Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9100. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=H:\y3com\ME EXT\TSendoPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=2,75=-5,140=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=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=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 0.54642 -0.43484 1.74545 C 0.1667 0.77704 1.22663 C -0.73907 -1.56942 0.05239 C 0.08088 -1.6482 1.14959 H 1.2947 -0.49699 2.53802 H 0.49431 -2.59518 1.48399 H -0.95888 -2.44697 -0.55792 H 0.59261 1.70431 1.61466 O 0.68214 -0.81718 -1.19616 O 2.76385 0.52768 -0.36954 S 1.41099 0.36672 -0.78419 C -1.56098 -0.35773 -0.19595 C -1.04602 0.90742 0.39411 C -1.63506 2.09896 0.2092 H -1.27078 3.01659 0.6454 H -2.52824 2.23952 -0.38062 C -2.70349 -0.44182 -0.89262 H -3.354 0.40089 -1.07881 H -3.06977 -1.36213 -1.3248 Add virtual bond connecting atoms O9 and C3 Dist= 3.85D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3719 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4297 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0918 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4768 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.372 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0913 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.0358 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4851 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0861 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.45 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4241 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.4879 calculate D2E/DX2 analytically ! ! R14 R(12,17) 1.3408 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.342 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0794 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0795 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.1303 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.9666 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.5173 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.5261 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 121.2313 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 116.4727 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.4293 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 95.4205 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.7531 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 95.438 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 116.8159 calculate D2E/DX2 analytically ! ! A12 A(9,3,12) 88.9875 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.6314 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 119.1912 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.5876 calculate D2E/DX2 analytically ! ! A16 A(3,9,11) 118.5769 calculate D2E/DX2 analytically ! ! A17 A(9,11,10) 130.7311 calculate D2E/DX2 analytically ! ! A18 A(3,12,13) 115.8423 calculate D2E/DX2 analytically ! ! A19 A(3,12,17) 120.4857 calculate D2E/DX2 analytically ! ! A20 A(13,12,17) 123.661 calculate D2E/DX2 analytically ! ! A21 A(2,13,12) 115.6395 calculate D2E/DX2 analytically ! ! A22 A(2,13,14) 121.099 calculate D2E/DX2 analytically ! ! A23 A(12,13,14) 123.2576 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 123.4378 calculate D2E/DX2 analytically ! ! A25 A(13,14,16) 123.6448 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 112.9137 calculate D2E/DX2 analytically ! ! A27 A(12,17,18) 123.6085 calculate D2E/DX2 analytically ! ! A28 A(12,17,19) 123.3667 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0247 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -174.106 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 21.5812 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -1.3421 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) -165.655 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.4224 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 171.7594 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -172.5169 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -1.1799 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) -18.812 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,14) 160.4878 calculate D2E/DX2 analytically ! ! D11 D(8,2,13,12) 176.2694 calculate D2E/DX2 analytically ! ! D12 D(8,2,13,14) -4.4309 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 167.5326 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -3.5875 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) 67.771 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) -103.3492 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) -24.2809 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,6) 164.5989 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,11) -53.0182 calculate D2E/DX2 analytically ! ! D20 D(7,3,9,11) -175.375 calculate D2E/DX2 analytically ! ! D21 D(12,3,9,11) 67.7817 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,13) 25.5098 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,17) -153.3255 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,13) -165.7782 calculate D2E/DX2 analytically ! ! D25 D(7,3,12,17) 15.3865 calculate D2E/DX2 analytically ! ! D26 D(9,3,12,13) -70.1962 calculate D2E/DX2 analytically ! ! D27 D(9,3,12,17) 110.9686 calculate D2E/DX2 analytically ! ! D28 D(3,9,11,10) 108.7812 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,2) -3.9775 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,14) 176.7395 calculate D2E/DX2 analytically ! ! D31 D(17,12,13,2) 174.8166 calculate D2E/DX2 analytically ! ! D32 D(17,12,13,14) -4.4664 calculate D2E/DX2 analytically ! ! D33 D(3,12,17,18) 178.195 calculate D2E/DX2 analytically ! ! D34 D(3,12,17,19) -1.6822 calculate D2E/DX2 analytically ! ! D35 D(13,12,17,18) -0.5455 calculate D2E/DX2 analytically ! ! D36 D(13,12,17,19) 179.5772 calculate D2E/DX2 analytically ! ! D37 D(2,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D38 D(2,13,14,16) -179.2458 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,15) 179.2451 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,16) -0.0007 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. 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 0.546419 -0.434842 1.745446 2 6 0 0.166704 0.777040 1.226629 3 6 0 -0.739065 -1.569417 0.052385 4 6 0 0.080884 -1.648195 1.149586 5 1 0 1.294701 -0.496993 2.538023 6 1 0 0.494311 -2.595181 1.483993 7 1 0 -0.958879 -2.446974 -0.557915 8 1 0 0.592606 1.704305 1.614656 9 8 0 0.682142 -0.817179 -1.196164 10 8 0 2.763845 0.527682 -0.369538 11 16 0 1.410988 0.366717 -0.784190 12 6 0 -1.560977 -0.357730 -0.195948 13 6 0 -1.046021 0.907416 0.394105 14 6 0 -1.635061 2.098959 0.209203 15 1 0 -1.270775 3.016590 0.645403 16 1 0 -2.528236 2.239518 -0.380617 17 6 0 -2.703492 -0.441816 -0.892618 18 1 0 -3.354001 0.400887 -1.078808 19 1 0 -3.069771 -1.362131 -1.324797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371865 0.000000 3 C 2.409603 2.775811 0.000000 4 C 1.429684 2.427976 1.371996 0.000000 5 H 1.091772 2.148323 3.385955 2.174023 0.000000 6 H 2.176726 3.397858 2.150095 1.086063 2.480725 7 H 3.408822 3.853025 1.091279 2.152839 4.297195 8 H 2.143639 1.091686 3.864103 3.423070 2.488224 9 O 2.969456 2.945698 2.035821 2.560203 3.797618 10 O 3.211945 3.058606 4.104415 3.773653 3.415004 11 S 2.790884 2.400000 3.011843 3.093305 3.434620 12 C 2.866370 2.509245 1.485057 2.484244 3.955868 13 C 2.482669 1.476752 2.519067 2.893409 3.470984 14 C 3.679544 2.455399 3.779469 4.227286 4.554764 15 H 4.052736 2.723922 4.654659 4.882766 4.744359 16 H 4.596286 3.461905 4.230438 4.925783 5.533697 17 C 4.185851 3.770258 2.454280 3.657690 5.268576 18 H 4.887548 4.225150 3.464042 4.578527 5.958027 19 H 4.833538 4.643339 2.715104 4.016345 5.892237 6 7 8 9 10 6 H 0.000000 7 H 2.510600 0.000000 8 H 4.302594 4.935614 0.000000 9 O 3.221772 2.399280 3.777116 0.000000 10 O 4.282363 4.768935 3.167925 2.612556 0.000000 11 S 3.841587 3.685692 2.865895 1.450017 1.424103 12 C 3.471685 2.204197 3.488294 2.498621 4.417938 13 C 3.978525 3.487960 2.193143 2.913714 3.904155 14 C 5.309827 4.659528 2.663372 3.980998 4.706828 15 H 5.942284 5.603194 2.476637 4.680068 4.847982 16 H 5.998906 4.945455 3.742622 4.507221 5.562070 17 C 4.528930 2.678873 4.664389 3.419876 5.577214 18 H 5.509435 3.757426 4.952712 4.217571 6.160128 19 H 4.702382 2.494165 5.608602 3.793464 6.206045 11 12 13 14 15 11 S 0.000000 12 C 3.115033 0.000000 13 C 2.778062 1.487930 0.000000 14 C 3.642239 2.490975 1.341988 0.000000 15 H 4.032049 3.489717 2.135949 1.079362 0.000000 16 H 4.380381 2.777659 2.138142 1.079540 1.799379 17 C 4.194571 1.340806 2.494653 2.968348 4.047068 18 H 4.774211 2.137727 2.784388 2.738097 3.762265 19 H 4.833050 2.135317 3.492998 4.048542 5.127502 16 17 18 19 16 H 0.000000 17 C 2.735400 0.000000 18 H 2.133055 1.080730 0.000000 19 H 3.762527 1.080703 1.802645 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546419 -0.434842 1.745446 2 6 0 0.166704 0.777040 1.226629 3 6 0 -0.739065 -1.569417 0.052385 4 6 0 0.080884 -1.648195 1.149586 5 1 0 1.294701 -0.496993 2.538023 6 1 0 0.494311 -2.595181 1.483993 7 1 0 -0.958879 -2.446974 -0.557915 8 1 0 0.592606 1.704305 1.614656 9 8 0 0.682142 -0.817179 -1.196164 10 8 0 2.763845 0.527682 -0.369538 11 16 0 1.410988 0.366717 -0.784190 12 6 0 -1.560977 -0.357730 -0.195948 13 6 0 -1.046021 0.907416 0.394105 14 6 0 -1.635061 2.098959 0.209203 15 1 0 -1.270775 3.016590 0.645403 16 1 0 -2.528236 2.239518 -0.380617 17 6 0 -2.703492 -0.441816 -0.892618 18 1 0 -3.354001 0.400887 -1.078808 19 1 0 -3.069771 -1.362131 -1.324797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5224741 0.9349888 0.8589931 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.8193823678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.498535446530E-02 A.U. after 20 cycles NFock= 19 Conv=0.70D-08 -V/T= 1.0001 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=1.41D-02 Max=1.61D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=9.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.81D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=8.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.58D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.82D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.64D-07 Max=4.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.38D-08 Max=8.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=2.02D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.39D-09 Max=4.07D-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 -- -1.17519 -1.10958 -1.07934 -1.01765 -0.99440 Alpha occ. eigenvalues -- -0.90362 -0.84686 -0.77286 -0.74444 -0.72016 Alpha occ. eigenvalues -- -0.63460 -0.61016 -0.60055 -0.58208 -0.54563 Alpha occ. eigenvalues -- -0.54287 -0.52867 -0.52405 -0.51332 -0.49301 Alpha occ. eigenvalues -- -0.47585 -0.45541 -0.44225 -0.43632 -0.42845 Alpha occ. eigenvalues -- -0.40424 -0.37877 -0.34833 -0.31701 Alpha virt. eigenvalues -- -0.03215 -0.01425 0.01564 0.02690 0.04577 Alpha virt. eigenvalues -- 0.08293 0.10095 0.13397 0.13540 0.14938 Alpha virt. eigenvalues -- 0.16325 0.17523 0.18807 0.19477 0.20398 Alpha virt. eigenvalues -- 0.20960 0.21146 0.21311 0.21717 0.22106 Alpha virt. eigenvalues -- 0.22237 0.22681 0.23413 0.28076 0.29051 Alpha virt. eigenvalues -- 0.29554 0.30181 0.33262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.026138 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.310403 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.934113 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.316026 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852420 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831955 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852743 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.831623 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.615496 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.616216 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.820666 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.990883 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.911626 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.394283 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839510 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838226 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.335291 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840885 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841496 Mulliken charges: 1 1 C -0.026138 2 C -0.310403 3 C 0.065887 4 C -0.316026 5 H 0.147580 6 H 0.168045 7 H 0.147257 8 H 0.168377 9 O -0.615496 10 O -0.616216 11 S 1.179334 12 C 0.009117 13 C 0.088374 14 C -0.394283 15 H 0.160490 16 H 0.161774 17 C -0.335291 18 H 0.159115 19 H 0.158504 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.121442 2 C -0.142027 3 C 0.213144 4 C -0.147981 9 O -0.615496 10 O -0.616216 11 S 1.179334 12 C 0.009117 13 C 0.088374 14 C -0.072019 17 C -0.017672 APT charges: 1 1 C -0.026138 2 C -0.310403 3 C 0.065887 4 C -0.316026 5 H 0.147580 6 H 0.168045 7 H 0.147257 8 H 0.168377 9 O -0.615496 10 O -0.616216 11 S 1.179334 12 C 0.009117 13 C 0.088374 14 C -0.394283 15 H 0.160490 16 H 0.161774 17 C -0.335291 18 H 0.159115 19 H 0.158504 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121442 2 C -0.142027 3 C 0.213144 4 C -0.147981 9 O -0.615496 10 O -0.616216 11 S 1.179334 12 C 0.009117 13 C 0.088374 14 C -0.072019 17 C -0.017672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1478 Y= 0.4508 Z= 0.0858 Tot= 2.1963 N-N= 3.468193823678D+02 E-N=-6.218807967395D+02 KE=-3.449662789990D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.040 12.822 96.908 28.471 3.851 63.009 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 0.000002486 0.000045699 0.000009939 2 6 -0.002319333 0.000757198 0.003776173 3 6 -0.006620397 -0.003503054 0.005787274 4 6 -0.000001021 -0.000021754 0.000004408 5 1 -0.000005973 -0.000003030 -0.000005099 6 1 0.000003393 0.000003139 0.000002695 7 1 -0.000002153 0.000001074 0.000007382 8 1 -0.000003681 -0.000011095 0.000000206 9 8 0.006618158 0.003495155 -0.005811182 10 8 0.000017825 -0.000004629 0.000005426 11 16 0.002315286 -0.000755905 -0.003781863 12 6 0.000000571 0.000004555 -0.000005242 13 6 -0.000007981 -0.000006931 0.000003904 14 6 0.000002427 -0.000000032 0.000013153 15 1 -0.000000115 -0.000002296 -0.000005467 16 1 0.000000489 0.000001191 -0.000004535 17 6 0.000000868 0.000001437 0.000004893 18 1 0.000000420 -0.000000546 -0.000001949 19 1 -0.000001268 -0.000000177 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.006620397 RMS 0.001963839 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013139321 RMS 0.002298313 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01952 0.00184 0.00706 0.01054 0.01165 Eigenvalues --- 0.01704 0.01823 0.01937 0.01984 0.02084 Eigenvalues --- 0.02345 0.02852 0.03846 0.04397 0.04475 Eigenvalues --- 0.04582 0.06744 0.07851 0.08528 0.08563 Eigenvalues --- 0.08689 0.10183 0.10509 0.10691 0.10804 Eigenvalues --- 0.10963 0.13797 0.13924 0.14873 0.15533 Eigenvalues --- 0.17903 0.18938 0.25999 0.26323 0.26851 Eigenvalues --- 0.26931 0.27260 0.27933 0.27945 0.28090 Eigenvalues --- 0.31070 0.36999 0.37836 0.39115 0.45909 Eigenvalues --- 0.49651 0.57286 0.60521 0.72625 0.75569 Eigenvalues --- 0.77076 Eigenvectors required to have negative eigenvalues: R8 D2 D9 D17 D22 1 -0.76554 0.21971 -0.21601 -0.20443 0.19213 D10 D4 D18 D23 R11 1 -0.17977 0.17924 -0.16236 0.15743 0.13033 RFO step: Lambda0=4.978367017D-03 Lambda=-1.36792988D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.991 Iteration 1 RMS(Cart)= 0.05949161 RMS(Int)= 0.00763372 Iteration 2 RMS(Cart)= 0.01158821 RMS(Int)= 0.00092202 Iteration 3 RMS(Cart)= 0.00001350 RMS(Int)= 0.00092199 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59245 0.00006 0.00000 0.03274 0.03294 2.62539 R2 2.70171 0.00073 0.00000 -0.03820 -0.03812 2.66359 R3 2.06315 -0.00001 0.00000 0.00077 0.00077 2.06393 R4 2.06299 -0.00001 0.00000 -0.00036 -0.00036 2.06262 R5 2.79066 0.00025 0.00000 0.00197 0.00218 2.79283 R6 2.59270 0.00065 0.00000 0.03536 0.03523 2.62792 R7 2.06222 0.00000 0.00000 0.00003 0.00003 2.06225 R8 3.84714 0.01314 0.00000 -0.26784 -0.26784 3.57931 R9 2.80635 0.00049 0.00000 0.00985 0.00958 2.81593 R10 2.05236 0.00000 0.00000 -0.00169 -0.00169 2.05067 R11 2.74013 -0.00052 0.00000 0.04440 0.04440 2.78454 R12 2.69116 0.00002 0.00000 0.01193 0.01193 2.70310 R13 2.81178 0.00069 0.00000 0.00018 0.00011 2.81189 R14 2.53376 0.00000 0.00000 -0.00235 -0.00235 2.53140 R15 2.53599 0.00000 0.00000 -0.00152 -0.00152 2.53447 R16 2.03970 0.00000 0.00000 -0.00027 -0.00027 2.03943 R17 2.04003 0.00000 0.00000 -0.00064 -0.00064 2.03939 R18 2.04228 0.00000 0.00000 0.00100 0.00100 2.04328 R19 2.04223 0.00000 0.00000 0.00021 0.00021 2.04244 A1 2.09667 0.00029 0.00000 -0.00677 -0.00878 2.08789 A2 2.11126 -0.00005 0.00000 -0.01146 -0.01055 2.10072 A3 2.06852 -0.00014 0.00000 0.01587 0.01672 2.08524 A4 2.10358 0.00036 0.00000 -0.01039 -0.01198 2.09159 A5 2.11588 -0.00056 0.00000 -0.02101 -0.02498 2.09090 A6 2.03283 0.00031 0.00000 0.00148 -0.00051 2.03232 A7 2.11934 0.00070 0.00000 -0.00161 -0.00242 2.11692 A8 1.66540 0.00304 0.00000 0.05671 0.05766 1.72306 A9 2.10754 -0.00162 0.00000 -0.02814 -0.03228 2.07526 A10 1.66571 -0.00440 0.00000 -0.00395 -0.00437 1.66134 A11 2.03882 0.00061 0.00000 0.01002 0.00921 2.04803 A12 1.55312 0.00277 0.00000 0.04457 0.04564 1.59876 A13 2.07051 0.00093 0.00000 -0.01293 -0.01526 2.05525 A14 2.08028 -0.00015 0.00000 0.01984 0.02089 2.10117 A15 2.12210 -0.00061 0.00000 -0.00969 -0.00863 2.11348 A16 2.06956 0.01221 0.00000 0.02784 0.02784 2.09740 A17 2.28169 -0.00002 0.00000 -0.04354 -0.04354 2.23815 A18 2.02183 0.00081 0.00000 -0.01142 -0.01365 2.00818 A19 2.10287 -0.00037 0.00000 0.00298 0.00409 2.10696 A20 2.15829 -0.00046 0.00000 0.00850 0.00961 2.16790 A21 2.01829 0.00028 0.00000 -0.01059 -0.01241 2.00588 A22 2.11358 -0.00015 0.00000 0.00848 0.00938 2.12296 A23 2.15125 -0.00014 0.00000 0.00218 0.00308 2.15433 A24 2.15440 0.00000 0.00000 -0.00058 -0.00058 2.15381 A25 2.15801 0.00000 0.00000 0.00051 0.00051 2.15851 A26 1.97072 0.00000 0.00000 0.00007 0.00007 1.97078 A27 2.15737 0.00000 0.00000 -0.00212 -0.00212 2.15525 A28 2.15316 0.00000 0.00000 0.00185 0.00185 2.15500 A29 1.97265 0.00000 0.00000 0.00027 0.00027 1.97293 D1 -3.03872 -0.00040 0.00000 -0.00129 -0.00073 -3.03946 D2 0.37666 -0.00091 0.00000 0.12831 0.12788 0.50454 D3 -0.02342 0.00054 0.00000 -0.02228 -0.02164 -0.04507 D4 -2.89123 0.00003 0.00000 0.10732 0.10697 -2.78425 D5 0.00737 0.00063 0.00000 0.00324 0.00332 0.01069 D6 2.99777 0.00179 0.00000 -0.01783 -0.01803 2.97974 D7 -3.01099 -0.00030 0.00000 0.02564 0.02598 -2.98501 D8 -0.02059 0.00086 0.00000 0.00457 0.00463 -0.01596 D9 -0.32833 0.00100 0.00000 -0.11903 -0.11838 -0.44671 D10 2.80104 0.00022 0.00000 -0.11314 -0.11267 2.68837 D11 3.07648 0.00050 0.00000 0.00717 0.00756 3.08404 D12 -0.07733 -0.00028 0.00000 0.01306 0.01326 -0.06407 D13 2.92400 0.00161 0.00000 -0.02118 -0.02135 2.90265 D14 -0.06261 0.00037 0.00000 -0.00224 -0.00251 -0.06512 D15 1.18283 0.00476 0.00000 -0.05225 -0.05265 1.13018 D16 -1.80378 0.00352 0.00000 -0.03331 -0.03381 -1.83759 D17 -0.42378 -0.00012 0.00000 -0.13505 -0.13414 -0.55793 D18 2.87279 -0.00135 0.00000 -0.11611 -0.11530 2.75749 D19 -0.92534 0.00090 0.00000 0.05146 0.05138 -0.87396 D20 -3.06087 0.00041 0.00000 0.04398 0.04383 -3.01704 D21 1.18301 -0.00035 0.00000 0.02967 0.02991 1.21292 D22 0.44523 0.00020 0.00000 0.13475 0.13390 0.57913 D23 -2.67603 0.00103 0.00000 0.13139 0.13079 -2.54524 D24 -2.89338 -0.00142 0.00000 0.02487 0.02445 -2.86892 D25 0.26855 -0.00059 0.00000 0.02151 0.02134 0.28988 D26 -1.22515 -0.00493 0.00000 0.04332 0.04358 -1.18157 D27 1.93677 -0.00409 0.00000 0.03996 0.04047 1.97724 D28 1.89859 0.00000 0.00000 -0.06333 -0.06333 1.83526 D29 -0.06942 -0.00084 0.00000 -0.00868 -0.00853 -0.07795 D30 3.08469 -0.00004 0.00000 -0.01476 -0.01440 3.07029 D31 3.05112 -0.00170 0.00000 -0.00528 -0.00538 3.04574 D32 -0.07795 -0.00090 0.00000 -0.01136 -0.01125 -0.08920 D33 3.11009 -0.00044 0.00000 -0.00046 -0.00060 3.10949 D34 -0.02936 -0.00044 0.00000 0.00193 0.00180 -0.02756 D35 -0.00952 0.00044 0.00000 -0.00385 -0.00372 -0.01324 D36 3.13421 0.00044 0.00000 -0.00146 -0.00133 3.13289 D37 0.00000 0.00042 0.00000 -0.00681 -0.00673 -0.00673 D38 -3.12843 0.00042 0.00000 -0.00598 -0.00590 -3.13432 D39 3.12842 -0.00042 0.00000 -0.00055 -0.00063 3.12778 D40 -0.00001 -0.00042 0.00000 0.00029 0.00020 0.00019 Item Value Threshold Converged? Maximum Force 0.013139 0.000450 NO RMS Force 0.002298 0.000300 NO Maximum Displacement 0.207057 0.001800 NO RMS Displacement 0.062200 0.001200 NO Predicted change in Energy= 2.279830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.532011 -0.430759 1.729999 2 6 0 0.212066 0.786468 1.141666 3 6 0 -0.675220 -1.534814 -0.022140 4 6 0 0.075883 -1.628991 1.144413 5 1 0 1.243397 -0.473856 2.557607 6 1 0 0.438661 -2.587350 1.501531 7 1 0 -0.870256 -2.410868 -0.642958 8 1 0 0.641383 1.709504 1.535429 9 8 0 0.653066 -0.809911 -1.161325 10 8 0 2.786479 0.418112 -0.285641 11 16 0 1.430103 0.368009 -0.737109 12 6 0 -1.552619 -0.346733 -0.219889 13 6 0 -1.038420 0.920945 0.365521 14 6 0 -1.651550 2.104732 0.218914 15 1 0 -1.284801 3.021728 0.654027 16 1 0 -2.568170 2.239369 -0.334581 17 6 0 -2.721133 -0.458813 -0.865207 18 1 0 -3.404970 0.366362 -1.008649 19 1 0 -3.079588 -1.384480 -1.292772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389296 0.000000 3 C 2.397152 2.744098 0.000000 4 C 1.409511 2.419297 1.390637 0.000000 5 H 1.092182 2.157997 3.385531 2.166689 0.000000 6 H 2.170667 3.400515 2.161050 1.085170 2.495948 7 H 3.393834 3.818281 1.091296 2.168227 4.296879 8 H 2.151870 1.091493 3.832109 3.408552 2.484819 9 O 2.918590 2.836666 1.894088 2.514052 3.780460 10 O 3.141021 2.966563 3.983304 3.685514 3.355706 11 S 2.744308 2.277832 2.926482 3.059746 3.405694 12 C 2.855662 2.500418 1.490124 2.481436 3.943140 13 C 2.480960 1.477904 2.512557 2.889726 3.457948 14 C 3.671517 2.462185 3.775927 4.216783 4.527618 15 H 4.046998 2.734006 4.646597 4.870434 4.715349 16 H 4.582925 3.466978 4.233832 4.913517 5.500398 17 C 4.161590 3.765889 2.460548 3.637470 5.237689 18 H 4.861627 4.228864 3.469755 4.553399 5.918738 19 H 4.805245 4.634057 2.723617 3.994578 5.860278 6 7 8 9 10 6 H 0.000000 7 H 2.518579 0.000000 8 H 4.301767 4.899785 0.000000 9 O 3.208747 2.269863 3.690539 0.000000 10 O 4.211774 4.637081 3.096034 2.612722 0.000000 11 S 3.837788 3.608694 2.754291 1.473514 1.430417 12 C 3.456710 2.214783 3.481795 2.442516 4.406482 13 C 3.972458 3.485153 2.193685 2.861511 3.912379 14 C 5.294311 4.663035 2.673380 3.963769 4.774450 15 H 5.928773 5.600636 2.491785 4.661791 4.923121 16 H 5.975747 4.960113 3.752189 4.511981 5.656115 17 C 4.485133 2.699197 4.665958 3.405315 5.607021 18 H 5.458838 3.777766 4.964810 4.227834 6.233736 19 H 4.651139 2.521285 5.605094 3.778903 6.218874 11 12 13 14 15 11 S 0.000000 12 C 3.110467 0.000000 13 C 2.759554 1.487989 0.000000 14 C 3.664256 2.492391 1.341184 0.000000 15 H 4.043290 3.490270 2.134767 1.079218 0.000000 16 H 4.432855 2.780723 2.137409 1.079201 1.799018 17 C 4.234713 1.339560 2.499988 2.981792 4.060208 18 H 4.842692 2.135849 2.792214 2.757412 3.782932 19 H 4.870040 2.135329 3.497325 4.061906 5.140618 16 17 18 19 16 H 0.000000 17 C 2.754115 0.000000 18 H 2.159342 1.081259 0.000000 19 H 3.783115 1.080815 1.803343 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568123 -0.337884 1.729890 2 6 0 0.209987 0.844475 1.094350 3 6 0 -0.648562 -1.545266 0.054109 4 6 0 0.127125 -1.570728 1.208029 5 1 0 1.296350 -0.328490 2.543806 6 1 0 0.517845 -2.504088 1.600165 7 1 0 -0.836369 -2.452412 -0.522728 8 1 0 0.626494 1.793229 1.437492 9 8 0 0.640879 -0.844700 -1.143438 10 8 0 2.763457 0.466444 -0.367628 11 16 0 1.399936 0.367343 -0.788437 12 6 0 -1.555622 -0.386138 -0.178561 13 6 0 -1.058111 0.917285 0.338820 14 6 0 -1.699921 2.080019 0.151992 15 1 0 -1.345013 3.023288 0.537989 16 1 0 -2.629942 2.170106 -0.388025 17 6 0 -2.733791 -0.551932 -0.794070 18 1 0 -3.438316 0.251285 -0.960229 19 1 0 -3.080070 -1.503345 -1.172309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5755859 0.9440109 0.8591762 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 348.2727960012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3com\ME EXT\TSendoPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999712 0.022113 -0.005409 -0.007632 Ang= 2.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.623976576560E-02 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 1.0002 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 0.000713458 -0.007174968 0.000920956 2 6 0.001204279 0.004224181 -0.003895064 3 6 0.000073527 0.002025162 -0.006734570 4 6 0.005113365 0.001927163 0.005361613 5 1 -0.000392967 -0.000046752 0.000238886 6 1 -0.000323692 -0.000001887 0.000419095 7 1 -0.000603884 -0.000632239 0.000103933 8 1 -0.000208852 0.000305154 0.000565708 9 8 -0.004826269 -0.006487051 -0.000190640 10 8 0.000536078 0.000113108 0.000543808 11 16 0.000870992 0.005080939 0.003078530 12 6 -0.001651295 0.000509525 -0.000378952 13 6 -0.000819231 0.000222551 -0.000035958 14 6 0.000084139 -0.000222712 -0.000066942 15 1 0.000010668 0.000001263 0.000010937 16 1 0.000024156 0.000005975 -0.000069365 17 6 0.000157280 0.000136496 0.000164631 18 1 0.000039827 0.000011320 -0.000068896 19 1 -0.000001579 0.000002770 0.000032287 ------------------------------------------------------------------- Cartesian Forces: Max 0.007174968 RMS 0.002306182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007677944 RMS 0.001605483 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.04437 0.00201 0.00746 0.01067 0.01286 Eigenvalues --- 0.01709 0.01824 0.01937 0.01986 0.02087 Eigenvalues --- 0.02347 0.02850 0.03988 0.04397 0.04473 Eigenvalues --- 0.04594 0.06758 0.07814 0.08528 0.08567 Eigenvalues --- 0.08702 0.10161 0.10480 0.10688 0.10802 Eigenvalues --- 0.10924 0.13751 0.13912 0.14871 0.15515 Eigenvalues --- 0.17896 0.18909 0.25999 0.26320 0.26851 Eigenvalues --- 0.26931 0.27256 0.27925 0.27945 0.28090 Eigenvalues --- 0.30791 0.36958 0.37788 0.39110 0.45900 Eigenvalues --- 0.49650 0.57224 0.60436 0.72599 0.75569 Eigenvalues --- 0.77073 Eigenvectors required to have negative eigenvalues: R8 D2 D9 D17 D4 1 0.76679 -0.20874 0.20062 0.18090 -0.17708 D22 R11 D10 D18 D23 1 -0.17274 -0.16729 0.16441 0.15477 -0.14259 RFO step: Lambda0=1.219102957D-03 Lambda=-6.80950965D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02391118 RMS(Int)= 0.00031331 Iteration 2 RMS(Cart)= 0.00044065 RMS(Int)= 0.00011772 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62539 0.00533 0.00000 -0.00455 -0.00453 2.62086 R2 2.66359 -0.00327 0.00000 0.00702 0.00703 2.67062 R3 2.06393 -0.00007 0.00000 -0.00049 -0.00049 2.06343 R4 2.06262 0.00038 0.00000 0.00038 0.00038 2.06300 R5 2.79283 0.00125 0.00000 -0.00011 -0.00010 2.79274 R6 2.62792 0.00573 0.00000 -0.00591 -0.00593 2.62199 R7 2.06225 0.00056 0.00000 0.00064 0.00064 2.06289 R8 3.57931 -0.00496 0.00000 0.11683 0.11683 3.69614 R9 2.81593 0.00099 0.00000 -0.00338 -0.00341 2.81252 R10 2.05067 0.00003 0.00000 0.00055 0.00055 2.05122 R11 2.78454 0.00594 0.00000 -0.00674 -0.00674 2.77780 R12 2.70310 0.00068 0.00000 -0.00214 -0.00214 2.70095 R13 2.81189 0.00025 0.00000 0.00014 0.00013 2.81202 R14 2.53140 -0.00024 0.00000 0.00058 0.00058 2.53198 R15 2.53447 -0.00023 0.00000 0.00047 0.00047 2.53494 R16 2.03943 0.00001 0.00000 0.00016 0.00016 2.03958 R17 2.03939 0.00002 0.00000 0.00023 0.00023 2.03963 R18 2.04328 -0.00001 0.00000 -0.00022 -0.00022 2.04306 R19 2.04244 -0.00001 0.00000 0.00002 0.00002 2.04247 A1 2.08789 -0.00024 0.00000 0.00436 0.00404 2.09193 A2 2.10072 0.00015 0.00000 0.00095 0.00106 2.10177 A3 2.08524 0.00008 0.00000 -0.00347 -0.00336 2.08188 A4 2.09159 -0.00013 0.00000 0.00213 0.00207 2.09367 A5 2.09090 0.00003 0.00000 0.00910 0.00865 2.09955 A6 2.03232 -0.00009 0.00000 0.00101 0.00093 2.03326 A7 2.11692 -0.00052 0.00000 -0.00106 -0.00112 2.11580 A8 1.72306 -0.00164 0.00000 -0.02671 -0.02659 1.69647 A9 2.07526 0.00081 0.00000 0.01371 0.01320 2.08846 A10 1.66134 0.00226 0.00000 0.00635 0.00628 1.66762 A11 2.04803 -0.00015 0.00000 -0.00270 -0.00273 2.04530 A12 1.59876 -0.00106 0.00000 -0.01123 -0.01104 1.58772 A13 2.05525 -0.00041 0.00000 0.00665 0.00626 2.06151 A14 2.10117 -0.00010 0.00000 -0.00523 -0.00513 2.09604 A15 2.11348 0.00049 0.00000 0.00166 0.00176 2.11524 A16 2.09740 -0.00768 0.00000 -0.02070 -0.02070 2.07670 A17 2.23815 0.00037 0.00000 0.00908 0.00908 2.24723 A18 2.00818 -0.00072 0.00000 0.00507 0.00474 2.01292 A19 2.10696 0.00051 0.00000 -0.00143 -0.00126 2.10570 A20 2.16790 0.00022 0.00000 -0.00370 -0.00353 2.16437 A21 2.00588 0.00048 0.00000 0.00621 0.00591 2.01179 A22 2.12296 -0.00014 0.00000 -0.00383 -0.00368 2.11928 A23 2.15433 -0.00034 0.00000 -0.00238 -0.00224 2.15209 A24 2.15381 -0.00001 0.00000 0.00012 0.00012 2.15394 A25 2.15851 0.00000 0.00000 -0.00003 -0.00003 2.15848 A26 1.97078 0.00001 0.00000 -0.00008 -0.00008 1.97070 A27 2.15525 0.00001 0.00000 0.00067 0.00067 2.15592 A28 2.15500 -0.00001 0.00000 -0.00060 -0.00060 2.15440 A29 1.97293 0.00000 0.00000 -0.00006 -0.00006 1.97287 D1 -3.03946 -0.00019 0.00000 -0.00836 -0.00835 -3.04781 D2 0.50454 0.00036 0.00000 -0.04298 -0.04303 0.46151 D3 -0.04507 -0.00029 0.00000 0.00570 0.00573 -0.03934 D4 -2.78425 0.00026 0.00000 -0.02892 -0.02895 -2.81320 D5 0.01069 -0.00048 0.00000 -0.00746 -0.00744 0.00325 D6 2.97974 -0.00053 0.00000 0.01253 0.01250 2.99224 D7 -2.98501 -0.00039 0.00000 -0.02176 -0.02173 -3.00674 D8 -0.01596 -0.00044 0.00000 -0.00177 -0.00178 -0.01775 D9 -0.44671 -0.00045 0.00000 0.04444 0.04450 -0.40221 D10 2.68837 -0.00011 0.00000 0.04438 0.04442 2.73279 D11 3.08404 0.00009 0.00000 0.01079 0.01080 3.09485 D12 -0.06407 0.00043 0.00000 0.01073 0.01073 -0.05334 D13 2.90265 -0.00039 0.00000 0.01641 0.01644 2.91908 D14 -0.06512 -0.00027 0.00000 -0.00302 -0.00303 -0.06815 D15 1.13018 -0.00190 0.00000 0.02647 0.02640 1.15657 D16 -1.83759 -0.00178 0.00000 0.00705 0.00693 -1.83066 D17 -0.55793 0.00010 0.00000 0.05186 0.05200 -0.50593 D18 2.75749 0.00022 0.00000 0.03244 0.03253 2.79002 D19 -0.87396 -0.00096 0.00000 -0.03160 -0.03161 -0.90557 D20 -3.01704 -0.00062 0.00000 -0.02651 -0.02653 -3.04357 D21 1.21292 -0.00053 0.00000 -0.02298 -0.02295 1.18997 D22 0.57913 -0.00012 0.00000 -0.04702 -0.04714 0.53200 D23 -2.54524 -0.00045 0.00000 -0.04393 -0.04402 -2.58926 D24 -2.86892 0.00027 0.00000 -0.01281 -0.01284 -2.88177 D25 0.28988 -0.00006 0.00000 -0.00972 -0.00973 0.28016 D26 -1.18157 0.00226 0.00000 -0.01177 -0.01175 -1.19332 D27 1.97724 0.00193 0.00000 -0.00868 -0.00863 1.96861 D28 1.83526 -0.00070 0.00000 0.02259 0.02259 1.85785 D29 -0.07795 0.00036 0.00000 -0.00040 -0.00040 -0.07835 D30 3.07029 0.00001 0.00000 -0.00034 -0.00032 3.06997 D31 3.04574 0.00070 0.00000 -0.00359 -0.00361 3.04214 D32 -0.08920 0.00036 0.00000 -0.00352 -0.00352 -0.09272 D33 3.10949 0.00024 0.00000 -0.00010 -0.00011 3.10938 D34 -0.02756 0.00020 0.00000 -0.00174 -0.00175 -0.02931 D35 -0.01324 -0.00011 0.00000 0.00319 0.00320 -0.01004 D36 3.13289 -0.00015 0.00000 0.00156 0.00157 3.13445 D37 -0.00673 -0.00019 0.00000 0.00041 0.00042 -0.00630 D38 -3.13432 -0.00025 0.00000 -0.00067 -0.00066 -3.13499 D39 3.12778 0.00018 0.00000 0.00038 0.00037 3.12816 D40 0.00019 0.00013 0.00000 -0.00070 -0.00071 -0.00053 Item Value Threshold Converged? Maximum Force 0.007678 0.000450 NO RMS Force 0.001605 0.000300 NO Maximum Displacement 0.095798 0.001800 NO RMS Displacement 0.023952 0.001200 NO Predicted change in Energy= 2.824009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540608 -0.437197 1.732591 2 6 0 0.198443 0.782934 1.168943 3 6 0 -0.698996 -1.548291 0.000728 4 6 0 0.084055 -1.637518 1.142666 5 1 0 1.259497 -0.485065 2.553078 6 1 0 0.459432 -2.593615 1.493653 7 1 0 -0.907791 -2.427020 -0.612382 8 1 0 0.620853 1.706291 1.569910 9 8 0 0.675136 -0.814626 -1.182101 10 8 0 2.774303 0.468806 -0.298713 11 16 0 1.422365 0.376359 -0.753209 12 6 0 -1.557231 -0.351110 -0.212092 13 6 0 -1.039671 0.915437 0.372974 14 6 0 -1.642136 2.102721 0.209152 15 1 0 -1.274872 3.020373 0.642652 16 1 0 -2.549512 2.240014 -0.358969 17 6 0 -2.720518 -0.452731 -0.869115 18 1 0 -3.392989 0.379368 -1.024869 19 1 0 -3.084656 -1.376475 -1.296064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386902 0.000000 3 C 2.402187 2.757669 0.000000 4 C 1.413232 2.423296 1.387499 0.000000 5 H 1.091921 2.156267 3.388309 2.167735 0.000000 6 H 2.171134 3.402152 2.159510 1.085460 2.491680 7 H 3.399434 3.834147 1.091633 2.165009 4.299821 8 H 2.151150 1.091692 3.846640 3.413466 2.485262 9 O 2.942105 2.882160 1.955911 2.535955 3.794951 10 O 3.152211 2.981232 4.027674 3.708316 3.367079 11 S 2.760176 2.314726 2.961904 3.072640 3.420543 12 C 2.861840 2.505136 1.488322 2.486771 3.949438 13 C 2.485047 1.477854 2.514873 2.893573 3.464164 14 C 3.679188 2.459831 3.776618 4.223810 4.539835 15 H 4.054470 2.730160 4.649343 4.877771 4.728726 16 H 4.592486 3.465380 4.231436 4.921975 5.514946 17 C 4.171817 3.768406 2.458339 3.649193 5.249092 18 H 4.872735 4.227773 3.467754 4.566822 5.932501 19 H 4.816381 4.638755 2.720765 4.007028 5.872152 6 7 8 9 10 6 H 0.000000 7 H 2.516433 0.000000 8 H 4.303611 4.917663 0.000000 9 O 3.220402 2.330247 3.732497 0.000000 10 O 4.236701 4.694892 3.108129 2.614206 0.000000 11 S 3.846606 3.648067 2.794284 1.469948 1.429283 12 C 3.464870 2.211652 3.486041 2.477747 4.409303 13 C 3.977019 3.487168 2.194413 2.889973 3.898339 14 C 5.303028 4.661838 2.670195 3.976965 4.736300 15 H 5.937077 5.602138 2.486040 4.673272 4.877753 16 H 5.987481 4.953855 3.749220 4.517381 5.611044 17 C 4.503125 2.692528 4.666367 3.429197 5.600683 18 H 5.479300 3.771229 4.960296 4.242639 6.210539 19 H 4.671671 2.511933 5.607856 3.803248 6.223116 11 12 13 14 15 11 S 0.000000 12 C 3.114484 0.000000 13 C 2.760528 1.488056 0.000000 14 C 3.646591 2.491173 1.341434 0.000000 15 H 4.026701 3.489586 2.135135 1.079301 0.000000 16 H 4.405047 2.778511 2.137724 1.079325 1.799142 17 C 4.226619 1.339867 2.497982 2.975887 4.054354 18 H 4.823012 2.136402 2.789165 2.749226 3.773851 19 H 4.866247 2.135274 3.495785 4.056026 5.134804 16 17 18 19 16 H 0.000000 17 C 2.745973 0.000000 18 H 2.148693 1.081141 0.000000 19 H 3.774059 1.080826 1.803219 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566906 -0.387685 1.730301 2 6 0 0.202944 0.814313 1.141889 3 6 0 -0.687738 -1.554641 0.046679 4 6 0 0.114013 -1.607084 1.177872 5 1 0 1.299029 -0.407523 2.540174 6 1 0 0.505030 -2.550148 1.546597 7 1 0 -0.896715 -2.450600 -0.540898 8 1 0 0.621699 1.751750 1.512900 9 8 0 0.659785 -0.836841 -1.175833 10 8 0 2.758706 0.489905 -0.358306 11 16 0 1.400879 0.372168 -0.788763 12 6 0 -1.561936 -0.372075 -0.182266 13 6 0 -1.048831 0.914031 0.362680 14 6 0 -1.666432 2.090565 0.178883 15 1 0 -1.302244 3.022550 0.583434 16 1 0 -2.584011 2.204199 -0.377965 17 6 0 -2.734221 -0.502132 -0.817937 18 1 0 -3.417897 0.318830 -0.983687 19 1 0 -3.095116 -1.440010 -1.215838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5552668 0.9412992 0.8582233 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 347.6141103320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3com\ME EXT\TSendoPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.010436 0.000896 0.003773 Ang= -1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.642636824688E-02 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 1.0002 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 -0.000006170 0.001138172 -0.000058984 2 6 -0.000593090 -0.000545165 0.000691942 3 6 -0.000640163 -0.000606000 0.001565723 4 6 -0.000794167 -0.000351873 -0.000984968 5 1 0.000117205 -0.000016816 -0.000065445 6 1 0.000130182 -0.000003451 -0.000124222 7 1 0.000182219 0.000181721 -0.000062357 8 1 0.000077303 -0.000049224 -0.000128524 9 8 0.000764285 0.001156595 -0.000165849 10 8 0.000044494 0.000011055 -0.000207376 11 16 0.000014168 -0.000830540 -0.000334796 12 6 0.000581663 -0.000037813 -0.000009404 13 6 0.000137672 -0.000065644 0.000010843 14 6 -0.000002666 0.000049675 -0.000033845 15 1 -0.000002264 -0.000001072 -0.000004408 16 1 0.000001969 0.000003593 0.000008984 17 6 0.000000464 -0.000032853 -0.000099402 18 1 -0.000011418 0.000003404 0.000015617 19 1 -0.000001687 -0.000003763 -0.000013529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001565723 RMS 0.000433280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001770456 RMS 0.000317974 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.05760 0.00195 0.00789 0.01068 0.01344 Eigenvalues --- 0.01708 0.01825 0.01937 0.01990 0.02114 Eigenvalues --- 0.02425 0.02854 0.04009 0.04404 0.04493 Eigenvalues --- 0.04599 0.06764 0.07868 0.08528 0.08572 Eigenvalues --- 0.08718 0.10182 0.10496 0.10691 0.10805 Eigenvalues --- 0.10941 0.13778 0.13921 0.14872 0.15529 Eigenvalues --- 0.17901 0.18925 0.25999 0.26329 0.26851 Eigenvalues --- 0.26931 0.27259 0.27932 0.27946 0.28090 Eigenvalues --- 0.31260 0.36985 0.37815 0.39114 0.45905 Eigenvalues --- 0.49651 0.57261 0.60474 0.72595 0.75569 Eigenvalues --- 0.77073 Eigenvectors required to have negative eigenvalues: R8 D2 D9 D17 R11 1 0.76238 -0.20648 0.20034 0.18484 -0.17444 D22 D4 D10 D18 D23 1 -0.17437 -0.17390 0.16884 0.15463 -0.14547 RFO step: Lambda0=5.109347996D-05 Lambda=-2.36319816D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00554377 RMS(Int)= 0.00001897 Iteration 2 RMS(Cart)= 0.00002882 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62086 -0.00067 0.00000 0.00196 0.00196 2.62283 R2 2.67062 0.00065 0.00000 -0.00209 -0.00209 2.66853 R3 2.06343 0.00003 0.00000 0.00008 0.00008 2.06351 R4 2.06300 -0.00006 0.00000 0.00002 0.00002 2.06302 R5 2.79274 -0.00032 0.00000 -0.00004 -0.00004 2.79270 R6 2.62199 -0.00098 0.00000 0.00187 0.00188 2.62387 R7 2.06289 -0.00015 0.00000 -0.00014 -0.00014 2.06275 R8 3.69614 0.00113 0.00000 -0.02309 -0.02309 3.67305 R9 2.81252 -0.00025 0.00000 0.00046 0.00046 2.81299 R10 2.05122 0.00001 0.00000 -0.00007 -0.00007 2.05115 R11 2.77780 -0.00079 0.00000 0.00268 0.00268 2.78048 R12 2.70095 -0.00002 0.00000 0.00071 0.00071 2.70166 R13 2.81202 -0.00014 0.00000 -0.00011 -0.00011 2.81191 R14 2.53198 0.00006 0.00000 -0.00003 -0.00003 2.53195 R15 2.53494 0.00005 0.00000 -0.00008 -0.00008 2.53486 R16 2.03958 0.00000 0.00000 -0.00003 -0.00003 2.03955 R17 2.03963 -0.00001 0.00000 -0.00004 -0.00004 2.03959 R18 2.04306 0.00001 0.00000 0.00006 0.00006 2.04312 R19 2.04247 0.00001 0.00000 0.00001 0.00001 2.04247 A1 2.09193 0.00000 0.00000 -0.00089 -0.00090 2.09103 A2 2.10177 0.00002 0.00000 -0.00034 -0.00034 2.10144 A3 2.08188 -0.00001 0.00000 0.00091 0.00091 2.08279 A4 2.09367 -0.00001 0.00000 -0.00091 -0.00092 2.09275 A5 2.09955 0.00009 0.00000 -0.00119 -0.00120 2.09835 A6 2.03326 0.00000 0.00000 -0.00017 -0.00018 2.03308 A7 2.11580 0.00013 0.00000 -0.00026 -0.00026 2.11555 A8 1.69647 0.00023 0.00000 0.00410 0.00410 1.70057 A9 2.08846 -0.00004 0.00000 -0.00092 -0.00093 2.08753 A10 1.66762 -0.00046 0.00000 -0.00041 -0.00041 1.66720 A11 2.04530 -0.00007 0.00000 0.00043 0.00043 2.04573 A12 1.58772 0.00014 0.00000 -0.00112 -0.00112 1.58661 A13 2.06151 -0.00001 0.00000 -0.00101 -0.00102 2.06049 A14 2.09604 0.00006 0.00000 0.00122 0.00122 2.09726 A15 2.11524 -0.00005 0.00000 -0.00067 -0.00067 2.11457 A16 2.07670 0.00177 0.00000 0.00426 0.00426 2.08096 A17 2.24723 -0.00005 0.00000 -0.00225 -0.00225 2.24498 A18 2.01292 0.00024 0.00000 -0.00068 -0.00069 2.01223 A19 2.10570 -0.00017 0.00000 0.00012 0.00012 2.10583 A20 2.16437 -0.00008 0.00000 0.00061 0.00061 2.16498 A21 2.01179 -0.00016 0.00000 -0.00099 -0.00100 2.01079 A22 2.11928 0.00007 0.00000 0.00061 0.00062 2.11990 A23 2.15209 0.00009 0.00000 0.00039 0.00040 2.15249 A24 2.15394 0.00000 0.00000 0.00000 0.00000 2.15393 A25 2.15848 0.00001 0.00000 0.00002 0.00002 2.15851 A26 1.97070 -0.00001 0.00000 -0.00002 -0.00002 1.97068 A27 2.15592 -0.00001 0.00000 -0.00015 -0.00015 2.15577 A28 2.15440 0.00001 0.00000 0.00014 0.00014 2.15453 A29 1.97287 0.00000 0.00000 0.00001 0.00001 1.97288 D1 -3.04781 0.00005 0.00000 0.00065 0.00065 -3.04716 D2 0.46151 -0.00019 0.00000 0.00778 0.00778 0.46929 D3 -0.03934 0.00008 0.00000 -0.00204 -0.00204 -0.04138 D4 -2.81320 -0.00016 0.00000 0.00509 0.00509 -2.80811 D5 0.00325 0.00009 0.00000 0.00075 0.00075 0.00400 D6 2.99224 0.00012 0.00000 -0.00268 -0.00268 2.98956 D7 -3.00674 0.00006 0.00000 0.00350 0.00350 -3.00324 D8 -0.01775 0.00009 0.00000 0.00007 0.00007 -0.01768 D9 -0.40221 0.00017 0.00000 -0.01007 -0.01007 -0.41227 D10 2.73279 0.00014 0.00000 -0.00866 -0.00866 2.72413 D11 3.09485 -0.00006 0.00000 -0.00303 -0.00303 3.09181 D12 -0.05334 -0.00009 0.00000 -0.00163 -0.00163 -0.05497 D13 2.91908 0.00006 0.00000 -0.00343 -0.00343 2.91565 D14 -0.06815 0.00003 0.00000 -0.00014 -0.00014 -0.06829 D15 1.15657 0.00043 0.00000 -0.00551 -0.00551 1.15107 D16 -1.83066 0.00039 0.00000 -0.00221 -0.00222 -1.83287 D17 -0.50593 0.00013 0.00000 -0.00643 -0.00643 -0.51236 D18 2.79002 0.00010 0.00000 -0.00314 -0.00314 2.78689 D19 -0.90557 0.00032 0.00000 0.00963 0.00964 -0.89593 D20 -3.04357 0.00023 0.00000 0.00918 0.00918 -3.03439 D21 1.18997 0.00032 0.00000 0.00891 0.00891 1.19888 D22 0.53200 -0.00010 0.00000 0.00366 0.00365 0.53565 D23 -2.58926 -0.00004 0.00000 0.00127 0.00127 -2.58799 D24 -2.88177 0.00000 0.00000 0.00068 0.00067 -2.88110 D25 0.28016 0.00006 0.00000 -0.00171 -0.00171 0.27845 D26 -1.19332 -0.00044 0.00000 -0.00034 -0.00034 -1.19365 D27 1.96861 -0.00038 0.00000 -0.00272 -0.00272 1.96589 D28 1.85785 0.00044 0.00000 -0.00255 -0.00255 1.85529 D29 -0.07835 -0.00002 0.00000 0.00434 0.00434 -0.07402 D30 3.06997 0.00001 0.00000 0.00290 0.00290 3.07287 D31 3.04214 -0.00008 0.00000 0.00680 0.00680 3.04894 D32 -0.09272 -0.00005 0.00000 0.00537 0.00537 -0.08736 D33 3.10938 -0.00005 0.00000 0.00154 0.00154 3.11092 D34 -0.02931 -0.00004 0.00000 0.00168 0.00168 -0.02763 D35 -0.01004 0.00002 0.00000 -0.00105 -0.00105 -0.01109 D36 3.13445 0.00002 0.00000 -0.00090 -0.00090 3.13355 D37 -0.00630 0.00002 0.00000 -0.00097 -0.00097 -0.00727 D38 -3.13499 0.00002 0.00000 -0.00064 -0.00064 -3.13563 D39 3.12816 -0.00001 0.00000 0.00055 0.00055 3.12871 D40 -0.00053 -0.00001 0.00000 0.00087 0.00087 0.00035 Item Value Threshold Converged? Maximum Force 0.001770 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.026574 0.001800 NO RMS Displacement 0.005545 0.001200 NO Predicted change in Energy= 1.374743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540900 -0.435579 1.731911 2 6 0 0.201116 0.784116 1.163347 3 6 0 -0.696384 -1.546274 -0.000708 4 6 0 0.083856 -1.635571 1.144350 5 1 0 1.260009 -0.481651 2.552364 6 1 0 0.457955 -2.591955 1.495806 7 1 0 -0.903005 -2.425053 -0.614354 8 1 0 0.624815 1.707640 1.562601 9 8 0 0.666156 -0.812876 -1.176954 10 8 0 2.777833 0.454744 -0.299956 11 16 0 1.422589 0.374009 -0.747971 12 6 0 -1.556866 -0.350286 -0.212878 13 6 0 -1.040568 0.916352 0.372955 14 6 0 -1.645791 2.102741 0.213225 15 1 0 -1.278801 3.020314 0.647078 16 1 0 -2.555464 2.239280 -0.351351 17 6 0 -2.718828 -0.452957 -0.872048 18 1 0 -3.391937 0.378534 -1.028505 19 1 0 -3.081263 -1.376873 -1.300079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387940 0.000000 3 C 2.401351 2.755223 0.000000 4 C 1.412125 2.422601 1.388491 0.000000 5 H 1.091963 2.157032 3.388078 2.167341 0.000000 6 H 2.170848 3.402110 2.159977 1.085423 2.492587 7 H 3.398209 3.831197 1.091561 2.165691 4.299249 8 H 2.151534 1.091705 3.844147 3.412423 2.485176 9 O 2.935905 2.871177 1.943693 2.530682 3.790802 10 O 3.150401 2.981478 4.020424 3.703100 3.363979 11 S 2.753657 2.305064 2.955662 3.067816 3.413326 12 C 2.861836 2.504270 1.488568 2.487166 3.949507 13 C 2.485060 1.477832 2.514481 2.893387 3.463653 14 C 3.678464 2.460197 3.776567 4.222990 4.538097 15 H 4.053564 2.730801 4.648932 4.876616 4.726461 16 H 4.591549 3.465624 4.231967 4.921138 5.512972 17 C 4.172138 3.768190 2.458629 3.649585 5.249625 18 H 4.873385 4.228326 3.468034 4.567171 5.933223 19 H 4.816540 4.638141 2.721159 4.007510 5.872766 6 7 8 9 10 6 H 0.000000 7 H 2.516513 0.000000 8 H 4.303350 4.914522 0.000000 9 O 3.217470 2.319030 3.722885 0.000000 10 O 4.229535 4.684084 3.110362 2.614415 0.000000 11 S 3.842134 3.641564 2.784557 1.471365 1.429658 12 C 3.464705 2.212098 3.485272 2.466832 4.409679 13 C 3.976755 3.486931 2.194287 2.881901 3.904622 14 C 5.301974 4.662353 2.670688 3.972219 4.748442 15 H 5.935843 5.602184 2.486976 4.669401 4.892372 16 H 5.986110 4.955380 3.749671 4.513991 5.624168 17 C 4.502665 2.693100 4.666438 3.417693 5.600401 18 H 5.478833 3.771791 4.961315 4.231975 6.213103 19 H 4.671130 2.512710 5.607510 3.791623 6.219652 11 12 13 14 15 11 S 0.000000 12 C 3.112568 0.000000 13 C 2.760027 1.487997 0.000000 14 C 3.650666 2.491347 1.341390 0.000000 15 H 4.030707 3.489669 2.135078 1.079283 0.000000 16 H 4.411513 2.778889 2.137678 1.079303 1.799095 17 C 4.224997 1.339851 2.498318 2.976712 4.055247 18 H 4.822694 2.136331 2.789672 2.750237 3.775171 19 H 4.863650 2.135339 3.496048 4.056893 5.135712 16 17 18 19 16 H 0.000000 17 C 2.746989 0.000000 18 H 2.149557 1.081171 0.000000 19 H 3.775328 1.080829 1.803254 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571228 -0.375343 1.729570 2 6 0 0.204542 0.822143 1.131285 3 6 0 -0.679506 -1.553891 0.052318 4 6 0 0.121311 -1.598415 1.185727 5 1 0 1.304788 -0.387155 2.538355 6 1 0 0.514871 -2.538719 1.558663 7 1 0 -0.884061 -2.453275 -0.531439 8 1 0 0.621836 1.762840 1.495669 9 8 0 0.652263 -0.837236 -1.168641 10 8 0 2.760375 0.484664 -0.366391 11 16 0 1.398979 0.372116 -0.788119 12 6 0 -1.560356 -0.376621 -0.179999 13 6 0 -1.052175 0.913821 0.359117 14 6 0 -1.676799 2.086548 0.175039 15 1 0 -1.315527 3.021551 0.575167 16 1 0 -2.597801 2.193783 -0.377364 17 6 0 -2.731802 -0.514730 -0.815483 18 1 0 -3.419206 0.302458 -0.984635 19 1 0 -3.088332 -1.455837 -1.209684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5595868 0.9418818 0.8586801 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 347.7569980630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3com\ME EXT\TSendoPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002430 -0.000622 -0.001230 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644087207030E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 1.0002 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 0.000003574 -0.000093730 0.000045945 2 6 0.000018154 0.000054364 -0.000014807 3 6 -0.000068297 -0.000001795 -0.000022157 4 6 0.000014986 0.000025875 0.000031316 5 1 0.000008072 -0.000005662 -0.000002654 6 1 0.000016355 -0.000002496 -0.000009855 7 1 0.000008596 0.000019956 -0.000004502 8 1 -0.000002359 0.000006852 0.000004802 9 8 -0.000009773 -0.000091646 -0.000001206 10 8 -0.000021145 0.000003361 0.000038830 11 16 0.000004657 0.000084864 -0.000061571 12 6 0.000035941 -0.000002584 0.000046094 13 6 -0.000016205 -0.000005748 -0.000023199 14 6 0.000004083 0.000002745 -0.000005571 15 1 0.000000086 0.000000709 -0.000000130 16 1 -0.000000448 0.000000953 -0.000000639 17 6 0.000004808 0.000003863 -0.000018824 18 1 -0.000000316 0.000000229 -0.000001886 19 1 -0.000000768 -0.000000111 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093730 RMS 0.000029223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089626 RMS 0.000024803 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- -0.05740 0.00162 0.00837 0.01069 0.01369 Eigenvalues --- 0.01703 0.01821 0.01935 0.01988 0.02121 Eigenvalues --- 0.02450 0.02854 0.04002 0.04412 0.04523 Eigenvalues --- 0.04707 0.06779 0.07902 0.08528 0.08575 Eigenvalues --- 0.08727 0.10190 0.10494 0.10691 0.10805 Eigenvalues --- 0.10938 0.13779 0.13937 0.14872 0.15532 Eigenvalues --- 0.17903 0.18961 0.25999 0.26337 0.26851 Eigenvalues --- 0.26931 0.27261 0.27933 0.27946 0.28091 Eigenvalues --- 0.31862 0.36988 0.37817 0.39114 0.45906 Eigenvalues --- 0.49647 0.57257 0.60534 0.72575 0.75568 Eigenvalues --- 0.77073 Eigenvectors required to have negative eigenvalues: R8 D2 D9 D17 D22 1 0.76722 -0.20527 0.20174 0.18665 -0.17372 R11 D10 D4 D18 D23 1 -0.17359 0.17099 -0.16735 0.14798 -0.14227 RFO step: Lambda0=6.002866579D-09 Lambda=-6.51751991D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00170392 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62283 0.00007 0.00000 0.00007 0.00007 2.62290 R2 2.66853 -0.00004 0.00000 -0.00002 -0.00002 2.66851 R3 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 R4 2.06302 0.00001 0.00000 0.00000 0.00000 2.06303 R5 2.79270 0.00003 0.00000 -0.00001 -0.00001 2.79269 R6 2.62387 0.00004 0.00000 0.00001 0.00001 2.62388 R7 2.06275 -0.00002 0.00000 -0.00005 -0.00005 2.06270 R8 3.67305 -0.00001 0.00000 -0.00002 -0.00002 3.67303 R9 2.81299 -0.00003 0.00000 -0.00007 -0.00007 2.81292 R10 2.05115 0.00000 0.00000 0.00004 0.00004 2.05119 R11 2.78048 0.00006 0.00000 0.00010 0.00010 2.78058 R12 2.70166 -0.00001 0.00000 0.00002 0.00002 2.70168 R13 2.81191 0.00001 0.00000 -0.00004 -0.00004 2.81187 R14 2.53195 0.00001 0.00000 0.00004 0.00004 2.53199 R15 2.53486 0.00000 0.00000 0.00001 0.00001 2.53487 R16 2.03955 0.00000 0.00000 0.00001 0.00001 2.03956 R17 2.03959 0.00000 0.00000 -0.00001 -0.00001 2.03958 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.09103 -0.00002 0.00000 -0.00007 -0.00007 2.09097 A2 2.10144 0.00002 0.00000 0.00003 0.00003 2.10147 A3 2.08279 0.00001 0.00000 0.00000 0.00000 2.08279 A4 2.09275 0.00001 0.00000 0.00003 0.00003 2.09278 A5 2.09835 -0.00001 0.00000 -0.00010 -0.00010 2.09825 A6 2.03308 0.00000 0.00000 0.00005 0.00005 2.03313 A7 2.11555 -0.00002 0.00000 0.00002 0.00002 2.11557 A8 1.70057 0.00004 0.00000 -0.00013 -0.00013 1.70044 A9 2.08753 0.00000 0.00000 0.00014 0.00014 2.08767 A10 1.66720 -0.00001 0.00000 -0.00058 -0.00058 1.66663 A11 2.04573 0.00003 0.00000 0.00002 0.00002 2.04576 A12 1.58661 -0.00005 0.00000 0.00006 0.00006 1.58667 A13 2.06049 0.00003 0.00000 0.00005 0.00005 2.06054 A14 2.09726 -0.00002 0.00000 -0.00004 -0.00004 2.09722 A15 2.11457 -0.00001 0.00000 -0.00010 -0.00010 2.11447 A16 2.08096 -0.00005 0.00000 -0.00007 -0.00007 2.08089 A17 2.24498 0.00003 0.00000 -0.00001 -0.00001 2.24497 A18 2.01223 0.00000 0.00000 0.00012 0.00012 2.01235 A19 2.10583 0.00000 0.00000 -0.00006 -0.00006 2.10577 A20 2.16498 0.00000 0.00000 -0.00005 -0.00005 2.16492 A21 2.01079 0.00001 0.00000 -0.00004 -0.00004 2.01075 A22 2.11990 -0.00001 0.00000 -0.00001 -0.00001 2.11988 A23 2.15249 0.00000 0.00000 0.00005 0.00005 2.15254 A24 2.15393 0.00000 0.00000 -0.00003 -0.00003 2.15390 A25 2.15851 0.00000 0.00000 0.00003 0.00003 2.15854 A26 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A27 2.15577 0.00000 0.00000 0.00001 0.00001 2.15578 A28 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A29 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 D1 -3.04716 0.00000 0.00000 0.00016 0.00016 -3.04700 D2 0.46929 0.00000 0.00000 0.00020 0.00020 0.46949 D3 -0.04138 -0.00001 0.00000 -0.00023 -0.00023 -0.04160 D4 -2.80811 -0.00002 0.00000 -0.00019 -0.00019 -2.80830 D5 0.00400 -0.00002 0.00000 0.00042 0.00042 0.00442 D6 2.98956 -0.00002 0.00000 -0.00022 -0.00022 2.98934 D7 -3.00324 0.00000 0.00000 0.00080 0.00080 -3.00244 D8 -0.01768 -0.00001 0.00000 0.00016 0.00016 -0.01752 D9 -0.41227 0.00001 0.00000 -0.00141 -0.00141 -0.41368 D10 2.72413 0.00001 0.00000 -0.00151 -0.00151 2.72262 D11 3.09181 0.00000 0.00000 -0.00136 -0.00136 3.09045 D12 -0.05497 0.00000 0.00000 -0.00146 -0.00146 -0.05643 D13 2.91565 -0.00001 0.00000 -0.00059 -0.00059 2.91506 D14 -0.06829 0.00000 0.00000 0.00006 0.00006 -0.06823 D15 1.15107 -0.00002 0.00000 0.00018 0.00018 1.15124 D16 -1.83287 -0.00002 0.00000 0.00083 0.00083 -1.83205 D17 -0.51236 0.00001 0.00000 0.00015 0.00015 -0.51221 D18 2.78689 0.00002 0.00000 0.00080 0.00080 2.78769 D19 -0.89593 -0.00008 0.00000 -0.00278 -0.00278 -0.89871 D20 -3.03439 -0.00006 0.00000 -0.00265 -0.00265 -3.03703 D21 1.19888 -0.00008 0.00000 -0.00264 -0.00264 1.19624 D22 0.53565 0.00000 0.00000 -0.00135 -0.00135 0.53430 D23 -2.58799 -0.00001 0.00000 -0.00210 -0.00210 -2.59009 D24 -2.88110 0.00001 0.00000 -0.00064 -0.00064 -2.88174 D25 0.27845 0.00000 0.00000 -0.00139 -0.00139 0.27706 D26 -1.19365 -0.00002 0.00000 -0.00125 -0.00125 -1.19491 D27 1.96589 -0.00003 0.00000 -0.00200 -0.00200 1.96389 D28 1.85529 -0.00009 0.00000 0.00030 0.00030 1.85559 D29 -0.07402 -0.00001 0.00000 0.00187 0.00187 -0.07215 D30 3.07287 -0.00001 0.00000 0.00197 0.00197 3.07485 D31 3.04894 0.00000 0.00000 0.00265 0.00265 3.05159 D32 -0.08736 0.00000 0.00000 0.00275 0.00275 -0.08461 D33 3.11092 0.00001 0.00000 0.00053 0.00053 3.11145 D34 -0.02763 0.00000 0.00000 0.00061 0.00061 -0.02702 D35 -0.01109 0.00000 0.00000 -0.00029 -0.00029 -0.01138 D36 3.13355 0.00000 0.00000 -0.00021 -0.00021 3.13334 D37 -0.00727 0.00000 0.00000 0.00013 0.00013 -0.00714 D38 -3.13563 0.00000 0.00000 0.00019 0.00019 -3.13544 D39 3.12871 0.00000 0.00000 0.00002 0.00002 3.12873 D40 0.00035 0.00000 0.00000 0.00008 0.00008 0.00042 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005628 0.001800 NO RMS Displacement 0.001704 0.001200 NO Predicted change in Energy=-3.228750D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541283 -0.435460 1.732105 2 6 0 0.201702 0.784065 1.162961 3 6 0 -0.696986 -1.546619 0.000448 4 6 0 0.083390 -1.635557 1.145448 5 1 0 1.261072 -0.481398 2.551971 6 1 0 0.457421 -2.591907 1.497128 7 1 0 -0.903796 -2.425583 -0.612822 8 1 0 0.626097 1.707659 1.561316 9 8 0 0.666057 -0.815228 -1.176446 10 8 0 2.775793 0.456771 -0.300975 11 16 0 1.420977 0.373550 -0.749860 12 6 0 -1.556673 -0.350280 -0.212717 13 6 0 -1.040495 0.916262 0.373379 14 6 0 -1.646259 2.102518 0.214681 15 1 0 -1.279267 3.019990 0.648755 16 1 0 -2.556405 2.239042 -0.349130 17 6 0 -2.717636 -0.452403 -0.873769 18 1 0 -3.390016 0.379443 -1.031483 19 1 0 -3.079938 -1.376209 -1.302156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387977 0.000000 3 C 2.401379 2.755207 0.000000 4 C 1.412114 2.422576 1.388497 0.000000 5 H 1.091965 2.157084 3.388061 2.167331 0.000000 6 H 2.170832 3.402094 2.159938 1.085441 2.492548 7 H 3.398165 3.831105 1.091534 2.165685 4.299119 8 H 2.151586 1.091707 3.844110 3.412414 2.485269 9 O 2.935891 2.871617 1.943682 2.530540 3.790326 10 O 3.150004 2.979291 4.020525 3.703918 3.363606 11 S 2.754724 2.305219 2.955635 3.068850 3.414468 12 C 2.861994 2.504218 1.488532 2.487238 3.949731 13 C 2.485017 1.477826 2.514530 2.893266 3.463658 14 C 3.678213 2.460186 3.776668 4.222703 4.537855 15 H 4.053169 2.730757 4.649008 4.876233 4.726020 16 H 4.591315 3.465622 4.232124 4.920854 5.512741 17 C 4.172699 3.768243 2.458575 3.650046 5.250396 18 H 4.874074 4.228444 3.467998 4.567691 5.934207 19 H 4.817157 4.638184 2.721081 4.008076 5.873615 6 7 8 9 10 6 H 0.000000 7 H 2.516439 0.000000 8 H 4.303352 4.914380 0.000000 9 O 3.216849 2.318481 3.723156 0.000000 10 O 4.231130 4.684505 3.107095 2.614463 0.000000 11 S 3.843349 3.641221 2.784459 1.471418 1.429668 12 C 3.464828 2.212060 3.485224 2.466876 4.407877 13 C 3.976659 3.487005 2.194318 2.883112 3.902556 14 C 5.301676 4.662586 2.670757 3.974328 4.746465 15 H 5.935419 5.602394 2.487044 4.671674 4.890356 16 H 5.985807 4.955741 3.749732 4.516335 5.622379 17 C 4.503290 2.692870 4.666482 3.416524 5.597540 18 H 5.479559 3.771569 4.961444 4.230837 6.209414 19 H 4.671919 2.512362 5.607532 3.789853 6.217055 11 12 13 14 15 11 S 0.000000 12 C 3.111085 0.000000 13 C 2.759537 1.487978 0.000000 14 C 3.650699 2.491368 1.341394 0.000000 15 H 4.031263 3.489672 2.135068 1.079286 0.000000 16 H 4.411373 2.778968 2.137697 1.079299 1.799094 17 C 4.222045 1.339871 2.498284 2.976608 4.055182 18 H 4.819232 2.136357 2.789635 2.750018 3.775043 19 H 4.860548 2.135356 3.496022 4.056818 5.135663 16 17 18 19 16 H 0.000000 17 C 2.746838 0.000000 18 H 2.149098 1.081174 0.000000 19 H 3.775233 1.080831 1.803254 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571751 -0.374763 1.730127 2 6 0 0.205319 0.822418 1.130990 3 6 0 -0.679652 -1.554102 0.053889 4 6 0 0.121120 -1.598038 1.187360 5 1 0 1.305853 -0.386283 2.538427 6 1 0 0.514584 -2.538222 1.560754 7 1 0 -0.884272 -2.453773 -0.529351 8 1 0 0.623210 1.763246 1.494354 9 8 0 0.652807 -0.839651 -1.167590 10 8 0 2.758730 0.486759 -0.366876 11 16 0 1.397851 0.371590 -0.789599 12 6 0 -1.559725 -0.376567 -0.179799 13 6 0 -1.051778 0.913899 0.359429 14 6 0 -1.676928 2.086465 0.176085 15 1 0 -1.315736 3.021456 0.576322 16 1 0 -2.598307 2.193575 -0.375709 17 6 0 -2.730110 -0.514319 -0.817354 18 1 0 -3.416807 0.303145 -0.988042 19 1 0 -3.086427 -1.455407 -1.211801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5584975 0.9422693 0.8591333 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 347.7645066432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3com\ME EXT\TSendoPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000185 -0.000051 -0.000054 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644069423947E-02 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0002 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 0.000012090 -0.000039851 -0.000011429 2 6 -0.000021710 0.000037246 -0.000016659 3 6 -0.000022841 0.000000100 0.000004588 4 6 0.000034576 0.000006672 0.000006189 5 1 -0.000003205 -0.000000428 0.000002928 6 1 0.000001642 0.000000806 0.000001439 7 1 -0.000012162 -0.000003637 0.000003129 8 1 -0.000003688 0.000001233 0.000008762 9 8 -0.000010365 -0.000023079 -0.000035193 10 8 0.000025727 0.000001625 -0.000019163 11 16 0.000009112 0.000013931 0.000062963 12 6 0.000004512 0.000002253 -0.000000254 13 6 -0.000018874 0.000002400 0.000000399 14 6 0.000003632 -0.000000275 -0.000008083 15 1 -0.000000151 -0.000000204 0.000000400 16 1 0.000000921 0.000000476 -0.000001213 17 6 0.000000852 0.000000539 0.000001829 18 1 -0.000000061 0.000000406 -0.000000294 19 1 -0.000000006 -0.000000213 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062963 RMS 0.000015523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055049 RMS 0.000014393 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05551 -0.00012 0.00854 0.01063 0.01350 Eigenvalues --- 0.01698 0.01807 0.01931 0.01987 0.02121 Eigenvalues --- 0.02536 0.02879 0.03973 0.04416 0.04528 Eigenvalues --- 0.05058 0.06795 0.07932 0.08528 0.08582 Eigenvalues --- 0.08815 0.10197 0.10496 0.10693 0.10806 Eigenvalues --- 0.10938 0.13783 0.14074 0.14872 0.15538 Eigenvalues --- 0.17906 0.19355 0.26001 0.26343 0.26851 Eigenvalues --- 0.26932 0.27262 0.27939 0.27949 0.28091 Eigenvalues --- 0.32360 0.36993 0.37836 0.39125 0.45915 Eigenvalues --- 0.49644 0.57259 0.60570 0.72575 0.75568 Eigenvalues --- 0.77072 Eigenvectors required to have negative eigenvalues: R8 D9 D2 D17 D10 1 0.77104 0.20512 -0.20367 0.18754 0.17554 R11 D22 D4 D18 D23 1 -0.17113 -0.16986 -0.16490 0.14477 -0.13723 RFO step: Lambda0=2.572612262D-12 Lambda=-1.15856763D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14646434 RMS(Int)= 0.01150825 Iteration 2 RMS(Cart)= 0.02226397 RMS(Int)= 0.00122285 Iteration 3 RMS(Cart)= 0.00026356 RMS(Int)= 0.00121466 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00121466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62290 0.00004 0.00000 0.00712 0.00783 2.63073 R2 2.66851 -0.00001 0.00000 -0.00503 -0.00376 2.66475 R3 2.06351 0.00000 0.00000 -0.00012 -0.00012 2.06339 R4 2.06303 0.00000 0.00000 0.00100 0.00100 2.06402 R5 2.79269 0.00000 0.00000 0.00036 -0.00012 2.79257 R6 2.62388 0.00001 0.00000 0.00254 0.00305 2.62693 R7 2.06270 0.00000 0.00000 0.00144 0.00144 2.06414 R8 3.67303 0.00001 0.00000 0.01617 0.01617 3.68920 R9 2.81292 0.00001 0.00000 -0.00142 -0.00204 2.81088 R10 2.05119 0.00000 0.00000 0.00066 0.00066 2.05184 R11 2.78058 0.00004 0.00000 0.00922 0.00922 2.78979 R12 2.70168 0.00002 0.00000 0.00408 0.00408 2.70576 R13 2.81187 -0.00001 0.00000 -0.00226 -0.00351 2.80836 R14 2.53199 0.00000 0.00000 0.00211 0.00211 2.53410 R15 2.53487 0.00000 0.00000 -0.00048 -0.00048 2.53438 R16 2.03956 0.00000 0.00000 0.00037 0.00037 2.03993 R17 2.03958 0.00000 0.00000 0.00025 0.00025 2.03983 R18 2.04312 0.00000 0.00000 0.00013 0.00013 2.04325 R19 2.04248 0.00000 0.00000 0.00031 0.00031 2.04279 A1 2.09097 0.00001 0.00000 -0.00313 -0.00422 2.08674 A2 2.10147 0.00000 0.00000 -0.00019 0.00032 2.10179 A3 2.08279 0.00000 0.00000 0.00354 0.00415 2.08694 A4 2.09278 0.00000 0.00000 -0.00141 -0.00042 2.09236 A5 2.09825 0.00000 0.00000 -0.01424 -0.01744 2.08081 A6 2.03313 0.00000 0.00000 0.00078 0.00197 2.03510 A7 2.11557 0.00001 0.00000 -0.00644 -0.00526 2.11031 A8 1.70044 -0.00004 0.00000 -0.01790 -0.01751 1.68294 A9 2.08767 0.00001 0.00000 0.02402 0.02130 2.10897 A10 1.66663 0.00001 0.00000 0.02494 0.02470 1.69133 A11 2.04576 -0.00002 0.00000 -0.01192 -0.01061 2.03514 A12 1.58667 0.00003 0.00000 -0.02743 -0.02717 1.55950 A13 2.06054 -0.00002 0.00000 0.00084 -0.00037 2.06016 A14 2.09722 0.00001 0.00000 0.00094 0.00159 2.09881 A15 2.11447 0.00001 0.00000 -0.00228 -0.00168 2.11279 A16 2.08089 -0.00001 0.00000 -0.01857 -0.01857 2.06232 A17 2.24497 -0.00001 0.00000 -0.01056 -0.01056 2.23441 A18 2.01235 0.00002 0.00000 0.00634 0.00023 2.01258 A19 2.10577 -0.00001 0.00000 -0.00208 0.00021 2.10598 A20 2.16492 -0.00001 0.00000 -0.00334 -0.00104 2.16389 A21 2.01075 -0.00001 0.00000 0.00010 -0.00541 2.00534 A22 2.11988 0.00001 0.00000 -0.00481 -0.00214 2.11774 A23 2.15254 0.00000 0.00000 0.00462 0.00729 2.15983 A24 2.15390 0.00000 0.00000 -0.00072 -0.00072 2.15318 A25 2.15854 0.00000 0.00000 0.00102 0.00102 2.15956 A26 1.97068 0.00000 0.00000 -0.00031 -0.00031 1.97037 A27 2.15578 0.00000 0.00000 0.00068 0.00068 2.15646 A28 2.15453 0.00000 0.00000 -0.00043 -0.00043 2.15409 A29 1.97287 0.00000 0.00000 -0.00025 -0.00025 1.97262 D1 -3.04700 -0.00001 0.00000 -0.01327 -0.01377 -3.06077 D2 0.46949 -0.00001 0.00000 0.03192 0.03101 0.50050 D3 -0.04160 0.00000 0.00000 -0.01116 -0.01128 -0.05288 D4 -2.80830 0.00000 0.00000 0.03403 0.03350 -2.77480 D5 0.00442 0.00001 0.00000 0.03072 0.03062 0.03504 D6 2.98934 0.00001 0.00000 0.02693 0.02720 3.01654 D7 -3.00244 -0.00001 0.00000 0.02892 0.02844 -2.97400 D8 -0.01752 0.00000 0.00000 0.02512 0.02502 0.00750 D9 -0.41368 0.00001 0.00000 -0.16011 -0.15985 -0.57353 D10 2.72262 0.00001 0.00000 -0.17913 -0.17892 2.54370 D11 3.09045 0.00000 0.00000 -0.11609 -0.11619 2.97426 D12 -0.05643 0.00001 0.00000 -0.13512 -0.13526 -0.19169 D13 2.91506 0.00001 0.00000 0.00990 0.01034 2.92540 D14 -0.06823 0.00000 0.00000 0.01342 0.01348 -0.05475 D15 1.15124 0.00002 0.00000 -0.00680 -0.00665 1.14460 D16 -1.83205 0.00001 0.00000 -0.00327 -0.00351 -1.83555 D17 -0.51221 0.00001 0.00000 0.03118 0.03200 -0.48021 D18 2.78769 0.00000 0.00000 0.03470 0.03514 2.82282 D19 -0.89871 0.00004 0.00000 -0.04187 -0.04089 -0.93960 D20 -3.03703 0.00003 0.00000 -0.03711 -0.03714 -3.07418 D21 1.19624 0.00004 0.00000 -0.02360 -0.02454 1.17170 D22 0.53430 -0.00001 0.00000 -0.15973 -0.15996 0.37434 D23 -2.59009 -0.00001 0.00000 -0.21647 -0.21684 -2.80693 D24 -2.88174 0.00000 0.00000 -0.13870 -0.13862 -3.02035 D25 0.27706 0.00000 0.00000 -0.19544 -0.19550 0.08156 D26 -1.19491 0.00002 0.00000 -0.12576 -0.12546 -1.32037 D27 1.96389 0.00002 0.00000 -0.18250 -0.18234 1.78155 D28 1.85559 0.00006 0.00000 0.11281 0.11281 1.96840 D29 -0.07215 0.00001 0.00000 0.21383 0.21355 0.14141 D30 3.07485 0.00000 0.00000 0.23328 0.23318 -2.97516 D31 3.05159 0.00001 0.00000 0.27276 0.27257 -2.95902 D32 -0.08461 0.00000 0.00000 0.29221 0.29220 0.20759 D33 3.11145 0.00000 0.00000 0.04672 0.04673 -3.12501 D34 -0.02702 0.00000 0.00000 0.04683 0.04684 0.01982 D35 -0.01138 0.00000 0.00000 -0.01529 -0.01530 -0.02667 D36 3.13334 0.00000 0.00000 -0.01518 -0.01519 3.11815 D37 -0.00714 0.00000 0.00000 0.02291 0.02303 0.01589 D38 -3.13544 0.00000 0.00000 0.02374 0.02386 -3.11158 D39 3.12873 0.00000 0.00000 0.00229 0.00218 3.13091 D40 0.00042 0.00000 0.00000 0.00312 0.00301 0.00343 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.546910 0.001800 NO RMS Displacement 0.162748 0.001200 NO Predicted change in Energy=-3.383891D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585986 -0.386082 1.712024 2 6 0 0.241664 0.811260 1.090884 3 6 0 -0.750332 -1.553060 0.094573 4 6 0 0.063935 -1.600194 1.220253 5 1 0 1.349537 -0.404579 2.492340 6 1 0 0.413447 -2.547520 1.619440 7 1 0 -1.015911 -2.465217 -0.444457 8 1 0 0.701371 1.746237 1.418699 9 8 0 0.626932 -0.939973 -1.145791 10 8 0 2.774255 0.385833 -0.463978 11 16 0 1.386106 0.277391 -0.797755 12 6 0 -1.549152 -0.337926 -0.218244 13 6 0 -1.063848 0.919866 0.407049 14 6 0 -1.750316 2.071918 0.393269 15 1 0 -1.396148 2.979693 0.857807 16 1 0 -2.718079 2.187544 -0.070664 17 6 0 -2.599132 -0.405039 -1.049678 18 1 0 -3.202348 0.450328 -1.320895 19 1 0 -2.931643 -1.321823 -1.516042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392121 0.000000 3 C 2.400778 2.750764 0.000000 4 C 1.410123 2.421454 1.390111 0.000000 5 H 1.091900 2.160955 3.387882 2.168058 0.000000 6 H 2.170290 3.404451 2.160684 1.085788 2.496080 7 H 3.396953 3.830675 1.092298 2.164623 4.297249 8 H 2.155490 1.092234 3.840067 3.412376 2.489745 9 O 2.911285 2.866699 1.952239 2.520123 3.747639 10 O 3.181094 3.002099 4.061281 3.758560 3.375557 11 S 2.716502 2.271943 2.951469 3.057093 3.360230 12 C 2.878727 2.498293 1.487454 2.502927 3.969144 13 C 2.475967 1.477765 2.512230 2.878177 3.453552 14 C 3.638570 2.458436 3.772222 4.178495 4.488678 15 H 3.998372 2.727426 4.641708 4.820640 4.654436 16 H 4.551744 3.464596 4.229829 4.873708 5.462013 17 C 4.215725 3.759191 2.458724 3.697690 5.304515 18 H 4.924394 4.219973 3.468357 4.618515 5.999274 19 H 4.865155 4.627741 2.721336 4.066729 5.936073 6 7 8 9 10 6 H 0.000000 7 H 2.511874 0.000000 8 H 4.308079 4.914952 0.000000 9 O 3.205665 2.348866 3.714549 0.000000 10 O 4.303325 4.742808 3.113201 2.614120 0.000000 11 S 3.843049 3.662841 2.745732 1.476295 1.431825 12 C 3.480113 2.204741 3.476805 2.440932 4.390451 13 C 3.959175 3.490866 2.195979 2.954497 3.971765 14 C 5.246388 4.671908 2.677377 4.134187 4.904029 15 H 5.865561 5.611373 2.497118 4.844692 5.086008 16 H 5.923153 4.968428 3.755742 4.703867 5.793668 17 C 4.559611 2.667810 4.649107 3.271527 5.462766 18 H 5.541357 3.748206 4.942042 4.077621 6.038067 19 H 4.745863 2.475009 5.587888 3.598105 6.048157 11 12 13 14 15 11 S 0.000000 12 C 3.054536 0.000000 13 C 2.804747 1.486120 0.000000 14 C 3.804735 2.494346 1.341138 0.000000 15 H 4.217139 3.491116 2.134594 1.079484 0.000000 16 H 4.584941 2.786784 2.138152 1.079429 1.799183 17 C 4.051086 1.340987 2.496903 2.989632 4.067196 18 H 4.621417 2.137812 2.789164 2.770615 3.795627 19 H 4.660084 2.136262 3.494582 4.069211 5.147421 16 17 18 19 16 H 0.000000 17 C 2.773824 0.000000 18 H 2.194428 1.081240 0.000000 19 H 3.801366 1.080996 1.803298 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593213 -0.025252 1.756108 2 6 0 0.171589 1.023700 0.943745 3 6 0 -0.636336 -1.539259 0.356206 4 6 0 0.165477 -1.338981 1.473968 5 1 0 1.346590 0.141984 2.528572 6 1 0 0.577067 -2.178666 2.025746 7 1 0 -0.829331 -2.545296 -0.022946 8 1 0 0.559132 2.031105 1.110841 9 8 0 0.708449 -1.042893 -0.969090 10 8 0 2.746852 0.530393 -0.518195 11 16 0 1.374195 0.267322 -0.829206 12 6 0 -1.516278 -0.454480 -0.155143 13 6 0 -1.129943 0.921769 0.251349 14 6 0 -1.896944 2.002480 0.045375 15 1 0 -1.614375 2.998238 0.351815 16 1 0 -2.864795 1.968611 -0.431371 17 6 0 -2.548574 -0.735222 -0.963718 18 1 0 -3.208165 0.016916 -1.373972 19 1 0 -2.808875 -1.738571 -1.270452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5355375 0.9370978 0.8697594 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 347.6447292278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3com\ME EXT\TSendoPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996739 0.076848 0.005205 -0.024055 Ang= 9.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729706037754E-02 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 1.0002 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 -0.000216213 0.001062075 0.000242766 2 6 0.002370070 -0.001400511 0.002635231 3 6 0.000944582 -0.000930182 -0.000114010 4 6 -0.001071326 -0.000036581 -0.000407572 5 1 -0.000207370 -0.000043071 0.000015761 6 1 -0.000212376 0.000080545 0.000021849 7 1 0.000844578 -0.000053172 -0.000038214 8 1 -0.000193574 0.000061474 0.000113006 9 8 -0.000204002 0.001843709 0.001621026 10 8 -0.001834955 -0.000017225 0.001776021 11 16 0.000447212 -0.000908338 -0.004467784 12 6 -0.000340079 -0.000285809 -0.001524225 13 6 -0.000104123 0.001007528 -0.000866981 14 6 0.000222157 -0.000501740 -0.000668900 15 1 0.000011512 -0.000003562 0.000005150 16 1 0.000045661 -0.000153773 0.000041625 17 6 -0.000682818 0.000348488 0.001500961 18 1 0.000098161 -0.000070505 0.000122522 19 1 0.000082904 0.000000650 -0.000008233 ------------------------------------------------------------------- Cartesian Forces: Max 0.004467784 RMS 0.001036519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004525410 RMS 0.000999677 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05550 0.00199 0.00863 0.01063 0.01354 Eigenvalues --- 0.01698 0.01808 0.01932 0.01986 0.02121 Eigenvalues --- 0.02535 0.02879 0.03973 0.04416 0.04529 Eigenvalues --- 0.05117 0.06797 0.07940 0.08528 0.08584 Eigenvalues --- 0.08848 0.10183 0.10472 0.10693 0.10804 Eigenvalues --- 0.10912 0.13795 0.14069 0.14822 0.15446 Eigenvalues --- 0.17897 0.19481 0.25987 0.26341 0.26851 Eigenvalues --- 0.26931 0.27245 0.27939 0.27949 0.28091 Eigenvalues --- 0.32362 0.36968 0.37849 0.39054 0.45892 Eigenvalues --- 0.49634 0.57218 0.60552 0.72571 0.75556 Eigenvalues --- 0.77072 Eigenvectors required to have negative eigenvalues: R8 D9 D2 D17 D10 1 -0.77127 -0.20351 0.20059 -0.18973 -0.17373 D22 R11 D4 D18 D23 1 0.17214 0.17092 0.16210 -0.14720 0.14089 RFO step: Lambda0=5.450969761D-06 Lambda=-1.32209203D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09949202 RMS(Int)= 0.00222198 Iteration 2 RMS(Cart)= 0.00383406 RMS(Int)= 0.00045937 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00045936 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63073 -0.00179 0.00000 -0.00662 -0.00634 2.62439 R2 2.66475 0.00012 0.00000 0.00191 0.00240 2.66715 R3 2.06339 -0.00013 0.00000 -0.00008 -0.00008 2.06332 R4 2.06402 0.00001 0.00000 -0.00094 -0.00094 2.06308 R5 2.79257 0.00194 0.00000 0.00144 0.00124 2.79382 R6 2.62693 -0.00001 0.00000 -0.00253 -0.00233 2.62459 R7 2.06414 -0.00014 0.00000 -0.00112 -0.00112 2.06302 R8 3.68920 -0.00015 0.00000 -0.01338 -0.01338 3.67581 R9 2.81088 0.00003 0.00000 0.00219 0.00197 2.81285 R10 2.05184 -0.00013 0.00000 -0.00042 -0.00042 2.05142 R11 2.78979 -0.00211 0.00000 -0.00729 -0.00729 2.78251 R12 2.70576 -0.00137 0.00000 -0.00336 -0.00336 2.70240 R13 2.80836 0.00114 0.00000 0.00419 0.00370 2.81206 R14 2.53410 -0.00062 0.00000 -0.00178 -0.00178 2.53232 R15 2.53438 -0.00070 0.00000 -0.00005 -0.00005 2.53434 R16 2.03993 0.00000 0.00000 -0.00025 -0.00025 2.03968 R17 2.03983 -0.00008 0.00000 -0.00021 -0.00021 2.03961 R18 2.04325 -0.00014 0.00000 -0.00026 -0.00026 2.04299 R19 2.04279 -0.00002 0.00000 -0.00021 -0.00021 2.04257 A1 2.08674 -0.00045 0.00000 0.00303 0.00263 2.08937 A2 2.10179 0.00022 0.00000 0.00004 0.00024 2.10203 A3 2.08694 0.00018 0.00000 -0.00324 -0.00302 2.08392 A4 2.09236 0.00045 0.00000 0.00127 0.00166 2.09402 A5 2.08081 -0.00064 0.00000 0.01157 0.01030 2.09111 A6 2.03510 0.00016 0.00000 -0.00204 -0.00160 2.03350 A7 2.11031 -0.00101 0.00000 0.00070 0.00115 2.11145 A8 1.68294 0.00255 0.00000 0.01577 0.01585 1.69879 A9 2.10897 -0.00063 0.00000 -0.01243 -0.01342 2.09555 A10 1.69133 -0.00045 0.00000 -0.01431 -0.01438 1.67695 A11 2.03514 0.00158 0.00000 0.00826 0.00871 2.04385 A12 1.55950 -0.00193 0.00000 0.01152 0.01164 1.57114 A13 2.06016 0.00165 0.00000 0.00285 0.00237 2.06253 A14 2.09881 -0.00086 0.00000 -0.00225 -0.00201 2.09680 A15 2.11279 -0.00077 0.00000 0.00006 0.00029 2.11309 A16 2.06232 0.00088 0.00000 0.01548 0.01548 2.07780 A17 2.23441 0.00104 0.00000 0.00926 0.00926 2.24367 A18 2.01258 -0.00099 0.00000 0.00278 0.00047 2.01304 A19 2.10598 0.00116 0.00000 0.00012 0.00097 2.10695 A20 2.16389 -0.00016 0.00000 -0.00155 -0.00070 2.16319 A21 2.00534 0.00109 0.00000 0.00809 0.00601 2.01135 A22 2.11774 0.00009 0.00000 0.00015 0.00118 2.11892 A23 2.15983 -0.00119 0.00000 -0.00808 -0.00705 2.15278 A24 2.15318 0.00008 0.00000 0.00055 0.00055 2.15372 A25 2.15956 -0.00018 0.00000 -0.00099 -0.00099 2.15857 A26 1.97037 0.00010 0.00000 0.00045 0.00045 1.97082 A27 2.15646 -0.00008 0.00000 -0.00051 -0.00051 2.15596 A28 2.15409 -0.00002 0.00000 0.00001 0.00001 2.15410 A29 1.97262 0.00010 0.00000 0.00050 0.00050 1.97312 D1 -3.06077 0.00014 0.00000 0.01029 0.01012 -3.05065 D2 0.50050 0.00017 0.00000 -0.01799 -0.01830 0.48219 D3 -0.05288 -0.00023 0.00000 0.00863 0.00859 -0.04429 D4 -2.77480 -0.00020 0.00000 -0.01964 -0.01983 -2.79463 D5 0.03504 -0.00077 0.00000 -0.01980 -0.01982 0.01522 D6 3.01654 -0.00065 0.00000 -0.01526 -0.01518 3.00136 D7 -2.97400 -0.00041 0.00000 -0.01841 -0.01856 -2.99256 D8 0.00750 -0.00029 0.00000 -0.01387 -0.01392 -0.00642 D9 -0.57353 0.00053 0.00000 0.09791 0.09796 -0.47557 D10 2.54370 -0.00001 0.00000 0.10472 0.10477 2.64848 D11 2.97426 0.00048 0.00000 0.06989 0.06985 3.04411 D12 -0.19169 -0.00006 0.00000 0.07670 0.07667 -0.11502 D13 2.92540 -0.00005 0.00000 -0.00505 -0.00496 2.92044 D14 -0.05475 -0.00016 0.00000 -0.00941 -0.00942 -0.06418 D15 1.14460 -0.00089 0.00000 0.00178 0.00179 1.14639 D16 -1.83555 -0.00100 0.00000 -0.00257 -0.00267 -1.83823 D17 -0.48021 -0.00008 0.00000 -0.01946 -0.01917 -0.49938 D18 2.82282 -0.00020 0.00000 -0.02381 -0.02363 2.79919 D19 -0.93960 -0.00194 0.00000 0.02567 0.02601 -0.91359 D20 -3.07418 -0.00135 0.00000 0.02457 0.02457 -3.04960 D21 1.17170 -0.00268 0.00000 0.01544 0.01509 1.18679 D22 0.37434 0.00055 0.00000 0.09785 0.09765 0.47199 D23 -2.80693 0.00084 0.00000 0.13401 0.13387 -2.67306 D24 -3.02035 0.00015 0.00000 0.08310 0.08303 -2.93732 D25 0.08156 0.00045 0.00000 0.11927 0.11926 0.20081 D26 -1.32037 -0.00124 0.00000 0.07332 0.07332 -1.24704 D27 1.78155 -0.00094 0.00000 0.10948 0.10955 1.89109 D28 1.96840 -0.00453 0.00000 -0.10430 -0.10430 1.86410 D29 0.14141 -0.00117 0.00000 -0.13108 -0.13114 0.01027 D30 -2.97516 -0.00064 0.00000 -0.13822 -0.13824 -3.11340 D31 -2.95902 -0.00151 0.00000 -0.16864 -0.16872 -3.12775 D32 0.20759 -0.00098 0.00000 -0.17578 -0.17582 0.03177 D33 -3.12501 -0.00020 0.00000 -0.02894 -0.02892 3.12926 D34 0.01982 -0.00020 0.00000 -0.02943 -0.02941 -0.00959 D35 -0.02667 0.00011 0.00000 0.01059 0.01057 -0.01610 D36 3.11815 0.00011 0.00000 0.01010 0.01009 3.12823 D37 0.01589 0.00027 0.00000 -0.01055 -0.01050 0.00539 D38 -3.11158 0.00032 0.00000 -0.01139 -0.01134 -3.12292 D39 3.13091 -0.00028 0.00000 -0.00288 -0.00292 3.12798 D40 0.00343 -0.00023 0.00000 -0.00371 -0.00376 -0.00033 Item Value Threshold Converged? Maximum Force 0.004525 0.000450 NO RMS Force 0.001000 0.000300 NO Maximum Displacement 0.328632 0.001800 NO RMS Displacement 0.099441 0.001200 NO Predicted change in Energy=-7.985292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561228 -0.416388 1.726490 2 6 0 0.222736 0.794375 1.136451 3 6 0 -0.715072 -1.552065 0.037292 4 6 0 0.077533 -1.622462 1.175623 5 1 0 1.296631 -0.452328 2.532747 6 1 0 0.439693 -2.575650 1.548083 7 1 0 -0.943897 -2.447160 -0.544308 8 1 0 0.661924 1.723008 1.506102 9 8 0 0.645535 -0.863782 -1.170453 10 8 0 2.762647 0.433259 -0.349922 11 16 0 1.403239 0.337968 -0.783468 12 6 0 -1.550646 -0.346596 -0.216232 13 6 0 -1.044655 0.916995 0.385172 14 6 0 -1.686371 2.090259 0.284016 15 1 0 -1.326362 3.004784 0.730158 16 1 0 -2.620993 2.217962 -0.240485 17 6 0 -2.672473 -0.432033 -0.944190 18 1 0 -3.318355 0.410876 -1.146990 19 1 0 -3.026019 -1.352365 -1.387253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388765 0.000000 3 C 2.402518 2.755615 0.000000 4 C 1.411393 2.421512 1.388876 0.000000 5 H 1.091860 2.158046 3.388755 2.167302 0.000000 6 H 2.170026 3.401996 2.159559 1.085566 2.492469 7 H 3.397935 3.833215 1.091703 2.163703 4.297393 8 H 2.153074 1.091736 3.844427 3.412170 2.487758 9 O 2.932499 2.872290 1.945156 2.530275 3.782447 10 O 3.143188 2.964938 4.023180 3.709867 3.353095 11 S 2.752803 2.299562 2.955184 3.072267 3.410750 12 C 2.870375 2.505284 1.488494 2.493203 3.959173 13 C 2.481109 1.478423 2.515134 2.886687 3.459587 14 C 3.662747 2.459807 3.777674 4.206022 4.518832 15 H 4.032380 2.729595 4.649582 4.856003 4.699047 16 H 4.575513 3.465450 4.233532 4.902679 5.492635 17 C 4.193996 3.770329 2.459512 3.670595 5.276674 18 H 4.898206 4.230898 3.468825 4.589232 5.965206 19 H 4.841466 4.640257 2.722073 4.034020 5.904385 6 7 8 9 10 6 H 0.000000 7 H 2.511758 0.000000 8 H 4.304604 4.916619 0.000000 9 O 3.219207 2.329257 3.722324 0.000000 10 O 4.248773 4.698199 3.085662 2.614909 0.000000 11 S 3.854052 3.650094 2.776691 1.472440 1.430046 12 C 3.470294 2.210916 3.484991 2.449741 4.385264 13 C 3.969158 3.491651 2.195120 2.906523 3.907673 14 C 5.280978 4.671784 2.672612 4.034802 4.789707 15 H 5.910093 5.611973 2.489642 4.739884 4.949677 16 H 5.962003 4.966721 3.751411 4.586086 5.672805 17 C 4.526820 2.684887 4.665441 3.353621 5.535559 18 H 5.505060 3.764259 4.960162 4.163859 6.133058 19 H 4.703592 2.498872 5.606277 3.710259 6.145987 11 12 13 14 15 11 S 0.000000 12 C 3.084773 0.000000 13 C 2.773658 1.488077 0.000000 14 C 3.708873 2.491372 1.341112 0.000000 15 H 4.105325 3.489657 2.134769 1.079354 0.000000 16 H 4.474779 2.779062 2.137476 1.079318 1.799252 17 C 4.150923 1.340044 2.497373 2.973693 4.053045 18 H 4.736129 2.136555 2.788080 2.744354 3.770952 19 H 4.779133 2.135319 3.495324 4.054560 5.133908 16 17 18 19 16 H 0.000000 17 C 2.742321 0.000000 18 H 2.138603 1.081105 0.000000 19 H 3.771784 1.080884 1.803388 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591205 -0.251001 1.747909 2 6 0 0.203742 0.897790 1.070545 3 6 0 -0.658927 -1.558270 0.166671 4 6 0 0.146264 -1.512388 1.297396 5 1 0 1.334898 -0.198494 2.545607 6 1 0 0.546054 -2.420533 1.737728 7 1 0 -0.860689 -2.503190 -0.341496 8 1 0 0.612537 1.867151 1.362287 9 8 0 0.664642 -0.917912 -1.106804 10 8 0 2.741090 0.512599 -0.414160 11 16 0 1.382033 0.336155 -0.822648 12 6 0 -1.539803 -0.406257 -0.168795 13 6 0 -1.074188 0.917134 0.327405 14 6 0 -1.758760 2.055686 0.143984 15 1 0 -1.427867 3.014114 0.514025 16 1 0 -2.702224 2.109377 -0.377475 17 6 0 -2.664541 -0.587277 -0.874426 18 1 0 -3.342294 0.214106 -1.133702 19 1 0 -2.988736 -1.551024 -1.241030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5450188 0.9422629 0.8663874 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 347.8129568396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3com\ME EXT\TSendoPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998614 -0.050174 -0.005102 0.015058 Ang= -6.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.653993253144E-02 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 1.0002 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 0.000079159 0.000324034 -0.000261539 2 6 -0.000411868 -0.000158440 -0.000044431 3 6 0.000108139 0.000192929 0.000139223 4 6 -0.000349450 -0.000209066 -0.000042023 5 1 0.000030466 0.000005384 0.000005280 6 1 0.000002756 -0.000028867 -0.000019375 7 1 0.000188643 0.000090696 -0.000207017 8 1 0.000021063 -0.000047969 0.000006306 9 8 0.000216779 0.000270019 -0.000003011 10 8 0.000233568 -0.000025548 -0.000203056 11 16 -0.000255934 -0.000275721 0.000451470 12 6 0.000289789 0.000044344 -0.000023102 13 6 0.000063420 -0.000227075 0.000139474 14 6 0.000174180 0.000220266 -0.000244372 15 1 -0.000008501 -0.000000944 0.000008496 16 1 -0.000004744 0.000030684 -0.000017333 17 6 -0.000338577 -0.000216408 0.000329126 18 1 -0.000033316 0.000003074 -0.000002057 19 1 -0.000005574 0.000008609 -0.000012060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451470 RMS 0.000179585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545569 RMS 0.000159352 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04577 0.00151 0.00883 0.01063 0.01333 Eigenvalues --- 0.01696 0.01812 0.01932 0.01986 0.02124 Eigenvalues --- 0.02538 0.02879 0.03944 0.04417 0.04528 Eigenvalues --- 0.05208 0.06810 0.07941 0.08528 0.08585 Eigenvalues --- 0.08873 0.10193 0.10490 0.10694 0.10806 Eigenvalues --- 0.10929 0.13791 0.14145 0.14865 0.15521 Eigenvalues --- 0.17940 0.19672 0.26000 0.26343 0.26852 Eigenvalues --- 0.26932 0.27260 0.27941 0.27952 0.28092 Eigenvalues --- 0.32448 0.36993 0.37898 0.39117 0.45917 Eigenvalues --- 0.49653 0.57254 0.60608 0.72593 0.75567 Eigenvalues --- 0.77073 Eigenvectors required to have negative eigenvalues: R8 D2 D9 D17 D22 1 0.77725 -0.20175 0.20029 0.18959 -0.17557 D10 R11 D4 D18 D23 1 0.16753 -0.16346 -0.16132 0.14410 -0.14368 RFO step: Lambda0=8.459251370D-08 Lambda=-2.79969609D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08388926 RMS(Int)= 0.00151560 Iteration 2 RMS(Cart)= 0.00265021 RMS(Int)= 0.00030497 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00030497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62439 -0.00016 0.00000 -0.00272 -0.00254 2.62184 R2 2.66715 0.00013 0.00000 0.00283 0.00312 2.67027 R3 2.06332 0.00002 0.00000 0.00030 0.00030 2.06362 R4 2.06308 -0.00003 0.00000 0.00016 0.00016 2.06325 R5 2.79382 -0.00034 0.00000 -0.00187 -0.00195 2.79187 R6 2.62459 -0.00033 0.00000 -0.00222 -0.00212 2.62248 R7 2.06302 0.00000 0.00000 -0.00029 -0.00029 2.06273 R8 3.67581 -0.00003 0.00000 0.00695 0.00695 3.68276 R9 2.81285 -0.00008 0.00000 -0.00051 -0.00068 2.81217 R10 2.05142 0.00002 0.00000 -0.00030 -0.00030 2.05112 R11 2.78251 -0.00019 0.00000 -0.00416 -0.00416 2.77835 R12 2.70240 0.00016 0.00000 -0.00070 -0.00070 2.70170 R13 2.81206 -0.00018 0.00000 -0.00080 -0.00109 2.81097 R14 2.53232 0.00016 0.00000 -0.00001 -0.00001 2.53230 R15 2.53434 0.00016 0.00000 0.00095 0.00095 2.53529 R16 2.03968 0.00000 0.00000 -0.00014 -0.00014 2.03954 R17 2.03961 0.00002 0.00000 0.00002 0.00002 2.03964 R18 2.04299 0.00002 0.00000 0.00025 0.00025 2.04324 R19 2.04257 0.00000 0.00000 -0.00015 -0.00015 2.04242 A1 2.08937 0.00005 0.00000 0.00195 0.00170 2.09108 A2 2.10203 -0.00002 0.00000 -0.00047 -0.00036 2.10167 A3 2.08392 -0.00002 0.00000 -0.00172 -0.00157 2.08235 A4 2.09402 -0.00009 0.00000 -0.00218 -0.00196 2.09205 A5 2.09111 0.00016 0.00000 0.01030 0.00954 2.10065 A6 2.03350 -0.00005 0.00000 -0.00052 -0.00022 2.03328 A7 2.11145 0.00010 0.00000 0.00648 0.00675 2.11820 A8 1.69879 -0.00031 0.00000 -0.00112 -0.00098 1.69781 A9 2.09555 0.00010 0.00000 -0.00936 -0.01003 2.08552 A10 1.67695 0.00004 0.00000 -0.01756 -0.01760 1.65935 A11 2.04385 -0.00020 0.00000 0.00134 0.00174 2.04560 A12 1.57114 0.00026 0.00000 0.02446 0.02446 1.59560 A13 2.06253 -0.00026 0.00000 -0.00378 -0.00409 2.05844 A14 2.09680 0.00015 0.00000 0.00095 0.00112 2.09792 A15 2.11309 0.00009 0.00000 0.00236 0.00251 2.11560 A16 2.07780 -0.00011 0.00000 0.00090 0.00090 2.07870 A17 2.24367 -0.00018 0.00000 0.00098 0.00098 2.24465 A18 2.01304 0.00009 0.00000 0.00054 -0.00101 2.01204 A19 2.10695 -0.00018 0.00000 -0.00307 -0.00248 2.10447 A20 2.16319 0.00009 0.00000 0.00262 0.00321 2.16640 A21 2.01135 -0.00018 0.00000 -0.00088 -0.00225 2.00910 A22 2.11892 -0.00004 0.00000 0.00017 0.00079 2.11970 A23 2.15278 0.00023 0.00000 0.00098 0.00160 2.15438 A24 2.15372 -0.00001 0.00000 0.00015 0.00015 2.15388 A25 2.15857 0.00003 0.00000 0.00022 0.00022 2.15879 A26 1.97082 -0.00002 0.00000 -0.00038 -0.00038 1.97045 A27 2.15596 0.00002 0.00000 -0.00008 -0.00008 2.15588 A28 2.15410 0.00000 0.00000 0.00068 0.00068 2.15478 A29 1.97312 -0.00002 0.00000 -0.00060 -0.00060 1.97252 D1 -3.05065 0.00007 0.00000 0.00740 0.00719 -3.04346 D2 0.48219 0.00001 0.00000 -0.01455 -0.01483 0.46736 D3 -0.04429 0.00006 0.00000 0.00521 0.00516 -0.03913 D4 -2.79463 0.00000 0.00000 -0.01674 -0.01687 -2.81150 D5 0.01522 0.00008 0.00000 -0.01313 -0.01313 0.00209 D6 3.00136 0.00000 0.00000 -0.01630 -0.01616 2.98520 D7 -2.99256 0.00008 0.00000 -0.01106 -0.01121 -3.00376 D8 -0.00642 0.00001 0.00000 -0.01423 -0.01424 -0.02066 D9 -0.47557 0.00004 0.00000 0.07811 0.07810 -0.39747 D10 2.64848 0.00015 0.00000 0.09484 0.09487 2.74335 D11 3.04411 -0.00001 0.00000 0.05737 0.05726 3.10138 D12 -0.11502 0.00010 0.00000 0.07411 0.07404 -0.04098 D13 2.92044 -0.00009 0.00000 -0.01328 -0.01311 2.90734 D14 -0.06418 -0.00002 0.00000 -0.00994 -0.00991 -0.07409 D15 1.14639 0.00004 0.00000 0.00675 0.00687 1.15326 D16 -1.83823 0.00011 0.00000 0.01008 0.01007 -1.82816 D17 -0.49938 -0.00010 0.00000 -0.01955 -0.01928 -0.51866 D18 2.79919 -0.00003 0.00000 -0.01621 -0.01608 2.78311 D19 -0.91359 0.00030 0.00000 0.01528 0.01559 -0.89800 D20 -3.04960 0.00025 0.00000 0.01270 0.01262 -3.03698 D21 1.18679 0.00042 0.00000 0.00938 0.00915 1.19594 D22 0.47199 0.00018 0.00000 0.08325 0.08322 0.55520 D23 -2.67306 0.00019 0.00000 0.11113 0.11106 -2.56201 D24 -2.93732 0.00022 0.00000 0.07811 0.07818 -2.85914 D25 0.20081 0.00022 0.00000 0.10599 0.10602 0.30684 D26 -1.24704 0.00038 0.00000 0.07104 0.07116 -1.17588 D27 1.89109 0.00039 0.00000 0.09893 0.09900 1.99009 D28 1.86410 0.00055 0.00000 0.01680 0.01680 1.88090 D29 0.01027 -0.00008 0.00000 -0.10666 -0.10656 -0.09629 D30 -3.11340 -0.00019 0.00000 -0.12374 -0.12370 3.04609 D31 -3.12775 -0.00009 0.00000 -0.13554 -0.13550 3.01994 D32 0.03177 -0.00019 0.00000 -0.15263 -0.15264 -0.12086 D33 3.12926 -0.00001 0.00000 -0.02385 -0.02387 3.10539 D34 -0.00959 -0.00001 0.00000 -0.02310 -0.02311 -0.03270 D35 -0.01610 -0.00001 0.00000 0.00652 0.00653 -0.00957 D36 3.12823 -0.00001 0.00000 0.00728 0.00729 3.13552 D37 0.00539 -0.00006 0.00000 -0.01682 -0.01685 -0.01146 D38 -3.12292 -0.00007 0.00000 -0.01687 -0.01690 -3.13982 D39 3.12798 0.00005 0.00000 0.00128 0.00131 3.12930 D40 -0.00033 0.00004 0.00000 0.00123 0.00126 0.00094 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.287379 0.001800 NO RMS Displacement 0.083812 0.001200 NO Predicted change in Energy=-1.610980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.532251 -0.441194 1.733444 2 6 0 0.193179 0.780176 1.169333 3 6 0 -0.693294 -1.543798 -0.010820 4 6 0 0.081442 -1.640006 1.136520 5 1 0 1.247443 -0.490212 2.557219 6 1 0 0.458321 -2.597411 1.482136 7 1 0 -0.890481 -2.415211 -0.637908 8 1 0 0.615336 1.702042 1.574332 9 8 0 0.681431 -0.800931 -1.175392 10 8 0 2.790868 0.467275 -0.297448 11 16 0 1.431255 0.383254 -0.731458 12 6 0 -1.560198 -0.351013 -0.211536 13 6 0 -1.041614 0.916241 0.369669 14 6 0 -1.634841 2.106835 0.195025 15 1 0 -1.264288 3.024317 0.626021 16 1 0 -2.537422 2.247424 -0.379899 17 6 0 -2.732626 -0.460289 -0.851198 18 1 0 -3.413820 0.366993 -0.994916 19 1 0 -3.096621 -1.385837 -1.274290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387420 0.000000 3 C 2.400032 2.753080 0.000000 4 C 1.413046 2.422982 1.387754 0.000000 5 H 1.092020 2.156753 3.386935 2.167942 0.000000 6 H 2.172072 3.402387 2.159915 1.085408 2.493754 7 H 3.397679 3.827655 1.091551 2.166604 4.299440 8 H 2.150739 1.091823 3.841965 3.412625 2.484271 9 O 2.934790 2.869847 1.948832 2.531595 3.788047 10 O 3.170361 2.999557 4.033107 3.719931 3.383498 11 S 2.750211 2.302908 2.957458 3.066744 3.407657 12 C 2.858220 2.502143 1.488135 2.484701 3.945659 13 C 2.485872 1.477393 2.513542 2.895464 3.464572 14 C 3.681775 2.459870 3.775713 4.227394 4.542265 15 H 4.057549 2.730489 4.647503 4.881343 4.731832 16 H 4.595408 3.465417 4.232067 4.926468 5.517835 17 C 4.164152 3.765851 2.457459 3.641667 5.240148 18 H 4.865038 4.226717 3.467107 4.559377 5.922823 19 H 4.807029 4.635266 2.719796 3.997086 5.861186 6 7 8 9 10 6 H 0.000000 7 H 2.519335 0.000000 8 H 4.303307 4.910526 0.000000 9 O 3.215521 2.316397 3.718901 0.000000 10 O 4.242640 4.687960 3.124284 2.613208 0.000000 11 S 3.838094 3.637392 2.778775 1.470241 1.429676 12 C 3.462549 2.211612 3.483863 2.481198 4.428177 13 C 3.979087 3.483766 2.194123 2.881801 3.915933 14 C 5.307345 4.657977 2.670139 3.962103 4.745270 15 H 5.941729 5.596939 2.486100 4.654400 4.882167 16 H 5.992835 4.951681 3.749179 4.504030 5.618399 17 C 4.493760 2.694571 4.665589 3.446291 5.628144 18 H 5.469639 3.772977 4.961602 4.262358 6.244572 19 H 4.658692 2.516277 5.606092 3.824340 6.249062 11 12 13 14 15 11 S 0.000000 12 C 3.123820 0.000000 13 C 2.758919 1.487502 0.000000 14 C 3.637313 2.492364 1.341616 0.000000 15 H 4.010475 3.490261 2.135249 1.079278 0.000000 16 H 4.398763 2.781220 2.138069 1.079330 1.798974 17 C 4.250153 1.340036 2.498975 2.981583 4.059640 18 H 4.852260 2.136617 2.791260 2.758220 3.782764 19 H 4.891422 2.135628 3.496459 4.061335 5.139853 16 17 18 19 16 H 0.000000 17 C 2.755346 0.000000 18 H 2.163872 1.081237 0.000000 19 H 3.783282 1.080805 1.803074 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.555396 -0.410007 1.724496 2 6 0 0.199491 0.799545 1.145488 3 6 0 -0.691208 -1.549437 0.019260 4 6 0 0.102597 -1.621479 1.155281 5 1 0 1.284129 -0.440712 2.537216 6 1 0 0.491090 -2.570583 1.510790 7 1 0 -0.892989 -2.432534 -0.589761 8 1 0 0.622291 1.730689 1.527965 9 8 0 0.659739 -0.818082 -1.179911 10 8 0 2.775024 0.477606 -0.357950 11 16 0 1.409122 0.377988 -0.768269 12 6 0 -1.568800 -0.365510 -0.187370 13 6 0 -1.048926 0.914538 0.363874 14 6 0 -1.652447 2.098377 0.178886 15 1 0 -1.280793 3.025266 0.588267 16 1 0 -2.565092 2.223719 -0.383540 17 6 0 -2.750715 -0.492728 -0.805909 18 1 0 -3.439383 0.327848 -0.952425 19 1 0 -3.115632 -1.427507 -1.207359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5645126 0.9396766 0.8540266 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 347.6100850585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3com\ME EXT\TSendoPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999341 -0.034075 0.001466 0.012433 Ang= -4.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.648185641086E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 1.0002 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 0.000007599 -0.000449195 0.000252256 2 6 0.000618995 0.000292014 0.000780627 3 6 -0.000260482 -0.000642865 -0.000014057 4 6 0.000252991 0.000271331 0.000007845 5 1 -0.000059811 -0.000028645 -0.000017410 6 1 0.000035438 0.000068261 0.000011133 7 1 -0.000113352 -0.000102171 0.000217147 8 1 -0.000130614 0.000092872 0.000127496 9 8 -0.000397238 0.000007318 0.000097570 10 8 -0.000622640 0.000017654 0.000584949 11 16 0.000727663 0.000279617 -0.001389306 12 6 -0.000282725 -0.000044032 -0.000418344 13 6 -0.000067464 0.000386313 -0.000334982 14 6 -0.000071652 -0.000349634 0.000027102 15 1 0.000010344 -0.000000477 -0.000004096 16 1 0.000012488 -0.000064918 0.000024949 17 6 0.000252400 0.000291207 0.000019307 18 1 0.000058247 -0.000013453 0.000029903 19 1 0.000029813 -0.000011196 -0.000002090 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389306 RMS 0.000333279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001538275 RMS 0.000347505 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05390 0.00206 0.00955 0.01064 0.01342 Eigenvalues --- 0.01702 0.01824 0.01935 0.01986 0.02129 Eigenvalues --- 0.02538 0.02876 0.03966 0.04419 0.04536 Eigenvalues --- 0.05363 0.06813 0.07948 0.08528 0.08588 Eigenvalues --- 0.08953 0.10202 0.10499 0.10695 0.10807 Eigenvalues --- 0.10942 0.13783 0.14235 0.14872 0.15547 Eigenvalues --- 0.17972 0.19946 0.26002 0.26346 0.26852 Eigenvalues --- 0.26932 0.27263 0.27942 0.27956 0.28093 Eigenvalues --- 0.32682 0.37001 0.37959 0.39123 0.45929 Eigenvalues --- 0.49665 0.57262 0.60639 0.72588 0.75568 Eigenvalues --- 0.77074 Eigenvectors required to have negative eigenvalues: R8 D9 D2 D17 D10 1 0.77406 0.20399 -0.20184 0.19055 0.17605 D22 R11 D4 D18 D23 1 -0.17217 -0.16596 -0.16130 0.14324 -0.14007 RFO step: Lambda0=6.213815671D-06 Lambda=-9.09977663D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01816414 RMS(Int)= 0.00008362 Iteration 2 RMS(Cart)= 0.00013734 RMS(Int)= 0.00001307 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62184 0.00013 0.00000 0.00114 0.00115 2.62300 R2 2.67027 -0.00007 0.00000 -0.00190 -0.00189 2.66838 R3 2.06362 -0.00005 0.00000 -0.00009 -0.00009 2.06353 R4 2.06325 0.00008 0.00000 -0.00020 -0.00020 2.06305 R5 2.79187 0.00074 0.00000 0.00093 0.00093 2.79280 R6 2.62248 0.00047 0.00000 0.00149 0.00149 2.62397 R7 2.06273 -0.00002 0.00000 -0.00005 -0.00005 2.06268 R8 3.68276 0.00033 0.00000 -0.01163 -0.01163 3.67112 R9 2.81217 0.00009 0.00000 0.00079 0.00078 2.81295 R10 2.05112 -0.00004 0.00000 0.00005 0.00005 2.05117 R11 2.77835 0.00005 0.00000 0.00227 0.00227 2.78062 R12 2.70170 -0.00041 0.00000 -0.00002 -0.00002 2.70167 R13 2.81097 0.00042 0.00000 0.00097 0.00096 2.81193 R14 2.53230 -0.00034 0.00000 -0.00035 -0.00035 2.53196 R15 2.53529 -0.00035 0.00000 -0.00044 -0.00044 2.53485 R16 2.03954 0.00000 0.00000 0.00001 0.00001 2.03955 R17 2.03964 -0.00003 0.00000 -0.00005 -0.00005 2.03959 R18 2.04324 -0.00005 0.00000 -0.00012 -0.00012 2.04312 R19 2.04242 0.00000 0.00000 0.00004 0.00004 2.04247 A1 2.09108 -0.00009 0.00000 -0.00001 -0.00002 2.09106 A2 2.10167 0.00006 0.00000 -0.00031 -0.00030 2.10137 A3 2.08235 0.00003 0.00000 0.00045 0.00045 2.08280 A4 2.09205 0.00023 0.00000 0.00063 0.00063 2.09269 A5 2.10065 -0.00035 0.00000 -0.00232 -0.00235 2.09830 A6 2.03328 0.00012 0.00000 -0.00024 -0.00023 2.03305 A7 2.11820 -0.00019 0.00000 -0.00252 -0.00252 2.11568 A8 1.69781 0.00085 0.00000 0.00355 0.00356 1.70137 A9 2.08552 -0.00031 0.00000 0.00171 0.00168 2.08720 A10 1.65935 -0.00026 0.00000 0.00685 0.00685 1.66620 A11 2.04560 0.00048 0.00000 0.00040 0.00043 2.04603 A12 1.59560 -0.00056 0.00000 -0.00916 -0.00916 1.58644 A13 2.05844 0.00061 0.00000 0.00208 0.00207 2.06051 A14 2.09792 -0.00036 0.00000 -0.00068 -0.00067 2.09725 A15 2.11560 -0.00022 0.00000 -0.00113 -0.00112 2.11448 A16 2.07870 0.00074 0.00000 0.00294 0.00294 2.08164 A17 2.24465 0.00045 0.00000 0.00028 0.00028 2.24493 A18 2.01204 -0.00013 0.00000 0.00033 0.00027 2.01230 A19 2.10447 0.00036 0.00000 0.00128 0.00130 2.10578 A20 2.16640 -0.00023 0.00000 -0.00147 -0.00145 2.16495 A21 2.00910 0.00038 0.00000 0.00163 0.00158 2.01068 A22 2.11970 0.00010 0.00000 0.00023 0.00025 2.11996 A23 2.15438 -0.00048 0.00000 -0.00186 -0.00184 2.15254 A24 2.15388 0.00003 0.00000 0.00004 0.00004 2.15392 A25 2.15879 -0.00008 0.00000 -0.00028 -0.00028 2.15852 A26 1.97045 0.00004 0.00000 0.00023 0.00023 1.97068 A27 2.15588 -0.00004 0.00000 -0.00011 -0.00011 2.15577 A28 2.15478 -0.00001 0.00000 -0.00024 -0.00024 2.15454 A29 1.97252 0.00005 0.00000 0.00035 0.00035 1.97287 D1 -3.04346 -0.00012 0.00000 -0.00406 -0.00407 -3.04754 D2 0.46736 -0.00013 0.00000 0.00199 0.00197 0.46933 D3 -0.03913 -0.00010 0.00000 -0.00290 -0.00290 -0.04203 D4 -2.81150 -0.00011 0.00000 0.00315 0.00315 -2.80835 D5 0.00209 -0.00020 0.00000 0.00192 0.00191 0.00400 D6 2.98520 -0.00003 0.00000 0.00373 0.00374 2.98894 D7 -3.00376 -0.00022 0.00000 0.00082 0.00081 -3.00295 D8 -0.02066 -0.00005 0.00000 0.00264 0.00264 -0.01802 D9 -0.39747 0.00024 0.00000 -0.01421 -0.01421 -0.41168 D10 2.74335 0.00001 0.00000 -0.01825 -0.01825 2.72510 D11 3.10138 0.00020 0.00000 -0.00855 -0.00856 3.09282 D12 -0.04098 -0.00004 0.00000 -0.01260 -0.01261 -0.05359 D13 2.90734 0.00020 0.00000 0.00726 0.00727 2.91460 D14 -0.07409 0.00004 0.00000 0.00538 0.00538 -0.06871 D15 1.15326 0.00000 0.00000 -0.00261 -0.00260 1.15066 D16 -1.82816 -0.00016 0.00000 -0.00449 -0.00449 -1.83265 D17 -0.51866 0.00021 0.00000 0.00567 0.00569 -0.51297 D18 2.78311 0.00005 0.00000 0.00379 0.00380 2.78691 D19 -0.89800 -0.00055 0.00000 0.00247 0.00249 -0.89551 D20 -3.03698 -0.00047 0.00000 0.00296 0.00294 -3.03405 D21 1.19594 -0.00087 0.00000 0.00308 0.00307 1.19901 D22 0.55520 -0.00020 0.00000 -0.01833 -0.01833 0.53688 D23 -2.56201 -0.00007 0.00000 -0.02443 -0.02443 -2.58644 D24 -2.85914 -0.00029 0.00000 -0.02034 -0.02033 -2.87947 D25 0.30684 -0.00016 0.00000 -0.02644 -0.02643 0.28040 D26 -1.17588 -0.00083 0.00000 -0.01735 -0.01734 -1.19322 D27 1.99009 -0.00070 0.00000 -0.02344 -0.02344 1.96665 D28 1.88090 -0.00154 0.00000 -0.03007 -0.03007 1.85082 D29 -0.09629 -0.00019 0.00000 0.02110 0.02111 -0.07518 D30 3.04609 0.00006 0.00000 0.02523 0.02524 3.07132 D31 3.01994 -0.00031 0.00000 0.02748 0.02749 3.04743 D32 -0.12086 -0.00007 0.00000 0.03162 0.03162 -0.08925 D33 3.10539 -0.00007 0.00000 0.00530 0.00530 3.11069 D34 -0.03270 -0.00008 0.00000 0.00485 0.00485 -0.02785 D35 -0.00957 0.00007 0.00000 -0.00139 -0.00139 -0.01096 D36 3.13552 0.00006 0.00000 -0.00184 -0.00184 3.13368 D37 -0.01146 0.00014 0.00000 0.00384 0.00384 -0.00762 D38 -3.13982 0.00015 0.00000 0.00391 0.00390 -3.13592 D39 3.12930 -0.00012 0.00000 -0.00055 -0.00054 3.12875 D40 0.00094 -0.00011 0.00000 -0.00048 -0.00048 0.00046 Item Value Threshold Converged? Maximum Force 0.001538 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.059800 0.001800 NO RMS Displacement 0.018166 0.001200 NO Predicted change in Energy=-4.275622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540731 -0.436011 1.731982 2 6 0 0.201133 0.783942 1.163638 3 6 0 -0.695840 -1.546168 -0.001473 4 6 0 0.083978 -1.635771 1.143914 5 1 0 1.259725 -0.482286 2.552535 6 1 0 0.458411 -2.592229 1.494850 7 1 0 -0.901461 -2.424478 -0.616057 8 1 0 0.624426 1.707346 1.563631 9 8 0 0.665194 -0.812028 -1.177319 10 8 0 2.776143 0.454803 -0.297298 11 16 0 1.422010 0.374886 -0.748826 12 6 0 -1.556700 -0.350332 -0.212832 13 6 0 -1.040329 0.916369 0.372827 14 6 0 -1.644991 2.102925 0.212276 15 1 0 -1.277887 3.020520 0.645986 16 1 0 -2.554314 2.239598 -0.352831 17 6 0 -2.719270 -0.453260 -0.870892 18 1 0 -3.392790 0.378046 -1.026561 19 1 0 -3.081844 -1.377216 -1.298715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388030 0.000000 3 C 2.401338 2.755260 0.000000 4 C 1.412046 2.422628 1.388545 0.000000 5 H 1.091971 2.157078 3.388073 2.167285 0.000000 6 H 2.170780 3.402121 2.159982 1.085434 2.492522 7 H 3.398119 3.831056 1.091523 2.165790 4.299164 8 H 2.151587 1.091718 3.844218 3.412431 2.485161 9 O 2.936139 2.870984 1.942675 2.530709 3.791306 10 O 3.147792 2.978816 4.018217 3.700723 3.361429 11 S 2.754744 2.305512 2.955381 3.068475 3.414684 12 C 2.861618 2.504241 1.488548 2.486953 3.949293 13 C 2.485153 1.477886 2.514530 2.893451 3.463756 14 C 3.678734 2.460280 3.776566 4.223166 4.538447 15 H 4.053932 2.730887 4.648938 4.876849 4.726949 16 H 4.591801 3.465703 4.231950 4.921313 5.513320 17 C 4.171673 3.768121 2.458577 3.649106 5.249104 18 H 4.872867 4.228239 3.467988 4.566655 5.932621 19 H 4.816019 4.638073 2.721101 4.006958 5.872158 6 7 8 9 10 6 H 0.000000 7 H 2.516609 0.000000 8 H 4.303329 4.914402 0.000000 9 O 3.217508 2.317201 3.723132 0.000000 10 O 4.227066 4.681521 3.108345 2.614460 0.000000 11 S 3.842705 3.640411 2.785507 1.471442 1.429664 12 C 3.464527 2.212241 3.485279 2.465808 4.407823 13 C 3.976860 3.486895 2.194327 2.880819 3.902252 14 C 5.302241 4.662226 2.670748 3.970501 4.745776 15 H 5.936182 5.602005 2.487025 4.667808 4.889565 16 H 5.986400 4.955282 3.749735 4.511921 5.621597 17 C 4.502175 2.693524 4.666415 3.417193 5.599389 18 H 5.478302 3.772185 4.961266 4.231577 6.212363 19 H 4.670510 2.513334 5.607494 3.791367 6.218934 11 12 13 14 15 11 S 0.000000 12 C 3.112225 0.000000 13 C 2.759425 1.488008 0.000000 14 C 3.649155 2.491381 1.341382 0.000000 15 H 4.029184 3.489692 2.135065 1.079283 0.000000 16 H 4.409662 2.778952 2.137678 1.079303 1.799095 17 C 4.225036 1.339853 2.498312 2.976812 4.055325 18 H 4.822805 2.136333 2.789650 2.750404 3.775301 19 H 4.863840 2.135344 3.496050 4.056971 5.135777 16 17 18 19 16 H 0.000000 17 C 2.747196 0.000000 18 H 2.149960 1.081172 0.000000 19 H 3.775490 1.080827 1.803248 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571852 -0.377205 1.729206 2 6 0 0.205462 0.821030 1.132031 3 6 0 -0.679153 -1.553813 0.050812 4 6 0 0.121667 -1.599585 1.184236 5 1 0 1.305602 -0.389939 2.537815 6 1 0 0.515430 -2.540321 1.555902 7 1 0 -0.883203 -2.452313 -0.534409 8 1 0 0.622766 1.761275 1.497606 9 8 0 0.650847 -0.836020 -1.169787 10 8 0 2.758968 0.484069 -0.364433 11 16 0 1.398420 0.372900 -0.789275 12 6 0 -1.560122 -0.376282 -0.179602 13 6 0 -1.051308 0.913734 0.359967 14 6 0 -1.675129 2.086902 0.176036 15 1 0 -1.313332 3.021569 0.576478 16 1 0 -2.595970 2.194870 -0.376492 17 6 0 -2.732432 -0.513893 -0.813604 18 1 0 -3.420065 0.303428 -0.981177 19 1 0 -3.089508 -1.454684 -1.208059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5594988 0.9423231 0.8590205 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 347.7806951041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3com\ME EXT\TSendoPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.006761 -0.001755 -0.003174 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644112242219E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0002 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 -0.000004670 -0.000073343 0.000002303 2 6 -0.000056035 0.000049052 -0.000084995 3 6 0.000014014 0.000069704 -0.000118037 4 6 0.000103394 0.000015270 0.000062160 5 1 0.000000608 -0.000001588 0.000001514 6 1 -0.000000643 -0.000001622 0.000002834 7 1 -0.000043749 -0.000012265 0.000016194 8 1 0.000010220 -0.000014312 -0.000022276 9 8 0.000001199 -0.000157373 -0.000049325 10 8 0.000062530 0.000005598 -0.000052406 11 16 -0.000048620 0.000105748 0.000199294 12 6 -0.000078347 0.000019832 0.000057920 13 6 0.000036924 -0.000016093 0.000011279 14 6 -0.000012137 0.000003580 -0.000001811 15 1 -0.000000487 -0.000001620 -0.000000266 16 1 0.000003470 0.000000571 -0.000000201 17 6 0.000011676 0.000008023 -0.000022149 18 1 0.000001198 0.000001190 -0.000002559 19 1 -0.000000547 -0.000000352 0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199294 RMS 0.000052108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218623 RMS 0.000044093 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05411 0.00205 0.01016 0.01077 0.01339 Eigenvalues --- 0.01701 0.01829 0.01935 0.01980 0.02128 Eigenvalues --- 0.02525 0.02873 0.03979 0.04419 0.04541 Eigenvalues --- 0.05511 0.06828 0.07958 0.08528 0.08589 Eigenvalues --- 0.09024 0.10203 0.10497 0.10696 0.10807 Eigenvalues --- 0.10939 0.13787 0.14344 0.14873 0.15547 Eigenvalues --- 0.17973 0.20241 0.26003 0.26348 0.26852 Eigenvalues --- 0.26932 0.27266 0.27942 0.27961 0.28094 Eigenvalues --- 0.32931 0.37024 0.37982 0.39142 0.45943 Eigenvalues --- 0.49671 0.57265 0.60656 0.72594 0.75568 Eigenvalues --- 0.77076 Eigenvectors required to have negative eigenvalues: R8 D9 D2 D17 D10 1 0.77298 0.20949 -0.20209 0.19052 0.18215 R11 D22 D4 D18 D23 1 -0.16707 -0.16702 -0.15891 0.13912 -0.13153 RFO step: Lambda0=2.883524101D-07 Lambda=-1.34880252D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00245260 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62300 0.00007 0.00000 -0.00004 -0.00004 2.62296 R2 2.66838 -0.00005 0.00000 0.00009 0.00009 2.66847 R3 2.06353 0.00000 0.00000 -0.00001 -0.00001 2.06352 R4 2.06305 -0.00002 0.00000 -0.00002 -0.00002 2.06303 R5 2.79280 -0.00005 0.00000 -0.00009 -0.00009 2.79270 R6 2.62397 0.00006 0.00000 -0.00007 -0.00007 2.62390 R7 2.06268 0.00001 0.00000 0.00003 0.00003 2.06271 R8 3.67112 -0.00007 0.00000 0.00198 0.00198 3.67310 R9 2.81295 0.00004 0.00000 -0.00002 -0.00002 2.81293 R10 2.05117 0.00000 0.00000 0.00001 0.00001 2.05118 R11 2.78062 0.00014 0.00000 0.00004 0.00004 2.78066 R12 2.70167 0.00004 0.00000 0.00004 0.00004 2.70171 R13 2.81193 -0.00004 0.00000 -0.00007 -0.00007 2.81185 R14 2.53196 0.00000 0.00000 0.00003 0.00003 2.53199 R15 2.53485 0.00001 0.00000 0.00001 0.00001 2.53486 R16 2.03955 0.00000 0.00000 0.00001 0.00001 2.03955 R17 2.03959 0.00000 0.00000 -0.00001 -0.00001 2.03958 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 A1 2.09106 0.00000 0.00000 -0.00006 -0.00006 2.09100 A2 2.10137 0.00000 0.00000 0.00007 0.00007 2.10144 A3 2.08280 0.00000 0.00000 -0.00001 -0.00001 2.08279 A4 2.09269 -0.00002 0.00000 0.00005 0.00005 2.09274 A5 2.09830 0.00003 0.00000 0.00000 0.00000 2.09830 A6 2.03305 -0.00001 0.00000 0.00005 0.00005 2.03310 A7 2.11568 0.00001 0.00000 -0.00010 -0.00010 2.11558 A8 1.70137 -0.00012 0.00000 -0.00111 -0.00111 1.70026 A9 2.08720 0.00004 0.00000 0.00052 0.00052 2.08772 A10 1.66620 0.00008 0.00000 0.00062 0.00062 1.66682 A11 2.04603 -0.00004 0.00000 -0.00035 -0.00035 2.04568 A12 1.58644 0.00003 0.00000 0.00025 0.00026 1.58669 A13 2.06051 -0.00005 0.00000 0.00001 0.00001 2.06052 A14 2.09725 0.00002 0.00000 -0.00001 -0.00001 2.09724 A15 2.11448 0.00003 0.00000 0.00000 0.00000 2.11448 A16 2.08164 -0.00022 0.00000 -0.00087 -0.00087 2.08077 A17 2.24493 -0.00002 0.00000 -0.00005 -0.00005 2.24489 A18 2.01230 -0.00001 0.00000 0.00007 0.00007 2.01237 A19 2.10578 0.00001 0.00000 0.00001 0.00001 2.10579 A20 2.16495 0.00000 0.00000 -0.00006 -0.00006 2.16489 A21 2.01068 -0.00001 0.00000 0.00005 0.00005 2.01073 A22 2.11996 0.00001 0.00000 -0.00004 -0.00004 2.11992 A23 2.15254 0.00000 0.00000 -0.00001 -0.00001 2.15253 A24 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A25 2.15852 0.00000 0.00000 0.00001 0.00001 2.15853 A26 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A27 2.15577 0.00000 0.00000 0.00001 0.00001 2.15578 A28 2.15454 0.00000 0.00000 -0.00001 -0.00001 2.15453 A29 1.97287 0.00000 0.00000 0.00000 0.00000 1.97288 D1 -3.04754 0.00002 0.00000 0.00041 0.00041 -3.04713 D2 0.46933 0.00001 0.00000 0.00008 0.00008 0.46942 D3 -0.04203 0.00001 0.00000 0.00036 0.00036 -0.04167 D4 -2.80835 0.00000 0.00000 0.00004 0.00004 -2.80831 D5 0.00400 0.00000 0.00000 0.00022 0.00022 0.00422 D6 2.98894 0.00000 0.00000 0.00026 0.00026 2.98920 D7 -3.00295 0.00001 0.00000 0.00026 0.00026 -3.00269 D8 -0.01802 0.00000 0.00000 0.00030 0.00030 -0.01772 D9 -0.41168 -0.00002 0.00000 -0.00167 -0.00167 -0.41335 D10 2.72510 0.00000 0.00000 -0.00206 -0.00206 2.72304 D11 3.09282 -0.00002 0.00000 -0.00198 -0.00198 3.09084 D12 -0.05359 0.00000 0.00000 -0.00237 -0.00237 -0.05596 D13 2.91460 0.00000 0.00000 0.00073 0.00073 2.91533 D14 -0.06871 0.00001 0.00000 0.00069 0.00069 -0.06802 D15 1.15066 -0.00002 0.00000 0.00073 0.00073 1.15139 D16 -1.83265 -0.00001 0.00000 0.00069 0.00069 -1.83196 D17 -0.51297 0.00000 0.00000 0.00098 0.00098 -0.51199 D18 2.78691 0.00001 0.00000 0.00094 0.00094 2.78784 D19 -0.89551 0.00001 0.00000 -0.00262 -0.00262 -0.89813 D20 -3.03405 0.00001 0.00000 -0.00243 -0.00243 -3.03648 D21 1.19901 0.00005 0.00000 -0.00215 -0.00215 1.19686 D22 0.53688 0.00000 0.00000 -0.00252 -0.00252 0.53436 D23 -2.58644 -0.00003 0.00000 -0.00372 -0.00372 -2.59016 D24 -2.87947 0.00001 0.00000 -0.00225 -0.00225 -2.88172 D25 0.28040 -0.00002 0.00000 -0.00345 -0.00345 0.27695 D26 -1.19322 0.00011 0.00000 -0.00144 -0.00144 -1.19466 D27 1.96665 0.00009 0.00000 -0.00265 -0.00265 1.96400 D28 1.85082 0.00015 0.00000 0.00524 0.00524 1.85606 D29 -0.07518 0.00002 0.00000 0.00274 0.00274 -0.07244 D30 3.07132 0.00000 0.00000 0.00314 0.00314 3.07447 D31 3.04743 0.00005 0.00000 0.00399 0.00399 3.05142 D32 -0.08925 0.00003 0.00000 0.00439 0.00439 -0.08485 D33 3.11069 0.00002 0.00000 0.00083 0.00083 3.11152 D34 -0.02785 0.00002 0.00000 0.00091 0.00091 -0.02694 D35 -0.01096 -0.00001 0.00000 -0.00048 -0.00048 -0.01144 D36 3.13368 -0.00001 0.00000 -0.00040 -0.00040 3.13328 D37 -0.00762 -0.00001 0.00000 0.00043 0.00043 -0.00720 D38 -3.13592 -0.00001 0.00000 0.00040 0.00040 -3.13552 D39 3.12875 0.00001 0.00000 0.00000 0.00000 3.12875 D40 0.00046 0.00001 0.00000 -0.00003 -0.00003 0.00043 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008595 0.001800 NO RMS Displacement 0.002453 0.001200 NO Predicted change in Energy=-5.302209D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541329 -0.435569 1.731965 2 6 0 0.201526 0.784060 1.163100 3 6 0 -0.696944 -1.546543 0.000227 4 6 0 0.083664 -1.635613 1.145071 5 1 0 1.261092 -0.481542 2.551853 6 1 0 0.457967 -2.591965 1.496448 7 1 0 -0.903853 -2.425422 -0.613140 8 1 0 0.625695 1.707621 1.561773 9 8 0 0.666031 -0.814703 -1.176534 10 8 0 2.776390 0.456204 -0.300963 11 16 0 1.421292 0.373635 -0.749170 12 6 0 -1.556796 -0.350264 -0.212634 13 6 0 -1.040647 0.916278 0.373465 14 6 0 -1.646365 2.102537 0.214643 15 1 0 -1.279394 3.020027 0.648696 16 1 0 -2.556449 2.239044 -0.349273 17 6 0 -2.717824 -0.452389 -0.873569 18 1 0 -3.390275 0.379433 -1.031109 19 1 0 -3.080118 -1.376171 -1.302016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388009 0.000000 3 C 2.401353 2.755219 0.000000 4 C 1.412093 2.422608 1.388506 0.000000 5 H 1.091965 2.157096 3.388056 2.167314 0.000000 6 H 2.170820 3.402121 2.159954 1.085439 2.492544 7 H 3.398173 3.831144 1.091539 2.165709 4.299167 8 H 2.151592 1.091708 3.844137 3.412426 2.485241 9 O 2.935755 2.871531 1.943723 2.530394 3.790245 10 O 3.150168 2.980083 4.020667 3.703713 3.363637 11 S 2.754120 2.305006 2.955606 3.068302 3.413757 12 C 2.861969 2.504202 1.488536 2.487286 3.949698 13 C 2.485088 1.477836 2.514544 2.893372 3.463708 14 C 3.678349 2.460214 3.776660 4.222849 4.537986 15 H 4.053350 2.730802 4.649013 4.876401 4.726209 16 H 4.591441 3.465642 4.232089 4.920998 5.512870 17 C 4.172669 3.768213 2.458587 3.650104 5.250346 18 H 4.874045 4.228393 3.468006 4.567759 5.934147 19 H 4.817120 4.638165 2.721099 4.008124 5.873565 6 7 8 9 10 6 H 0.000000 7 H 2.516476 0.000000 8 H 4.303353 4.914449 0.000000 9 O 3.216641 2.318699 3.723180 0.000000 10 O 4.230497 4.684593 3.108266 2.614468 0.000000 11 S 3.842600 3.641363 2.784412 1.471464 1.429685 12 C 3.464889 2.212017 3.485208 2.466936 4.408481 13 C 3.976771 3.486985 2.194309 2.882975 3.903370 14 C 5.301847 4.662505 2.670762 3.974020 4.747317 15 H 5.935618 5.602336 2.487062 4.671327 4.891260 16 H 5.985987 4.955597 3.749739 4.515984 5.623168 17 C 4.503378 2.692800 4.666438 3.416656 5.598197 18 H 5.479664 3.771499 4.961364 4.230925 6.210215 19 H 4.672002 2.512291 5.607505 3.790069 6.217588 11 12 13 14 15 11 S 0.000000 12 C 3.111417 0.000000 13 C 2.759695 1.487969 0.000000 14 C 3.650829 2.491349 1.341390 0.000000 15 H 4.031268 3.489656 2.135066 1.079286 0.000000 16 H 4.411586 2.778937 2.137689 1.079300 1.799096 17 C 4.222567 1.339869 2.498252 2.976554 4.055125 18 H 4.819824 2.136353 2.789585 2.749947 3.774957 19 H 4.861086 2.135356 3.495998 4.056761 5.135605 16 17 18 19 16 H 0.000000 17 C 2.746769 0.000000 18 H 2.149028 1.081173 0.000000 19 H 3.775146 1.080832 1.803256 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571843 -0.374491 1.729940 2 6 0 0.205030 0.822643 1.130868 3 6 0 -0.679516 -1.554111 0.053905 4 6 0 0.121548 -1.597872 1.187188 5 1 0 1.305961 -0.385806 2.538229 6 1 0 0.515402 -2.537947 1.560437 7 1 0 -0.884165 -2.453838 -0.529250 8 1 0 0.622613 1.763562 1.494352 9 8 0 0.652731 -0.839295 -1.167658 10 8 0 2.759184 0.486426 -0.367182 11 16 0 1.398017 0.371691 -0.789152 12 6 0 -1.559893 -0.376773 -0.179659 13 6 0 -1.052093 0.913854 0.359297 14 6 0 -1.677339 2.086313 0.175632 15 1 0 -1.316255 3.021440 0.575649 16 1 0 -2.598697 2.193194 -0.376242 17 6 0 -2.730356 -0.514780 -0.817012 18 1 0 -3.417221 0.302554 -0.987649 19 1 0 -3.086579 -1.455963 -1.211320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588101 0.9421654 0.8590050 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 347.7620791385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3com\ME EXT\TSendoPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000626 0.000128 -0.000205 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644062999731E-02 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0002 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 0.000006340 -0.000025463 0.000003792 2 6 -0.000001068 0.000016130 -0.000005383 3 6 -0.000020485 0.000002082 -0.000005349 4 6 0.000017108 0.000006582 0.000006142 5 1 -0.000002206 0.000000002 0.000002792 6 1 -0.000001322 -0.000000712 0.000002849 7 1 -0.000002849 -0.000001639 0.000002981 8 1 -0.000002566 0.000002715 0.000006888 9 8 -0.000006852 -0.000012366 -0.000006721 10 8 -0.000003916 0.000000246 0.000004519 11 16 0.000008617 0.000017546 -0.000006286 12 6 0.000014726 0.000000159 -0.000006423 13 6 -0.000006162 -0.000007611 0.000003511 14 6 0.000005977 0.000004687 -0.000003547 15 1 -0.000000063 0.000000444 -0.000000012 16 1 -0.000000553 0.000000961 -0.000000896 17 6 -0.000003615 -0.000004086 0.000001981 18 1 -0.000001033 0.000000145 -0.000000327 19 1 -0.000000078 0.000000177 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025463 RMS 0.000007375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016766 RMS 0.000005236 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05198 0.00221 0.01019 0.01135 0.01253 Eigenvalues --- 0.01703 0.01826 0.01932 0.01979 0.02114 Eigenvalues --- 0.02429 0.02869 0.03964 0.04419 0.04542 Eigenvalues --- 0.05585 0.06813 0.07980 0.08528 0.08588 Eigenvalues --- 0.08938 0.10204 0.10497 0.10694 0.10807 Eigenvalues --- 0.10939 0.13791 0.14416 0.14873 0.15556 Eigenvalues --- 0.17985 0.20718 0.26003 0.26357 0.26852 Eigenvalues --- 0.26932 0.27265 0.27943 0.27964 0.28095 Eigenvalues --- 0.33045 0.37034 0.38006 0.39150 0.45938 Eigenvalues --- 0.49678 0.57268 0.60685 0.72593 0.75569 Eigenvalues --- 0.77082 Eigenvectors required to have negative eigenvalues: R8 D2 D9 D17 D10 1 0.78033 -0.20143 0.20007 0.18010 0.17001 D22 R11 D4 R2 D18 1 -0.16541 -0.16513 -0.16080 0.12961 0.12917 RFO step: Lambda0=1.486883082D-10 Lambda=-2.40027031D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044078 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62296 0.00002 0.00000 0.00004 0.00004 2.62299 R2 2.66847 -0.00001 0.00000 -0.00004 -0.00004 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R5 2.79270 0.00001 0.00000 0.00000 0.00000 2.79271 R6 2.62390 0.00002 0.00000 0.00003 0.00003 2.62393 R7 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R8 3.67310 0.00001 0.00000 -0.00016 -0.00016 3.67295 R9 2.81293 -0.00001 0.00000 -0.00001 -0.00001 2.81291 R10 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R11 2.78066 0.00002 0.00000 0.00005 0.00005 2.78071 R12 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 R13 2.81185 0.00001 0.00000 0.00000 0.00000 2.81185 R14 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R15 2.53486 0.00000 0.00000 0.00001 0.00001 2.53487 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A2 2.10144 0.00000 0.00000 -0.00002 -0.00002 2.10142 A3 2.08279 0.00000 0.00000 0.00002 0.00002 2.08281 A4 2.09274 0.00000 0.00000 -0.00005 -0.00005 2.09270 A5 2.09830 0.00000 0.00000 0.00005 0.00005 2.09835 A6 2.03310 0.00000 0.00000 -0.00001 -0.00001 2.03309 A7 2.11558 0.00000 0.00000 -0.00003 -0.00003 2.11555 A8 1.70026 0.00001 0.00000 0.00005 0.00005 1.70032 A9 2.08772 0.00000 0.00000 -0.00003 -0.00003 2.08770 A10 1.66682 0.00000 0.00000 0.00011 0.00011 1.66693 A11 2.04568 0.00000 0.00000 0.00002 0.00002 2.04570 A12 1.58669 -0.00001 0.00000 -0.00003 -0.00003 1.58666 A13 2.06052 0.00001 0.00000 0.00001 0.00001 2.06052 A14 2.09724 0.00000 0.00000 0.00001 0.00001 2.09724 A15 2.11448 0.00000 0.00000 0.00000 0.00000 2.11448 A16 2.08077 0.00000 0.00000 0.00004 0.00004 2.08081 A17 2.24489 0.00000 0.00000 -0.00001 -0.00001 2.24487 A18 2.01237 0.00000 0.00000 -0.00001 -0.00001 2.01236 A19 2.10579 0.00000 0.00000 -0.00001 -0.00001 2.10577 A20 2.16489 0.00000 0.00000 0.00002 0.00002 2.16491 A21 2.01073 0.00000 0.00000 0.00000 0.00000 2.01073 A22 2.11992 -0.00001 0.00000 -0.00001 -0.00001 2.11990 A23 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A24 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97068 A27 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A28 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A29 1.97288 0.00000 0.00000 0.00000 0.00000 1.97287 D1 -3.04713 0.00000 0.00000 -0.00011 -0.00011 -3.04724 D2 0.46942 0.00000 0.00000 -0.00009 -0.00009 0.46933 D3 -0.04167 0.00000 0.00000 -0.00003 -0.00003 -0.04170 D4 -2.80831 0.00000 0.00000 -0.00001 -0.00001 -2.80832 D5 0.00422 0.00000 0.00000 -0.00015 -0.00015 0.00407 D6 2.98920 0.00000 0.00000 -0.00005 -0.00005 2.98915 D7 -3.00269 -0.00001 0.00000 -0.00023 -0.00023 -3.00292 D8 -0.01772 0.00000 0.00000 -0.00013 -0.00013 -0.01785 D9 -0.41335 0.00000 0.00000 0.00043 0.00043 -0.41291 D10 2.72304 0.00000 0.00000 0.00063 0.00063 2.72366 D11 3.09084 0.00000 0.00000 0.00047 0.00047 3.09130 D12 -0.05596 0.00000 0.00000 0.00066 0.00066 -0.05530 D13 2.91533 0.00000 0.00000 0.00020 0.00020 2.91553 D14 -0.06802 0.00000 0.00000 0.00009 0.00009 -0.06793 D15 1.15139 0.00000 0.00000 0.00004 0.00004 1.15143 D16 -1.83196 -0.00001 0.00000 -0.00006 -0.00006 -1.83203 D17 -0.51199 0.00000 0.00000 0.00005 0.00005 -0.51194 D18 2.78784 0.00000 0.00000 -0.00005 -0.00005 2.78779 D19 -0.89813 -0.00001 0.00000 0.00013 0.00013 -0.89800 D20 -3.03648 -0.00001 0.00000 0.00013 0.00013 -3.03635 D21 1.19686 -0.00001 0.00000 0.00010 0.00010 1.19696 D22 0.53436 0.00000 0.00000 0.00030 0.00030 0.53466 D23 -2.59016 0.00000 0.00000 0.00040 0.00040 -2.58976 D24 -2.88172 0.00000 0.00000 0.00015 0.00015 -2.88156 D25 0.27695 0.00000 0.00000 0.00025 0.00025 0.27720 D26 -1.19466 -0.00001 0.00000 0.00026 0.00026 -1.19440 D27 1.96400 -0.00001 0.00000 0.00036 0.00036 1.96436 D28 1.85606 -0.00001 0.00000 -0.00027 -0.00027 1.85579 D29 -0.07244 0.00000 0.00000 -0.00052 -0.00052 -0.07296 D30 3.07447 0.00000 0.00000 -0.00072 -0.00072 3.07375 D31 3.05142 -0.00001 0.00000 -0.00062 -0.00062 3.05081 D32 -0.08485 -0.00001 0.00000 -0.00081 -0.00081 -0.08567 D33 3.11152 0.00000 0.00000 -0.00010 -0.00010 3.11142 D34 -0.02694 0.00000 0.00000 -0.00010 -0.00010 -0.02704 D35 -0.01144 0.00000 0.00000 0.00001 0.00001 -0.01144 D36 3.13328 0.00000 0.00000 0.00000 0.00000 3.13328 D37 -0.00720 0.00000 0.00000 -0.00015 -0.00015 -0.00735 D38 -3.13552 0.00000 0.00000 -0.00014 -0.00014 -3.13566 D39 3.12875 0.00000 0.00000 0.00006 0.00006 3.12881 D40 0.00043 0.00000 0.00000 0.00007 0.00007 0.00050 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001505 0.001800 YES RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-1.192701D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4778 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9437 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4885 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4715 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4297 -DE/DX = 0.0 ! ! R13 R(12,13) 1.488 -DE/DX = 0.0 ! ! R14 R(12,17) 1.3399 -DE/DX = 0.0 ! ! R15 R(13,14) 1.3414 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0793 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0812 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.8054 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4035 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.335 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9052 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.2235 -DE/DX = 0.0 ! ! A6 A(8,2,13) 116.4883 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.214 -DE/DX = 0.0 ! ! A8 A(4,3,9) 97.418 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.6176 -DE/DX = 0.0 ! ! A10 A(7,3,9) 95.502 -DE/DX = 0.0 ! ! A11 A(7,3,12) 117.2087 -DE/DX = 0.0 ! ! A12 A(9,3,12) 90.9107 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.0589 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.1628 -DE/DX = 0.0 ! ! A15 A(3,4,6) 121.151 -DE/DX = 0.0 ! ! A16 A(3,9,11) 119.2191 -DE/DX = 0.0 ! ! A17 A(9,11,10) 128.6225 -DE/DX = 0.0 ! ! A18 A(3,12,13) 115.3005 -DE/DX = 0.0 ! ! A19 A(3,12,17) 120.6526 -DE/DX = 0.0 ! ! A20 A(13,12,17) 124.0391 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.2061 -DE/DX = 0.0 ! ! A22 A(2,13,14) 121.4623 -DE/DX = 0.0 ! ! A23 A(12,13,14) 123.3309 -DE/DX = 0.0 ! ! A24 A(13,14,15) 123.4098 -DE/DX = 0.0 ! ! A25 A(13,14,16) 123.6746 -DE/DX = 0.0 ! ! A26 A(15,14,16) 112.9117 -DE/DX = 0.0 ! ! A27 A(12,17,18) 123.5169 -DE/DX = 0.0 ! ! A28 A(12,17,19) 123.4454 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0375 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -174.5875 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 26.8956 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -2.3874 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) -160.9043 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.242 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 171.2684 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -172.0417 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -1.0153 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) -23.6831 -DE/DX = 0.0 ! ! D10 D(1,2,13,14) 156.0185 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) 177.0919 -DE/DX = 0.0 ! ! D12 D(8,2,13,14) -3.2065 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 167.0362 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) -3.8972 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) 65.9697 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) -104.9637 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) -29.3349 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) 159.7316 -DE/DX = 0.0 ! ! D19 D(4,3,9,11) -51.4589 -DE/DX = 0.0 ! ! D20 D(7,3,9,11) -173.9772 -DE/DX = 0.0 ! ! D21 D(12,3,9,11) 68.575 -DE/DX = 0.0 ! ! D22 D(4,3,12,13) 30.6164 -DE/DX = 0.0 ! ! D23 D(4,3,12,17) -148.4052 -DE/DX = 0.0 ! ! D24 D(7,3,12,13) -165.1103 -DE/DX = 0.0 ! ! D25 D(7,3,12,17) 15.8681 -DE/DX = 0.0 ! ! D26 D(9,3,12,13) -68.4492 -DE/DX = 0.0 ! ! D27 D(9,3,12,17) 112.5292 -DE/DX = 0.0 ! ! D28 D(3,9,11,10) 106.3446 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) -4.1507 -DE/DX = 0.0 ! ! D30 D(3,12,13,14) 176.154 -DE/DX = 0.0 ! ! D31 D(17,12,13,2) 174.8336 -DE/DX = 0.0 ! ! D32 D(17,12,13,14) -4.8617 -DE/DX = 0.0 ! ! D33 D(3,12,17,18) 178.2771 -DE/DX = 0.0 ! ! D34 D(3,12,17,19) -1.5435 -DE/DX = 0.0 ! ! D35 D(13,12,17,18) -0.6555 -DE/DX = 0.0 ! ! D36 D(13,12,17,19) 179.5239 -DE/DX = 0.0 ! ! D37 D(2,13,14,15) -0.4125 -DE/DX = 0.0 ! ! D38 D(2,13,14,16) -179.652 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) 179.2643 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) 0.0248 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541329 -0.435569 1.731965 2 6 0 0.201526 0.784060 1.163100 3 6 0 -0.696944 -1.546543 0.000227 4 6 0 0.083664 -1.635613 1.145071 5 1 0 1.261092 -0.481542 2.551853 6 1 0 0.457967 -2.591965 1.496448 7 1 0 -0.903853 -2.425422 -0.613140 8 1 0 0.625695 1.707621 1.561773 9 8 0 0.666031 -0.814703 -1.176534 10 8 0 2.776390 0.456204 -0.300963 11 16 0 1.421292 0.373635 -0.749170 12 6 0 -1.556796 -0.350264 -0.212634 13 6 0 -1.040647 0.916278 0.373465 14 6 0 -1.646365 2.102537 0.214643 15 1 0 -1.279394 3.020027 0.648696 16 1 0 -2.556449 2.239044 -0.349273 17 6 0 -2.717824 -0.452389 -0.873569 18 1 0 -3.390275 0.379433 -1.031109 19 1 0 -3.080118 -1.376171 -1.302016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388009 0.000000 3 C 2.401353 2.755219 0.000000 4 C 1.412093 2.422608 1.388506 0.000000 5 H 1.091965 2.157096 3.388056 2.167314 0.000000 6 H 2.170820 3.402121 2.159954 1.085439 2.492544 7 H 3.398173 3.831144 1.091539 2.165709 4.299167 8 H 2.151592 1.091708 3.844137 3.412426 2.485241 9 O 2.935755 2.871531 1.943723 2.530394 3.790245 10 O 3.150168 2.980083 4.020667 3.703713 3.363637 11 S 2.754120 2.305006 2.955606 3.068302 3.413757 12 C 2.861969 2.504202 1.488536 2.487286 3.949698 13 C 2.485088 1.477836 2.514544 2.893372 3.463708 14 C 3.678349 2.460214 3.776660 4.222849 4.537986 15 H 4.053350 2.730802 4.649013 4.876401 4.726209 16 H 4.591441 3.465642 4.232089 4.920998 5.512870 17 C 4.172669 3.768213 2.458587 3.650104 5.250346 18 H 4.874045 4.228393 3.468006 4.567759 5.934147 19 H 4.817120 4.638165 2.721099 4.008124 5.873565 6 7 8 9 10 6 H 0.000000 7 H 2.516476 0.000000 8 H 4.303353 4.914449 0.000000 9 O 3.216641 2.318699 3.723180 0.000000 10 O 4.230497 4.684593 3.108266 2.614468 0.000000 11 S 3.842600 3.641363 2.784412 1.471464 1.429685 12 C 3.464889 2.212017 3.485208 2.466936 4.408481 13 C 3.976771 3.486985 2.194309 2.882975 3.903370 14 C 5.301847 4.662505 2.670762 3.974020 4.747317 15 H 5.935618 5.602336 2.487062 4.671327 4.891260 16 H 5.985987 4.955597 3.749739 4.515984 5.623168 17 C 4.503378 2.692800 4.666438 3.416656 5.598197 18 H 5.479664 3.771499 4.961364 4.230925 6.210215 19 H 4.672002 2.512291 5.607505 3.790069 6.217588 11 12 13 14 15 11 S 0.000000 12 C 3.111417 0.000000 13 C 2.759695 1.487969 0.000000 14 C 3.650829 2.491349 1.341390 0.000000 15 H 4.031268 3.489656 2.135066 1.079286 0.000000 16 H 4.411586 2.778937 2.137689 1.079300 1.799096 17 C 4.222567 1.339869 2.498252 2.976554 4.055125 18 H 4.819824 2.136353 2.789585 2.749947 3.774957 19 H 4.861086 2.135356 3.495998 4.056761 5.135605 16 17 18 19 16 H 0.000000 17 C 2.746769 0.000000 18 H 2.149028 1.081173 0.000000 19 H 3.775146 1.080832 1.803256 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571843 -0.374491 1.729940 2 6 0 0.205030 0.822643 1.130868 3 6 0 -0.679516 -1.554111 0.053905 4 6 0 0.121548 -1.597872 1.187188 5 1 0 1.305961 -0.385806 2.538229 6 1 0 0.515402 -2.537947 1.560437 7 1 0 -0.884165 -2.453838 -0.529250 8 1 0 0.622613 1.763562 1.494352 9 8 0 0.652731 -0.839295 -1.167658 10 8 0 2.759184 0.486426 -0.367182 11 16 0 1.398017 0.371691 -0.789152 12 6 0 -1.559893 -0.376773 -0.179659 13 6 0 -1.052093 0.913854 0.359297 14 6 0 -1.677339 2.086313 0.175632 15 1 0 -1.316255 3.021440 0.575649 16 1 0 -2.598697 2.193194 -0.376242 17 6 0 -2.730356 -0.514780 -0.817012 18 1 0 -3.417221 0.302554 -0.987649 19 1 0 -3.086579 -1.455963 -1.211320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588101 0.9421654 0.8590050 ********************************************************************** 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 -- -1.17074 -1.10936 -1.07010 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44430 -0.43759 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996883 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349649 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877169 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353738 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853436 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827422 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854861 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828592 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.624148 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.628696 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.810154 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008086 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.900580 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400745 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838674 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838106 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.327583 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839673 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841806 Mulliken charges: 1 1 C 0.003117 2 C -0.349649 3 C 0.122831 4 C -0.353738 5 H 0.146564 6 H 0.172578 7 H 0.145139 8 H 0.171408 9 O -0.624148 10 O -0.628696 11 S 1.189846 12 C -0.008086 13 C 0.099420 14 C -0.400745 15 H 0.161326 16 H 0.161894 17 C -0.327583 18 H 0.160327 19 H 0.158194 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149682 2 C -0.178241 3 C 0.267970 4 C -0.181160 9 O -0.624148 10 O -0.628696 11 S 1.189846 12 C -0.008086 13 C 0.099420 14 C -0.077525 17 C -0.009063 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4727 Y= 0.3383 Z= 0.0807 Tot= 2.4971 N-N= 3.477620791385D+02 E-N=-6.237517335283D+02 KE=-3.449013067058D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RPM6|ZDO|C8H8O2S1|MW4015|21-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.5413285582,-0.4355692726,1.7 319649404|C,0.2015258907,0.78405971,1.1630996964|C,-0.6969441958,-1.54 65434492,0.0002272341|C,0.0836637095,-1.6356127695,1.1450714098|H,1.26 10916113,-0.481542328,2.5518527354|H,0.4579672519,-2.5919653492,1.4964 476399|H,-0.9038528735,-2.425421942,-0.6131403912|H,0.625694846,1.7076 212311,1.5617727598|O,0.6660314882,-0.8147029706,-1.1765338829|O,2.776 3904383,0.4562041802,-0.300962799|S,1.4212923066,0.373634844,-0.749169 5128|C,-1.5567964203,-0.3502641477,-0.2126335789|C,-1.0406468946,0.916 2783097,0.3734650515|C,-1.6463647858,2.1025365834,0.2146428166|H,-1.27 93936598,3.0200265265,0.6486961392|H,-2.5564485263,2.2390440333,-0.349 2729837|C,-2.7178239816,-0.4523886483,-0.8735685501|H,-3.3902749765,0. 3794326254,-1.0311089194|H,-3.0801177863,-1.3761711667,-1.302015805||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=5.851e-009|RMSF=7. 375e-006|Dipole=-0.9713221,0.1460051,0.0192813|PG=C01 [X(C8H8O2S1)]||@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 16:50:17 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=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\y3com\ME EXT\TSendoPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5413285582,-0.4355692726,1.7319649404 C,0,0.2015258907,0.78405971,1.1630996964 C,0,-0.6969441958,-1.5465434492,0.0002272341 C,0,0.0836637095,-1.6356127695,1.1450714098 H,0,1.2610916113,-0.481542328,2.5518527354 H,0,0.4579672519,-2.5919653492,1.4964476399 H,0,-0.9038528735,-2.425421942,-0.6131403912 H,0,0.625694846,1.7076212311,1.5617727598 O,0,0.6660314882,-0.8147029706,-1.1765338829 O,0,2.7763904383,0.4562041802,-0.300962799 S,0,1.4212923066,0.373634844,-0.7491695128 C,0,-1.5567964203,-0.3502641477,-0.2126335789 C,0,-1.0406468946,0.9162783097,0.3734650515 C,0,-1.6463647858,2.1025365834,0.2146428166 H,0,-1.2793936598,3.0200265265,0.6486961392 H,0,-2.5564485263,2.2390440333,-0.3492729837 C,0,-2.7178239816,-0.4523886483,-0.8735685501 H,0,-3.3902749765,0.3794326254,-1.0311089194 H,0,-3.0801177863,-1.3761711667,-1.302015805 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4778 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.9437 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4885 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4715 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4297 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.488 calculate D2E/DX2 analytically ! ! R14 R(12,17) 1.3399 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.3414 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0812 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0808 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.8054 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4035 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.335 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.9052 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.2235 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 116.4883 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.214 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 97.418 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.6176 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 95.502 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 117.2087 calculate D2E/DX2 analytically ! ! A12 A(9,3,12) 90.9107 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.0589 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.1628 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.151 calculate D2E/DX2 analytically ! ! A16 A(3,9,11) 119.2191 calculate D2E/DX2 analytically ! ! A17 A(9,11,10) 128.6225 calculate D2E/DX2 analytically ! ! A18 A(3,12,13) 115.3005 calculate D2E/DX2 analytically ! ! A19 A(3,12,17) 120.6526 calculate D2E/DX2 analytically ! ! A20 A(13,12,17) 124.0391 calculate D2E/DX2 analytically ! ! A21 A(2,13,12) 115.2061 calculate D2E/DX2 analytically ! ! A22 A(2,13,14) 121.4623 calculate D2E/DX2 analytically ! ! A23 A(12,13,14) 123.3309 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 123.4098 calculate D2E/DX2 analytically ! ! A25 A(13,14,16) 123.6746 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 112.9117 calculate D2E/DX2 analytically ! ! A27 A(12,17,18) 123.5169 calculate D2E/DX2 analytically ! ! A28 A(12,17,19) 123.4454 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0375 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -174.5875 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 26.8956 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -2.3874 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) -160.9043 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.242 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 171.2684 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -172.0417 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -1.0153 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) -23.6831 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,14) 156.0185 calculate D2E/DX2 analytically ! ! D11 D(8,2,13,12) 177.0919 calculate D2E/DX2 analytically ! ! D12 D(8,2,13,14) -3.2065 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 167.0362 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -3.8972 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) 65.9697 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) -104.9637 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) -29.3349 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,6) 159.7316 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,11) -51.4589 calculate D2E/DX2 analytically ! ! D20 D(7,3,9,11) -173.9772 calculate D2E/DX2 analytically ! ! D21 D(12,3,9,11) 68.575 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,13) 30.6164 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,17) -148.4052 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,13) -165.1103 calculate D2E/DX2 analytically ! ! D25 D(7,3,12,17) 15.8681 calculate D2E/DX2 analytically ! ! D26 D(9,3,12,13) -68.4492 calculate D2E/DX2 analytically ! ! D27 D(9,3,12,17) 112.5292 calculate D2E/DX2 analytically ! ! D28 D(3,9,11,10) 106.3446 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,2) -4.1507 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,14) 176.154 calculate D2E/DX2 analytically ! ! D31 D(17,12,13,2) 174.8336 calculate D2E/DX2 analytically ! ! D32 D(17,12,13,14) -4.8617 calculate D2E/DX2 analytically ! ! D33 D(3,12,17,18) 178.2771 calculate D2E/DX2 analytically ! ! D34 D(3,12,17,19) -1.5435 calculate D2E/DX2 analytically ! ! D35 D(13,12,17,18) -0.6555 calculate D2E/DX2 analytically ! ! D36 D(13,12,17,19) 179.5239 calculate D2E/DX2 analytically ! ! D37 D(2,13,14,15) -0.4125 calculate D2E/DX2 analytically ! ! D38 D(2,13,14,16) -179.652 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,15) 179.2643 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,16) 0.0248 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 0.541329 -0.435569 1.731965 2 6 0 0.201526 0.784060 1.163100 3 6 0 -0.696944 -1.546543 0.000227 4 6 0 0.083664 -1.635613 1.145071 5 1 0 1.261092 -0.481542 2.551853 6 1 0 0.457967 -2.591965 1.496448 7 1 0 -0.903853 -2.425422 -0.613140 8 1 0 0.625695 1.707621 1.561773 9 8 0 0.666031 -0.814703 -1.176534 10 8 0 2.776390 0.456204 -0.300963 11 16 0 1.421292 0.373635 -0.749170 12 6 0 -1.556796 -0.350264 -0.212634 13 6 0 -1.040647 0.916278 0.373465 14 6 0 -1.646365 2.102537 0.214643 15 1 0 -1.279394 3.020027 0.648696 16 1 0 -2.556449 2.239044 -0.349273 17 6 0 -2.717824 -0.452389 -0.873569 18 1 0 -3.390275 0.379433 -1.031109 19 1 0 -3.080118 -1.376171 -1.302016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388009 0.000000 3 C 2.401353 2.755219 0.000000 4 C 1.412093 2.422608 1.388506 0.000000 5 H 1.091965 2.157096 3.388056 2.167314 0.000000 6 H 2.170820 3.402121 2.159954 1.085439 2.492544 7 H 3.398173 3.831144 1.091539 2.165709 4.299167 8 H 2.151592 1.091708 3.844137 3.412426 2.485241 9 O 2.935755 2.871531 1.943723 2.530394 3.790245 10 O 3.150168 2.980083 4.020667 3.703713 3.363637 11 S 2.754120 2.305006 2.955606 3.068302 3.413757 12 C 2.861969 2.504202 1.488536 2.487286 3.949698 13 C 2.485088 1.477836 2.514544 2.893372 3.463708 14 C 3.678349 2.460214 3.776660 4.222849 4.537986 15 H 4.053350 2.730802 4.649013 4.876401 4.726209 16 H 4.591441 3.465642 4.232089 4.920998 5.512870 17 C 4.172669 3.768213 2.458587 3.650104 5.250346 18 H 4.874045 4.228393 3.468006 4.567759 5.934147 19 H 4.817120 4.638165 2.721099 4.008124 5.873565 6 7 8 9 10 6 H 0.000000 7 H 2.516476 0.000000 8 H 4.303353 4.914449 0.000000 9 O 3.216641 2.318699 3.723180 0.000000 10 O 4.230497 4.684593 3.108266 2.614468 0.000000 11 S 3.842600 3.641363 2.784412 1.471464 1.429685 12 C 3.464889 2.212017 3.485208 2.466936 4.408481 13 C 3.976771 3.486985 2.194309 2.882975 3.903370 14 C 5.301847 4.662505 2.670762 3.974020 4.747317 15 H 5.935618 5.602336 2.487062 4.671327 4.891260 16 H 5.985987 4.955597 3.749739 4.515984 5.623168 17 C 4.503378 2.692800 4.666438 3.416656 5.598197 18 H 5.479664 3.771499 4.961364 4.230925 6.210215 19 H 4.672002 2.512291 5.607505 3.790069 6.217588 11 12 13 14 15 11 S 0.000000 12 C 3.111417 0.000000 13 C 2.759695 1.487969 0.000000 14 C 3.650829 2.491349 1.341390 0.000000 15 H 4.031268 3.489656 2.135066 1.079286 0.000000 16 H 4.411586 2.778937 2.137689 1.079300 1.799096 17 C 4.222567 1.339869 2.498252 2.976554 4.055125 18 H 4.819824 2.136353 2.789585 2.749947 3.774957 19 H 4.861086 2.135356 3.495998 4.056761 5.135605 16 17 18 19 16 H 0.000000 17 C 2.746769 0.000000 18 H 2.149028 1.081173 0.000000 19 H 3.775146 1.080832 1.803256 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571843 -0.374491 1.729940 2 6 0 0.205030 0.822643 1.130868 3 6 0 -0.679516 -1.554111 0.053905 4 6 0 0.121548 -1.597872 1.187188 5 1 0 1.305961 -0.385806 2.538229 6 1 0 0.515402 -2.537947 1.560437 7 1 0 -0.884165 -2.453838 -0.529250 8 1 0 0.622613 1.763562 1.494352 9 8 0 0.652731 -0.839295 -1.167658 10 8 0 2.759184 0.486426 -0.367182 11 16 0 1.398017 0.371691 -0.789152 12 6 0 -1.559893 -0.376773 -0.179659 13 6 0 -1.052093 0.913854 0.359297 14 6 0 -1.677339 2.086313 0.175632 15 1 0 -1.316255 3.021440 0.575649 16 1 0 -2.598697 2.193194 -0.376242 17 6 0 -2.730356 -0.514780 -0.817012 18 1 0 -3.417221 0.302554 -0.987649 19 1 0 -3.086579 -1.455963 -1.211320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588101 0.9421654 0.8590050 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 347.7620791385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3com\ME EXT\TSendoPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644063000152E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17074 -1.10936 -1.07010 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44430 -0.43759 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996883 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349649 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877169 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353738 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853436 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827422 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854861 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828592 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.624148 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.628696 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.810154 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008086 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.900580 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400745 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838674 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838106 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.327583 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839673 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841806 Mulliken charges: 1 1 C 0.003117 2 C -0.349649 3 C 0.122831 4 C -0.353738 5 H 0.146564 6 H 0.172578 7 H 0.145139 8 H 0.171408 9 O -0.624148 10 O -0.628696 11 S 1.189846 12 C -0.008086 13 C 0.099420 14 C -0.400745 15 H 0.161326 16 H 0.161894 17 C -0.327583 18 H 0.160327 19 H 0.158194 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149682 2 C -0.178241 3 C 0.267970 4 C -0.181160 9 O -0.624148 10 O -0.628696 11 S 1.189846 12 C -0.008086 13 C 0.099420 14 C -0.077525 17 C -0.009063 APT charges: 1 1 C 0.309378 2 C -0.612242 3 C 0.339044 4 C -0.744454 5 H 0.163252 6 H 0.217045 7 H 0.145207 8 H 0.185950 9 O -0.566495 10 O -0.762053 11 S 1.275803 12 C -0.023542 13 C 0.219111 14 C -0.519259 15 H 0.218239 16 H 0.170375 17 C -0.397924 18 H 0.166707 19 H 0.215832 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472630 2 C -0.426292 3 C 0.484251 4 C -0.527410 9 O -0.566495 10 O -0.762053 11 S 1.275803 12 C -0.023542 13 C 0.219111 14 C -0.130645 17 C -0.015384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4727 Y= 0.3383 Z= 0.0807 Tot= 2.4971 N-N= 3.477620791385D+02 E-N=-6.237517335127D+02 KE=-3.449013067060D+01 Exact polarizability: 120.728 11.409 119.324 18.427 3.487 76.861 Approx polarizability: 95.239 15.580 98.096 20.912 3.370 65.977 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 --- -453.4404 -1.6583 -1.3554 -0.4356 0.2117 0.4066 Low frequencies --- 0.5856 57.3570 91.8792 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2485160 41.3827746 34.4092417 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 -- -453.4404 57.3570 91.8792 Red. masses -- 9.1987 3.7854 7.4142 Frc consts -- 1.1143 0.0073 0.0369 IR Inten -- 35.5187 0.1061 6.8331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 2 6 -0.20 0.01 0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 3 6 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 4 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 5 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 6 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 7 1 -0.28 -0.10 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 8 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 9 8 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 10 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 11 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 12 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 13 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 14 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 15 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 16 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 17 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 18 1 0.08 0.05 -0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 19 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 4 5 6 A A A Frequencies -- 145.7862 175.8398 223.0322 Red. masses -- 6.3134 10.7368 5.6727 Frc consts -- 0.0791 0.1956 0.1663 IR Inten -- 4.2267 6.3266 16.4790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 2 6 0.01 0.01 -0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 3 6 -0.06 0.04 -0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 4 6 -0.13 0.02 -0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 5 1 -0.08 0.00 -0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 6 1 -0.19 0.01 -0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 7 1 -0.06 0.05 -0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 8 1 0.07 0.01 -0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 9 8 0.23 -0.17 0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 10 8 0.09 0.22 0.04 -0.34 0.12 0.55 -0.06 -0.06 -0.05 11 16 0.14 -0.10 -0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 12 6 -0.06 0.04 -0.05 0.04 0.02 0.03 0.10 0.08 -0.03 13 6 -0.04 0.03 -0.05 0.06 0.03 0.00 -0.04 0.09 0.09 14 6 -0.15 0.01 0.17 0.10 0.05 0.01 -0.05 0.07 0.00 15 1 -0.16 -0.01 0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 16 1 -0.23 0.01 0.30 0.08 0.08 0.06 0.06 0.05 -0.19 17 6 -0.19 0.03 0.18 0.05 0.07 0.01 0.06 0.01 0.06 18 1 -0.24 0.02 0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 19 1 -0.26 0.03 0.25 0.00 0.08 0.02 0.14 0.01 -0.01 7 8 9 A A A Frequencies -- 261.7442 307.3242 329.3008 Red. masses -- 4.4659 12.7454 2.6945 Frc consts -- 0.1803 0.7092 0.1722 IR Inten -- 0.1932 57.4785 7.5183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.01 0.17 0.06 -0.03 -0.09 0.02 0.01 -0.05 2 6 0.07 -0.03 -0.03 -0.01 0.00 -0.01 -0.04 0.00 -0.02 3 6 0.07 -0.01 -0.01 -0.05 -0.05 0.02 -0.04 0.04 0.01 4 6 -0.19 -0.01 0.17 -0.01 -0.04 -0.03 0.00 0.01 -0.04 5 1 -0.37 -0.01 0.33 0.17 -0.05 -0.19 0.07 0.02 -0.10 6 1 -0.36 -0.02 0.34 0.05 -0.04 -0.07 0.04 0.01 -0.08 7 1 0.18 0.00 -0.06 -0.05 -0.03 -0.02 -0.06 0.03 0.01 8 1 0.15 -0.04 -0.09 -0.06 -0.01 0.08 -0.05 0.00 -0.01 9 8 0.03 0.05 -0.11 0.49 -0.25 0.21 0.06 -0.03 0.01 10 8 -0.05 -0.06 0.06 -0.05 -0.35 -0.06 0.00 -0.03 -0.02 11 16 -0.01 0.08 -0.14 -0.18 0.30 -0.02 -0.03 0.01 0.04 12 6 0.10 0.00 -0.07 0.03 -0.01 -0.03 -0.06 0.03 -0.01 13 6 0.10 0.00 -0.07 0.00 0.00 -0.01 -0.06 0.04 -0.01 14 6 0.06 0.00 0.11 -0.06 -0.04 -0.05 0.14 0.17 0.10 15 1 0.06 -0.05 0.23 -0.15 -0.01 -0.03 0.37 0.05 0.19 16 1 0.03 0.05 0.17 -0.04 -0.10 -0.10 0.15 0.43 0.15 17 6 0.04 -0.10 0.08 -0.04 0.16 0.05 -0.01 -0.24 -0.05 18 1 -0.02 -0.15 0.10 0.06 0.27 0.15 -0.18 -0.42 -0.17 19 1 0.05 -0.15 0.18 -0.20 0.23 0.03 0.22 -0.36 0.03 10 11 12 A A A Frequencies -- 340.1235 402.0378 429.1278 Red. masses -- 11.7560 2.5724 3.0355 Frc consts -- 0.8013 0.2450 0.3293 IR Inten -- 81.9835 0.1845 7.8583 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.01 -0.08 0.08 0.10 0.05 -0.01 -0.06 2 6 -0.13 -0.06 0.14 -0.05 0.00 -0.05 -0.07 0.01 0.09 3 6 0.01 0.08 -0.03 0.03 -0.05 0.02 -0.04 -0.05 0.03 4 6 -0.02 -0.07 0.01 0.14 0.06 -0.03 0.03 -0.02 -0.03 5 1 0.17 -0.11 -0.13 -0.25 0.17 0.25 0.12 -0.02 -0.12 6 1 -0.04 -0.10 -0.07 0.36 0.11 -0.13 0.05 -0.01 -0.02 7 1 0.02 0.11 -0.10 0.10 -0.09 0.06 -0.13 -0.10 0.13 8 1 -0.12 -0.09 0.16 -0.14 0.05 -0.08 -0.16 0.01 0.21 9 8 -0.13 0.00 0.42 0.00 0.00 0.03 -0.10 0.03 0.15 10 8 0.04 -0.01 0.14 0.00 0.00 0.00 -0.02 0.00 0.01 11 16 0.19 0.09 -0.37 0.01 0.01 -0.02 0.00 0.00 -0.01 12 6 -0.16 0.01 0.14 -0.07 -0.12 -0.03 0.12 0.03 -0.20 13 6 -0.15 -0.03 0.21 -0.04 -0.12 -0.08 0.11 0.04 -0.19 14 6 0.03 0.03 -0.06 0.12 -0.01 0.08 -0.02 0.01 0.06 15 1 0.13 0.04 -0.19 0.35 -0.13 0.16 -0.27 -0.09 0.50 16 1 0.09 0.06 -0.15 0.08 0.24 0.20 0.12 0.07 -0.17 17 6 -0.02 -0.05 -0.10 -0.10 0.09 -0.04 -0.01 -0.02 0.05 18 1 -0.12 -0.13 -0.08 0.10 0.27 -0.02 0.09 0.02 -0.13 19 1 0.20 -0.04 -0.33 -0.32 0.19 -0.06 -0.22 -0.11 0.46 13 14 15 A A A Frequencies -- 454.9186 492.4075 550.1951 Red. masses -- 2.7989 3.6324 3.5551 Frc consts -- 0.3413 0.5189 0.6341 IR Inten -- 7.2958 3.6450 2.4857 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 2 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 3 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 4 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 5 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 6 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 7 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 8 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 9 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 10 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 11 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 12 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 13 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 14 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 15 1 0.07 -0.15 0.19 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 16 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 17 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 18 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 19 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 16 17 18 A A A Frequencies -- 599.2498 604.6242 721.5840 Red. masses -- 1.1493 1.4052 3.4747 Frc consts -- 0.2432 0.3027 1.0660 IR Inten -- 6.5123 4.0065 4.1276 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.02 0.04 -0.03 0.04 0.00 0.00 -0.07 2 6 -0.04 0.00 0.06 -0.02 -0.06 0.00 -0.03 0.05 0.06 3 6 0.04 0.02 -0.03 -0.01 0.03 0.06 0.05 0.05 -0.01 4 6 -0.03 0.00 0.02 0.05 -0.03 0.03 -0.03 -0.04 0.05 5 1 0.09 -0.02 -0.07 0.01 0.02 0.06 0.04 0.00 -0.10 6 1 -0.11 -0.02 0.07 0.03 -0.05 -0.01 -0.06 -0.04 0.08 7 1 0.08 0.03 -0.06 -0.10 -0.02 0.16 0.25 0.17 -0.26 8 1 -0.12 0.00 0.14 -0.09 -0.06 0.08 -0.23 0.03 0.33 9 8 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.01 0.00 0.02 0.04 -0.09 -0.16 -0.05 0.26 13 6 0.02 0.00 -0.04 0.02 0.02 -0.08 0.18 0.03 -0.26 14 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 -0.03 0.03 15 1 0.30 0.08 -0.45 0.12 0.06 -0.24 -0.21 -0.10 0.39 16 1 -0.31 -0.08 0.51 -0.22 -0.04 0.30 0.04 -0.01 -0.02 17 6 -0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.04 18 1 0.16 0.08 -0.30 -0.32 -0.12 0.54 -0.07 -0.03 0.03 19 1 -0.18 -0.06 0.30 0.22 0.11 -0.47 0.21 0.08 -0.41 19 20 21 A A A Frequencies -- 783.7410 824.2732 840.9423 Red. masses -- 1.3366 5.2223 3.0407 Frc consts -- 0.4837 2.0905 1.2670 IR Inten -- 115.6907 0.1221 1.2005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 2 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 3 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 4 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 5 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 6 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 7 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 8 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 9 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 10 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 11 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 13 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 14 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 15 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 16 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 17 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 18 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 19 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 22 23 24 A A A Frequencies -- 863.5767 920.2213 945.9400 Red. masses -- 2.6207 1.4090 1.5570 Frc consts -- 1.1515 0.7030 0.8209 IR Inten -- 4.6589 4.4320 7.6788 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 0.02 0.02 0.03 2 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 -0.03 -0.04 -0.03 3 6 0.01 0.04 0.01 -0.03 0.00 0.02 -0.01 -0.14 -0.02 4 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 0.02 0.02 0.01 5 1 -0.34 0.07 0.31 -0.27 0.01 0.27 0.03 0.10 0.02 6 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 0.05 0.09 0.17 7 1 0.04 0.12 -0.12 0.25 0.07 -0.19 0.28 -0.07 -0.20 8 1 0.05 0.01 -0.18 -0.47 -0.01 0.55 -0.16 -0.01 0.05 9 8 0.11 0.18 0.10 0.02 0.04 0.01 -0.01 -0.01 0.00 10 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 11 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 12 6 0.00 0.02 0.02 0.02 -0.01 -0.02 -0.01 0.04 -0.01 13 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 0.01 14 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 0.02 0.01 0.02 15 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 -0.10 0.08 -0.06 16 1 0.02 0.04 -0.02 0.04 0.00 -0.08 0.02 -0.15 -0.02 17 6 0.01 0.02 0.01 0.02 -0.02 0.00 -0.04 0.13 0.01 18 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 -0.44 -0.33 -0.29 19 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 0.48 -0.20 0.21 25 26 27 A A A Frequencies -- 950.0876 981.8043 988.0840 Red. masses -- 1.5578 1.6257 1.5649 Frc consts -- 0.8285 0.9233 0.9002 IR Inten -- 3.4837 13.3952 44.1428 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 2 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 3 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 4 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 5 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 6 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 7 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 8 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.21 0.01 -0.28 9 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 10 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 11 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 12 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 13 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 14 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 15 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 16 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 17 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 18 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 19 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 28 29 30 A A A Frequencies -- 1026.0054 1039.1580 1137.2948 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1546 115.9234 13.2718 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 3 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.05 0.05 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 5 1 -0.03 0.01 0.03 0.01 0.00 -0.01 -0.10 -0.14 -0.06 6 1 0.01 0.00 -0.01 0.01 0.01 0.01 0.07 0.22 0.16 7 1 -0.03 0.00 0.01 -0.06 -0.01 0.03 0.48 -0.25 0.34 8 1 0.06 0.00 -0.08 -0.02 0.00 0.03 0.42 -0.39 0.29 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.01 0.02 -0.02 -0.01 0.05 0.00 -0.02 0.00 13 6 0.03 0.01 -0.05 -0.01 0.00 0.01 0.03 0.03 0.02 14 6 -0.08 -0.02 0.14 0.02 0.01 -0.04 -0.01 -0.02 -0.01 15 1 0.33 0.11 -0.56 -0.11 -0.03 0.18 0.07 -0.06 0.03 16 1 0.34 0.08 -0.55 -0.11 -0.03 0.17 -0.01 0.02 0.01 17 6 0.02 0.01 -0.05 0.07 0.03 -0.14 0.00 0.01 0.00 18 1 -0.10 -0.04 0.18 -0.30 -0.13 0.57 0.00 0.00 0.01 19 1 -0.09 -0.04 0.18 -0.30 -0.13 0.58 0.04 -0.02 0.02 31 32 33 A A A Frequencies -- 1146.7211 1160.5765 1182.5667 Red. masses -- 1.4845 11.1996 1.0783 Frc consts -- 1.1501 8.8879 0.8885 IR Inten -- 40.8351 201.0164 2.6786 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 2 6 -0.04 -0.06 -0.01 0.00 -0.05 -0.02 -0.02 0.02 -0.01 3 6 -0.01 -0.07 -0.05 0.09 0.00 -0.05 -0.02 -0.01 -0.02 4 6 0.01 0.00 0.03 -0.03 -0.01 0.00 0.00 -0.02 0.01 5 1 0.01 0.49 0.00 -0.01 0.23 0.01 0.05 0.70 -0.01 6 1 0.33 0.28 0.39 0.23 0.21 0.28 -0.31 -0.32 -0.43 7 1 -0.30 0.16 -0.28 -0.33 0.07 -0.01 0.15 -0.14 0.11 8 1 0.15 -0.18 0.12 0.08 -0.17 0.26 0.15 -0.10 0.13 9 8 0.00 -0.01 -0.01 0.11 0.21 0.08 0.00 0.00 0.00 10 8 -0.04 0.00 -0.01 0.53 0.05 0.16 0.00 0.00 0.00 11 16 0.02 0.01 0.01 -0.33 -0.14 -0.11 0.00 0.00 0.00 12 6 -0.02 0.10 0.00 -0.02 0.04 0.02 0.00 -0.03 0.00 13 6 0.07 0.03 0.05 0.02 0.01 0.01 0.04 0.03 0.03 14 6 -0.02 -0.04 -0.02 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 15 1 0.16 -0.13 0.07 0.05 -0.06 0.05 0.05 -0.03 0.02 16 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 17 6 -0.01 -0.05 -0.02 -0.01 -0.02 -0.01 -0.01 0.00 0.00 18 1 0.08 0.06 0.04 0.01 0.01 -0.03 -0.03 -0.02 -0.02 19 1 -0.20 0.07 -0.09 -0.10 0.04 -0.04 0.01 -0.01 0.01 34 35 36 A A A Frequencies -- 1244.5058 1305.5571 1328.9076 Red. masses -- 1.3882 1.3338 1.2449 Frc consts -- 1.2668 1.3394 1.2953 IR Inten -- 0.3014 15.3337 17.5547 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.01 0.05 0.00 -0.02 -0.01 -0.03 2 6 0.02 0.02 0.01 -0.07 0.01 -0.05 -0.02 -0.04 0.00 3 6 0.01 0.03 0.02 0.05 -0.08 0.03 0.01 0.02 0.03 4 6 0.00 0.02 0.01 0.02 0.04 0.04 0.00 0.04 -0.01 5 1 0.01 0.05 0.00 -0.02 -0.43 0.02 -0.03 -0.01 -0.03 6 1 -0.02 0.01 -0.02 -0.21 -0.21 -0.32 -0.03 0.01 -0.03 7 1 -0.43 0.35 -0.33 -0.11 0.07 -0.12 -0.10 0.11 -0.07 8 1 0.47 -0.33 0.39 0.11 -0.12 0.10 -0.12 0.05 -0.10 9 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.12 -0.02 0.01 0.06 0.01 0.04 -0.07 0.01 13 6 -0.08 -0.04 -0.05 0.02 0.04 0.02 0.07 0.01 0.04 14 6 0.02 0.03 0.02 -0.01 0.00 -0.01 0.00 -0.03 0.00 15 1 -0.11 0.09 -0.05 0.33 -0.20 0.17 -0.32 0.18 -0.17 16 1 0.00 -0.10 -0.02 0.00 -0.34 -0.06 0.02 0.50 0.10 17 6 0.00 0.04 0.01 0.00 -0.01 0.00 0.02 0.01 0.02 18 1 -0.07 -0.06 -0.05 -0.18 -0.19 -0.13 -0.33 -0.35 -0.25 19 1 0.14 -0.05 0.05 -0.32 0.18 -0.13 -0.36 0.22 -0.14 37 38 39 A A A Frequencies -- 1344.2641 1371.2624 1435.2323 Red. masses -- 1.3858 2.4110 4.2100 Frc consts -- 1.4754 2.6710 5.1095 IR Inten -- 5.1425 31.9708 6.5451 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 2 6 0.06 0.00 0.04 0.03 0.06 0.01 0.19 -0.13 0.17 3 6 -0.04 0.07 -0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 4 6 -0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 5 1 0.02 0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 6 1 0.15 0.15 0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 7 1 0.12 -0.06 0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 8 1 -0.09 0.10 -0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 -0.06 0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 13 6 -0.06 0.01 -0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 14 6 -0.02 0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 15 1 0.32 -0.15 0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 16 1 -0.03 -0.45 -0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 17 6 0.05 0.02 0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 18 1 -0.27 -0.31 -0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 19 1 -0.31 0.21 -0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9978 1604.9458 1763.8657 Red. masses -- 10.2225 8.7246 9.9428 Frc consts -- 13.5515 13.2408 18.2260 IR Inten -- 258.5474 48.8219 7.6956 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.52 0.01 -0.11 0.39 -0.17 0.01 -0.02 0.00 2 6 0.11 -0.29 0.03 0.18 -0.34 0.19 0.05 -0.02 0.04 3 6 0.28 0.02 0.22 -0.26 0.06 -0.29 0.00 -0.02 0.00 4 6 -0.29 -0.28 -0.39 0.23 -0.04 0.31 0.02 0.01 0.02 5 1 -0.06 0.09 0.05 -0.12 -0.30 -0.09 0.00 0.01 0.03 6 1 -0.10 0.01 0.01 -0.09 -0.28 -0.18 0.00 -0.01 0.01 7 1 0.12 0.01 0.23 0.04 -0.18 -0.02 -0.06 0.00 -0.04 8 1 -0.02 -0.20 0.17 -0.12 -0.08 -0.08 -0.09 0.08 -0.06 9 8 -0.08 -0.08 0.02 0.01 0.00 0.00 0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.01 0.00 -0.01 -0.04 -0.01 -0.27 -0.10 -0.16 13 6 0.00 0.04 0.03 -0.03 -0.03 -0.02 -0.27 0.57 -0.07 14 6 -0.02 -0.01 -0.02 -0.04 0.06 -0.01 0.23 -0.43 0.06 15 1 0.02 -0.03 0.03 0.03 0.02 0.02 -0.08 -0.23 -0.09 16 1 -0.01 0.05 -0.02 -0.05 -0.03 -0.03 0.22 -0.01 0.13 17 6 -0.03 0.00 -0.02 0.06 0.00 0.03 0.21 0.03 0.11 18 1 0.02 0.04 0.02 0.02 -0.05 -0.02 0.08 -0.10 0.02 19 1 0.00 -0.02 0.01 0.00 0.03 0.01 0.08 0.09 0.05 43 44 45 A A A Frequencies -- 1768.2113 2723.4194 2729.5735 Red. masses -- 9.8050 1.0945 1.0945 Frc consts -- 18.0620 4.7830 4.8046 IR Inten -- 7.0466 37.1357 41.5739 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 3 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 6 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 7 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 8 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.12 -0.22 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 15 1 -0.08 -0.10 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 16 1 0.12 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 17 6 -0.44 -0.05 -0.23 -0.02 0.08 0.01 0.00 0.01 0.00 18 1 -0.16 0.21 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 19 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 46 47 48 A A A Frequencies -- 2736.1569 2739.2849 2750.0962 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7824 IR Inten -- 101.5631 34.8623 135.0523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 3 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 6 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 7 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 8 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.27 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 15 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 16 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.10 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 19 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2503 2780.2985 2790.1329 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5109 217.4771 151.8316 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 0.03 0.00 0.03 6 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 0.02 -0.06 0.02 7 1 0.03 0.12 0.08 0.01 0.04 0.02 -0.01 -0.03 -0.02 8 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.03 -0.05 0.01 15 1 0.01 0.02 0.01 0.10 0.26 0.11 0.22 0.58 0.25 16 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 -0.53 0.06 -0.32 17 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.01 18 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 -0.17 0.20 -0.04 19 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 -0.10 -0.25 -0.11 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 1157.768461915.524862100.96697 X 0.99861 -0.02358 0.04720 Y 0.02257 0.99950 0.02195 Z -0.04770 -0.02085 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55881 0.94217 0.85901 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.3 (Joules/Mol) 82.43266 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.52 132.19 209.75 252.99 320.89 (Kelvin) 376.59 442.17 473.79 489.36 578.44 617.42 654.53 708.46 791.61 862.19 869.92 1038.20 1127.63 1185.94 1209.93 1242.49 1323.99 1360.99 1366.96 1412.60 1421.63 1476.19 1495.11 1636.31 1649.87 1669.81 1701.45 1790.56 1878.40 1912.00 1934.09 1972.94 2064.98 2158.16 2309.16 2537.81 2544.06 3918.39 3927.24 3936.71 3941.22 3956.77 3984.33 4000.22 4014.37 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102069 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.720 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.532 Vibration 1 0.596 1.975 4.546 Vibration 2 0.602 1.955 3.620 Vibration 3 0.617 1.907 2.727 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103265D-43 -43.986048 -101.281619 Total V=0 0.273805D+17 16.437441 37.848608 Vib (Bot) 0.156109D-57 -57.806573 -133.104554 Vib (Bot) 1 0.360139D+01 0.556470 1.281319 Vib (Bot) 2 0.223704D+01 0.349673 0.805153 Vib (Bot) 3 0.139253D+01 0.143806 0.331126 Vib (Bot) 4 0.114386D+01 0.058373 0.134408 Vib (Bot) 5 0.885751D+00 -0.052689 -0.121320 Vib (Bot) 6 0.741429D+00 -0.129931 -0.299176 Vib (Bot) 7 0.616240D+00 -0.210250 -0.484118 Vib (Bot) 8 0.567647D+00 -0.245922 -0.566256 Vib (Bot) 9 0.545892D+00 -0.262894 -0.605335 Vib (Bot) 10 0.442670D+00 -0.353920 -0.814930 Vib (Bot) 11 0.406306D+00 -0.391147 -0.900648 Vib (Bot) 12 0.375454D+00 -0.425443 -0.979620 Vib (Bot) 13 0.336017D+00 -0.473639 -1.090593 Vib (Bot) 14 0.285177D+00 -0.544885 -1.254644 Vib (Bot) 15 0.249370D+00 -0.603156 -1.388817 Vib (Bot) 16 0.245788D+00 -0.609440 -1.403287 Vib (V=0) 0.413920D+03 2.616917 6.025673 Vib (V=0) 1 0.413593D+01 0.616573 1.419712 Vib (V=0) 2 0.279223D+01 0.445952 1.026842 Vib (V=0) 3 0.197958D+01 0.296573 0.682884 Vib (V=0) 4 0.174836D+01 0.242632 0.558681 Vib (V=0) 5 0.151713D+01 0.181023 0.416821 Vib (V=0) 6 0.139427D+01 0.144346 0.332370 Vib (V=0) 7 0.129357D+01 0.111790 0.257405 Vib (V=0) 8 0.125645D+01 0.099147 0.228294 Vib (V=0) 9 0.124027D+01 0.093516 0.215328 Vib (V=0) 10 0.116780D+01 0.067368 0.155122 Vib (V=0) 11 0.114427D+01 0.058529 0.134767 Vib (V=0) 12 0.112527D+01 0.051258 0.118025 Vib (V=0) 13 0.110242D+01 0.042346 0.097506 Vib (V=0) 14 0.107561D+01 0.031655 0.072887 Vib (V=0) 15 0.105874D+01 0.024788 0.057075 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772700D+06 5.888011 13.557646 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006339 -0.000025472 0.000003792 2 6 -0.000001067 0.000016133 -0.000005389 3 6 -0.000020483 0.000002084 -0.000005355 4 6 0.000017112 0.000006587 0.000006148 5 1 -0.000002206 0.000000002 0.000002792 6 1 -0.000001322 -0.000000712 0.000002849 7 1 -0.000002849 -0.000001639 0.000002981 8 1 -0.000002566 0.000002715 0.000006889 9 8 -0.000006856 -0.000012370 -0.000006717 10 8 -0.000003913 0.000000248 0.000004518 11 16 0.000008614 0.000017548 -0.000006282 12 6 0.000014725 0.000000159 -0.000006423 13 6 -0.000006161 -0.000007612 0.000003511 14 6 0.000005977 0.000004687 -0.000003547 15 1 -0.000000063 0.000000444 -0.000000013 16 1 -0.000000553 0.000000961 -0.000000896 17 6 -0.000003616 -0.000004086 0.000001981 18 1 -0.000001033 0.000000144 -0.000000327 19 1 -0.000000079 0.000000177 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025472 RMS 0.000007376 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016770 RMS 0.000005237 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 --- -0.06421 0.00215 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02945 0.04200 0.04422 0.04655 Eigenvalues --- 0.06074 0.07775 0.07988 0.08517 0.08589 Eigenvalues --- 0.09250 0.10117 0.10408 0.10655 0.10774 Eigenvalues --- 0.10868 0.14120 0.14727 0.14866 0.16119 Eigenvalues --- 0.18472 0.22902 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27184 0.27650 0.27936 0.28115 Eigenvalues --- 0.28711 0.36838 0.37731 0.39067 0.45017 Eigenvalues --- 0.49933 0.53991 0.61818 0.75674 0.76881 Eigenvalues --- 0.83750 Eigenvectors required to have negative eigenvalues: R8 R11 D2 D9 D4 1 0.77737 -0.21978 -0.18901 0.18256 -0.16068 R2 R1 D17 R6 D22 1 0.15877 -0.15192 0.14970 -0.14618 -0.14246 Angle between quadratic step and forces= 75.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056204 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62296 0.00002 0.00000 0.00004 0.00004 2.62300 R2 2.66847 -0.00001 0.00000 -0.00004 -0.00004 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R5 2.79270 0.00001 0.00000 0.00000 0.00000 2.79270 R6 2.62390 0.00002 0.00000 0.00004 0.00004 2.62393 R7 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R8 3.67310 0.00001 0.00000 -0.00005 -0.00005 3.67305 R9 2.81293 -0.00001 0.00000 -0.00001 -0.00001 2.81291 R10 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R11 2.78066 0.00002 0.00000 0.00007 0.00007 2.78073 R12 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 R13 2.81185 0.00001 0.00000 -0.00001 -0.00001 2.81185 R14 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R15 2.53486 0.00000 0.00000 0.00001 0.00001 2.53487 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.09100 0.00000 0.00000 0.00001 0.00001 2.09101 A2 2.10144 0.00000 0.00000 -0.00002 -0.00002 2.10142 A3 2.08279 0.00000 0.00000 0.00002 0.00002 2.08281 A4 2.09274 0.00000 0.00000 -0.00005 -0.00005 2.09269 A5 2.09830 0.00000 0.00000 0.00008 0.00008 2.09838 A6 2.03310 0.00000 0.00000 -0.00001 -0.00001 2.03309 A7 2.11558 0.00000 0.00000 -0.00002 -0.00002 2.11557 A8 1.70026 0.00001 0.00000 -0.00002 -0.00002 1.70025 A9 2.08772 0.00000 0.00000 -0.00002 -0.00002 2.08770 A10 1.66682 0.00000 0.00000 0.00008 0.00008 1.66690 A11 2.04568 0.00000 0.00000 0.00001 0.00001 2.04569 A12 1.58669 -0.00001 0.00000 0.00003 0.00003 1.58672 A13 2.06052 0.00001 0.00000 0.00001 0.00001 2.06052 A14 2.09724 0.00000 0.00000 0.00001 0.00001 2.09725 A15 2.11448 0.00000 0.00000 0.00000 0.00000 2.11449 A16 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A17 2.24489 0.00000 0.00000 -0.00002 -0.00002 2.24486 A18 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A19 2.10579 0.00000 0.00000 -0.00002 -0.00002 2.10577 A20 2.16489 0.00000 0.00000 0.00002 0.00002 2.16491 A21 2.01073 0.00000 0.00000 0.00000 0.00000 2.01072 A22 2.11992 -0.00001 0.00000 -0.00001 -0.00001 2.11991 A23 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A24 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97068 A27 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A28 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A29 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 D1 -3.04713 0.00000 0.00000 -0.00013 -0.00013 -3.04726 D2 0.46942 0.00000 0.00000 -0.00018 -0.00018 0.46924 D3 -0.04167 0.00000 0.00000 -0.00003 -0.00003 -0.04170 D4 -2.80831 0.00000 0.00000 -0.00008 -0.00008 -2.80839 D5 0.00422 0.00000 0.00000 -0.00017 -0.00017 0.00406 D6 2.98920 0.00000 0.00000 0.00000 0.00000 2.98920 D7 -3.00269 -0.00001 0.00000 -0.00026 -0.00026 -3.00296 D8 -0.01772 0.00000 0.00000 -0.00010 -0.00010 -0.01782 D9 -0.41335 0.00000 0.00000 0.00060 0.00060 -0.41275 D10 2.72304 0.00000 0.00000 0.00085 0.00085 2.72389 D11 3.09084 0.00000 0.00000 0.00057 0.00057 3.09140 D12 -0.05596 0.00000 0.00000 0.00081 0.00081 -0.05515 D13 2.91533 0.00000 0.00000 0.00020 0.00020 2.91553 D14 -0.06802 0.00000 0.00000 0.00004 0.00004 -0.06798 D15 1.15139 0.00000 0.00000 0.00012 0.00012 1.15151 D16 -1.83196 -0.00001 0.00000 -0.00005 -0.00005 -1.83201 D17 -0.51199 0.00000 0.00000 0.00010 0.00010 -0.51189 D18 2.78784 0.00000 0.00000 -0.00007 -0.00007 2.78777 D19 -0.89813 -0.00001 0.00000 -0.00001 -0.00001 -0.89814 D20 -3.03648 -0.00001 0.00000 -0.00001 -0.00001 -3.03648 D21 1.19686 -0.00001 0.00000 -0.00003 -0.00003 1.19683 D22 0.53436 0.00000 0.00000 0.00034 0.00034 0.53469 D23 -2.59016 0.00000 0.00000 0.00049 0.00049 -2.58966 D24 -2.88172 0.00000 0.00000 0.00023 0.00023 -2.88149 D25 0.27695 0.00000 0.00000 0.00039 0.00039 0.27734 D26 -1.19466 -0.00001 0.00000 0.00034 0.00034 -1.19432 D27 1.96400 -0.00001 0.00000 0.00050 0.00050 1.96450 D28 1.85606 -0.00001 0.00000 -0.00019 -0.00019 1.85587 D29 -0.07244 0.00000 0.00000 -0.00065 -0.00065 -0.07309 D30 3.07447 0.00000 0.00000 -0.00090 -0.00090 3.07357 D31 3.05142 -0.00001 0.00000 -0.00081 -0.00081 3.05061 D32 -0.08485 -0.00001 0.00000 -0.00107 -0.00107 -0.08592 D33 3.11152 0.00000 0.00000 -0.00014 -0.00014 3.11138 D34 -0.02694 0.00000 0.00000 -0.00015 -0.00015 -0.02709 D35 -0.01144 0.00000 0.00000 0.00004 0.00004 -0.01140 D36 3.13328 0.00000 0.00000 0.00002 0.00002 3.13331 D37 -0.00720 0.00000 0.00000 -0.00020 -0.00020 -0.00740 D38 -3.13552 0.00000 0.00000 -0.00019 -0.00019 -3.13571 D39 3.12875 0.00000 0.00000 0.00007 0.00007 3.12882 D40 0.00043 0.00000 0.00000 0.00008 0.00008 0.00051 Item Value Threshold Converged? 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ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 03 22:50:21 2017.