Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5752. 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 11-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 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=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.04767 2.07672 -0.4659 C 0.79795 1.01301 -0.32563 C 0.45472 -0.30372 -0.85381 C -0.75286 -0.53488 -1.48548 H 2.2396 2.12011 0.88406 H -0.85422 2.12439 -1.18852 C 2.00853 1.13263 0.48346 C 1.3522 -1.41155 -0.54992 H -1.00589 -1.52788 -1.84599 C 2.47469 -1.23338 0.18792 C 2.814 0.07047 0.71845 H 1.08127 -2.39277 -0.93971 H 3.14886 -2.06166 0.40758 H 3.72241 0.15885 1.31095 S -2.06547 -0.27375 0.26062 O -1.78085 1.13246 0.50594 O -1.80823 -1.3997 1.1069 H 0.08286 2.9966 0.09061 H -1.2639 0.24439 -2.04628 Add virtual bond connecting atoms S15 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms O16 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms O16 and H6 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3661 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.084 calculate D2E/DX2 analytically ! ! R3 R(1,16) 2.2 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.083 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4596 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.461 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3823 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4578 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0863 calculate D2E/DX2 analytically ! ! R10 R(4,15) 2.2 calculate D2E/DX2 analytically ! ! R11 R(4,19) 1.0876 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(6,16) 2.1711 calculate D2E/DX2 analytically ! ! R14 R(7,11) 1.3536 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.355 calculate D2E/DX2 analytically ! ! R16 R(8,12) 1.09 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.448 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.0903 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0882 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4556 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4318 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 124.2829 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 96.2052 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 122.2752 calculate D2E/DX2 analytically ! ! A4 A(6,1,18) 113.2592 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 103.445 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 121.3122 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 120.3994 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 117.976 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 121.4425 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 117.7325 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 120.3988 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 120.5317 calculate D2E/DX2 analytically ! ! A13 A(3,4,15) 97.9722 calculate D2E/DX2 analytically ! ! A14 A(3,4,19) 121.7556 calculate D2E/DX2 analytically ! ! A15 A(9,4,15) 103.4691 calculate D2E/DX2 analytically ! ! A16 A(9,4,19) 111.9864 calculate D2E/DX2 analytically ! ! A17 A(15,4,19) 92.5136 calculate D2E/DX2 analytically ! ! A18 A(2,7,5) 116.9498 calculate D2E/DX2 analytically ! ! A19 A(2,7,11) 121.6664 calculate D2E/DX2 analytically ! ! A20 A(5,7,11) 121.382 calculate D2E/DX2 analytically ! ! A21 A(3,8,10) 121.5722 calculate D2E/DX2 analytically ! ! A22 A(3,8,12) 117.163 calculate D2E/DX2 analytically ! ! A23 A(10,8,12) 121.2647 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 120.7993 calculate D2E/DX2 analytically ! ! A25 A(8,10,13) 121.4672 calculate D2E/DX2 analytically ! ! A26 A(11,10,13) 117.7327 calculate D2E/DX2 analytically ! ! A27 A(7,11,10) 120.2348 calculate D2E/DX2 analytically ! ! A28 A(7,11,14) 121.8414 calculate D2E/DX2 analytically ! ! A29 A(10,11,14) 117.9217 calculate D2E/DX2 analytically ! ! A30 A(4,15,16) 97.5717 calculate D2E/DX2 analytically ! ! A31 A(4,15,17) 105.5797 calculate D2E/DX2 analytically ! ! A32 A(16,15,17) 128.68 calculate D2E/DX2 analytically ! ! A33 A(1,16,15) 119.6209 calculate D2E/DX2 analytically ! ! A34 A(6,16,15) 113.1605 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -18.5459 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 168.0032 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 56.5022 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) -116.9487 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 166.7016 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -6.7492 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,15) -39.4503 calculate D2E/DX2 analytically ! ! D8 D(18,1,16,15) -164.7787 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.7021 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -174.2361 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) 171.9024 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,8) -0.6317 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,5) -5.2907 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,11) 175.1991 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,5) -178.956 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,11) 1.5338 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,9) -178.114 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,15) -67.2806 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,19) 30.6956 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,9) -5.7768 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,15) 105.0566 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,19) -156.9672 calculate D2E/DX2 analytically ! ! D23 D(2,3,8,10) -0.5092 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,12) 179.3446 calculate D2E/DX2 analytically ! ! D25 D(4,3,8,10) -173.1247 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,12) 6.729 calculate D2E/DX2 analytically ! ! D27 D(3,4,15,16) 64.1728 calculate D2E/DX2 analytically ! ! D28 D(3,4,15,17) -69.5824 calculate D2E/DX2 analytically ! ! D29 D(9,4,15,16) -171.7007 calculate D2E/DX2 analytically ! ! D30 D(9,4,15,17) 54.5441 calculate D2E/DX2 analytically ! ! D31 D(19,4,15,16) -58.3811 calculate D2E/DX2 analytically ! ! D32 D(19,4,15,17) 167.8637 calculate D2E/DX2 analytically ! ! D33 D(2,7,11,10) -1.2689 calculate D2E/DX2 analytically ! ! D34 D(2,7,11,14) 179.2739 calculate D2E/DX2 analytically ! ! D35 D(5,7,11,10) 179.2426 calculate D2E/DX2 analytically ! ! D36 D(5,7,11,14) -0.2147 calculate D2E/DX2 analytically ! ! D37 D(3,8,10,11) 0.8257 calculate D2E/DX2 analytically ! ! D38 D(3,8,10,13) -179.5117 calculate D2E/DX2 analytically ! ! D39 D(12,8,10,11) -179.022 calculate D2E/DX2 analytically ! ! D40 D(12,8,10,13) 0.6405 calculate D2E/DX2 analytically ! ! D41 D(8,10,11,7) 0.0706 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,14) 179.5487 calculate D2E/DX2 analytically ! ! D43 D(13,10,11,7) -179.6042 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,14) -0.1261 calculate D2E/DX2 analytically ! ! D45 D(4,15,16,1) -14.3555 calculate D2E/DX2 analytically ! ! D46 D(4,15,16,6) 16.9767 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,1) 102.6122 calculate D2E/DX2 analytically ! ! D48 D(17,15,16,6) 133.9444 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 113 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 -0.047674 2.076724 -0.465902 2 6 0 0.797945 1.013010 -0.325625 3 6 0 0.454721 -0.303717 -0.853807 4 6 0 -0.752861 -0.534876 -1.485478 5 1 0 2.239604 2.120108 0.884057 6 1 0 -0.854218 2.124394 -1.188522 7 6 0 2.008525 1.132634 0.483457 8 6 0 1.352204 -1.411552 -0.549924 9 1 0 -1.005891 -1.527877 -1.845985 10 6 0 2.474685 -1.233376 0.187924 11 6 0 2.813995 0.070471 0.718454 12 1 0 1.081266 -2.392770 -0.939714 13 1 0 3.148856 -2.061664 0.407582 14 1 0 3.722405 0.158848 1.310950 15 16 0 -2.065473 -0.273753 0.260622 16 8 0 -1.780848 1.132463 0.505942 17 8 0 -1.808233 -1.399699 1.106903 18 1 0 0.082857 2.996597 0.090613 19 1 0 -1.263901 0.244388 -2.046281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366103 0.000000 3 C 2.463609 1.459640 0.000000 4 C 2.890896 2.479155 1.382280 0.000000 5 H 2.656297 2.183432 3.475760 4.649568 0.000000 6 H 1.083958 2.170117 2.778683 2.677718 3.723887 7 C 2.453679 1.460968 2.503135 3.779226 1.090405 8 C 3.759626 2.497201 1.457779 2.464776 3.913618 9 H 3.976928 3.467193 2.148574 1.086297 5.594118 10 C 4.212665 2.849814 2.455550 3.702057 3.433034 11 C 3.690108 2.458239 2.859754 4.236298 2.135032 12 H 4.634154 3.472278 2.182678 2.667143 5.003394 13 H 5.301607 3.939289 3.455408 4.597625 4.305924 14 H 4.587913 3.458386 3.946885 5.322525 2.495491 15 S 3.181838 3.193526 2.755763 2.200000 4.965172 16 O 2.200000 2.712185 2.984845 2.793301 4.157216 17 O 4.202238 3.829552 3.188498 2.929534 5.368770 18 H 1.083011 2.149238 3.452866 3.956487 2.459541 19 H 2.708184 2.793322 2.162423 1.087619 4.937586 6 7 8 9 10 6 H 0.000000 7 C 3.460404 0.000000 8 C 4.216517 2.823387 0.000000 9 H 3.714074 4.646646 2.693310 0.000000 10 C 4.924512 2.429537 1.355039 4.042020 0.000000 11 C 4.616378 1.353586 2.437623 4.870584 1.447968 12 H 4.920648 3.913272 1.090015 2.434254 2.134802 13 H 6.007931 3.392588 2.137153 4.756618 1.090329 14 H 5.572810 2.137847 3.398067 5.930267 2.180890 15 S 3.052584 4.315674 3.692166 2.670830 4.641034 16 O 2.171124 3.789440 4.171676 3.634491 4.879333 17 O 4.312581 4.622666 3.568414 3.062634 4.383557 18 H 1.809705 2.708668 4.631771 5.040501 4.860348 19 H 2.106659 4.230523 3.438783 1.802113 4.599183 11 12 13 14 15 11 C 0.000000 12 H 3.437939 0.000000 13 H 2.180544 2.489933 0.000000 14 H 1.088150 4.307187 2.464895 0.000000 15 S 4.912973 3.979071 5.514295 5.898293 0.000000 16 O 4.720760 4.765384 5.874871 5.646393 1.455554 17 O 4.865931 3.677504 5.049750 5.749666 1.431823 18 H 4.051606 5.577067 5.923413 4.773715 3.916556 19 H 4.929832 3.698500 5.550833 6.011785 2.496555 16 17 18 19 16 O 0.000000 17 O 2.602643 0.000000 18 H 2.668500 4.892493 0.000000 19 H 2.751319 3.597484 3.735603 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 0.047674 2.076724 0.465902 2 6 0 -0.797945 1.013010 0.325625 3 6 0 -0.454721 -0.303717 0.853807 4 6 0 0.752861 -0.534876 1.485478 5 1 0 -2.239604 2.120108 -0.884057 6 1 0 0.854218 2.124394 1.188522 7 6 0 -2.008525 1.132634 -0.483457 8 6 0 -1.352204 -1.411552 0.549924 9 1 0 1.005891 -1.527877 1.845985 10 6 0 -2.474685 -1.233376 -0.187924 11 6 0 -2.813995 0.070471 -0.718454 12 1 0 -1.081266 -2.392770 0.939714 13 1 0 -3.148856 -2.061664 -0.407582 14 1 0 -3.722405 0.158848 -1.310950 15 16 0 2.065473 -0.273753 -0.260622 16 8 0 1.780848 1.132463 -0.505942 17 8 0 1.808233 -1.399699 -1.106903 18 1 0 -0.082857 2.996597 -0.090613 19 1 0 1.263901 0.244388 2.046281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6773479 0.8163337 0.6829219 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2662742162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.438967294241E-02 A.U. after 22 cycles NFock= 21 Conv=0.71D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=8.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=4.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=9.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.41D-06 Max=6.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.89D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.46D-07 Max=5.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.47D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.94D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=4.98D-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 -- -1.16193 -1.09929 -1.07164 -1.01853 -0.99337 Alpha occ. eigenvalues -- -0.90624 -0.85046 -0.77674 -0.74541 -0.71193 Alpha occ. eigenvalues -- -0.63564 -0.61302 -0.59410 -0.56217 -0.53948 Alpha occ. eigenvalues -- -0.53429 -0.52979 -0.51468 -0.50970 -0.49878 Alpha occ. eigenvalues -- -0.47943 -0.45643 -0.43700 -0.43303 -0.41904 Alpha occ. eigenvalues -- -0.40296 -0.38141 -0.34411 -0.30758 Alpha virt. eigenvalues -- -0.04386 -0.00181 0.02610 0.02963 0.04762 Alpha virt. eigenvalues -- 0.09057 0.10494 0.13720 0.13963 0.15469 Alpha virt. eigenvalues -- 0.16581 0.17595 0.18373 0.19050 0.20298 Alpha virt. eigenvalues -- 0.20460 0.21014 0.21173 0.21213 0.21986 Alpha virt. eigenvalues -- 0.22145 0.22381 0.22889 0.28608 0.29503 Alpha virt. eigenvalues -- 0.30223 0.30546 0.33741 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16193 -1.09929 -1.07164 -1.01853 -0.99337 1 1 C 1S 0.05297 0.19797 0.04653 -0.32804 0.31940 2 1PX -0.00117 -0.05766 0.02354 0.03948 -0.09103 3 1PY -0.03259 -0.08597 -0.01294 0.08702 -0.03954 4 1PZ 0.00069 -0.00757 0.00170 -0.01553 -0.03692 5 2 C 1S 0.08514 0.39555 -0.01999 -0.27536 0.30095 6 1PX 0.02639 -0.02073 0.04883 -0.16306 -0.04572 7 1PY -0.02150 -0.06569 0.02663 -0.04997 0.18950 8 1PZ 0.00677 -0.00686 0.01413 -0.07800 -0.08541 9 3 C 1S 0.12591 0.39259 -0.03815 -0.27557 -0.30130 10 1PX 0.04093 -0.05246 0.04393 -0.14691 -0.04716 11 1PY 0.00745 0.03056 0.02491 -0.08596 0.18615 12 1PZ -0.01063 -0.04704 0.01734 -0.05546 -0.05968 13 4 C 1S 0.13084 0.17581 0.02303 -0.31220 -0.30210 14 1PX -0.00078 -0.09149 0.01508 0.07785 0.09308 15 1PY 0.01662 0.02817 0.02958 -0.04764 0.03298 16 1PZ -0.05774 -0.04257 0.00082 0.03706 0.03470 17 5 H 1S 0.00895 0.10282 -0.02557 0.03561 0.17602 18 6 H 1S 0.03077 0.07392 0.03824 -0.14459 0.09704 19 7 C 1S 0.03185 0.33107 -0.08915 0.14567 0.37917 20 1PX 0.01309 0.03619 0.01334 -0.12768 0.03485 21 1PY -0.00987 -0.09757 0.03764 -0.11451 0.01697 22 1PZ 0.00854 0.04768 -0.00294 -0.04925 0.01824 23 8 C 1S 0.05108 0.32759 -0.10367 0.14204 -0.36788 24 1PX 0.01776 -0.01812 0.02300 -0.15696 -0.03665 25 1PY 0.02160 0.11082 -0.02199 -0.01475 -0.02110 26 1PZ 0.00039 -0.03732 0.01959 -0.09078 -0.01678 27 9 H 1S 0.04687 0.05611 -0.00339 -0.10859 -0.13936 28 10 C 1S 0.02518 0.30802 -0.12059 0.37021 -0.16432 29 1PX 0.01275 0.07925 -0.02247 0.01008 -0.09285 30 1PY 0.00801 0.08292 -0.02627 0.06749 0.07273 31 1PZ 0.00487 0.02927 -0.00771 -0.00897 -0.07526 32 11 C 1S 0.02164 0.30434 -0.11464 0.36505 0.16827 33 1PX 0.01167 0.10226 -0.02862 0.04198 0.04268 34 1PY 0.00000 0.00055 0.00612 -0.04476 0.13737 35 1PZ 0.00654 0.06360 -0.01975 0.03774 -0.00732 36 12 H 1S 0.01855 0.09884 -0.03272 0.03424 -0.16724 37 13 H 1S 0.00553 0.08892 -0.03893 0.14152 -0.06666 38 14 H 1S 0.00453 0.08699 -0.03650 0.13803 0.06726 39 15 S 1S 0.62345 -0.09706 0.03835 0.04698 -0.00053 40 1PX -0.12744 -0.01534 -0.01452 0.03624 0.02238 41 1PY 0.01185 0.07875 0.44673 0.09441 -0.00092 42 1PZ -0.17607 0.08612 0.10185 -0.06700 -0.05913 43 1D 0 -0.02606 0.00066 -0.03041 -0.01262 -0.00253 44 1D+1 0.01047 -0.00706 -0.00772 0.00643 0.00614 45 1D-1 0.04023 -0.02002 -0.06437 -0.00851 0.00835 46 1D+2 -0.07965 0.01717 -0.01947 -0.02256 -0.00815 47 1D-2 -0.00244 -0.00662 -0.03519 -0.00586 -0.00144 48 16 O 1S 0.39448 0.02217 0.60361 0.19023 0.03659 49 1PX 0.02175 -0.02143 0.03652 0.05462 -0.01491 50 1PY -0.23703 0.01688 -0.17612 -0.07385 0.00755 51 1PZ 0.02383 0.02219 0.05871 -0.02243 -0.00118 52 17 O 1S 0.45541 -0.20219 -0.53293 -0.02408 0.07179 53 1PX 0.02862 -0.02162 -0.03866 0.00887 0.01169 54 1PY 0.22344 -0.06700 -0.10928 0.01159 0.01889 55 1PZ 0.14195 -0.04331 -0.11179 -0.01579 -0.00087 56 18 H 1S 0.01345 0.06630 0.01479 -0.11318 0.14729 57 19 H 1S 0.05671 0.06700 0.02978 -0.13911 -0.09442 6 7 8 9 10 O O O O O Eigenvalues -- -0.90624 -0.85046 -0.77674 -0.74541 -0.71193 1 1 C 1S 0.35975 0.28757 0.14358 0.17281 -0.18475 2 1PX -0.02108 0.08434 0.00440 0.14923 -0.08626 3 1PY -0.00827 0.06031 0.16903 0.10908 -0.10807 4 1PZ -0.00295 0.04376 -0.05322 0.03249 -0.05503 5 2 C 1S 0.11937 -0.18960 -0.20317 -0.18470 0.13382 6 1PX 0.12995 0.17098 -0.12329 0.10419 -0.11203 7 1PY 0.14144 0.16364 0.25620 -0.03215 0.02978 8 1PZ 0.03745 0.05601 -0.14900 0.07206 -0.07233 9 3 C 1S -0.12143 -0.19824 -0.21554 0.16499 -0.11000 10 1PX -0.15541 0.22003 0.02569 -0.03866 0.08644 11 1PY 0.01371 0.01230 -0.29809 -0.14209 0.11537 12 1PZ -0.08289 0.11617 0.07602 0.04414 0.06715 13 4 C 1S -0.33758 0.30761 0.16039 -0.09458 0.23258 14 1PX 0.02368 0.10133 0.09631 -0.18504 0.07014 15 1PY 0.00532 0.02686 -0.13678 -0.03194 0.00656 16 1PZ 0.00538 0.05776 0.07894 -0.01681 0.15116 17 5 H 1S -0.12567 -0.06553 0.25127 -0.02952 0.05857 18 6 H 1S 0.14867 0.19467 0.05988 0.16005 -0.13928 19 7 C 1S -0.30011 -0.17404 0.29120 -0.07139 0.10067 20 1PX 0.14405 -0.13585 -0.05028 -0.18484 0.15816 21 1PY 0.07720 -0.04386 0.17515 -0.07883 0.09185 22 1PZ 0.06812 -0.07853 -0.07770 -0.09773 0.08018 23 8 C 1S 0.28478 -0.18996 0.29947 0.08158 -0.11383 24 1PX -0.15698 -0.12939 0.01985 0.18001 -0.16215 25 1PY -0.05651 -0.08673 -0.18951 0.06248 -0.06848 26 1PZ -0.07959 -0.06474 0.05476 0.10518 -0.07497 27 9 H 1S -0.15205 0.15141 0.17695 -0.05760 0.14671 28 10 C 1S 0.29157 0.28783 -0.09475 -0.17178 0.17017 29 1PX 0.09796 -0.16948 0.15482 0.00285 -0.04412 30 1PY -0.13962 0.03517 -0.14522 0.11229 -0.11872 31 1PZ 0.09635 -0.11516 0.12992 -0.02369 0.00524 32 11 C 1S -0.27503 0.28919 -0.12351 0.19220 -0.16356 33 1PX -0.02161 -0.11185 0.05961 -0.07225 0.06623 34 1PY -0.20373 -0.16539 0.22550 0.08462 -0.07435 35 1PZ 0.03643 -0.03021 -0.02024 -0.06580 0.06206 36 12 H 1S 0.11725 -0.06954 0.25113 0.05272 -0.05418 37 13 H 1S 0.14463 0.18765 -0.05003 -0.12696 0.14991 38 14 H 1S -0.13318 0.18533 -0.06842 0.14859 -0.13299 39 15 S 1S -0.04088 0.04641 0.04235 -0.36838 -0.35859 40 1PX 0.02418 -0.03247 0.00447 -0.00789 -0.02070 41 1PY 0.00676 -0.03210 -0.01394 0.00034 -0.00235 42 1PZ -0.06977 0.09241 0.04086 -0.09778 -0.01048 43 1D 0 -0.00396 0.00793 0.00253 -0.00410 0.00231 44 1D+1 0.00718 -0.00700 -0.00215 0.00612 -0.00112 45 1D-1 0.00791 0.00361 -0.00259 0.01128 0.00081 46 1D+2 -0.00737 0.01153 0.00041 -0.00846 -0.00684 47 1D-2 -0.00224 0.00051 0.00246 -0.00014 0.00133 48 16 O 1S 0.06566 -0.07239 -0.00378 0.37021 0.35167 49 1PX -0.02400 -0.04440 0.00360 -0.06117 -0.02736 50 1PY 0.02683 0.02902 0.00969 0.21516 0.19205 51 1PZ -0.00018 0.05428 0.01282 -0.03509 -0.04948 52 17 O 1S 0.07272 -0.03390 -0.03450 0.35142 0.36412 53 1PX 0.00909 -0.00881 0.00065 -0.02564 -0.03904 54 1PY 0.00874 -0.00642 0.00050 -0.11897 -0.17201 55 1PZ -0.01331 0.02516 0.02171 -0.11767 -0.12312 56 18 H 1S 0.16257 0.14227 0.16860 0.11958 -0.12011 57 19 H 1S -0.13973 0.20420 0.07470 -0.10886 0.17047 11 12 13 14 15 O O O O O Eigenvalues -- -0.63564 -0.61302 -0.59410 -0.56217 -0.53948 1 1 C 1S 0.07131 -0.04663 0.02221 0.03895 -0.02798 2 1PX 0.21172 0.19350 0.18917 -0.06906 0.20342 3 1PY 0.16525 -0.18661 0.30604 0.12932 0.05003 4 1PZ 0.08246 0.21341 -0.01885 0.16372 0.11442 5 2 C 1S -0.09077 -0.03143 -0.21434 -0.01195 0.06559 6 1PX -0.11104 0.18294 -0.10639 -0.11222 -0.13462 7 1PY -0.15312 -0.16238 -0.14236 0.01138 -0.20184 8 1PZ -0.01913 0.16896 -0.05785 0.21419 0.02607 9 3 C 1S -0.10279 -0.02658 0.20048 0.06591 0.03915 10 1PX -0.16201 0.06977 0.16458 -0.13141 -0.20552 11 1PY 0.04008 0.28030 -0.02725 0.07297 0.07317 12 1PZ -0.09177 -0.01560 0.05304 0.23068 -0.07714 13 4 C 1S 0.06877 -0.05592 -0.02379 0.04205 -0.03820 14 1PX 0.25243 0.05423 -0.26533 -0.10586 0.14698 15 1PY 0.03112 0.33164 0.10439 0.13015 -0.09937 16 1PZ 0.14565 -0.02394 -0.21312 0.28573 0.10349 17 5 H 1S -0.18797 0.11265 0.23762 0.04295 0.03410 18 6 H 1S 0.19161 0.17167 0.10578 0.06061 0.15936 19 7 C 1S -0.01058 0.08425 0.17222 0.00735 0.03300 20 1PX 0.01048 -0.24935 -0.01674 -0.08173 0.06872 21 1PY -0.27607 0.00959 0.19738 0.06603 0.06765 22 1PZ 0.08122 -0.15422 -0.07445 0.06553 0.06266 23 8 C 1S -0.00686 0.07704 -0.18180 -0.00342 -0.01312 24 1PX -0.12231 -0.19991 -0.06167 -0.07733 0.10503 25 1PY 0.22369 -0.20435 0.18953 0.06192 -0.01409 26 1PZ -0.12167 -0.07150 -0.10322 0.10333 0.10837 27 9 H 1S 0.08121 -0.21350 -0.16988 -0.01526 0.09794 28 10 C 1S -0.03897 -0.02435 0.18515 0.01245 -0.02076 29 1PX 0.25035 0.14620 -0.09525 -0.05135 -0.19402 30 1PY 0.24707 -0.23872 -0.12461 -0.01168 -0.15840 31 1PZ 0.10007 0.14973 -0.03972 0.08291 -0.05003 32 11 C 1S -0.03548 -0.03251 -0.19040 -0.01686 -0.04009 33 1PX 0.30800 0.00964 0.14990 -0.05993 -0.15068 34 1PY 0.01634 0.31022 -0.02903 0.03068 0.00720 35 1PZ 0.19186 -0.06949 0.09049 0.05433 -0.06532 36 12 H 1S -0.17724 0.10054 -0.24633 -0.02971 0.05180 37 13 H 1S -0.25853 0.02699 0.20515 0.02385 0.17312 38 14 H 1S -0.25134 0.01835 -0.21642 0.00694 0.09613 39 15 S 1S 0.02024 -0.00597 0.00867 0.00531 0.07911 40 1PX 0.00525 -0.05526 -0.05047 0.38835 0.16987 41 1PY -0.02646 0.01373 -0.01156 0.15530 -0.27032 42 1PZ 0.08651 0.07327 -0.01901 -0.24257 0.06696 43 1D 0 0.00314 -0.00155 -0.00036 0.01409 0.00347 44 1D+1 -0.00352 -0.00246 0.00075 -0.01064 -0.01050 45 1D-1 0.01078 0.01602 0.00652 -0.01241 0.05726 46 1D+2 -0.00028 0.00473 0.00922 -0.03136 -0.01442 47 1D-2 0.00103 -0.00797 0.00189 -0.00085 0.02335 48 16 O 1S 0.02217 -0.03325 -0.00959 -0.10254 0.23173 49 1PX -0.01958 -0.07409 -0.03954 0.41951 0.03709 50 1PY 0.06552 0.00425 0.02029 -0.14013 0.41253 51 1PZ 0.08093 0.12006 0.00633 -0.15681 0.03442 52 17 O 1S 0.02203 0.05437 -0.03912 0.04875 -0.20311 53 1PX 0.00336 -0.03528 -0.02453 0.29428 0.23269 54 1PY -0.03059 -0.04030 0.04508 0.04287 0.13825 55 1PZ 0.02859 -0.00752 0.01768 -0.24069 0.33159 56 18 H 1S 0.08013 -0.21100 0.18710 0.04442 -0.03807 57 19 H 1S 0.18324 0.14415 -0.11694 0.14942 0.02650 16 17 18 19 20 O O O O O Eigenvalues -- -0.53429 -0.52979 -0.51468 -0.50970 -0.49878 1 1 C 1S 0.02833 -0.01424 -0.02527 -0.02889 -0.04332 2 1PX -0.07234 -0.12785 -0.02760 -0.17833 0.05297 3 1PY -0.12645 -0.15368 0.30573 0.12691 -0.13095 4 1PZ -0.01177 -0.06938 -0.26998 -0.27822 0.16318 5 2 C 1S 0.00111 -0.04611 0.01766 -0.01544 -0.05351 6 1PX 0.11350 0.21642 -0.08733 0.01639 -0.14220 7 1PY 0.11033 0.11887 -0.20250 0.05721 0.20314 8 1PZ 0.04484 0.07840 -0.08795 -0.09948 -0.00491 9 3 C 1S -0.04502 0.03301 0.02458 0.01340 -0.05252 10 1PX 0.23146 -0.09576 -0.07450 0.19229 -0.00756 11 1PY 0.04280 -0.04308 0.15320 0.02390 -0.14921 12 1PZ 0.16244 -0.03856 -0.05899 0.03688 0.17760 13 4 C 1S 0.04570 0.02774 0.04278 0.01498 -0.02796 14 1PX -0.24539 0.06504 0.12129 -0.07546 -0.05236 15 1PY -0.09409 -0.02636 0.27169 0.33863 0.39128 16 1PZ -0.03778 0.06596 0.14244 -0.15534 0.05139 17 5 H 1S -0.14986 0.26924 -0.06800 -0.07686 0.10200 18 6 H 1S -0.05205 -0.11801 -0.14318 -0.22475 0.10552 19 7 C 1S 0.01045 -0.06017 -0.05500 -0.04948 0.04534 20 1PX -0.11463 -0.12207 0.08767 0.05366 0.09539 21 1PY -0.25818 0.35196 -0.04216 -0.07473 0.18961 22 1PZ -0.00447 -0.18368 0.01801 -0.01365 0.13036 23 8 C 1S -0.05060 0.04250 0.04289 0.03964 0.07186 24 1PX -0.12858 -0.17585 -0.03444 -0.04937 0.11021 25 1PY -0.16765 0.37512 -0.05850 -0.10879 -0.03364 26 1PZ -0.02924 -0.19139 -0.00567 -0.05665 0.20537 27 9 H 1S 0.03427 0.04816 -0.09936 -0.25877 -0.26970 28 10 C 1S 0.02122 0.04404 -0.06260 -0.02464 0.00459 29 1PX 0.07922 0.26400 0.03529 0.12709 -0.11371 30 1PY 0.00570 0.13382 -0.09882 0.07240 0.32663 31 1PZ 0.05342 0.13243 0.03458 0.01259 -0.03004 32 11 C 1S 0.03301 -0.02522 0.01814 0.05273 0.02392 33 1PX 0.25398 -0.17026 -0.16246 0.01486 -0.00830 34 1PY 0.13023 -0.04975 0.05095 -0.02430 -0.29375 35 1PZ 0.12896 -0.10393 -0.14523 -0.04037 0.18565 36 12 H 1S 0.05025 -0.29850 0.04948 0.05981 0.13019 37 13 H 1S -0.03817 -0.19104 0.00037 -0.11842 -0.12966 38 14 H 1S -0.17938 0.12532 0.17300 0.03491 -0.07483 39 15 S 1S -0.03970 -0.00520 -0.07484 0.08972 -0.02387 40 1PX 0.03469 0.01831 -0.19738 0.24700 -0.12440 41 1PY -0.15994 -0.10700 -0.00971 -0.10151 -0.05762 42 1PZ -0.26929 -0.04597 -0.21172 0.23308 -0.03880 43 1D 0 0.03627 0.01271 0.04702 -0.02977 0.01181 44 1D+1 0.00962 0.00175 0.02624 -0.03672 0.01560 45 1D-1 0.01515 0.01063 -0.01307 0.03011 0.03252 46 1D+2 0.02370 0.00609 0.04929 -0.03772 0.01318 47 1D-2 0.01339 0.00624 0.00096 0.00745 0.00326 48 16 O 1S 0.13927 0.09612 0.00346 0.10622 0.03502 49 1PX -0.05937 -0.04216 -0.21317 0.22529 -0.16133 50 1PY 0.20412 0.13425 -0.01556 0.20816 0.07382 51 1PZ -0.32007 -0.10795 -0.29421 0.17663 0.01125 52 17 O 1S -0.24433 -0.10058 -0.10006 0.03226 -0.07521 53 1PX 0.12439 0.06250 -0.16319 0.26702 -0.09439 54 1PY 0.34746 0.11059 0.26407 -0.21142 0.16032 55 1PZ 0.09032 0.09914 -0.08972 0.20674 0.07099 56 18 H 1S -0.05653 -0.05728 0.28724 0.18526 -0.17616 57 19 H 1S -0.13243 0.03965 0.23333 0.08754 0.19829 21 22 23 24 25 O O O O O Eigenvalues -- -0.47943 -0.45643 -0.43700 -0.43303 -0.41904 1 1 C 1S -0.00273 -0.03793 -0.01652 -0.02961 -0.01862 2 1PX -0.18218 0.18598 -0.01802 0.14357 -0.03815 3 1PY 0.13570 0.10202 0.15109 -0.04669 -0.00450 4 1PZ 0.00765 0.20547 -0.05109 -0.22671 -0.12559 5 2 C 1S 0.01853 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0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821911 Mulliken charges: 1 1 C -0.111795 2 C -0.126749 3 C 0.194558 4 C -0.536247 5 H 0.145249 6 H 0.155364 7 C -0.081915 8 C -0.244408 9 H 0.177105 10 C -0.053255 11 C -0.206126 12 H 0.163941 13 H 0.143753 14 H 0.154841 15 S 1.217228 16 O -0.670356 17 O -0.647449 18 H 0.148171 19 H 0.178089 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.191740 2 C -0.126749 3 C 0.194558 4 C -0.181053 7 C 0.063335 8 C -0.080467 10 C 0.090498 11 C -0.051285 15 S 1.217228 16 O -0.670356 17 O -0.647449 APT charges: 1 1 C -0.111795 2 C -0.126749 3 C 0.194558 4 C -0.536247 5 H 0.145249 6 H 0.155364 7 C -0.081915 8 C -0.244408 9 H 0.177105 10 C -0.053255 11 C -0.206126 12 H 0.163941 13 H 0.143753 14 H 0.154841 15 S 1.217228 16 O -0.670356 17 O -0.647449 18 H 0.148171 19 H 0.178089 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.191740 2 C -0.126749 3 C 0.194558 4 C -0.181053 7 C 0.063335 8 C -0.080467 10 C 0.090498 11 C -0.051285 15 S 1.217228 16 O -0.670356 17 O -0.647449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9865 Y= 1.3638 Z= 2.9393 Tot= 3.3871 N-N= 3.412662742162D+02 E-N=-6.111116001654D+02 KE=-3.437338737731D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161927 -0.917896 2 O -1.099286 -1.091775 3 O -1.071635 -0.876417 4 O -1.018529 -1.010703 5 O -0.993369 -1.003929 6 O -0.906243 -0.910672 7 O -0.850458 -0.860667 8 O -0.776739 -0.777867 9 O -0.745410 -0.684278 10 O -0.711932 -0.660656 11 O -0.635636 -0.624154 12 O -0.613020 -0.580936 13 O -0.594099 -0.609370 14 O -0.562168 -0.466089 15 O -0.539478 -0.443949 16 O -0.534294 -0.447979 17 O -0.529793 -0.511366 18 O -0.514677 -0.468629 19 O -0.509698 -0.451791 20 O -0.498781 -0.480647 21 O -0.479431 -0.446970 22 O -0.456434 -0.445275 23 O -0.436998 -0.433647 24 O -0.433029 -0.332825 25 O -0.419038 -0.275595 26 O -0.402957 -0.371693 27 O -0.381413 -0.370193 28 O -0.344112 -0.316909 29 O -0.307584 -0.313816 30 V -0.043864 -0.290288 31 V -0.001807 -0.198434 32 V 0.026105 -0.159004 33 V 0.029628 -0.269156 34 V 0.047618 -0.160759 35 V 0.090572 -0.230760 36 V 0.104939 -0.042640 37 V 0.137202 -0.216161 38 V 0.139625 -0.210502 39 V 0.154690 -0.231686 40 V 0.165809 -0.197928 41 V 0.175954 -0.208104 42 V 0.183731 -0.210712 43 V 0.190497 -0.210027 44 V 0.202978 -0.227134 45 V 0.204595 -0.237196 46 V 0.210142 -0.243829 47 V 0.211727 -0.250967 48 V 0.212133 -0.248734 49 V 0.219857 -0.220287 50 V 0.221448 -0.229548 51 V 0.223807 -0.233533 52 V 0.228885 -0.238279 53 V 0.286075 -0.069205 54 V 0.295032 -0.120611 55 V 0.302230 -0.095893 56 V 0.305459 -0.103499 57 V 0.337405 -0.037738 Total kinetic energy from orbitals=-3.437338737730D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 105.240 4.651 126.304 16.999 1.068 48.474 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 -0.002255490 -0.001433690 0.001348388 2 6 0.000017292 0.000062292 -0.000115686 3 6 -0.000097738 -0.000042973 -0.000049465 4 6 0.003990535 -0.000842441 -0.005034489 5 1 0.000008385 0.000015798 0.000030002 6 1 -0.000003905 0.000024566 -0.000007087 7 6 -0.000009725 -0.000069823 0.000000487 8 6 0.000012891 0.000010440 0.000027081 9 1 0.000004609 0.000017403 -0.000020821 10 6 -0.000071242 -0.000091301 -0.000071900 11 6 -0.000003631 0.000153446 0.000046660 12 1 -0.000015544 0.000009449 -0.000008532 13 1 0.000022189 0.000016029 0.000012695 14 1 0.000018098 -0.000023670 -0.000010211 15 16 -0.003653854 0.001000577 0.005352882 16 8 0.002181130 0.001065181 -0.001370698 17 8 -0.000064235 0.000074712 -0.000139334 18 1 -0.000065275 0.000022237 0.000010916 19 1 -0.000014489 0.000031767 -0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.005352882 RMS 0.001336654 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005807454 RMS 0.000652050 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02022 0.00306 0.00587 0.00835 0.01053 Eigenvalues --- 0.01241 0.01439 0.01595 0.01936 0.02082 Eigenvalues --- 0.02188 0.02317 0.02422 0.02825 0.03011 Eigenvalues --- 0.03054 0.03308 0.04463 0.04689 0.05314 Eigenvalues --- 0.05928 0.06593 0.06963 0.08596 0.10333 Eigenvalues --- 0.10934 0.11057 0.11116 0.11248 0.13865 Eigenvalues --- 0.14793 0.15005 0.16471 0.23883 0.25917 Eigenvalues --- 0.26139 0.26228 0.27137 0.27255 0.27706 Eigenvalues --- 0.28009 0.32010 0.36316 0.39470 0.41627 Eigenvalues --- 0.44182 0.50325 0.59324 0.63102 0.64116 Eigenvalues --- 0.70767 Eigenvectors required to have negative eigenvalues: R3 R10 D1 D2 D19 1 -0.70769 -0.38557 -0.27568 -0.24112 0.20301 R13 D22 A5 A17 D18 1 -0.15786 0.15077 -0.10058 0.09792 0.09137 RFO step: Lambda0=9.403872203D-06 Lambda=-1.73971051D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03401676 RMS(Int)= 0.00083610 Iteration 2 RMS(Cart)= 0.00083770 RMS(Int)= 0.00036851 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00036851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58156 0.00007 0.00000 0.00132 0.00149 2.58305 R2 2.04838 0.00001 0.00000 0.00071 0.00085 2.04923 R3 4.15740 -0.00200 0.00000 -0.13967 -0.13980 4.01760 R4 2.04659 0.00002 0.00000 0.00010 0.00010 2.04669 R5 2.75832 -0.00004 0.00000 0.00316 0.00345 2.76177 R6 2.76083 0.00001 0.00000 -0.00100 -0.00098 2.75985 R7 2.61213 -0.00032 0.00000 -0.01627 -0.01618 2.59595 R8 2.75480 -0.00004 0.00000 0.00568 0.00570 2.76050 R9 2.05280 -0.00001 0.00000 -0.00681 -0.00681 2.04599 R10 4.15740 0.00581 0.00000 0.20049 0.20031 4.35771 R11 2.05530 0.00003 0.00000 -0.00688 -0.00688 2.04842 R12 2.06057 0.00003 0.00000 -0.00003 -0.00003 2.06054 R13 4.10283 -0.00034 0.00000 -0.01813 -0.01807 4.08476 R14 2.55791 -0.00005 0.00000 -0.00068 -0.00070 2.55721 R15 2.56065 -0.00003 0.00000 -0.00237 -0.00239 2.55827 R16 2.05983 0.00000 0.00000 -0.00066 -0.00066 2.05917 R17 2.73626 0.00009 0.00000 0.00203 0.00200 2.73827 R18 2.06042 0.00000 0.00000 -0.00033 -0.00033 2.06010 R19 2.05631 0.00001 0.00000 -0.00047 -0.00047 2.05583 R20 2.75060 -0.00017 0.00000 -0.00858 -0.00882 2.74178 R21 2.70575 -0.00015 0.00000 -0.01032 -0.01032 2.69543 A1 2.16915 -0.00010 0.00000 -0.00298 -0.00320 2.16594 A2 1.67910 0.00048 0.00000 0.01833 0.01861 1.69770 A3 2.13411 0.00002 0.00000 0.00004 -0.00001 2.13410 A4 1.97675 0.00004 0.00000 0.00073 0.00061 1.97736 A5 1.80546 -0.00076 0.00000 -0.04653 -0.04679 1.75866 A6 2.11730 0.00015 0.00000 -0.00391 -0.00360 2.11370 A7 2.10137 -0.00013 0.00000 0.00188 0.00162 2.10298 A8 2.05907 -0.00001 0.00000 0.00110 0.00102 2.06009 A9 2.11957 -0.00022 0.00000 0.00165 0.00187 2.12144 A10 2.05482 0.00004 0.00000 -0.00268 -0.00273 2.05209 A11 2.10136 0.00018 0.00000 0.00144 0.00127 2.10263 A12 2.10367 0.00010 0.00000 0.01562 0.01456 2.11823 A13 1.70994 -0.00068 0.00000 -0.03918 -0.03858 1.67136 A14 2.12504 0.00004 0.00000 0.01811 0.01553 2.14057 A15 1.80588 0.00058 0.00000 0.00238 0.00249 1.80837 A16 1.95453 -0.00004 0.00000 0.00943 0.00820 1.96273 A17 1.61467 -0.00006 0.00000 -0.05420 -0.05388 1.56079 A18 2.04116 0.00001 0.00000 -0.00027 -0.00030 2.04086 A19 2.12348 0.00001 0.00000 0.00045 0.00050 2.12398 A20 2.11852 -0.00002 0.00000 -0.00019 -0.00022 2.11830 A21 2.12184 -0.00002 0.00000 0.00059 0.00064 2.12247 A22 2.04488 -0.00001 0.00000 -0.00235 -0.00238 2.04250 A23 2.11647 0.00003 0.00000 0.00177 0.00175 2.11821 A24 2.10835 0.00000 0.00000 0.00041 0.00042 2.10876 A25 2.12000 0.00003 0.00000 0.00107 0.00107 2.12107 A26 2.05482 -0.00003 0.00000 -0.00148 -0.00148 2.05334 A27 2.09849 -0.00001 0.00000 0.00008 0.00009 2.09858 A28 2.12653 0.00003 0.00000 0.00087 0.00087 2.12740 A29 2.05812 -0.00002 0.00000 -0.00094 -0.00094 2.05718 A30 1.70295 -0.00068 0.00000 -0.02081 -0.02114 1.68181 A31 1.84271 0.00017 0.00000 -0.00509 -0.00463 1.83808 A32 2.24589 0.00028 0.00000 0.02711 0.02703 2.27292 A33 2.08778 0.00055 0.00000 0.02534 0.02480 2.11257 A34 1.97502 0.00031 0.00000 0.01046 0.01090 1.98592 D1 -0.32369 -0.00032 0.00000 -0.03609 -0.03596 -0.35964 D2 2.93221 -0.00030 0.00000 -0.02649 -0.02643 2.90578 D3 0.98615 0.00087 0.00000 0.03979 0.04009 1.02624 D4 -2.04114 0.00088 0.00000 0.04939 0.04962 -1.99152 D5 2.90949 0.00028 0.00000 -0.00449 -0.00434 2.90515 D6 -0.11780 0.00029 0.00000 0.00510 0.00519 -0.11260 D7 -0.68854 0.00004 0.00000 -0.00559 -0.00559 -0.69413 D8 -2.87593 0.00008 0.00000 0.00167 0.00181 -2.87412 D9 -0.02971 0.00026 0.00000 0.00821 0.00829 -0.02141 D10 -3.04099 0.00023 0.00000 0.00455 0.00454 -3.03645 D11 3.00026 0.00024 0.00000 -0.00110 -0.00096 2.99930 D12 -0.01102 0.00020 0.00000 -0.00476 -0.00471 -0.01574 D13 -0.09234 -0.00006 0.00000 -0.00705 -0.00702 -0.09936 D14 3.05780 -0.00014 0.00000 -0.00558 -0.00557 3.05223 D15 -3.12337 -0.00005 0.00000 0.00256 0.00253 -3.12085 D16 0.02677 -0.00013 0.00000 0.00403 0.00397 0.03074 D17 -3.10868 0.00022 0.00000 0.04600 0.04618 -3.06250 D18 -1.17427 0.00050 0.00000 0.02794 0.02792 -1.14635 D19 0.53574 0.00000 0.00000 -0.05812 -0.05857 0.47717 D20 -0.10082 0.00025 0.00000 0.04946 0.04974 -0.05108 D21 1.83358 0.00053 0.00000 0.03139 0.03149 1.86507 D22 -2.73959 0.00003 0.00000 -0.05467 -0.05500 -2.79460 D23 -0.00889 -0.00015 0.00000 0.00262 0.00262 -0.00627 D24 3.13015 -0.00006 0.00000 0.00622 0.00623 3.13638 D25 -3.02160 -0.00015 0.00000 -0.00102 -0.00114 -3.02274 D26 0.11744 -0.00006 0.00000 0.00257 0.00247 0.11991 D27 1.12003 0.00001 0.00000 -0.00569 -0.00511 1.11491 D28 -1.21444 -0.00004 0.00000 -0.02340 -0.02286 -1.23730 D29 -2.99674 0.00005 0.00000 -0.00308 -0.00309 -2.99983 D30 0.95197 0.00001 0.00000 -0.02079 -0.02084 0.93114 D31 -1.01894 0.00008 0.00000 -0.00808 -0.00880 -1.02774 D32 2.92977 0.00003 0.00000 -0.02579 -0.02655 2.90323 D33 -0.02215 0.00000 0.00000 -0.00089 -0.00086 -0.02300 D34 3.12892 0.00004 0.00000 -0.00229 -0.00227 3.12665 D35 3.12837 -0.00009 0.00000 0.00065 0.00065 3.12902 D36 -0.00375 -0.00005 0.00000 -0.00076 -0.00076 -0.00451 D37 0.01441 0.00001 0.00000 0.00054 0.00051 0.01492 D38 -3.13307 0.00005 0.00000 0.00092 0.00092 -3.13215 D39 -3.12452 -0.00008 0.00000 -0.00319 -0.00325 -3.12777 D40 0.01118 -0.00004 0.00000 -0.00282 -0.00284 0.00834 D41 0.00123 0.00007 0.00000 -0.00149 -0.00147 -0.00024 D42 3.13372 0.00003 0.00000 -0.00013 -0.00011 3.13361 D43 -3.13468 0.00003 0.00000 -0.00186 -0.00187 -3.13656 D44 -0.00220 -0.00001 0.00000 -0.00050 -0.00051 -0.00271 D45 -0.25055 0.00008 0.00000 0.00196 0.00227 -0.24828 D46 0.29630 0.00033 0.00000 0.01561 0.01553 0.31182 D47 1.79092 -0.00018 0.00000 -0.01016 -0.01016 1.78076 D48 2.33777 0.00007 0.00000 0.00349 0.00309 2.34086 Item Value Threshold Converged? Maximum Force 0.005807 0.000450 NO RMS Force 0.000652 0.000300 NO Maximum Displacement 0.120856 0.001800 NO RMS Displacement 0.034322 0.001200 NO Predicted change in Energy=-9.442776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066644 2.057271 -0.468797 2 6 0 0.791715 1.002191 -0.333076 3 6 0 0.463650 -0.313116 -0.879171 4 6 0 -0.725678 -0.546680 -1.525740 5 1 0 2.205927 2.107636 0.908877 6 1 0 -0.847808 2.112892 -1.218885 7 6 0 1.989083 1.122685 0.494391 8 6 0 1.370723 -1.417027 -0.575005 9 1 0 -0.997302 -1.538238 -1.865231 10 6 0 2.480989 -1.236120 0.178182 11 6 0 2.800934 0.065643 0.728393 12 1 0 1.114911 -2.394727 -0.982483 13 1 0 3.161636 -2.059054 0.397137 14 1 0 3.700947 0.154944 1.332981 15 16 0 -2.062877 -0.221300 0.324576 16 8 0 -1.731922 1.178034 0.517993 17 8 0 -1.824337 -1.348988 1.164767 18 1 0 0.046256 2.971621 0.100625 19 1 0 -1.272239 0.232685 -2.044268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366892 0.000000 3 C 2.463403 1.461465 0.000000 4 C 2.886523 2.474658 1.373720 0.000000 5 H 2.658026 2.182763 3.477454 4.644035 0.000000 6 H 1.084408 2.169412 2.778641 2.680000 3.721921 7 C 2.455034 1.460448 2.505023 3.773279 1.090389 8 C 3.761390 2.499279 1.460793 2.460954 3.914425 9 H 3.967850 3.464370 2.146537 1.082691 5.590058 10 C 4.213721 2.850451 2.457557 3.696132 3.433698 11 C 3.690915 2.457804 2.861925 4.230017 2.134560 12 H 4.634677 3.473505 2.183556 2.664240 5.003882 13 H 5.302430 3.939665 3.457801 4.593032 4.305411 14 H 4.589117 3.457919 3.948770 5.315973 2.495587 15 S 3.131496 3.174607 2.800139 2.306002 4.897758 16 O 2.126020 2.669079 2.999356 2.857274 4.064924 17 O 4.166607 3.822996 3.238147 3.014892 5.315709 18 H 1.083063 2.149991 3.453074 3.952138 2.462503 19 H 2.695307 2.789305 2.160709 1.083979 4.932965 6 7 8 9 10 6 H 0.000000 7 C 3.458868 0.000000 8 C 4.218624 2.824202 0.000000 9 H 3.710911 4.644009 2.699429 0.000000 10 C 4.924283 2.430211 1.353776 4.045408 0.000000 11 C 4.614806 1.353218 2.437757 4.870926 1.449028 12 H 4.922071 3.913761 1.089667 2.444231 2.134404 13 H 6.007687 3.392316 2.136499 4.763017 1.090157 14 H 5.571063 2.137811 3.397271 5.930343 2.181036 15 S 3.050756 4.272412 3.745479 2.768579 4.658112 16 O 2.161564 3.721491 4.189915 3.687487 4.867467 17 O 4.315091 4.593554 3.638659 3.146536 4.418362 18 H 1.810490 2.710755 4.633673 5.029159 4.861999 19 H 2.096801 4.227659 3.444638 1.801059 4.602542 11 12 13 14 15 11 C 0.000000 12 H 3.438486 0.000000 13 H 2.180406 2.491006 0.000000 14 H 1.087899 4.306945 2.463422 0.000000 15 S 4.888973 4.065775 5.538785 5.863455 0.000000 16 O 4.672094 4.808379 5.868582 5.588111 1.450888 17 O 4.856411 3.787272 5.094446 5.728775 1.426360 18 H 4.053030 5.577889 5.924627 4.775891 3.833189 19 H 4.930141 3.705289 5.556237 6.012024 2.538234 16 17 18 19 16 O 0.000000 17 O 2.610114 0.000000 18 H 2.559896 4.826922 0.000000 19 H 2.769508 3.620001 3.720318 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 0.111346 2.035744 0.510297 2 6 0 -0.769798 1.003662 0.346628 3 6 0 -0.481705 -0.326645 0.878759 4 6 0 0.691615 -0.597797 1.539746 5 1 0 -2.137913 2.160065 -0.900548 6 1 0 0.881986 2.062068 1.272768 7 6 0 -1.951074 1.164500 -0.496952 8 6 0 -1.410118 -1.404020 0.545251 9 1 0 0.934207 -1.600244 1.869092 10 6 0 -2.504027 -1.185928 -0.221892 11 6 0 -2.784264 0.130702 -0.758210 12 1 0 -1.184047 -2.393180 0.942530 13 1 0 -3.200701 -1.989081 -0.462789 14 1 0 -3.672479 0.250086 -1.374932 15 16 0 2.064512 -0.279048 -0.285411 16 8 0 1.770113 1.130416 -0.463785 17 8 0 1.812037 -1.388856 -1.145111 18 1 0 0.029105 2.960385 -0.047646 19 1 0 1.248608 0.160871 2.077512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6592310 0.8126101 0.6882652 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1143668633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.010752 0.003801 0.008189 Ang= -1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.537481740264E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000323479 0.000011126 0.000085999 2 6 0.000307955 -0.000291149 -0.000110605 3 6 0.001037176 0.000235762 0.000675158 4 6 -0.000037728 -0.000361591 -0.001247726 5 1 0.000004037 0.000000683 -0.000003859 6 1 0.000045544 0.000023650 -0.000037107 7 6 -0.000136774 0.000028199 -0.000058712 8 6 -0.000174961 0.000130166 -0.000134021 9 1 0.000108900 -0.000269624 -0.000307649 10 6 0.000120930 0.000074500 0.000094798 11 6 0.000032972 -0.000119700 -0.000001506 12 1 0.000002315 -0.000002945 -0.000007875 13 1 -0.000000765 0.000001903 0.000002876 14 1 -0.000000147 -0.000001946 -0.000002868 15 16 -0.000916058 0.000095589 0.001040076 16 8 0.000052411 0.000466440 0.000067103 17 8 -0.000035217 -0.000250586 0.000142990 18 1 0.000082299 0.000080299 -0.000033556 19 1 -0.000169412 0.000149223 -0.000163517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247726 RMS 0.000330548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001431837 RMS 0.000201453 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.02013 0.00308 0.00587 0.00835 0.01053 Eigenvalues --- 0.01240 0.01413 0.01584 0.01926 0.02077 Eigenvalues --- 0.02187 0.02316 0.02424 0.02825 0.03011 Eigenvalues --- 0.03053 0.03309 0.04460 0.04665 0.05310 Eigenvalues --- 0.05922 0.06587 0.06857 0.08576 0.10332 Eigenvalues --- 0.10934 0.11051 0.11115 0.11237 0.13863 Eigenvalues --- 0.14793 0.15004 0.16470 0.23868 0.25917 Eigenvalues --- 0.26138 0.26228 0.27134 0.27253 0.27704 Eigenvalues --- 0.28009 0.31994 0.36293 0.39468 0.41625 Eigenvalues --- 0.44177 0.50318 0.59296 0.63085 0.64113 Eigenvalues --- 0.70764 Eigenvectors required to have negative eigenvalues: R3 R10 D1 D2 D19 1 -0.69340 -0.40818 -0.27075 -0.23766 0.21423 D22 R13 A17 A5 R20 1 0.16135 -0.15646 0.10393 -0.09529 0.09017 RFO step: Lambda0=8.465240071D-06 Lambda=-6.70890021D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00846027 RMS(Int)= 0.00004165 Iteration 2 RMS(Cart)= 0.00004390 RMS(Int)= 0.00001287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58305 0.00031 0.00000 0.00229 0.00230 2.58535 R2 2.04923 0.00001 0.00000 0.00019 0.00021 2.04945 R3 4.01760 0.00009 0.00000 -0.03727 -0.03727 3.98033 R4 2.04669 0.00006 0.00000 0.00028 0.00028 2.04698 R5 2.76177 -0.00017 0.00000 -0.00165 -0.00164 2.76013 R6 2.75985 -0.00008 0.00000 -0.00119 -0.00119 2.75866 R7 2.59595 0.00105 0.00000 0.00087 0.00087 2.59682 R8 2.76050 -0.00015 0.00000 -0.00029 -0.00029 2.76021 R9 2.04599 0.00032 0.00000 -0.00004 -0.00004 2.04595 R10 4.35771 0.00143 0.00000 0.03351 0.03351 4.39122 R11 2.04842 0.00027 0.00000 -0.00039 -0.00039 2.04803 R12 2.06054 0.00000 0.00000 -0.00003 -0.00003 2.06051 R13 4.08476 0.00002 0.00000 -0.00167 -0.00168 4.08309 R14 2.55721 0.00007 0.00000 0.00055 0.00055 2.55776 R15 2.55827 0.00011 0.00000 0.00037 0.00037 2.55864 R16 2.05917 0.00001 0.00000 -0.00011 -0.00011 2.05907 R17 2.73827 -0.00010 0.00000 -0.00059 -0.00059 2.73768 R18 2.06010 0.00000 0.00000 -0.00008 -0.00008 2.06002 R19 2.05583 0.00000 0.00000 -0.00012 -0.00012 2.05571 R20 2.74178 0.00045 0.00000 0.00115 0.00114 2.74292 R21 2.69543 0.00028 0.00000 -0.00088 -0.00088 2.69455 A1 2.16594 0.00001 0.00000 -0.00136 -0.00139 2.16456 A2 1.69770 0.00025 0.00000 0.00523 0.00525 1.70295 A3 2.13410 -0.00004 0.00000 -0.00090 -0.00091 2.13319 A4 1.97736 0.00002 0.00000 0.00101 0.00098 1.97834 A5 1.75866 -0.00010 0.00000 -0.01026 -0.01027 1.74839 A6 2.11370 0.00003 0.00000 -0.00107 -0.00105 2.11265 A7 2.10298 -0.00004 0.00000 0.00019 0.00017 2.10315 A8 2.06009 0.00001 0.00000 0.00059 0.00058 2.06067 A9 2.12144 -0.00005 0.00000 0.00056 0.00057 2.12201 A10 2.05209 0.00004 0.00000 -0.00003 -0.00003 2.05206 A11 2.10263 0.00002 0.00000 -0.00035 -0.00036 2.10227 A12 2.11823 -0.00002 0.00000 0.00004 0.00004 2.11827 A13 1.67136 -0.00008 0.00000 -0.00568 -0.00567 1.66569 A14 2.14057 -0.00001 0.00000 0.00238 0.00233 2.14290 A15 1.80837 0.00027 0.00000 0.00773 0.00772 1.81609 A16 1.96273 -0.00002 0.00000 0.00044 0.00045 1.96318 A17 1.56079 -0.00004 0.00000 -0.00931 -0.00930 1.55149 A18 2.04086 -0.00001 0.00000 0.00042 0.00042 2.04128 A19 2.12398 0.00001 0.00000 -0.00016 -0.00016 2.12382 A20 2.11830 -0.00001 0.00000 -0.00027 -0.00027 2.11803 A21 2.12247 0.00001 0.00000 -0.00011 -0.00011 2.12236 A22 2.04250 0.00000 0.00000 0.00015 0.00015 2.04265 A23 2.11821 0.00000 0.00000 -0.00004 -0.00004 2.11818 A24 2.10876 -0.00004 0.00000 -0.00013 -0.00013 2.10863 A25 2.12107 0.00002 0.00000 -0.00007 -0.00007 2.12100 A26 2.05334 0.00002 0.00000 0.00020 0.00020 2.05354 A27 2.09858 -0.00003 0.00000 -0.00023 -0.00023 2.09835 A28 2.12740 0.00002 0.00000 -0.00007 -0.00007 2.12733 A29 2.05718 0.00001 0.00000 0.00030 0.00030 2.05747 A30 1.68181 -0.00015 0.00000 -0.00346 -0.00347 1.67833 A31 1.83808 0.00012 0.00000 -0.00047 -0.00045 1.83763 A32 2.27292 0.00003 0.00000 0.00417 0.00416 2.27708 A33 2.11257 0.00005 0.00000 0.00511 0.00508 2.11765 A34 1.98592 0.00003 0.00000 0.00082 0.00087 1.98679 D1 -0.35964 -0.00003 0.00000 -0.01395 -0.01394 -0.37359 D2 2.90578 -0.00004 0.00000 -0.01112 -0.01112 2.89466 D3 1.02624 0.00010 0.00000 0.00844 0.00845 1.03470 D4 -1.99152 0.00009 0.00000 0.01127 0.01128 -1.98024 D5 2.90515 0.00014 0.00000 -0.00079 -0.00079 2.90437 D6 -0.11260 0.00013 0.00000 0.00203 0.00204 -0.11057 D7 -0.69413 0.00001 0.00000 -0.00353 -0.00355 -0.69768 D8 -2.87412 0.00001 0.00000 -0.00130 -0.00129 -2.87542 D9 -0.02141 0.00006 0.00000 0.00002 0.00002 -0.02139 D10 -3.03645 0.00000 0.00000 -0.00160 -0.00161 -3.03806 D11 2.99930 0.00006 0.00000 -0.00276 -0.00276 2.99654 D12 -0.01574 0.00001 0.00000 -0.00439 -0.00439 -0.02012 D13 -0.09936 0.00000 0.00000 -0.00040 -0.00040 -0.09976 D14 3.05223 -0.00001 0.00000 0.00028 0.00028 3.05251 D15 -3.12085 -0.00001 0.00000 0.00245 0.00245 -3.11839 D16 0.03074 -0.00002 0.00000 0.00314 0.00314 0.03387 D17 -3.06250 -0.00016 0.00000 0.00325 0.00324 -3.05926 D18 -1.14635 0.00010 0.00000 0.00877 0.00877 -1.13758 D19 0.47717 0.00000 0.00000 -0.00571 -0.00572 0.47145 D20 -0.05108 -0.00011 0.00000 0.00494 0.00494 -0.04614 D21 1.86507 0.00016 0.00000 0.01047 0.01047 1.87554 D22 -2.79460 0.00006 0.00000 -0.00401 -0.00402 -2.79862 D23 -0.00627 0.00000 0.00000 0.00304 0.00304 -0.00323 D24 3.13638 0.00001 0.00000 0.00347 0.00347 3.13985 D25 -3.02274 -0.00004 0.00000 0.00136 0.00136 -3.02138 D26 0.11991 -0.00003 0.00000 0.00179 0.00179 0.12170 D27 1.11491 -0.00007 0.00000 -0.00433 -0.00432 1.11060 D28 -1.23730 -0.00009 0.00000 -0.00709 -0.00707 -1.24437 D29 -2.99983 -0.00004 0.00000 -0.00413 -0.00413 -3.00396 D30 0.93114 -0.00005 0.00000 -0.00688 -0.00688 0.92425 D31 -1.02774 -0.00005 0.00000 -0.00537 -0.00540 -1.03315 D32 2.90323 -0.00006 0.00000 -0.00813 -0.00816 2.89507 D33 -0.02300 0.00001 0.00000 -0.00027 -0.00027 -0.02327 D34 3.12665 0.00001 0.00000 -0.00065 -0.00065 3.12601 D35 3.12902 0.00000 0.00000 0.00044 0.00044 3.12946 D36 -0.00451 0.00000 0.00000 0.00006 0.00006 -0.00445 D37 0.01492 -0.00001 0.00000 -0.00020 -0.00020 0.01472 D38 -3.13215 0.00000 0.00000 -0.00011 -0.00011 -3.13226 D39 -3.12777 -0.00002 0.00000 -0.00065 -0.00065 -3.12842 D40 0.00834 -0.00001 0.00000 -0.00056 -0.00056 0.00778 D41 -0.00024 0.00000 0.00000 -0.00126 -0.00126 -0.00150 D42 3.13361 0.00001 0.00000 -0.00090 -0.00090 3.13271 D43 -3.13656 -0.00001 0.00000 -0.00135 -0.00135 -3.13790 D44 -0.00271 0.00000 0.00000 -0.00099 -0.00099 -0.00369 D45 -0.24828 -0.00005 0.00000 0.00295 0.00297 -0.24530 D46 0.31182 -0.00005 0.00000 0.00532 0.00529 0.31711 D47 1.78076 -0.00001 0.00000 0.00109 0.00111 1.78187 D48 2.34086 -0.00001 0.00000 0.00346 0.00342 2.34428 Item Value Threshold Converged? Maximum Force 0.001432 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.026032 0.001800 NO RMS Displacement 0.008467 0.001200 NO Predicted change in Energy=-2.943469D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071736 2.052361 -0.468452 2 6 0 0.790321 0.998636 -0.333401 3 6 0 0.465487 -0.315435 -0.882081 4 6 0 -0.723070 -0.550884 -1.530360 5 1 0 2.197333 2.103972 0.916270 6 1 0 -0.843943 2.111108 -1.227682 7 6 0 1.984215 1.119886 0.497855 8 6 0 1.375576 -1.417559 -0.581204 9 1 0 -0.993278 -1.543011 -1.869242 10 6 0 2.484180 -1.236086 0.174646 11 6 0 2.798789 0.064257 0.730441 12 1 0 1.123963 -2.394261 -0.993507 13 1 0 3.167104 -2.057693 0.391279 14 1 0 3.696917 0.154270 1.337605 15 16 0 -2.063779 -0.207524 0.336279 16 8 0 -1.720230 1.190739 0.519762 17 8 0 -1.832839 -1.335325 1.177650 18 1 0 0.038329 2.965621 0.103557 19 1 0 -1.275375 0.227281 -2.044147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368108 0.000000 3 C 2.462956 1.460598 0.000000 4 C 2.885961 2.474686 1.374180 0.000000 5 H 2.658720 2.182459 3.476619 4.643598 0.000000 6 H 1.084521 2.169828 2.778877 2.681870 3.721013 7 C 2.455645 1.459819 2.504177 3.772866 1.090374 8 C 3.761352 2.498384 1.460639 2.460963 3.913935 9 H 3.967134 3.464101 2.146958 1.082668 5.589235 10 C 4.214281 2.849781 2.457517 3.696349 3.433405 11 C 3.691858 2.457390 2.861588 4.230025 2.134647 12 H 4.634418 3.472579 2.183467 2.664166 5.003346 13 H 5.302997 3.938960 3.457693 4.593107 4.305290 14 H 4.589917 3.457386 3.948388 5.315896 2.495519 15 S 3.118157 3.170044 2.809490 2.323734 4.882261 16 O 2.106298 2.658506 3.001846 2.868898 4.042092 17 O 4.157830 3.822514 3.250380 3.029893 5.304655 18 H 1.083213 2.150687 3.452429 3.951609 2.462567 19 H 2.694899 2.790831 2.162300 1.083770 4.934140 6 7 8 9 10 6 H 0.000000 7 C 3.458103 0.000000 8 C 4.218494 2.823727 0.000000 9 H 3.713016 4.643235 2.699305 0.000000 10 C 4.924087 2.430027 1.353973 4.045292 0.000000 11 C 4.614471 1.353506 2.437565 4.870465 1.448716 12 H 4.921976 3.913237 1.089611 2.444227 2.134512 13 H 6.007366 3.392285 2.136602 4.762734 1.090117 14 H 5.570398 2.137977 3.397219 5.929803 2.180894 15 S 3.051234 4.263142 3.759670 2.791742 4.665618 16 O 2.160676 3.705187 4.195158 3.702592 4.866790 17 O 4.317573 4.589126 3.659816 3.167262 4.433115 18 H 1.811296 2.710845 4.633507 5.028311 4.862261 19 H 2.097988 4.228882 3.445757 1.801139 4.604209 11 12 13 14 15 11 C 0.000000 12 H 3.438219 0.000000 13 H 2.180220 2.491052 0.000000 14 H 1.087835 4.306877 2.463537 0.000000 15 S 4.886082 4.088013 5.548720 5.858257 0.000000 16 O 4.662068 4.819921 5.869826 5.575717 1.451493 17 O 4.859094 3.818107 5.112692 5.729108 1.425894 18 H 4.053521 5.577677 5.925006 4.776174 3.813380 19 H 4.931909 3.705827 5.557700 6.013757 2.545008 16 17 18 19 16 O 0.000000 17 O 2.612756 0.000000 18 H 2.532975 4.811765 0.000000 19 H 2.774847 3.623876 3.719806 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 0.126526 2.024037 0.522980 2 6 0 -0.763815 0.999466 0.351909 3 6 0 -0.488536 -0.333889 0.880808 4 6 0 0.680154 -0.617174 1.545852 5 1 0 -2.113697 2.169993 -0.901411 6 1 0 0.885797 2.045204 1.297089 7 6 0 -1.937812 1.172232 -0.498359 8 6 0 -1.425215 -1.402259 0.542159 9 1 0 0.914343 -1.623192 1.870279 10 6 0 -2.513593 -1.173296 -0.230015 11 6 0 -2.778930 0.146166 -0.766107 12 1 0 -1.210524 -2.393685 0.939943 13 1 0 -3.216481 -1.969750 -0.474890 14 1 0 -3.662466 0.274591 -1.387603 15 16 0 2.065175 -0.279218 -0.289152 16 8 0 1.766863 1.131959 -0.451690 17 8 0 1.816574 -1.383507 -1.156283 18 1 0 0.054395 2.950809 -0.033116 19 1 0 1.245651 0.134199 2.084565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573940 0.8111355 0.6888940 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0723151275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003412 0.000922 0.001882 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540745327811E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110989 0.000033399 0.000041056 2 6 0.000095320 -0.000129736 -0.000011902 3 6 0.000111987 0.000042441 0.000033547 4 6 -0.000003091 -0.000023522 -0.000086211 5 1 0.000000743 -0.000000703 -0.000000086 6 1 0.000017864 -0.000003982 -0.000008549 7 6 -0.000029262 0.000007359 -0.000029463 8 6 -0.000023962 0.000021647 -0.000014835 9 1 0.000060877 -0.000038858 -0.000090924 10 6 0.000012949 0.000012247 0.000012960 11 6 0.000011110 -0.000020747 0.000002310 12 1 -0.000000639 -0.000000695 0.000001001 13 1 -0.000000201 0.000000225 -0.000000309 14 1 -0.000001932 -0.000000138 -0.000000803 15 16 -0.000149210 -0.000057307 0.000139263 16 8 -0.000028120 0.000133885 0.000038881 17 8 -0.000008584 -0.000031948 0.000029618 18 1 0.000051779 0.000049277 -0.000029933 19 1 -0.000006639 0.000007156 -0.000025621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149210 RMS 0.000052403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231122 RMS 0.000036518 Search for a saddle point. Step number 3 out of a maximum of 113 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 --- -0.01945 0.00314 0.00594 0.00836 0.01054 Eigenvalues --- 0.01245 0.01338 0.01566 0.01910 0.02072 Eigenvalues --- 0.02188 0.02316 0.02426 0.02825 0.03008 Eigenvalues --- 0.03050 0.03300 0.04456 0.04632 0.05310 Eigenvalues --- 0.05918 0.06573 0.06746 0.08561 0.10331 Eigenvalues --- 0.10933 0.11047 0.11114 0.11231 0.13862 Eigenvalues --- 0.14793 0.15003 0.16470 0.23858 0.25916 Eigenvalues --- 0.26138 0.26228 0.27133 0.27252 0.27700 Eigenvalues --- 0.28009 0.31963 0.36259 0.39468 0.41618 Eigenvalues --- 0.44173 0.50311 0.59292 0.63064 0.64109 Eigenvalues --- 0.70763 Eigenvectors required to have negative eigenvalues: R3 R10 D1 D2 D19 1 -0.67707 -0.42920 -0.26538 -0.23487 0.22421 D22 R13 A17 R20 A5 1 0.16965 -0.15975 0.11235 0.09222 -0.08788 RFO step: Lambda0=3.949938895D-07 Lambda=-1.87197126D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131321 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58535 0.00011 0.00000 0.00062 0.00062 2.58597 R2 2.04945 -0.00001 0.00000 0.00001 0.00001 2.04946 R3 3.98033 0.00005 0.00000 -0.00623 -0.00623 3.97409 R4 2.04698 0.00003 0.00000 0.00012 0.00012 2.04710 R5 2.76013 -0.00005 0.00000 -0.00050 -0.00050 2.75963 R6 2.75866 -0.00003 0.00000 -0.00030 -0.00030 2.75836 R7 2.59682 0.00008 0.00000 0.00021 0.00021 2.59704 R8 2.76021 -0.00002 0.00000 -0.00011 -0.00011 2.76010 R9 2.04595 0.00005 0.00000 0.00007 0.00007 2.04601 R10 4.39122 0.00023 0.00000 0.00387 0.00387 4.39509 R11 2.04803 0.00002 0.00000 -0.00007 -0.00007 2.04796 R12 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R13 4.08309 0.00000 0.00000 -0.00170 -0.00170 4.08139 R14 2.55776 0.00001 0.00000 0.00014 0.00014 2.55789 R15 2.55864 0.00001 0.00000 0.00010 0.00010 2.55874 R16 2.05907 0.00000 0.00000 -0.00002 -0.00002 2.05905 R17 2.73768 -0.00002 0.00000 -0.00015 -0.00015 2.73753 R18 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R19 2.05571 0.00000 0.00000 -0.00003 -0.00003 2.05568 R20 2.74292 0.00014 0.00000 0.00061 0.00061 2.74353 R21 2.69455 0.00004 0.00000 -0.00004 -0.00004 2.69451 A1 2.16456 -0.00001 0.00000 -0.00039 -0.00039 2.16417 A2 1.70295 0.00006 0.00000 0.00132 0.00132 1.70428 A3 2.13319 0.00000 0.00000 -0.00026 -0.00026 2.13293 A4 1.97834 0.00001 0.00000 0.00026 0.00025 1.97860 A5 1.74839 0.00001 0.00000 -0.00024 -0.00024 1.74815 A6 2.11265 0.00000 0.00000 -0.00021 -0.00021 2.11243 A7 2.10315 -0.00001 0.00000 0.00002 0.00002 2.10318 A8 2.06067 0.00001 0.00000 0.00019 0.00019 2.06086 A9 2.12201 0.00000 0.00000 0.00006 0.00006 2.12207 A10 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05206 A11 2.10227 0.00000 0.00000 -0.00003 -0.00003 2.10224 A12 2.11827 -0.00003 0.00000 -0.00037 -0.00037 2.11790 A13 1.66569 0.00003 0.00000 -0.00041 -0.00041 1.66528 A14 2.14290 0.00000 0.00000 0.00028 0.00028 2.14317 A15 1.81609 0.00007 0.00000 0.00249 0.00249 1.81858 A16 1.96318 0.00000 0.00000 -0.00019 -0.00019 1.96300 A17 1.55149 -0.00002 0.00000 -0.00122 -0.00122 1.55027 A18 2.04128 0.00000 0.00000 0.00013 0.00013 2.04141 A19 2.12382 0.00000 0.00000 -0.00005 -0.00005 2.12377 A20 2.11803 0.00000 0.00000 -0.00007 -0.00007 2.11796 A21 2.12236 0.00000 0.00000 -0.00004 -0.00004 2.12233 A22 2.04265 0.00000 0.00000 0.00007 0.00007 2.04271 A23 2.11818 0.00000 0.00000 -0.00003 -0.00003 2.11815 A24 2.10863 -0.00001 0.00000 -0.00002 -0.00002 2.10862 A25 2.12100 0.00000 0.00000 -0.00004 -0.00004 2.12096 A26 2.05354 0.00000 0.00000 0.00005 0.00005 2.05359 A27 2.09835 -0.00001 0.00000 -0.00008 -0.00008 2.09827 A28 2.12733 0.00001 0.00000 -0.00001 -0.00001 2.12732 A29 2.05747 0.00001 0.00000 0.00009 0.00009 2.05757 A30 1.67833 -0.00002 0.00000 -0.00049 -0.00049 1.67784 A31 1.83763 0.00002 0.00000 0.00023 0.00023 1.83786 A32 2.27708 0.00000 0.00000 0.00011 0.00011 2.27720 A33 2.11765 -0.00002 0.00000 0.00059 0.00059 2.11824 A34 1.98679 -0.00001 0.00000 0.00017 0.00017 1.98696 D1 -0.37359 0.00000 0.00000 -0.00236 -0.00236 -0.37595 D2 2.89466 -0.00002 0.00000 -0.00236 -0.00236 2.89230 D3 1.03470 0.00001 0.00000 0.00080 0.00080 1.03550 D4 -1.98024 0.00000 0.00000 0.00080 0.00080 -1.97944 D5 2.90437 0.00006 0.00000 0.00135 0.00135 2.90572 D6 -0.11057 0.00005 0.00000 0.00135 0.00135 -0.10922 D7 -0.69768 0.00003 0.00000 0.00024 0.00024 -0.69744 D8 -2.87542 0.00001 0.00000 0.00017 0.00017 -2.87524 D9 -0.02139 0.00001 0.00000 -0.00005 -0.00005 -0.02144 D10 -3.03806 0.00000 0.00000 -0.00030 -0.00030 -3.03835 D11 2.99654 0.00002 0.00000 -0.00006 -0.00006 2.99649 D12 -0.02012 0.00001 0.00000 -0.00031 -0.00031 -0.02043 D13 -0.09976 0.00001 0.00000 0.00019 0.00019 -0.09956 D14 3.05251 0.00000 0.00000 0.00024 0.00024 3.05274 D15 -3.11839 -0.00001 0.00000 0.00022 0.00022 -3.11817 D16 0.03387 -0.00001 0.00000 0.00026 0.00026 0.03414 D17 -3.05926 -0.00007 0.00000 -0.00106 -0.00106 -3.06032 D18 -1.13758 0.00002 0.00000 0.00156 0.00156 -1.13602 D19 0.47145 0.00002 0.00000 -0.00013 -0.00013 0.47132 D20 -0.04614 -0.00006 0.00000 -0.00080 -0.00080 -0.04694 D21 1.87554 0.00003 0.00000 0.00182 0.00182 1.87736 D22 -2.79862 0.00003 0.00000 0.00013 0.00013 -2.79848 D23 -0.00323 0.00000 0.00000 0.00019 0.00019 -0.00305 D24 3.13985 0.00000 0.00000 0.00018 0.00018 3.14003 D25 -3.02138 -0.00001 0.00000 -0.00007 -0.00007 -3.02145 D26 0.12170 -0.00001 0.00000 -0.00007 -0.00007 0.12163 D27 1.11060 -0.00001 0.00000 -0.00040 -0.00040 1.11020 D28 -1.24437 0.00000 0.00000 -0.00038 -0.00038 -1.24476 D29 -3.00396 -0.00001 0.00000 -0.00023 -0.00023 -3.00419 D30 0.92425 -0.00001 0.00000 -0.00022 -0.00022 0.92403 D31 -1.03315 -0.00001 0.00000 -0.00054 -0.00054 -1.03368 D32 2.89507 -0.00001 0.00000 -0.00052 -0.00052 2.89455 D33 -0.02327 0.00000 0.00000 -0.00008 -0.00008 -0.02335 D34 3.12601 0.00000 0.00000 -0.00008 -0.00008 3.12592 D35 3.12946 0.00000 0.00000 -0.00004 -0.00004 3.12942 D36 -0.00445 0.00000 0.00000 -0.00004 -0.00004 -0.00449 D37 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D38 -3.13226 0.00000 0.00000 0.00000 0.00000 -3.13226 D39 -3.12842 -0.00001 0.00000 0.00000 0.00000 -3.12842 D40 0.00778 0.00000 0.00000 0.00001 0.00001 0.00779 D41 -0.00150 0.00000 0.00000 -0.00005 -0.00005 -0.00156 D42 3.13271 0.00000 0.00000 -0.00005 -0.00005 3.13266 D43 -3.13790 0.00000 0.00000 -0.00006 -0.00006 -3.13796 D44 -0.00369 0.00000 0.00000 -0.00005 -0.00005 -0.00375 D45 -0.24530 0.00000 0.00000 -0.00012 -0.00012 -0.24542 D46 0.31711 -0.00001 0.00000 0.00043 0.00043 0.31754 D47 1.78187 0.00001 0.00000 -0.00022 -0.00022 1.78165 D48 2.34428 0.00000 0.00000 0.00033 0.00033 2.34461 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.004913 0.001800 NO RMS Displacement 0.001313 0.001200 NO Predicted change in Energy=-7.384921D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072837 2.051417 -0.467783 2 6 0 0.789958 0.997842 -0.332935 3 6 0 0.465670 -0.315867 -0.882103 4 6 0 -0.722852 -0.551555 -1.530598 5 1 0 2.196138 2.103342 0.917418 6 1 0 -0.843490 2.110592 -1.228567 7 6 0 1.983557 1.119389 0.498422 8 6 0 1.376278 -1.417683 -0.581946 9 1 0 -0.991862 -1.543654 -1.870630 10 6 0 2.484859 -1.236067 0.173997 11 6 0 2.798776 0.064053 0.730498 12 1 0 1.125186 -2.394280 -0.994792 13 1 0 3.168196 -2.057467 0.390098 14 1 0 3.696820 0.154284 1.337726 15 16 0 -2.064459 -0.205523 0.337455 16 8 0 -1.719368 1.192898 0.519377 17 8 0 -1.834540 -1.332725 1.179875 18 1 0 0.037629 2.964964 0.103812 19 1 0 -1.275695 0.226392 -2.044058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368436 0.000000 3 C 2.462861 1.460335 0.000000 4 C 2.885751 2.474595 1.374292 0.000000 5 H 2.658895 2.182397 3.476401 4.643464 0.000000 6 H 1.084528 2.169913 2.778784 2.681940 3.720839 7 C 2.455806 1.459660 2.503955 3.772748 1.090372 8 C 3.761332 2.498107 1.460582 2.460988 3.913806 9 H 3.967004 3.463898 2.146869 1.082704 5.589019 10 C 4.214409 2.849565 2.457487 3.696432 3.433320 11 C 3.692107 2.457276 2.861504 4.230058 2.134669 12 H 4.634352 3.472308 2.183452 2.664200 5.003208 13 H 5.303129 3.938744 3.457645 4.593157 4.305264 14 H 4.590129 3.457245 3.948292 5.315918 2.495503 15 S 3.115886 3.169417 2.810881 2.325784 4.880563 16 O 2.103000 2.657292 3.002484 2.870289 4.039621 17 O 4.155814 3.822058 3.252187 3.031953 5.303000 18 H 1.083278 2.150887 3.452405 3.951650 2.462419 19 H 2.694852 2.791057 2.162530 1.083734 4.934258 6 7 8 9 10 6 H 0.000000 7 C 3.457914 0.000000 8 C 4.218318 2.823600 0.000000 9 H 3.713189 4.642987 2.699011 0.000000 10 C 4.923943 2.429965 1.354026 4.045083 0.000000 11 C 4.614365 1.353579 2.437530 4.870269 1.448638 12 H 4.921809 3.913101 1.089601 2.443879 2.134534 13 H 6.007197 3.392273 2.136624 4.762454 1.090113 14 H 5.570226 2.138020 3.397224 5.929610 2.180869 15 S 3.050832 4.262362 3.762088 2.795836 4.667444 16 O 2.159776 3.703714 4.196555 3.705417 4.867719 17 O 4.317314 4.588584 3.663412 3.171778 4.436027 18 H 1.811507 2.710811 4.633556 5.028510 4.862358 19 H 2.098103 4.228992 3.445826 1.801028 4.604381 11 12 13 14 15 11 C 0.000000 12 H 3.438158 0.000000 13 H 2.180181 2.491035 0.000000 14 H 1.087819 4.306869 2.463592 0.000000 15 S 4.886534 4.091378 5.550959 5.858526 0.000000 16 O 4.661812 4.822037 5.871104 5.575258 1.451814 17 O 4.860098 3.823095 5.116284 5.729926 1.425875 18 H 4.053634 5.577742 5.925134 4.776206 3.811213 19 H 4.932122 3.705821 5.557813 6.013948 2.545644 16 17 18 19 16 O 0.000000 17 O 2.613100 0.000000 18 H 2.529813 4.809684 0.000000 19 H 2.775281 3.624486 3.719939 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 0.129139 2.021950 0.524578 2 6 0 -0.762865 0.998576 0.352379 3 6 0 -0.489650 -0.335167 0.880643 4 6 0 0.678438 -0.620450 1.546122 5 1 0 -2.110232 2.171731 -0.901082 6 1 0 0.886538 2.042104 1.300556 7 6 0 -1.936031 1.173564 -0.498308 8 6 0 -1.427753 -1.401999 0.541331 9 1 0 0.910292 -1.626953 1.870843 10 6 0 -2.515555 -1.171116 -0.231174 11 6 0 -2.778683 0.148870 -0.766852 12 1 0 -1.214722 -2.393891 0.938821 13 1 0 -3.219533 -1.966447 -0.476551 14 1 0 -3.661740 0.278949 -1.388656 15 16 0 2.065561 -0.279475 -0.289333 16 8 0 1.767127 1.132317 -0.449153 17 8 0 1.817305 -1.382131 -1.158607 18 1 0 0.057746 2.949598 -0.030277 19 1 0 1.244979 0.129644 2.085445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575690 0.8107450 0.6888450 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0623781713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000614 0.000143 0.000322 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824613915E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010754 0.000003225 0.000008085 2 6 0.000005963 -0.000015186 0.000004999 3 6 0.000000046 0.000001860 -0.000007095 4 6 -0.000008918 0.000002516 0.000006969 5 1 -0.000000001 -0.000000164 -0.000000165 6 1 -0.000000899 0.000002179 -0.000006993 7 6 -0.000002279 0.000000823 -0.000003804 8 6 -0.000000446 0.000000319 0.000000927 9 1 0.000009032 -0.000000935 -0.000007666 10 6 0.000000145 0.000001470 0.000000073 11 6 0.000000583 -0.000001979 0.000000004 12 1 -0.000000313 0.000000039 0.000000658 13 1 -0.000000121 0.000000070 0.000000057 14 1 -0.000000252 -0.000000052 -0.000000173 15 16 0.000000243 -0.000011070 -0.000001808 16 8 0.000001365 0.000015668 0.000004281 17 8 -0.000000278 0.000000856 0.000002492 18 1 0.000002696 0.000002344 -0.000002044 19 1 0.000004185 -0.000001984 0.000001205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015668 RMS 0.000004837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012931 RMS 0.000002750 Search for a saddle point. Step number 4 out of a maximum of 113 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 --- -0.01916 0.00319 0.00598 0.00836 0.01053 Eigenvalues --- 0.01236 0.01368 0.01558 0.01898 0.02067 Eigenvalues --- 0.02186 0.02316 0.02420 0.02823 0.02993 Eigenvalues --- 0.03043 0.03286 0.04450 0.04628 0.05305 Eigenvalues --- 0.05899 0.06557 0.06693 0.08559 0.10331 Eigenvalues --- 0.10933 0.11047 0.11114 0.11231 0.13862 Eigenvalues --- 0.14793 0.15003 0.16470 0.23857 0.25915 Eigenvalues --- 0.26137 0.26228 0.27133 0.27252 0.27699 Eigenvalues --- 0.28009 0.31947 0.36241 0.39468 0.41613 Eigenvalues --- 0.44171 0.50308 0.59293 0.63054 0.64108 Eigenvalues --- 0.70763 Eigenvectors required to have negative eigenvalues: R3 R10 D1 D2 D19 1 0.68249 0.41896 0.26639 0.23846 -0.22175 D22 R13 A17 R20 A15 1 -0.16633 0.15996 -0.11022 -0.09410 -0.08954 RFO step: Lambda0=1.579246981D-09 Lambda=-1.03340066D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009720 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58597 0.00001 0.00000 0.00001 0.00001 2.58598 R2 2.04946 0.00000 0.00000 0.00002 0.00002 2.04948 R3 3.97409 0.00000 0.00000 0.00009 0.00009 3.97418 R4 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R5 2.75963 0.00000 0.00000 0.00001 0.00001 2.75964 R6 2.75836 0.00000 0.00000 0.00000 0.00000 2.75835 R7 2.59704 -0.00001 0.00000 -0.00004 -0.00004 2.59700 R8 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R9 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R10 4.39509 0.00000 0.00000 0.00030 0.00030 4.39540 R11 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04794 R12 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R13 4.08139 0.00000 0.00000 0.00020 0.00020 4.08159 R14 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R15 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R16 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R17 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R18 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R19 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R20 2.74353 0.00001 0.00000 0.00001 0.00001 2.74354 R21 2.69451 0.00000 0.00000 -0.00001 -0.00001 2.69450 A1 2.16417 0.00000 0.00000 -0.00001 -0.00001 2.16415 A2 1.70428 0.00000 0.00000 -0.00001 -0.00001 1.70427 A3 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A4 1.97860 0.00000 0.00000 0.00000 0.00000 1.97859 A5 1.74815 0.00000 0.00000 0.00005 0.00005 1.74820 A6 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A7 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A8 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A9 2.12207 0.00000 0.00000 0.00001 0.00001 2.12208 A10 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A11 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A12 2.11790 0.00000 0.00000 -0.00003 -0.00003 2.11787 A13 1.66528 0.00000 0.00000 -0.00008 -0.00008 1.66520 A14 2.14317 0.00000 0.00000 0.00002 0.00002 2.14319 A15 1.81858 0.00001 0.00000 0.00021 0.00021 1.81879 A16 1.96300 0.00000 0.00000 0.00001 0.00001 1.96301 A17 1.55027 0.00000 0.00000 -0.00012 -0.00012 1.55016 A18 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A19 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A20 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A21 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A22 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A23 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A24 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A25 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A26 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A27 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A28 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A29 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A30 1.67784 0.00000 0.00000 0.00001 0.00001 1.67785 A31 1.83786 0.00000 0.00000 0.00006 0.00006 1.83793 A32 2.27720 0.00000 0.00000 -0.00001 -0.00001 2.27718 A33 2.11824 0.00000 0.00000 -0.00006 -0.00006 2.11818 A34 1.98696 0.00000 0.00000 -0.00001 -0.00001 1.98696 D1 -0.37595 0.00000 0.00000 0.00005 0.00005 -0.37590 D2 2.89230 0.00000 0.00000 -0.00005 -0.00005 2.89225 D3 1.03550 0.00000 0.00000 0.00012 0.00012 1.03562 D4 -1.97944 0.00000 0.00000 0.00002 0.00002 -1.97942 D5 2.90572 0.00000 0.00000 0.00017 0.00017 2.90589 D6 -0.10922 0.00000 0.00000 0.00008 0.00008 -0.10914 D7 -0.69744 0.00000 0.00000 0.00010 0.00010 -0.69734 D8 -2.87524 0.00000 0.00000 0.00009 0.00009 -2.87515 D9 -0.02144 0.00000 0.00000 -0.00008 -0.00008 -0.02152 D10 -3.03835 0.00000 0.00000 -0.00008 -0.00008 -3.03843 D11 2.99649 0.00000 0.00000 0.00001 0.00001 2.99650 D12 -0.02043 0.00000 0.00000 0.00002 0.00002 -0.02042 D13 -0.09956 0.00000 0.00000 0.00009 0.00009 -0.09947 D14 3.05274 0.00000 0.00000 0.00009 0.00009 3.05283 D15 -3.11817 0.00000 0.00000 -0.00001 -0.00001 -3.11818 D16 0.03414 0.00000 0.00000 -0.00001 -0.00001 0.03413 D17 -3.06032 -0.00001 0.00000 -0.00016 -0.00016 -3.06048 D18 -1.13602 0.00000 0.00000 0.00003 0.00003 -1.13599 D19 0.47132 0.00000 0.00000 -0.00016 -0.00016 0.47116 D20 -0.04694 -0.00001 0.00000 -0.00016 -0.00016 -0.04710 D21 1.87736 0.00000 0.00000 0.00003 0.00003 1.87738 D22 -2.79848 0.00000 0.00000 -0.00017 -0.00017 -2.79865 D23 -0.00305 0.00000 0.00000 -0.00001 -0.00001 -0.00306 D24 3.14003 0.00000 0.00000 -0.00002 -0.00002 3.14001 D25 -3.02145 0.00000 0.00000 -0.00001 -0.00001 -3.02146 D26 0.12163 0.00000 0.00000 -0.00002 -0.00002 0.12161 D27 1.11020 0.00000 0.00000 0.00012 0.00012 1.11032 D28 -1.24476 0.00000 0.00000 0.00011 0.00011 -1.24465 D29 -3.00419 0.00000 0.00000 0.00012 0.00012 -3.00408 D30 0.92403 0.00000 0.00000 0.00010 0.00010 0.92414 D31 -1.03368 0.00000 0.00000 0.00012 0.00012 -1.03357 D32 2.89455 0.00000 0.00000 0.00010 0.00010 2.89465 D33 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.02335 D34 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D35 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D36 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D37 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D38 -3.13226 0.00000 0.00000 -0.00001 -0.00001 -3.13227 D39 -3.12842 0.00000 0.00000 0.00001 0.00001 -3.12841 D40 0.00779 0.00000 0.00000 0.00001 0.00001 0.00779 D41 -0.00156 0.00000 0.00000 0.00001 0.00001 -0.00155 D42 3.13266 0.00000 0.00000 0.00001 0.00001 3.13266 D43 -3.13796 0.00000 0.00000 0.00001 0.00001 -3.13795 D44 -0.00375 0.00000 0.00000 0.00001 0.00001 -0.00374 D45 -0.24542 0.00000 0.00000 -0.00013 -0.00013 -0.24555 D46 0.31754 0.00000 0.00000 -0.00014 -0.00014 0.31740 D47 1.78165 0.00000 0.00000 -0.00004 -0.00004 1.78161 D48 2.34461 0.00000 0.00000 -0.00006 -0.00006 2.34456 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000454 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-4.377385D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3684 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0845 -DE/DX = 0.0 ! ! R3 R(1,16) 2.103 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0833 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4597 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3743 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0827 -DE/DX = 0.0 ! ! R10 R(4,15) 2.3258 -DE/DX = 0.0 ! ! R11 R(4,19) 1.0837 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,16) 2.1598 -DE/DX = 0.0 ! ! R14 R(7,11) 1.3536 -DE/DX = 0.0 ! ! R15 R(8,10) 1.354 -DE/DX = 0.0 ! ! R16 R(8,12) 1.0896 -DE/DX = 0.0 ! ! R17 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R18 R(10,13) 1.0901 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0878 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.9976 -DE/DX = 0.0 ! ! A2 A(2,1,16) 97.6478 -DE/DX = 0.0 ! ! A3 A(2,1,18) 122.2077 -DE/DX = 0.0 ! ! A4 A(6,1,18) 113.3652 -DE/DX = 0.0 ! ! A5 A(16,1,18) 100.1618 -DE/DX = 0.0 ! ! A6 A(1,2,3) 121.0336 -DE/DX = 0.0 ! ! A7 A(1,2,7) 120.5032 -DE/DX = 0.0 ! ! A8 A(3,2,7) 118.0786 -DE/DX = 0.0 ! ! A9 A(2,3,4) 121.5859 -DE/DX = 0.0 ! ! A10 A(2,3,8) 117.5742 -DE/DX = 0.0 ! ! A11 A(4,3,8) 120.4496 -DE/DX = 0.0 ! ! A12 A(3,4,9) 121.3469 -DE/DX = 0.0 ! ! A13 A(3,4,15) 95.4135 -DE/DX = 0.0 ! ! A14 A(3,4,19) 122.7948 -DE/DX = 0.0 ! ! A15 A(9,4,15) 104.197 -DE/DX = 0.0 ! ! A16 A(9,4,19) 112.4715 -DE/DX = 0.0 ! ! A17 A(15,4,19) 88.8242 -DE/DX = 0.0 ! ! A18 A(2,7,5) 116.964 -DE/DX = 0.0 ! ! A19 A(2,7,11) 121.683 -DE/DX = 0.0 ! ! A20 A(5,7,11) 121.3501 -DE/DX = 0.0 ! ! A21 A(3,8,10) 121.6003 -DE/DX = 0.0 ! ! A22 A(3,8,12) 117.0388 -DE/DX = 0.0 ! ! A23 A(10,8,12) 121.3608 -DE/DX = 0.0 ! ! A24 A(8,10,11) 120.815 -DE/DX = 0.0 ! ! A25 A(8,10,13) 121.5221 -DE/DX = 0.0 ! ! A26 A(11,10,13) 117.6622 -DE/DX = 0.0 ! ! A27 A(7,11,10) 120.2222 -DE/DX = 0.0 ! ! A28 A(7,11,14) 121.8864 -DE/DX = 0.0 ! ! A29 A(10,11,14) 117.8899 -DE/DX = 0.0 ! ! A30 A(4,15,16) 96.1333 -DE/DX = 0.0 ! ! A31 A(4,15,17) 105.3018 -DE/DX = 0.0 ! ! A32 A(16,15,17) 130.4738 -DE/DX = 0.0 ! ! A33 A(1,16,15) 121.3661 -DE/DX = 0.0 ! ! A34 A(6,16,15) 113.8446 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -21.5403 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 165.7165 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 59.3297 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -113.4134 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 166.4854 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -6.2577 -DE/DX = 0.0 ! ! D7 D(2,1,16,15) -39.9603 -DE/DX = 0.0 ! ! D8 D(18,1,16,15) -164.7392 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.2283 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -174.0849 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 171.686 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -1.1706 -DE/DX = 0.0 ! ! D13 D(1,2,7,5) -5.7045 -DE/DX = 0.0 ! ! D14 D(1,2,7,11) 174.9094 -DE/DX = 0.0 ! ! D15 D(3,2,7,5) -178.6579 -DE/DX = 0.0 ! ! D16 D(3,2,7,11) 1.956 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) -175.3434 -DE/DX = 0.0 ! ! D18 D(2,3,4,15) -65.0892 -DE/DX = 0.0 ! ! D19 D(2,3,4,19) 27.0049 -DE/DX = 0.0 ! ! D20 D(8,3,4,9) -2.6895 -DE/DX = 0.0 ! ! D21 D(8,3,4,15) 107.5647 -DE/DX = 0.0 ! ! D22 D(8,3,4,19) -160.3413 -DE/DX = 0.0 ! ! D23 D(2,3,8,10) -0.1745 -DE/DX = 0.0 ! ! D24 D(2,3,8,12) 179.9105 -DE/DX = 0.0 ! ! D25 D(4,3,8,10) -173.1163 -DE/DX = 0.0 ! ! D26 D(4,3,8,12) 6.9687 -DE/DX = 0.0 ! ! D27 D(3,4,15,16) 63.6099 -DE/DX = 0.0 ! ! D28 D(3,4,15,17) -71.3193 -DE/DX = 0.0 ! ! D29 D(9,4,15,16) -172.1276 -DE/DX = 0.0 ! ! D30 D(9,4,15,17) 52.9433 -DE/DX = 0.0 ! ! D31 D(19,4,15,16) -59.2256 -DE/DX = 0.0 ! ! D32 D(19,4,15,17) 165.8452 -DE/DX = 0.0 ! ! D33 D(2,7,11,10) -1.3379 -DE/DX = 0.0 ! ! D34 D(2,7,11,14) 179.1021 -DE/DX = 0.0 ! ! D35 D(5,7,11,10) 179.3028 -DE/DX = 0.0 ! ! D36 D(5,7,11,14) -0.2572 -DE/DX = 0.0 ! ! D37 D(3,8,10,11) 0.8434 -DE/DX = 0.0 ! ! D38 D(3,8,10,13) -179.4653 -DE/DX = 0.0 ! ! D39 D(12,8,10,11) -179.2453 -DE/DX = 0.0 ! ! D40 D(12,8,10,13) 0.4461 -DE/DX = 0.0 ! ! D41 D(8,10,11,7) -0.0892 -DE/DX = 0.0 ! ! D42 D(8,10,11,14) 179.4881 -DE/DX = 0.0 ! ! D43 D(13,10,11,7) -179.7921 -DE/DX = 0.0 ! ! D44 D(13,10,11,14) -0.2148 -DE/DX = 0.0 ! ! D45 D(4,15,16,1) -14.0616 -DE/DX = 0.0 ! ! D46 D(4,15,16,6) 18.1937 -DE/DX = 0.0 ! ! D47 D(17,15,16,1) 102.0812 -DE/DX = 0.0 ! ! D48 D(17,15,16,6) 134.3364 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072837 2.051417 -0.467783 2 6 0 0.789958 0.997842 -0.332935 3 6 0 0.465670 -0.315867 -0.882103 4 6 0 -0.722852 -0.551555 -1.530598 5 1 0 2.196138 2.103342 0.917418 6 1 0 -0.843490 2.110592 -1.228567 7 6 0 1.983557 1.119389 0.498422 8 6 0 1.376278 -1.417683 -0.581946 9 1 0 -0.991862 -1.543654 -1.870630 10 6 0 2.484859 -1.236067 0.173997 11 6 0 2.798776 0.064053 0.730498 12 1 0 1.125186 -2.394280 -0.994792 13 1 0 3.168196 -2.057467 0.390098 14 1 0 3.696820 0.154284 1.337726 15 16 0 -2.064459 -0.205523 0.337455 16 8 0 -1.719368 1.192898 0.519377 17 8 0 -1.834540 -1.332725 1.179875 18 1 0 0.037629 2.964964 0.103812 19 1 0 -1.275695 0.226392 -2.044058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368436 0.000000 3 C 2.462861 1.460335 0.000000 4 C 2.885751 2.474595 1.374292 0.000000 5 H 2.658895 2.182397 3.476401 4.643464 0.000000 6 H 1.084528 2.169913 2.778784 2.681940 3.720839 7 C 2.455806 1.459660 2.503955 3.772748 1.090372 8 C 3.761332 2.498107 1.460582 2.460988 3.913806 9 H 3.967004 3.463898 2.146869 1.082704 5.589019 10 C 4.214409 2.849565 2.457487 3.696432 3.433320 11 C 3.692107 2.457276 2.861504 4.230058 2.134669 12 H 4.634352 3.472308 2.183452 2.664200 5.003208 13 H 5.303129 3.938744 3.457645 4.593157 4.305264 14 H 4.590129 3.457245 3.948292 5.315918 2.495503 15 S 3.115886 3.169417 2.810881 2.325784 4.880563 16 O 2.103000 2.657292 3.002484 2.870289 4.039621 17 O 4.155814 3.822058 3.252187 3.031953 5.303000 18 H 1.083278 2.150887 3.452405 3.951650 2.462419 19 H 2.694852 2.791057 2.162530 1.083734 4.934258 6 7 8 9 10 6 H 0.000000 7 C 3.457914 0.000000 8 C 4.218318 2.823600 0.000000 9 H 3.713189 4.642987 2.699011 0.000000 10 C 4.923943 2.429965 1.354026 4.045083 0.000000 11 C 4.614365 1.353579 2.437530 4.870269 1.448638 12 H 4.921809 3.913101 1.089601 2.443879 2.134534 13 H 6.007197 3.392273 2.136624 4.762454 1.090113 14 H 5.570226 2.138020 3.397224 5.929610 2.180869 15 S 3.050832 4.262362 3.762088 2.795836 4.667444 16 O 2.159776 3.703714 4.196555 3.705417 4.867719 17 O 4.317314 4.588584 3.663412 3.171778 4.436027 18 H 1.811507 2.710811 4.633556 5.028510 4.862358 19 H 2.098103 4.228992 3.445826 1.801028 4.604381 11 12 13 14 15 11 C 0.000000 12 H 3.438158 0.000000 13 H 2.180181 2.491035 0.000000 14 H 1.087819 4.306869 2.463592 0.000000 15 S 4.886534 4.091378 5.550959 5.858526 0.000000 16 O 4.661812 4.822037 5.871104 5.575258 1.451814 17 O 4.860098 3.823095 5.116284 5.729926 1.425875 18 H 4.053634 5.577742 5.925134 4.776206 3.811213 19 H 4.932122 3.705821 5.557813 6.013948 2.545644 16 17 18 19 16 O 0.000000 17 O 2.613100 0.000000 18 H 2.529813 4.809684 0.000000 19 H 2.775281 3.624486 3.719939 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 0.129139 2.021950 0.524578 2 6 0 -0.762865 0.998576 0.352379 3 6 0 -0.489650 -0.335167 0.880643 4 6 0 0.678438 -0.620450 1.546122 5 1 0 -2.110232 2.171731 -0.901082 6 1 0 0.886538 2.042104 1.300556 7 6 0 -1.936031 1.173564 -0.498308 8 6 0 -1.427753 -1.401999 0.541331 9 1 0 0.910292 -1.626953 1.870843 10 6 0 -2.515555 -1.171116 -0.231174 11 6 0 -2.778683 0.148870 -0.766852 12 1 0 -1.214722 -2.393891 0.938821 13 1 0 -3.219533 -1.966447 -0.476551 14 1 0 -3.661740 0.278949 -1.388656 15 16 0 2.065561 -0.279475 -0.289333 16 8 0 1.767127 1.132317 -0.449153 17 8 0 1.817305 -1.382131 -1.158607 18 1 0 0.057746 2.949598 -0.030277 19 1 0 1.244979 0.129644 2.085445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575690 0.8107450 0.6888450 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 1 1 C 1S 0.04406 0.20569 -0.00363 -0.33850 0.31395 2 1PX 0.00053 -0.05322 0.03963 0.04410 -0.08909 3 1PY -0.02948 -0.08543 0.00446 0.08567 -0.03169 4 1PZ -0.00117 -0.00995 0.00107 -0.01455 -0.04007 5 2 C 1S 0.06817 0.38382 -0.10969 -0.27893 0.29205 6 1PX 0.02353 -0.01061 0.04869 -0.16612 -0.03752 7 1PY -0.01771 -0.05940 0.03623 -0.04589 0.19155 8 1PZ 0.00482 -0.00586 0.01388 -0.08307 -0.08855 9 3 C 1S 0.09726 0.38045 -0.12677 -0.27196 -0.30999 10 1PX 0.03426 -0.03687 0.04713 -0.15041 -0.04025 11 1PY 0.00677 0.03571 0.01151 -0.08264 0.18562 12 1PZ -0.00917 -0.04392 0.02569 -0.06011 -0.06058 13 4 C 1S 0.09888 0.18261 -0.02667 -0.30866 -0.30689 14 1PX 0.00116 -0.08345 0.03498 0.07195 0.09603 15 1PY 0.01571 0.03644 0.01517 -0.05434 0.02753 16 1PZ -0.04587 -0.04853 0.01270 0.04140 0.04129 17 5 H 1S 0.00664 0.09597 -0.04540 0.03480 0.17745 18 6 H 1S 0.02621 0.08192 0.01764 -0.15045 0.09581 19 7 C 1S 0.02354 0.30725 -0.15146 0.14485 0.38240 20 1PX 0.01037 0.03229 0.00478 -0.13181 0.03104 21 1PY -0.00767 -0.09033 0.05328 -0.10976 0.01348 22 1PZ 0.00674 0.04646 -0.01384 -0.05438 0.01745 23 8 C 1S 0.03679 0.30298 -0.16231 0.15003 -0.36707 24 1PX 0.01454 -0.00726 0.01904 -0.15422 -0.04003 25 1PY 0.01570 0.10460 -0.04556 -0.00652 -0.01963 26 1PZ 0.00064 -0.03300 0.02463 -0.09603 -0.01962 27 9 H 1S 0.03503 0.05692 -0.01692 -0.10551 -0.14018 28 10 C 1S 0.01745 0.28019 -0.16934 0.37493 -0.15796 29 1PX 0.00948 0.07614 -0.03872 0.01536 -0.08771 30 1PY 0.00541 0.07248 -0.03901 0.06648 0.07889 31 1PZ 0.00376 0.03008 -0.01485 -0.00703 -0.07868 32 11 C 1S 0.01505 0.27694 -0.16401 0.36624 0.17677 33 1PX 0.00851 0.09260 -0.04629 0.03902 0.04928 34 1PY -0.00031 -0.00293 0.00635 -0.04770 0.13498 35 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 36 12 H 1S 0.01327 0.09188 -0.05032 0.03755 -0.16769 37 13 H 1S 0.00366 0.08044 -0.05199 0.14334 -0.06410 38 14 H 1S 0.00299 0.07873 -0.04974 0.13846 0.07088 39 15 S 1S 0.62512 -0.05904 0.05839 0.03922 -0.00585 40 1PX -0.12198 -0.02341 -0.01405 0.03444 0.01739 41 1PY 0.01077 0.16724 0.42123 0.08142 -0.00053 42 1PZ -0.18344 0.09978 0.09830 -0.05425 -0.04742 43 1D 0 -0.02560 -0.00852 -0.03371 -0.01125 -0.00119 44 1D+1 0.01120 -0.00765 -0.00701 0.00485 0.00459 45 1D-1 0.04960 -0.02977 -0.05371 -0.00611 0.00755 46 1D+2 -0.08190 0.00796 -0.02460 -0.01970 -0.00526 47 1D-2 -0.00391 -0.01389 -0.03386 -0.00482 -0.00161 48 16 O 1S 0.39515 0.16916 0.59365 0.15447 0.03068 49 1PX 0.02490 -0.01491 0.04291 0.05876 -0.02197 50 1PY -0.23578 -0.03170 -0.17855 -0.06509 0.01466 51 1PZ 0.00750 0.03344 0.04030 -0.03086 0.00263 52 17 O 1S 0.47503 -0.28192 -0.47896 -0.02376 0.05899 53 1PX 0.02952 -0.02664 -0.03267 0.00838 0.00905 54 1PY 0.22483 -0.07530 -0.09058 0.00982 0.01410 55 1PZ 0.14903 -0.05981 -0.10116 -0.01354 -0.00149 56 18 H 1S 0.01078 0.06885 -0.00174 -0.11760 0.14624 57 19 H 1S 0.04546 0.07304 0.00802 -0.13945 -0.09545 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S 0.36728 0.27446 -0.15000 0.12083 -0.20910 2 1PX -0.01726 0.09133 -0.02566 0.14437 -0.10420 3 1PY -0.00272 0.05761 -0.17511 0.07436 -0.11820 4 1PZ -0.00293 0.05001 0.04927 0.02346 -0.07158 5 2 C 1S 0.10888 -0.19991 0.21728 -0.14612 0.16042 6 1PX 0.13704 0.17436 0.10167 0.08223 -0.11980 7 1PY 0.14117 0.14450 -0.25720 -0.06323 0.03445 8 1PZ 0.04169 0.06551 0.14592 0.06733 -0.08915 9 3 C 1S -0.13617 -0.18341 0.20364 0.16174 -0.13085 10 1PX -0.14827 0.22228 -0.01406 -0.04672 0.09431 11 1PY 0.01978 -0.00030 0.30595 -0.10007 0.13129 12 1PZ -0.08518 0.12749 -0.08083 0.02869 0.05404 13 4 C 1S -0.33201 0.31790 -0.16510 -0.09024 0.23976 14 1PX 0.02959 0.09551 -0.07818 -0.16671 0.10614 15 1PY 0.00327 0.02338 0.14301 -0.01678 0.00500 16 1PZ 0.01045 0.05887 -0.08024 -0.02333 0.13810 17 5 H 1S -0.12568 -0.06556 -0.24987 -0.04249 0.05753 18 6 H 1S 0.15464 0.19283 -0.06936 0.12480 -0.16427 19 7 C 1S -0.30083 -0.17142 -0.28634 -0.07346 0.10648 20 1PX 0.13935 -0.14439 0.05282 -0.15110 0.18569 21 1PY 0.06897 -0.04314 -0.17303 -0.07632 0.08889 22 1PZ 0.07016 -0.08815 0.08588 -0.08118 0.10132 23 8 C 1S 0.28025 -0.19861 -0.29884 0.04905 -0.12704 24 1PX -0.16265 -0.12119 -0.01988 0.15541 -0.18485 25 1PY -0.05312 -0.07510 0.18804 0.06582 -0.06202 26 1PZ -0.08802 -0.06445 -0.06072 0.09167 -0.09871 27 9 H 1S -0.14842 0.15593 -0.17932 -0.06041 0.15027 28 10 C 1S 0.30189 0.27570 0.10342 -0.14678 0.19181 29 1PX 0.08466 -0.16803 -0.14117 0.00150 -0.04885 30 1PY -0.14292 0.05060 0.14544 0.10890 -0.12682 31 1PZ 0.09580 -0.12549 -0.13063 -0.02700 0.00519 32 11 C 1S -0.26365 0.30220 0.10915 0.16772 -0.18831 33 1PX -0.03376 -0.11954 -0.06543 -0.05364 0.07109 34 1PY -0.20568 -0.15401 -0.22696 0.06323 -0.09167 35 1PZ 0.03405 -0.03767 0.02125 -0.05289 0.07413 36 12 H 1S 0.11608 -0.07446 -0.25268 0.02465 -0.06668 37 13 H 1S 0.15052 0.18170 0.05570 -0.11081 0.16353 38 14 H 1S -0.12726 0.19352 0.05823 0.12452 -0.15390 39 15 S 1S -0.04023 0.03298 -0.00702 -0.41629 -0.31019 40 1PX 0.01675 -0.03054 -0.00519 -0.01562 -0.02094 41 1PY 0.00275 -0.03433 0.01493 -0.00277 -0.00062 42 1PZ -0.05382 0.07900 -0.02601 -0.08777 -0.00339 43 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 44 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 45 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00116 46 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00643 47 1D-2 -0.00227 0.00062 -0.00224 -0.00006 0.00124 48 16 O 1S 0.05734 -0.05199 -0.03146 0.41800 0.29732 49 1PX -0.03521 -0.04909 0.00429 -0.07438 -0.01837 50 1PY 0.03715 0.03395 -0.03241 0.25304 0.15722 51 1PZ 0.00895 0.05785 -0.01115 -0.02188 -0.04157 52 17 O 1S 0.06571 -0.01848 -0.00121 0.40028 0.31370 53 1PX 0.00670 -0.00849 -0.00029 -0.03158 -0.03583 54 1PY 0.00565 -0.00715 0.00758 -0.14191 -0.15217 55 1PZ -0.01140 0.02219 -0.01051 -0.13646 -0.11187 56 18 H 1S 0.16776 0.13581 -0.17389 0.08568 -0.13450 57 19 H 1S -0.13516 0.20957 -0.07440 -0.10493 0.18001 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S 0.06474 -0.05331 0.01708 0.04891 -0.03256 2 1PX 0.22168 0.17266 0.20517 -0.07228 0.13499 3 1PY 0.15026 -0.20802 0.29070 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13 H 1S 0.00000 0.85745 38 14 H 1S 0.00000 0.00000 0.84640 39 15 S 1S 0.00000 0.00000 0.00000 1.87477 40 1PX 0.00000 0.00000 0.00000 0.00000 0.83043 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.77143 42 1PZ 0.00000 0.85478 43 1D 0 0.00000 0.00000 0.07088 44 1D+1 0.00000 0.00000 0.00000 0.01593 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.12716 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.18493 47 1D-2 0.00000 0.07815 48 16 O 1S 0.00000 0.00000 1.88458 49 1PX 0.00000 0.00000 0.00000 1.62491 50 1PY 0.00000 0.00000 0.00000 0.00000 1.42177 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.71420 52 17 O 1S 0.00000 1.87481 53 1PX 0.00000 0.00000 1.64453 54 1PY 0.00000 0.00000 0.00000 1.47308 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62950 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85258 57 19 H 1S 0.00000 0.82667 Gross orbital populations: 1 1 1 C 1S 1.13724 2 1PX 0.94310 3 1PY 1.02694 4 1PZ 0.99424 5 2 C 1S 1.08720 6 1PX 1.00767 7 1PY 0.98692 8 1PZ 1.06009 9 3 C 1S 1.09041 10 1PX 0.90025 11 1PY 0.93294 12 1PZ 0.88482 13 4 C 1S 1.12810 14 1PX 1.09154 15 1PY 1.17044 16 1PZ 1.13956 17 5 H 1S 0.85648 18 6 H 1S 0.84886 19 7 C 1S 1.10926 20 1PX 0.96208 21 1PY 1.04599 22 1PZ 0.96196 23 8 C 1S 1.11259 24 1PX 1.01257 25 1PY 1.06604 26 1PZ 1.05181 27 9 H 1S 0.82640 28 10 C 1S 1.10847 29 1PX 0.99535 30 1PY 1.00998 31 1PZ 0.94450 32 11 C 1S 1.10591 33 1PX 1.06236 34 1PY 0.98569 35 1PZ 1.05509 36 12 H 1S 0.83821 37 13 H 1S 0.85745 38 14 H 1S 0.84640 39 15 S 1S 1.87477 40 1PX 0.83043 41 1PY 0.77143 42 1PZ 0.85478 43 1D 0 0.07088 44 1D+1 0.01593 45 1D-1 0.12716 46 1D+2 0.18493 47 1D-2 0.07815 48 16 O 1S 1.88458 49 1PX 1.62491 50 1PY 1.42177 51 1PZ 1.71420 52 17 O 1S 1.87481 53 1PX 1.64453 54 1PY 1.47308 55 1PZ 1.62950 56 18 H 1S 0.85258 57 19 H 1S 0.82667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.101510 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.141884 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808430 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.529635 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856481 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848859 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 4.079287 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.243016 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.826404 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.058298 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.209049 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838213 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857452 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846397 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808468 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645453 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621916 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852579 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826670 Mulliken charges: 1 1 C -0.101510 2 C -0.141884 3 C 0.191570 4 C -0.529635 5 H 0.143519 6 H 0.151141 7 C -0.079287 8 C -0.243016 9 H 0.173596 10 C -0.058298 11 C -0.209049 12 H 0.161787 13 H 0.142548 14 H 0.153603 15 S 1.191532 16 O -0.645453 17 O -0.621916 18 H 0.147421 19 H 0.173330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.197052 2 C -0.141884 3 C 0.191570 4 C -0.182709 7 C 0.064232 8 C -0.081228 10 C 0.084251 11 C -0.055446 15 S 1.191532 16 O -0.645453 17 O -0.621916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4340 Y= 1.3979 Z= 2.4955 Tot= 2.8931 N-N= 3.410623781713D+02 E-N=-6.107049051185D+02 KE=-3.438852796405D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166870 -0.910252 2 O -1.097432 -1.073338 3 O -1.081542 -0.901467 4 O -1.015899 -1.014809 5 O -0.989765 -1.004418 6 O -0.902936 -0.910539 7 O -0.846325 -0.860951 8 O -0.773033 -0.778208 9 O -0.746394 -0.663263 10 O -0.713352 -0.678501 11 O -0.633006 -0.623531 12 O -0.610604 -0.581180 13 O -0.591273 -0.608802 14 O -0.564093 -0.457038 15 O -0.542226 -0.411893 16 O -0.534582 -0.438519 17 O -0.527146 -0.524042 18 O -0.517155 -0.439442 19 O -0.510289 -0.510857 20 O -0.496225 -0.483937 21 O -0.478661 -0.444152 22 O -0.454125 -0.442673 23 O -0.439599 -0.332748 24 O -0.433489 -0.429642 25 O -0.424428 -0.287684 26 O -0.399856 -0.381525 27 O -0.378278 -0.372102 28 O -0.341873 -0.293124 29 O -0.310618 -0.335628 30 V -0.035474 -0.293168 31 V -0.008128 -0.172494 32 V 0.022675 -0.138750 33 V 0.031839 -0.272286 34 V 0.045122 -0.197316 35 V 0.093210 -0.224289 36 V 0.104201 -0.046647 37 V 0.140923 -0.216700 38 V 0.143110 -0.210922 39 V 0.158656 -0.229721 40 V 0.169282 -0.198195 41 V 0.181686 -0.213865 42 V 0.187312 -0.207654 43 V 0.193703 -0.211951 44 V 0.206812 -0.223424 45 V 0.208168 -0.236789 46 V 0.212829 -0.253318 47 V 0.214349 -0.248327 48 V 0.214705 -0.242277 49 V 0.223192 -0.221082 50 V 0.224974 -0.220833 51 V 0.226757 -0.233533 52 V 0.233127 -0.242233 53 V 0.284583 -0.064574 54 V 0.294019 -0.120918 55 V 0.300060 -0.096017 56 V 0.305212 -0.103163 57 V 0.335987 -0.038831 Total kinetic energy from orbitals=-3.438852796405D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RPM6|ZDO|C8H8O2S1|AF2115|11-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full||Title Card Required||0,1|C,-0.0728366145,2.05141 68633,-0.4677828989|C,0.7899579954,0.9978422362,-0.3329352196|C,0.4656 700994,-0.315866721,-0.8821031224|C,-0.7228515339,-0.551555282,-1.5305 979259|H,2.196138109,2.1033422163,0.9174175211|H,-0.8434904463,2.11059 15247,-1.2285667954|C,1.9835568861,1.1193894406,0.4984222723|C,1.37627 83504,-1.4176827605,-0.5819463851|H,-0.9918617144,-1.5436540741,-1.870 6297463|C,2.4848588424,-1.2360672236,0.173997147|C,2.7987763999,0.0640 53333,0.7304978134|H,1.1251856813,-2.3942798069,-0.9947922787|H,3.1681 956104,-2.0574668522,0.3900978394|H,3.6968195298,0.1542838153,1.337726 2717|S,-2.0644587477,-0.2055226247,0.3374551267|O,-1.7193684963,1.1928 9801,0.5193773068|O,-1.8345400778,-1.3327248517,1.1798748265|H,0.03762 90624,2.9649640172,0.103812407|H,-1.2756949355,0.2263917401,-2.0440581 594||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=8.600e-009| RMSF=4.837e-006|Dipole=0.1695407,0.5643075,-0.9738609|PG=C01 [X(C8H8O2 S1)]||@ MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 18:08:26 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=3,18=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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0728366145,2.0514168633,-0.4677828989 C,0,0.7899579954,0.9978422362,-0.3329352196 C,0,0.4656700994,-0.315866721,-0.8821031224 C,0,-0.7228515339,-0.551555282,-1.5305979259 H,0,2.196138109,2.1033422163,0.9174175211 H,0,-0.8434904463,2.1105915247,-1.2285667954 C,0,1.9835568861,1.1193894406,0.4984222723 C,0,1.3762783504,-1.4176827605,-0.5819463851 H,0,-0.9918617144,-1.5436540741,-1.8706297463 C,0,2.4848588424,-1.2360672236,0.173997147 C,0,2.7987763999,0.064053333,0.7304978134 H,0,1.1251856813,-2.3942798069,-0.9947922787 H,0,3.1681956104,-2.0574668522,0.3900978394 H,0,3.6968195298,0.1542838153,1.3377262717 S,0,-2.0644587477,-0.2055226247,0.3374551267 O,0,-1.7193684963,1.19289801,0.5193773068 O,0,-1.8345400778,-1.3327248517,1.1798748265 H,0,0.0376290624,2.9649640172,0.103812407 H,0,-1.2756949355,0.2263917401,-2.0440581594 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3684 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0845 calculate D2E/DX2 analytically ! ! R3 R(1,16) 2.103 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0833 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4597 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0827 calculate D2E/DX2 analytically ! ! R10 R(4,15) 2.3258 calculate D2E/DX2 analytically ! ! R11 R(4,19) 1.0837 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(6,16) 2.1598 calculate D2E/DX2 analytically ! ! R14 R(7,11) 1.3536 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.354 calculate D2E/DX2 analytically ! ! R16 R(8,12) 1.0896 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.4486 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.0901 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0878 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.9976 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 97.6478 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 122.2077 calculate D2E/DX2 analytically ! ! A4 A(6,1,18) 113.3652 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 100.1618 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 121.0336 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 120.5032 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 118.0786 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 121.5859 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 117.5742 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 120.4496 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 121.3469 calculate D2E/DX2 analytically ! ! A13 A(3,4,15) 95.4135 calculate D2E/DX2 analytically ! ! A14 A(3,4,19) 122.7948 calculate D2E/DX2 analytically ! ! A15 A(9,4,15) 104.197 calculate D2E/DX2 analytically ! ! A16 A(9,4,19) 112.4715 calculate D2E/DX2 analytically ! ! A17 A(15,4,19) 88.8242 calculate D2E/DX2 analytically ! ! A18 A(2,7,5) 116.964 calculate D2E/DX2 analytically ! ! A19 A(2,7,11) 121.683 calculate D2E/DX2 analytically ! ! A20 A(5,7,11) 121.3501 calculate D2E/DX2 analytically ! ! A21 A(3,8,10) 121.6003 calculate D2E/DX2 analytically ! ! A22 A(3,8,12) 117.0388 calculate D2E/DX2 analytically ! ! A23 A(10,8,12) 121.3608 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 120.815 calculate D2E/DX2 analytically ! ! A25 A(8,10,13) 121.5221 calculate D2E/DX2 analytically ! ! A26 A(11,10,13) 117.6622 calculate D2E/DX2 analytically ! ! A27 A(7,11,10) 120.2222 calculate D2E/DX2 analytically ! ! A28 A(7,11,14) 121.8864 calculate D2E/DX2 analytically ! ! A29 A(10,11,14) 117.8899 calculate D2E/DX2 analytically ! ! A30 A(4,15,16) 96.1333 calculate D2E/DX2 analytically ! ! A31 A(4,15,17) 105.3018 calculate D2E/DX2 analytically ! ! A32 A(16,15,17) 130.4738 calculate D2E/DX2 analytically ! ! A33 A(1,16,15) 121.3661 calculate D2E/DX2 analytically ! ! A34 A(6,16,15) 113.8446 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -21.5403 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 165.7165 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 59.3297 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) -113.4134 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 166.4854 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -6.2577 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,15) -39.9603 calculate D2E/DX2 analytically ! ! D8 D(18,1,16,15) -164.7392 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.2283 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -174.0849 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) 171.686 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,8) -1.1706 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,5) -5.7045 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,11) 174.9094 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,5) -178.6579 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,11) 1.956 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,9) -175.3434 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,15) -65.0892 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,19) 27.0049 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,9) -2.6895 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,15) 107.5647 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,19) -160.3413 calculate D2E/DX2 analytically ! ! D23 D(2,3,8,10) -0.1745 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,12) 179.9105 calculate D2E/DX2 analytically ! ! D25 D(4,3,8,10) -173.1163 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,12) 6.9687 calculate D2E/DX2 analytically ! ! D27 D(3,4,15,16) 63.6099 calculate D2E/DX2 analytically ! ! D28 D(3,4,15,17) -71.3193 calculate D2E/DX2 analytically ! ! D29 D(9,4,15,16) -172.1276 calculate D2E/DX2 analytically ! ! D30 D(9,4,15,17) 52.9433 calculate D2E/DX2 analytically ! ! D31 D(19,4,15,16) -59.2256 calculate D2E/DX2 analytically ! ! D32 D(19,4,15,17) 165.8452 calculate D2E/DX2 analytically ! ! D33 D(2,7,11,10) -1.3379 calculate D2E/DX2 analytically ! ! D34 D(2,7,11,14) 179.1021 calculate D2E/DX2 analytically ! ! D35 D(5,7,11,10) 179.3028 calculate D2E/DX2 analytically ! ! D36 D(5,7,11,14) -0.2572 calculate D2E/DX2 analytically ! ! D37 D(3,8,10,11) 0.8434 calculate D2E/DX2 analytically ! ! D38 D(3,8,10,13) -179.4653 calculate D2E/DX2 analytically ! ! D39 D(12,8,10,11) -179.2453 calculate D2E/DX2 analytically ! ! D40 D(12,8,10,13) 0.4461 calculate D2E/DX2 analytically ! ! D41 D(8,10,11,7) -0.0892 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,14) 179.4881 calculate D2E/DX2 analytically ! ! D43 D(13,10,11,7) -179.7921 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,14) -0.2148 calculate D2E/DX2 analytically ! ! D45 D(4,15,16,1) -14.0616 calculate D2E/DX2 analytically ! ! D46 D(4,15,16,6) 18.1937 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,1) 102.0812 calculate D2E/DX2 analytically ! ! D48 D(17,15,16,6) 134.3364 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 -0.072837 2.051417 -0.467783 2 6 0 0.789958 0.997842 -0.332935 3 6 0 0.465670 -0.315867 -0.882103 4 6 0 -0.722852 -0.551555 -1.530598 5 1 0 2.196138 2.103342 0.917418 6 1 0 -0.843490 2.110592 -1.228567 7 6 0 1.983557 1.119389 0.498422 8 6 0 1.376278 -1.417683 -0.581946 9 1 0 -0.991862 -1.543654 -1.870630 10 6 0 2.484859 -1.236067 0.173997 11 6 0 2.798776 0.064053 0.730498 12 1 0 1.125186 -2.394280 -0.994792 13 1 0 3.168196 -2.057467 0.390098 14 1 0 3.696820 0.154284 1.337726 15 16 0 -2.064459 -0.205523 0.337455 16 8 0 -1.719368 1.192898 0.519377 17 8 0 -1.834540 -1.332725 1.179875 18 1 0 0.037629 2.964964 0.103812 19 1 0 -1.275695 0.226392 -2.044058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368436 0.000000 3 C 2.462861 1.460335 0.000000 4 C 2.885751 2.474595 1.374292 0.000000 5 H 2.658895 2.182397 3.476401 4.643464 0.000000 6 H 1.084528 2.169913 2.778784 2.681940 3.720839 7 C 2.455806 1.459660 2.503955 3.772748 1.090372 8 C 3.761332 2.498107 1.460582 2.460988 3.913806 9 H 3.967004 3.463898 2.146869 1.082704 5.589019 10 C 4.214409 2.849565 2.457487 3.696432 3.433320 11 C 3.692107 2.457276 2.861504 4.230058 2.134669 12 H 4.634352 3.472308 2.183452 2.664200 5.003208 13 H 5.303129 3.938744 3.457645 4.593157 4.305264 14 H 4.590129 3.457245 3.948292 5.315918 2.495503 15 S 3.115886 3.169417 2.810881 2.325784 4.880563 16 O 2.103000 2.657292 3.002484 2.870289 4.039621 17 O 4.155814 3.822058 3.252187 3.031953 5.303000 18 H 1.083278 2.150887 3.452405 3.951650 2.462419 19 H 2.694852 2.791057 2.162530 1.083734 4.934258 6 7 8 9 10 6 H 0.000000 7 C 3.457914 0.000000 8 C 4.218318 2.823600 0.000000 9 H 3.713189 4.642987 2.699011 0.000000 10 C 4.923943 2.429965 1.354026 4.045083 0.000000 11 C 4.614365 1.353579 2.437530 4.870269 1.448638 12 H 4.921809 3.913101 1.089601 2.443879 2.134534 13 H 6.007197 3.392273 2.136624 4.762454 1.090113 14 H 5.570226 2.138020 3.397224 5.929610 2.180869 15 S 3.050832 4.262362 3.762088 2.795836 4.667444 16 O 2.159776 3.703714 4.196555 3.705417 4.867719 17 O 4.317314 4.588584 3.663412 3.171778 4.436027 18 H 1.811507 2.710811 4.633556 5.028510 4.862358 19 H 2.098103 4.228992 3.445826 1.801028 4.604381 11 12 13 14 15 11 C 0.000000 12 H 3.438158 0.000000 13 H 2.180181 2.491035 0.000000 14 H 1.087819 4.306869 2.463592 0.000000 15 S 4.886534 4.091378 5.550959 5.858526 0.000000 16 O 4.661812 4.822037 5.871104 5.575258 1.451814 17 O 4.860098 3.823095 5.116284 5.729926 1.425875 18 H 4.053634 5.577742 5.925134 4.776206 3.811213 19 H 4.932122 3.705821 5.557813 6.013948 2.545644 16 17 18 19 16 O 0.000000 17 O 2.613100 0.000000 18 H 2.529813 4.809684 0.000000 19 H 2.775281 3.624486 3.719939 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 0.129139 2.021950 0.524578 2 6 0 -0.762865 0.998576 0.352379 3 6 0 -0.489650 -0.335167 0.880643 4 6 0 0.678438 -0.620450 1.546122 5 1 0 -2.110232 2.171731 -0.901082 6 1 0 0.886538 2.042104 1.300556 7 6 0 -1.936031 1.173564 -0.498308 8 6 0 -1.427753 -1.401999 0.541331 9 1 0 0.910292 -1.626953 1.870843 10 6 0 -2.515555 -1.171116 -0.231174 11 6 0 -2.778683 0.148870 -0.766852 12 1 0 -1.214722 -2.393891 0.938821 13 1 0 -3.219533 -1.966447 -0.476551 14 1 0 -3.661740 0.278949 -1.388656 15 16 0 2.065561 -0.279475 -0.289333 16 8 0 1.767127 1.132317 -0.449153 17 8 0 1.817305 -1.382131 -1.158607 18 1 0 0.057746 2.949598 -0.030277 19 1 0 1.244979 0.129644 2.085445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575690 0.8107450 0.6888450 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0623781713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824613716E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 1 1 C 1S 0.04406 0.20569 -0.00363 -0.33850 0.31395 2 1PX 0.00053 -0.05322 0.03963 0.04410 -0.08909 3 1PY -0.02948 -0.08543 0.00446 0.08567 -0.03169 4 1PZ -0.00117 -0.00995 0.00107 -0.01455 -0.04007 5 2 C 1S 0.06817 0.38382 -0.10969 -0.27893 0.29205 6 1PX 0.02353 -0.01061 0.04869 -0.16612 -0.03752 7 1PY -0.01771 -0.05940 0.03623 -0.04589 0.19155 8 1PZ 0.00482 -0.00586 0.01388 -0.08307 -0.08855 9 3 C 1S 0.09726 0.38045 -0.12677 -0.27196 -0.30999 10 1PX 0.03426 -0.03687 0.04713 -0.15041 -0.04025 11 1PY 0.00677 0.03571 0.01151 -0.08264 0.18562 12 1PZ -0.00917 -0.04392 0.02569 -0.06011 -0.06058 13 4 C 1S 0.09888 0.18261 -0.02667 -0.30866 -0.30689 14 1PX 0.00116 -0.08345 0.03498 0.07195 0.09603 15 1PY 0.01571 0.03644 0.01517 -0.05434 0.02753 16 1PZ -0.04587 -0.04853 0.01270 0.04140 0.04129 17 5 H 1S 0.00664 0.09597 -0.04540 0.03480 0.17745 18 6 H 1S 0.02621 0.08192 0.01764 -0.15045 0.09581 19 7 C 1S 0.02354 0.30725 -0.15146 0.14485 0.38240 20 1PX 0.01037 0.03229 0.00478 -0.13181 0.03104 21 1PY -0.00767 -0.09033 0.05328 -0.10976 0.01348 22 1PZ 0.00674 0.04646 -0.01384 -0.05438 0.01745 23 8 C 1S 0.03679 0.30298 -0.16231 0.15003 -0.36707 24 1PX 0.01454 -0.00726 0.01904 -0.15422 -0.04003 25 1PY 0.01570 0.10460 -0.04556 -0.00652 -0.01963 26 1PZ 0.00064 -0.03300 0.02463 -0.09603 -0.01962 27 9 H 1S 0.03503 0.05692 -0.01692 -0.10551 -0.14018 28 10 C 1S 0.01745 0.28019 -0.16934 0.37493 -0.15796 29 1PX 0.00948 0.07614 -0.03872 0.01536 -0.08771 30 1PY 0.00541 0.07248 -0.03901 0.06648 0.07889 31 1PZ 0.00376 0.03008 -0.01485 -0.00703 -0.07868 32 11 C 1S 0.01505 0.27694 -0.16401 0.36624 0.17677 33 1PX 0.00851 0.09260 -0.04629 0.03902 0.04928 34 1PY -0.00031 -0.00293 0.00635 -0.04770 0.13498 35 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 36 12 H 1S 0.01327 0.09188 -0.05032 0.03755 -0.16769 37 13 H 1S 0.00366 0.08044 -0.05199 0.14334 -0.06410 38 14 H 1S 0.00299 0.07873 -0.04974 0.13846 0.07088 39 15 S 1S 0.62512 -0.05904 0.05839 0.03922 -0.00585 40 1PX -0.12198 -0.02341 -0.01405 0.03444 0.01739 41 1PY 0.01077 0.16724 0.42123 0.08142 -0.00053 42 1PZ -0.18344 0.09978 0.09830 -0.05425 -0.04742 43 1D 0 -0.02560 -0.00852 -0.03371 -0.01125 -0.00119 44 1D+1 0.01120 -0.00765 -0.00701 0.00485 0.00459 45 1D-1 0.04960 -0.02977 -0.05371 -0.00611 0.00755 46 1D+2 -0.08190 0.00796 -0.02460 -0.01970 -0.00526 47 1D-2 -0.00391 -0.01389 -0.03386 -0.00482 -0.00161 48 16 O 1S 0.39515 0.16916 0.59365 0.15447 0.03068 49 1PX 0.02490 -0.01491 0.04291 0.05876 -0.02197 50 1PY -0.23578 -0.03170 -0.17855 -0.06509 0.01466 51 1PZ 0.00750 0.03344 0.04030 -0.03086 0.00263 52 17 O 1S 0.47503 -0.28192 -0.47896 -0.02376 0.05899 53 1PX 0.02952 -0.02664 -0.03267 0.00838 0.00905 54 1PY 0.22483 -0.07530 -0.09058 0.00982 0.01410 55 1PZ 0.14903 -0.05981 -0.10116 -0.01354 -0.00149 56 18 H 1S 0.01078 0.06885 -0.00174 -0.11760 0.14624 57 19 H 1S 0.04546 0.07304 0.00802 -0.13945 -0.09545 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S 0.36728 0.27446 -0.15000 0.12083 -0.20910 2 1PX -0.01726 0.09133 -0.02566 0.14437 -0.10420 3 1PY -0.00272 0.05761 -0.17511 0.07436 -0.11820 4 1PZ -0.00293 0.05001 0.04927 0.02346 -0.07158 5 2 C 1S 0.10888 -0.19991 0.21728 -0.14612 0.16042 6 1PX 0.13704 0.17436 0.10167 0.08223 -0.11980 7 1PY 0.14117 0.14450 -0.25720 -0.06323 0.03445 8 1PZ 0.04169 0.06551 0.14592 0.06733 -0.08915 9 3 C 1S -0.13617 -0.18341 0.20364 0.16174 -0.13085 10 1PX -0.14827 0.22228 -0.01406 -0.04672 0.09431 11 1PY 0.01978 -0.00030 0.30595 -0.10007 0.13129 12 1PZ -0.08518 0.12749 -0.08083 0.02869 0.05404 13 4 C 1S -0.33201 0.31790 -0.16510 -0.09024 0.23976 14 1PX 0.02959 0.09551 -0.07818 -0.16671 0.10614 15 1PY 0.00327 0.02338 0.14301 -0.01678 0.00500 16 1PZ 0.01045 0.05887 -0.08024 -0.02333 0.13810 17 5 H 1S -0.12568 -0.06556 -0.24987 -0.04249 0.05753 18 6 H 1S 0.15464 0.19283 -0.06936 0.12480 -0.16427 19 7 C 1S -0.30083 -0.17142 -0.28634 -0.07346 0.10648 20 1PX 0.13935 -0.14439 0.05282 -0.15110 0.18569 21 1PY 0.06897 -0.04314 -0.17303 -0.07632 0.08889 22 1PZ 0.07016 -0.08815 0.08588 -0.08118 0.10132 23 8 C 1S 0.28025 -0.19861 -0.29884 0.04905 -0.12704 24 1PX -0.16265 -0.12119 -0.01988 0.15541 -0.18485 25 1PY -0.05312 -0.07510 0.18804 0.06582 -0.06202 26 1PZ -0.08802 -0.06445 -0.06072 0.09167 -0.09871 27 9 H 1S -0.14842 0.15593 -0.17932 -0.06041 0.15027 28 10 C 1S 0.30189 0.27570 0.10342 -0.14678 0.19181 29 1PX 0.08466 -0.16803 -0.14117 0.00150 -0.04885 30 1PY -0.14292 0.05060 0.14544 0.10890 -0.12682 31 1PZ 0.09580 -0.12549 -0.13063 -0.02700 0.00519 32 11 C 1S -0.26365 0.30220 0.10915 0.16772 -0.18831 33 1PX -0.03376 -0.11954 -0.06543 -0.05364 0.07109 34 1PY -0.20568 -0.15401 -0.22696 0.06323 -0.09167 35 1PZ 0.03405 -0.03767 0.02125 -0.05289 0.07413 36 12 H 1S 0.11608 -0.07446 -0.25268 0.02465 -0.06668 37 13 H 1S 0.15052 0.18170 0.05570 -0.11081 0.16353 38 14 H 1S -0.12726 0.19352 0.05823 0.12452 -0.15390 39 15 S 1S -0.04023 0.03298 -0.00702 -0.41629 -0.31019 40 1PX 0.01675 -0.03054 -0.00519 -0.01562 -0.02094 41 1PY 0.00275 -0.03433 0.01493 -0.00277 -0.00062 42 1PZ -0.05382 0.07900 -0.02601 -0.08777 -0.00339 43 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 44 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 45 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00116 46 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00643 47 1D-2 -0.00227 0.00062 -0.00224 -0.00006 0.00124 48 16 O 1S 0.05734 -0.05199 -0.03146 0.41800 0.29732 49 1PX -0.03521 -0.04909 0.00429 -0.07438 -0.01837 50 1PY 0.03715 0.03395 -0.03241 0.25304 0.15722 51 1PZ 0.00895 0.05785 -0.01115 -0.02188 -0.04157 52 17 O 1S 0.06571 -0.01848 -0.00121 0.40028 0.31370 53 1PX 0.00670 -0.00849 -0.00029 -0.03158 -0.03583 54 1PY 0.00565 -0.00715 0.00758 -0.14191 -0.15217 55 1PZ -0.01140 0.02219 -0.01051 -0.13646 -0.11187 56 18 H 1S 0.16776 0.13581 -0.17389 0.08568 -0.13450 57 19 H 1S -0.13516 0.20957 -0.07440 -0.10493 0.18001 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S 0.06474 -0.05331 0.01708 0.04891 -0.03256 2 1PX 0.22168 0.17266 0.20517 -0.07228 0.13499 3 1PY 0.15026 -0.20802 0.29070 0.13078 -0.00033 4 1PZ 0.09522 0.21580 -0.00985 0.19767 0.06732 5 2 C 1S -0.09189 -0.02706 -0.21228 -0.01081 0.06878 6 1PX -0.11643 0.17191 -0.10946 -0.11266 -0.09381 7 1PY -0.15452 -0.16600 -0.14002 0.01971 -0.13605 8 1PZ -0.02313 0.17011 -0.05926 0.21456 0.02850 9 3 C 1S -0.10236 -0.02696 0.20188 0.05860 0.02356 10 1PX -0.15142 0.08167 0.16005 -0.10873 -0.12613 11 1PY 0.05268 0.27300 -0.03028 0.07564 0.08703 12 1PZ -0.09880 -0.01190 0.05994 0.20847 -0.02682 13 4 C 1S 0.06814 -0.05980 -0.02746 0.04068 -0.01660 14 1PX 0.25319 0.06630 -0.26019 -0.09831 0.07597 15 1PY 0.02640 0.32443 0.11955 0.11922 -0.06330 16 1PZ 0.14569 -0.02010 -0.21395 0.22742 0.09509 17 5 H 1S -0.18350 0.11601 0.24060 0.03691 -0.00008 18 6 H 1S 0.19353 0.16453 0.10400 0.08795 0.09196 19 7 C 1S -0.00558 0.08366 0.17286 0.01083 0.01850 20 1PX -0.00720 -0.23845 -0.00779 -0.08593 0.04006 21 1PY -0.27424 0.02783 0.20117 0.05542 0.01582 22 1PZ 0.07677 -0.16294 -0.07573 0.05897 0.05474 23 8 C 1S -0.00620 0.07844 -0.18115 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0.00267 -0.00281 0.00171 0.01162 0.01553 44 1D+1 -0.00337 -0.00290 0.00068 -0.01493 -0.01177 45 1D-1 0.01246 0.01549 0.00857 -0.01636 0.06066 46 1D+2 0.00075 0.00395 0.00908 -0.03260 -0.01042 47 1D-2 0.00188 -0.00698 0.00374 0.00076 0.02734 48 16 O 1S 0.01549 -0.02773 0.00325 -0.09497 0.27024 49 1PX -0.02269 -0.07668 -0.04002 0.45800 0.05675 50 1PY 0.06265 -0.00537 0.04536 -0.12515 0.48175 51 1PZ 0.09598 0.13691 0.01594 -0.15939 -0.00967 52 17 O 1S 0.00682 0.05618 -0.05057 0.08529 -0.25806 53 1PX 0.00313 -0.04401 -0.01648 0.29473 0.30334 54 1PY -0.02291 -0.05164 0.05082 0.00585 0.20709 55 1PZ 0.04023 0.00127 0.03775 -0.26844 0.35887 56 18 H 1S 0.07235 -0.22059 0.18061 0.03613 -0.04288 57 19 H 1S 0.18852 0.14151 -0.11888 0.11858 0.02532 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02744 -0.02139 0.01517 -0.03232 -0.04341 2 1PX 0.13816 -0.11003 -0.10606 -0.15904 0.01859 3 1PY 0.10659 -0.08611 -0.26428 0.25759 -0.12942 4 1PZ 0.09383 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-0.01243 0.00822 44 1D+1 -0.01743 0.00050 -0.03382 -0.02082 0.01473 45 1D-1 0.01007 0.00270 0.02944 0.00887 0.02582 46 1D+2 -0.04061 0.00252 -0.05452 -0.01555 0.00854 47 1D-2 -0.00600 0.00169 0.00103 0.00289 0.00701 48 16 O 1S -0.08605 0.05094 0.05633 0.05413 0.03582 49 1PX 0.12503 -0.02937 0.23422 0.11550 -0.12708 50 1PY -0.12784 0.06868 0.09120 0.10295 0.05871 51 1PZ 0.40024 -0.05098 0.28490 0.05776 0.02357 52 17 O 1S 0.20940 -0.04087 0.06794 0.02771 -0.06069 53 1PX -0.03623 0.02999 0.24971 0.14115 -0.10618 54 1PY -0.37234 0.03609 -0.27026 -0.14051 0.12736 55 1PZ 0.02241 0.05638 0.17382 0.10501 0.08067 56 18 H 1S 0.01231 -0.01761 -0.18787 0.29797 -0.17259 57 19 H 1S 0.07337 0.09707 -0.20752 0.17890 0.18921 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42443 1 1 C 1S 0.00245 -0.03784 -0.02884 -0.02395 -0.01988 2 1PX -0.18272 0.15953 0.14550 0.05424 -0.04852 3 1PY 0.14395 0.09796 -0.07638 0.13259 0.01233 4 1PZ -0.00640 0.21880 -0.17710 -0.08409 -0.15181 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0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826670 Mulliken charges: 1 1 C -0.101510 2 C -0.141884 3 C 0.191570 4 C -0.529635 5 H 0.143519 6 H 0.151141 7 C -0.079287 8 C -0.243016 9 H 0.173596 10 C -0.058298 11 C -0.209049 12 H 0.161787 13 H 0.142548 14 H 0.153603 15 S 1.191532 16 O -0.645453 17 O -0.621916 18 H 0.147421 19 H 0.173330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.197052 2 C -0.141884 3 C 0.191570 4 C -0.182709 7 C 0.064232 8 C -0.081228 10 C 0.084251 11 C -0.055446 15 S 1.191532 16 O -0.645453 17 O -0.621916 APT charges: 1 1 C 0.035346 2 C -0.389261 3 C 0.421818 4 C -0.820321 5 H 0.161270 6 H 0.133650 7 C 0.002258 8 C -0.377294 9 H 0.226169 10 C 0.092192 11 C -0.388828 12 H 0.181020 13 H 0.172869 14 H 0.194631 15 S 1.084065 16 O -0.518806 17 O -0.584864 18 H 0.187670 19 H 0.186407 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356666 2 C -0.389261 3 C 0.421818 4 C -0.407745 7 C 0.163528 8 C -0.196274 10 C 0.265061 11 C -0.194197 15 S 1.084065 16 O -0.518806 17 O -0.584864 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4340 Y= 1.3979 Z= 2.4955 Tot= 2.8931 N-N= 3.410623781713D+02 E-N=-6.107049051351D+02 KE=-3.438852796448D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166870 -0.910252 2 O -1.097432 -1.073338 3 O -1.081542 -0.901467 4 O -1.015899 -1.014809 5 O -0.989765 -1.004418 6 O -0.902936 -0.910539 7 O -0.846325 -0.860951 8 O -0.773033 -0.778208 9 O -0.746394 -0.663263 10 O -0.713352 -0.678501 11 O -0.633006 -0.623531 12 O -0.610604 -0.581180 13 O -0.591273 -0.608802 14 O -0.564093 -0.457038 15 O -0.542226 -0.411893 16 O -0.534582 -0.438519 17 O -0.527146 -0.524042 18 O -0.517155 -0.439442 19 O -0.510289 -0.510857 20 O -0.496225 -0.483937 21 O -0.478661 -0.444152 22 O -0.454125 -0.442673 23 O -0.439599 -0.332748 24 O -0.433489 -0.429642 25 O -0.424428 -0.287684 26 O -0.399856 -0.381525 27 O -0.378278 -0.372102 28 O -0.341873 -0.293124 29 O -0.310618 -0.335628 30 V -0.035474 -0.293168 31 V -0.008128 -0.172494 32 V 0.022675 -0.138750 33 V 0.031839 -0.272286 34 V 0.045122 -0.197316 35 V 0.093210 -0.224289 36 V 0.104201 -0.046647 37 V 0.140923 -0.216700 38 V 0.143110 -0.210922 39 V 0.158656 -0.229721 40 V 0.169282 -0.198195 41 V 0.181686 -0.213865 42 V 0.187312 -0.207654 43 V 0.193703 -0.211951 44 V 0.206812 -0.223424 45 V 0.208168 -0.236789 46 V 0.212829 -0.253318 47 V 0.214349 -0.248327 48 V 0.214705 -0.242277 49 V 0.223192 -0.221082 50 V 0.224974 -0.220833 51 V 0.226757 -0.233533 52 V 0.233127 -0.242233 53 V 0.284583 -0.064574 54 V 0.294019 -0.120918 55 V 0.300060 -0.096017 56 V 0.305212 -0.103163 57 V 0.335987 -0.038831 Total kinetic energy from orbitals=-3.438852796448D+01 Exact polarizability: 132.278 0.507 127.166 18.901 -2.746 59.988 Approx polarizability: 99.483 5.267 124.274 19.023 1.582 50.904 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 --- -333.5921 -1.5197 -0.7378 -0.0415 0.1731 0.7853 Low frequencies --- 1.7365 63.4722 84.1344 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2334764 16.0783343 44.7191294 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 -- -333.5921 63.4722 84.1344 Red. masses -- 7.0649 7.4411 5.2920 Frc consts -- 0.4632 0.0177 0.0221 IR Inten -- 32.7273 1.6149 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.17 -0.22 0.01 0.02 0.07 0.01 0.06 0.03 2 6 0.03 -0.07 -0.04 0.06 -0.01 0.02 -0.01 0.06 0.08 3 6 0.00 0.00 -0.06 0.03 0.02 0.10 0.06 0.05 0.01 4 6 0.22 -0.01 -0.26 0.03 0.04 0.10 0.05 0.08 0.05 5 1 0.05 0.00 0.02 0.21 -0.12 -0.26 -0.18 0.11 0.32 6 1 -0.05 0.00 0.14 -0.04 0.05 0.12 0.09 0.04 -0.05 7 6 0.05 -0.01 0.01 0.16 -0.09 -0.15 -0.06 0.07 0.16 8 6 0.01 0.02 0.02 0.03 0.01 0.15 0.20 -0.02 -0.17 9 1 0.15 -0.02 -0.25 0.03 0.06 0.15 0.08 0.09 0.04 10 6 -0.01 0.02 0.01 0.12 -0.06 0.00 0.22 -0.04 -0.20 11 6 0.00 0.00 0.02 0.21 -0.11 -0.18 0.06 0.01 0.01 12 1 0.00 0.02 0.02 -0.04 0.05 0.29 0.30 -0.05 -0.31 13 1 0.00 0.01 0.02 0.13 -0.07 0.01 0.34 -0.10 -0.38 14 1 0.00 0.04 0.04 0.30 -0.18 -0.32 0.03 0.01 0.04 15 16 -0.09 0.01 0.13 -0.10 -0.02 -0.04 -0.08 -0.02 0.00 16 8 -0.30 0.10 0.15 0.08 0.04 0.14 -0.11 -0.04 -0.13 17 8 -0.03 0.05 0.02 -0.42 0.14 -0.16 -0.17 -0.14 0.16 18 1 0.44 -0.26 -0.40 0.04 0.00 0.04 -0.04 0.06 0.05 19 1 -0.03 -0.04 0.06 0.07 0.06 0.03 -0.01 0.10 0.09 4 5 6 A A A Frequencies -- 115.1467 176.7974 224.0686 Red. masses -- 6.5540 8.9254 4.8694 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6424 1.3584 19.2334 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 2 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 5 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.17 6 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 7 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 8 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 9 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 10 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 11 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 12 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 13 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 14 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 15 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 16 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 17 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 18 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 19 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.7058 295.1687 304.7371 Red. masses -- 3.9089 14.1858 9.0921 Frc consts -- 0.1357 0.7282 0.4975 IR Inten -- 0.1943 60.1495 71.1370 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 2 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 3 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 4 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 5 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 0.04 0.00 -0.11 6 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 7 6 -0.14 0.04 0.16 0.05 0.01 -0.05 -0.01 0.01 -0.07 8 6 -0.15 0.05 0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 9 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 10 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 11 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 -0.07 0.04 0.02 12 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 13 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 14 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 15 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 -0.01 -0.18 16 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 17 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 18 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 19 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 10 11 12 A A A Frequencies -- 348.7868 420.3124 434.7385 Red. masses -- 2.7519 2.6372 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2901 2.7063 9.3427 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 2 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 5 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 6 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 7 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 8 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 9 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 10 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 11 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 12 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 13 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 14 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 15 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 16 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 17 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 19 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 13 14 15 A A A Frequencies -- 448.0667 490.1013 558.0269 Red. masses -- 2.8209 4.8933 6.7870 Frc consts -- 0.3337 0.6925 1.2452 IR Inten -- 6.1055 0.6701 1.6889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.02 0.07 0.21 0.00 -0.12 -0.10 -0.07 2 6 -0.11 0.01 0.19 0.15 0.10 0.08 -0.15 -0.04 -0.07 3 6 -0.12 0.03 0.21 -0.16 -0.04 -0.11 -0.14 -0.07 -0.05 4 6 0.06 0.03 -0.07 -0.13 0.12 -0.13 -0.14 -0.03 -0.10 5 1 0.36 -0.14 -0.46 0.10 -0.08 0.02 -0.01 0.31 -0.13 6 1 -0.08 0.11 0.02 0.14 0.40 -0.09 -0.13 -0.12 -0.07 7 6 0.09 -0.05 -0.12 0.17 -0.04 0.10 -0.02 0.34 -0.11 8 6 0.02 -0.01 -0.06 -0.13 -0.16 -0.02 0.11 -0.30 0.15 9 1 0.17 0.00 -0.23 0.02 0.21 0.01 -0.11 -0.03 -0.13 10 6 0.00 0.01 -0.03 -0.11 -0.18 -0.05 0.24 0.08 0.14 11 6 -0.07 0.04 0.07 0.16 -0.05 0.14 0.22 0.12 0.12 12 1 0.19 -0.09 -0.37 -0.05 -0.11 0.03 0.13 -0.30 0.09 13 1 0.13 -0.04 -0.23 -0.16 -0.07 -0.18 0.10 0.23 0.00 14 1 -0.09 0.07 0.10 0.16 0.12 0.15 0.17 -0.14 0.13 15 16 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 16 8 0.06 0.01 -0.03 -0.03 -0.01 0.01 0.00 0.00 0.01 17 8 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 18 1 0.07 -0.16 -0.26 -0.12 0.15 -0.09 -0.07 -0.11 -0.10 19 1 0.04 0.01 -0.02 -0.27 0.30 -0.23 -0.14 -0.03 -0.10 16 17 18 A A A Frequencies -- 702.8857 711.1019 747.8661 Red. masses -- 1.1925 2.2619 1.1284 Frc consts -- 0.3471 0.6739 0.3718 IR Inten -- 23.6100 0.2227 5.8925 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 2 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 3 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 5 1 0.17 -0.08 -0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 6 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 7 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 8 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 9 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 10 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 11 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 12 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 13 1 0.10 -0.04 -0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 14 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 18 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.6035 821.9253 853.9944 Red. masses -- 1.2638 5.8124 2.9231 Frc consts -- 0.4917 2.3135 1.2560 IR Inten -- 41.4986 3.1835 32.6603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.11 0.11 0.05 -0.07 -0.13 0.01 2 6 0.02 -0.01 -0.05 0.10 0.03 0.05 -0.01 -0.14 0.01 3 6 0.03 -0.01 -0.05 -0.10 -0.05 -0.06 -0.06 0.10 -0.07 4 6 0.00 0.00 0.03 -0.14 0.00 -0.09 -0.10 0.07 -0.07 5 1 0.17 -0.07 -0.26 0.10 -0.16 0.13 0.15 -0.03 0.18 6 1 -0.16 0.05 0.15 0.13 0.29 0.03 -0.12 0.15 0.03 7 6 -0.04 0.02 0.05 -0.02 -0.23 0.06 0.10 -0.08 0.08 8 6 -0.03 0.01 0.05 0.10 -0.17 0.12 0.05 0.16 0.00 9 1 0.11 -0.02 -0.13 -0.04 0.05 -0.02 -0.55 -0.02 0.03 10 6 -0.03 0.01 0.04 0.22 0.26 0.08 0.03 0.03 0.01 11 6 -0.03 0.01 0.05 -0.28 0.04 -0.20 0.06 -0.01 0.03 12 1 0.13 -0.05 -0.20 -0.01 -0.23 -0.01 0.17 0.18 0.00 13 1 0.27 -0.12 -0.43 0.28 0.16 0.11 0.10 -0.05 0.08 14 1 0.33 -0.13 -0.48 -0.26 -0.07 -0.19 0.06 0.13 0.06 15 16 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.03 0.01 16 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 17 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.08 -0.05 18 1 0.09 -0.02 -0.06 0.02 0.05 -0.05 -0.52 -0.14 0.02 19 1 -0.20 0.00 0.24 -0.30 0.15 -0.12 -0.11 -0.12 0.17 22 23 24 A A A Frequencies -- 894.0791 898.2614 948.7360 Red. masses -- 2.8734 1.9764 1.5131 Frc consts -- 1.3533 0.9396 0.8024 IR Inten -- 59.4407 44.0284 4.0254 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 2 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 5 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 6 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 7 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 8 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 9 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 10 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 11 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 12 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 13 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 14 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 15 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 16 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 17 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 18 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 19 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 25 26 27 A A A Frequencies -- 958.9945 962.0429 985.2754 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8416 0.8296 0.9641 IR Inten -- 3.9183 2.9363 2.9933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 2 6 -0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 3 6 0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.03 0.12 0.02 0.00 0.02 0.01 0.01 0.01 0.00 5 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 6 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 7 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 8 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 9 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 10 6 0.00 0.01 -0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 11 6 0.02 0.01 -0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 12 1 0.06 -0.16 -0.21 -0.22 0.03 0.27 0.21 -0.10 -0.34 13 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 14 1 -0.14 0.19 0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 17 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 0.19 0.11 0.11 0.22 0.16 0.17 0.03 0.01 0.01 19 1 0.37 -0.34 0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 28 29 30 A A A Frequencies -- 1037.4849 1054.7770 1106.1963 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.2230 6.1939 5.2006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 5 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 6 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 7 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 8 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 9 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 11 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 12 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 13 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 14 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 17 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 19 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 31 32 33 A A A Frequencies -- 1167.2149 1185.7639 1194.5097 Red. masses -- 1.3588 13.5003 1.0618 Frc consts -- 1.0907 11.1838 0.8927 IR Inten -- 6.2883 185.3494 2.8642 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 -0.01 0.00 -0.01 2 6 -0.05 0.05 -0.06 0.00 0.05 0.00 0.02 -0.03 0.02 3 6 0.02 0.08 0.00 0.01 0.01 0.01 0.01 0.04 0.00 4 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 5 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 0.25 0.09 0.15 6 1 0.02 0.05 -0.02 -0.21 0.15 0.18 -0.01 -0.04 0.00 7 6 0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 -0.01 0.00 8 6 0.01 -0.06 0.02 0.01 -0.01 0.00 -0.02 0.00 -0.01 9 1 0.18 0.03 0.09 -0.01 0.03 0.13 0.02 0.01 0.01 10 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.28 0.06 0.16 0.05 0.03 0.07 0.24 0.12 0.12 13 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 -0.34 0.41 -0.34 14 1 0.13 0.54 -0.06 0.07 0.31 -0.04 -0.14 -0.62 0.08 15 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 0.01 0.00 16 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 17 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 -0.01 -0.01 18 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 0.03 0.01 0.01 19 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 -0.03 0.03 -0.02 34 35 36 A A A Frequencies -- 1272.7782 1307.3354 1322.7571 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4730 20.4043 25.6496 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 2 6 -0.06 0.05 -0.06 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 3 6 0.04 0.10 0.00 -0.04 0.02 -0.03 -0.03 -0.06 -0.01 4 6 0.01 -0.03 0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 5 1 0.54 0.19 0.31 0.08 0.00 0.05 0.20 0.07 0.11 6 1 0.01 0.08 -0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 7 6 0.00 -0.03 0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.02 8 6 0.01 -0.03 0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 9 1 0.07 0.00 0.02 0.52 0.24 0.34 0.14 0.08 0.10 10 6 0.01 -0.03 0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 11 6 0.01 -0.02 0.01 0.01 0.01 0.01 0.01 -0.05 0.02 12 1 -0.57 -0.27 -0.30 0.07 0.03 0.04 0.08 0.06 0.04 13 1 -0.05 0.04 -0.04 0.14 -0.15 0.13 -0.05 0.10 -0.06 14 1 0.03 0.08 0.00 -0.03 -0.19 0.03 0.07 0.20 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 -0.05 -0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 19 1 -0.09 0.11 -0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 37 38 39 A A A Frequencies -- 1359.2588 1382.5786 1446.7179 Red. masses -- 1.8926 1.9372 6.5336 Frc consts -- 2.0602 2.1817 8.0569 IR Inten -- 5.7056 10.9845 22.7873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 2 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 5 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 6 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 7 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 8 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.16 -0.18 -0.06 9 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 10 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 11 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 12 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 13 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 14 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 19 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1575.2096 1650.1076 1661.8388 Red. masses -- 8.4136 9.6651 9.8383 Frc consts -- 12.3000 15.5054 16.0085 IR Inten -- 116.1984 76.1469 9.7743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 2 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.18 0.03 3 6 0.34 -0.20 0.24 0.43 -0.03 0.24 0.08 -0.02 0.04 4 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 5 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 6 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 7 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 8 6 -0.16 -0.01 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 9 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 10 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 -0.31 0.18 -0.25 11 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 12 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 13 1 0.08 -0.02 0.05 -0.01 -0.11 0.02 -0.18 -0.03 -0.11 14 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 15 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 19 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 43 44 45 A A A Frequencies -- 1735.5436 2708.0853 2717.0774 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0521 4.7361 4.7624 IR Inten -- 37.1693 39.7859 50.7914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 2 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 5 1 0.10 -0.13 0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 6 1 -0.01 -0.01 0.02 0.56 0.06 0.56 0.01 0.00 0.01 7 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 10 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 -0.18 0.03 0.00 0.01 0.00 0.01 -0.06 0.02 13 1 0.02 -0.26 0.08 0.00 0.00 0.00 0.01 0.02 0.00 14 1 0.08 -0.22 0.12 0.01 0.00 0.01 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.01 0.01 -0.53 0.29 0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.44 0.52 0.42 46 47 48 A A A Frequencies -- 2744.2732 2747.3613 2756.1431 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8559 53.2251 80.6416 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 6 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 7 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 8 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 9 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 10 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 11 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 12 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 13 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 14 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 19 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.7917 2765.5184 2775.8946 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7552 4.8364 4.7822 IR Inten -- 212.3052 203.1841 125.2983 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 5 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 6 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 7 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 8 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 9 1 0.02 -0.08 0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 10 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 11 6 0.02 0.00 0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 12 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 13 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 0.08 0.09 0.03 14 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.61 0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 19 1 0.03 0.04 0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.787962226.028062619.95272 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03327 Z -0.02943 0.03286 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65757 0.81075 0.68884 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.6 (Joules/Mol) 82.82974 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.32 121.05 165.67 254.37 322.38 (Kelvin) 349.20 424.68 438.45 501.83 604.73 625.49 644.67 705.15 802.88 1011.29 1023.12 1076.01 1169.15 1182.57 1228.71 1286.38 1292.40 1365.02 1379.78 1384.16 1417.59 1492.71 1517.59 1591.57 1679.36 1706.05 1718.63 1831.24 1880.96 1903.15 1955.67 1989.22 2081.50 2266.37 2374.13 2391.01 2497.06 3896.33 3909.26 3948.39 3952.84 3965.47 3973.60 3978.96 3993.89 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.273 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.777 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720827D-44 -44.142169 -101.641101 Total V=0 0.373577D+17 16.572380 38.159314 Vib (Bot) 0.933440D-58 -58.029913 -133.618814 Vib (Bot) 1 0.325209D+01 0.512162 1.179297 Vib (Bot) 2 0.244619D+01 0.388490 0.894530 Vib (Bot) 3 0.177671D+01 0.249617 0.574765 Vib (Bot) 4 0.113730D+01 0.055873 0.128653 Vib (Bot) 5 0.881265D+00 -0.054893 -0.126397 Vib (Bot) 6 0.806895D+00 -0.093183 -0.214562 Vib (Bot) 7 0.646040D+00 -0.189741 -0.436894 Vib (Bot) 8 0.622395D+00 -0.205934 -0.474181 Vib (Bot) 9 0.529391D+00 -0.276223 -0.636028 Vib (Bot) 10 0.417660D+00 -0.379178 -0.873089 Vib (Bot) 11 0.399304D+00 -0.398696 -0.918032 Vib (Bot) 12 0.383327D+00 -0.416431 -0.958867 Vib (Bot) 13 0.338280D+00 -0.470724 -1.083882 Vib (Bot) 14 0.279056D+00 -0.554308 -1.276341 Vib (V=0) 0.483766D+03 2.684635 6.181601 Vib (V=0) 1 0.379030D+01 0.578674 1.332445 Vib (V=0) 2 0.299676D+01 0.476652 1.097533 Vib (V=0) 3 0.234573D+01 0.370278 0.852596 Vib (V=0) 4 0.174235D+01 0.241136 0.555237 Vib (V=0) 5 0.151323D+01 0.179904 0.414244 Vib (V=0) 6 0.144925D+01 0.161144 0.371047 Vib (V=0) 7 0.131693D+01 0.119561 0.275300 Vib (V=0) 8 0.129836D+01 0.113394 0.261100 Vib (V=0) 9 0.122819D+01 0.089264 0.205538 Vib (V=0) 10 0.115149D+01 0.061260 0.141057 Vib (V=0) 11 0.113988D+01 0.056858 0.130921 Vib (V=0) 12 0.113003D+01 0.053091 0.122245 Vib (V=0) 13 0.110368D+01 0.042844 0.098653 Vib (V=0) 14 0.107260D+01 0.030438 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902049D+06 5.955230 13.712424 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010752 0.000003224 0.000008085 2 6 0.000005960 -0.000015183 0.000004997 3 6 0.000000043 0.000001859 -0.000007098 4 6 -0.000008915 0.000002516 0.000006969 5 1 0.000000000 -0.000000164 -0.000000166 6 1 -0.000000899 0.000002179 -0.000006993 7 6 -0.000002275 0.000000822 -0.000003803 8 6 -0.000000444 0.000000317 0.000000929 9 1 0.000009032 -0.000000935 -0.000007666 10 6 0.000000143 0.000001468 0.000000073 11 6 0.000000583 -0.000001975 0.000000005 12 1 -0.000000313 0.000000039 0.000000658 13 1 -0.000000121 0.000000070 0.000000057 14 1 -0.000000252 -0.000000052 -0.000000173 15 16 0.000000244 -0.000011070 -0.000001804 16 8 0.000001367 0.000015667 0.000004277 17 8 -0.000000282 0.000000858 0.000002493 18 1 0.000002697 0.000002344 -0.000002044 19 1 0.000004185 -0.000001984 0.000001205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015667 RMS 0.000004836 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012930 RMS 0.000002749 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 --- -0.02333 0.00302 0.00603 0.00838 0.01068 Eigenvalues --- 0.01306 0.01409 0.01567 0.01893 0.02008 Eigenvalues --- 0.02048 0.02275 0.02318 0.02726 0.02926 Eigenvalues --- 0.03033 0.03087 0.04085 0.04553 0.05109 Eigenvalues --- 0.05436 0.05722 0.06583 0.08494 0.10332 Eigenvalues --- 0.10932 0.10986 0.11104 0.11193 0.13821 Eigenvalues --- 0.14791 0.14999 0.16423 0.23648 0.26025 Eigenvalues --- 0.26167 0.26245 0.27147 0.27331 0.27780 Eigenvalues --- 0.28033 0.32124 0.36525 0.39520 0.41758 Eigenvalues --- 0.44320 0.51166 0.60581 0.63248 0.64199 Eigenvalues --- 0.70896 Eigenvectors required to have negative eigenvalues: R3 R10 D1 D2 D19 1 -0.68409 -0.46307 -0.27730 -0.24328 0.19425 R13 D22 A17 R20 R1 1 -0.15234 0.14780 0.10209 0.09714 0.07755 Angle between quadratic step and forces= 63.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011658 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58597 0.00001 0.00000 0.00001 0.00001 2.58598 R2 2.04946 0.00000 0.00000 0.00002 0.00002 2.04948 R3 3.97409 0.00000 0.00000 0.00003 0.00003 3.97413 R4 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R5 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R6 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R7 2.59704 -0.00001 0.00000 -0.00003 -0.00003 2.59701 R8 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R9 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R10 4.39509 0.00000 0.00000 0.00026 0.00026 4.39536 R11 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04794 R12 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R13 4.08139 0.00000 0.00000 0.00014 0.00014 4.08153 R14 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R15 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R16 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R17 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R18 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R19 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R20 2.74353 0.00001 0.00000 0.00002 0.00002 2.74355 R21 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.16417 0.00000 0.00000 -0.00001 -0.00001 2.16416 A2 1.70428 0.00000 0.00000 0.00000 0.00000 1.70428 A3 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A4 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A5 1.74815 0.00000 0.00000 0.00003 0.00003 1.74819 A6 2.11243 0.00000 0.00000 0.00001 0.00001 2.11244 A7 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A8 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A9 2.12207 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A11 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A12 2.11790 0.00000 0.00000 -0.00004 -0.00004 2.11786 A13 1.66528 0.00000 0.00000 -0.00009 -0.00009 1.66519 A14 2.14317 0.00000 0.00000 0.00001 0.00001 2.14319 A15 1.81858 0.00001 0.00000 0.00026 0.00026 1.81885 A16 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A17 1.55027 0.00000 0.00000 -0.00009 -0.00009 1.55018 A18 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A19 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A20 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A21 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A22 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A23 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A24 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A25 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A26 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A27 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A28 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A29 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A30 1.67784 0.00000 0.00000 0.00000 0.00000 1.67785 A31 1.83786 0.00000 0.00000 0.00008 0.00008 1.83794 A32 2.27720 0.00000 0.00000 -0.00005 -0.00005 2.27715 A33 2.11824 0.00000 0.00000 -0.00007 -0.00007 2.11817 A34 1.98696 0.00000 0.00000 0.00001 0.00001 1.98698 D1 -0.37595 0.00000 0.00000 0.00005 0.00005 -0.37590 D2 2.89230 0.00000 0.00000 -0.00006 -0.00006 2.89224 D3 1.03550 0.00000 0.00000 0.00012 0.00012 1.03562 D4 -1.97944 0.00000 0.00000 0.00001 0.00001 -1.97943 D5 2.90572 0.00000 0.00000 0.00016 0.00016 2.90588 D6 -0.10922 0.00000 0.00000 0.00005 0.00005 -0.10917 D7 -0.69744 0.00000 0.00000 0.00016 0.00016 -0.69728 D8 -2.87524 0.00000 0.00000 0.00015 0.00015 -2.87509 D9 -0.02144 0.00000 0.00000 -0.00010 -0.00010 -0.02154 D10 -3.03835 0.00000 0.00000 -0.00009 -0.00009 -3.03844 D11 2.99649 0.00000 0.00000 0.00001 0.00001 2.99649 D12 -0.02043 0.00000 0.00000 0.00002 0.00002 -0.02041 D13 -0.09956 0.00000 0.00000 0.00010 0.00010 -0.09946 D14 3.05274 0.00000 0.00000 0.00010 0.00010 3.05284 D15 -3.11817 0.00000 0.00000 -0.00001 -0.00001 -3.11818 D16 0.03414 0.00000 0.00000 -0.00001 -0.00001 0.03413 D17 -3.06032 -0.00001 0.00000 -0.00020 -0.00020 -3.06052 D18 -1.13602 0.00000 0.00000 0.00004 0.00004 -1.13598 D19 0.47132 0.00000 0.00000 -0.00013 -0.00013 0.47120 D20 -0.04694 -0.00001 0.00000 -0.00022 -0.00022 -0.04716 D21 1.87736 0.00000 0.00000 0.00003 0.00003 1.87739 D22 -2.79848 0.00000 0.00000 -0.00014 -0.00014 -2.79862 D23 -0.00305 0.00000 0.00000 -0.00001 -0.00001 -0.00306 D24 3.14003 0.00000 0.00000 -0.00003 -0.00003 3.14000 D25 -3.02145 0.00000 0.00000 0.00000 0.00000 -3.02145 D26 0.12163 0.00000 0.00000 -0.00002 -0.00002 0.12161 D27 1.11020 0.00000 0.00000 0.00016 0.00016 1.11036 D28 -1.24476 0.00000 0.00000 0.00018 0.00018 -1.24458 D29 -3.00419 0.00000 0.00000 0.00016 0.00016 -3.00404 D30 0.92403 0.00000 0.00000 0.00018 0.00018 0.92421 D31 -1.03368 0.00000 0.00000 0.00016 0.00016 -1.03352 D32 2.89455 0.00000 0.00000 0.00018 0.00018 2.89472 D33 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.02336 D34 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D35 3.12942 0.00000 0.00000 -0.00001 -0.00001 3.12942 D36 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D37 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D38 -3.13226 0.00000 0.00000 -0.00001 -0.00001 -3.13227 D39 -3.12842 0.00000 0.00000 0.00002 0.00002 -3.12840 D40 0.00779 0.00000 0.00000 0.00001 0.00001 0.00780 D41 -0.00156 0.00000 0.00000 0.00001 0.00001 -0.00155 D42 3.13266 0.00000 0.00000 0.00001 0.00001 3.13267 D43 -3.13796 0.00000 0.00000 0.00002 0.00002 -3.13795 D44 -0.00375 0.00000 0.00000 0.00002 0.00002 -0.00373 D45 -0.24542 0.00000 0.00000 -0.00019 -0.00019 -0.24561 D46 0.31754 0.00000 0.00000 -0.00019 -0.00019 0.31735 D47 1.78165 0.00000 0.00000 -0.00010 -0.00010 1.78155 D48 2.34461 0.00000 0.00000 -0.00010 -0.00010 2.34451 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000568 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-5.352571D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3684 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0845 -DE/DX = 0.0 ! ! R3 R(1,16) 2.103 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0833 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4597 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3743 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0827 -DE/DX = 0.0 ! ! R10 R(4,15) 2.3258 -DE/DX = 0.0 ! ! R11 R(4,19) 1.0837 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,16) 2.1598 -DE/DX = 0.0 ! ! R14 R(7,11) 1.3536 -DE/DX = 0.0 ! ! R15 R(8,10) 1.354 -DE/DX = 0.0 ! ! R16 R(8,12) 1.0896 -DE/DX = 0.0 ! ! R17 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R18 R(10,13) 1.0901 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0878 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.9976 -DE/DX = 0.0 ! ! A2 A(2,1,16) 97.6478 -DE/DX = 0.0 ! ! A3 A(2,1,18) 122.2077 -DE/DX = 0.0 ! ! A4 A(6,1,18) 113.3652 -DE/DX = 0.0 ! ! A5 A(16,1,18) 100.1618 -DE/DX = 0.0 ! ! A6 A(1,2,3) 121.0336 -DE/DX = 0.0 ! ! A7 A(1,2,7) 120.5032 -DE/DX = 0.0 ! ! A8 A(3,2,7) 118.0786 -DE/DX = 0.0 ! ! A9 A(2,3,4) 121.5859 -DE/DX = 0.0 ! ! A10 A(2,3,8) 117.5742 -DE/DX = 0.0 ! ! A11 A(4,3,8) 120.4496 -DE/DX = 0.0 ! ! A12 A(3,4,9) 121.3469 -DE/DX = 0.0 ! ! A13 A(3,4,15) 95.4135 -DE/DX = 0.0 ! ! A14 A(3,4,19) 122.7948 -DE/DX = 0.0 ! ! A15 A(9,4,15) 104.197 -DE/DX = 0.0 ! ! A16 A(9,4,19) 112.4715 -DE/DX = 0.0 ! ! A17 A(15,4,19) 88.8242 -DE/DX = 0.0 ! ! A18 A(2,7,5) 116.964 -DE/DX = 0.0 ! ! A19 A(2,7,11) 121.683 -DE/DX = 0.0 ! ! A20 A(5,7,11) 121.3501 -DE/DX = 0.0 ! ! A21 A(3,8,10) 121.6003 -DE/DX = 0.0 ! ! A22 A(3,8,12) 117.0388 -DE/DX = 0.0 ! ! A23 A(10,8,12) 121.3608 -DE/DX = 0.0 ! ! A24 A(8,10,11) 120.815 -DE/DX = 0.0 ! ! A25 A(8,10,13) 121.5221 -DE/DX = 0.0 ! ! A26 A(11,10,13) 117.6622 -DE/DX = 0.0 ! ! A27 A(7,11,10) 120.2222 -DE/DX = 0.0 ! ! A28 A(7,11,14) 121.8864 -DE/DX = 0.0 ! ! A29 A(10,11,14) 117.8899 -DE/DX = 0.0 ! ! A30 A(4,15,16) 96.1333 -DE/DX = 0.0 ! ! A31 A(4,15,17) 105.3018 -DE/DX = 0.0 ! ! A32 A(16,15,17) 130.4738 -DE/DX = 0.0 ! ! A33 A(1,16,15) 121.3661 -DE/DX = 0.0 ! ! A34 A(6,16,15) 113.8446 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -21.5403 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 165.7165 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 59.3297 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -113.4134 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 166.4854 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -6.2577 -DE/DX = 0.0 ! ! D7 D(2,1,16,15) -39.9603 -DE/DX = 0.0 ! ! D8 D(18,1,16,15) -164.7392 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.2283 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -174.0849 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 171.686 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -1.1706 -DE/DX = 0.0 ! ! D13 D(1,2,7,5) -5.7045 -DE/DX = 0.0 ! ! D14 D(1,2,7,11) 174.9094 -DE/DX = 0.0 ! ! D15 D(3,2,7,5) -178.6579 -DE/DX = 0.0 ! ! D16 D(3,2,7,11) 1.956 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) -175.3434 -DE/DX = 0.0 ! ! D18 D(2,3,4,15) -65.0892 -DE/DX = 0.0 ! ! D19 D(2,3,4,19) 27.0049 -DE/DX = 0.0 ! ! D20 D(8,3,4,9) -2.6895 -DE/DX = 0.0 ! ! D21 D(8,3,4,15) 107.5647 -DE/DX = 0.0 ! ! D22 D(8,3,4,19) -160.3413 -DE/DX = 0.0 ! ! D23 D(2,3,8,10) -0.1745 -DE/DX = 0.0 ! ! D24 D(2,3,8,12) 179.9105 -DE/DX = 0.0 ! ! D25 D(4,3,8,10) -173.1163 -DE/DX = 0.0 ! ! D26 D(4,3,8,12) 6.9687 -DE/DX = 0.0 ! ! D27 D(3,4,15,16) 63.6099 -DE/DX = 0.0 ! ! D28 D(3,4,15,17) -71.3193 -DE/DX = 0.0 ! ! D29 D(9,4,15,16) -172.1276 -DE/DX = 0.0 ! ! D30 D(9,4,15,17) 52.9433 -DE/DX = 0.0 ! ! D31 D(19,4,15,16) -59.2256 -DE/DX = 0.0 ! ! D32 D(19,4,15,17) 165.8452 -DE/DX = 0.0 ! ! D33 D(2,7,11,10) -1.3379 -DE/DX = 0.0 ! ! D34 D(2,7,11,14) 179.1021 -DE/DX = 0.0 ! ! D35 D(5,7,11,10) 179.3028 -DE/DX = 0.0 ! ! D36 D(5,7,11,14) -0.2572 -DE/DX = 0.0 ! ! D37 D(3,8,10,11) 0.8434 -DE/DX = 0.0 ! ! D38 D(3,8,10,13) -179.4653 -DE/DX = 0.0 ! ! D39 D(12,8,10,11) -179.2453 -DE/DX = 0.0 ! ! D40 D(12,8,10,13) 0.4461 -DE/DX = 0.0 ! ! D41 D(8,10,11,7) -0.0892 -DE/DX = 0.0 ! ! D42 D(8,10,11,14) 179.4881 -DE/DX = 0.0 ! ! D43 D(13,10,11,7) -179.7921 -DE/DX = 0.0 ! ! D44 D(13,10,11,14) -0.2148 -DE/DX = 0.0 ! ! D45 D(4,15,16,1) -14.0616 -DE/DX = 0.0 ! ! D46 D(4,15,16,6) 18.1937 -DE/DX = 0.0 ! ! D47 D(17,15,16,1) 102.0812 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 18:08:31 2017.