10) -100.922 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,19) -134.0058 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.753238 0.224461 0.792535 2 6 0 -1.873006 1.211427 0.497680 3 6 0 -0.729467 0.979731 -0.374180 4 6 0 -0.516523 -0.365973 -0.890058 5 6 0 -1.491301 -1.390642 -0.525389 6 6 0 -2.555077 -1.108336 0.264371 7 1 0 0.179869 2.902169 -0.027499 8 1 0 -3.617637 0.397246 1.429346 9 1 0 -1.998520 2.219018 0.894667 10 6 0 0.207938 1.965929 -0.573283 11 6 0 0.628345 -0.704236 -1.569933 12 1 0 -1.327501 -2.392875 -0.919329 13 1 0 -3.286779 -1.871853 0.528544 14 1 0 1.226394 0.012302 -2.115764 15 16 0 2.065264 -0.288651 0.306914 16 8 0 1.761604 1.132556 0.388209 17 8 0 1.805012 -1.352846 1.216136 18 1 0 0.829108 -1.724243 -1.866137 19 1 0 0.911872 1.964809 -1.399676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354935 0.000000 3 C 2.455057 1.456538 0.000000 4 C 2.860529 2.500811 1.456844 0.000000 5 C 2.436794 2.821902 2.494378 1.460521 0.000000 6 C 1.447264 2.429188 2.846159 2.457542 1.354635 7 H 4.055329 2.710852 2.154727 3.451047 4.633458 8 H 1.087460 2.138838 3.454493 3.947030 3.396886 9 H 2.135015 1.090226 2.180894 3.473289 3.911966 10 C 3.696854 2.458976 1.375121 2.462307 3.762483 11 C 4.228337 3.768494 2.471684 1.373818 2.460716 12 H 3.437099 3.911072 3.468329 2.183317 1.089261 13 H 2.179195 3.392097 3.935262 3.457517 2.136839 14 H 4.933628 4.227797 2.791850 2.164072 3.447232 15 S 4.870018 4.218601 3.143756 2.846813 3.815268 16 O 4.622977 3.637113 2.609603 3.011547 4.216940 17 O 4.842001 4.540869 3.793890 3.286259 3.728273 18 H 4.868181 4.637587 3.459273 2.146707 2.700591 19 H 4.611684 3.452983 2.171639 2.780749 4.218847 6 7 8 9 10 6 C 0.000000 7 H 4.863051 0.000000 8 H 2.180132 4.776828 0.000000 9 H 3.431955 2.462207 2.495250 0.000000 10 C 4.217466 1.084073 4.594161 2.662215 0.000000 11 C 3.696234 3.947960 5.313878 4.638975 2.880943 12 H 2.134978 5.577187 4.306480 5.001040 4.634274 13 H 1.090015 5.926054 2.463680 4.304519 5.306189 14 H 4.606560 3.715831 6.015033 4.932784 2.689453 15 S 4.692680 3.721274 5.833153 4.811257 3.050826 16 O 4.865251 2.409612 5.528190 3.946572 2.008197 17 O 4.469454 4.721533 5.702052 5.227658 4.094745 18 H 4.046123 5.020537 5.927433 5.582726 3.959128 19 H 4.922703 1.815858 5.565705 3.714702 1.085564 11 12 13 14 15 11 C 0.000000 12 H 2.664605 0.000000 13 H 4.592944 2.491299 0.000000 14 H 1.081213 3.706577 5.559778 0.000000 15 S 2.400000 4.176396 5.585697 2.581404 0.000000 16 O 2.914172 4.866301 5.876422 2.794870 1.455557 17 O 3.093125 3.931222 5.164154 3.646915 1.423702 18 H 1.080952 2.448362 4.764117 1.798816 2.882908 19 H 2.689456 4.922899 6.005554 2.103328 3.053006 16 17 18 19 16 O 0.000000 17 O 2.620033 0.000000 18 H 3.756717 3.254340 0.000000 19 H 2.147376 4.318218 3.719347 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.753238 0.224461 -0.792535 2 6 0 1.873006 1.211427 -0.497680 3 6 0 0.729467 0.979731 0.374180 4 6 0 0.516523 -0.365973 0.890058 5 6 0 1.491301 -1.390642 0.525389 6 6 0 2.555077 -1.108336 -0.264371 7 1 0 -0.179869 2.902169 0.027499 8 1 0 3.617637 0.397246 -1.429346 9 1 0 1.998520 2.219018 -0.894667 10 6 0 -0.207938 1.965929 0.573283 11 6 0 -0.628345 -0.704236 1.569933 12 1 0 1.327501 -2.392875 0.919329 13 1 0 3.286779 -1.871853 -0.528544 14 1 0 -1.226394 0.012302 2.115764 15 16 0 -2.065264 -0.288651 -0.306914 16 8 0 -1.761604 1.132556 -0.388209 17 8 0 -1.805012 -1.352846 -1.216136 18 1 0 -0.829108 -1.724243 1.866137 19 1 0 -0.911872 1.964809 1.399676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6526870 0.8073104 0.6940958 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1593201362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.503346250946E-02 A.U. after 22 cycles NFock= 21 Conv=0.91D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=9.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.18D-04 Max=5.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=7.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.01D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.77D-06 Max=1.08D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.31D-06 Max=2.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.26D-07 Max=5.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.37D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.89D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.73D-09 Max=5.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16917 -1.09744 -1.08431 -1.01348 -0.98691 Alpha occ. eigenvalues -- -0.90059 -0.84436 -0.77137 -0.74987 -0.71335 Alpha occ. eigenvalues -- -0.63119 -0.60892 -0.58900 -0.56790 -0.54564 Alpha occ. eigenvalues -- -0.53563 -0.52477 -0.51733 -0.50974 -0.49447 Alpha occ. eigenvalues -- -0.47799 -0.45346 -0.44400 -0.43188 -0.42719 Alpha occ. eigenvalues -- -0.39702 -0.37486 -0.34290 -0.30814 Alpha virt. eigenvalues -- -0.03048 -0.01370 0.01965 0.03314 0.04578 Alpha virt. eigenvalues -- 0.09471 0.10297 0.14407 0.14589 0.16256 Alpha virt. eigenvalues -- 0.17226 0.18424 0.18888 0.19556 0.20839 Alpha virt. eigenvalues -- 0.20989 0.21241 0.21597 0.21696 0.22545 Alpha virt. eigenvalues -- 0.22780 0.22926 0.23655 0.28005 0.28981 Alpha virt. eigenvalues -- 0.29532 0.30152 0.33154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.215967 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.071258 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.168777 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.803039 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245634 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.057743 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.853996 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846996 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858663 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.074507 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.535800 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839376 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858722 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.829857 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.819420 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.631363 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.607752 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828131 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852998 Mulliken charges: 1 1 C -0.215967 2 C -0.071258 3 C -0.168777 4 C 0.196961 5 C -0.245634 6 C -0.057743 7 H 0.146004 8 H 0.153004 9 H 0.141337 10 C -0.074507 11 C -0.535800 12 H 0.160624 13 H 0.141278 14 H 0.170143 15 S 1.180580 16 O -0.631363 17 O -0.607752 18 H 0.171869 19 H 0.147002 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062964 2 C 0.070079 3 C -0.168777 4 C 0.196961 5 C -0.085010 6 C 0.083535 10 C 0.218500 11 C -0.193789 15 S 1.180580 16 O -0.631363 17 O -0.607752 APT charges: 1 1 C -0.215967 2 C -0.071258 3 C -0.168777 4 C 0.196961 5 C -0.245634 6 C -0.057743 7 H 0.146004 8 H 0.153004 9 H 0.141337 10 C -0.074507 11 C -0.535800 12 H 0.160624 13 H 0.141278 14 H 0.170143 15 S 1.180580 16 O -0.631363 17 O -0.607752 18 H 0.171869 19 H 0.147002 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.062964 2 C 0.070079 3 C -0.168777 4 C 0.196961 5 C -0.085010 6 C 0.083535 10 C 0.218500 11 C -0.193789 15 S 1.180580 16 O -0.631363 17 O -0.607752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0094 Y= 1.4941 Z= 2.2678 Tot= 2.7158 N-N= 3.411593201362D+02 E-N=-6.109036986072D+02 KE=-3.439919354278D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.037 -4.600 122.601 -18.392 2.133 54.044 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028591 -0.000024783 -0.000014534 2 6 0.000013375 -0.000075666 -0.000061277 3 6 -0.000041736 -0.000059184 0.000053120 4 6 0.000048086 0.000081109 0.000017004 5 6 0.000056158 0.000021458 -0.000030946 6 6 -0.000025298 0.000029434 0.000013810 7 1 -0.000007549 -0.000001544 -0.000025033 8 1 -0.000003476 0.000022171 0.000006532 9 1 -0.000001188 0.000023328 0.000008556 10 6 0.000135282 -0.000005592 0.000094527 11 6 0.003099367 0.000780996 0.004213801 12 1 0.000002574 -0.000002296 0.000012557 13 1 0.000012634 -0.000006101 -0.000010869 14 1 -0.000002960 0.000061723 -0.000005121 15 16 -0.003164230 -0.001026390 -0.004106064 16 8 -0.000176540 0.000103891 -0.000113364 17 8 0.000017954 0.000024242 -0.000023414 18 1 -0.000019202 0.000020261 -0.000019931 19 1 0.000028157 0.000032942 -0.000009354 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213801 RMS 0.000991414 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011899120 RMS 0.002616353 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07286 0.00675 0.00825 0.00893 0.01107 Eigenvalues --- 0.01640 0.01664 0.01982 0.02263 0.02310 Eigenvalues --- 0.02485 0.02700 0.02901 0.03043 0.03306 Eigenvalues --- 0.03672 0.06376 0.07521 0.07897 0.08567 Eigenvalues --- 0.09453 0.10297 0.10798 0.10942 0.11156 Eigenvalues --- 0.11258 0.13765 0.14829 0.14981 0.16481 Eigenvalues --- 0.19169 0.21057 0.24437 0.26263 0.26361 Eigenvalues --- 0.26797 0.27175 0.27481 0.27954 0.28062 Eigenvalues --- 0.29593 0.40483 0.41361 0.43041 0.45988 Eigenvalues --- 0.48828 0.57193 0.63881 0.66701 0.70508 Eigenvalues --- 0.80749 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D19 D29 1 0.65985 0.29492 -0.28375 -0.24023 0.22635 R18 R20 R9 A27 R7 1 -0.19829 0.16587 -0.15840 0.13958 -0.13243 RFO step: Lambda0=1.248067611D-03 Lambda=-2.07020515D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03882314 RMS(Int)= 0.00072077 Iteration 2 RMS(Cart)= 0.00112590 RMS(Int)= 0.00023104 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00023104 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56046 0.00023 0.00000 -0.00282 -0.00282 2.55764 R2 2.73493 0.00053 0.00000 0.00275 0.00275 2.73768 R3 2.05500 0.00001 0.00000 0.00074 0.00074 2.05574 R4 2.75246 -0.00036 0.00000 0.00658 0.00658 2.75904 R5 2.06023 0.00002 0.00000 0.00029 0.00029 2.06052 R6 2.75304 -0.00245 0.00000 0.00680 0.00680 2.75984 R7 2.59860 -0.00218 0.00000 -0.01381 -0.01381 2.58479 R8 2.75999 -0.00028 0.00000 0.00027 0.00027 2.76026 R9 2.59614 0.00028 0.00000 0.00110 0.00110 2.59723 R10 2.55989 0.00031 0.00000 -0.00128 -0.00128 2.55861 R11 2.05841 0.00000 0.00000 0.00068 0.00068 2.05909 R12 2.05983 -0.00001 0.00000 0.00019 0.00019 2.06002 R13 2.04860 -0.00001 0.00000 -0.00201 -0.00201 2.04659 R14 3.79494 -0.00346 0.00000 0.17872 0.17870 3.97364 R15 2.05142 -0.00013 0.00000 -0.00260 -0.00242 2.04900 R16 2.04320 0.00004 0.00000 0.00489 0.00489 2.04809 R17 2.04270 -0.00002 0.00000 0.00321 0.00321 2.04591 R18 2.75061 0.00055 0.00000 -0.00796 -0.00796 2.74265 R19 2.69041 -0.00004 0.00000 0.00441 0.00441 2.69482 R20 4.05795 -0.00064 0.00000 0.02327 0.02320 4.08115 A1 2.09722 0.00000 0.00000 0.00108 0.00108 2.09830 A2 2.12714 -0.00002 0.00000 0.00025 0.00025 2.12740 A3 2.05880 0.00002 0.00000 -0.00134 -0.00134 2.05747 A4 2.12284 -0.00086 0.00000 0.00110 0.00110 2.12394 A5 2.11669 0.00043 0.00000 0.00136 0.00136 2.11804 A6 2.04358 0.00043 0.00000 -0.00243 -0.00243 2.04115 A7 2.06424 0.00096 0.00000 -0.00375 -0.00375 2.06048 A8 2.10341 0.00481 0.00000 -0.00094 -0.00095 2.10246 A9 2.10778 -0.00594 0.00000 0.00542 0.00542 2.11320 A10 2.05114 0.00052 0.00000 0.00093 0.00093 2.05207 A11 2.12291 -0.00305 0.00000 -0.00052 -0.00053 2.12238 A12 2.10251 0.00234 0.00000 -0.00080 -0.00080 2.10171 A13 2.12172 -0.00070 0.00000 0.00079 0.00079 2.12251 A14 2.04301 0.00035 0.00000 -0.00047 -0.00047 2.04254 A15 2.11845 0.00035 0.00000 -0.00032 -0.00032 2.11813 A16 2.10854 0.00004 0.00000 -0.00001 -0.00001 2.10853 A17 2.05410 0.00000 0.00000 -0.00054 -0.00054 2.05356 A18 2.12053 -0.00004 0.00000 0.00055 0.00055 2.12108 A19 2.12801 0.00083 0.00000 0.00528 0.00480 2.13282 A20 1.73195 -0.01190 0.00000 -0.03119 -0.03104 1.70091 A21 2.15499 0.00134 0.00000 0.01182 0.01064 2.16563 A22 1.70861 0.00890 0.00000 0.03522 0.03533 1.74394 A23 1.98334 -0.00164 0.00000 -0.00426 -0.00510 1.97824 A24 2.15030 -0.00006 0.00000 -0.00686 -0.00708 2.14321 A25 2.12084 0.00002 0.00000 -0.00269 -0.00292 2.11792 A26 1.96523 0.00003 0.00000 -0.00159 -0.00183 1.96341 A27 2.28636 0.00002 0.00000 -0.00924 -0.00924 2.27711 A28 2.14106 -0.00862 0.00000 -0.02037 -0.02104 2.12002 A29 1.99816 -0.00622 0.00000 -0.00881 -0.00792 1.99024 D1 0.02553 0.00059 0.00000 -0.00179 -0.00179 0.02374 D2 -3.12953 0.00004 0.00000 -0.00009 -0.00009 -3.12962 D3 -3.12316 0.00049 0.00000 -0.00232 -0.00233 -3.12548 D4 0.00497 -0.00006 0.00000 -0.00062 -0.00062 0.00434 D5 0.00321 0.00045 0.00000 -0.00058 -0.00058 0.00263 D6 3.13978 -0.00021 0.00000 -0.00083 -0.00083 3.13894 D7 -3.13155 0.00055 0.00000 -0.00008 -0.00008 -3.13163 D8 0.00501 -0.00011 0.00000 -0.00033 -0.00033 0.00468 D9 -0.04145 -0.00150 0.00000 0.00450 0.00450 -0.03695 D10 -3.05053 0.00042 0.00000 -0.00213 -0.00212 -3.05264 D11 3.11307 -0.00097 0.00000 0.00285 0.00284 3.11591 D12 0.10400 0.00095 0.00000 -0.00379 -0.00377 0.10022 D13 0.02881 0.00135 0.00000 -0.00466 -0.00465 0.02416 D14 -2.98984 0.00294 0.00000 -0.00100 -0.00099 -2.99083 D15 3.03754 0.00028 0.00000 0.00149 0.00149 3.03904 D16 0.01889 0.00187 0.00000 0.00515 0.00516 0.02404 D17 0.09881 0.00304 0.00000 0.01838 0.01843 0.11724 D18 1.93810 0.00601 0.00000 0.04181 0.04180 1.97990 D19 -2.83400 -0.00007 0.00000 -0.05982 -0.05984 -2.89384 D20 -2.90694 0.00445 0.00000 0.01229 0.01233 -2.89461 D21 -1.06765 0.00742 0.00000 0.03573 0.03570 -1.03194 D22 0.44344 0.00135 0.00000 -0.06590 -0.06594 0.37750 D23 -0.00180 -0.00034 0.00000 0.00239 0.00240 0.00060 D24 3.13636 0.00018 0.00000 0.00425 0.00426 3.14061 D25 3.01837 -0.00231 0.00000 -0.00121 -0.00120 3.01717 D26 -0.12667 -0.00178 0.00000 0.00065 0.00066 -0.12601 D27 -0.45556 -0.00089 0.00000 -0.01849 -0.01846 -0.47402 D28 3.03415 -0.00086 0.00000 0.02194 0.02191 3.05606 D29 2.81254 0.00089 0.00000 -0.01485 -0.01481 2.79772 D30 0.01907 0.00092 0.00000 0.02559 0.02555 0.04462 D31 -0.01493 -0.00057 0.00000 0.00022 0.00022 -0.01470 D32 3.13189 0.00012 0.00000 0.00049 0.00049 3.13238 D33 3.13025 -0.00112 0.00000 -0.00172 -0.00171 3.12854 D34 -0.00612 -0.00043 0.00000 -0.00145 -0.00145 -0.00757 D35 0.69794 -0.00010 0.00000 -0.00295 -0.00228 0.69566 D36 2.86729 0.00005 0.00000 0.00417 0.00383 2.87112 D37 -1.76142 -0.00075 0.00000 -0.01933 -0.01971 -1.78113 D38 -2.33884 0.00073 0.00000 -0.00674 -0.00636 -2.34520 Item Value Threshold Converged? Maximum Force 0.011899 0.000450 NO RMS Force 0.002616 0.000300 NO Maximum Displacement 0.134059 0.001800 NO RMS Displacement 0.039563 0.001200 NO Predicted change in Energy=-4.345805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761938 0.231342 0.786500 2 6 0 -1.894841 1.225569 0.484071 3 6 0 -0.738323 0.998953 -0.377767 4 6 0 -0.507813 -0.354270 -0.876310 5 6 0 -1.471548 -1.386078 -0.501970 6 6 0 -2.542785 -1.107279 0.277724 7 1 0 0.143934 2.930881 -0.043226 8 1 0 -3.632763 0.400024 1.416282 9 1 0 -2.035866 2.237091 0.865994 10 6 0 0.178459 1.992957 -0.583613 11 6 0 0.645718 -0.688950 -1.544386 12 1 0 -1.291503 -2.392209 -0.879539 13 1 0 -3.265832 -1.876564 0.549310 14 1 0 1.227479 0.030941 -2.108244 15 16 0 2.054726 -0.349004 0.258488 16 8 0 1.800393 1.073899 0.389146 17 8 0 1.784354 -1.423787 1.155883 18 1 0 0.847489 -1.709764 -1.843319 19 1 0 0.927017 1.976239 -1.367869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353443 0.000000 3 C 2.457593 1.460019 0.000000 4 C 2.861636 2.504072 1.460443 0.000000 5 C 2.437480 2.823500 2.498283 1.460666 0.000000 6 C 1.448718 2.429936 2.849906 2.457627 1.353957 7 H 4.052166 2.709749 2.150033 3.451234 4.632101 8 H 1.087849 2.137969 3.457616 3.948449 3.397161 9 H 2.134603 1.090380 2.182554 3.476452 3.913710 10 C 3.691400 2.455078 1.367810 2.462948 3.761258 11 C 4.229903 3.772858 2.474992 1.374397 2.460779 12 H 3.438151 3.913026 3.472429 2.183433 1.089622 13 H 2.180237 3.392212 3.939082 3.457809 2.136638 14 H 4.933067 4.230381 2.792128 2.162703 3.445694 15 S 4.880149 4.257846 3.165902 2.802570 3.753456 16 O 4.656465 3.699564 2.653084 2.994806 4.189412 17 O 4.852284 4.583328 3.819117 3.244642 3.653874 18 H 4.869477 4.642553 3.464071 2.146931 2.698504 19 H 4.614582 3.457756 2.169965 2.780582 4.219961 6 7 8 9 10 6 C 0.000000 7 H 4.860885 0.000000 8 H 2.180901 4.774813 0.000000 9 H 3.433341 2.461617 2.495538 0.000000 10 C 4.214087 1.083011 4.589382 2.657856 0.000000 11 C 3.696164 3.950752 5.315714 4.643548 2.886873 12 H 2.134481 5.576306 4.306839 5.003137 4.634441 13 H 1.090117 5.923608 2.463561 4.305259 5.302815 14 H 4.604702 3.721293 6.015019 4.935850 2.697118 15 S 4.659663 3.807860 5.852270 4.877488 3.116775 16 O 4.861394 2.525705 5.570306 4.036990 2.102759 17 O 4.426677 4.805411 5.721822 5.299070 4.156787 18 H 4.044227 5.027017 5.928648 5.588539 3.967946 19 H 4.924996 1.810867 5.570237 3.719794 1.084286 11 12 13 14 15 11 C 0.000000 12 H 2.663820 0.000000 13 H 4.592843 2.491079 0.000000 14 H 1.083801 3.704949 5.557968 0.000000 15 S 2.313271 4.082529 5.543136 2.535767 0.000000 16 O 2.859975 4.814903 5.864940 2.766396 1.451347 17 O 3.021246 3.813356 5.106595 3.616748 1.426036 18 H 1.082651 2.443336 4.761502 1.801286 2.779690 19 H 2.685799 4.923783 6.008298 2.103002 3.053443 16 17 18 19 16 O 0.000000 17 O 2.612772 0.000000 18 H 3.693332 3.155108 0.000000 19 H 2.159653 4.320246 3.717391 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.777398 0.144958 -0.764177 2 6 0 1.936486 1.171486 -0.497881 3 6 0 0.762416 1.000314 0.352951 4 6 0 0.484986 -0.332899 0.880651 5 6 0 1.422313 -1.401596 0.544724 6 6 0 2.511621 -1.173749 -0.226440 7 1 0 -0.057197 2.948715 -0.040253 8 1 0 3.661128 0.272363 -1.385631 9 1 0 2.112722 2.168749 -0.902031 10 6 0 -0.126885 2.025724 0.522014 11 6 0 -0.686765 -0.616885 1.540437 12 1 0 1.207297 -2.392426 0.943848 13 1 0 3.214877 -1.970488 -0.469327 14 1 0 -1.254153 0.133470 2.078642 15 16 0 -2.061021 -0.279649 -0.289566 16 8 0 -1.762563 1.131491 -0.450868 17 8 0 -1.811055 -1.383591 -1.156981 18 1 0 -0.922896 -1.623668 1.861006 19 1 0 -0.885913 2.050338 1.295930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6586305 0.8133809 0.6902029 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2268757824 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: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\XylyleneDAENDO1-1-1-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 0.016425 0.003680 0.010391 Ang= 2.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539373936431E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098170 -0.000274833 -0.000008982 2 6 0.000237630 0.000096643 -0.000274343 3 6 -0.000886048 -0.001006768 0.000207696 4 6 -0.001023077 0.000308599 0.000267486 5 6 0.000222786 0.000119270 -0.000187829 6 6 -0.000136341 0.000190074 0.000145462 7 1 -0.000218989 0.000329156 -0.000141034 8 1 0.000011228 -0.000000150 0.000002452 9 1 -0.000002750 -0.000003883 0.000000905 10 6 0.001284452 0.000132227 0.000458456 11 6 0.000714740 -0.000105927 0.000004473 12 1 0.000004206 -0.000005484 0.000014751 13 1 0.000003887 -0.000003323 -0.000000765 14 1 -0.000183188 0.000073999 -0.000377512 15 16 0.000567619 -0.000693689 0.000186790 16 8 -0.000213413 0.001118247 0.000097136 17 8 -0.000044531 -0.000138833 0.000175138 18 1 -0.000189437 -0.000133935 -0.000326113 19 1 -0.000050604 -0.000001391 -0.000244169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284452 RMS 0.000389160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001785788 RMS 0.000411024 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07637 0.00674 0.00825 0.00891 0.01106 Eigenvalues --- 0.01634 0.01682 0.01970 0.02274 0.02309 Eigenvalues --- 0.02634 0.02698 0.02877 0.03045 0.03273 Eigenvalues --- 0.03668 0.06368 0.07576 0.07903 0.08550 Eigenvalues --- 0.09456 0.10297 0.10798 0.10942 0.11156 Eigenvalues --- 0.11257 0.13764 0.14829 0.14984 0.16481 Eigenvalues --- 0.19185 0.21304 0.24460 0.26263 0.26360 Eigenvalues --- 0.26798 0.27168 0.27483 0.27958 0.28062 Eigenvalues --- 0.29590 0.40487 0.41392 0.43063 0.45986 Eigenvalues --- 0.48929 0.57394 0.63881 0.66701 0.70518 Eigenvalues --- 0.81127 Eigenvectors required to have negative eigenvalues: R14 D22 D27 D19 D29 1 -0.66927 0.28729 -0.28415 0.24012 -0.21502 R18 R20 R9 A27 R7 1 0.19496 -0.16580 0.15646 -0.13488 0.12924 RFO step: Lambda0=1.120080099D-06 Lambda=-3.90497159D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00537673 RMS(Int)= 0.00001337 Iteration 2 RMS(Cart)= 0.00001729 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55764 0.00013 0.00000 0.00041 0.00041 2.55804 R2 2.73768 -0.00025 0.00000 -0.00031 -0.00031 2.73737 R3 2.05574 -0.00001 0.00000 -0.00008 -0.00008 2.05566 R4 2.75904 -0.00019 0.00000 -0.00099 -0.00099 2.75804 R5 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R6 2.75984 -0.00010 0.00000 -0.00065 -0.00065 2.75919 R7 2.58479 0.00135 0.00000 0.00176 0.00176 2.58655 R8 2.76026 -0.00017 0.00000 -0.00033 -0.00033 2.75993 R9 2.59723 0.00067 0.00000 0.00009 0.00009 2.59733 R10 2.55861 0.00010 0.00000 0.00025 0.00025 2.55886 R11 2.05909 0.00000 0.00000 -0.00007 -0.00007 2.05902 R12 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R13 2.04659 0.00022 0.00000 0.00052 0.00052 2.04711 R14 3.97364 0.00026 0.00000 -0.00674 -0.00674 3.96690 R15 2.04900 0.00015 0.00000 0.00068 0.00068 2.04968 R16 2.04809 0.00015 0.00000 -0.00014 -0.00014 2.04795 R17 2.04591 0.00018 0.00000 0.00014 0.00014 2.04605 R18 2.74265 0.00088 0.00000 0.00156 0.00156 2.74421 R19 2.69482 0.00022 0.00000 -0.00026 -0.00026 2.69455 R20 4.08115 0.00006 0.00000 0.00018 0.00019 4.08134 A1 2.09830 -0.00005 0.00000 -0.00007 -0.00007 2.09823 A2 2.12740 0.00002 0.00000 -0.00011 -0.00011 2.12729 A3 2.05747 0.00003 0.00000 0.00018 0.00018 2.05764 A4 2.12394 0.00010 0.00000 -0.00031 -0.00031 2.12363 A5 2.11804 -0.00005 0.00000 -0.00008 -0.00008 2.11796 A6 2.04115 -0.00004 0.00000 0.00039 0.00039 2.04154 A7 2.06048 -0.00006 0.00000 0.00060 0.00060 2.06109 A8 2.10246 -0.00051 0.00000 0.00086 0.00086 2.10332 A9 2.11320 0.00060 0.00000 -0.00109 -0.00109 2.11211 A10 2.05207 0.00002 0.00000 -0.00001 -0.00001 2.05206 A11 2.12238 0.00021 0.00000 -0.00058 -0.00058 2.12180 A12 2.10171 -0.00020 0.00000 0.00076 0.00076 2.10247 A13 2.12251 0.00006 0.00000 -0.00027 -0.00027 2.12224 A14 2.04254 -0.00002 0.00000 0.00026 0.00026 2.04281 A15 2.11813 -0.00003 0.00000 0.00001 0.00001 2.11814 A16 2.10853 -0.00005 0.00000 0.00011 0.00011 2.10864 A17 2.05356 0.00003 0.00000 0.00007 0.00007 2.05363 A18 2.12108 0.00002 0.00000 -0.00018 -0.00018 2.12090 A19 2.13282 -0.00008 0.00000 0.00052 0.00050 2.13332 A20 1.70091 0.00179 0.00000 0.00444 0.00445 1.70536 A21 2.16563 -0.00026 0.00000 -0.00199 -0.00201 2.16362 A22 1.74394 -0.00113 0.00000 0.00165 0.00165 1.74559 A23 1.97824 0.00025 0.00000 0.00029 0.00027 1.97850 A24 2.14321 -0.00013 0.00000 -0.00026 -0.00026 2.14295 A25 2.11792 -0.00011 0.00000 -0.00034 -0.00035 2.11758 A26 1.96341 0.00004 0.00000 -0.00049 -0.00049 1.96292 A27 2.27711 -0.00011 0.00000 -0.00041 -0.00041 2.27670 A28 2.12002 0.00102 0.00000 -0.00191 -0.00191 2.11811 A29 1.99024 0.00065 0.00000 -0.00404 -0.00404 1.98620 D1 0.02374 -0.00010 0.00000 -0.00028 -0.00028 0.02346 D2 -3.12962 0.00000 0.00000 0.00023 0.00023 -3.12939 D3 -3.12548 -0.00009 0.00000 -0.00034 -0.00034 -3.12583 D4 0.00434 0.00001 0.00000 0.00016 0.00016 0.00450 D5 0.00263 -0.00007 0.00000 -0.00084 -0.00084 0.00178 D6 3.13894 0.00003 0.00000 -0.00079 -0.00079 3.13815 D7 -3.13163 -0.00008 0.00000 -0.00078 -0.00078 -3.13241 D8 0.00468 0.00002 0.00000 -0.00072 -0.00072 0.00396 D9 -0.03695 0.00025 0.00000 0.00218 0.00218 -0.03477 D10 -3.05264 -0.00006 0.00000 -0.00106 -0.00106 -3.05370 D11 3.11591 0.00015 0.00000 0.00170 0.00170 3.11761 D12 0.10022 -0.00015 0.00000 -0.00154 -0.00154 0.09868 D13 0.02416 -0.00022 0.00000 -0.00293 -0.00293 0.02123 D14 -2.99083 -0.00048 0.00000 -0.00448 -0.00448 -2.99531 D15 3.03904 0.00000 0.00000 0.00048 0.00048 3.03952 D16 0.02404 -0.00026 0.00000 -0.00107 -0.00107 0.02297 D17 0.11724 -0.00065 0.00000 -0.00806 -0.00806 0.10917 D18 1.97990 -0.00082 0.00000 -0.00277 -0.00276 1.97714 D19 -2.89384 0.00024 0.00000 0.00375 0.00375 -2.89010 D20 -2.89461 -0.00091 0.00000 -0.01153 -0.01153 -2.90614 D21 -1.03194 -0.00108 0.00000 -0.00624 -0.00623 -1.03817 D22 0.37750 -0.00003 0.00000 0.00028 0.00028 0.37778 D23 0.00060 0.00006 0.00000 0.00196 0.00195 0.00256 D24 3.14061 -0.00001 0.00000 0.00215 0.00215 -3.14042 D25 3.01717 0.00035 0.00000 0.00339 0.00339 3.02055 D26 -0.12601 0.00028 0.00000 0.00359 0.00359 -0.12242 D27 -0.47402 -0.00020 0.00000 0.00126 0.00126 -0.47277 D28 3.05606 0.00045 0.00000 0.00484 0.00484 3.06090 D29 2.79772 -0.00048 0.00000 -0.00028 -0.00028 2.79744 D30 0.04462 0.00017 0.00000 0.00330 0.00330 0.04792 D31 -0.01470 0.00009 0.00000 -0.00004 -0.00004 -0.01475 D32 3.13238 -0.00001 0.00000 -0.00010 -0.00010 3.13227 D33 3.12854 0.00017 0.00000 -0.00025 -0.00025 3.12829 D34 -0.00757 0.00006 0.00000 -0.00031 -0.00031 -0.00788 D35 0.69566 -0.00012 0.00000 0.00219 0.00219 0.69786 D36 2.87112 0.00002 0.00000 0.00455 0.00455 2.87568 D37 -1.78113 0.00007 0.00000 -0.00019 -0.00019 -1.78132 D38 -2.34520 -0.00010 0.00000 0.00073 0.00073 -2.34447 Item Value Threshold Converged? Maximum Force 0.001786 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.019305 0.001800 NO RMS Displacement 0.005371 0.001200 NO Predicted change in Energy=-1.897290D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762621 0.230793 0.786160 2 6 0 -1.893754 1.224232 0.485258 3 6 0 -0.737091 0.996281 -0.375145 4 6 0 -0.509048 -0.355915 -0.876594 5 6 0 -1.473614 -1.387057 -0.503238 6 6 0 -2.544756 -1.107546 0.276558 7 1 0 0.144816 2.931034 -0.047295 8 1 0 -3.633703 0.400263 1.415301 9 1 0 -2.033714 2.235560 0.868040 10 6 0 0.182029 1.989320 -0.581423 11 6 0 0.642756 -0.689590 -1.548244 12 1 0 -1.294491 -2.393161 -0.881217 13 1 0 -3.268608 -1.876324 0.547414 14 1 0 1.223722 0.031666 -2.111032 15 16 0 2.060638 -0.343375 0.265645 16 8 0 1.802941 1.079938 0.394423 17 8 0 1.791356 -1.417205 1.164286 18 1 0 0.841102 -1.709269 -1.853534 19 1 0 0.928395 1.970346 -1.368209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353658 0.000000 3 C 2.457106 1.459494 0.000000 4 C 2.861392 2.503780 1.460098 0.000000 5 C 2.437525 2.823556 2.497833 1.460492 0.000000 6 C 1.448555 2.429927 2.849290 2.457400 1.354088 7 H 4.054520 2.711559 2.151399 3.452435 4.633909 8 H 1.087806 2.138066 3.457064 3.948171 3.397247 9 H 2.134736 1.090365 2.182328 3.476219 3.913754 10 C 3.692378 2.456021 1.368743 2.462689 3.761274 11 C 4.230028 3.772496 2.474328 1.374447 2.461202 12 H 3.438122 3.913042 3.472048 2.183418 1.089586 13 H 2.180130 3.392275 3.938470 3.457545 2.136646 14 H 4.931967 4.228663 2.790802 2.162533 3.445779 15 S 4.885123 4.259441 3.167425 2.812143 3.764490 16 O 4.660349 3.700625 2.655371 3.003739 4.198532 17 O 4.857734 4.584572 3.819398 3.253211 3.666275 18 H 4.870179 4.642716 3.463571 2.146832 2.699079 19 H 4.614211 3.457824 2.169982 2.778383 4.217816 6 7 8 9 10 6 C 0.000000 7 H 4.863004 0.000000 8 H 2.180832 4.777153 0.000000 9 H 3.433274 2.463233 2.495550 0.000000 10 C 4.214506 1.083284 4.590404 2.659153 0.000000 11 C 3.696596 3.950913 5.315870 4.643105 2.885060 12 H 2.134575 5.578000 4.306869 5.003140 4.634234 13 H 1.090112 5.925861 2.463609 4.305270 5.303241 14 H 4.604326 3.718789 6.013773 4.933854 2.693926 15 S 4.668376 3.806581 5.856639 4.876219 3.112581 16 O 4.868413 2.524093 5.573261 4.034811 2.099192 17 O 4.436870 4.804810 5.726906 5.297321 4.152329 18 H 4.045170 5.027895 5.929527 5.588668 3.966384 19 H 4.923561 1.811555 5.570082 3.720919 1.084645 11 12 13 14 15 11 C 0.000000 12 H 2.664584 0.000000 13 H 4.593353 2.491033 0.000000 14 H 1.083726 3.705891 5.557769 0.000000 15 S 2.328185 4.095584 5.552494 2.547484 0.000000 16 O 2.872493 4.825325 5.872265 2.776990 1.452175 17 O 3.034225 3.828711 5.118062 3.626174 1.425896 18 H 1.082723 2.444150 4.762581 1.800988 2.800688 19 H 2.681279 4.921237 6.006772 2.097018 3.050370 16 17 18 19 16 O 0.000000 17 O 2.613149 0.000000 18 H 3.709194 3.177345 0.000000 19 H 2.159751 4.316680 3.712509 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.777180 0.153248 -0.768281 2 6 0 1.932171 1.175834 -0.498708 3 6 0 0.760643 0.997659 0.353289 4 6 0 0.490955 -0.336692 0.881174 5 6 0 1.431385 -1.401094 0.541064 6 6 0 2.517951 -1.167348 -0.232429 7 1 0 -0.065347 2.947604 -0.026152 8 1 0 3.659196 0.285645 -1.391050 9 1 0 2.103374 2.174463 -0.901606 10 6 0 -0.133594 2.019117 0.527706 11 6 0 -0.676537 -0.624784 1.546809 12 1 0 1.221228 -2.393563 0.938604 13 1 0 3.223726 -1.960885 -0.478448 14 1 0 -1.243892 0.123832 2.087313 15 16 0 -2.065077 -0.280633 -0.290026 16 8 0 -1.767828 1.132150 -0.446550 17 8 0 -1.815159 -1.380647 -1.162200 18 1 0 -0.905495 -1.631896 1.871759 19 1 0 -0.888589 2.037249 1.306237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573130 0.8106822 0.6892440 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0699993731 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: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\XylyleneDAENDO1-1-1-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001635 -0.000845 -0.001020 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540742964159E-02 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004245 0.000008486 0.000000119 2 6 -0.000002693 -0.000010088 0.000003685 3 6 -0.000017351 0.000085124 -0.000031053 4 6 0.000137556 -0.000024518 0.000014670 5 6 -0.000010531 -0.000015005 0.000017088 6 6 0.000007192 -0.000005737 -0.000007650 7 1 -0.000038006 -0.000016395 0.000017043 8 1 -0.000000111 0.000000619 -0.000000521 9 1 -0.000000876 -0.000000481 0.000000274 10 6 0.000101882 -0.000030518 0.000037337 11 6 -0.000031812 0.000059154 0.000076424 12 1 -0.000001019 0.000001706 -0.000002657 13 1 0.000000106 0.000000031 -0.000000146 14 1 0.000035908 -0.000035811 0.000072655 15 16 -0.000156551 -0.000014565 -0.000159563 16 8 -0.000065203 -0.000073817 -0.000090179 17 8 0.000001877 0.000024486 -0.000041095 18 1 0.000059004 0.000040421 0.000088076 19 1 -0.000023617 0.000006910 0.000005496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159563 RMS 0.000050605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000693150 RMS 0.000153112 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08296 0.00322 0.00819 0.00865 0.01107 Eigenvalues --- 0.01421 0.01686 0.01907 0.02227 0.02280 Eigenvalues --- 0.02442 0.02712 0.02858 0.03038 0.03214 Eigenvalues --- 0.03606 0.06305 0.07786 0.07947 0.08551 Eigenvalues --- 0.09541 0.10297 0.10799 0.10942 0.11155 Eigenvalues --- 0.11257 0.13764 0.14830 0.15005 0.16483 Eigenvalues --- 0.19247 0.22596 0.24812 0.26263 0.26361 Eigenvalues --- 0.26808 0.27168 0.27489 0.28012 0.28065 Eigenvalues --- 0.29623 0.40519 0.41515 0.43210 0.45985 Eigenvalues --- 0.49282 0.58356 0.63881 0.66703 0.70566 Eigenvalues --- 0.82981 Eigenvectors required to have negative eigenvalues: R14 D22 D19 D27 R18 1 -0.67996 0.26353 0.25099 -0.24852 0.19622 D29 R20 A29 R9 A22 1 -0.19038 -0.15685 -0.15584 0.15120 0.14103 RFO step: Lambda0=2.855555956D-06 Lambda=-4.50855917D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186292 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55804 0.00001 0.00000 -0.00014 -0.00014 2.55790 R2 2.73737 0.00003 0.00000 0.00014 0.00014 2.73752 R3 2.05566 0.00000 0.00000 0.00002 0.00002 2.05568 R4 2.75804 -0.00002 0.00000 0.00028 0.00028 2.75833 R5 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R6 2.75919 -0.00011 0.00000 0.00041 0.00041 2.75959 R7 2.58655 -0.00016 0.00000 -0.00054 -0.00054 2.58601 R8 2.75993 0.00000 0.00000 0.00016 0.00016 2.76009 R9 2.59733 -0.00008 0.00000 -0.00027 -0.00027 2.59706 R10 2.55886 0.00001 0.00000 -0.00011 -0.00011 2.55874 R11 2.05902 0.00000 0.00000 0.00003 0.00003 2.05904 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04711 0.00000 0.00000 -0.00003 -0.00003 2.04708 R14 3.96690 -0.00022 0.00000 0.00613 0.00613 3.97302 R15 2.04968 -0.00002 0.00000 -0.00019 -0.00019 2.04949 R16 2.04795 -0.00004 0.00000 0.00001 0.00001 2.04795 R17 2.04605 -0.00005 0.00000 -0.00003 -0.00003 2.04602 R18 2.74421 -0.00002 0.00000 -0.00063 -0.00063 2.74358 R19 2.69455 -0.00004 0.00000 -0.00003 -0.00003 2.69453 R20 4.08134 -0.00005 0.00000 0.00027 0.00027 4.08161 A1 2.09823 0.00000 0.00000 0.00004 0.00004 2.09826 A2 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A3 2.05764 0.00000 0.00000 -0.00006 -0.00006 2.05758 A4 2.12363 -0.00004 0.00000 0.00012 0.00012 2.12376 A5 2.11796 0.00002 0.00000 0.00000 0.00000 2.11796 A6 2.04154 0.00002 0.00000 -0.00012 -0.00012 2.04142 A7 2.06109 0.00004 0.00000 -0.00020 -0.00020 2.06089 A8 2.10332 0.00026 0.00000 -0.00012 -0.00012 2.10319 A9 2.11211 -0.00032 0.00000 0.00029 0.00029 2.11240 A10 2.05206 0.00003 0.00000 -0.00003 -0.00003 2.05204 A11 2.12180 -0.00016 0.00000 0.00027 0.00027 2.12207 A12 2.10247 0.00012 0.00000 -0.00022 -0.00022 2.10224 A13 2.12224 -0.00004 0.00000 0.00009 0.00009 2.12233 A14 2.04281 0.00002 0.00000 -0.00009 -0.00009 2.04272 A15 2.11814 0.00002 0.00000 0.00000 0.00000 2.11814 A16 2.10864 0.00000 0.00000 -0.00002 -0.00002 2.10862 A17 2.05363 0.00000 0.00000 -0.00003 -0.00003 2.05360 A18 2.12090 0.00000 0.00000 0.00005 0.00005 2.12096 A19 2.13332 0.00000 0.00000 -0.00030 -0.00030 2.13302 A20 1.70536 -0.00069 0.00000 -0.00111 -0.00111 1.70425 A21 2.16362 0.00008 0.00000 0.00052 0.00052 2.16414 A22 1.74559 0.00056 0.00000 0.00207 0.00207 1.74766 A23 1.97850 -0.00006 0.00000 0.00002 0.00001 1.97852 A24 2.14295 0.00004 0.00000 0.00022 0.00022 2.14317 A25 2.11758 0.00003 0.00000 0.00027 0.00027 2.11784 A26 1.96292 -0.00002 0.00000 0.00004 0.00004 1.96296 A27 2.27670 0.00003 0.00000 0.00040 0.00040 2.27710 A28 2.11811 -0.00043 0.00000 0.00016 0.00016 2.11827 A29 1.98620 -0.00030 0.00000 0.00073 0.00073 1.98693 D1 0.02346 0.00004 0.00000 -0.00004 -0.00004 0.02342 D2 -3.12939 0.00000 0.00000 0.00000 0.00000 -3.12939 D3 -3.12583 0.00003 0.00000 -0.00003 -0.00003 -3.12586 D4 0.00450 0.00000 0.00000 0.00001 0.00001 0.00451 D5 0.00178 0.00003 0.00000 -0.00017 -0.00017 0.00161 D6 3.13815 -0.00001 0.00000 -0.00018 -0.00018 3.13798 D7 -3.13241 0.00003 0.00000 -0.00018 -0.00018 -3.13259 D8 0.00396 -0.00001 0.00000 -0.00018 -0.00018 0.00377 D9 -0.03477 -0.00009 0.00000 0.00043 0.00043 -0.03435 D10 -3.05370 0.00003 0.00000 0.00064 0.00064 -3.05306 D11 3.11761 -0.00006 0.00000 0.00038 0.00038 3.11799 D12 0.09868 0.00006 0.00000 0.00060 0.00060 0.09928 D13 0.02123 0.00008 0.00000 -0.00058 -0.00058 0.02065 D14 -2.99531 0.00019 0.00000 -0.00078 -0.00078 -2.99610 D15 3.03952 0.00000 0.00000 -0.00083 -0.00083 3.03869 D16 0.02297 0.00010 0.00000 -0.00103 -0.00103 0.02194 D17 0.10917 0.00018 0.00000 0.00026 0.00026 0.10943 D18 1.97714 0.00037 0.00000 0.00192 0.00192 1.97906 D19 -2.89010 0.00001 0.00000 -0.00189 -0.00189 -2.89198 D20 -2.90614 0.00028 0.00000 0.00052 0.00052 -2.90562 D21 -1.03817 0.00047 0.00000 0.00218 0.00218 -1.03599 D22 0.37778 0.00011 0.00000 -0.00163 -0.00163 0.37615 D23 0.00256 -0.00002 0.00000 0.00039 0.00039 0.00294 D24 -3.14042 0.00001 0.00000 0.00034 0.00034 -3.14008 D25 3.02055 -0.00014 0.00000 0.00062 0.00062 3.02118 D26 -0.12242 -0.00011 0.00000 0.00058 0.00058 -0.12184 D27 -0.47277 0.00001 0.00000 0.00122 0.00122 -0.47155 D28 3.06090 -0.00015 0.00000 -0.00048 -0.00048 3.06043 D29 2.79744 0.00012 0.00000 0.00100 0.00100 2.79843 D30 0.04792 -0.00003 0.00000 -0.00070 -0.00070 0.04723 D31 -0.01475 -0.00004 0.00000 -0.00001 -0.00001 -0.01476 D32 3.13227 0.00001 0.00000 -0.00001 -0.00001 3.13227 D33 3.12829 -0.00007 0.00000 0.00004 0.00004 3.12832 D34 -0.00788 -0.00003 0.00000 0.00004 0.00004 -0.00784 D35 0.69786 0.00006 0.00000 -0.00035 -0.00034 0.69751 D36 2.87568 0.00000 0.00000 -0.00041 -0.00041 2.87527 D37 -1.78132 -0.00002 0.00000 -0.00032 -0.00032 -1.78164 D38 -2.34447 0.00004 0.00000 -0.00016 -0.00016 -2.34463 Item Value Threshold Converged? Maximum Force 0.000693 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.006770 0.001800 NO RMS Displacement 0.001864 0.001200 NO Predicted change in Energy=-8.264639D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763103 0.231244 0.785727 2 6 0 -1.894847 1.224971 0.484351 3 6 0 -0.737527 0.997241 -0.375482 4 6 0 -0.508721 -0.355338 -0.876173 5 6 0 -1.472738 -1.386834 -0.502035 6 6 0 -2.544186 -1.107446 0.277283 7 1 0 0.142916 2.932086 -0.047155 8 1 0 -3.634544 0.400608 1.414417 9 1 0 -2.035626 2.236518 0.866271 10 6 0 0.181020 1.990491 -0.581399 11 6 0 0.642865 -0.689038 -1.547892 12 1 0 -1.292836 -2.393134 -0.879160 13 1 0 -3.267566 -1.876479 0.548679 14 1 0 1.224099 0.032072 -2.110600 15 16 0 2.060586 -0.345915 0.263737 16 8 0 1.804113 1.077136 0.394091 17 8 0 1.791444 -1.420787 1.161152 18 1 0 0.841969 -1.708853 -1.852182 19 1 0 0.929039 1.971451 -1.366476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353584 0.000000 3 C 2.457258 1.459645 0.000000 4 C 2.861508 2.503946 1.460313 0.000000 5 C 2.437529 2.823590 2.498072 1.460578 0.000000 6 C 1.448631 2.429957 2.849531 2.457487 1.354029 7 H 4.053787 2.710944 2.150954 3.452399 4.633608 8 H 1.087817 2.138024 3.457227 3.948294 3.397226 9 H 2.134675 1.090371 2.182389 3.476388 3.913794 10 C 3.692133 2.455823 1.368457 2.462834 3.761321 11 C 4.230049 3.772721 2.474584 1.374305 2.460998 12 H 3.438152 3.913088 3.472276 2.183450 1.089600 13 H 2.180177 3.392269 3.938710 3.457643 2.136624 14 H 4.932156 4.229019 2.791086 2.162536 3.445824 15 S 4.886057 4.261666 3.168928 2.810840 3.762219 16 O 4.661370 3.703013 2.656795 3.002458 4.196658 17 O 4.859429 4.587683 3.821492 3.252174 3.663636 18 H 4.870223 4.642937 3.463869 2.146848 2.698973 19 H 4.614348 3.457907 2.169929 2.778758 4.218277 6 7 8 9 10 6 C 0.000000 7 H 4.862468 0.000000 8 H 2.180868 4.776377 0.000000 9 H 3.433313 2.462561 2.495510 0.000000 10 C 4.214415 1.083269 4.590157 2.658910 0.000000 11 C 3.696434 3.951544 5.315904 4.643424 2.885704 12 H 2.134532 5.577776 4.306865 5.003194 4.634337 13 H 1.090113 5.925260 2.463595 4.305263 5.303139 14 H 4.604396 3.719791 6.013982 4.934284 2.694786 15 S 4.667337 3.810434 5.857974 4.879648 3.115416 16 O 4.867622 2.528857 5.574742 4.038653 2.102434 17 O 4.435887 4.808863 5.729134 5.301821 4.155330 18 H 4.045040 5.028430 5.929558 5.588962 3.966974 19 H 4.923905 1.811468 5.570206 3.720841 1.084546 11 12 13 14 15 11 C 0.000000 12 H 2.664223 0.000000 13 H 4.593158 2.491027 0.000000 14 H 1.083731 3.705810 5.557822 0.000000 15 S 2.325868 4.091791 5.550947 2.545596 0.000000 16 O 2.870395 4.822347 5.871087 2.775257 1.451842 17 O 3.032097 3.823756 5.116284 3.624506 1.425883 18 H 1.082707 2.443850 4.762405 1.801006 2.796379 19 H 2.681978 4.921768 6.007152 2.098088 3.050930 16 17 18 19 16 O 0.000000 17 O 2.613075 0.000000 18 H 3.705832 3.172486 0.000000 19 H 2.159896 4.317398 3.713236 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778362 0.149485 -0.767044 2 6 0 1.935341 1.173867 -0.498442 3 6 0 0.762443 0.998480 0.352506 4 6 0 0.489723 -0.335339 0.880772 5 6 0 1.428204 -1.401819 0.541418 6 6 0 2.515833 -1.170554 -0.231223 7 1 0 -0.058971 2.949322 -0.029724 8 1 0 3.661264 0.279866 -1.389003 9 1 0 2.109061 2.172067 -0.901342 10 6 0 -0.129787 2.021619 0.525095 11 6 0 -0.678342 -0.621084 1.546121 12 1 0 1.215583 -2.393784 0.938941 13 1 0 3.220089 -1.965629 -0.476633 14 1 0 -1.245148 0.128755 2.085514 15 16 0 -2.065323 -0.279686 -0.289470 16 8 0 -1.767105 1.132239 -0.448777 17 8 0 -1.816750 -1.381920 -1.159201 18 1 0 -0.909722 -1.627678 1.870910 19 1 0 -0.886811 2.041564 1.301469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575155 0.8108165 0.6889627 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0681574019 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: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\XylyleneDAENDO1-1-1-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000686 0.000109 0.000551 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825276460E-02 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003144 -0.000009401 -0.000000634 2 6 0.000009068 0.000003351 -0.000009470 3 6 -0.000035454 -0.000026821 -0.000007019 4 6 -0.000011774 0.000004673 0.000018371 5 6 0.000006589 0.000000801 -0.000003056 6 6 -0.000003444 0.000005965 0.000004964 7 1 -0.000015702 0.000007648 0.000000763 8 1 0.000000582 -0.000000227 0.000000289 9 1 -0.000000136 -0.000000112 -0.000000308 10 6 0.000061200 0.000005195 0.000020991 11 6 0.000019264 0.000010617 0.000005117 12 1 -0.000000784 0.000000502 -0.000001461 13 1 -0.000000077 0.000000178 -0.000000217 14 1 -0.000002968 -0.000002696 0.000000620 15 16 -0.000006717 -0.000039374 -0.000015453 16 8 -0.000012375 0.000037926 -0.000009675 17 8 -0.000000125 0.000001260 -0.000002020 18 1 0.000000985 0.000002060 0.000005622 19 1 -0.000004989 -0.000001546 -0.000007425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061200 RMS 0.000014280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000045300 RMS 0.000012864 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07311 0.00253 0.00798 0.00854 0.01102 Eigenvalues --- 0.01345 0.01699 0.01875 0.02227 0.02280 Eigenvalues --- 0.02461 0.02696 0.02799 0.03039 0.03180 Eigenvalues --- 0.03593 0.06264 0.07777 0.07920 0.08548 Eigenvalues --- 0.09539 0.10295 0.10799 0.10942 0.11155 Eigenvalues --- 0.11258 0.13766 0.14830 0.14999 0.16483 Eigenvalues --- 0.19247 0.22376 0.24705 0.26263 0.26360 Eigenvalues --- 0.26803 0.27164 0.27488 0.28003 0.28063 Eigenvalues --- 0.29576 0.40511 0.41514 0.43179 0.45973 Eigenvalues --- 0.49279 0.58323 0.63881 0.66698 0.70563 Eigenvalues --- 0.82890 Eigenvectors required to have negative eigenvalues: R14 D27 D19 D22 D29 1 -0.65024 -0.26526 0.24416 0.24310 -0.20517 R18 A29 A22 D30 R20 1 0.19341 -0.16973 0.16075 0.15949 -0.15780 RFO step: Lambda0=5.994984253D-08 Lambda=-5.59069513D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024976 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 0.00001 0.00000 -0.00001 -0.00001 2.55789 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75833 -0.00001 0.00000 0.00002 0.00002 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75959 -0.00003 0.00000 0.00004 0.00004 2.75963 R7 2.58601 0.00002 0.00000 -0.00002 -0.00002 2.58599 R8 2.76009 -0.00001 0.00000 0.00002 0.00002 2.76011 R9 2.59706 0.00001 0.00000 -0.00004 -0.00004 2.59702 R10 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R11 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04708 0.00001 0.00000 0.00002 0.00002 2.04710 R14 3.97302 -0.00002 0.00000 0.00102 0.00102 3.97404 R15 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R16 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R17 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04602 R18 2.74358 0.00004 0.00000 -0.00003 -0.00003 2.74356 R19 2.69453 0.00000 0.00000 -0.00002 -0.00002 2.69451 R20 4.08161 -0.00001 0.00000 -0.00002 -0.00002 4.08159 A1 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A4 2.12376 0.00000 0.00000 0.00002 0.00002 2.12377 A5 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11796 A6 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A7 2.06089 0.00000 0.00000 -0.00003 -0.00003 2.06086 A8 2.10319 0.00002 0.00000 -0.00003 -0.00003 2.10317 A9 2.11240 -0.00003 0.00000 0.00005 0.00005 2.11245 A10 2.05204 0.00001 0.00000 0.00001 0.00001 2.05205 A11 2.12207 -0.00002 0.00000 0.00001 0.00001 2.12208 A12 2.10224 0.00002 0.00000 0.00000 0.00000 2.10224 A13 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12233 A14 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A15 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00001 0.00001 2.12096 A19 2.13302 0.00000 0.00000 -0.00010 -0.00010 2.13292 A20 1.70425 -0.00004 0.00000 0.00002 0.00002 1.70427 A21 2.16414 0.00000 0.00000 0.00002 0.00002 2.16416 A22 1.74766 0.00005 0.00000 0.00041 0.00041 1.74807 A23 1.97852 0.00000 0.00000 0.00008 0.00008 1.97860 A24 2.14317 0.00000 0.00000 0.00001 0.00001 2.14318 A25 2.11784 0.00000 0.00000 0.00001 0.00001 2.11786 A26 1.96296 0.00000 0.00000 0.00005 0.00005 1.96301 A27 2.27710 0.00000 0.00000 0.00004 0.00004 2.27714 A28 2.11827 -0.00003 0.00000 -0.00006 -0.00006 2.11821 A29 1.98693 -0.00002 0.00000 0.00009 0.00009 1.98702 D1 0.02342 0.00000 0.00000 -0.00008 -0.00008 0.02334 D2 -3.12939 0.00000 0.00000 -0.00005 -0.00005 -3.12944 D3 -3.12586 0.00000 0.00000 -0.00007 -0.00007 -3.12593 D4 0.00451 0.00000 0.00000 -0.00004 -0.00004 0.00448 D5 0.00161 0.00000 0.00000 -0.00003 -0.00003 0.00158 D6 3.13798 0.00000 0.00000 0.00001 0.00001 3.13799 D7 -3.13259 0.00000 0.00000 -0.00005 -0.00005 -3.13264 D8 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D9 -0.03435 -0.00001 0.00000 0.00017 0.00017 -0.03418 D10 -3.05306 0.00000 0.00000 0.00020 0.00020 -3.05286 D11 3.11799 0.00000 0.00000 0.00014 0.00014 3.11813 D12 0.09928 0.00001 0.00000 0.00017 0.00017 0.09945 D13 0.02065 0.00000 0.00000 -0.00014 -0.00014 0.02051 D14 -2.99610 0.00001 0.00000 -0.00029 -0.00029 -2.99638 D15 3.03869 0.00000 0.00000 -0.00018 -0.00018 3.03851 D16 0.02194 0.00000 0.00000 -0.00033 -0.00033 0.02161 D17 0.10943 0.00000 0.00000 -0.00019 -0.00019 0.10925 D18 1.97906 0.00003 0.00000 0.00030 0.00030 1.97936 D19 -2.89198 0.00001 0.00000 -0.00025 -0.00025 -2.89223 D20 -2.90562 0.00001 0.00000 -0.00014 -0.00014 -2.90576 D21 -1.03599 0.00004 0.00000 0.00034 0.00034 -1.03565 D22 0.37615 0.00002 0.00000 -0.00020 -0.00020 0.37595 D23 0.00294 0.00000 0.00000 0.00003 0.00003 0.00298 D24 -3.14008 0.00000 0.00000 -0.00002 -0.00002 -3.14010 D25 3.02118 -0.00001 0.00000 0.00018 0.00018 3.02136 D26 -0.12184 -0.00001 0.00000 0.00013 0.00013 -0.12171 D27 -0.47155 0.00000 0.00000 0.00030 0.00030 -0.47125 D28 3.06043 -0.00001 0.00000 0.00005 0.00005 3.06047 D29 2.79843 0.00000 0.00000 0.00014 0.00014 2.79858 D30 0.04723 0.00000 0.00000 -0.00011 -0.00011 0.04712 D31 -0.01476 0.00000 0.00000 0.00005 0.00005 -0.01470 D32 3.13227 0.00000 0.00000 0.00001 0.00001 3.13228 D33 3.12832 0.00000 0.00000 0.00011 0.00011 3.12843 D34 -0.00784 0.00000 0.00000 0.00006 0.00006 -0.00777 D35 0.69751 0.00000 0.00000 -0.00027 -0.00027 0.69725 D36 2.87527 0.00000 0.00000 -0.00025 -0.00025 2.87502 D37 -1.78164 0.00000 0.00000 0.00013 0.00013 -1.78151 D38 -2.34463 0.00000 0.00000 0.00014 0.00014 -2.34449 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000839 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy= 2.021434D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4596 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(10,16) 2.1024 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0827 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,19) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2217 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8864 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8905 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6823 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3502 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9646 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0803 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5042 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0314 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5732 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5857 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4497 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6003 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0391 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3605 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8151 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6624 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5218 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.2132 -DE/DX = 0.0 ! ! A20 A(3,10,16) 97.6465 -DE/DX = 0.0 ! ! A21 A(3,10,19) 123.9958 -DE/DX = 0.0 ! ! A22 A(7,10,16) 100.1335 -DE/DX = 0.0 ! ! A23 A(7,10,19) 113.3608 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.7945 -DE/DX = 0.0 ! ! A25 A(4,11,18) 121.3435 -DE/DX = 0.0 ! ! A26 A(14,11,18) 112.4693 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4683 -DE/DX = 0.0 ! ! A28 A(10,16,15) 121.3679 -DE/DX = 0.0 ! ! A29 A(15,16,19) 113.8428 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.342 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.3008 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.0986 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2586 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0924 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7929 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4843 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2162 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.968 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.9276 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.6479 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 5.6883 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1832 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -171.6636 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 174.1039 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2571 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 6.27 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 113.3919 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -165.6984 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.4798 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -59.3579 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 21.5518 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1686 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9131 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.1006 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -6.9811 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -27.0178 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 175.3495 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 160.3385 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) 2.7058 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.8455 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.4657 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.2398 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.4491 -DE/DX = 0.0 ! ! D35 D(3,10,16,15) 39.9646 -DE/DX = 0.0 ! ! D36 D(7,10,16,15) 164.7408 -DE/DX = 0.0 ! ! D37 D(17,15,16,10) -102.0803 -DE/DX = 0.0 ! ! D38 D(17,15,16,19) -134.3376 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763103 0.231244 0.785727 2 6 0 -1.894847 1.224971 0.484351 3 6 0 -0.737527 0.997241 -0.375482 4 6 0 -0.508721 -0.355338 -0.876173 5 6 0 -1.472738 -1.386834 -0.502035 6 6 0 -2.544186 -1.107446 0.277283 7 1 0 0.142916 2.932086 -0.047155 8 1 0 -3.634544 0.400608 1.414417 9 1 0 -2.035626 2.236518 0.866271 10 6 0 0.181020 1.990491 -0.581399 11 6 0 0.642865 -0.689038 -1.547892 12 1 0 -1.292836 -2.393134 -0.879160 13 1 0 -3.267566 -1.876479 0.548679 14 1 0 1.224099 0.032072 -2.110600 15 16 0 2.060586 -0.345915 0.263737 16 8 0 1.804113 1.077136 0.394091 17 8 0 1.791444 -1.420787 1.161152 18 1 0 0.841969 -1.708853 -1.852182 19 1 0 0.929039 1.971451 -1.366476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353584 0.000000 3 C 2.457258 1.459645 0.000000 4 C 2.861508 2.503946 1.460313 0.000000 5 C 2.437529 2.823590 2.498072 1.460578 0.000000 6 C 1.448631 2.429957 2.849531 2.457487 1.354029 7 H 4.053787 2.710944 2.150954 3.452399 4.633608 8 H 1.087817 2.138024 3.457227 3.948294 3.397226 9 H 2.134675 1.090371 2.182389 3.476388 3.913794 10 C 3.692133 2.455823 1.368457 2.462834 3.761321 11 C 4.230049 3.772721 2.474584 1.374305 2.460998 12 H 3.438152 3.913088 3.472276 2.183450 1.089600 13 H 2.180177 3.392269 3.938710 3.457643 2.136624 14 H 4.932156 4.229019 2.791086 2.162536 3.445824 15 S 4.886057 4.261666 3.168928 2.810840 3.762219 16 O 4.661370 3.703013 2.656795 3.002458 4.196658 17 O 4.859429 4.587683 3.821492 3.252174 3.663636 18 H 4.870223 4.642937 3.463869 2.146848 2.698973 19 H 4.614348 3.457907 2.169929 2.778758 4.218277 6 7 8 9 10 6 C 0.000000 7 H 4.862468 0.000000 8 H 2.180868 4.776377 0.000000 9 H 3.433313 2.462561 2.495510 0.000000 10 C 4.214415 1.083269 4.590157 2.658910 0.000000 11 C 3.696434 3.951544 5.315904 4.643424 2.885704 12 H 2.134532 5.577776 4.306865 5.003194 4.634337 13 H 1.090113 5.925260 2.463595 4.305263 5.303139 14 H 4.604396 3.719791 6.013982 4.934284 2.694786 15 S 4.667337 3.810434 5.857974 4.879648 3.115416 16 O 4.867622 2.528857 5.574742 4.038653 2.102434 17 O 4.435887 4.808863 5.729134 5.301821 4.155330 18 H 4.045040 5.028430 5.929558 5.588962 3.966974 19 H 4.923905 1.811468 5.570206 3.720841 1.084546 11 12 13 14 15 11 C 0.000000 12 H 2.664223 0.000000 13 H 4.593158 2.491027 0.000000 14 H 1.083731 3.705810 5.557822 0.000000 15 S 2.325868 4.091791 5.550947 2.545596 0.000000 16 O 2.870395 4.822347 5.871087 2.775257 1.451842 17 O 3.032097 3.823756 5.116284 3.624506 1.425883 18 H 1.082707 2.443850 4.762405 1.801006 2.796379 19 H 2.681978 4.921768 6.007152 2.098088 3.050930 16 17 18 19 16 O 0.000000 17 O 2.613075 0.000000 18 H 3.705832 3.172486 0.000000 19 H 2.159896 4.317398 3.713236 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778362 0.149485 -0.767044 2 6 0 1.935341 1.173867 -0.498442 3 6 0 0.762443 0.998480 0.352506 4 6 0 0.489723 -0.335339 0.880772 5 6 0 1.428204 -1.401819 0.541418 6 6 0 2.515833 -1.170554 -0.231223 7 1 0 -0.058971 2.949322 -0.029724 8 1 0 3.661264 0.279866 -1.389003 9 1 0 2.109061 2.172067 -0.901342 10 6 0 -0.129787 2.021619 0.525095 11 6 0 -0.678342 -0.621084 1.546121 12 1 0 1.215583 -2.393784 0.938941 13 1 0 3.220089 -1.965629 -0.476633 14 1 0 -1.245148 0.128755 2.085514 15 16 0 -2.065323 -0.279686 -0.289470 16 8 0 -1.767105 1.132239 -0.448777 17 8 0 -1.816750 -1.381920 -1.159201 18 1 0 -0.909722 -1.627678 1.870910 19 1 0 -0.886811 2.041564 1.301469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575155 0.8108165 0.6889627 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08154 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56411 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43962 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00814 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23314 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209099 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079218 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142049 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808390 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243049 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058269 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.852577 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846396 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856489 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101318 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529693 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838218 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857458 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826680 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808465 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645433 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621900 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826406 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.848893 Mulliken charges: 1 1 C -0.209099 2 C -0.079218 3 C -0.142049 4 C 0.191610 5 C -0.243049 6 C -0.058269 7 H 0.147423 8 H 0.153604 9 H 0.143511 10 C -0.101318 11 C -0.529693 12 H 0.161782 13 H 0.142542 14 H 0.173320 15 S 1.191535 16 O -0.645433 17 O -0.621900 18 H 0.173594 19 H 0.151107 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055495 2 C 0.064292 3 C -0.142049 4 C 0.191610 5 C -0.081266 6 C 0.084273 10 C 0.197212 11 C -0.182779 15 S 1.191535 16 O -0.645433 17 O -0.621900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4324 Y= 1.3988 Z= 2.4959 Tot= 2.8937 N-N= 3.410681574019D+02 E-N=-6.107164159812D+02 KE=-3.438866280397D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C8H8O2S1|EM2015|02-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity||Title Card Required||0,1|C,-2.763102673,0.2312437295,0.7857269799|C,-1.8948466627 ,1.2249711198,0.484351139|C,-0.7375268218,0.9972409662,-0.3754820329|C ,-0.5087213085,-0.3553384347,-0.8761729639|C,-1.4727375467,-1.38683357 56,-0.5020354186|C,-2.5441858374,-1.1074461967,0.2772829481|H,0.142915 641,2.9320862626,-0.0471552188|H,-3.6345442727,0.4006081247,1.41441697 88|H,-2.0356262746,2.236518408,0.8662712309|C,0.1810199735,1.990490743 8,-0.5813994956|C,0.6428653955,-0.6890382627,-1.5478921147|H,-1.292835 7998,-2.393133778,-0.8791595434|H,-3.2675658743,-1.8764792173,0.548678 8061|H,1.2240990879,0.0320717854,-2.1106001698|S,2.0605855006,-0.34591 53481,0.2637369865|O,1.8041129636,1.077135863,0.394090995|O,1.79144406 ,-1.4207872202,1.1611523366|H,0.8419687328,-1.7088525411,-1.8521817177 |H,0.9290387166,1.9714505714,-1.3664757255||Version=EM64W-G09RevD.01|S tate=1-A|HF=-0.0054083|RMSD=8.235e-009|RMSF=1.428e-005|Dipole=-0.16620 92,0.5326846,-0.9923156|PG=C01 [X(C8H8O2S1)]||@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 19:31:13 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\XylyleneDAENDO1-1-1-PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.763102673,0.2312437295,0.7857269799 C,0,-1.8948466627,1.2249711198,0.484351139 C,0,-0.7375268218,0.9972409662,-0.3754820329 C,0,-0.5087213085,-0.3553384347,-0.8761729639 C,0,-1.4727375467,-1.3868335756,-0.5020354186 C,0,-2.5441858374,-1.1074461967,0.2772829481 H,0,0.142915641,2.9320862626,-0.0471552188 H,0,-3.6345442727,0.4006081247,1.4144169788 H,0,-2.0356262746,2.236518408,0.8662712309 C,0,0.1810199735,1.9904907438,-0.5813994956 C,0,0.6428653955,-0.6890382627,-1.5478921147 H,0,-1.2928357998,-2.393133778,-0.8791595434 H,0,-3.2675658743,-1.8764792173,0.5486788061 H,0,1.2240990879,0.0320717854,-2.1106001698 S,0,2.0605855006,-0.3459153481,0.2637369865 O,0,1.8041129636,1.077135863,0.394090995 O,0,1.79144406,-1.4207872202,1.1611523366 H,0,0.8419687328,-1.7088525411,-1.8521817177 H,0,0.9290387166,1.9714505714,-1.3664757255 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4596 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3685 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(10,16) 2.1024 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! R20 R(16,19) 2.1599 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2217 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8864 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.8905 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6823 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3502 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9646 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0803 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5042 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.0314 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5732 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.5857 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4497 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6003 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0391 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3605 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8151 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6624 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5218 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.2132 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 97.6465 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 123.9958 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 100.1335 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 113.3608 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 122.7945 calculate D2E/DX2 analytically ! ! A25 A(4,11,18) 121.3435 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 112.4693 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4683 calculate D2E/DX2 analytically ! ! A28 A(10,16,15) 121.3679 calculate D2E/DX2 analytically ! ! A29 A(15,16,19) 113.8428 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.342 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.3008 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.0986 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.2586 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0924 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7929 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4843 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2162 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.968 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.9276 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.6479 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 5.6883 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1832 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -171.6636 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 174.1039 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2571 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 6.27 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 113.3919 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -165.6984 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -166.4798 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -59.3579 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 21.5518 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1686 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.9131 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.1006 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -6.9811 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -27.0178 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 175.3495 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 160.3385 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) 2.7058 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.8455 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.4657 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.2398 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4491 calculate D2E/DX2 analytically ! ! D35 D(3,10,16,15) 39.9646 calculate D2E/DX2 analytically ! ! D36 D(7,10,16,15) 164.7408 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,10) -102.0803 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,19) -134.3376 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763103 0.231244 0.785727 2 6 0 -1.894847 1.224971 0.484351 3 6 0 -0.737527 0.997241 -0.375482 4 6 0 -0.508721 -0.355338 -0.876173 5 6 0 -1.472738 -1.386834 -0.502035 6 6 0 -2.544186 -1.107446 0.277283 7 1 0 0.142916 2.932086 -0.047155 8 1 0 -3.634544 0.400608 1.414417 9 1 0 -2.035626 2.236518 0.866271 10 6 0 0.181020 1.990491 -0.581399 11 6 0 0.642865 -0.689038 -1.547892 12 1 0 -1.292836 -2.393134 -0.879160 13 1 0 -3.267566 -1.876479 0.548679 14 1 0 1.224099 0.032072 -2.110600 15 16 0 2.060586 -0.345915 0.263737 16 8 0 1.804113 1.077136 0.394091 17 8 0 1.791444 -1.420787 1.161152 18 1 0 0.841969 -1.708853 -1.852182 19 1 0 0.929039 1.971451 -1.366476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353584 0.000000 3 C 2.457258 1.459645 0.000000 4 C 2.861508 2.503946 1.460313 0.000000 5 C 2.437529 2.823590 2.498072 1.460578 0.000000 6 C 1.448631 2.429957 2.849531 2.457487 1.354029 7 H 4.053787 2.710944 2.150954 3.452399 4.633608 8 H 1.087817 2.138024 3.457227 3.948294 3.397226 9 H 2.134675 1.090371 2.182389 3.476388 3.913794 10 C 3.692133 2.455823 1.368457 2.462834 3.761321 11 C 4.230049 3.772721 2.474584 1.374305 2.460998 12 H 3.438152 3.913088 3.472276 2.183450 1.089600 13 H 2.180177 3.392269 3.938710 3.457643 2.136624 14 H 4.932156 4.229019 2.791086 2.162536 3.445824 15 S 4.886057 4.261666 3.168928 2.810840 3.762219 16 O 4.661370 3.703013 2.656795 3.002458 4.196658 17 O 4.859429 4.587683 3.821492 3.252174 3.663636 18 H 4.870223 4.642937 3.463869 2.146848 2.698973 19 H 4.614348 3.457907 2.169929 2.778758 4.218277 6 7 8 9 10 6 C 0.000000 7 H 4.862468 0.000000 8 H 2.180868 4.776377 0.000000 9 H 3.433313 2.462561 2.495510 0.000000 10 C 4.214415 1.083269 4.590157 2.658910 0.000000 11 C 3.696434 3.951544 5.315904 4.643424 2.885704 12 H 2.134532 5.577776 4.306865 5.003194 4.634337 13 H 1.090113 5.925260 2.463595 4.305263 5.303139 14 H 4.604396 3.719791 6.013982 4.934284 2.694786 15 S 4.667337 3.810434 5.857974 4.879648 3.115416 16 O 4.867622 2.528857 5.574742 4.038653 2.102434 17 O 4.435887 4.808863 5.729134 5.301821 4.155330 18 H 4.045040 5.028430 5.929558 5.588962 3.966974 19 H 4.923905 1.811468 5.570206 3.720841 1.084546 11 12 13 14 15 11 C 0.000000 12 H 2.664223 0.000000 13 H 4.593158 2.491027 0.000000 14 H 1.083731 3.705810 5.557822 0.000000 15 S 2.325868 4.091791 5.550947 2.545596 0.000000 16 O 2.870395 4.822347 5.871087 2.775257 1.451842 17 O 3.032097 3.823756 5.116284 3.624506 1.425883 18 H 1.082707 2.443850 4.762405 1.801006 2.796379 19 H 2.681978 4.921768 6.007152 2.098088 3.050930 16 17 18 19 16 O 0.000000 17 O 2.613075 0.000000 18 H 3.705832 3.172486 0.000000 19 H 2.159896 4.317398 3.713236 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778362 0.149485 -0.767044 2 6 0 1.935341 1.173867 -0.498442 3 6 0 0.762443 0.998480 0.352506 4 6 0 0.489723 -0.335339 0.880772 5 6 0 1.428204 -1.401819 0.541418 6 6 0 2.515833 -1.170554 -0.231223 7 1 0 -0.058971 2.949322 -0.029724 8 1 0 3.661264 0.279866 -1.389003 9 1 0 2.109061 2.172067 -0.901342 10 6 0 -0.129787 2.021619 0.525095 11 6 0 -0.678342 -0.621084 1.546121 12 1 0 1.215583 -2.393784 0.938941 13 1 0 3.220089 -1.965629 -0.476633 14 1 0 -1.245148 0.128755 2.085514 15 16 0 -2.065323 -0.279686 -0.289470 16 8 0 -1.767105 1.132239 -0.448777 17 8 0 -1.816750 -1.381920 -1.159201 18 1 0 -0.909722 -1.627678 1.870910 19 1 0 -0.886811 2.041564 1.301469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575155 0.8108165 0.6889627 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0681574019 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: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\XylyleneDAENDO1-1-1-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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825276960E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.76D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56411 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43962 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00814 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23314 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209099 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079218 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142049 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808390 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243049 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058269 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.852577 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846396 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856489 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101318 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529693 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838218 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857458 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826680 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808465 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645433 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621900 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826406 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.848893 Mulliken charges: 1 1 C -0.209099 2 C -0.079218 3 C -0.142049 4 C 0.191610 5 C -0.243049 6 C -0.058269 7 H 0.147423 8 H 0.153604 9 H 0.143511 10 C -0.101318 11 C -0.529693 12 H 0.161782 13 H 0.142542 14 H 0.173320 15 S 1.191535 16 O -0.645433 17 O -0.621900 18 H 0.173594 19 H 0.151107 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055495 2 C 0.064292 3 C -0.142049 4 C 0.191610 5 C -0.081266 6 C 0.084273 10 C 0.197212 11 C -0.182779 15 S 1.191535 16 O -0.645433 17 O -0.621900 APT charges: 1 1 C -0.388985 2 C 0.002424 3 C -0.389598 4 C 0.421923 5 C -0.377350 6 C 0.092286 7 H 0.187644 8 H 0.194634 9 H 0.161252 10 C 0.035812 11 C -0.820346 12 H 0.181021 13 H 0.172856 14 H 0.186398 15 S 1.084136 16 O -0.518979 17 O -0.584897 18 H 0.226147 19 H 0.133613 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194351 2 C 0.163676 3 C -0.389598 4 C 0.421923 5 C -0.196328 6 C 0.265141 10 C 0.357069 11 C -0.407802 15 S 1.084136 16 O -0.518979 17 O -0.584897 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4324 Y= 1.3988 Z= 2.4959 Tot= 2.8937 N-N= 3.410681574019D+02 E-N=-6.107164159669D+02 KE=-3.438866280310D+01 Exact polarizability: 132.272 -0.513 127.145 -18.886 -2.743 60.012 Approx polarizability: 99.492 -5.269 124.260 -19.015 1.586 50.928 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 --- -334.1809 -1.2352 -0.4540 -0.0139 0.8336 1.0988 Low frequencies --- 1.7711 63.4859 84.1583 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2455675 16.0745880 44.7046166 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 -- -334.1809 63.4859 84.1583 Red. masses -- 7.0707 7.4428 5.2907 Frc consts -- 0.4652 0.0177 0.0221 IR Inten -- 32.7495 1.6151 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 2 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 3 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 4 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 5 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 6 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 7 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 8 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 9 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 10 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 11 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 12 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 13 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 14 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 15 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 16 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 17 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 18 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 19 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 4 5 6 A A A Frequencies -- 115.2187 176.8264 224.0562 Red. masses -- 6.5552 8.9223 4.8692 Frc consts -- 0.0513 0.1644 0.1440 IR Inten -- 2.6432 1.3554 19.2820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 2 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 3 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 4 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 5 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 6 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 7 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 8 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 9 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 10 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 11 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 12 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 13 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 14 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 15 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 16 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 17 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 18 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 19 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 7 8 9 A A A Frequencies -- 242.7365 295.1836 304.7814 Red. masses -- 3.9096 14.1812 9.0893 Frc consts -- 0.1357 0.7280 0.4975 IR Inten -- 0.1962 60.3718 70.8840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 2 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 3 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 4 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 5 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 6 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 7 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 8 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 9 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 10 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 11 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 12 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 13 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 14 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 15 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.01 0.18 16 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 17 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 18 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 19 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 10 11 12 A A A Frequencies -- 348.8045 420.3220 434.7593 Red. masses -- 2.7524 2.6375 2.5785 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.3285 2.7154 9.3378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.04 -0.07 0.10 0.08 0.08 0.10 2 6 -0.05 -0.01 0.01 0.03 -0.01 -0.09 -0.06 -0.01 -0.05 3 6 -0.05 0.01 0.03 -0.01 0.13 -0.09 -0.09 -0.11 -0.12 4 6 -0.06 0.01 0.04 0.06 0.15 -0.01 -0.03 -0.07 0.03 5 6 -0.03 0.03 -0.01 -0.03 0.06 0.06 0.10 0.02 0.13 6 6 -0.02 0.02 0.01 -0.07 -0.10 -0.03 -0.09 0.01 -0.15 7 1 0.29 0.05 -0.34 -0.32 0.10 0.21 0.21 0.04 0.08 8 1 -0.02 0.04 0.02 0.16 -0.09 0.26 0.29 0.19 0.41 9 1 -0.06 -0.01 -0.01 0.10 -0.07 -0.17 -0.07 0.03 0.02 10 6 0.10 0.17 -0.16 -0.11 0.02 0.09 0.10 0.02 0.02 11 6 0.02 -0.24 0.05 0.11 -0.11 -0.05 -0.08 0.02 -0.02 12 1 -0.03 0.01 -0.04 -0.12 0.10 0.12 0.26 0.04 0.27 13 1 -0.02 0.02 0.02 -0.22 -0.19 -0.15 -0.26 -0.05 -0.46 14 1 -0.12 -0.43 0.14 -0.06 -0.33 0.07 -0.09 0.11 -0.14 15 16 -0.03 0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 0.01 16 8 0.09 -0.02 0.07 0.02 -0.01 -0.03 0.01 -0.01 -0.01 17 8 0.03 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.17 -0.34 -0.15 0.32 -0.22 -0.22 -0.11 0.07 0.12 19 1 0.04 0.44 -0.24 -0.01 -0.21 0.20 0.11 0.07 0.03 13 14 15 A A A Frequencies -- 448.0837 490.1273 558.0336 Red. masses -- 2.8208 4.8941 6.7866 Frc consts -- 0.3337 0.6927 1.2452 IR Inten -- 6.1216 0.6724 1.6898 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.07 0.16 0.05 -0.14 -0.22 0.12 0.12 2 6 -0.09 -0.05 -0.12 0.17 0.04 -0.10 0.02 0.34 -0.11 3 6 0.11 0.01 0.19 0.15 -0.10 -0.08 0.15 -0.04 -0.07 4 6 0.12 0.03 0.21 -0.16 0.04 0.11 0.14 -0.07 -0.05 5 6 -0.02 -0.01 -0.06 -0.13 0.16 0.02 -0.11 -0.30 0.15 6 6 0.00 0.01 -0.03 -0.11 0.18 0.05 -0.24 0.08 0.14 7 1 -0.07 -0.16 -0.26 -0.12 -0.15 0.09 0.07 -0.11 -0.10 8 1 0.09 0.07 0.10 0.16 -0.12 -0.15 -0.17 -0.14 0.13 9 1 -0.36 -0.14 -0.46 0.10 0.08 -0.02 0.01 0.31 -0.13 10 6 0.03 -0.02 -0.02 0.07 -0.21 0.00 0.12 -0.10 -0.07 11 6 -0.06 0.03 -0.07 -0.13 -0.12 0.13 0.14 -0.03 -0.10 12 1 -0.19 -0.09 -0.37 -0.05 0.11 -0.03 -0.13 -0.30 0.09 13 1 -0.13 -0.04 -0.23 -0.16 0.07 0.18 -0.10 0.23 0.00 14 1 -0.04 0.01 -0.02 -0.27 -0.30 0.23 0.14 -0.03 -0.10 15 16 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 16 8 -0.06 0.01 -0.03 -0.03 0.01 -0.01 0.00 0.00 0.01 17 8 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 18 1 -0.17 0.00 -0.23 0.02 -0.21 -0.01 0.11 -0.03 -0.13 19 1 0.08 0.11 0.02 0.14 -0.40 0.09 0.13 -0.12 -0.07 16 17 18 A A A Frequencies -- 702.9855 711.1244 747.8459 Red. masses -- 1.1943 2.2554 1.1283 Frc consts -- 0.3477 0.6720 0.3718 IR Inten -- 23.6396 0.2120 5.8744 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 2 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 3 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 4 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 5 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 6 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 7 1 0.36 0.21 0.41 0.18 0.17 0.29 0.15 0.09 0.18 8 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 9 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 0.06 0.03 0.11 10 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 11 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 12 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 13 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 0.06 0.03 0.09 14 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 18 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 -0.12 -0.07 -0.12 19 20 21 A A A Frequencies -- 812.5994 821.9323 853.9672 Red. masses -- 1.2639 5.8116 2.9224 Frc consts -- 0.4917 2.3132 1.2557 IR Inten -- 41.4593 3.1859 32.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 2 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 3 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 4 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 5 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 6 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 7 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.13 0.02 8 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 9 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 10 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 11 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 12 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 13 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 14 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 16 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 17 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 18 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 19 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 22 23 24 A A A Frequencies -- 894.0227 898.2312 948.7226 Red. masses -- 2.9076 1.9602 1.5131 Frc consts -- 1.3693 0.9318 0.8024 IR Inten -- 60.1942 43.0022 4.0225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 -0.05 -0.02 0.00 2 6 0.02 0.05 -0.11 0.06 0.03 0.05 -0.03 -0.04 0.08 3 6 0.04 0.06 0.05 -0.03 0.00 -0.05 0.02 0.01 0.00 4 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 0.02 -0.02 0.00 5 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 -0.01 0.08 0.02 6 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 -0.04 0.02 -0.02 7 1 0.08 0.16 0.16 0.01 0.13 0.15 -0.32 0.21 0.22 8 1 0.26 0.00 0.33 -0.15 -0.08 -0.25 0.04 0.12 0.15 9 1 0.31 0.11 0.19 -0.23 -0.10 -0.41 -0.16 -0.09 -0.12 10 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 0.07 0.04 -0.09 11 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 0.04 -0.09 -0.02 12 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 -0.10 0.03 -0.11 13 1 -0.02 -0.02 -0.17 0.26 0.12 0.30 0.03 0.02 0.17 14 1 0.20 0.02 0.25 -0.10 -0.07 0.03 0.34 0.27 -0.13 15 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 16 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 0.01 0.00 17 8 0.02 -0.13 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 18 1 -0.03 0.02 0.30 0.09 -0.01 0.10 -0.28 0.07 0.16 19 1 -0.01 0.10 0.04 0.10 0.00 0.10 0.22 -0.48 0.12 25 26 27 A A A Frequencies -- 958.9986 962.0378 985.2737 Red. masses -- 1.5531 1.5213 1.6856 Frc consts -- 0.8416 0.8296 0.9641 IR Inten -- 3.9217 2.9297 2.9948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 0.03 0.02 0.05 -0.07 -0.03 -0.11 2 6 0.00 -0.03 0.08 -0.10 -0.07 -0.06 0.05 0.02 0.06 3 6 0.02 0.00 0.00 0.04 0.02 0.03 -0.01 -0.01 -0.02 4 6 -0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.02 5 6 0.05 -0.09 0.06 -0.03 -0.05 -0.06 -0.06 -0.01 -0.09 6 6 0.00 0.01 -0.02 0.04 0.04 0.05 0.08 0.03 0.13 7 1 -0.19 0.11 0.11 -0.22 0.16 0.17 0.03 -0.01 -0.01 8 1 0.14 0.19 0.22 -0.19 0.03 -0.25 0.27 0.09 0.41 9 1 -0.23 -0.09 -0.17 0.25 0.10 0.49 -0.16 -0.07 -0.25 10 6 0.03 0.03 -0.05 0.04 0.03 -0.07 -0.01 0.00 0.01 11 6 -0.03 0.12 0.02 0.00 0.02 0.01 0.01 -0.01 0.00 12 1 -0.06 -0.16 -0.21 0.22 0.03 0.27 0.21 0.10 0.34 13 1 0.13 0.11 -0.03 -0.17 -0.03 -0.33 -0.36 -0.16 -0.51 14 1 -0.37 -0.34 0.22 -0.13 -0.08 0.00 -0.01 0.04 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 17 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 0.39 -0.10 -0.21 0.10 -0.02 -0.04 -0.07 0.01 -0.02 19 1 0.14 -0.24 0.09 0.10 -0.36 0.03 0.00 0.05 0.01 28 29 30 A A A Frequencies -- 1037.4633 1054.8030 1106.1971 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2320 6.1884 5.2034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 2 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 4 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 5 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 7 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 8 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 9 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 10 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 11 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 12 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 13 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 14 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 17 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 19 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 31 32 33 A A A Frequencies -- 1167.2154 1185.7104 1194.5072 Red. masses -- 1.3589 13.4856 1.0618 Frc consts -- 1.0908 11.1706 0.8926 IR Inten -- 6.2828 185.4622 2.8531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 3 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 4 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 5 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 8 1 -0.13 0.54 -0.07 -0.07 0.31 -0.04 -0.14 0.62 -0.08 9 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 10 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 11 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 12 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 13 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 14 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 15 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 17 8 0.00 0.02 0.01 0.10 -0.44 -0.35 0.00 0.01 0.01 18 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 19 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 34 35 36 A A A Frequencies -- 1272.7794 1307.3418 1322.7384 Red. masses -- 1.3230 1.1621 1.1882 Frc consts -- 1.2628 1.1702 1.2249 IR Inten -- 1.4715 20.4061 25.6677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 2 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 3 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 4 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 5 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 6 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 7 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 8 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 9 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 10 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 12 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 13 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 14 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 19 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 37 38 39 A A A Frequencies -- 1359.2680 1382.5722 1446.7216 Red. masses -- 1.8929 1.9373 6.5329 Frc consts -- 2.0606 2.1818 8.0561 IR Inten -- 5.7086 11.0053 22.7552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 0.04 0.13 -0.06 -0.06 -0.16 0.08 2 6 -0.09 -0.04 0.07 -0.05 0.03 0.03 0.20 0.03 -0.15 3 6 0.08 0.04 -0.07 -0.06 -0.06 0.05 -0.23 -0.24 0.22 4 6 -0.04 0.09 0.01 -0.04 0.09 -0.01 -0.11 0.36 -0.02 5 6 0.08 -0.10 -0.02 -0.05 0.02 0.03 0.17 -0.18 -0.06 6 6 0.04 0.06 -0.04 -0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 -0.24 0.08 0.20 -0.26 0.08 0.18 -0.22 0.05 0.11 8 1 0.08 -0.42 0.06 0.09 -0.17 -0.01 -0.15 0.39 -0.01 9 1 0.13 -0.11 -0.05 0.46 -0.17 -0.25 -0.01 0.05 0.00 10 6 0.04 -0.07 0.00 0.06 -0.06 -0.02 0.05 0.00 -0.03 11 6 -0.06 -0.03 0.04 0.07 0.00 -0.05 0.05 -0.03 -0.03 12 1 -0.20 0.04 0.12 0.42 -0.20 -0.22 -0.05 -0.02 0.04 13 1 -0.25 -0.31 0.25 0.13 0.06 -0.10 -0.26 -0.20 0.23 14 1 0.15 0.24 -0.11 -0.04 -0.16 0.09 0.06 0.04 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 -0.11 -0.10 -0.24 0.15 0.15 -0.23 0.12 0.10 19 1 -0.06 0.42 -0.13 0.00 0.18 -0.07 0.02 -0.11 0.01 40 41 42 A A A Frequencies -- 1575.1171 1650.0630 1661.7785 Red. masses -- 8.4111 9.6650 9.8383 Frc consts -- 12.2951 15.5043 16.0072 IR Inten -- 116.2431 76.2486 9.7843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 -0.21 0.40 0.03 2 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 0.24 -0.29 -0.08 3 6 -0.21 0.38 0.00 -0.35 0.30 0.11 0.15 -0.18 -0.03 4 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 0.08 0.02 -0.04 5 6 0.16 0.00 -0.10 0.06 0.05 -0.06 0.31 0.07 -0.22 6 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 -0.31 -0.18 0.25 7 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 0.01 0.08 -0.06 8 1 -0.07 0.08 0.01 0.00 0.11 -0.04 -0.17 0.10 0.09 9 1 -0.19 0.03 0.11 -0.07 0.03 0.03 0.03 -0.19 0.05 10 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 -0.14 0.16 0.04 11 6 0.21 0.10 -0.20 -0.32 -0.07 0.20 -0.08 -0.01 0.05 12 1 -0.21 0.13 0.09 0.11 0.01 -0.06 0.05 0.15 -0.07 13 1 -0.08 -0.02 0.05 -0.01 0.11 -0.02 -0.18 0.03 0.11 14 1 0.16 -0.15 0.15 -0.15 0.15 0.03 -0.05 0.04 0.02 15 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 -0.04 0.00 19 1 0.21 0.06 0.01 0.18 0.04 -0.10 -0.11 -0.02 0.07 43 44 45 A A A Frequencies -- 1735.5320 2708.0614 2717.0689 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0520 4.7360 4.7624 IR Inten -- 37.2129 39.7761 50.7848 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 -0.01 0.01 0.53 -0.29 0.00 0.00 0.00 8 1 0.08 0.22 -0.12 0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.10 0.13 -0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 10 6 -0.01 0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 11 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 12 1 -0.04 0.18 -0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 13 1 0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 0.02 0.00 14 1 0.01 0.01 0.01 0.00 0.01 0.00 -0.44 0.52 0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 19 1 -0.01 0.01 -0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 2744.2758 2747.3633 2756.1484 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8147 53.2409 80.6943 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 2 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 6 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 7 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 8 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 9 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 13 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 14 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 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 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 19 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 49 50 51 A A A Frequencies -- 2761.8060 2765.5242 2775.8913 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7553 4.8363 4.7822 IR Inten -- 212.2547 203.1811 125.2228 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 2 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 6 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 7 1 0.04 0.61 -0.36 0.02 0.24 -0.14 -0.01 -0.15 0.09 8 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 9 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 10 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 11 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 12 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 13 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 14 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 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 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 19 1 -0.38 0.01 0.40 -0.15 0.00 0.15 0.09 0.00 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 1088.823152225.831832619.50493 X 0.99948 -0.01444 -0.02898 Y 0.01347 0.99935 -0.03331 Z 0.02944 0.03291 0.99902 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65752 0.81082 0.68896 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.7 (Joules/Mol) 82.82977 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.08 165.77 254.41 322.37 (Kelvin) 349.24 424.70 438.51 501.85 604.75 625.52 644.69 705.18 802.88 1011.44 1023.15 1075.98 1169.15 1182.58 1228.67 1286.30 1292.35 1365.00 1379.78 1384.16 1417.59 1492.68 1517.62 1591.57 1679.36 1705.97 1718.63 1831.24 1880.97 1903.12 1955.68 1989.21 2081.51 2266.24 2374.07 2390.93 2497.04 3896.29 3909.25 3948.40 3952.84 3965.48 3973.62 3978.97 3993.88 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095969 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090561 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.269 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.774 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.719858D-44 -44.142753 -101.642446 Total V=0 0.373092D+17 16.571816 38.158017 Vib (Bot) 0.932291D-58 -58.030448 -133.620045 Vib (Bot) 1 0.325138D+01 0.512067 1.179079 Vib (Bot) 2 0.244548D+01 0.388365 0.894242 Vib (Bot) 3 0.177557D+01 0.249339 0.574124 Vib (Bot) 4 0.113710D+01 0.055798 0.128479 Vib (Bot) 5 0.881318D+00 -0.054867 -0.126337 Vib (Bot) 6 0.806781D+00 -0.093244 -0.214703 Vib (Bot) 7 0.646002D+00 -0.189766 -0.436953 Vib (Bot) 8 0.622288D+00 -0.206008 -0.474352 Vib (Bot) 9 0.529358D+00 -0.276250 -0.636090 Vib (Bot) 10 0.417647D+00 -0.379191 -0.873119 Vib (Bot) 11 0.399278D+00 -0.398724 -0.918097 Vib (Bot) 12 0.383307D+00 -0.416453 -0.958918 Vib (Bot) 13 0.338254D+00 -0.470757 -1.083958 Vib (Bot) 14 0.279051D+00 -0.554316 -1.276360 Vib (V=0) 0.483194D+03 2.684121 6.180417 Vib (V=0) 1 0.378960D+01 0.578593 1.332260 Vib (V=0) 2 0.299607D+01 0.476553 1.097303 Vib (V=0) 3 0.234463D+01 0.370075 0.852128 Vib (V=0) 4 0.174217D+01 0.241091 0.555133 Vib (V=0) 5 0.151327D+01 0.179917 0.414275 Vib (V=0) 6 0.144916D+01 0.161115 0.370981 Vib (V=0) 7 0.131690D+01 0.119551 0.275277 Vib (V=0) 8 0.129827D+01 0.113367 0.261036 Vib (V=0) 9 0.122816D+01 0.089256 0.205519 Vib (V=0) 10 0.115148D+01 0.061257 0.141050 Vib (V=0) 11 0.113986D+01 0.056852 0.130907 Vib (V=0) 12 0.113002D+01 0.053086 0.122235 Vib (V=0) 13 0.110367D+01 0.042839 0.098640 Vib (V=0) 14 0.107260D+01 0.030437 0.070085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901947D+06 5.955181 13.712311 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003144 -0.000009404 -0.000000634 2 6 0.000009071 0.000003351 -0.000009471 3 6 -0.000035456 -0.000026823 -0.000007017 4 6 -0.000011777 0.000004673 0.000018373 5 6 0.000006590 0.000000803 -0.000003059 6 6 -0.000003445 0.000005967 0.000004966 7 1 -0.000015703 0.000007648 0.000000763 8 1 0.000000582 -0.000000227 0.000000289 9 1 -0.000000136 -0.000000112 -0.000000307 10 6 0.000061201 0.000005196 0.000020991 11 6 0.000019267 0.000010618 0.000005117 12 1 -0.000000784 0.000000502 -0.000001461 13 1 -0.000000076 0.000000178 -0.000000217 14 1 -0.000002969 -0.000002696 0.000000620 15 16 -0.000006717 -0.000039371 -0.000015458 16 8 -0.000012375 0.000037927 -0.000009671 17 8 -0.000000126 0.000001256 -0.000002021 18 1 0.000000984 0.000002060 0.000005621 19 1 -0.000004988 -0.000001546 -0.000007424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061201 RMS 0.000014281 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045306 RMS 0.000012865 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03927 0.00559 0.00704 0.00854 0.01075 Eigenvalues --- 0.01452 0.01750 0.01965 0.02274 0.02312 Eigenvalues --- 0.02665 0.02764 0.02889 0.03060 0.03300 Eigenvalues --- 0.03446 0.06441 0.07430 0.08136 0.08681 Eigenvalues --- 0.09754 0.10322 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13957 0.14789 0.14970 0.16478 Eigenvalues --- 0.19690 0.24027 0.26148 0.26251 0.26429 Eigenvalues --- 0.26929 0.27281 0.27437 0.28033 0.28419 Eigenvalues --- 0.31178 0.40349 0.41842 0.44149 0.46896 Eigenvalues --- 0.49349 0.60786 0.64171 0.67698 0.70872 Eigenvalues --- 0.89969 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D19 D29 1 -0.70875 -0.30533 0.29617 0.25692 -0.23909 R20 R18 A27 R9 D30 1 -0.17511 0.14866 -0.13247 0.12610 0.11692 Angle between quadratic step and forces= 90.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031371 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 0.00001 0.00000 -0.00001 -0.00001 2.55789 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75833 -0.00001 0.00000 0.00002 0.00002 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75959 -0.00003 0.00000 0.00004 0.00004 2.75963 R7 2.58601 0.00002 0.00000 -0.00003 -0.00003 2.58598 R8 2.76009 -0.00001 0.00000 0.00002 0.00002 2.76011 R9 2.59706 0.00001 0.00000 -0.00005 -0.00005 2.59701 R10 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R11 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04708 0.00001 0.00000 0.00002 0.00002 2.04710 R14 3.97302 -0.00002 0.00000 0.00110 0.00110 3.97413 R15 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R16 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R17 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R18 2.74358 0.00004 0.00000 -0.00003 -0.00003 2.74355 R19 2.69453 0.00000 0.00000 -0.00002 -0.00002 2.69451 R20 4.08161 -0.00001 0.00000 -0.00008 -0.00008 4.08153 A1 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A4 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A7 2.06089 0.00000 0.00000 -0.00003 -0.00003 2.06087 A8 2.10319 0.00002 0.00000 -0.00002 -0.00002 2.10318 A9 2.11240 -0.00003 0.00000 0.00004 0.00004 2.11244 A10 2.05204 0.00001 0.00000 0.00001 0.00001 2.05205 A11 2.12207 -0.00002 0.00000 0.00001 0.00001 2.12208 A12 2.10224 0.00002 0.00000 0.00000 0.00000 2.10224 A13 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12233 A14 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A15 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00001 0.00001 2.12096 A19 2.13302 0.00000 0.00000 -0.00010 -0.00010 2.13293 A20 1.70425 -0.00004 0.00000 0.00003 0.00003 1.70428 A21 2.16414 0.00000 0.00000 0.00002 0.00002 2.16416 A22 1.74766 0.00005 0.00000 0.00053 0.00053 1.74819 A23 1.97852 0.00000 0.00000 0.00008 0.00008 1.97860 A24 2.14317 0.00000 0.00000 0.00002 0.00002 2.14319 A25 2.11784 0.00000 0.00000 0.00002 0.00002 2.11786 A26 1.96296 0.00000 0.00000 0.00004 0.00004 1.96300 A27 2.27710 0.00000 0.00000 0.00005 0.00005 2.27715 A28 2.11827 -0.00003 0.00000 -0.00010 -0.00010 2.11817 A29 1.98693 -0.00002 0.00000 0.00005 0.00005 1.98698 D1 0.02342 0.00000 0.00000 -0.00007 -0.00007 0.02336 D2 -3.12939 0.00000 0.00000 -0.00003 -0.00003 -3.12942 D3 -3.12586 0.00000 0.00000 -0.00006 -0.00006 -3.12592 D4 0.00451 0.00000 0.00000 -0.00002 -0.00002 0.00449 D5 0.00161 0.00000 0.00000 -0.00006 -0.00006 0.00155 D6 3.13798 0.00000 0.00000 -0.00003 -0.00003 3.13795 D7 -3.13259 0.00000 0.00000 -0.00007 -0.00007 -3.13267 D8 0.00377 0.00000 0.00000 -0.00004 -0.00004 0.00373 D9 -0.03435 -0.00001 0.00000 0.00022 0.00022 -0.03413 D10 -3.05306 0.00000 0.00000 0.00022 0.00022 -3.05284 D11 3.11799 0.00000 0.00000 0.00018 0.00018 3.11818 D12 0.09928 0.00001 0.00000 0.00018 0.00018 0.09946 D13 0.02065 0.00000 0.00000 -0.00024 -0.00024 0.02041 D14 -2.99610 0.00001 0.00000 -0.00040 -0.00040 -2.99649 D15 3.03869 0.00000 0.00000 -0.00024 -0.00024 3.03844 D16 0.02194 0.00000 0.00000 -0.00040 -0.00040 0.02154 D17 0.10943 0.00000 0.00000 -0.00027 -0.00027 0.10917 D18 1.97906 0.00003 0.00000 0.00037 0.00037 1.97943 D19 -2.89198 0.00001 0.00000 -0.00025 -0.00025 -2.89224 D20 -2.90562 0.00001 0.00000 -0.00026 -0.00026 -2.90588 D21 -1.03599 0.00004 0.00000 0.00037 0.00037 -1.03562 D22 0.37615 0.00002 0.00000 -0.00025 -0.00025 0.37590 D23 0.00294 0.00000 0.00000 0.00012 0.00012 0.00306 D24 -3.14008 0.00000 0.00000 0.00008 0.00008 -3.14000 D25 3.02118 -0.00001 0.00000 0.00027 0.00027 3.02145 D26 -0.12184 -0.00001 0.00000 0.00024 0.00024 -0.12161 D27 -0.47155 0.00000 0.00000 0.00035 0.00035 -0.47120 D28 3.06043 -0.00001 0.00000 0.00010 0.00010 3.06052 D29 2.79843 0.00000 0.00000 0.00019 0.00019 2.79862 D30 0.04723 0.00000 0.00000 -0.00007 -0.00007 0.04716 D31 -0.01476 0.00000 0.00000 0.00004 0.00004 -0.01472 D32 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D33 3.12832 0.00000 0.00000 0.00008 0.00008 3.12840 D34 -0.00784 0.00000 0.00000 0.00004 0.00004 -0.00780 D35 0.69751 0.00000 0.00000 -0.00023 -0.00023 0.69728 D36 2.87527 0.00000 0.00000 -0.00018 -0.00018 2.87509 D37 -1.78164 0.00000 0.00000 0.00009 0.00009 -1.78155 D38 -2.34463 0.00000 0.00000 0.00012 0.00012 -2.34451 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000937 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy= 1.283013D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4596 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(10,16) 2.1024 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0827 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,19) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2217 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8864 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8905 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6823 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3502 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9646 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0803 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5042 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0314 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5732 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5857 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4497 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6003 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0391 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3605 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8151 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6624 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5218 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.2132 -DE/DX = 0.0 ! ! A20 A(3,10,16) 97.6465 -DE/DX = 0.0 ! ! A21 A(3,10,19) 123.9958 -DE/DX = 0.0 ! ! A22 A(7,10,16) 100.1335 -DE/DX = 0.0 ! ! A23 A(7,10,19) 113.3608 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.7945 -DE/DX = 0.0 ! ! A25 A(4,11,18) 121.3435 -DE/DX = 0.0 ! ! A26 A(14,11,18) 112.4693 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4683 -DE/DX = 0.0 ! ! A28 A(10,16,15) 121.3679 -DE/DX = 0.0 ! ! A29 A(15,16,19) 113.8428 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.342 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.3008 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.0986 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2586 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0924 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7929 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4843 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2162 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.968 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.9276 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.6479 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 5.6883 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1832 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -171.6636 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 174.1039 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2571 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 6.27 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 113.3919 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -165.6984 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.4798 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -59.3579 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 21.5518 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1686 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9131 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.1006 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -6.9811 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -27.0178 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 175.3495 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 160.3385 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) 2.7058 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.8455 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.4657 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.2398 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.4491 -DE/DX = 0.0 ! ! D35 D(3,10,16,15) 39.9646 -DE/DX = 0.0 ! ! D36 D(7,10,16,15) 164.7408 -DE/DX = 0.0 ! ! D37 D(17,15,16,10) -102.0803 -DE/DX = 0.0 ! ! 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