Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6292. 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 22-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\DA_exo_opt2_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99795 -0.93121 -0.16242 C 1.72483 -1.48983 -0.04102 C 0.60529 -0.66517 0.16355 C 0.77936 0.73128 0.22361 C 2.06024 1.28433 0.09793 C 3.16863 0.45578 -0.08655 H -0.96974 -1.33992 1.43937 H 3.86158 -1.57715 -0.31536 H 1.60149 -2.56972 -0.09706 C -0.7377 -1.26649 0.35337 C -0.42656 1.61472 0.37208 H 2.1927 2.36483 0.14226 H 4.16338 0.88826 -0.17672 H -0.23391 2.67071 0.09447 O -3.15752 -0.32499 0.52763 O -1.41819 1.21116 -0.58015 S -2.08742 -0.32514 -0.47291 H -0.8537 1.58281 1.3929 H -0.78956 -2.30738 -0.01659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4837 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1129 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.8414 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1059 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1087 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.107 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.465 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.6792 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2146 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8769 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9085 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2966 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7405 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.961 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3068 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1234 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5457 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0389 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.212 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7105 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2316 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.938 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8303 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9011 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0502 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0479 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.8957 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 113.5092 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 112.4032 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 108.5889 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7474 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 107.2584 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 113.3204 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 108.9204 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 112.576 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 102.833 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9886 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 109.7355 calculate D2E/DX2 analytically ! ! A31 A(11,16,17) 119.4114 calculate D2E/DX2 analytically ! ! A32 A(10,17,15) 103.2382 calculate D2E/DX2 analytically ! ! A33 A(10,17,16) 101.7858 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 109.5513 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2531 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.7452 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6638 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1718 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6349 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7017 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4482 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2153 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9914 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.2314 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5177 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.2595 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8506 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 176.9046 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 177.3645 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8803 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 96.9642 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) -141.2243 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -19.268 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -81.2364 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) 40.5752 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 162.5315 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0277 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8545 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.7487 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.1335 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -161.8986 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -48.1046 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 73.8403 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 15.8411 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 129.6351 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -108.42 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.7739 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.5626 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.1085 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.555 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) -137.4119 calculate D2E/DX2 analytically ! ! D38 D(3,10,17,16) -23.8164 calculate D2E/DX2 analytically ! ! D39 D(7,10,17,15) -14.8752 calculate D2E/DX2 analytically ! ! D40 D(7,10,17,16) 98.7203 calculate D2E/DX2 analytically ! ! D41 D(19,10,17,15) 97.813 calculate D2E/DX2 analytically ! ! D42 D(19,10,17,16) -148.5915 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,17) 63.2399 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,17) -176.2768 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,17) -60.4111 calculate D2E/DX2 analytically ! ! D46 D(11,16,17,10) -26.6977 calculate D2E/DX2 analytically ! ! D47 D(11,16,17,15) 82.1071 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997945 -0.931212 -0.162416 2 6 0 1.724831 -1.489825 -0.041024 3 6 0 0.605291 -0.665173 0.163553 4 6 0 0.779359 0.731276 0.223613 5 6 0 2.060241 1.284326 0.097933 6 6 0 3.168631 0.455780 -0.086545 7 1 0 -0.969736 -1.339921 1.439373 8 1 0 3.861576 -1.577152 -0.315356 9 1 0 1.601487 -2.569723 -0.097055 10 6 0 -0.737698 -1.266491 0.353372 11 6 0 -0.426564 1.614719 0.372078 12 1 0 2.192700 2.364831 0.142260 13 1 0 4.163384 0.888263 -0.176719 14 1 0 -0.233910 2.670708 0.094468 15 8 0 -3.157520 -0.324993 0.527633 16 8 0 -1.418193 1.211162 -0.580153 17 16 0 -2.087422 -0.325136 -0.472906 18 1 0 -0.853703 1.582809 1.392899 19 1 0 -0.789564 -2.307380 -0.016588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395566 0.000000 3 C 2.429367 1.405444 0.000000 4 C 2.799109 2.428423 1.408537 0.000000 5 C 2.419851 2.797807 2.433461 1.400828 0.000000 6 C 1.399513 2.423223 2.808878 2.425019 1.396083 7 H 4.298286 3.078106 2.136285 2.971071 4.226925 8 H 1.089260 2.156053 3.415326 3.888366 3.406416 9 H 2.153854 1.088362 2.165094 3.416916 3.886151 10 C 3.785958 2.503892 1.483656 2.511846 3.794783 11 C 4.300548 3.799651 2.511198 1.502253 2.523592 12 H 3.406633 3.887270 3.420708 2.161632 1.089496 13 H 2.160773 3.408850 3.897303 3.411237 2.157663 14 H 4.846102 4.600550 3.440513 2.191983 2.680522 15 O 6.223618 5.051490 3.795658 4.087438 5.477187 16 O 4.926109 4.179066 2.858010 2.388632 3.544666 17 S 5.130759 4.009526 2.787725 3.133621 4.485458 18 H 4.855358 4.259818 2.948454 2.181566 3.202671 19 H 4.032410 2.644083 2.162155 3.428213 4.586377 6 7 8 9 10 6 C 0.000000 7 H 4.762253 0.000000 8 H 2.159940 5.145574 0.000000 9 H 3.407304 3.237933 2.478075 0.000000 10 C 4.291754 1.112938 4.658007 2.715342 0.000000 11 C 3.805115 3.188111 5.389689 4.673610 2.898021 12 H 2.156216 5.040703 4.305089 4.975603 4.671006 13 H 1.088442 5.824558 2.487686 4.304338 5.380015 14 H 4.063983 4.293641 5.914835 5.555851 3.977734 15 O 6.403671 2.578323 7.179571 5.298792 2.602369 16 O 4.674741 3.284452 5.976686 4.862812 2.733735 17 S 5.327776 2.436354 6.081360 4.334453 1.841369 18 H 4.431492 2.925402 5.927676 5.048905 3.035224 19 H 4.827759 1.757345 4.717584 2.406745 1.105898 11 12 13 14 15 11 C 0.000000 12 H 2.734233 0.000000 13 H 4.679374 2.483062 0.000000 14 H 1.108736 2.446279 4.752562 0.000000 15 O 3.353327 6.000710 7.454109 4.208248 0.000000 16 O 1.432805 3.858935 5.605446 1.996976 2.571424 17 S 2.689886 5.092524 6.374374 3.568263 1.464987 18 H 1.107042 3.384705 5.302571 1.803771 3.113835 19 H 3.957991 5.545150 5.896564 5.010234 3.135801 16 17 18 19 16 O 0.000000 17 S 1.679161 0.000000 18 H 2.085595 2.939991 0.000000 19 H 3.618414 2.412872 4.138156 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997945 -0.931212 -0.162416 2 6 0 1.724831 -1.489825 -0.041024 3 6 0 0.605291 -0.665173 0.163553 4 6 0 0.779359 0.731276 0.223613 5 6 0 2.060241 1.284326 0.097933 6 6 0 3.168631 0.455780 -0.086545 7 1 0 -0.969736 -1.339921 1.439373 8 1 0 3.861576 -1.577152 -0.315356 9 1 0 1.601487 -2.569723 -0.097055 10 6 0 -0.737698 -1.266491 0.353372 11 6 0 -0.426564 1.614719 0.372078 12 1 0 2.192700 2.364831 0.142260 13 1 0 4.163384 0.888263 -0.176719 14 1 0 -0.233910 2.670708 0.094468 15 8 0 -3.157520 -0.324993 0.527633 16 8 0 -1.418193 1.211162 -0.580153 17 16 0 -2.087422 -0.325136 -0.472906 18 1 0 -0.853703 1.582809 1.392899 19 1 0 -0.789564 -2.307380 -0.016588 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254379 0.6885966 0.5673346 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 341.1022834460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677827730E-01 A.U. after 22 cycles NFock= 21 Conv=0.35D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.24D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=6.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.38D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.62D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=3.71D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=8.94D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.93D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.98D-09 Max=5.49D-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 -- -1.16075 -1.11126 -1.07098 -1.00380 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87001 -0.80693 -0.78788 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52806 -0.51843 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45466 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36566 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03007 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20469 0.20768 Alpha virt. eigenvalues -- 0.20974 0.21365 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111164 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207563 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100451 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125097 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166728 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790837 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854124 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611951 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851095 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845422 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.703617 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558799 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779627 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861593 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.811354 Mulliken charges: 1 1 C -0.111164 2 C -0.207563 3 C 0.095700 4 C -0.100451 5 C -0.125097 6 C -0.166728 7 H 0.209163 8 H 0.145876 9 H 0.153590 10 C -0.611951 11 C -0.020730 12 H 0.148905 13 H 0.150860 14 H 0.154578 15 O -0.703617 16 O -0.558799 17 S 1.220373 18 H 0.138407 19 H 0.188646 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034712 2 C -0.053973 3 C 0.095700 4 C -0.100451 5 C 0.023808 6 C -0.015868 10 C -0.214142 11 C 0.272256 15 O -0.703617 16 O -0.558799 17 S 1.220373 APT charges: 1 1 C -0.111164 2 C -0.207563 3 C 0.095700 4 C -0.100451 5 C -0.125097 6 C -0.166728 7 H 0.209163 8 H 0.145876 9 H 0.153590 10 C -0.611951 11 C -0.020730 12 H 0.148905 13 H 0.150860 14 H 0.154578 15 O -0.703617 16 O -0.558799 17 S 1.220373 18 H 0.138407 19 H 0.188646 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034712 2 C -0.053973 3 C 0.095700 4 C -0.100451 5 C 0.023808 6 C -0.015868 10 C -0.214142 11 C 0.272256 15 O -0.703617 16 O -0.558799 17 S 1.220373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9711 Y= -0.9229 Z= -0.8324 Tot= 4.1610 N-N= 3.411022834460D+02 E-N=-6.104221584916D+02 KE=-3.436850738822D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 106.379 5.824 95.491 -10.285 -0.273 30.856 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 0.000000020 -0.000000219 -0.000006362 2 6 0.000004353 0.000006641 0.000016621 3 6 -0.000034405 -0.000029577 -0.000003914 4 6 0.000002372 -0.000006203 -0.000013763 5 6 0.000001868 0.000008592 0.000016422 6 6 0.000016165 -0.000004037 -0.000001029 7 1 -0.000008217 0.000004235 -0.000000761 8 1 0.000000938 -0.000000591 0.000003205 9 1 -0.000002881 -0.000001125 -0.000002380 10 6 0.000062578 0.000007584 0.000010336 11 6 -0.000022160 -0.000017589 0.000005766 12 1 0.000002825 0.000002957 -0.000005181 13 1 -0.000001703 -0.000000175 -0.000006489 14 1 -0.000008289 0.000008559 -0.000009204 15 8 0.000009506 0.000002432 -0.000012942 16 8 0.000012407 0.000008304 0.000010567 17 16 -0.000028714 0.000005700 0.000005629 18 1 0.000001584 -0.000001523 0.000002521 19 1 -0.000008246 0.000006038 -0.000009044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062578 RMS 0.000013468 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031867 RMS 0.000006653 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03747 0.04167 0.04468 Eigenvalues --- 0.06088 0.07070 0.08310 0.08369 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11093 0.11841 Eigenvalues --- 0.14165 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16384 0.19375 0.21233 0.24581 0.25087 Eigenvalues --- 0.25230 0.25795 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38438 0.40292 Eigenvalues --- 0.48158 0.49197 0.52696 0.53116 0.53613 Eigenvalues --- 0.68714 Eigenvectors required to have negative eigenvalues: D39 D41 D40 D42 D37 1 -0.30975 -0.30457 -0.30456 -0.29939 -0.29672 D38 D47 D46 D17 D20 1 -0.29154 0.24855 0.24837 0.22400 0.21208 RFO step: Lambda0=1.098558887D-03 Lambda=-4.70465828D-08. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.091 Iteration 1 RMS(Cart)= 0.12366133 RMS(Int)= 0.14461535 Iteration 2 RMS(Cart)= 0.10593791 RMS(Int)= 0.06969507 Iteration 3 RMS(Cart)= 0.07669646 RMS(Int)= 0.01690594 Iteration 4 RMS(Cart)= 0.01175463 RMS(Int)= 0.01300786 Iteration 5 RMS(Cart)= 0.00019660 RMS(Int)= 0.01300642 Iteration 6 RMS(Cart)= 0.00000029 RMS(Int)= 0.01300642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63724 0.00000 0.00000 -0.00586 -0.00388 2.63336 R2 2.64470 0.00000 0.00000 0.00175 0.00646 2.65116 R3 2.05840 0.00000 0.00000 -0.00050 -0.00050 2.05790 R4 2.65590 0.00000 0.00000 0.01211 0.00942 2.66533 R5 2.05671 0.00000 0.00000 0.00101 0.00101 2.05772 R6 2.66175 0.00000 0.00000 -0.00856 -0.00965 2.65209 R7 2.80370 -0.00003 0.00000 0.01187 0.00882 2.81253 R8 2.64718 0.00002 0.00000 0.00882 0.00685 2.65403 R9 2.83885 0.00002 0.00000 -0.00162 0.00587 2.84472 R10 2.63822 0.00001 0.00000 -0.00607 -0.00337 2.63485 R11 2.05885 0.00000 0.00000 0.00065 0.00065 2.05950 R12 2.05686 0.00000 0.00000 -0.00063 -0.00063 2.05623 R13 2.10315 0.00000 0.00000 0.00558 0.00558 2.10873 R14 3.47968 0.00002 0.00000 -0.01267 -0.02110 3.45859 R15 2.08984 0.00000 0.00000 0.00798 0.00798 2.09782 R16 2.09521 0.00001 0.00000 0.00044 0.00044 2.09564 R17 2.70761 -0.00002 0.00000 0.00038 0.00677 2.71437 R18 2.09201 0.00000 0.00000 0.00323 0.00323 2.09524 R19 2.76842 -0.00002 0.00000 0.00986 0.00986 2.77829 R20 3.17315 -0.00001 0.00000 -0.02161 -0.02496 3.14820 A1 2.09814 0.00000 0.00000 -0.00402 -0.00276 2.09538 A2 2.09225 0.00000 0.00000 0.00298 0.00236 2.09460 A3 2.09280 0.00000 0.00000 0.00103 0.00040 2.09320 A4 2.09957 0.00001 0.00000 0.01305 0.00676 2.10633 A5 2.08987 0.00000 0.00000 -0.00661 -0.00347 2.08640 A6 2.09371 -0.00001 0.00000 -0.00643 -0.00329 2.09042 A7 2.08230 0.00000 0.00000 -0.01196 -0.00576 2.07654 A8 2.09655 0.00001 0.00000 -0.06615 -0.04060 2.05595 A9 2.10392 0.00000 0.00000 0.07738 0.04544 2.14936 A10 2.09507 0.00000 0.00000 -0.00042 0.00116 2.09623 A11 2.08064 -0.00001 0.00000 0.04332 0.02129 2.10193 A12 2.10680 0.00001 0.00000 -0.04201 -0.02186 2.08493 A13 2.09844 0.00000 0.00000 0.00934 0.00455 2.10299 A14 2.09331 0.00000 0.00000 -0.00618 -0.00379 2.08953 A15 2.09143 0.00000 0.00000 -0.00315 -0.00076 2.09067 A16 2.09267 0.00000 0.00000 -0.00588 -0.00388 2.08879 A17 2.09527 0.00000 0.00000 0.00181 0.00081 2.09608 A18 2.09523 0.00000 0.00000 0.00408 0.00308 2.09831 A19 1.91804 0.00000 0.00000 -0.02652 -0.00799 1.91005 A20 1.98111 0.00001 0.00000 0.11368 0.05732 2.03842 A21 1.96181 0.00000 0.00000 -0.05023 -0.03732 1.92448 A22 1.89523 -0.00001 0.00000 -0.01784 -0.00475 1.89049 A23 1.82819 0.00000 0.00000 0.01474 0.00822 1.83641 A24 1.87201 -0.00001 0.00000 -0.04125 -0.01924 1.85277 A25 1.97781 0.00001 0.00000 -0.00454 0.00689 1.98470 A26 1.90102 0.00001 0.00000 0.00054 -0.01734 1.88368 A27 1.96482 0.00000 0.00000 -0.00166 -0.00495 1.95987 A28 1.79477 -0.00001 0.00000 0.00221 0.00874 1.80352 A29 1.90221 0.00000 0.00000 -0.00132 -0.00248 1.89973 A30 1.91525 0.00000 0.00000 0.00549 0.01061 1.92585 A31 2.08412 0.00000 0.00000 -0.05259 -0.09034 1.99378 A32 1.80185 0.00001 0.00000 -0.00414 0.00262 1.80447 A33 1.77650 -0.00001 0.00000 0.02237 -0.05534 1.72116 A34 1.91203 0.00000 0.00000 -0.01694 -0.00690 1.90513 D1 -0.00442 0.00000 0.00000 0.00276 0.00212 -0.00230 D2 -3.13715 0.00000 0.00000 0.00155 0.00128 -3.13586 D3 3.13573 0.00000 0.00000 0.00109 0.00065 3.13637 D4 0.00300 0.00000 0.00000 -0.00013 -0.00019 0.00281 D5 -0.01108 0.00000 0.00000 0.00190 0.00156 -0.00952 D6 3.13639 0.00000 0.00000 -0.00076 -0.00051 3.13588 D7 3.13196 0.00000 0.00000 0.00358 0.00303 3.13499 D8 -0.00376 0.00000 0.00000 0.00092 0.00096 -0.00280 D9 0.01730 0.00000 0.00000 -0.00555 -0.00411 0.01319 D10 -3.09327 0.00000 0.00000 0.01977 0.01873 -3.07454 D11 -3.13317 0.00000 0.00000 -0.00433 -0.00327 -3.13644 D12 0.03944 0.00000 0.00000 0.02099 0.01957 0.05901 D13 -0.01485 0.00000 0.00000 0.00377 0.00250 -0.01235 D14 3.08757 0.00000 0.00000 0.02857 0.02728 3.11485 D15 3.09560 0.00000 0.00000 -0.02428 -0.02326 3.07233 D16 -0.08518 0.00000 0.00000 0.00053 0.00152 -0.08366 D17 1.69234 0.00000 0.00000 -0.51275 -0.50904 1.18330 D18 -2.46483 0.00000 0.00000 -0.47628 -0.48003 -2.94486 D19 -0.33629 -0.00001 0.00000 -0.48364 -0.49240 -0.82869 D20 -1.41784 0.00000 0.00000 -0.48547 -0.48417 -1.90201 D21 0.70817 0.00000 0.00000 -0.44900 -0.45515 0.25302 D22 2.83671 -0.00001 0.00000 -0.45636 -0.46753 2.36918 D23 -0.00048 0.00000 0.00000 0.00097 0.00118 0.00070 D24 3.13905 0.00000 0.00000 0.00289 0.00271 -3.14142 D25 -3.10230 0.00000 0.00000 -0.02617 -0.02434 -3.12664 D26 0.03724 0.00000 0.00000 -0.02425 -0.02281 0.01443 D27 -2.82566 0.00000 0.00000 0.17077 0.17216 -2.65351 D28 -0.83958 -0.00001 0.00000 0.17125 0.17588 -0.66370 D29 1.28876 0.00000 0.00000 0.17750 0.17403 1.46278 D30 0.27648 0.00000 0.00000 0.19672 0.19730 0.47378 D31 2.26256 0.00000 0.00000 0.19720 0.20103 2.46359 D32 -1.89229 0.00000 0.00000 0.20345 0.19917 -1.69311 D33 0.01351 0.00000 0.00000 -0.00371 -0.00318 0.01033 D34 -3.13396 -0.00001 0.00000 -0.00106 -0.00111 -3.13507 D35 -3.12603 0.00000 0.00000 -0.00563 -0.00470 -3.13074 D36 0.00969 0.00000 0.00000 -0.00298 -0.00264 0.00705 D37 -2.39829 0.00000 0.00000 0.67917 0.68103 -1.71726 D38 -0.41567 -0.00001 0.00000 0.66731 0.65601 0.24033 D39 -0.25962 0.00000 0.00000 0.70900 0.70740 0.44778 D40 1.72299 0.00000 0.00000 0.69713 0.68237 2.40537 D41 1.70716 0.00000 0.00000 0.69715 0.70530 2.41246 D42 -2.59341 -0.00001 0.00000 0.68528 0.68027 -1.91314 D43 1.10374 0.00000 0.00000 0.20343 0.18518 1.28893 D44 -3.07661 0.00001 0.00000 0.19961 0.18961 -2.88700 D45 -1.05437 0.00000 0.00000 0.20157 0.19593 -0.85844 D46 -0.46596 0.00000 0.00000 -0.56849 -0.55015 -1.01612 D47 1.43304 0.00000 0.00000 -0.56891 -0.57309 0.85995 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 1.512727 0.001800 NO RMS Displacement 0.292758 0.001200 NO Predicted change in Energy= 2.858572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988632 -0.928259 -0.021212 2 6 0 1.712346 -1.487657 -0.014282 3 6 0 0.567644 -0.667902 0.069248 4 6 0 0.731536 0.724625 0.129392 5 6 0 2.020063 1.283302 0.121144 6 6 0 3.146067 0.463859 0.052543 7 1 0 -0.844217 -1.861617 1.140414 8 1 0 3.865089 -1.571792 -0.081164 9 1 0 1.600025 -2.569487 -0.066463 10 6 0 -0.759284 -1.335863 0.159809 11 6 0 -0.468412 1.631930 0.184467 12 1 0 2.140082 2.365491 0.168242 13 1 0 4.142481 0.901052 0.052551 14 1 0 -0.288338 2.636434 -0.249529 15 8 0 -2.658555 0.000196 1.328134 16 8 0 -1.480968 1.078244 -0.670731 17 16 0 -2.234104 -0.273127 -0.052680 18 1 0 -0.858045 1.751851 1.215553 19 1 0 -0.840904 -2.134414 -0.607014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393514 0.000000 3 C 2.436627 1.410431 0.000000 4 C 2.801640 2.424216 1.403428 0.000000 5 C 2.418552 2.791280 2.432984 1.404453 0.000000 6 C 1.402932 2.422485 2.815923 2.429786 1.394302 7 H 4.112331 2.830050 2.136751 3.192776 4.374189 8 H 1.088993 2.155424 3.422394 3.890632 3.405380 9 H 2.150327 1.088896 2.168006 3.412302 3.880156 10 C 3.774359 2.482399 1.488325 2.543439 3.819200 11 C 4.306741 3.811434 2.525058 1.505361 2.513575 12 H 3.406570 3.881111 3.418163 2.162857 1.089842 13 H 2.164067 3.408218 3.904017 3.416368 2.157656 14 H 4.847442 4.589793 3.428259 2.199713 2.701310 15 O 5.879922 4.808385 3.526969 3.668038 4.999265 16 O 4.942191 4.148738 2.791668 2.379164 3.595321 17 S 5.263759 4.129289 2.832050 3.134276 4.533280 18 H 4.848660 4.314373 3.033448 2.182134 3.114607 19 H 4.057502 2.699762 2.142895 3.344992 4.516208 6 7 8 9 10 6 C 0.000000 7 H 4.744857 0.000000 8 H 2.163041 4.873788 0.000000 9 H 3.406699 2.816372 2.475101 0.000000 10 C 4.301427 1.115894 4.636654 2.671959 0.000000 11 C 3.800822 3.641420 5.395704 4.689702 2.982115 12 H 2.154436 5.264942 4.305816 4.969986 4.701746 13 H 1.088108 5.803701 2.491944 4.303822 5.389118 14 H 4.075102 4.740613 5.915105 5.540852 4.021006 15 O 5.961187 2.606417 6.856763 5.165624 2.599474 16 O 4.723351 3.511194 5.995883 4.812858 2.653024 17 S 5.431433 2.424575 6.235984 4.469229 1.830206 18 H 4.363992 3.614276 5.919128 5.134163 3.264709 19 H 4.804371 1.768597 4.768588 2.537640 1.110119 11 12 13 14 15 11 C 0.000000 12 H 2.709726 0.000000 13 H 4.670323 2.483459 0.000000 14 H 1.108967 2.478944 4.768118 0.000000 15 O 2.960956 5.474203 6.978019 3.880297 0.000000 16 O 1.436385 3.933559 5.672540 2.006921 2.558194 17 S 2.608285 5.113181 6.484644 3.505752 1.470207 18 H 1.108753 3.234530 5.204007 1.803752 2.514519 19 H 3.866593 5.453114 5.872240 4.816027 3.406643 16 17 18 19 16 O 0.000000 17 S 1.665954 0.000000 18 H 2.097581 2.757260 0.000000 19 H 3.276418 2.390122 4.292447 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.024710 -0.851216 -0.003677 2 6 0 1.768869 -1.449924 -0.082996 3 6 0 0.595095 -0.669318 -0.035824 4 6 0 0.709839 0.724902 0.076404 5 6 0 1.977991 1.323313 0.155046 6 6 0 3.132303 0.541947 0.121775 7 1 0 -0.831560 -1.940864 0.919965 8 1 0 3.923735 -1.464890 -0.036293 9 1 0 1.694989 -2.532424 -0.174821 10 6 0 -0.712156 -1.380798 -0.037786 11 6 0 -0.520439 1.592187 0.094925 12 1 0 2.059811 2.406578 0.242224 13 1 0 4.112454 1.009651 0.189124 14 1 0 -0.350685 2.615514 -0.297240 15 8 0 -2.713344 -0.143493 1.067469 16 8 0 -1.467645 1.035698 -0.830452 17 16 0 -2.207715 -0.357993 -0.296290 18 1 0 -0.967790 1.666011 1.106735 19 1 0 -0.726877 -2.155881 -0.832389 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3560100 0.7048054 0.5876551 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 342.7674406776 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\ap3714\Desktop\3rdyearlab\ex3\DA_exo_opt2_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 0.012673 -0.009270 -0.010205 Ang= 2.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766327033015E-01 A.U. after 19 cycles NFock= 18 Conv=0.43D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168565 0.002060838 -0.000134663 2 6 -0.000032401 0.000448092 -0.000553407 3 6 0.001313571 -0.001906074 0.003619767 4 6 0.000474688 0.003425657 0.000942826 5 6 -0.000117822 -0.000330613 -0.000345975 6 6 -0.000848928 -0.001760661 -0.000202682 7 1 0.000344178 0.001805121 -0.000845040 8 1 -0.000065175 0.000163342 0.000023327 9 1 -0.000120068 0.000251009 0.000055354 10 6 -0.001113535 -0.006861443 -0.002755968 11 6 0.004604465 0.000261465 -0.004045951 12 1 -0.000027801 -0.000241626 0.000050051 13 1 -0.000112420 -0.000119719 0.000030077 14 1 0.000399508 -0.001123694 -0.000208405 15 8 -0.002662603 0.001601002 -0.000734626 16 8 -0.001944839 0.010657635 0.001015231 17 16 -0.000127497 -0.008348191 0.003075116 18 1 -0.000422221 0.000211599 0.000592254 19 1 0.000627465 -0.000193740 0.000422714 ------------------------------------------------------------------- Cartesian Forces: Max 0.010657635 RMS 0.002472545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008474802 RMS 0.001369498 Search for a saddle point. Step number 2 out of a maximum of 111 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 --- 0.00034 0.00617 0.00709 0.01162 0.01233 Eigenvalues --- 0.01782 0.01828 0.02266 0.02699 0.02777 Eigenvalues --- 0.02997 0.03283 0.03736 0.04158 0.04456 Eigenvalues --- 0.06069 0.07055 0.08295 0.08318 0.08925 Eigenvalues --- 0.09098 0.10927 0.11034 0.11093 0.11729 Eigenvalues --- 0.13604 0.14184 0.15174 0.15626 0.16149 Eigenvalues --- 0.16363 0.19066 0.20625 0.24437 0.25072 Eigenvalues --- 0.25227 0.25729 0.26351 0.26458 0.27365 Eigenvalues --- 0.27915 0.28122 0.33647 0.37995 0.40240 Eigenvalues --- 0.48091 0.49084 0.52656 0.53112 0.53612 Eigenvalues --- 0.68667 Eigenvectors required to have negative eigenvalues: D41 D39 D42 D37 D40 1 0.30254 0.29395 0.28742 0.28261 0.27883 D38 D20 D22 D17 D19 1 0.26749 -0.25938 -0.25884 -0.25311 -0.25257 RFO step: Lambda0=9.341971177D-04 Lambda=-3.17401047D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12612612 RMS(Int)= 0.04917506 Iteration 2 RMS(Cart)= 0.06175442 RMS(Int)= 0.00469965 Iteration 3 RMS(Cart)= 0.00310838 RMS(Int)= 0.00378829 Iteration 4 RMS(Cart)= 0.00000648 RMS(Int)= 0.00378828 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00378828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63336 -0.00035 0.00000 -0.00280 -0.00207 2.63129 R2 2.65116 -0.00216 0.00000 -0.00208 -0.00029 2.65087 R3 2.05790 -0.00015 0.00000 -0.00027 -0.00027 2.05762 R4 2.66533 -0.00088 0.00000 0.00416 0.00312 2.66845 R5 2.05772 -0.00024 0.00000 0.00059 0.00059 2.05831 R6 2.65209 0.00384 0.00000 -0.00991 -0.01345 2.63864 R7 2.81253 0.00261 0.00000 0.00591 0.00294 2.81547 R8 2.65403 -0.00096 0.00000 0.00468 0.00396 2.65799 R9 2.84472 -0.00077 0.00000 -0.00027 0.00088 2.84560 R10 2.63485 -0.00078 0.00000 -0.00250 -0.00145 2.63339 R11 2.05950 -0.00024 0.00000 0.00043 0.00043 2.05993 R12 2.05623 -0.00015 0.00000 -0.00013 -0.00013 2.05609 R13 2.10873 -0.00162 0.00000 -0.00948 -0.00948 2.09926 R14 3.45859 0.00259 0.00000 -0.02064 -0.02203 3.43655 R15 2.09782 -0.00020 0.00000 0.00468 0.00468 2.10250 R16 2.09564 -0.00087 0.00000 0.00150 0.00150 2.09714 R17 2.71437 0.00054 0.00000 -0.00920 -0.00727 2.70710 R18 2.09524 0.00072 0.00000 0.01098 0.01098 2.10622 R19 2.77829 0.00038 0.00000 -0.00240 -0.00240 2.77588 R20 3.14820 0.00847 0.00000 0.05495 0.05785 3.20605 A1 2.09538 0.00059 0.00000 -0.00376 -0.00354 2.09184 A2 2.09460 -0.00020 0.00000 0.00203 0.00192 2.09652 A3 2.09320 -0.00039 0.00000 0.00174 0.00163 2.09483 A4 2.10633 0.00023 0.00000 0.00620 0.00353 2.10987 A5 2.08640 0.00004 0.00000 -0.00215 -0.00082 2.08558 A6 2.09042 -0.00027 0.00000 -0.00403 -0.00270 2.08773 A7 2.07654 -0.00106 0.00000 -0.00176 0.00116 2.07770 A8 2.05595 -0.00072 0.00000 -0.03353 -0.02265 2.03329 A9 2.14936 0.00181 0.00000 0.03728 0.02275 2.17212 A10 2.09623 -0.00031 0.00000 -0.00443 -0.00354 2.09269 A11 2.10193 0.00085 0.00000 0.04091 0.03020 2.13213 A12 2.08493 -0.00055 0.00000 -0.03569 -0.02764 2.05729 A13 2.10299 0.00004 0.00000 0.00685 0.00483 2.10782 A14 2.08953 -0.00002 0.00000 -0.00336 -0.00235 2.08717 A15 2.09067 -0.00002 0.00000 -0.00349 -0.00248 2.08819 A16 2.08879 0.00051 0.00000 -0.00288 -0.00233 2.08646 A17 2.09608 -0.00032 0.00000 0.00138 0.00110 2.09717 A18 2.09831 -0.00019 0.00000 0.00152 0.00124 2.09955 A19 1.91005 0.00024 0.00000 0.00296 0.00878 1.91883 A20 2.03842 -0.00182 0.00000 0.00452 -0.01295 2.02548 A21 1.92448 0.00007 0.00000 -0.03139 -0.02757 1.89692 A22 1.89049 -0.00012 0.00000 0.01241 0.01834 1.90882 A23 1.83641 0.00012 0.00000 0.01747 0.01581 1.85222 A24 1.85277 0.00172 0.00000 -0.00409 0.00000 1.85277 A25 1.98470 0.00052 0.00000 -0.01376 -0.01211 1.97259 A26 1.88368 0.00024 0.00000 0.07900 0.07194 1.95562 A27 1.95987 -0.00090 0.00000 -0.03054 -0.02936 1.93051 A28 1.80352 0.00013 0.00000 -0.01911 -0.01510 1.78842 A29 1.89973 0.00033 0.00000 0.00327 0.00220 1.90192 A30 1.92585 -0.00026 0.00000 -0.01740 -0.01663 1.90922 A31 1.99378 0.00095 0.00000 0.02568 0.01705 2.01083 A32 1.80447 0.00342 0.00000 0.05606 0.05568 1.86015 A33 1.72116 0.00078 0.00000 0.01670 0.00372 1.72488 A34 1.90513 -0.00128 0.00000 -0.04378 -0.04222 1.86292 D1 -0.00230 -0.00008 0.00000 0.00076 0.00068 -0.00162 D2 -3.13586 -0.00017 0.00000 -0.00248 -0.00268 -3.13854 D3 3.13637 -0.00004 0.00000 0.00136 0.00143 3.13780 D4 0.00281 -0.00012 0.00000 -0.00189 -0.00193 0.00088 D5 -0.00952 -0.00006 0.00000 0.01049 0.01063 0.00111 D6 3.13588 0.00001 0.00000 0.00528 0.00546 3.14134 D7 3.13499 -0.00010 0.00000 0.00989 0.00988 -3.13831 D8 -0.00280 -0.00004 0.00000 0.00468 0.00472 0.00192 D9 0.01319 0.00019 0.00000 -0.01179 -0.01220 0.00099 D10 -3.07454 -0.00071 0.00000 -0.05295 -0.05299 -3.12753 D11 -3.13644 0.00027 0.00000 -0.00852 -0.00883 3.13791 D12 0.05901 -0.00063 0.00000 -0.04969 -0.04963 0.00938 D13 -0.01235 -0.00017 0.00000 0.01174 0.01248 0.00013 D14 3.11485 -0.00041 0.00000 0.07588 0.07758 -3.09076 D15 3.07233 0.00069 0.00000 0.05285 0.05521 3.12754 D16 -0.08366 0.00045 0.00000 0.11699 0.12031 0.03665 D17 1.18330 0.00071 0.00000 -0.34377 -0.34157 0.84174 D18 -2.94486 -0.00063 0.00000 -0.32109 -0.31926 3.01907 D19 -0.82869 0.00039 0.00000 -0.34882 -0.34993 -1.17862 D20 -1.90201 -0.00013 0.00000 -0.38536 -0.38399 -2.28600 D21 0.25302 -0.00147 0.00000 -0.36268 -0.36169 -0.10867 D22 2.36918 -0.00045 0.00000 -0.39041 -0.39235 1.97683 D23 0.00070 0.00005 0.00000 -0.00063 -0.00133 -0.00063 D24 -3.14142 0.00001 0.00000 0.00158 0.00099 -3.14043 D25 -3.12664 0.00028 0.00000 -0.06477 -0.06413 3.09241 D26 0.01443 0.00024 0.00000 -0.06256 -0.06182 -0.04739 D27 -2.65351 0.00007 0.00000 0.12778 0.12971 -2.52380 D28 -0.66370 0.00067 0.00000 0.14622 0.14987 -0.51383 D29 1.46278 -0.00006 0.00000 0.15900 0.15870 1.62148 D30 0.47378 -0.00016 0.00000 0.19176 0.19373 0.66751 D31 2.46359 0.00044 0.00000 0.21020 0.21389 2.67748 D32 -1.69311 -0.00029 0.00000 0.22298 0.22272 -1.47039 D33 0.01033 0.00007 0.00000 -0.01053 -0.01033 0.00000 D34 -3.13507 0.00000 0.00000 -0.00532 -0.00515 -3.14022 D35 -3.13074 0.00011 0.00000 -0.01274 -0.01265 3.13980 D36 0.00705 0.00004 0.00000 -0.00753 -0.00747 -0.00042 D37 -1.71726 0.00022 0.00000 0.31562 0.31530 -1.40195 D38 0.24033 0.00001 0.00000 0.28912 0.28642 0.52675 D39 0.44778 -0.00090 0.00000 0.33327 0.33272 0.78050 D40 2.40537 -0.00112 0.00000 0.30678 0.30384 2.70920 D41 2.41246 0.00000 0.00000 0.35694 0.35945 2.77190 D42 -1.91314 -0.00022 0.00000 0.33044 0.33056 -1.58258 D43 1.28893 -0.00270 0.00000 -0.19543 -0.19673 1.09220 D44 -2.88700 -0.00192 0.00000 -0.18416 -0.18437 -3.07137 D45 -0.85844 -0.00158 0.00000 -0.19829 -0.19674 -1.05518 D46 -1.01612 0.00119 0.00000 -0.03375 -0.02703 -1.04315 D47 0.85995 0.00491 0.00000 0.02261 0.02339 0.88334 Item Value Threshold Converged? Maximum Force 0.008475 0.000450 NO RMS Force 0.001369 0.000300 NO Maximum Displacement 0.628962 0.001800 NO RMS Displacement 0.178179 0.001200 NO Predicted change in Energy=-7.068359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.969553 -0.931800 0.094601 2 6 0 1.693985 -1.489339 0.064603 3 6 0 0.544660 -0.669170 0.045821 4 6 0 0.701716 0.718237 0.056527 5 6 0 1.991904 1.277664 0.085482 6 6 0 3.122076 0.462629 0.104494 7 1 0 -0.788779 -2.156462 0.815633 8 1 0 3.847196 -1.576017 0.112406 9 1 0 1.582266 -2.572795 0.059953 10 6 0 -0.770867 -1.368431 0.032858 11 6 0 -0.474192 1.657717 0.102641 12 1 0 2.108510 2.361436 0.094826 13 1 0 4.116463 0.903604 0.128147 14 1 0 -0.311558 2.585682 -0.483872 15 8 0 -2.376652 -0.018290 1.641552 16 8 0 -1.635345 1.096925 -0.521376 17 16 0 -2.239494 -0.310418 0.208507 18 1 0 -0.716029 1.932185 1.155463 19 1 0 -0.884278 -1.896490 -0.939847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392416 0.000000 3 C 2.439561 1.412083 0.000000 4 C 2.804845 2.420342 1.396309 0.000000 5 C 2.416115 2.783073 2.426159 1.406549 0.000000 6 C 1.402781 2.418928 2.815578 2.434292 1.393532 7 H 4.018052 2.678286 2.140726 3.325915 4.478675 8 H 1.088848 2.155485 3.425426 3.893683 3.403869 9 H 2.149100 1.089211 2.168090 3.406798 3.872272 10 C 3.766324 2.468020 1.489881 2.554064 3.825897 11 C 4.308717 3.821832 2.540805 1.505825 2.495268 12 H 3.403939 3.873140 3.410660 2.163478 1.090068 13 H 2.164540 3.405674 3.903609 3.420524 2.157659 14 H 4.844895 4.574804 3.407015 2.192284 2.709431 15 O 5.639988 4.606608 3.391764 3.539933 4.815094 16 O 5.069540 4.256356 2.862381 2.437054 3.682102 17 S 5.247215 4.108871 2.811883 3.119607 4.521268 18 H 4.786580 4.324924 3.096399 2.165948 2.984318 19 H 4.105207 2.796807 2.125964 3.216354 4.404426 6 7 8 9 10 6 C 0.000000 7 H 4.760267 0.000000 8 H 2.163779 4.724797 0.000000 9 H 3.403939 2.523140 2.475122 0.000000 10 C 4.302663 1.110878 4.623410 2.643570 0.000000 11 C 3.789641 3.892979 5.397363 4.704049 3.041457 12 H 2.152412 5.415279 4.304285 4.962337 4.712384 13 H 1.088037 5.822202 2.494248 4.302576 5.390474 14 H 4.079629 4.940080 5.913588 5.521975 4.014098 15 O 5.729733 2.788415 6.595535 4.969907 2.643732 16 O 4.840154 3.617844 6.132254 4.915059 2.670670 17 S 5.418012 2.425089 6.217618 4.443677 1.818546 18 H 4.242072 4.103390 5.849655 5.174664 3.486734 19 H 4.765182 1.777193 4.857652 2.746056 1.112593 11 12 13 14 15 11 C 0.000000 12 H 2.676870 0.000000 13 H 4.652252 2.481584 0.000000 14 H 1.109760 2.498381 4.776120 0.000000 15 O 2.965907 5.307743 6.730588 3.944960 0.000000 16 O 1.432537 3.999393 5.791592 1.992540 2.543914 17 S 2.645951 5.104593 6.471359 3.547354 1.468935 18 H 1.114563 3.047495 5.046417 1.810545 2.607356 19 H 3.726572 5.306342 5.829969 4.541562 3.523980 16 17 18 19 16 O 0.000000 17 S 1.696566 0.000000 18 H 2.086766 2.871749 0.000000 19 H 3.114442 2.381376 4.367766 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001192 -0.852496 0.086432 2 6 0 1.751113 -1.443285 -0.078170 3 6 0 0.580108 -0.656611 -0.140370 4 6 0 0.689601 0.731438 -0.035445 5 6 0 1.954265 1.324591 0.129397 6 6 0 3.105998 0.542480 0.190599 7 1 0 -0.759109 -2.225742 0.431498 8 1 0 3.895716 -1.471307 0.136319 9 1 0 1.676208 -2.527159 -0.155543 10 6 0 -0.706400 -1.390982 -0.299562 11 6 0 -0.516925 1.632411 -0.028167 12 1 0 2.033664 2.408632 0.211851 13 1 0 4.080283 1.009345 0.319557 14 1 0 -0.339987 2.598870 -0.544128 15 8 0 -2.476847 -0.188411 1.252425 16 8 0 -1.606541 1.078081 -0.774904 17 16 0 -2.218642 -0.388041 -0.179793 18 1 0 -0.849175 1.834763 1.016302 19 1 0 -0.725932 -1.861389 -1.307629 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2507238 0.7178542 0.5973227 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 342.7171666312 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\ap3714\Desktop\3rdyearlab\ex3\DA_exo_opt2_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.006977 -0.008616 -0.002997 Ang= -1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774414535118E-01 A.U. after 18 cycles NFock= 17 Conv=0.58D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000448337 0.001151217 -0.000249707 2 6 0.001507944 0.000039665 -0.000740271 3 6 0.002221696 -0.006839454 0.002876761 4 6 -0.001401975 0.006266206 0.001569211 5 6 0.001303268 0.000150990 -0.000532295 6 6 -0.001345967 -0.000691968 -0.000207251 7 1 -0.001006153 0.001112661 0.000230744 8 1 -0.000049679 0.000173566 0.000030907 9 1 0.000030318 0.000230083 0.000007579 10 6 -0.000841123 -0.001716584 -0.004812794 11 6 -0.000840006 0.000119907 -0.001502675 12 1 0.000005614 -0.000193892 0.000043759 13 1 -0.000095128 -0.000084347 0.000036055 14 1 0.000164925 -0.000711044 -0.000170301 15 8 -0.001275854 -0.001484958 -0.000812357 16 8 0.001099000 -0.000463505 0.001956168 17 16 0.001547484 0.004360233 0.002938446 18 1 -0.000510566 -0.000428434 -0.001315473 19 1 -0.000065460 -0.000990342 0.000653494 ------------------------------------------------------------------- Cartesian Forces: Max 0.006839454 RMS 0.001819041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005981248 RMS 0.001021178 Search for a saddle point. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00092 0.00619 0.00766 0.01161 0.01233 Eigenvalues --- 0.01778 0.01815 0.02265 0.02699 0.02777 Eigenvalues --- 0.02997 0.03255 0.03723 0.04179 0.04446 Eigenvalues --- 0.06019 0.07037 0.08273 0.08304 0.08910 Eigenvalues --- 0.09092 0.10927 0.11026 0.11092 0.11643 Eigenvalues --- 0.13029 0.13644 0.15162 0.15607 0.16053 Eigenvalues --- 0.16339 0.18782 0.20283 0.24415 0.25067 Eigenvalues --- 0.25224 0.25714 0.26344 0.26457 0.27312 Eigenvalues --- 0.27888 0.28121 0.33231 0.37642 0.40157 Eigenvalues --- 0.48024 0.49000 0.52615 0.53100 0.53609 Eigenvalues --- 0.68609 Eigenvectors required to have negative eigenvalues: D42 D38 D41 D37 D40 1 -0.29768 -0.29522 -0.29244 -0.28998 -0.28909 D39 D21 D22 D20 D18 1 -0.28385 0.25583 0.25063 0.24222 0.23188 RFO step: Lambda0=6.633804420D-06 Lambda=-7.59474215D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01832548 RMS(Int)= 0.00033800 Iteration 2 RMS(Cart)= 0.00032290 RMS(Int)= 0.00007453 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63129 -0.00040 0.00000 0.00111 0.00110 2.63238 R2 2.65087 -0.00084 0.00000 -0.00410 -0.00413 2.64674 R3 2.05762 -0.00014 0.00000 0.00004 0.00004 2.05767 R4 2.66845 0.00026 0.00000 -0.00340 -0.00339 2.66506 R5 2.05831 -0.00023 0.00000 -0.00057 -0.00057 2.05774 R6 2.63864 0.00598 0.00000 0.01458 0.01464 2.65328 R7 2.81547 0.00233 0.00000 0.00159 0.00164 2.81711 R8 2.65799 0.00001 0.00000 -0.00105 -0.00104 2.65695 R9 2.84560 -0.00085 0.00000 -0.00296 -0.00298 2.84262 R10 2.63339 -0.00108 0.00000 -0.00027 -0.00028 2.63311 R11 2.05993 -0.00019 0.00000 -0.00035 -0.00035 2.05958 R12 2.05609 -0.00012 0.00000 0.00027 0.00027 2.05636 R13 2.09926 -0.00061 0.00000 -0.00060 -0.00060 2.09865 R14 3.43655 0.00169 0.00000 0.01296 0.01297 3.44953 R15 2.10250 -0.00009 0.00000 -0.00376 -0.00376 2.09873 R16 2.09714 -0.00048 0.00000 0.00047 0.00047 2.09761 R17 2.70710 -0.00292 0.00000 -0.00710 -0.00721 2.69990 R18 2.10622 -0.00124 0.00000 -0.00465 -0.00465 2.10157 R19 2.77588 -0.00097 0.00000 -0.00435 -0.00435 2.77154 R20 3.20605 -0.00135 0.00000 -0.01959 -0.01958 3.18646 A1 2.09184 0.00092 0.00000 0.00137 0.00136 2.09320 A2 2.09652 -0.00034 0.00000 -0.00094 -0.00094 2.09558 A3 2.09483 -0.00057 0.00000 -0.00042 -0.00042 2.09440 A4 2.10987 -0.00042 0.00000 -0.00011 -0.00007 2.10980 A5 2.08558 0.00020 0.00000 0.00019 0.00018 2.08576 A6 2.08773 0.00022 0.00000 -0.00009 -0.00011 2.08762 A7 2.07770 -0.00069 0.00000 -0.00060 -0.00065 2.07705 A8 2.03329 0.00297 0.00000 0.01258 0.01241 2.04570 A9 2.17212 -0.00227 0.00000 -0.01170 -0.01173 2.16039 A10 2.09269 -0.00065 0.00000 -0.00310 -0.00311 2.08958 A11 2.13213 0.00094 0.00000 0.01047 0.01036 2.14249 A12 2.05729 -0.00026 0.00000 -0.00631 -0.00645 2.05085 A13 2.10782 -0.00023 0.00000 0.00051 0.00054 2.10836 A14 2.08717 0.00014 0.00000 0.00087 0.00085 2.08802 A15 2.08819 0.00008 0.00000 -0.00137 -0.00139 2.08681 A16 2.08646 0.00108 0.00000 0.00193 0.00192 2.08838 A17 2.09717 -0.00058 0.00000 -0.00050 -0.00050 2.09667 A18 2.09955 -0.00050 0.00000 -0.00142 -0.00142 2.09814 A19 1.91883 0.00089 0.00000 0.00137 0.00123 1.92005 A20 2.02548 -0.00086 0.00000 0.00123 0.00122 2.02670 A21 1.89692 0.00054 0.00000 0.01208 0.01202 1.90894 A22 1.90882 -0.00124 0.00000 -0.02082 -0.02079 1.88803 A23 1.85222 -0.00024 0.00000 -0.00258 -0.00255 1.84966 A24 1.85277 0.00097 0.00000 0.00906 0.00891 1.86168 A25 1.97259 -0.00037 0.00000 -0.00779 -0.00777 1.96482 A26 1.95562 0.00044 0.00000 0.00463 0.00452 1.96014 A27 1.93051 0.00046 0.00000 0.00724 0.00728 1.93779 A28 1.78842 0.00018 0.00000 -0.00112 -0.00104 1.78738 A29 1.90192 0.00027 0.00000 0.00334 0.00334 1.90526 A30 1.90922 -0.00104 0.00000 -0.00713 -0.00716 1.90206 A31 2.01083 0.00065 0.00000 0.01412 0.01398 2.02481 A32 1.86015 0.00095 0.00000 -0.00219 -0.00240 1.85775 A33 1.72488 0.00095 0.00000 0.00482 0.00475 1.72963 A34 1.86292 0.00123 0.00000 0.03396 0.03400 1.89692 D1 -0.00162 -0.00008 0.00000 -0.00108 -0.00110 -0.00272 D2 -3.13854 -0.00018 0.00000 -0.00119 -0.00128 -3.13982 D3 3.13780 -0.00002 0.00000 -0.00067 -0.00065 3.13714 D4 0.00088 -0.00012 0.00000 -0.00078 -0.00083 0.00005 D5 0.00111 -0.00002 0.00000 -0.00237 -0.00234 -0.00123 D6 3.14134 0.00005 0.00000 -0.00079 -0.00079 3.14055 D7 -3.13831 -0.00008 0.00000 -0.00278 -0.00279 -3.14110 D8 0.00192 -0.00001 0.00000 -0.00120 -0.00123 0.00068 D9 0.00099 0.00010 0.00000 0.00457 0.00454 0.00553 D10 -3.12753 -0.00059 0.00000 -0.01829 -0.01851 3.13714 D11 3.13791 0.00019 0.00000 0.00468 0.00471 -3.14056 D12 0.00938 -0.00050 0.00000 -0.01817 -0.01834 -0.00895 D13 0.00013 -0.00002 0.00000 -0.00459 -0.00453 -0.00440 D14 -3.09076 -0.00059 0.00000 -0.02959 -0.02958 -3.12034 D15 3.12754 0.00077 0.00000 0.02042 0.02033 -3.13531 D16 0.03665 0.00020 0.00000 -0.00458 -0.00472 0.03193 D17 0.84174 0.00106 0.00000 0.04616 0.04623 0.88797 D18 3.01907 -0.00055 0.00000 0.01999 0.02006 3.03913 D19 -1.17862 0.00055 0.00000 0.04166 0.04174 -1.13687 D20 -2.28600 0.00032 0.00000 0.02183 0.02188 -2.26413 D21 -0.10867 -0.00129 0.00000 -0.00435 -0.00430 -0.11297 D22 1.97683 -0.00020 0.00000 0.01732 0.01739 1.99422 D23 -0.00063 -0.00008 0.00000 0.00119 0.00116 0.00053 D24 -3.14043 -0.00013 0.00000 0.00050 0.00053 -3.13990 D25 3.09241 0.00050 0.00000 0.02562 0.02539 3.11781 D26 -0.04739 0.00045 0.00000 0.02492 0.02476 -0.02263 D27 -2.52380 0.00054 0.00000 0.02638 0.02642 -2.49738 D28 -0.51383 0.00082 0.00000 0.02297 0.02304 -0.49079 D29 1.62148 0.00012 0.00000 0.02223 0.02227 1.64375 D30 0.66751 0.00000 0.00000 0.00178 0.00182 0.66932 D31 2.67748 0.00028 0.00000 -0.00163 -0.00156 2.67592 D32 -1.47039 -0.00042 0.00000 -0.00236 -0.00234 -1.47273 D33 0.00000 0.00010 0.00000 0.00233 0.00232 0.00232 D34 -3.14022 0.00003 0.00000 0.00074 0.00076 -3.13946 D35 3.13980 0.00015 0.00000 0.00303 0.00295 -3.14043 D36 -0.00042 0.00008 0.00000 0.00144 0.00139 0.00097 D37 -1.40195 -0.00076 0.00000 -0.03856 -0.03853 -1.44049 D38 0.52675 0.00118 0.00000 -0.00069 -0.00063 0.52612 D39 0.78050 -0.00127 0.00000 -0.05331 -0.05322 0.72727 D40 2.70920 0.00067 0.00000 -0.01544 -0.01532 2.69388 D41 2.77190 -0.00164 0.00000 -0.06152 -0.06153 2.71037 D42 -1.58258 0.00031 0.00000 -0.02365 -0.02362 -1.60620 D43 1.09220 -0.00020 0.00000 -0.02437 -0.02436 1.06785 D44 -3.07137 -0.00031 0.00000 -0.03200 -0.03197 -3.10335 D45 -1.05518 -0.00034 0.00000 -0.03170 -0.03163 -1.08681 D46 -1.04315 -0.00130 0.00000 0.01239 0.01238 -1.03077 D47 0.88334 0.00042 0.00000 0.02126 0.02148 0.90482 Item Value Threshold Converged? Maximum Force 0.005981 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 0.079469 0.001800 NO RMS Displacement 0.018311 0.001200 NO Predicted change in Energy=-3.837422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.974915 -0.928997 0.084542 2 6 0 1.701225 -1.492660 0.063469 3 6 0 0.549422 -0.678860 0.062465 4 6 0 0.701900 0.716825 0.076315 5 6 0 1.991303 1.277070 0.096232 6 6 0 3.122621 0.463681 0.101784 7 1 0 -0.815054 -2.141475 0.829085 8 1 0 3.855139 -1.569951 0.089242 9 1 0 1.594430 -2.576256 0.051827 10 6 0 -0.772129 -1.368053 0.033271 11 6 0 -0.467164 1.663044 0.103280 12 1 0 2.107957 2.360622 0.108570 13 1 0 4.116053 0.907443 0.119245 14 1 0 -0.291255 2.575144 -0.504373 15 8 0 -2.418705 -0.057304 1.636184 16 8 0 -1.630667 1.105143 -0.510119 17 16 0 -2.240902 -0.297095 0.200250 18 1 0 -0.715389 1.961025 1.145567 19 1 0 -0.882565 -1.912479 -0.928416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392998 0.000000 3 C 2.438456 1.410291 0.000000 4 C 2.806314 2.425003 1.404058 0.000000 5 C 2.415443 2.785072 2.430190 1.405999 0.000000 6 C 1.400595 2.418491 2.815723 2.434054 1.393382 7 H 4.048248 2.709021 2.142136 3.322303 4.483210 8 H 1.088870 2.155454 3.423817 3.895180 3.402861 9 H 2.149481 1.088909 2.166164 3.411978 3.873965 10 C 3.773028 2.476676 1.490751 2.553690 3.825860 11 C 4.308937 3.829094 2.553356 1.504250 2.488591 12 H 3.402027 3.874951 3.416080 2.163354 1.089882 13 H 2.162387 3.405143 3.903900 3.419740 2.156784 14 H 4.826354 4.565025 3.408312 2.185613 2.693658 15 O 5.679663 4.637619 3.416534 3.573604 4.858002 16 O 5.069786 4.263695 2.874597 2.436301 3.676396 17 S 5.255229 4.121705 2.819688 3.115041 4.516678 18 H 4.805865 4.351885 3.121194 2.167958 2.982462 19 H 4.107732 2.799295 2.134068 3.230055 4.413869 6 7 8 9 10 6 C 0.000000 7 H 4.777142 0.000000 8 H 2.161573 4.762847 0.000000 9 H 3.402804 2.568809 2.474844 0.000000 10 C 4.304535 1.110560 4.632009 2.657198 0.000000 11 C 3.784842 3.888726 5.397662 4.714285 3.047204 12 H 2.151273 5.415903 4.301444 4.963838 4.712068 13 H 1.088181 5.840856 2.491277 4.301080 5.392551 14 H 4.059588 4.929399 5.892943 5.513809 4.008629 15 O 5.773396 2.750795 6.636434 4.996055 2.645488 16 O 4.835251 3.605444 6.132653 4.926432 2.673773 17 S 5.418104 2.414583 6.228499 4.463897 1.825411 18 H 4.249922 4.115896 5.871400 5.207538 3.510439 19 H 4.769587 1.773642 4.857859 2.745356 1.110602 11 12 13 14 15 11 C 0.000000 12 H 2.667937 0.000000 13 H 4.645112 2.478768 0.000000 14 H 1.110006 2.485545 4.753366 0.000000 15 O 3.019587 5.354497 6.777529 4.004724 0.000000 16 O 1.428723 3.992031 5.784460 1.988708 2.564937 17 S 2.645316 5.097493 6.470576 3.542228 1.466636 18 H 1.112102 3.034192 5.050366 1.810893 2.686195 19 H 3.744505 5.317701 5.834015 4.546231 3.518320 16 17 18 19 16 O 0.000000 17 S 1.686204 0.000000 18 H 2.076431 2.884427 0.000000 19 H 3.136985 2.393414 4.396974 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.007995 -0.852438 0.076833 2 6 0 1.758591 -1.447959 -0.080612 3 6 0 0.585008 -0.667177 -0.125359 4 6 0 0.691216 0.728525 -0.015289 5 6 0 1.956477 1.321134 0.142066 6 6 0 3.109278 0.539922 0.189714 7 1 0 -0.788098 -2.211291 0.439475 8 1 0 3.905163 -1.468361 0.113796 9 1 0 1.687748 -2.531199 -0.166022 10 6 0 -0.707432 -1.388725 -0.302294 11 6 0 -0.506002 1.639201 -0.025627 12 1 0 2.037090 2.404552 0.228958 13 1 0 4.083555 1.008460 0.313783 14 1 0 -0.312074 2.591954 -0.561134 15 8 0 -2.516112 -0.225876 1.238829 16 8 0 -1.599188 1.089463 -0.763179 17 16 0 -2.218282 -0.370473 -0.189950 18 1 0 -0.844881 1.864570 1.009332 19 1 0 -0.724378 -1.874718 -1.300774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2521191 0.7145328 0.5940902 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 342.3974210559 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\ap3714\Desktop\3rdyearlab\ex3\DA_exo_opt2_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003346 0.001229 0.000583 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778576365383E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055445 0.000329749 0.000014481 2 6 -0.000118923 0.000050336 -0.000089716 3 6 0.000326572 -0.000057300 0.000390686 4 6 0.000357002 0.000395485 0.000533266 5 6 -0.000018981 -0.000000721 0.000002549 6 6 -0.000136249 -0.000322128 -0.000048580 7 1 0.000000526 0.000311735 0.000258773 8 1 -0.000008328 0.000019133 -0.000006607 9 1 -0.000042554 0.000040802 0.000005361 10 6 -0.000651281 -0.000610066 -0.001274196 11 6 0.000261223 0.000341154 -0.000624787 12 1 0.000002623 -0.000025333 0.000017755 13 1 -0.000007924 -0.000015575 -0.000002586 14 1 0.000095687 -0.000083365 -0.000023770 15 8 -0.000078980 -0.000042931 -0.000227125 16 8 -0.000310297 0.000381836 0.000637828 17 16 0.000288711 -0.000636158 0.000344727 18 1 0.000033459 0.000035182 -0.000178540 19 1 0.000063160 -0.000111834 0.000270481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274196 RMS 0.000316586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000501243 RMS 0.000157982 Search for a saddle point. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00107 0.00473 0.00758 0.01152 0.01233 Eigenvalues --- 0.01717 0.01783 0.02262 0.02699 0.02777 Eigenvalues --- 0.02994 0.03167 0.03682 0.04290 0.04451 Eigenvalues --- 0.05975 0.07071 0.08270 0.08303 0.08908 Eigenvalues --- 0.09088 0.10927 0.11027 0.11092 0.11642 Eigenvalues --- 0.13096 0.13623 0.15167 0.15616 0.16066 Eigenvalues --- 0.16355 0.18841 0.20290 0.24354 0.25067 Eigenvalues --- 0.25216 0.25718 0.26343 0.26458 0.27316 Eigenvalues --- 0.27888 0.28121 0.33210 0.37613 0.40161 Eigenvalues --- 0.47997 0.48963 0.52622 0.53099 0.53610 Eigenvalues --- 0.68608 Eigenvectors required to have negative eigenvalues: D42 D40 D41 D39 D38 1 -0.31189 -0.31170 -0.30613 -0.30594 -0.29090 D37 D22 D20 D21 D19 1 -0.28514 0.24763 0.24061 0.22668 0.22371 RFO step: Lambda0=4.735323327D-05 Lambda=-7.85472505D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03344590 RMS(Int)= 0.00064514 Iteration 2 RMS(Cart)= 0.00079689 RMS(Int)= 0.00015132 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00015132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63238 -0.00007 0.00000 0.00008 0.00011 2.63250 R2 2.64674 -0.00031 0.00000 0.00022 0.00029 2.64704 R3 2.05767 -0.00002 0.00000 -0.00004 -0.00004 2.05763 R4 2.66506 -0.00028 0.00000 -0.00034 -0.00038 2.66468 R5 2.05774 -0.00004 0.00000 0.00001 0.00001 2.05775 R6 2.65328 0.00043 0.00000 -0.00042 -0.00052 2.65276 R7 2.81711 0.00050 0.00000 0.00017 0.00009 2.81720 R8 2.65695 -0.00014 0.00000 0.00037 0.00034 2.65729 R9 2.84262 0.00003 0.00000 0.00088 0.00093 2.84355 R10 2.63311 -0.00008 0.00000 0.00006 0.00010 2.63321 R11 2.05958 -0.00002 0.00000 0.00001 0.00001 2.05959 R12 2.05636 -0.00001 0.00000 0.00003 0.00003 2.05639 R13 2.09865 -0.00003 0.00000 0.00046 0.00046 2.09912 R14 3.44953 -0.00024 0.00000 -0.00357 -0.00363 3.44590 R15 2.09873 -0.00019 0.00000 -0.00079 -0.00079 2.09794 R16 2.09761 -0.00004 0.00000 0.00072 0.00072 2.09833 R17 2.69990 0.00020 0.00000 -0.00044 -0.00038 2.69952 R18 2.10157 -0.00017 0.00000 -0.00032 -0.00032 2.10125 R19 2.77154 -0.00022 0.00000 -0.00070 -0.00070 2.77084 R20 3.18646 0.00047 0.00000 -0.00154 -0.00149 3.18497 A1 2.09320 0.00009 0.00000 -0.00020 -0.00019 2.09302 A2 2.09558 -0.00004 0.00000 0.00011 0.00010 2.09568 A3 2.09440 -0.00006 0.00000 0.00010 0.00009 2.09449 A4 2.10980 -0.00001 0.00000 -0.00037 -0.00047 2.10933 A5 2.08576 0.00005 0.00000 0.00045 0.00050 2.08626 A6 2.08762 -0.00004 0.00000 -0.00008 -0.00004 2.08759 A7 2.07705 -0.00008 0.00000 0.00099 0.00109 2.07813 A8 2.04570 -0.00022 0.00000 0.00144 0.00184 2.04754 A9 2.16039 0.00030 0.00000 -0.00249 -0.00302 2.15737 A10 2.08958 0.00000 0.00000 -0.00068 -0.00064 2.08894 A11 2.14249 -0.00011 0.00000 0.00348 0.00309 2.14558 A12 2.05085 0.00012 0.00000 -0.00275 -0.00241 2.04843 A13 2.10836 -0.00009 0.00000 0.00004 -0.00005 2.10831 A14 2.08802 0.00005 0.00000 0.00024 0.00028 2.08830 A15 2.08681 0.00004 0.00000 -0.00028 -0.00023 2.08657 A16 2.08838 0.00009 0.00000 0.00022 0.00024 2.08862 A17 2.09667 -0.00005 0.00000 -0.00007 -0.00008 2.09659 A18 2.09814 -0.00003 0.00000 -0.00015 -0.00016 2.09797 A19 1.92005 -0.00001 0.00000 0.00006 0.00024 1.92029 A20 2.02670 -0.00023 0.00000 -0.00512 -0.00581 2.02088 A21 1.90894 0.00010 0.00000 0.00215 0.00233 1.91127 A22 1.88803 -0.00015 0.00000 -0.00392 -0.00370 1.88433 A23 1.84966 0.00004 0.00000 0.00054 0.00048 1.85014 A24 1.86168 0.00028 0.00000 0.00692 0.00710 1.86879 A25 1.96482 0.00005 0.00000 -0.00279 -0.00266 1.96215 A26 1.96014 -0.00005 0.00000 0.00616 0.00582 1.96596 A27 1.93779 -0.00009 0.00000 -0.00101 -0.00099 1.93680 A28 1.78738 0.00022 0.00000 -0.00127 -0.00116 1.78622 A29 1.90526 0.00001 0.00000 0.00088 0.00085 1.90612 A30 1.90206 -0.00013 0.00000 -0.00202 -0.00192 1.90014 A31 2.02481 0.00033 0.00000 0.00014 -0.00015 2.02466 A32 1.85775 0.00008 0.00000 0.00450 0.00453 1.86227 A33 1.72963 0.00008 0.00000 -0.01087 -0.01154 1.71808 A34 1.89692 -0.00008 0.00000 0.00695 0.00710 1.90402 D1 -0.00272 -0.00002 0.00000 0.00053 0.00053 -0.00220 D2 -3.13982 -0.00004 0.00000 0.00089 0.00089 -3.13893 D3 3.13714 0.00001 0.00000 0.00051 0.00052 3.13766 D4 0.00005 -0.00002 0.00000 0.00088 0.00088 0.00092 D5 -0.00123 0.00002 0.00000 -0.00117 -0.00116 -0.00239 D6 3.14055 0.00002 0.00000 -0.00110 -0.00110 3.13946 D7 -3.14110 -0.00001 0.00000 -0.00115 -0.00115 3.14094 D8 0.00068 -0.00001 0.00000 -0.00108 -0.00109 -0.00040 D9 0.00553 -0.00001 0.00000 0.00192 0.00191 0.00744 D10 3.13714 -0.00011 0.00000 -0.00511 -0.00513 3.13201 D11 -3.14056 0.00002 0.00000 0.00156 0.00156 -3.13901 D12 -0.00895 -0.00009 0.00000 -0.00547 -0.00549 -0.01444 D13 -0.00440 0.00003 0.00000 -0.00371 -0.00370 -0.00810 D14 -3.12034 -0.00006 0.00000 -0.00575 -0.00573 -3.12607 D15 -3.13531 0.00015 0.00000 0.00379 0.00379 -3.13152 D16 0.03193 0.00006 0.00000 0.00174 0.00175 0.03368 D17 0.88797 0.00022 0.00000 -0.04513 -0.04506 0.84291 D18 3.03913 -0.00017 0.00000 -0.05425 -0.05419 2.98493 D19 -1.13687 0.00012 0.00000 -0.04706 -0.04712 -1.18399 D20 -2.26413 0.00011 0.00000 -0.05250 -0.05242 -2.31655 D21 -0.11297 -0.00028 0.00000 -0.06162 -0.06156 -0.17453 D22 1.99422 0.00001 0.00000 -0.05443 -0.05448 1.93973 D23 0.00053 -0.00003 0.00000 0.00312 0.00312 0.00365 D24 -3.13990 -0.00003 0.00000 0.00317 0.00317 -3.13673 D25 3.11781 0.00005 0.00000 0.00515 0.00512 3.12292 D26 -0.02263 0.00006 0.00000 0.00520 0.00517 -0.01745 D27 -2.49738 0.00009 0.00000 0.04375 0.04377 -2.45361 D28 -0.49079 0.00037 0.00000 0.04433 0.04436 -0.44643 D29 1.64375 0.00011 0.00000 0.04537 0.04531 1.68905 D30 0.66932 0.00001 0.00000 0.04172 0.04176 0.71108 D31 2.67592 0.00028 0.00000 0.04231 0.04234 2.71826 D32 -1.47273 0.00002 0.00000 0.04334 0.04329 -1.42944 D33 0.00232 0.00001 0.00000 -0.00066 -0.00066 0.00166 D34 -3.13946 0.00001 0.00000 -0.00073 -0.00073 -3.14019 D35 -3.14043 0.00000 0.00000 -0.00070 -0.00072 -3.14115 D36 0.00097 0.00000 0.00000 -0.00077 -0.00078 0.00019 D37 -1.44049 0.00010 0.00000 0.06213 0.06214 -1.37835 D38 0.52612 0.00007 0.00000 0.06679 0.06669 0.59281 D39 0.72727 -0.00021 0.00000 0.05526 0.05527 0.78255 D40 2.69388 -0.00024 0.00000 0.05992 0.05982 2.75370 D41 2.71037 -0.00010 0.00000 0.05742 0.05754 2.76792 D42 -1.60620 -0.00013 0.00000 0.06209 0.06209 -1.54411 D43 1.06785 -0.00039 0.00000 -0.02378 -0.02393 1.04391 D44 -3.10335 -0.00022 0.00000 -0.02479 -0.02489 -3.12824 D45 -1.08681 -0.00016 0.00000 -0.02524 -0.02526 -1.11208 D46 -1.03077 0.00004 0.00000 -0.02849 -0.02821 -1.05898 D47 0.90482 0.00013 0.00000 -0.02606 -0.02605 0.87877 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.142395 0.001800 NO RMS Displacement 0.033474 0.001200 NO Predicted change in Energy=-1.585698D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.971011 -0.929536 0.099320 2 6 0 1.697884 -1.494145 0.068112 3 6 0 0.546080 -0.680757 0.058125 4 6 0 0.696573 0.714875 0.070992 5 6 0 1.985495 1.276091 0.103385 6 6 0 3.117308 0.463422 0.118543 7 1 0 -0.811923 -2.175885 0.772887 8 1 0 3.851692 -1.569746 0.110409 9 1 0 1.591419 -2.577771 0.055819 10 6 0 -0.776181 -1.367741 0.011631 11 6 0 -0.471391 1.663560 0.081422 12 1 0 2.101548 2.359683 0.117966 13 1 0 4.110193 0.908004 0.144943 14 1 0 -0.301054 2.552155 -0.562277 15 8 0 -2.343353 -0.059962 1.698472 16 8 0 -1.648789 1.092563 -0.491620 17 16 0 -2.233972 -0.299942 0.256119 18 1 0 -0.701673 1.999880 1.115955 19 1 0 -0.899733 -1.867881 -0.971781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393058 0.000000 3 C 2.438007 1.410089 0.000000 4 C 2.806770 2.425366 1.403782 0.000000 5 C 2.415792 2.785350 2.429654 1.406177 0.000000 6 C 1.400751 2.418548 2.814961 2.434224 1.393435 7 H 4.039513 2.694551 2.142537 3.335373 4.493319 8 H 1.088849 2.155550 3.423464 3.895616 3.403165 9 H 2.149848 1.088913 2.165964 3.412110 3.874250 10 C 3.773746 2.477935 1.490799 2.551434 3.824280 11 C 4.309825 3.831061 2.555702 1.504743 2.487348 12 H 3.402245 3.875231 3.415748 2.163690 1.089886 13 H 2.162491 3.405211 3.903152 3.419878 2.156746 14 H 4.823514 4.556938 3.399155 2.184465 2.701805 15 O 5.617465 4.587652 3.380081 3.534150 4.802944 16 O 5.077465 4.266682 2.874776 2.441291 3.687239 17 S 5.245266 4.113509 2.812990 3.106802 4.506785 18 H 4.806624 4.366241 3.140335 2.167551 2.961425 19 H 4.124368 2.822883 2.135497 3.210327 4.400578 6 7 8 9 10 6 C 0.000000 7 H 4.778384 0.000000 8 H 2.161749 4.749272 0.000000 9 H 3.403105 2.540029 2.475465 0.000000 10 C 4.303933 1.110804 4.633333 2.659258 0.000000 11 C 3.784239 3.916047 5.398533 4.716431 3.047384 12 H 2.151180 5.430341 4.301567 4.964125 4.710235 13 H 1.088197 5.842252 2.491438 4.301487 5.391979 14 H 4.063437 4.939434 5.889641 5.502693 3.990075 15 O 5.708671 2.771122 6.571147 4.951777 2.647970 16 O 4.846008 3.603065 6.140490 4.926458 2.658533 17 S 5.407203 2.410070 6.218435 4.456707 1.823492 18 H 4.235581 4.191284 5.872520 5.228484 3.544848 19 H 4.770786 1.773822 4.882219 2.786709 1.110183 11 12 13 14 15 11 C 0.000000 12 H 2.665696 0.000000 13 H 4.643900 2.478458 0.000000 14 H 1.110389 2.504450 4.760513 0.000000 15 O 3.014900 5.301870 6.708104 4.013119 0.000000 16 O 1.428524 4.005273 5.796994 1.987911 2.570455 17 S 2.644343 5.088164 6.459095 3.541242 1.466267 18 H 1.111935 2.997246 5.028827 1.811619 2.697664 19 H 3.709958 5.297880 5.835407 4.479155 3.533109 16 17 18 19 16 O 0.000000 17 S 1.685414 0.000000 18 H 2.074741 2.894208 0.000000 19 H 3.091257 2.397157 4.399710 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.000005 -0.851396 0.086792 2 6 0 1.752810 -1.446565 -0.088962 3 6 0 0.580207 -0.665425 -0.145306 4 6 0 0.683980 0.729808 -0.030589 5 6 0 1.946917 1.321936 0.147474 6 6 0 3.099154 0.540634 0.207299 7 1 0 -0.783738 -2.240476 0.354024 8 1 0 3.896892 -1.467132 0.132139 9 1 0 1.682771 -2.529449 -0.179436 10 6 0 -0.710700 -1.382955 -0.348264 11 6 0 -0.510788 1.644111 -0.059378 12 1 0 2.026316 2.404891 0.241039 13 1 0 4.071507 1.008902 0.346687 14 1 0 -0.316101 2.577683 -0.628153 15 8 0 -2.454550 -0.232349 1.278647 16 8 0 -1.617220 1.081071 -0.766113 17 16 0 -2.217508 -0.373123 -0.161468 18 1 0 -0.837326 1.904792 0.971068 19 1 0 -0.735556 -1.819897 -1.368543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2333271 0.7188855 0.5987420 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 342.6077294938 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\ap3714\Desktop\3rdyearlab\ex3\DA_exo_opt2_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000423 -0.001972 -0.000700 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778737891883E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102900 0.000418326 0.000046601 2 6 -0.000013188 0.000085125 0.000126680 3 6 0.000123758 -0.000189915 -0.000254629 4 6 0.000384541 0.000741260 0.000342935 5 6 0.000021041 -0.000060047 0.000071416 6 6 -0.000195403 -0.000395471 -0.000039166 7 1 0.000121854 0.000082244 0.000001407 8 1 -0.000014511 0.000032122 0.000000414 9 1 -0.000015155 0.000058899 -0.000014245 10 6 -0.000318273 -0.001378363 -0.000016999 11 6 0.000553470 0.000453608 -0.000813138 12 1 -0.000018355 -0.000042794 -0.000013856 13 1 -0.000018691 -0.000028290 -0.000007165 14 1 0.000094534 -0.000126665 0.000056927 15 8 0.000012295 0.000221973 -0.000214110 16 8 -0.000276001 0.001239127 0.000789017 17 16 -0.000381308 -0.001266968 -0.000108115 18 1 0.000027498 0.000009647 -0.000100473 19 1 0.000014794 0.000146183 0.000146500 ------------------------------------------------------------------- Cartesian Forces: Max 0.001378363 RMS 0.000391279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001158449 RMS 0.000234060 Search for a saddle point. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00019 0.00137 0.00776 0.01152 0.01233 Eigenvalues --- 0.01677 0.01783 0.02268 0.02699 0.02777 Eigenvalues --- 0.02994 0.03227 0.03676 0.04355 0.04533 Eigenvalues --- 0.05953 0.07079 0.08257 0.08302 0.08911 Eigenvalues --- 0.09085 0.10927 0.11024 0.11092 0.11604 Eigenvalues --- 0.12981 0.13473 0.15167 0.15617 0.16055 Eigenvalues --- 0.16355 0.18783 0.20205 0.24301 0.25066 Eigenvalues --- 0.25213 0.25713 0.26341 0.26457 0.27307 Eigenvalues --- 0.27882 0.28121 0.33108 0.37493 0.40144 Eigenvalues --- 0.47965 0.48918 0.52612 0.53097 0.53610 Eigenvalues --- 0.68593 Eigenvectors required to have negative eigenvalues: D22 D19 D20 D42 D21 1 -0.26418 -0.24942 -0.24865 0.24479 -0.24416 D41 D17 D40 D18 D39 1 0.23937 -0.23389 0.23119 -0.22940 0.22577 RFO step: Lambda0=1.483616602D-04 Lambda=-2.97389034D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09386703 RMS(Int)= 0.00892735 Iteration 2 RMS(Cart)= 0.00967474 RMS(Int)= 0.00132237 Iteration 3 RMS(Cart)= 0.00009441 RMS(Int)= 0.00131902 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00131902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 -0.00013 0.00000 -0.00031 -0.00012 2.63238 R2 2.64704 -0.00045 0.00000 -0.00216 -0.00164 2.64540 R3 2.05763 -0.00003 0.00000 0.00018 0.00018 2.05780 R4 2.66468 -0.00023 0.00000 0.00030 -0.00002 2.66467 R5 2.05775 -0.00006 0.00000 -0.00010 -0.00010 2.05765 R6 2.65276 0.00085 0.00000 -0.00208 -0.00240 2.65037 R7 2.81720 0.00062 0.00000 0.00233 0.00160 2.81880 R8 2.65729 -0.00020 0.00000 -0.00059 -0.00078 2.65651 R9 2.84355 -0.00002 0.00000 -0.00497 -0.00400 2.83955 R10 2.63321 -0.00017 0.00000 -0.00039 -0.00007 2.63314 R11 2.05959 -0.00004 0.00000 -0.00009 -0.00009 2.05950 R12 2.05639 -0.00003 0.00000 0.00014 0.00014 2.05653 R13 2.09912 -0.00006 0.00000 0.00529 0.00529 2.10440 R14 3.44590 0.00031 0.00000 -0.00087 -0.00185 3.44405 R15 2.09794 -0.00020 0.00000 -0.00398 -0.00398 2.09396 R16 2.09833 -0.00012 0.00000 0.00063 0.00063 2.09896 R17 2.69952 0.00029 0.00000 -0.00094 -0.00036 2.69916 R18 2.10125 -0.00010 0.00000 -0.00232 -0.00232 2.09894 R19 2.77084 -0.00018 0.00000 -0.00044 -0.00044 2.77041 R20 3.18497 0.00116 0.00000 -0.00330 -0.00310 3.18187 A1 2.09302 0.00015 0.00000 -0.00009 0.00001 2.09302 A2 2.09568 -0.00006 0.00000 -0.00005 -0.00010 2.09558 A3 2.09449 -0.00009 0.00000 0.00014 0.00009 2.09458 A4 2.10933 0.00005 0.00000 0.00110 0.00036 2.10968 A5 2.08626 0.00000 0.00000 -0.00004 0.00033 2.08659 A6 2.08759 -0.00004 0.00000 -0.00107 -0.00070 2.08689 A7 2.07813 -0.00024 0.00000 -0.00189 -0.00107 2.07707 A8 2.04754 -0.00027 0.00000 -0.01253 -0.00948 2.03806 A9 2.15737 0.00051 0.00000 0.01465 0.01068 2.16805 A10 2.08894 -0.00003 0.00000 0.00123 0.00129 2.09023 A11 2.14558 0.00003 0.00000 -0.00285 -0.00507 2.14051 A12 2.04843 0.00000 0.00000 0.00186 0.00396 2.05239 A13 2.10831 -0.00004 0.00000 0.00003 -0.00047 2.10784 A14 2.08830 0.00001 0.00000 0.00017 0.00042 2.08872 A15 2.08657 0.00004 0.00000 -0.00019 0.00006 2.08663 A16 2.08862 0.00012 0.00000 -0.00043 -0.00021 2.08841 A17 2.09659 -0.00008 0.00000 0.00031 0.00019 2.09679 A18 2.09797 -0.00004 0.00000 0.00013 0.00001 2.09799 A19 1.92029 0.00014 0.00000 -0.01974 -0.01794 1.90235 A20 2.02088 -0.00052 0.00000 0.02411 0.01760 2.03849 A21 1.91127 0.00005 0.00000 0.00464 0.00631 1.91758 A22 1.88433 0.00020 0.00000 -0.01355 -0.01115 1.87318 A23 1.85014 0.00000 0.00000 -0.00092 -0.00153 1.84861 A24 1.86879 0.00016 0.00000 0.00399 0.00532 1.87411 A25 1.96215 0.00015 0.00000 -0.00315 -0.00226 1.95989 A26 1.96596 -0.00013 0.00000 -0.00168 -0.00324 1.96272 A27 1.93680 -0.00017 0.00000 0.00600 0.00583 1.94264 A28 1.78622 0.00022 0.00000 -0.00353 -0.00296 1.78326 A29 1.90612 0.00001 0.00000 -0.00077 -0.00086 1.90526 A30 1.90014 -0.00005 0.00000 0.00249 0.00290 1.90304 A31 2.02466 0.00039 0.00000 0.04013 0.03755 2.06221 A32 1.86227 0.00002 0.00000 -0.01590 -0.01527 1.84700 A33 1.71808 0.00027 0.00000 0.04284 0.03560 1.75368 A34 1.90402 -0.00044 0.00000 -0.00871 -0.00680 1.89723 D1 -0.00220 -0.00001 0.00000 0.00080 0.00081 -0.00139 D2 -3.13893 -0.00003 0.00000 0.00329 0.00317 -3.13577 D3 3.13766 0.00001 0.00000 0.00072 0.00078 3.13844 D4 0.00092 -0.00001 0.00000 0.00321 0.00314 0.00406 D5 -0.00239 0.00003 0.00000 -0.00451 -0.00442 -0.00681 D6 3.13946 0.00002 0.00000 -0.00286 -0.00285 3.13660 D7 3.14094 0.00001 0.00000 -0.00442 -0.00439 3.13655 D8 -0.00040 0.00000 0.00000 -0.00278 -0.00282 -0.00323 D9 0.00744 -0.00003 0.00000 0.00602 0.00588 0.01333 D10 3.13201 -0.00002 0.00000 0.02027 0.01997 -3.13120 D11 -3.13901 -0.00001 0.00000 0.00354 0.00352 -3.13549 D12 -0.01444 0.00000 0.00000 0.01779 0.01761 0.00317 D13 -0.00810 0.00005 0.00000 -0.00910 -0.00892 -0.01701 D14 -3.12607 0.00004 0.00000 -0.02178 -0.02130 3.13581 D15 -3.13152 0.00005 0.00000 -0.02401 -0.02391 3.12775 D16 0.03368 0.00004 0.00000 -0.03669 -0.03630 -0.00262 D17 0.84291 -0.00002 0.00000 0.18452 0.18545 1.02836 D18 2.98493 -0.00002 0.00000 0.16838 0.16895 -3.12930 D19 -1.18399 -0.00012 0.00000 0.19427 0.19394 -0.99006 D20 -2.31655 -0.00002 0.00000 0.19928 0.20021 -2.11633 D21 -0.17453 -0.00002 0.00000 0.18315 0.18371 0.00919 D22 1.93973 -0.00013 0.00000 0.20903 0.20870 2.14843 D23 0.00365 -0.00003 0.00000 0.00554 0.00543 0.00908 D24 -3.13673 -0.00002 0.00000 0.00405 0.00407 -3.13266 D25 3.12292 -0.00002 0.00000 0.01745 0.01708 3.14001 D26 -0.01745 -0.00002 0.00000 0.01596 0.01572 -0.00174 D27 -2.45361 -0.00001 0.00000 -0.04694 -0.04700 -2.50061 D28 -0.44643 0.00028 0.00000 -0.05455 -0.05428 -0.50071 D29 1.68905 0.00000 0.00000 -0.04809 -0.04854 1.64051 D30 0.71108 -0.00001 0.00000 -0.05933 -0.05910 0.65198 D31 2.71826 0.00028 0.00000 -0.06694 -0.06638 2.65188 D32 -1.42944 -0.00001 0.00000 -0.06048 -0.06064 -1.49008 D33 0.00166 -0.00001 0.00000 0.00134 0.00132 0.00297 D34 -3.14019 0.00000 0.00000 -0.00030 -0.00025 -3.14044 D35 -3.14115 -0.00001 0.00000 0.00283 0.00268 -3.13847 D36 0.00019 0.00000 0.00000 0.00119 0.00111 0.00130 D37 -1.37835 0.00003 0.00000 -0.21391 -0.21334 -1.59169 D38 0.59281 -0.00034 0.00000 -0.21127 -0.21158 0.38123 D39 0.78255 0.00001 0.00000 -0.23358 -0.23352 0.54902 D40 2.75370 -0.00036 0.00000 -0.23095 -0.23176 2.52194 D41 2.76792 0.00018 0.00000 -0.23917 -0.23804 2.52988 D42 -1.54411 -0.00019 0.00000 -0.23654 -0.23628 -1.78039 D43 1.04391 -0.00056 0.00000 -0.00995 -0.01135 1.03256 D44 -3.12824 -0.00031 0.00000 -0.01675 -0.01749 3.13746 D45 -1.11208 -0.00022 0.00000 -0.01831 -0.01872 -1.13079 D46 -1.05898 0.00025 0.00000 0.13153 0.13342 -0.92556 D47 0.87877 0.00026 0.00000 0.12987 0.12981 1.00859 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.448863 0.001800 NO RMS Displacement 0.098410 0.001200 NO Predicted change in Energy=-5.098040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.978938 -0.928444 0.042185 2 6 0 1.702864 -1.487024 0.034181 3 6 0 0.554724 -0.669217 0.070159 4 6 0 0.712765 0.724083 0.098099 5 6 0 2.003966 1.279791 0.110633 6 6 0 3.132118 0.462381 0.084749 7 1 0 -0.820309 -2.035434 0.958564 8 1 0 3.856613 -1.572534 0.017039 9 1 0 1.590714 -2.569742 0.006515 10 6 0 -0.765263 -1.363937 0.071903 11 6 0 -0.453071 1.671551 0.129866 12 1 0 2.125142 2.362453 0.140802 13 1 0 4.127416 0.902371 0.095826 14 1 0 -0.266538 2.589339 -0.467273 15 8 0 -2.580881 -0.118195 1.514030 16 8 0 -1.613193 1.130535 -0.503816 17 16 0 -2.249890 -0.307184 0.098406 18 1 0 -0.710354 1.960070 1.171133 19 1 0 -0.844625 -2.023996 -0.814584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392997 0.000000 3 C 2.438194 1.410081 0.000000 4 C 2.805265 2.423505 1.402513 0.000000 5 C 2.414862 2.784201 2.429109 1.405762 0.000000 6 C 1.399883 2.417748 2.814904 2.433503 1.393398 7 H 4.061952 2.742560 2.132259 3.271949 4.436917 8 H 1.088943 2.155514 3.423634 3.894200 3.402472 9 H 2.149952 1.088862 2.165484 3.410054 3.873051 10 C 3.769560 2.471482 1.491646 2.558336 3.828763 11 C 4.306548 3.825417 2.549198 1.502624 2.488147 12 H 3.401279 3.874037 3.415000 2.163536 1.089840 13 H 2.161889 3.404624 3.903162 3.419303 2.156782 14 H 4.813259 4.554859 3.403159 2.181252 2.684042 15 O 5.808134 4.734355 3.495770 3.682716 4.994468 16 O 5.062132 4.258790 2.875486 2.436717 3.672011 17 S 5.265906 4.125580 2.828026 3.137011 4.540257 18 H 4.819638 4.358754 3.118608 2.168947 2.992485 19 H 4.068650 2.738328 2.139246 3.287916 4.459316 6 7 8 9 10 6 C 0.000000 7 H 4.756502 0.000000 8 H 2.161101 4.793156 0.000000 9 H 3.402325 2.646680 2.475647 0.000000 10 C 4.304090 1.113601 4.626906 2.647428 0.000000 11 C 3.783875 3.816195 5.395386 4.709654 3.052050 12 H 2.151143 5.355915 4.300864 4.962882 4.716479 13 H 1.088270 5.818505 2.490923 4.300977 5.392127 14 H 4.047165 4.871160 5.878445 5.503633 4.020924 15 O 5.917624 2.661572 6.767378 5.068027 2.632123 16 O 4.828128 3.576392 6.123451 4.921129 2.696818 17 S 5.436767 2.402171 6.236755 4.458459 1.822511 18 H 4.264726 4.002665 5.887988 5.212527 3.501477 19 H 4.775495 1.773352 4.795524 2.627341 1.108077 11 12 13 14 15 11 C 0.000000 12 H 2.669204 0.000000 13 H 4.644746 2.478501 0.000000 14 H 1.110723 2.478178 4.740230 0.000000 15 O 3.105909 5.494180 6.932107 4.075841 0.000000 16 O 1.428333 3.988522 5.776351 1.985680 2.562703 17 S 2.673002 5.125394 6.490999 3.555774 1.466036 18 H 1.110709 3.043605 5.067448 1.810339 2.817026 19 H 3.834367 5.382677 5.840690 4.662367 3.474062 16 17 18 19 16 O 0.000000 17 S 1.683772 0.000000 18 H 2.075741 2.943018 0.000000 19 H 3.261646 2.399117 4.453524 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.016437 -0.870599 0.044141 2 6 0 1.757807 -1.453718 -0.083381 3 6 0 0.590802 -0.662266 -0.088836 4 6 0 0.713178 0.730632 0.020260 5 6 0 1.986642 1.310956 0.153237 6 6 0 3.132993 0.518973 0.167332 7 1 0 -0.810514 -2.100176 0.628978 8 1 0 3.908819 -1.494634 0.049708 9 1 0 1.673763 -2.535599 -0.173325 10 6 0 -0.709059 -1.382708 -0.216630 11 6 0 -0.474272 1.651405 0.015850 12 1 0 2.079512 2.392834 0.246318 13 1 0 4.114242 0.977846 0.271829 14 1 0 -0.268010 2.602457 -0.519557 15 8 0 -2.651159 -0.250271 1.152276 16 8 0 -1.573526 1.120554 -0.725752 17 16 0 -2.216650 -0.358997 -0.243662 18 1 0 -0.811227 1.880374 1.049149 19 1 0 -0.709870 -1.997466 -1.138534 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2828975 0.7050746 0.5836809 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 341.7963767072 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\ap3714\Desktop\3rdyearlab\ex3\DA_exo_opt2_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.001991 0.005655 0.003967 Ang= -0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778050546941E-01 A.U. after 18 cycles NFock= 17 Conv=0.46D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184240 -0.000549851 -0.000004704 2 6 0.000746866 -0.000173685 0.000203004 3 6 -0.000698073 -0.001396135 -0.000926149 4 6 -0.000184150 0.000513269 0.000203474 5 6 0.000538951 0.000052965 -0.000080945 6 6 -0.000014243 0.000530878 0.000034775 7 1 0.000167598 -0.000372083 -0.000198566 8 1 -0.000003358 -0.000007561 0.000025821 9 1 0.000126774 -0.000043179 -0.000039915 10 6 0.001198839 -0.000370657 0.001751385 11 6 -0.001141261 -0.000167128 0.000245940 12 1 -0.000041812 0.000022786 -0.000061064 13 1 -0.000002302 0.000001915 0.000005148 14 1 -0.000126400 0.000124730 0.000135602 15 8 0.000032797 -0.000415956 0.000298776 16 8 -0.000092070 -0.000582651 -0.000719995 17 16 0.000308611 0.002978134 -0.000440224 18 1 -0.000276487 -0.000236429 -0.000030920 19 1 -0.000356039 0.000090640 -0.000401442 ------------------------------------------------------------------- Cartesian Forces: Max 0.002978134 RMS 0.000624276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001456034 RMS 0.000388064 Search for a saddle point. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00114 0.00280 0.00777 0.01153 0.01233 Eigenvalues --- 0.01678 0.01784 0.02269 0.02699 0.02778 Eigenvalues --- 0.02994 0.03260 0.03681 0.04364 0.04546 Eigenvalues --- 0.05972 0.07093 0.08299 0.08304 0.08922 Eigenvalues --- 0.09088 0.10927 0.11031 0.11093 0.11699 Eigenvalues --- 0.13475 0.13893 0.15172 0.15623 0.16116 Eigenvalues --- 0.16366 0.19062 0.20517 0.24372 0.25073 Eigenvalues --- 0.25215 0.25740 0.26347 0.26458 0.27336 Eigenvalues --- 0.27898 0.28121 0.33343 0.37772 0.40195 Eigenvalues --- 0.48026 0.48978 0.52636 0.53102 0.53611 Eigenvalues --- 0.68635 Eigenvectors required to have negative eigenvalues: D22 D21 D20 D32 D19 1 0.25019 0.24892 0.24227 -0.22524 0.22496 D18 D42 D41 D17 D31 1 0.22370 -0.22000 -0.21896 0.21705 -0.21366 RFO step: Lambda0=1.110917533D-04 Lambda=-2.51893653D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04757014 RMS(Int)= 0.00152526 Iteration 2 RMS(Cart)= 0.00176435 RMS(Int)= 0.00026539 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00026539 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63238 -0.00014 0.00000 -0.00035 -0.00031 2.63207 R2 2.64540 0.00054 0.00000 0.00040 0.00051 2.64590 R3 2.05780 0.00000 0.00000 -0.00008 -0.00008 2.05773 R4 2.66467 0.00072 0.00000 0.00041 0.00035 2.66501 R5 2.05765 0.00003 0.00000 0.00007 0.00007 2.05772 R6 2.65037 0.00106 0.00000 0.00361 0.00354 2.65390 R7 2.81880 -0.00056 0.00000 -0.00083 -0.00097 2.81783 R8 2.65651 0.00043 0.00000 0.00072 0.00068 2.65718 R9 2.83955 0.00083 0.00000 0.00227 0.00245 2.84200 R10 2.63314 -0.00004 0.00000 -0.00042 -0.00035 2.63279 R11 2.05950 0.00002 0.00000 0.00007 0.00007 2.05957 R12 2.05653 0.00000 0.00000 -0.00007 -0.00007 2.05646 R13 2.10440 0.00006 0.00000 -0.00393 -0.00393 2.10047 R14 3.44405 0.00121 0.00000 0.00717 0.00698 3.45102 R15 2.09396 0.00029 0.00000 0.00213 0.00213 2.09610 R16 2.09896 0.00001 0.00000 -0.00051 -0.00051 2.09845 R17 2.69916 -0.00085 0.00000 -0.00182 -0.00175 2.69741 R18 2.09894 -0.00003 0.00000 0.00117 0.00117 2.10010 R19 2.77041 0.00023 0.00000 0.00023 0.00023 2.77064 R20 3.18187 -0.00146 0.00000 -0.00034 -0.00026 3.18161 A1 2.09302 0.00010 0.00000 0.00009 0.00011 2.09313 A2 2.09558 -0.00006 0.00000 0.00006 0.00005 2.09563 A3 2.09458 -0.00004 0.00000 -0.00015 -0.00016 2.09442 A4 2.10968 -0.00006 0.00000 0.00063 0.00048 2.11016 A5 2.08659 -0.00010 0.00000 -0.00079 -0.00071 2.08588 A6 2.08689 0.00017 0.00000 0.00017 0.00025 2.08713 A7 2.07707 -0.00003 0.00000 -0.00042 -0.00026 2.07681 A8 2.03806 0.00083 0.00000 0.00415 0.00476 2.04282 A9 2.16805 -0.00080 0.00000 -0.00373 -0.00450 2.16355 A10 2.09023 -0.00024 0.00000 -0.00119 -0.00118 2.08905 A11 2.14051 0.00035 0.00000 0.00577 0.00532 2.14583 A12 2.05239 -0.00011 0.00000 -0.00463 -0.00421 2.04818 A13 2.10784 0.00009 0.00000 0.00095 0.00084 2.10868 A14 2.08872 -0.00009 0.00000 -0.00082 -0.00076 2.08796 A15 2.08663 0.00000 0.00000 -0.00013 -0.00008 2.08655 A16 2.08841 0.00013 0.00000 0.00005 0.00009 2.08850 A17 2.09679 -0.00006 0.00000 -0.00015 -0.00017 2.09662 A18 2.09799 -0.00007 0.00000 0.00010 0.00008 2.09807 A19 1.90235 0.00005 0.00000 0.01016 0.01048 1.91283 A20 2.03849 -0.00046 0.00000 -0.00922 -0.01051 2.02798 A21 1.91758 0.00035 0.00000 -0.00245 -0.00219 1.91539 A22 1.87318 0.00049 0.00000 0.00941 0.00997 1.88315 A23 1.84861 -0.00009 0.00000 0.00268 0.00259 1.85120 A24 1.87411 -0.00031 0.00000 -0.00945 -0.00933 1.86478 A25 1.95989 0.00003 0.00000 0.00037 0.00055 1.96045 A26 1.96272 0.00037 0.00000 0.00451 0.00424 1.96696 A27 1.94264 0.00007 0.00000 -0.00319 -0.00325 1.93938 A28 1.78326 -0.00035 0.00000 0.00190 0.00204 1.78530 A29 1.90526 0.00001 0.00000 0.00026 0.00024 1.90550 A30 1.90304 -0.00016 0.00000 -0.00360 -0.00356 1.89948 A31 2.06221 -0.00110 0.00000 -0.01912 -0.01962 2.04260 A32 1.84700 -0.00050 0.00000 0.00470 0.00484 1.85184 A33 1.75368 0.00110 0.00000 -0.00729 -0.00872 1.74496 A34 1.89723 0.00031 0.00000 0.00343 0.00381 1.90104 D1 -0.00139 0.00002 0.00000 -0.00020 -0.00019 -0.00158 D2 -3.13577 0.00008 0.00000 -0.00220 -0.00224 -3.13800 D3 3.13844 -0.00003 0.00000 -0.00038 -0.00035 3.13809 D4 0.00406 0.00003 0.00000 -0.00238 -0.00240 0.00167 D5 -0.00681 -0.00002 0.00000 0.00301 0.00304 -0.00377 D6 3.13660 -0.00001 0.00000 0.00178 0.00178 3.13839 D7 3.13655 0.00002 0.00000 0.00318 0.00320 3.13975 D8 -0.00323 0.00003 0.00000 0.00195 0.00194 -0.00128 D9 0.01333 0.00001 0.00000 -0.00512 -0.00519 0.00814 D10 -3.13120 0.00028 0.00000 -0.00599 -0.00607 -3.13727 D11 -3.13549 -0.00005 0.00000 -0.00312 -0.00315 -3.13863 D12 0.00317 0.00022 0.00000 -0.00400 -0.00403 -0.00086 D13 -0.01701 -0.00004 0.00000 0.00761 0.00769 -0.00932 D14 3.13581 -0.00006 0.00000 0.01343 0.01363 -3.13375 D15 3.12775 -0.00033 0.00000 0.00853 0.00862 3.13637 D16 -0.00262 -0.00035 0.00000 0.01436 0.01456 0.01194 D17 1.02836 -0.00029 0.00000 -0.09590 -0.09566 0.93270 D18 -3.12930 0.00006 0.00000 -0.08180 -0.08153 3.07235 D19 -0.99006 -0.00041 0.00000 -0.10351 -0.10351 -1.09357 D20 -2.11633 -0.00001 0.00000 -0.09682 -0.09658 -2.21292 D21 0.00919 0.00035 0.00000 -0.08272 -0.08245 -0.07326 D22 2.14843 -0.00012 0.00000 -0.10443 -0.10444 2.04400 D23 0.00908 0.00003 0.00000 -0.00490 -0.00495 0.00413 D24 -3.13266 -0.00002 0.00000 -0.00392 -0.00392 -3.13658 D25 3.14001 0.00006 0.00000 -0.01037 -0.01050 3.12950 D26 -0.00174 0.00000 0.00000 -0.00939 -0.00947 -0.01121 D27 -2.50061 -0.00019 0.00000 0.02059 0.02056 -2.48005 D28 -0.50071 -0.00038 0.00000 0.02611 0.02622 -0.47449 D29 1.64051 -0.00028 0.00000 0.02233 0.02224 1.66275 D30 0.65198 -0.00021 0.00000 0.02628 0.02635 0.67834 D31 2.65188 -0.00040 0.00000 0.03180 0.03201 2.68390 D32 -1.49008 -0.00029 0.00000 0.02802 0.02803 -1.46205 D33 0.00297 -0.00001 0.00000 -0.00047 -0.00048 0.00249 D34 -3.14044 -0.00001 0.00000 0.00076 0.00078 -3.13966 D35 -3.13847 0.00005 0.00000 -0.00146 -0.00151 -3.13998 D36 0.00130 0.00004 0.00000 -0.00023 -0.00025 0.00105 D37 -1.59169 -0.00030 0.00000 0.09393 0.09404 -1.49764 D38 0.38123 0.00030 0.00000 0.09635 0.09634 0.47758 D39 0.54902 -0.00017 0.00000 0.10844 0.10848 0.65751 D40 2.52194 0.00043 0.00000 0.11086 0.11079 2.63273 D41 2.52988 -0.00018 0.00000 0.11151 0.11171 2.64158 D42 -1.78039 0.00042 0.00000 0.11393 0.11401 -1.66638 D43 1.03256 0.00022 0.00000 0.00098 0.00065 1.03321 D44 3.13746 0.00022 0.00000 0.00481 0.00467 -3.14105 D45 -1.13079 -0.00001 0.00000 0.00458 0.00450 -1.12630 D46 -0.92556 -0.00036 0.00000 -0.05890 -0.05857 -0.98412 D47 1.00859 -0.00034 0.00000 -0.05574 -0.05577 0.95282 Item Value Threshold Converged? Maximum Force 0.001456 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.207764 0.001800 NO RMS Displacement 0.047614 0.001200 NO Predicted change in Energy=-7.145053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.976042 -0.928638 0.070784 2 6 0 1.702023 -1.491176 0.050653 3 6 0 0.550530 -0.677057 0.061712 4 6 0 0.703924 0.718755 0.083516 5 6 0 1.994102 1.277450 0.105277 6 6 0 3.124656 0.463286 0.100553 7 1 0 -0.813013 -2.110876 0.871469 8 1 0 3.855889 -1.570156 0.065208 9 1 0 1.594274 -2.574549 0.030941 10 6 0 -0.769795 -1.369815 0.044157 11 6 0 -0.461213 1.669389 0.106573 12 1 0 2.111911 2.360723 0.126939 13 1 0 4.118495 0.906208 0.119360 14 1 0 -0.279635 2.574247 -0.510976 15 8 0 -2.470937 -0.089850 1.605470 16 8 0 -1.632437 1.119900 -0.496576 17 16 0 -2.243669 -0.299156 0.172234 18 1 0 -0.704562 1.979380 1.145674 19 1 0 -0.875448 -1.951199 -0.894549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392831 0.000000 3 C 2.438541 1.410265 0.000000 4 C 2.806526 2.425093 1.404385 0.000000 5 C 2.414999 2.784525 2.430206 1.406120 0.000000 6 C 1.400152 2.417912 2.815674 2.434235 1.393211 7 H 4.049162 2.717199 2.137941 3.305870 4.466284 8 H 1.088902 2.155363 3.423892 3.895425 3.402458 9 H 2.149393 1.088897 2.165831 3.411941 3.873407 10 C 3.771822 2.474804 1.491133 2.556467 3.827646 11 C 4.308799 3.830390 2.555669 1.503921 2.486401 12 H 3.401437 3.874397 3.416179 2.163417 1.089876 13 H 2.161995 3.404630 3.903899 3.419900 2.156632 14 H 4.817476 4.557418 3.404133 2.182580 2.689114 15 O 5.720874 4.668486 3.443438 3.612468 4.904759 16 O 5.075084 4.270340 2.882028 2.440493 3.679516 17 S 5.258509 4.123612 2.821802 3.119666 4.522043 18 H 4.812360 4.362967 3.131596 2.168222 2.976226 19 H 4.100179 2.783592 2.138056 3.252642 4.433751 6 7 8 9 10 6 C 0.000000 7 H 4.767165 0.000000 8 H 2.161212 4.768760 0.000000 9 H 3.402258 2.591623 2.474850 0.000000 10 C 4.304671 1.111523 4.630068 2.653372 0.000000 11 C 3.783276 3.872884 5.397567 4.716117 3.055467 12 H 2.150957 5.394878 4.300823 4.963273 4.714658 13 H 1.088232 5.829943 2.490838 4.300602 5.392710 14 H 4.052076 4.913860 5.883080 5.505934 4.012986 15 O 5.820774 2.715146 6.677757 5.017849 2.640055 16 O 4.839178 3.602904 6.137893 4.933446 2.689838 17 S 5.422672 2.412060 6.231492 4.463987 1.826203 18 H 4.248969 4.100871 5.879144 5.221642 3.526288 19 H 4.777112 1.774321 4.842714 2.710097 1.109207 11 12 13 14 15 11 C 0.000000 12 H 2.664456 0.000000 13 H 4.642880 2.478316 0.000000 14 H 1.110452 2.484356 4.745864 0.000000 15 O 3.062778 5.403135 6.827977 4.047043 0.000000 16 O 1.427407 3.993564 5.787768 1.986304 2.566160 17 S 2.656431 5.103733 6.475556 3.546921 1.466160 18 H 1.111326 3.019233 5.046474 1.810779 2.759204 19 H 3.779218 5.344196 5.842281 4.580587 3.501471 16 17 18 19 16 O 0.000000 17 S 1.683636 0.000000 18 H 2.072835 2.916876 0.000000 19 H 3.187956 2.395683 4.431836 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.011175 -0.858381 0.066276 2 6 0 1.759405 -1.449837 -0.086137 3 6 0 0.587261 -0.666345 -0.118791 4 6 0 0.697816 0.729038 -0.004848 5 6 0 1.965676 1.316959 0.150235 6 6 0 3.116466 0.532530 0.187546 7 1 0 -0.792230 -2.178888 0.497657 8 1 0 3.907146 -1.476628 0.092969 9 1 0 1.685083 -2.532433 -0.176461 10 6 0 -0.707064 -1.389042 -0.279757 11 6 0 -0.492824 1.647713 -0.018790 12 1 0 2.049878 2.399586 0.243284 13 1 0 4.092590 0.997818 0.309765 14 1 0 -0.290680 2.591923 -0.567160 15 8 0 -2.559868 -0.246478 1.214083 16 8 0 -1.597657 1.106519 -0.742630 17 16 0 -2.216970 -0.364426 -0.206529 18 1 0 -0.824346 1.889210 1.014079 19 1 0 -0.723185 -1.915917 -1.255709 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2567461 0.7113953 0.5902134 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 342.1059806218 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\ap3714\Desktop\3rdyearlab\ex3\DA_exo_opt2_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000408 -0.002574 -0.002280 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778857986927E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024202 -0.000060317 -0.000005615 2 6 -0.000070582 -0.000020008 -0.000039544 3 6 -0.000070229 0.000241271 0.000134860 4 6 0.000083466 -0.000326601 0.000014632 5 6 -0.000033334 0.000018123 -0.000006110 6 6 0.000046539 0.000046569 0.000015614 7 1 -0.000107033 0.000078700 0.000017385 8 1 0.000002727 -0.000006766 0.000007408 9 1 -0.000009413 -0.000011780 -0.000005369 10 6 -0.000153102 0.000529655 -0.000331505 11 6 0.000200391 0.000291200 0.000130976 12 1 0.000005433 0.000010865 -0.000019201 13 1 0.000004791 0.000004976 -0.000006161 14 1 0.000008182 0.000086638 0.000044433 15 8 0.000044091 -0.000005520 0.000016013 16 8 -0.000102481 -0.000606663 -0.000310590 17 16 -0.000009771 -0.000168609 0.000272376 18 1 0.000023299 -0.000016704 0.000069375 19 1 0.000112824 -0.000085029 0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606663 RMS 0.000156857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454137 RMS 0.000098324 Search for a saddle point. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00096 0.00321 0.00772 0.01154 0.01233 Eigenvalues --- 0.01688 0.01783 0.02271 0.02699 0.02777 Eigenvalues --- 0.02994 0.03257 0.03680 0.04351 0.04515 Eigenvalues --- 0.05964 0.07092 0.08301 0.08302 0.08916 Eigenvalues --- 0.09087 0.10927 0.11028 0.11092 0.11665 Eigenvalues --- 0.13264 0.13746 0.15170 0.15620 0.16094 Eigenvalues --- 0.16362 0.18963 0.20371 0.24358 0.25070 Eigenvalues --- 0.25214 0.25729 0.26345 0.26458 0.27325 Eigenvalues --- 0.27891 0.28121 0.33244 0.37656 0.40183 Eigenvalues --- 0.48001 0.48957 0.52626 0.53101 0.53610 Eigenvalues --- 0.68619 Eigenvectors required to have negative eigenvalues: D21 D41 D42 D22 D37 1 0.26207 -0.26041 -0.25472 0.25342 -0.25335 D39 D20 D38 D40 D18 1 -0.25126 0.25053 -0.24766 -0.24557 0.23417 RFO step: Lambda0=2.238226905D-06 Lambda=-2.10748121D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00902124 RMS(Int)= 0.00007803 Iteration 2 RMS(Cart)= 0.00008690 RMS(Int)= 0.00002107 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63207 0.00003 0.00000 0.00009 0.00010 2.63216 R2 2.64590 0.00007 0.00000 0.00049 0.00050 2.64640 R3 2.05773 0.00001 0.00000 0.00000 0.00000 2.05773 R4 2.66501 -0.00001 0.00000 0.00013 0.00013 2.66514 R5 2.05772 0.00001 0.00000 0.00000 0.00000 2.05772 R6 2.65390 -0.00032 0.00000 -0.00031 -0.00031 2.65359 R7 2.81783 -0.00011 0.00000 -0.00026 -0.00025 2.81759 R8 2.65718 0.00002 0.00000 -0.00024 -0.00024 2.65694 R9 2.84200 0.00002 0.00000 0.00045 0.00044 2.84244 R10 2.63279 0.00004 0.00000 0.00016 0.00016 2.63295 R11 2.05957 0.00001 0.00000 -0.00002 -0.00002 2.05955 R12 2.05646 0.00001 0.00000 -0.00004 -0.00004 2.05642 R13 2.10047 -0.00004 0.00000 0.00058 0.00058 2.10106 R14 3.45102 -0.00039 0.00000 -0.00179 -0.00177 3.44925 R15 2.09610 0.00003 0.00000 0.00039 0.00039 2.09649 R16 2.09845 0.00005 0.00000 -0.00071 -0.00071 2.09774 R17 2.69741 0.00045 0.00000 0.00299 0.00297 2.70038 R18 2.10010 0.00006 0.00000 0.00029 0.00029 2.10039 R19 2.77064 0.00001 0.00000 0.00058 0.00058 2.77122 R20 3.18161 -0.00008 0.00000 -0.00054 -0.00054 3.18107 A1 2.09313 -0.00004 0.00000 0.00020 0.00020 2.09333 A2 2.09563 0.00002 0.00000 -0.00007 -0.00007 2.09556 A3 2.09442 0.00002 0.00000 -0.00013 -0.00013 2.09429 A4 2.11016 0.00000 0.00000 -0.00034 -0.00035 2.10982 A5 2.08588 0.00001 0.00000 0.00011 0.00011 2.08599 A6 2.08713 -0.00001 0.00000 0.00023 0.00024 2.08737 A7 2.07681 0.00004 0.00000 -0.00004 -0.00004 2.07677 A8 2.04282 -0.00011 0.00000 0.00041 0.00044 2.04326 A9 2.16355 0.00008 0.00000 -0.00037 -0.00040 2.16315 A10 2.08905 0.00006 0.00000 0.00068 0.00069 2.08974 A11 2.14583 -0.00014 0.00000 -0.00372 -0.00377 2.14206 A12 2.04818 0.00007 0.00000 0.00307 0.00311 2.05129 A13 2.10868 -0.00002 0.00000 -0.00051 -0.00052 2.10816 A14 2.08796 0.00001 0.00000 0.00013 0.00014 2.08809 A15 2.08655 0.00001 0.00000 0.00038 0.00039 2.08694 A16 2.08850 -0.00004 0.00000 0.00002 0.00002 2.08852 A17 2.09662 0.00002 0.00000 -0.00006 -0.00006 2.09656 A18 2.09807 0.00002 0.00000 0.00004 0.00004 2.09811 A19 1.91283 -0.00004 0.00000 -0.00068 -0.00067 1.91217 A20 2.02798 0.00028 0.00000 0.00221 0.00218 2.03016 A21 1.91539 -0.00012 0.00000 -0.00067 -0.00067 1.91472 A22 1.88315 -0.00022 0.00000 -0.00241 -0.00239 1.88075 A23 1.85120 0.00003 0.00000 -0.00122 -0.00122 1.84998 A24 1.86478 0.00005 0.00000 0.00250 0.00250 1.86728 A25 1.96045 0.00001 0.00000 0.00324 0.00326 1.96371 A26 1.96696 -0.00012 0.00000 -0.00698 -0.00706 1.95990 A27 1.93938 0.00002 0.00000 0.00045 0.00046 1.93984 A28 1.78530 0.00011 0.00000 0.00213 0.00218 1.78748 A29 1.90550 -0.00003 0.00000 -0.00031 -0.00032 1.90519 A30 1.89948 0.00002 0.00000 0.00166 0.00166 1.90114 A31 2.04260 0.00013 0.00000 -0.00599 -0.00612 2.03648 A32 1.85184 0.00003 0.00000 -0.00039 -0.00040 1.85144 A33 1.74496 -0.00030 0.00000 -0.00606 -0.00611 1.73885 A34 1.90104 0.00010 0.00000 0.00032 0.00032 1.90136 D1 -0.00158 -0.00001 0.00000 -0.00127 -0.00127 -0.00285 D2 -3.13800 -0.00002 0.00000 -0.00124 -0.00125 -3.13925 D3 3.13809 0.00000 0.00000 -0.00106 -0.00106 3.13703 D4 0.00167 -0.00001 0.00000 -0.00103 -0.00103 0.00063 D5 -0.00377 0.00001 0.00000 0.00033 0.00033 -0.00344 D6 3.13839 0.00001 0.00000 0.00095 0.00095 3.13933 D7 3.13975 0.00000 0.00000 0.00012 0.00012 3.13987 D8 -0.00128 0.00000 0.00000 0.00074 0.00073 -0.00055 D9 0.00814 0.00000 0.00000 0.00068 0.00068 0.00881 D10 -3.13727 -0.00003 0.00000 0.00013 0.00012 -3.13716 D11 -3.13863 0.00000 0.00000 0.00065 0.00065 -3.13798 D12 -0.00086 -0.00002 0.00000 0.00010 0.00009 -0.00077 D13 -0.00932 0.00002 0.00000 0.00083 0.00084 -0.00849 D14 -3.13375 0.00001 0.00000 -0.00128 -0.00127 -3.13501 D15 3.13637 0.00005 0.00000 0.00142 0.00144 3.13780 D16 0.01194 0.00004 0.00000 -0.00069 -0.00067 0.01128 D17 0.93270 0.00006 0.00000 0.01193 0.01194 0.94464 D18 3.07235 -0.00006 0.00000 0.00979 0.00981 3.08217 D19 -1.09357 0.00012 0.00000 0.01417 0.01418 -1.07939 D20 -2.21292 0.00003 0.00000 0.01135 0.01135 -2.20156 D21 -0.07326 -0.00009 0.00000 0.00921 0.00922 -0.06404 D22 2.04400 0.00009 0.00000 0.01359 0.01359 2.05758 D23 0.00413 -0.00002 0.00000 -0.00178 -0.00178 0.00235 D24 -3.13658 -0.00002 0.00000 -0.00226 -0.00227 -3.13884 D25 3.12950 -0.00001 0.00000 0.00015 0.00014 3.12965 D26 -0.01121 -0.00001 0.00000 -0.00034 -0.00034 -0.01154 D27 -2.48005 0.00001 0.00000 -0.01639 -0.01637 -2.49642 D28 -0.47449 0.00007 0.00000 -0.01611 -0.01608 -0.49057 D29 1.66275 0.00003 0.00000 -0.01866 -0.01866 1.64409 D30 0.67834 0.00000 0.00000 -0.01843 -0.01841 0.65993 D31 2.68390 0.00006 0.00000 -0.01815 -0.01812 2.66578 D32 -1.46205 0.00001 0.00000 -0.02070 -0.02070 -1.48275 D33 0.00249 0.00001 0.00000 0.00119 0.00120 0.00369 D34 -3.13966 0.00000 0.00000 0.00058 0.00058 -3.13908 D35 -3.13998 0.00001 0.00000 0.00168 0.00168 -3.13830 D36 0.00105 0.00000 0.00000 0.00106 0.00106 0.00211 D37 -1.49764 0.00008 0.00000 0.00065 0.00065 -1.49699 D38 0.47758 0.00008 0.00000 -0.00148 -0.00149 0.47609 D39 0.65751 0.00004 0.00000 -0.00060 -0.00060 0.65690 D40 2.63273 0.00005 0.00000 -0.00274 -0.00275 2.62998 D41 2.64158 0.00000 0.00000 -0.00193 -0.00192 2.63966 D42 -1.66638 0.00000 0.00000 -0.00407 -0.00407 -1.67045 D43 1.03321 0.00010 0.00000 0.02608 0.02607 1.05928 D44 -3.14105 0.00012 0.00000 0.02775 0.02775 -3.11330 D45 -1.12630 0.00015 0.00000 0.02910 0.02912 -1.09718 D46 -0.98412 -0.00006 0.00000 -0.01563 -0.01560 -0.99972 D47 0.95282 -0.00012 0.00000 -0.01859 -0.01858 0.93423 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.036527 0.001800 NO RMS Displacement 0.009043 0.001200 NO Predicted change in Energy=-9.472437D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.976540 -0.928825 0.067669 2 6 0 1.702253 -1.490938 0.049233 3 6 0 0.551279 -0.676020 0.063588 4 6 0 0.705697 0.719502 0.086115 5 6 0 1.995825 1.278121 0.104308 6 6 0 3.125982 0.463276 0.097458 7 1 0 -0.816141 -2.100477 0.882302 8 1 0 3.856114 -1.570702 0.060553 9 1 0 1.593990 -2.574237 0.028318 10 6 0 -0.769734 -1.367225 0.047823 11 6 0 -0.462482 1.666720 0.110963 12 1 0 2.113869 2.361388 0.124386 13 1 0 4.120102 0.905605 0.114046 14 1 0 -0.281083 2.581173 -0.491647 15 8 0 -2.474613 -0.077472 1.595333 16 8 0 -1.622781 1.112937 -0.512742 17 16 0 -2.244200 -0.297615 0.163908 18 1 0 -0.718287 1.960615 1.151911 19 1 0 -0.871195 -1.958959 -0.885106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392881 0.000000 3 C 2.438405 1.410333 0.000000 4 C 2.806073 2.424981 1.404221 0.000000 5 C 2.415316 2.785122 2.430440 1.405992 0.000000 6 C 1.400416 2.418322 2.815713 2.433836 1.393296 7 H 4.052261 2.721736 2.137570 3.301846 4.464006 8 H 1.088902 2.155367 3.423799 3.894973 3.402702 9 H 2.149506 1.088897 2.166038 3.411909 3.874004 10 C 3.771890 2.475082 1.491002 2.555933 3.827448 11 C 4.308781 3.828928 2.553113 1.504154 2.488840 12 H 3.401899 3.874983 3.416319 2.163377 1.089865 13 H 2.162179 3.404940 3.903920 3.419587 2.156714 14 H 4.821309 4.561607 3.407407 2.184802 2.690245 15 O 5.724825 4.672742 3.443911 3.609332 4.903632 16 O 5.065512 4.260497 2.873858 2.436233 3.674554 17 S 5.259639 4.124519 2.822756 3.121293 4.523749 18 H 4.814165 4.357537 3.122193 2.168874 2.988256 19 H 4.095610 2.777529 2.137611 3.256380 4.435925 6 7 8 9 10 6 C 0.000000 7 H 4.767509 0.000000 8 H 2.161370 4.773457 0.000000 9 H 3.402685 2.600474 2.474940 0.000000 10 C 4.304626 1.111831 4.630339 2.654139 0.000000 11 C 3.784909 3.861581 5.397565 4.713982 3.050116 12 H 2.151262 5.391441 4.301258 4.963860 4.714190 13 H 1.088212 5.830372 2.490913 4.300918 5.392647 14 H 4.054704 4.908347 5.887222 5.510401 4.014928 15 O 5.822603 2.711364 6.683067 5.024232 2.639102 16 O 4.831682 3.594836 6.127713 4.922968 2.682000 17 S 5.424225 2.409513 6.232596 4.464649 1.825264 18 H 4.258204 4.071208 5.881021 5.212866 3.506590 19 H 4.775990 1.773919 4.836575 2.700009 1.109414 11 12 13 14 15 11 C 0.000000 12 H 2.668394 0.000000 13 H 4.645362 2.478787 0.000000 14 H 1.110076 2.482659 4.748139 0.000000 15 O 3.048644 5.400545 6.830148 4.029324 0.000000 16 O 1.428978 3.990879 5.780706 1.989049 2.566451 17 S 2.652533 5.105352 6.477234 3.545560 1.466469 18 H 1.111478 3.039332 5.059666 1.810393 2.726738 19 H 3.782161 5.347437 5.840983 4.595197 3.501931 16 17 18 19 16 O 0.000000 17 S 1.683352 0.000000 18 H 2.075509 2.898993 0.000000 19 H 3.184349 2.397005 4.419941 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.011588 -0.857564 0.064239 2 6 0 1.759594 -1.449630 -0.084373 3 6 0 0.587200 -0.666247 -0.113407 4 6 0 0.698034 0.729040 -0.000598 5 6 0 1.965939 1.318032 0.148803 6 6 0 3.117013 0.533758 0.183700 7 1 0 -0.795562 -2.170078 0.515614 8 1 0 3.907805 -1.475529 0.089189 9 1 0 1.685385 -2.532254 -0.174458 10 6 0 -0.707742 -1.388479 -0.270234 11 6 0 -0.496225 1.643409 -0.013084 12 1 0 2.049960 2.400919 0.238809 13 1 0 4.093462 0.999319 0.302047 14 1 0 -0.296820 2.595731 -0.547490 15 8 0 -2.562574 -0.234597 1.210650 16 8 0 -1.588943 1.097826 -0.754894 17 16 0 -2.217818 -0.365015 -0.208739 18 1 0 -0.838854 1.869558 1.019798 19 1 0 -0.720558 -1.927180 -1.239995 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2623222 0.7112649 0.5905622 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 342.1862647471 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\ap3714\Desktop\3rdyearlab\ex3\DA_exo_opt2_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001292 0.000236 0.000040 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778867421811E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003647 0.000134333 0.000003092 2 6 -0.000055173 0.000045906 0.000001330 3 6 0.000105097 0.000084219 0.000061287 4 6 0.000019858 0.000106294 -0.000035903 5 6 -0.000060120 -0.000026229 0.000019124 6 6 -0.000030809 -0.000127159 -0.000012202 7 1 0.000049751 0.000005531 -0.000011247 8 1 -0.000002317 0.000006315 -0.000006409 9 1 -0.000009463 0.000014207 0.000009476 10 6 -0.000082159 -0.000428390 0.000024022 11 6 -0.000018420 -0.000167618 -0.000132268 12 1 0.000000413 -0.000012153 0.000017522 13 1 -0.000003408 -0.000005079 0.000001767 14 1 0.000004779 -0.000084738 -0.000038768 15 8 -0.000006315 0.000090519 -0.000055572 16 8 0.000073299 0.000640666 0.000190100 17 16 0.000012181 -0.000365969 -0.000023724 18 1 0.000008379 0.000019206 -0.000040425 19 1 -0.000009219 0.000070143 0.000028798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640666 RMS 0.000128073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334628 RMS 0.000067800 Search for a saddle point. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00117 0.00384 0.00837 0.01156 0.01234 Eigenvalues --- 0.01687 0.01790 0.02277 0.02699 0.02778 Eigenvalues --- 0.02994 0.03299 0.03678 0.04370 0.04567 Eigenvalues --- 0.05969 0.07101 0.08305 0.08335 0.08918 Eigenvalues --- 0.09088 0.10927 0.11030 0.11093 0.11686 Eigenvalues --- 0.13287 0.13828 0.15170 0.15621 0.16099 Eigenvalues --- 0.16362 0.18981 0.20397 0.24430 0.25074 Eigenvalues --- 0.25215 0.25726 0.26346 0.26458 0.27330 Eigenvalues --- 0.27893 0.28121 0.33290 0.37699 0.40205 Eigenvalues --- 0.48005 0.48969 0.52629 0.53102 0.53611 Eigenvalues --- 0.68631 Eigenvectors required to have negative eigenvalues: D21 D38 D42 D40 D37 1 -0.26021 0.25794 0.25679 0.25335 0.25295 D41 D39 D20 D22 D18 1 0.25181 0.24837 -0.24374 -0.24189 -0.23906 RFO step: Lambda0=3.595979283D-07 Lambda=-7.79992202D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00328792 RMS(Int)= 0.00001054 Iteration 2 RMS(Cart)= 0.00001080 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63216 -0.00001 0.00000 0.00000 0.00000 2.63216 R2 2.64640 -0.00015 0.00000 -0.00034 -0.00033 2.64607 R3 2.05773 -0.00001 0.00000 0.00001 0.00001 2.05774 R4 2.66514 -0.00010 0.00000 -0.00010 -0.00010 2.66504 R5 2.05772 -0.00001 0.00000 -0.00001 -0.00001 2.05771 R6 2.65359 0.00007 0.00000 -0.00004 -0.00004 2.65356 R7 2.81759 0.00014 0.00000 0.00026 0.00027 2.81785 R8 2.65694 -0.00008 0.00000 -0.00003 -0.00003 2.65691 R9 2.84244 -0.00008 0.00000 -0.00028 -0.00028 2.84216 R10 2.63295 -0.00002 0.00000 -0.00001 -0.00001 2.63294 R11 2.05955 -0.00001 0.00000 0.00000 0.00000 2.05955 R12 2.05642 -0.00001 0.00000 0.00002 0.00002 2.05644 R13 2.10106 -0.00001 0.00000 -0.00013 -0.00013 2.10093 R14 3.44925 0.00009 0.00000 0.00068 0.00068 3.44993 R15 2.09649 -0.00006 0.00000 -0.00034 -0.00034 2.09615 R16 2.09774 -0.00005 0.00000 0.00021 0.00021 2.09795 R17 2.70038 -0.00022 0.00000 -0.00136 -0.00136 2.69902 R18 2.10039 -0.00003 0.00000 -0.00015 -0.00015 2.10024 R19 2.77122 -0.00004 0.00000 -0.00017 -0.00017 2.77105 R20 3.18107 0.00033 0.00000 0.00109 0.00108 3.18216 A1 2.09333 0.00001 0.00000 -0.00009 -0.00008 2.09324 A2 2.09556 0.00000 0.00000 0.00000 0.00000 2.09557 A3 2.09429 -0.00001 0.00000 0.00008 0.00008 2.09437 A4 2.10982 0.00001 0.00000 0.00016 0.00016 2.10997 A5 2.08599 0.00000 0.00000 -0.00004 -0.00004 2.08594 A6 2.08737 -0.00002 0.00000 -0.00011 -0.00011 2.08726 A7 2.07677 -0.00003 0.00000 -0.00004 -0.00004 2.07673 A8 2.04326 -0.00006 0.00000 -0.00069 -0.00068 2.04258 A9 2.16315 0.00009 0.00000 0.00073 0.00072 2.16387 A10 2.08974 -0.00001 0.00000 -0.00018 -0.00018 2.08956 A11 2.14206 0.00006 0.00000 0.00095 0.00094 2.14300 A12 2.05129 -0.00004 0.00000 -0.00077 -0.00077 2.05052 A13 2.10816 0.00001 0.00000 0.00018 0.00017 2.10833 A14 2.08809 0.00000 0.00000 -0.00002 -0.00002 2.08807 A15 2.08694 0.00000 0.00000 -0.00016 -0.00016 2.08678 A16 2.08852 0.00001 0.00000 -0.00003 -0.00003 2.08849 A17 2.09656 -0.00001 0.00000 0.00006 0.00006 2.09661 A18 2.09811 0.00000 0.00000 -0.00003 -0.00003 2.09808 A19 1.91217 0.00003 0.00000 -0.00035 -0.00035 1.91182 A20 2.03016 -0.00021 0.00000 -0.00060 -0.00061 2.02955 A21 1.91472 0.00006 0.00000 0.00043 0.00043 1.91515 A22 1.88075 0.00010 0.00000 0.00083 0.00083 1.88158 A23 1.84998 0.00000 0.00000 0.00063 0.00062 1.85060 A24 1.86728 0.00004 0.00000 -0.00082 -0.00081 1.86647 A25 1.96371 0.00001 0.00000 -0.00116 -0.00115 1.96255 A26 1.95990 0.00005 0.00000 0.00225 0.00224 1.96213 A27 1.93984 -0.00004 0.00000 -0.00004 -0.00004 1.93980 A28 1.78748 -0.00005 0.00000 -0.00079 -0.00078 1.78670 A29 1.90519 0.00003 0.00000 0.00008 0.00008 1.90527 A30 1.90114 0.00001 0.00000 -0.00041 -0.00041 1.90073 A31 2.03648 -0.00005 0.00000 0.00224 0.00222 2.03870 A32 1.85144 0.00003 0.00000 -0.00031 -0.00031 1.85113 A33 1.73885 0.00015 0.00000 0.00424 0.00422 1.74307 A34 1.90136 -0.00014 0.00000 -0.00164 -0.00164 1.89972 D1 -0.00285 0.00001 0.00000 0.00050 0.00049 -0.00236 D2 -3.13925 0.00001 0.00000 0.00062 0.00062 -3.13863 D3 3.13703 0.00000 0.00000 0.00045 0.00045 3.13748 D4 0.00063 0.00001 0.00000 0.00057 0.00057 0.00121 D5 -0.00344 -0.00001 0.00000 -0.00025 -0.00025 -0.00368 D6 3.13933 -0.00001 0.00000 -0.00041 -0.00041 3.13892 D7 3.13987 0.00000 0.00000 -0.00020 -0.00020 3.13967 D8 -0.00055 0.00000 0.00000 -0.00036 -0.00036 -0.00091 D9 0.00881 0.00001 0.00000 -0.00008 -0.00008 0.00873 D10 -3.13716 0.00000 0.00000 0.00005 0.00005 -3.13711 D11 -3.13798 0.00000 0.00000 -0.00020 -0.00020 -3.13819 D12 -0.00077 0.00000 0.00000 -0.00008 -0.00008 -0.00084 D13 -0.00849 -0.00002 0.00000 -0.00057 -0.00057 -0.00906 D14 -3.13501 -0.00001 0.00000 -0.00026 -0.00026 -3.13527 D15 3.13780 -0.00001 0.00000 -0.00071 -0.00071 3.13710 D16 0.01128 0.00000 0.00000 -0.00039 -0.00039 0.01089 D17 0.94464 0.00000 0.00000 0.00463 0.00463 0.94927 D18 3.08217 0.00001 0.00000 0.00501 0.00501 3.08717 D19 -1.07939 -0.00005 0.00000 0.00383 0.00383 -1.07557 D20 -2.20156 -0.00001 0.00000 0.00476 0.00476 -2.19680 D21 -0.06404 0.00000 0.00000 0.00514 0.00514 -0.05891 D22 2.05758 -0.00005 0.00000 0.00396 0.00396 2.06154 D23 0.00235 0.00002 0.00000 0.00083 0.00083 0.00318 D24 -3.13884 0.00002 0.00000 0.00101 0.00101 -3.13783 D25 3.12965 0.00001 0.00000 0.00055 0.00055 3.13019 D26 -0.01154 0.00001 0.00000 0.00072 0.00073 -0.01082 D27 -2.49642 0.00000 0.00000 0.00085 0.00086 -2.49556 D28 -0.49057 -0.00003 0.00000 0.00057 0.00057 -0.49000 D29 1.64409 -0.00001 0.00000 0.00162 0.00162 1.64571 D30 0.65993 0.00001 0.00000 0.00116 0.00116 0.66109 D31 2.66578 -0.00001 0.00000 0.00087 0.00088 2.66665 D32 -1.48275 0.00000 0.00000 0.00192 0.00192 -1.48083 D33 0.00369 -0.00001 0.00000 -0.00041 -0.00041 0.00327 D34 -3.13908 0.00000 0.00000 -0.00025 -0.00025 -3.13933 D35 -3.13830 -0.00001 0.00000 -0.00059 -0.00059 -3.13890 D36 0.00211 0.00000 0.00000 -0.00043 -0.00043 0.00168 D37 -1.49699 0.00003 0.00000 -0.00863 -0.00863 -1.50562 D38 0.47609 -0.00006 0.00000 -0.00887 -0.00887 0.46721 D39 0.65690 0.00000 0.00000 -0.00885 -0.00885 0.64805 D40 2.62998 -0.00008 0.00000 -0.00909 -0.00910 2.62088 D41 2.63966 0.00007 0.00000 -0.00814 -0.00813 2.63152 D42 -1.67045 -0.00002 0.00000 -0.00838 -0.00838 -1.67883 D43 1.05928 -0.00012 0.00000 -0.00772 -0.00772 1.05155 D44 -3.11330 -0.00012 0.00000 -0.00845 -0.00845 -3.12175 D45 -1.09718 -0.00011 0.00000 -0.00891 -0.00891 -1.10608 D46 -0.99972 0.00007 0.00000 0.01057 0.01058 -0.98914 D47 0.93423 0.00012 0.00000 0.01155 0.01155 0.94578 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.016692 0.001800 NO RMS Displacement 0.003289 0.001200 NO Predicted change in Energy=-3.719605D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.976760 -0.928662 0.066099 2 6 0 1.702448 -1.490751 0.048757 3 6 0 0.551419 -0.676022 0.064124 4 6 0 0.705721 0.719494 0.086646 5 6 0 1.995890 1.277988 0.104529 6 6 0 3.126115 0.463258 0.096388 7 1 0 -0.815709 -2.098076 0.887016 8 1 0 3.856323 -1.570547 0.057782 9 1 0 1.594192 -2.574052 0.028026 10 6 0 -0.769165 -1.368373 0.049527 11 6 0 -0.461521 1.667613 0.112212 12 1 0 2.114014 2.361229 0.125559 13 1 0 4.120203 0.905706 0.112513 14 1 0 -0.278847 2.581199 -0.491533 15 8 0 -2.483446 -0.081899 1.589254 16 8 0 -1.623900 1.117527 -0.509242 17 16 0 -2.244246 -0.298280 0.158790 18 1 0 -0.715372 1.962926 1.153152 19 1 0 -0.869744 -1.963409 -0.881178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392880 0.000000 3 C 2.438464 1.410279 0.000000 4 C 2.806147 2.424889 1.404202 0.000000 5 C 2.415137 2.784804 2.430285 1.405978 0.000000 6 C 1.400239 2.418109 2.815681 2.433940 1.393291 7 H 4.052685 2.722616 2.137388 3.300613 4.462644 8 H 1.088907 2.155372 3.423829 3.895051 3.402580 9 H 2.149477 1.088894 2.165916 3.411783 3.873684 10 C 3.771680 2.474641 1.491143 2.556532 3.827765 11 C 4.308660 3.829106 2.553622 1.504007 2.488119 12 H 3.401654 3.874666 3.416192 2.163353 1.089865 13 H 2.162064 3.404792 3.903898 3.419654 2.156702 14 H 4.819653 4.560507 3.406991 2.183943 2.688509 15 O 5.731567 4.677574 3.448102 3.615363 4.911024 16 O 5.067936 4.263691 2.877078 2.437343 3.674961 17 S 5.259741 4.124377 2.822657 3.121438 4.523972 18 H 4.814021 4.358144 3.123265 2.168654 2.986585 19 H 4.094341 2.775672 2.137912 3.258335 4.437357 6 7 8 9 10 6 C 0.000000 7 H 4.766918 0.000000 8 H 2.161264 4.774286 0.000000 9 H 3.402457 2.602314 2.474903 0.000000 10 C 4.304681 1.111764 4.629912 2.653220 0.000000 11 C 3.784423 3.860853 5.397446 4.714315 3.052177 12 H 2.151161 5.389666 4.301058 4.963539 4.714704 13 H 1.088223 5.829733 2.490875 4.300765 5.392710 14 H 4.052788 4.907569 5.885438 5.509522 4.016501 15 O 5.830354 2.709143 6.689855 5.027463 2.639040 16 O 4.832959 3.597612 6.130261 4.926715 2.687470 17 S 5.424446 2.410455 6.232641 4.464285 1.825623 18 H 4.257085 4.070950 5.880958 5.213843 3.509762 19 H 4.776112 1.774138 4.834429 2.696390 1.109233 11 12 13 14 15 11 C 0.000000 12 H 2.667333 0.000000 13 H 4.644642 2.478611 0.000000 14 H 1.110189 2.480922 4.745923 0.000000 15 O 3.054607 5.408134 6.838443 4.035099 0.000000 16 O 1.428259 3.990209 5.781536 1.987918 2.565370 17 S 2.654244 5.105734 6.477494 3.546423 1.466378 18 H 1.111398 3.036448 5.058006 1.810471 2.738171 19 H 3.786528 5.349657 5.841131 4.599396 3.499592 16 17 18 19 16 O 0.000000 17 S 1.683926 0.000000 18 H 2.074530 2.905041 0.000000 19 H 3.193627 2.396548 4.424752 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.012307 -0.858019 0.062837 2 6 0 1.759992 -1.449832 -0.084066 3 6 0 0.587668 -0.666397 -0.111855 4 6 0 0.698795 0.728880 0.000553 5 6 0 1.966980 1.317471 0.149015 6 6 0 3.118023 0.533095 0.182394 7 1 0 -0.795345 -2.167547 0.522379 8 1 0 3.908451 -1.476151 0.086401 9 1 0 1.685458 -2.532470 -0.173670 10 6 0 -0.707150 -1.389528 -0.266880 11 6 0 -0.494375 1.644441 -0.010867 12 1 0 2.051328 2.400278 0.239674 13 1 0 4.094638 0.998572 0.299800 14 1 0 -0.293541 2.595811 -0.546665 15 8 0 -2.569804 -0.237850 1.205767 16 8 0 -1.589869 1.102469 -0.749840 17 16 0 -2.217046 -0.364790 -0.211876 18 1 0 -0.834645 1.872398 1.022311 19 1 0 -0.719668 -1.931868 -1.234406 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2627452 0.7108502 0.5898832 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 342.1340728760 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\ap3714\Desktop\3rdyearlab\ex3\DA_exo_opt2_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000385 0.000169 0.000081 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778898399916E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003239 -0.000005279 0.000000992 2 6 -0.000010532 -0.000001440 0.000002069 3 6 0.000013790 0.000011645 0.000007993 4 6 -0.000004214 -0.000034579 -0.000019143 5 6 -0.000005716 0.000003318 0.000016040 6 6 0.000002462 0.000004992 0.000002461 7 1 -0.000020818 0.000015797 -0.000000401 8 1 0.000000191 -0.000000456 0.000000167 9 1 -0.000001482 -0.000001069 -0.000000265 10 6 -0.000041912 0.000110979 -0.000053921 11 6 0.000067919 0.000053254 0.000034672 12 1 0.000001179 0.000001096 -0.000001582 13 1 0.000000453 0.000000650 -0.000001207 14 1 0.000004609 0.000002459 -0.000007992 15 8 0.000007443 -0.000007468 0.000001395 16 8 -0.000039713 -0.000110871 -0.000026888 17 16 -0.000006061 -0.000050935 0.000032897 18 1 0.000011757 0.000017233 0.000011780 19 1 0.000017409 -0.000009327 0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110979 RMS 0.000029099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101429 RMS 0.000020195 Search for a saddle point. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00042 0.00311 0.00835 0.01155 0.01235 Eigenvalues --- 0.01678 0.01789 0.02283 0.02699 0.02777 Eigenvalues --- 0.02994 0.03341 0.03677 0.04376 0.04588 Eigenvalues --- 0.05969 0.07108 0.08306 0.08370 0.08918 Eigenvalues --- 0.09088 0.10927 0.11030 0.11093 0.11697 Eigenvalues --- 0.13325 0.13912 0.15170 0.15621 0.16103 Eigenvalues --- 0.16363 0.19015 0.20415 0.24448 0.25076 Eigenvalues --- 0.25215 0.25728 0.26347 0.26458 0.27334 Eigenvalues --- 0.27895 0.28121 0.33319 0.37714 0.40222 Eigenvalues --- 0.48009 0.48979 0.52630 0.53103 0.53611 Eigenvalues --- 0.68635 Eigenvectors required to have negative eigenvalues: D41 D42 D39 D22 D40 1 -0.28972 -0.28346 -0.27961 0.27704 -0.27335 D20 D37 D38 D21 D19 1 0.26709 -0.26478 -0.25852 0.25751 0.24909 RFO step: Lambda0=1.231009691D-06 Lambda=-5.43874618D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00705998 RMS(Int)= 0.00003315 Iteration 2 RMS(Cart)= 0.00003865 RMS(Int)= 0.00000606 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63216 0.00000 0.00000 -0.00001 -0.00001 2.63215 R2 2.64607 0.00001 0.00000 0.00007 0.00007 2.64614 R3 2.05774 0.00000 0.00000 0.00001 0.00001 2.05774 R4 2.66504 -0.00001 0.00000 0.00002 0.00002 2.66506 R5 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 R6 2.65356 -0.00004 0.00000 -0.00010 -0.00010 2.65345 R7 2.81785 -0.00001 0.00000 -0.00011 -0.00011 2.81774 R8 2.65691 0.00000 0.00000 -0.00002 -0.00003 2.65689 R9 2.84216 -0.00001 0.00000 -0.00018 -0.00018 2.84198 R10 2.63294 0.00000 0.00000 -0.00001 0.00000 2.63293 R11 2.05955 0.00000 0.00000 -0.00001 -0.00001 2.05954 R12 2.05644 0.00000 0.00000 0.00000 0.00000 2.05645 R13 2.10093 -0.00001 0.00000 0.00045 0.00045 2.10138 R14 3.44993 -0.00008 0.00000 -0.00042 -0.00042 3.44950 R15 2.09615 0.00000 0.00000 -0.00010 -0.00010 2.09604 R16 2.09795 0.00001 0.00000 0.00002 0.00002 2.09797 R17 2.69902 0.00010 0.00000 0.00063 0.00064 2.69965 R18 2.10024 0.00001 0.00000 -0.00014 -0.00014 2.10010 R19 2.77105 0.00000 0.00000 0.00009 0.00009 2.77115 R20 3.18216 -0.00001 0.00000 -0.00114 -0.00114 3.18102 A1 2.09324 0.00000 0.00000 0.00005 0.00005 2.09329 A2 2.09557 0.00000 0.00000 -0.00001 -0.00001 2.09556 A3 2.09437 0.00000 0.00000 -0.00004 -0.00004 2.09434 A4 2.10997 0.00000 0.00000 -0.00010 -0.00011 2.10986 A5 2.08594 0.00000 0.00000 0.00006 0.00006 2.08601 A6 2.08726 0.00000 0.00000 0.00004 0.00004 2.08730 A7 2.07673 0.00001 0.00000 0.00003 0.00004 2.07677 A8 2.04258 -0.00001 0.00000 0.00004 0.00005 2.04263 A9 2.16387 0.00000 0.00000 -0.00006 -0.00009 2.16378 A10 2.08956 0.00001 0.00000 0.00010 0.00011 2.08967 A11 2.14300 -0.00002 0.00000 -0.00066 -0.00067 2.14233 A12 2.05052 0.00001 0.00000 0.00056 0.00058 2.05110 A13 2.10833 0.00000 0.00000 -0.00011 -0.00012 2.10821 A14 2.08807 0.00000 0.00000 0.00006 0.00006 2.08813 A15 2.08678 0.00000 0.00000 0.00006 0.00006 2.08684 A16 2.08849 0.00000 0.00000 0.00003 0.00003 2.08852 A17 2.09661 0.00000 0.00000 -0.00003 -0.00003 2.09658 A18 2.09808 0.00000 0.00000 0.00001 0.00000 2.09808 A19 1.91182 -0.00001 0.00000 -0.00141 -0.00140 1.91042 A20 2.02955 0.00007 0.00000 0.00191 0.00188 2.03143 A21 1.91515 -0.00003 0.00000 0.00050 0.00050 1.91565 A22 1.88158 -0.00005 0.00000 -0.00139 -0.00137 1.88021 A23 1.85060 0.00001 0.00000 -0.00038 -0.00039 1.85022 A24 1.86647 0.00000 0.00000 0.00060 0.00061 1.86708 A25 1.96255 0.00000 0.00000 0.00008 0.00009 1.96264 A26 1.96213 -0.00003 0.00000 -0.00133 -0.00133 1.96080 A27 1.93980 0.00001 0.00000 0.00079 0.00079 1.94059 A28 1.78670 0.00002 0.00000 -0.00016 -0.00016 1.78654 A29 1.90527 0.00000 0.00000 -0.00003 -0.00003 1.90524 A30 1.90073 0.00001 0.00000 0.00060 0.00060 1.90133 A31 2.03870 0.00005 0.00000 0.00175 0.00173 2.04044 A32 1.85113 0.00000 0.00000 -0.00159 -0.00158 1.84955 A33 1.74307 -0.00007 0.00000 0.00105 0.00102 1.74409 A34 1.89972 0.00002 0.00000 0.00090 0.00091 1.90062 D1 -0.00236 0.00000 0.00000 -0.00003 -0.00003 -0.00239 D2 -3.13863 0.00000 0.00000 0.00021 0.00021 -3.13842 D3 3.13748 0.00000 0.00000 -0.00009 -0.00009 3.13739 D4 0.00121 0.00000 0.00000 0.00015 0.00015 0.00136 D5 -0.00368 0.00000 0.00000 -0.00046 -0.00046 -0.00414 D6 3.13892 0.00000 0.00000 -0.00026 -0.00026 3.13867 D7 3.13967 0.00000 0.00000 -0.00040 -0.00040 3.13926 D8 -0.00091 0.00000 0.00000 -0.00020 -0.00020 -0.00112 D9 0.00873 0.00000 0.00000 0.00074 0.00074 0.00947 D10 -3.13711 -0.00001 0.00000 0.00250 0.00250 -3.13461 D11 -3.13819 0.00000 0.00000 0.00050 0.00050 -3.13769 D12 -0.00084 -0.00001 0.00000 0.00226 0.00226 0.00142 D13 -0.00906 0.00000 0.00000 -0.00095 -0.00095 -0.01001 D14 -3.13527 0.00001 0.00000 -0.00148 -0.00148 -3.13675 D15 3.13710 0.00001 0.00000 -0.00285 -0.00285 3.13425 D16 0.01089 0.00001 0.00000 -0.00338 -0.00338 0.00751 D17 0.94927 0.00001 0.00000 0.01347 0.01348 0.96275 D18 3.08717 -0.00001 0.00000 0.01188 0.01189 3.09906 D19 -1.07557 0.00002 0.00000 0.01446 0.01446 -1.06111 D20 -2.19680 0.00000 0.00000 0.01534 0.01534 -2.18146 D21 -0.05891 -0.00002 0.00000 0.01374 0.01375 -0.04516 D22 2.06154 0.00001 0.00000 0.01632 0.01632 2.07787 D23 0.00318 0.00000 0.00000 0.00048 0.00047 0.00365 D24 -3.13783 0.00000 0.00000 0.00025 0.00025 -3.13759 D25 3.13019 -0.00001 0.00000 0.00097 0.00097 3.13116 D26 -0.01082 0.00000 0.00000 0.00074 0.00074 -0.01008 D27 -2.49556 0.00001 0.00000 -0.00395 -0.00395 -2.49951 D28 -0.49000 0.00002 0.00000 -0.00496 -0.00496 -0.49495 D29 1.64571 0.00002 0.00000 -0.00455 -0.00455 1.64115 D30 0.66109 0.00002 0.00000 -0.00447 -0.00447 0.65662 D31 2.66665 0.00003 0.00000 -0.00548 -0.00547 2.66118 D32 -1.48083 0.00002 0.00000 -0.00507 -0.00507 -1.48590 D33 0.00327 0.00000 0.00000 0.00024 0.00024 0.00351 D34 -3.13933 0.00000 0.00000 0.00004 0.00004 -3.13930 D35 -3.13890 0.00000 0.00000 0.00047 0.00047 -3.13843 D36 0.00168 0.00000 0.00000 0.00027 0.00026 0.00195 D37 -1.50562 0.00001 0.00000 -0.01480 -0.01480 -1.52041 D38 0.46721 0.00001 0.00000 -0.01391 -0.01391 0.45330 D39 0.64805 0.00001 0.00000 -0.01642 -0.01642 0.63163 D40 2.62088 0.00001 0.00000 -0.01553 -0.01553 2.60535 D41 2.63152 0.00000 0.00000 -0.01723 -0.01722 2.61430 D42 -1.67883 0.00000 0.00000 -0.01634 -0.01634 -1.69516 D43 1.05155 0.00001 0.00000 0.00294 0.00294 1.05449 D44 -3.12175 0.00000 0.00000 0.00227 0.00227 -3.11948 D45 -1.10608 0.00001 0.00000 0.00240 0.00240 -1.10368 D46 -0.98914 0.00000 0.00000 0.00626 0.00626 -0.98288 D47 0.94578 -0.00002 0.00000 0.00525 0.00524 0.95103 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.028963 0.001800 NO RMS Displacement 0.007060 0.001200 NO Predicted change in Energy= 3.483072D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.977435 -0.928661 0.061899 2 6 0 1.702972 -1.490426 0.045641 3 6 0 0.552238 -0.675336 0.064374 4 6 0 0.706985 0.720053 0.088250 5 6 0 1.997274 1.278264 0.105290 6 6 0 3.127231 0.463199 0.094412 7 1 0 -0.816697 -2.086362 0.900804 8 1 0 3.856833 -1.570742 0.051058 9 1 0 1.594365 -2.573659 0.023363 10 6 0 -0.768581 -1.367189 0.054032 11 6 0 -0.460510 1.667664 0.115493 12 1 0 2.115698 2.361444 0.127607 13 1 0 4.121480 0.905307 0.109939 14 1 0 -0.277043 2.583818 -0.484128 15 8 0 -2.498773 -0.085080 1.576598 16 8 0 -1.620469 1.118589 -0.512117 17 16 0 -2.245256 -0.298232 0.148066 18 1 0 -0.717449 1.958622 1.156822 19 1 0 -0.866597 -1.974407 -0.868982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392875 0.000000 3 C 2.438393 1.410287 0.000000 4 C 2.806046 2.424876 1.404146 0.000000 5 C 2.415185 2.784927 2.430300 1.405964 0.000000 6 C 1.400275 2.418169 2.815626 2.433845 1.393289 7 H 4.054562 2.726752 2.136491 3.295120 4.457801 8 H 1.088911 2.155366 3.423781 3.894954 3.402608 9 H 2.149508 1.088891 2.165950 3.411772 3.873804 10 C 3.771605 2.474638 1.491084 2.556374 3.827663 11 C 4.308508 3.828716 2.553022 1.503913 2.488461 12 H 3.401720 3.874786 3.416202 2.163374 1.089862 13 H 2.162079 3.404828 3.903844 3.419585 2.156704 14 H 4.819469 4.560765 3.407440 2.183929 2.687824 15 O 5.744110 4.687588 3.455993 3.624955 4.923199 16 O 5.065714 4.261844 2.875964 2.436456 3.673521 17 S 5.261309 4.125569 2.824037 3.123494 4.526172 18 H 4.815333 4.357648 3.121424 2.169081 2.989704 19 H 4.091052 2.770100 2.138184 3.263827 4.441940 6 7 8 9 10 6 C 0.000000 7 H 4.764986 0.000000 8 H 2.161276 4.778056 0.000000 9 H 3.402532 2.611624 2.474949 0.000000 10 C 4.304567 1.112002 4.629892 2.653304 0.000000 11 C 3.784583 3.851791 5.397303 4.713790 3.051069 12 H 2.151194 5.383285 4.301104 4.963657 4.714571 13 H 1.088224 5.827619 2.490848 4.300814 5.392593 14 H 4.052260 4.901005 5.885212 5.509926 4.017671 15 O 5.843749 2.700223 6.702850 5.035806 2.637342 16 O 4.830949 3.593620 6.127848 4.924895 2.687998 17 S 5.426442 2.409316 6.234115 4.464954 1.825399 18 H 4.259880 4.054293 5.882448 5.212560 3.504252 19 H 4.777102 1.774026 4.829101 2.685464 1.109178 11 12 13 14 15 11 C 0.000000 12 H 2.668019 0.000000 13 H 4.644981 2.478671 0.000000 14 H 1.110200 2.479693 4.745242 0.000000 15 O 3.059649 5.420184 6.852715 4.038031 0.000000 16 O 1.428595 3.989095 5.779483 1.988083 2.565729 17 S 2.655396 5.108054 6.479606 3.546794 1.466427 18 H 1.111324 3.041097 5.061687 1.810399 2.743363 19 H 3.794572 5.356013 5.842255 4.612277 3.494913 16 17 18 19 16 O 0.000000 17 S 1.683325 0.000000 18 H 2.075201 2.906058 0.000000 19 H 3.203482 2.396800 4.426606 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.013443 -0.859209 0.059720 2 6 0 1.760483 -1.450351 -0.084309 3 6 0 0.588515 -0.666245 -0.108364 4 6 0 0.700719 0.728900 0.003922 5 6 0 1.969497 1.316841 0.149738 6 6 0 3.120168 0.531799 0.180034 7 1 0 -0.797688 -2.155954 0.542636 8 1 0 3.909363 -1.477773 0.080508 9 1 0 1.685146 -2.532897 -0.174326 10 6 0 -0.707338 -1.388704 -0.257184 11 6 0 -0.492416 1.644374 -0.005648 12 1 0 2.054619 2.399574 0.240538 13 1 0 4.097318 0.996657 0.295439 14 1 0 -0.291263 2.597466 -0.538278 15 8 0 -2.582523 -0.238496 1.197560 16 8 0 -1.586018 1.103574 -0.748921 17 16 0 -2.217146 -0.363542 -0.217103 18 1 0 -0.834578 1.869068 1.027541 19 1 0 -0.718691 -1.944535 -1.216975 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2666776 0.7099067 0.5889912 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 342.0923466941 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\ap3714\Desktop\3rdyearlab\ex3\DA_exo_opt2_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 0.000377 0.000259 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778886837771E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000606 0.000005017 -0.000004357 2 6 0.000003805 0.000001874 -0.000000128 3 6 -0.000046386 0.000038869 0.000000871 4 6 0.000012395 0.000007927 0.000038053 5 6 0.000004030 -0.000005431 -0.000019564 6 6 0.000001793 -0.000003902 -0.000005473 7 1 0.000014137 -0.000042771 -0.000012468 8 1 0.000000234 -0.000000136 0.000001145 9 1 0.000000357 0.000000854 0.000001331 10 6 0.000075394 -0.000138033 0.000059570 11 6 -0.000078880 -0.000061330 -0.000042128 12 1 -0.000001358 -0.000000187 0.000001826 13 1 -0.000000154 -0.000000371 0.000001800 14 1 -0.000005510 -0.000001142 0.000006817 15 8 -0.000001073 0.000028961 -0.000006646 16 8 0.000047690 0.000113619 0.000010306 17 16 -0.000003704 0.000052076 0.000002641 18 1 -0.000011694 -0.000021653 -0.000019310 19 1 -0.000010470 0.000025759 -0.000014285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138033 RMS 0.000034805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115582 RMS 0.000024050 Search for a saddle point. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00050 0.00397 0.00826 0.01154 0.01234 Eigenvalues --- 0.01672 0.01788 0.02284 0.02699 0.02778 Eigenvalues --- 0.02994 0.03373 0.03678 0.04380 0.04606 Eigenvalues --- 0.05970 0.07111 0.08307 0.08385 0.08919 Eigenvalues --- 0.09089 0.10927 0.11031 0.11093 0.11705 Eigenvalues --- 0.13368 0.13974 0.15171 0.15621 0.16109 Eigenvalues --- 0.16364 0.19034 0.20439 0.24451 0.25077 Eigenvalues --- 0.25215 0.25729 0.26347 0.26458 0.27338 Eigenvalues --- 0.27898 0.28121 0.33347 0.37732 0.40228 Eigenvalues --- 0.48014 0.48986 0.52631 0.53103 0.53611 Eigenvalues --- 0.68639 Eigenvectors required to have negative eigenvalues: D42 D21 D22 D41 D20 1 -0.26433 0.26422 0.26204 -0.26134 0.25962 D40 D38 D39 D37 D18 1 -0.25861 -0.25581 -0.25562 -0.25282 0.24389 RFO step: Lambda0=3.868276964D-08 Lambda=-8.53545685D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00194994 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63215 0.00000 0.00000 0.00000 0.00000 2.63216 R2 2.64614 -0.00001 0.00000 -0.00003 -0.00003 2.64611 R3 2.05774 0.00000 0.00000 0.00000 0.00000 2.05775 R4 2.66506 0.00000 0.00000 0.00003 0.00003 2.66509 R5 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 R6 2.65345 0.00001 0.00000 0.00006 0.00006 2.65351 R7 2.81774 -0.00001 0.00000 0.00002 0.00002 2.81776 R8 2.65689 0.00000 0.00000 -0.00004 -0.00004 2.65685 R9 2.84198 0.00001 0.00000 0.00004 0.00004 2.84202 R10 2.63293 0.00000 0.00000 0.00001 0.00001 2.63294 R11 2.05954 0.00000 0.00000 0.00000 0.00000 2.05955 R12 2.05645 0.00000 0.00000 0.00000 0.00000 2.05644 R13 2.10138 0.00002 0.00000 -0.00016 -0.00016 2.10122 R14 3.44950 0.00010 0.00000 0.00080 0.00080 3.45030 R15 2.09604 0.00000 0.00000 0.00002 0.00002 2.09606 R16 2.09797 -0.00001 0.00000 -0.00006 -0.00006 2.09791 R17 2.69965 -0.00012 0.00000 -0.00038 -0.00038 2.69928 R18 2.10010 -0.00002 0.00000 0.00000 0.00000 2.10010 R19 2.77115 0.00000 0.00000 0.00004 0.00004 2.77119 R20 3.18102 0.00001 0.00000 0.00050 0.00050 3.18152 A1 2.09329 0.00000 0.00000 0.00000 0.00000 2.09329 A2 2.09556 0.00000 0.00000 -0.00001 -0.00001 2.09555 A3 2.09434 0.00000 0.00000 0.00001 0.00001 2.09434 A4 2.10986 0.00001 0.00000 0.00007 0.00007 2.10993 A5 2.08601 0.00000 0.00000 -0.00004 -0.00004 2.08596 A6 2.08730 0.00000 0.00000 -0.00003 -0.00003 2.08728 A7 2.07677 -0.00001 0.00000 -0.00011 -0.00011 2.07666 A8 2.04263 -0.00002 0.00000 -0.00017 -0.00017 2.04246 A9 2.16378 0.00002 0.00000 0.00028 0.00028 2.16406 A10 2.08967 0.00000 0.00000 0.00005 0.00005 2.08972 A11 2.14233 0.00001 0.00000 -0.00032 -0.00032 2.14201 A12 2.05110 -0.00001 0.00000 0.00028 0.00028 2.05138 A13 2.10821 0.00001 0.00000 0.00003 0.00003 2.10824 A14 2.08813 0.00000 0.00000 -0.00004 -0.00004 2.08809 A15 2.08684 0.00000 0.00000 0.00001 0.00001 2.08686 A16 2.08852 0.00000 0.00000 -0.00003 -0.00003 2.08849 A17 2.09658 0.00000 0.00000 0.00002 0.00002 2.09660 A18 2.09808 0.00000 0.00000 0.00001 0.00001 2.09809 A19 1.91042 0.00002 0.00000 0.00051 0.00051 1.91093 A20 2.03143 -0.00010 0.00000 -0.00076 -0.00076 2.03067 A21 1.91565 0.00003 0.00000 -0.00001 -0.00001 1.91565 A22 1.88021 0.00006 0.00000 0.00093 0.00093 1.88114 A23 1.85022 -0.00001 0.00000 0.00014 0.00014 1.85036 A24 1.86708 0.00000 0.00000 -0.00075 -0.00075 1.86633 A25 1.96264 0.00000 0.00000 0.00026 0.00026 1.96290 A26 1.96080 0.00003 0.00000 -0.00040 -0.00040 1.96040 A27 1.94059 -0.00001 0.00000 -0.00004 -0.00004 1.94055 A28 1.78654 -0.00003 0.00000 0.00031 0.00031 1.78685 A29 1.90524 0.00001 0.00000 -0.00011 -0.00011 1.90513 A30 1.90133 -0.00001 0.00000 0.00000 0.00000 1.90134 A31 2.04044 -0.00006 0.00000 -0.00167 -0.00167 2.03877 A32 1.84955 0.00002 0.00000 0.00020 0.00020 1.84975 A33 1.74409 0.00007 0.00000 0.00071 0.00071 1.74480 A34 1.90062 -0.00003 0.00000 -0.00103 -0.00103 1.89959 D1 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D2 -3.13842 0.00000 0.00000 -0.00007 -0.00007 -3.13849 D3 3.13739 0.00000 0.00000 0.00003 0.00003 3.13742 D4 0.00136 0.00000 0.00000 -0.00004 -0.00004 0.00132 D5 -0.00414 0.00000 0.00000 0.00012 0.00012 -0.00403 D6 3.13867 0.00000 0.00000 0.00008 0.00008 3.13874 D7 3.13926 0.00000 0.00000 0.00009 0.00009 3.13935 D8 -0.00112 0.00000 0.00000 0.00005 0.00005 -0.00107 D9 0.00947 0.00000 0.00000 -0.00029 -0.00029 0.00918 D10 -3.13461 0.00001 0.00000 -0.00069 -0.00068 -3.13529 D11 -3.13769 0.00000 0.00000 -0.00022 -0.00022 -3.13791 D12 0.00142 0.00000 0.00000 -0.00061 -0.00061 0.00081 D13 -0.01001 -0.00001 0.00000 0.00047 0.00047 -0.00955 D14 -3.13675 -0.00001 0.00000 -0.00027 -0.00027 -3.13702 D15 3.13425 -0.00001 0.00000 0.00089 0.00089 3.13514 D16 0.00751 -0.00002 0.00000 0.00015 0.00015 0.00766 D17 0.96275 -0.00001 0.00000 0.00181 0.00181 0.96456 D18 3.09906 0.00001 0.00000 0.00290 0.00290 3.10196 D19 -1.06111 -0.00003 0.00000 0.00135 0.00135 -1.05976 D20 -2.18146 -0.00001 0.00000 0.00139 0.00139 -2.18007 D21 -0.04516 0.00002 0.00000 0.00249 0.00249 -0.04267 D22 2.07787 -0.00002 0.00000 0.00093 0.00093 2.07880 D23 0.00365 0.00000 0.00000 -0.00036 -0.00036 0.00330 D24 -3.13759 0.00000 0.00000 -0.00024 -0.00024 -3.13782 D25 3.13116 0.00001 0.00000 0.00033 0.00034 3.13150 D26 -0.01008 0.00001 0.00000 0.00046 0.00046 -0.00962 D27 -2.49951 -0.00001 0.00000 -0.00379 -0.00379 -2.50331 D28 -0.49495 -0.00002 0.00000 -0.00349 -0.00349 -0.49845 D29 1.64115 -0.00002 0.00000 -0.00381 -0.00381 1.63735 D30 0.65662 -0.00002 0.00000 -0.00451 -0.00451 0.65211 D31 2.66118 -0.00003 0.00000 -0.00421 -0.00421 2.65697 D32 -1.48590 -0.00003 0.00000 -0.00453 -0.00453 -1.49042 D33 0.00351 0.00000 0.00000 0.00006 0.00006 0.00358 D34 -3.13930 0.00000 0.00000 0.00010 0.00010 -3.13920 D35 -3.13843 0.00000 0.00000 -0.00006 -0.00006 -3.13849 D36 0.00195 0.00000 0.00000 -0.00002 -0.00002 0.00193 D37 -1.52041 0.00001 0.00000 -0.00100 -0.00100 -1.52141 D38 0.45330 0.00000 0.00000 -0.00178 -0.00178 0.45152 D39 0.63163 0.00001 0.00000 -0.00011 -0.00011 0.63152 D40 2.60535 0.00001 0.00000 -0.00090 -0.00090 2.60445 D41 2.61430 0.00002 0.00000 0.00013 0.00013 2.61443 D42 -1.69516 0.00002 0.00000 -0.00066 -0.00066 -1.69583 D43 1.05449 0.00000 0.00000 0.00301 0.00301 1.05750 D44 -3.11948 0.00000 0.00000 0.00331 0.00331 -3.11617 D45 -1.10368 -0.00001 0.00000 0.00334 0.00334 -1.10034 D46 -0.98288 -0.00001 0.00000 -0.00061 -0.00061 -0.98349 D47 0.95103 0.00003 0.00000 -0.00041 -0.00041 0.95062 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008232 0.001800 NO RMS Displacement 0.001950 0.001200 NO Predicted change in Energy=-4.071408D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.977637 -0.928582 0.061158 2 6 0 1.703197 -1.490436 0.045986 3 6 0 0.552356 -0.675487 0.065374 4 6 0 0.707091 0.719937 0.089148 5 6 0 1.997334 1.278240 0.104873 6 6 0 3.127366 0.463282 0.093215 7 1 0 -0.817123 -2.085927 0.902722 8 1 0 3.857066 -1.570614 0.049793 9 1 0 1.594692 -2.573686 0.023989 10 6 0 -0.768272 -1.367735 0.055269 11 6 0 -0.460728 1.667172 0.116711 12 1 0 2.115655 2.361440 0.126888 13 1 0 4.121587 0.905479 0.107821 14 1 0 -0.276521 2.585183 -0.479772 15 8 0 -2.500706 -0.082051 1.573251 16 8 0 -1.618892 1.119061 -0.514595 17 16 0 -2.244861 -0.297607 0.145473 18 1 0 -0.719894 1.954994 1.158362 19 1 0 -0.865848 -1.975794 -0.867248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392877 0.000000 3 C 2.438455 1.410303 0.000000 4 C 2.806025 2.424838 1.404178 0.000000 5 C 2.415154 2.784880 2.430344 1.405944 0.000000 6 C 1.400261 2.418161 2.815714 2.433849 1.393293 7 H 4.055598 2.727749 2.136812 3.295148 4.458178 8 H 1.088912 2.155364 3.423829 3.894934 3.402588 9 H 2.149484 1.088892 2.165949 3.411749 3.873757 10 C 3.771568 2.474531 1.491096 2.556602 3.827822 11 C 4.308523 3.828585 2.552846 1.503933 2.488670 12 H 3.401701 3.874741 3.416228 2.163333 1.089865 13 H 2.162078 3.404827 3.903930 3.419585 2.156713 14 H 4.819615 4.561401 3.408253 2.184103 2.687066 15 O 5.745892 4.689231 3.456450 3.624321 4.923301 16 O 5.064820 4.261456 2.875949 2.435981 3.672352 17 S 5.261152 4.125519 2.823762 3.122914 4.525612 18 H 4.815662 4.356574 3.119723 2.169071 2.991850 19 H 4.090350 2.769398 2.138196 3.264322 4.442024 6 7 8 9 10 6 C 0.000000 7 H 4.765790 0.000000 8 H 2.161268 4.779233 0.000000 9 H 3.402506 2.612840 2.474904 0.000000 10 C 4.304655 1.111919 4.629788 2.653092 0.000000 11 C 3.784748 3.851049 5.397321 4.713621 3.051068 12 H 2.151208 5.383510 4.301105 4.963613 4.714754 13 H 1.088223 5.828485 2.490859 4.300792 5.392679 14 H 4.051817 4.901307 5.885374 5.510820 4.019160 15 O 5.844919 2.701774 6.705073 5.037930 2.637912 16 O 4.829745 3.594937 6.126908 4.924792 2.689322 17 S 5.426095 2.410384 6.234037 4.465139 1.825822 18 H 4.261590 4.050166 5.882805 5.210859 3.501382 19 H 4.776750 1.774062 4.828152 2.684406 1.109186 11 12 13 14 15 11 C 0.000000 12 H 2.668307 0.000000 13 H 4.645198 2.478699 0.000000 14 H 1.110166 2.478024 4.744473 0.000000 15 O 3.056599 5.419723 6.854011 4.034357 0.000000 16 O 1.428396 3.987712 5.778072 1.988136 2.565027 17 S 2.654113 5.107346 6.479236 3.546234 1.466448 18 H 1.111326 3.044581 5.064095 1.810304 2.737330 19 H 3.795194 5.356236 5.841833 4.615187 3.495004 16 17 18 19 16 O 0.000000 17 S 1.683590 0.000000 18 H 2.075034 2.902702 0.000000 19 H 3.204617 2.396579 4.424420 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.013864 -0.858411 0.059069 2 6 0 1.761009 -1.450163 -0.083380 3 6 0 0.588617 -0.666639 -0.106641 4 6 0 0.700375 0.728610 0.005189 5 6 0 1.969046 1.317180 0.149192 6 6 0 3.120121 0.532688 0.178571 7 1 0 -0.797519 -2.156147 0.546013 8 1 0 3.910068 -1.476588 0.079224 9 1 0 1.686093 -2.532785 -0.172838 10 6 0 -0.706851 -1.389973 -0.254687 11 6 0 -0.493408 1.643275 -0.003973 12 1 0 2.053747 2.399997 0.239409 13 1 0 4.097185 0.998044 0.292669 14 1 0 -0.292282 2.598006 -0.533600 15 8 0 -2.584000 -0.236291 1.195798 16 8 0 -1.585006 1.103151 -0.750293 17 16 0 -2.216657 -0.363926 -0.218146 18 1 0 -0.837498 1.864890 1.029243 19 1 0 -0.717868 -1.946889 -1.213862 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2675393 0.7099288 0.5889837 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 342.0992105459 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\ap3714\Desktop\3rdyearlab\ex3\DA_exo_opt2_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000211 0.000071 -0.000071 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778888335538E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001760 0.000000431 0.000000962 2 6 -0.000004660 0.000000874 0.000002719 3 6 0.000017383 -0.000016124 0.000002982 4 6 -0.000001518 -0.000014031 -0.000022076 5 6 -0.000006149 0.000002387 0.000009471 6 6 0.000000592 -0.000001440 0.000002339 7 1 -0.000009994 0.000010431 -0.000003124 8 1 -0.000000010 0.000000007 0.000000168 9 1 -0.000000319 -0.000000405 0.000000182 10 6 -0.000026394 0.000089740 -0.000017750 11 6 0.000058091 0.000050970 0.000021028 12 1 0.000000446 0.000000101 -0.000001509 13 1 0.000000122 0.000000160 -0.000001176 14 1 0.000004679 0.000001802 -0.000001336 15 8 0.000007929 -0.000004701 0.000002738 16 8 -0.000021969 -0.000062009 -0.000013059 17 16 -0.000034838 -0.000067420 0.000002773 18 1 0.000008119 0.000013458 0.000012363 19 1 0.000006728 -0.000004232 0.000002306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089740 RMS 0.000022159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083936 RMS 0.000016114 Search for a saddle point. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00132 0.00359 0.00826 0.01156 0.01234 Eigenvalues --- 0.01681 0.01788 0.02290 0.02699 0.02778 Eigenvalues --- 0.02994 0.03443 0.03677 0.04383 0.04613 Eigenvalues --- 0.05973 0.07121 0.08308 0.08443 0.08920 Eigenvalues --- 0.09090 0.10927 0.11034 0.11093 0.11739 Eigenvalues --- 0.13413 0.14163 0.15172 0.15621 0.16112 Eigenvalues --- 0.16364 0.19072 0.20443 0.24455 0.25079 Eigenvalues --- 0.25215 0.25730 0.26350 0.26458 0.27346 Eigenvalues --- 0.27905 0.28122 0.33426 0.37744 0.40256 Eigenvalues --- 0.48015 0.48990 0.52632 0.53104 0.53611 Eigenvalues --- 0.68641 Eigenvectors required to have negative eigenvalues: D42 D22 D41 D19 D40 1 -0.26377 0.25443 -0.25159 0.24949 -0.24797 D38 D21 D20 D39 D37 1 -0.24738 0.23724 0.23677 -0.23578 -0.23519 RFO step: Lambda0=1.060050975D-08 Lambda=-1.80718540D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046453 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63216 0.00000 0.00000 0.00001 0.00001 2.63217 R2 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R3 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 R4 2.66509 0.00000 0.00000 -0.00002 -0.00002 2.66506 R5 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 R6 2.65351 -0.00002 0.00000 -0.00004 -0.00004 2.65348 R7 2.81776 0.00000 0.00000 -0.00003 -0.00003 2.81773 R8 2.65685 0.00000 0.00000 -0.00002 -0.00002 2.65683 R9 2.84202 -0.00001 0.00000 -0.00002 -0.00002 2.84200 R10 2.63294 0.00000 0.00000 0.00002 0.00002 2.63296 R11 2.05955 0.00000 0.00000 0.00000 0.00000 2.05954 R12 2.05644 0.00000 0.00000 0.00000 0.00000 2.05644 R13 2.10122 -0.00001 0.00000 0.00007 0.00007 2.10129 R14 3.45030 -0.00005 0.00000 -0.00036 -0.00036 3.44995 R15 2.09606 0.00000 0.00000 0.00003 0.00003 2.09609 R16 2.09791 0.00000 0.00000 -0.00003 -0.00003 2.09788 R17 2.69928 0.00008 0.00000 0.00029 0.00029 2.69957 R18 2.10010 0.00001 0.00000 0.00001 0.00001 2.10012 R19 2.77119 0.00000 0.00000 0.00001 0.00001 2.77119 R20 3.18152 0.00002 0.00000 -0.00001 -0.00001 3.18151 A1 2.09329 0.00000 0.00000 0.00001 0.00001 2.09330 A2 2.09555 0.00000 0.00000 -0.00001 -0.00001 2.09554 A3 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A4 2.10993 0.00000 0.00000 -0.00004 -0.00004 2.10990 A5 2.08596 0.00000 0.00000 0.00001 0.00001 2.08597 A6 2.08728 0.00000 0.00000 0.00003 0.00003 2.08730 A7 2.07666 0.00000 0.00000 0.00003 0.00003 2.07669 A8 2.04246 0.00000 0.00000 0.00008 0.00008 2.04254 A9 2.16406 0.00000 0.00000 -0.00011 -0.00011 2.16395 A10 2.08972 0.00001 0.00000 0.00002 0.00002 2.08974 A11 2.14201 -0.00001 0.00000 -0.00009 -0.00009 2.14192 A12 2.05138 0.00000 0.00000 0.00007 0.00007 2.05144 A13 2.10824 0.00000 0.00000 -0.00004 -0.00004 2.10820 A14 2.08809 0.00000 0.00000 0.00003 0.00003 2.08812 A15 2.08686 0.00000 0.00000 0.00001 0.00001 2.08686 A16 2.08849 0.00000 0.00000 0.00001 0.00001 2.08850 A17 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A18 2.09809 0.00000 0.00000 -0.00001 -0.00001 2.09809 A19 1.91093 -0.00001 0.00000 -0.00016 -0.00016 1.91076 A20 2.03067 0.00006 0.00000 0.00056 0.00056 2.03123 A21 1.91565 -0.00002 0.00000 -0.00014 -0.00014 1.91551 A22 1.88114 -0.00003 0.00000 -0.00037 -0.00037 1.88077 A23 1.85036 0.00001 0.00000 -0.00013 -0.00013 1.85023 A24 1.86633 -0.00001 0.00000 0.00018 0.00018 1.86652 A25 1.96290 0.00000 0.00000 0.00006 0.00006 1.96296 A26 1.96040 -0.00002 0.00000 -0.00025 -0.00025 1.96015 A27 1.94055 0.00000 0.00000 0.00007 0.00007 1.94062 A28 1.78685 0.00002 0.00000 0.00000 0.00000 1.78685 A29 1.90513 0.00000 0.00000 0.00001 0.00001 1.90514 A30 1.90134 0.00001 0.00000 0.00010 0.00010 1.90144 A31 2.03877 0.00005 0.00000 0.00051 0.00051 2.03928 A32 1.84975 -0.00001 0.00000 -0.00016 -0.00016 1.84959 A33 1.74480 -0.00006 0.00000 -0.00036 -0.00036 1.74444 A34 1.89959 0.00001 0.00000 0.00017 0.00017 1.89976 D1 -0.00239 0.00000 0.00000 -0.00005 -0.00005 -0.00244 D2 -3.13849 0.00000 0.00000 -0.00002 -0.00002 -3.13851 D3 3.13742 0.00000 0.00000 -0.00004 -0.00004 3.13738 D4 0.00132 0.00000 0.00000 0.00000 0.00000 0.00131 D5 -0.00403 0.00000 0.00000 0.00005 0.00005 -0.00397 D6 3.13874 0.00000 0.00000 0.00008 0.00008 3.13883 D7 3.13935 0.00000 0.00000 0.00004 0.00004 3.13939 D8 -0.00107 0.00000 0.00000 0.00007 0.00007 -0.00099 D9 0.00918 0.00000 0.00000 0.00001 0.00001 0.00919 D10 -3.13529 -0.00001 0.00000 -0.00003 -0.00003 -3.13533 D11 -3.13791 0.00000 0.00000 -0.00003 -0.00003 -3.13794 D12 0.00081 -0.00001 0.00000 -0.00007 -0.00007 0.00073 D13 -0.00955 0.00000 0.00000 0.00004 0.00004 -0.00951 D14 -3.13702 0.00001 0.00000 0.00021 0.00021 -3.13681 D15 3.13514 0.00001 0.00000 0.00008 0.00008 3.13522 D16 0.00766 0.00001 0.00000 0.00026 0.00026 0.00792 D17 0.96456 0.00000 0.00000 0.00066 0.00066 0.96522 D18 3.10196 0.00000 0.00000 0.00046 0.00046 3.10242 D19 -1.05976 0.00001 0.00000 0.00100 0.00100 -1.05876 D20 -2.18007 -0.00001 0.00000 0.00062 0.00062 -2.17946 D21 -0.04267 -0.00001 0.00000 0.00041 0.00041 -0.04226 D22 2.07880 0.00001 0.00000 0.00095 0.00095 2.07975 D23 0.00330 0.00000 0.00000 -0.00004 -0.00004 0.00326 D24 -3.13782 0.00000 0.00000 -0.00008 -0.00008 -3.13790 D25 3.13150 -0.00001 0.00000 -0.00021 -0.00021 3.13129 D26 -0.00962 0.00000 0.00000 -0.00025 -0.00025 -0.00987 D27 -2.50331 0.00001 0.00000 -0.00023 -0.00023 -2.50354 D28 -0.49845 0.00002 0.00000 -0.00035 -0.00035 -0.49880 D29 1.63735 0.00001 0.00000 -0.00035 -0.00035 1.63700 D30 0.65211 0.00001 0.00000 -0.00006 -0.00006 0.65205 D31 2.65697 0.00002 0.00000 -0.00018 -0.00018 2.65679 D32 -1.49042 0.00001 0.00000 -0.00017 -0.00017 -1.49060 D33 0.00358 0.00000 0.00000 -0.00001 -0.00001 0.00357 D34 -3.13920 0.00000 0.00000 -0.00004 -0.00004 -3.13923 D35 -3.13849 0.00000 0.00000 0.00003 0.00003 -3.13846 D36 0.00193 0.00000 0.00000 0.00000 0.00000 0.00193 D37 -1.52141 0.00000 0.00000 -0.00079 -0.00079 -1.52220 D38 0.45152 -0.00001 0.00000 -0.00080 -0.00080 0.45072 D39 0.63152 0.00001 0.00000 -0.00090 -0.00090 0.63062 D40 2.60445 0.00000 0.00000 -0.00091 -0.00091 2.60354 D41 2.61443 0.00000 0.00000 -0.00114 -0.00114 2.61330 D42 -1.69583 -0.00001 0.00000 -0.00114 -0.00114 -1.69697 D43 1.05750 0.00000 0.00000 0.00021 0.00021 1.05771 D44 -3.11617 0.00000 0.00000 0.00016 0.00016 -3.11601 D45 -1.10034 0.00001 0.00000 0.00022 0.00022 -1.10012 D46 -0.98349 0.00001 0.00000 0.00045 0.00045 -0.98304 D47 0.95062 -0.00002 0.00000 0.00016 0.00016 0.95078 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002150 0.001800 NO RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-8.504257D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.977665 -0.928604 0.061049 2 6 0 1.703186 -1.490392 0.045964 3 6 0 0.552431 -0.675344 0.065409 4 6 0 0.707254 0.720052 0.089142 5 6 0 1.997511 1.278300 0.104725 6 6 0 3.127487 0.463251 0.093010 7 1 0 -0.817346 -2.085022 0.903282 8 1 0 3.857052 -1.570693 0.049683 9 1 0 1.594609 -2.573633 0.024027 10 6 0 -0.768306 -1.367351 0.055352 11 6 0 -0.460578 1.667240 0.117029 12 1 0 2.115906 2.361491 0.126636 13 1 0 4.121740 0.905383 0.107471 14 1 0 -0.276537 2.585377 -0.479285 15 8 0 -2.501843 -0.082898 1.572566 16 8 0 -1.618709 1.118916 -0.514503 17 16 0 -2.245169 -0.297865 0.144844 18 1 0 -0.719751 1.954819 1.158754 19 1 0 -0.865466 -1.976161 -0.866734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392885 0.000000 3 C 2.438425 1.410290 0.000000 4 C 2.805997 2.424831 1.404159 0.000000 5 C 2.415167 2.784912 2.430335 1.405933 0.000000 6 C 1.400260 2.418174 2.815684 2.433822 1.393301 7 H 4.055708 2.727941 2.136706 3.294794 4.457920 8 H 1.088913 2.155365 3.423802 3.894907 3.402600 9 H 2.149497 1.088891 2.165952 3.411744 3.873788 10 C 3.771582 2.474571 1.491081 2.556496 3.827748 11 C 4.308486 3.828520 2.552754 1.503920 2.488701 12 H 3.401714 3.874771 3.416222 2.163338 1.089863 13 H 2.162075 3.404838 3.903900 3.419561 2.156716 14 H 4.819735 4.561478 3.408252 2.184122 2.687157 15 O 5.746730 4.689758 3.457037 3.625408 4.924593 16 O 5.064607 4.261174 2.875677 2.435895 3.672315 17 S 5.261449 4.125701 2.824070 3.123469 4.526173 18 H 4.815596 4.356421 3.119553 2.169116 2.992018 19 H 4.089964 2.768928 2.138094 3.264461 4.442059 6 7 8 9 10 6 C 0.000000 7 H 4.765705 0.000000 8 H 2.161266 4.779452 0.000000 9 H 3.402520 2.613304 2.474914 0.000000 10 C 4.304617 1.111953 4.629830 2.653199 0.000000 11 C 3.784756 3.850318 5.397285 4.713539 3.050778 12 H 2.151219 5.383180 4.301115 4.963641 4.714661 13 H 1.088223 5.828414 2.490853 4.300803 5.392642 14 H 4.051952 4.900672 5.885515 5.510889 4.018922 15 O 5.846086 2.700736 6.705838 5.038121 2.637596 16 O 4.829632 3.594094 6.126685 4.924464 2.688763 17 S 5.426548 2.409945 6.234281 4.465156 1.825633 18 H 4.261670 4.049087 5.882721 5.210638 3.500953 19 H 4.776558 1.774013 4.827670 2.683728 1.109203 11 12 13 14 15 11 C 0.000000 12 H 2.668398 0.000000 13 H 4.645230 2.478708 0.000000 14 H 1.110152 2.478113 4.744629 0.000000 15 O 3.057505 5.421195 6.855294 4.035068 0.000000 16 O 1.428551 3.987781 5.777993 1.988259 2.565179 17 S 2.654652 5.107982 6.479717 3.546566 1.466452 18 H 1.111333 3.044930 5.064242 1.810307 2.738501 19 H 3.795536 5.356359 5.841626 4.615688 3.494619 16 17 18 19 16 O 0.000000 17 S 1.683585 0.000000 18 H 2.075246 2.903360 0.000000 19 H 3.204831 2.396571 4.424527 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.013854 -0.858798 0.058982 2 6 0 1.760857 -1.450304 -0.083316 3 6 0 0.588658 -0.666511 -0.106452 4 6 0 0.700718 0.728699 0.005333 5 6 0 1.969509 1.317036 0.149128 6 6 0 3.120422 0.532286 0.178386 7 1 0 -0.798024 -2.155089 0.546816 8 1 0 3.909928 -1.477164 0.079086 9 1 0 1.685700 -2.532913 -0.172713 10 6 0 -0.707043 -1.389420 -0.254379 11 6 0 -0.492967 1.643475 -0.003452 12 1 0 2.054456 2.399840 0.239239 13 1 0 4.097604 0.997441 0.292289 14 1 0 -0.291907 2.598286 -0.532930 15 8 0 -2.584958 -0.236670 1.195281 16 8 0 -1.584625 1.103310 -0.749952 17 16 0 -2.216899 -0.363756 -0.218531 18 1 0 -0.836977 1.864896 1.029839 19 1 0 -0.717785 -1.947099 -1.213134 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2678677 0.7098170 0.5888919 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 342.0947337052 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\ap3714\Desktop\3rdyearlab\ex3\DA_exo_opt2_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 0.000024 0.000056 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778888684457E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000967 -0.000000768 0.000000172 2 6 0.000002630 -0.000001277 0.000005031 3 6 -0.000005304 0.000001293 -0.000007228 4 6 0.000000914 0.000013004 0.000002457 5 6 0.000003524 -0.000001048 0.000004447 6 6 -0.000000353 0.000001221 -0.000000499 7 1 0.000006154 -0.000007351 -0.000000018 8 1 -0.000000018 0.000000029 -0.000000304 9 1 0.000000007 0.000000233 -0.000000639 10 6 0.000007772 -0.000038438 0.000003725 11 6 -0.000027802 -0.000027864 -0.000009224 12 1 0.000000023 -0.000000138 0.000000345 13 1 -0.000000072 -0.000000094 0.000000480 14 1 -0.000003804 -0.000003567 -0.000005078 15 8 -0.000005672 0.000001812 -0.000001508 16 8 0.000003479 0.000022819 0.000017097 17 16 0.000023203 0.000036858 0.000000509 18 1 -0.000000377 -0.000000389 -0.000007384 19 1 -0.000003338 0.000003663 -0.000002381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038438 RMS 0.000010683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040624 RMS 0.000007583 Search for a saddle point. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00589 0.00370 0.00809 0.01155 0.01234 Eigenvalues --- 0.01679 0.01789 0.02296 0.02699 0.02778 Eigenvalues --- 0.02994 0.03507 0.03677 0.04389 0.04618 Eigenvalues --- 0.05978 0.07127 0.08309 0.08538 0.08922 Eigenvalues --- 0.09092 0.10927 0.11038 0.11094 0.11807 Eigenvalues --- 0.13465 0.14657 0.15181 0.15621 0.16116 Eigenvalues --- 0.16365 0.19180 0.20461 0.24462 0.25082 Eigenvalues --- 0.25216 0.25733 0.26354 0.26458 0.27359 Eigenvalues --- 0.27918 0.28122 0.33606 0.37767 0.40314 Eigenvalues --- 0.48016 0.48990 0.52632 0.53104 0.53611 Eigenvalues --- 0.68643 Eigenvectors required to have negative eigenvalues: D41 D39 D37 D42 D40 1 -0.33032 -0.32499 -0.29846 -0.29283 -0.28750 D22 D20 D38 D21 D19 1 0.26919 0.26576 -0.26096 0.25778 0.21692 RFO step: Lambda0=5.082671567D-11 Lambda=-5.81871530D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033793 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63217 0.00000 0.00000 -0.00001 -0.00001 2.63216 R2 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R3 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 R4 2.66506 0.00000 0.00000 0.00002 0.00002 2.66508 R5 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 R6 2.65348 0.00001 0.00000 0.00002 0.00002 2.65350 R7 2.81773 0.00000 0.00000 0.00000 0.00000 2.81774 R8 2.65683 0.00000 0.00000 0.00002 0.00002 2.65685 R9 2.84200 0.00000 0.00000 0.00000 0.00000 2.84200 R10 2.63296 0.00000 0.00000 -0.00001 -0.00001 2.63294 R11 2.05954 0.00000 0.00000 0.00000 0.00000 2.05954 R12 2.05644 0.00000 0.00000 0.00000 0.00000 2.05644 R13 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 R14 3.44995 0.00002 0.00000 0.00016 0.00016 3.45010 R15 2.09609 0.00000 0.00000 -0.00003 -0.00003 2.09606 R16 2.09788 0.00000 0.00000 0.00004 0.00004 2.09792 R17 2.69957 -0.00004 0.00000 -0.00016 -0.00016 2.69941 R18 2.10012 -0.00001 0.00000 -0.00003 -0.00003 2.10009 R19 2.77119 0.00000 0.00000 -0.00002 -0.00002 2.77118 R20 3.18151 -0.00002 0.00000 -0.00017 -0.00017 3.18135 A1 2.09330 0.00000 0.00000 -0.00001 -0.00001 2.09330 A2 2.09554 0.00000 0.00000 0.00001 0.00001 2.09555 A3 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A4 2.10990 0.00000 0.00000 0.00002 0.00002 2.10991 A5 2.08597 0.00000 0.00000 0.00000 0.00000 2.08597 A6 2.08730 0.00000 0.00000 -0.00002 -0.00002 2.08729 A7 2.07669 0.00000 0.00000 -0.00001 -0.00001 2.07668 A8 2.04254 0.00000 0.00000 -0.00004 -0.00004 2.04251 A9 2.16395 0.00000 0.00000 0.00005 0.00005 2.16400 A10 2.08974 0.00000 0.00000 -0.00002 -0.00002 2.08972 A11 2.14192 0.00000 0.00000 0.00011 0.00011 2.14202 A12 2.05144 0.00000 0.00000 -0.00008 -0.00008 2.05136 A13 2.10820 0.00000 0.00000 0.00002 0.00002 2.10823 A14 2.08812 0.00000 0.00000 -0.00001 -0.00001 2.08810 A15 2.08686 0.00000 0.00000 -0.00001 -0.00001 2.08685 A16 2.08850 0.00000 0.00000 0.00000 0.00000 2.08849 A17 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A18 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A19 1.91076 0.00000 0.00000 -0.00004 -0.00004 1.91072 A20 2.03123 -0.00003 0.00000 -0.00019 -0.00019 2.03104 A21 1.91551 0.00001 0.00000 0.00015 0.00015 1.91566 A22 1.88077 0.00001 0.00000 0.00010 0.00010 1.88088 A23 1.85023 0.00000 0.00000 0.00002 0.00002 1.85025 A24 1.86652 0.00001 0.00000 -0.00003 -0.00003 1.86649 A25 1.96296 0.00000 0.00000 -0.00010 -0.00010 1.96285 A26 1.96015 0.00001 0.00000 0.00025 0.00025 1.96040 A27 1.94062 0.00000 0.00000 -0.00001 -0.00001 1.94061 A28 1.78685 -0.00001 0.00000 -0.00010 -0.00010 1.78676 A29 1.90514 0.00000 0.00000 0.00000 0.00000 1.90515 A30 1.90144 0.00000 0.00000 -0.00005 -0.00005 1.90139 A31 2.03928 -0.00002 0.00000 0.00011 0.00011 2.03939 A32 1.84959 0.00000 0.00000 0.00002 0.00002 1.84960 A33 1.74444 0.00003 0.00000 0.00027 0.00027 1.74471 A34 1.89976 0.00000 0.00000 0.00012 0.00012 1.89988 D1 -0.00244 0.00000 0.00000 0.00004 0.00004 -0.00240 D2 -3.13851 0.00000 0.00000 0.00004 0.00004 -3.13847 D3 3.13738 0.00000 0.00000 0.00001 0.00001 3.13739 D4 0.00131 0.00000 0.00000 0.00001 0.00001 0.00132 D5 -0.00397 0.00000 0.00000 -0.00008 -0.00008 -0.00405 D6 3.13883 0.00000 0.00000 -0.00009 -0.00009 3.13874 D7 3.13939 0.00000 0.00000 -0.00006 -0.00006 3.13934 D8 -0.00099 0.00000 0.00000 -0.00006 -0.00006 -0.00105 D9 0.00919 0.00000 0.00000 0.00008 0.00008 0.00926 D10 -3.13533 0.00000 0.00000 0.00034 0.00033 -3.13499 D11 -3.13794 0.00000 0.00000 0.00008 0.00008 -3.13786 D12 0.00073 0.00000 0.00000 0.00034 0.00034 0.00107 D13 -0.00951 0.00000 0.00000 -0.00016 -0.00016 -0.00967 D14 -3.13681 0.00000 0.00000 -0.00014 -0.00014 -3.13695 D15 3.13522 -0.00001 0.00000 -0.00043 -0.00043 3.13479 D16 0.00792 -0.00001 0.00000 -0.00042 -0.00042 0.00750 D17 0.96522 0.00000 0.00000 -0.00017 -0.00017 0.96505 D18 3.10242 0.00000 0.00000 -0.00021 -0.00021 3.10221 D19 -1.05876 -0.00001 0.00000 -0.00027 -0.00027 -1.05903 D20 -2.17946 0.00000 0.00000 0.00010 0.00010 -2.17936 D21 -0.04226 0.00000 0.00000 0.00006 0.00006 -0.04220 D22 2.07975 0.00000 0.00000 0.00001 0.00001 2.07975 D23 0.00326 0.00000 0.00000 0.00012 0.00012 0.00338 D24 -3.13790 0.00000 0.00000 0.00010 0.00010 -3.13780 D25 3.13129 0.00000 0.00000 0.00011 0.00011 3.13140 D26 -0.00987 0.00000 0.00000 0.00009 0.00009 -0.00978 D27 -2.50354 0.00000 0.00000 0.00074 0.00074 -2.50280 D28 -0.49880 0.00000 0.00000 0.00072 0.00072 -0.49808 D29 1.63700 0.00000 0.00000 0.00082 0.00082 1.63782 D30 0.65205 0.00000 0.00000 0.00075 0.00075 0.65280 D31 2.65679 0.00000 0.00000 0.00073 0.00073 2.65752 D32 -1.49060 0.00000 0.00000 0.00083 0.00083 -1.48977 D33 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D34 -3.13923 0.00000 0.00000 0.00001 0.00001 -3.13922 D35 -3.13846 0.00000 0.00000 0.00002 0.00002 -3.13844 D36 0.00193 0.00000 0.00000 0.00003 0.00003 0.00196 D37 -1.52220 0.00000 0.00000 -0.00025 -0.00025 -1.52245 D38 0.45072 0.00001 0.00000 -0.00001 -0.00001 0.45071 D39 0.63062 -0.00001 0.00000 -0.00036 -0.00036 0.63026 D40 2.60354 0.00000 0.00000 -0.00012 -0.00012 2.60342 D41 2.61330 0.00000 0.00000 -0.00030 -0.00030 2.61300 D42 -1.69697 0.00001 0.00000 -0.00005 -0.00005 -1.69702 D43 1.05771 0.00000 0.00000 -0.00078 -0.00078 1.05694 D44 -3.11601 0.00000 0.00000 -0.00083 -0.00083 -3.11684 D45 -1.10012 -0.00001 0.00000 -0.00090 -0.00090 -1.10102 D46 -0.98304 -0.00001 0.00000 0.00037 0.00037 -0.98267 D47 0.95078 0.00001 0.00000 0.00055 0.00055 0.95133 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001569 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-2.906874D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4003 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0889 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4103 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0889 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4042 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4911 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4059 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5039 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0882 -DE/DX = 0.0 ! ! R13 R(7,10) 1.112 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8256 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1092 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1102 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4286 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1113 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4665 -DE/DX = 0.0 ! ! R20 R(16,17) 1.6836 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9374 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0657 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9968 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8881 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5175 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.5936 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.9854 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.0292 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.9852 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.7333 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7228 -DE/DX = 0.0 ! ! A12 A(5,4,11) 117.539 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.7912 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6403 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5685 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.662 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1264 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.2115 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.4787 -DE/DX = 0.0 ! ! A20 A(3,10,17) 116.3809 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.7504 -DE/DX = 0.0 ! ! A22 A(7,10,17) 107.7604 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.0101 -DE/DX = 0.0 ! ! A24 A(17,10,19) 106.9435 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.4691 -DE/DX = 0.0 ! ! A26 A(4,11,16) 112.3084 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.1893 -DE/DX = 0.0 ! ! A28 A(14,11,16) 102.3792 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.1566 -DE/DX = 0.0 ! ! A30 A(16,11,18) 108.9444 -DE/DX = 0.0 ! ! A31 A(11,16,17) 116.8421 -DE/DX = 0.0 ! ! A32 A(10,17,15) 105.9735 -DE/DX = 0.0 ! ! A33 A(10,17,16) 99.9489 -DE/DX = 0.0 ! ! A34 A(15,17,16) 108.848 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.14 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8233 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.7584 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0751 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2275 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.8415 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.874 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.057 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5263 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.6411 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.7906 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.042 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.5449 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.726 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.6349 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.4539 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 55.303 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 177.7554 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -60.6625 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -124.8736 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -2.4213 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 119.1609 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1867 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.7885 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 179.4097 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -0.5655 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -143.4423 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -28.579 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 93.7932 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 37.3597 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 152.223 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -85.4049 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.2044 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.8647 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.8204 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1105 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) -87.2154 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) 25.8246 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) 36.1319 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) 149.1719 -DE/DX = 0.0 ! ! D41 D(19,10,17,15) 149.7308 -DE/DX = 0.0 ! ! D42 D(19,10,17,16) -97.2292 -DE/DX = 0.0 ! ! D43 D(4,11,16,17) 60.6025 -DE/DX = 0.0 ! ! D44 D(14,11,16,17) -178.5341 -DE/DX = 0.0 ! ! D45 D(18,11,16,17) -63.0324 -DE/DX = 0.0 ! ! D46 D(11,16,17,10) -56.324 -DE/DX = 0.0 ! ! D47 D(11,16,17,15) 54.4757 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.977665 -0.928604 0.061049 2 6 0 1.703186 -1.490392 0.045964 3 6 0 0.552431 -0.675344 0.065409 4 6 0 0.707254 0.720052 0.089142 5 6 0 1.997511 1.278300 0.104725 6 6 0 3.127487 0.463251 0.093010 7 1 0 -0.817346 -2.085022 0.903282 8 1 0 3.857052 -1.570693 0.049683 9 1 0 1.594609 -2.573633 0.024027 10 6 0 -0.768306 -1.367351 0.055352 11 6 0 -0.460578 1.667240 0.117029 12 1 0 2.115906 2.361491 0.126636 13 1 0 4.121740 0.905383 0.107471 14 1 0 -0.276537 2.585377 -0.479285 15 8 0 -2.501843 -0.082898 1.572566 16 8 0 -1.618709 1.118916 -0.514503 17 16 0 -2.245169 -0.297865 0.144844 18 1 0 -0.719751 1.954819 1.158754 19 1 0 -0.865466 -1.976161 -0.866734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392885 0.000000 3 C 2.438425 1.410290 0.000000 4 C 2.805997 2.424831 1.404159 0.000000 5 C 2.415167 2.784912 2.430335 1.405933 0.000000 6 C 1.400260 2.418174 2.815684 2.433822 1.393301 7 H 4.055708 2.727941 2.136706 3.294794 4.457920 8 H 1.088913 2.155365 3.423802 3.894907 3.402600 9 H 2.149497 1.088891 2.165952 3.411744 3.873788 10 C 3.771582 2.474571 1.491081 2.556496 3.827748 11 C 4.308486 3.828520 2.552754 1.503920 2.488701 12 H 3.401714 3.874771 3.416222 2.163338 1.089863 13 H 2.162075 3.404838 3.903900 3.419561 2.156716 14 H 4.819735 4.561478 3.408252 2.184122 2.687157 15 O 5.746730 4.689758 3.457037 3.625408 4.924593 16 O 5.064607 4.261174 2.875677 2.435895 3.672315 17 S 5.261449 4.125701 2.824070 3.123469 4.526173 18 H 4.815596 4.356421 3.119553 2.169116 2.992018 19 H 4.089964 2.768928 2.138094 3.264461 4.442059 6 7 8 9 10 6 C 0.000000 7 H 4.765705 0.000000 8 H 2.161266 4.779452 0.000000 9 H 3.402520 2.613304 2.474914 0.000000 10 C 4.304617 1.111953 4.629830 2.653199 0.000000 11 C 3.784756 3.850318 5.397285 4.713539 3.050778 12 H 2.151219 5.383180 4.301115 4.963641 4.714661 13 H 1.088223 5.828414 2.490853 4.300803 5.392642 14 H 4.051952 4.900672 5.885515 5.510889 4.018922 15 O 5.846086 2.700736 6.705838 5.038121 2.637596 16 O 4.829632 3.594094 6.126685 4.924464 2.688763 17 S 5.426548 2.409945 6.234281 4.465156 1.825633 18 H 4.261670 4.049087 5.882721 5.210638 3.500953 19 H 4.776558 1.774013 4.827670 2.683728 1.109203 11 12 13 14 15 11 C 0.000000 12 H 2.668398 0.000000 13 H 4.645230 2.478708 0.000000 14 H 1.110152 2.478113 4.744629 0.000000 15 O 3.057505 5.421195 6.855294 4.035068 0.000000 16 O 1.428551 3.987781 5.777993 1.988259 2.565179 17 S 2.654652 5.107982 6.479717 3.546566 1.466452 18 H 1.111333 3.044930 5.064242 1.810307 2.738501 19 H 3.795536 5.356359 5.841626 4.615688 3.494619 16 17 18 19 16 O 0.000000 17 S 1.683585 0.000000 18 H 2.075246 2.903360 0.000000 19 H 3.204831 2.396571 4.424527 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.013854 -0.858798 0.058982 2 6 0 1.760857 -1.450304 -0.083316 3 6 0 0.588658 -0.666511 -0.106452 4 6 0 0.700718 0.728699 0.005333 5 6 0 1.969509 1.317036 0.149128 6 6 0 3.120422 0.532286 0.178386 7 1 0 -0.798024 -2.155089 0.546816 8 1 0 3.909928 -1.477164 0.079086 9 1 0 1.685700 -2.532913 -0.172713 10 6 0 -0.707043 -1.389420 -0.254379 11 6 0 -0.492967 1.643475 -0.003452 12 1 0 2.054456 2.399840 0.239239 13 1 0 4.097604 0.997441 0.292289 14 1 0 -0.291907 2.598286 -0.532930 15 8 0 -2.584958 -0.236670 1.195281 16 8 0 -1.584625 1.103310 -0.749952 17 16 0 -2.216899 -0.363756 -0.218531 18 1 0 -0.836977 1.864896 1.029839 19 1 0 -0.717785 -1.947099 -1.213134 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2678677 0.7098170 0.5888919 ********************************************************************** 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 -- -1.16458 -1.10545 -1.06694 -1.00373 -0.98153 Alpha occ. eigenvalues -- -0.91883 -0.86338 -0.81009 -0.78618 -0.70912 Alpha occ. eigenvalues -- -0.65108 -0.61793 -0.59452 -0.58674 -0.56952 Alpha occ. eigenvalues -- -0.54445 -0.53781 -0.52709 -0.51726 -0.48877 Alpha occ. eigenvalues -- -0.47381 -0.46763 -0.45239 -0.44758 -0.40921 Alpha occ. eigenvalues -- -0.39721 -0.36028 -0.34966 -0.33045 Alpha virt. eigenvalues -- 0.00207 0.00484 0.01046 0.02648 0.04728 Alpha virt. eigenvalues -- 0.08803 0.11061 0.12388 0.13605 0.16081 Alpha virt. eigenvalues -- 0.16939 0.17338 0.17697 0.17807 0.18345 Alpha virt. eigenvalues -- 0.19285 0.19919 0.20192 0.20623 0.20799 Alpha virt. eigenvalues -- 0.20909 0.21499 0.21890 0.22125 0.22498 Alpha virt. eigenvalues -- 0.22743 0.23262 0.26458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.115414 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.209006 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.893320 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092773 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137428 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.161855 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.798650 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854557 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847591 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.610311 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.025293 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852137 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850238 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843939 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.703300 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.560252 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784163 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850913 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.808858 Mulliken charges: 1 1 C -0.115414 2 C -0.209006 3 C 0.106680 4 C -0.092773 5 C -0.137428 6 C -0.161855 7 H 0.201350 8 H 0.145443 9 H 0.152409 10 C -0.610311 11 C -0.025293 12 H 0.147863 13 H 0.149762 14 H 0.156061 15 O -0.703300 16 O -0.560252 17 S 1.215837 18 H 0.149087 19 H 0.191142 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030029 2 C -0.056597 3 C 0.106680 4 C -0.092773 5 C 0.010434 6 C -0.012093 10 C -0.217820 11 C 0.279855 15 O -0.703300 16 O -0.560252 17 S 1.215837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4224 Y= -1.2022 Z= -2.1650 Tot= 3.4642 N-N= 3.420947337052D+02 E-N=-6.124960269194D+02 KE=-3.438279912617D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C8H8O2S1|AP3714|22-Nov-201 6|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,2.9776645161,-0.9286038153,0.0 610490813|C,1.7031864104,-1.4903916585,0.0459637075|C,0.5524310143,-0. 6753441307,0.0654087929|C,0.7072539854,0.720051782,0.0891419784|C,1.99 75113505,1.2783002893,0.1047248704|C,3.127486962,0.4632510359,0.093010 1741|H,-0.817346103,-2.0850216213,0.9032816227|H,3.8570522965,-1.57069 31051,0.0496832665|H,1.5946088722,-2.5736333618,0.0240266838|C,-0.7683 062624,-1.3673511373,0.0553520319|C,-0.4605783439,1.6672402834,0.11702 91226|H,2.1159055715,2.3614914546,0.126635972|H,4.1217401303,0.9053825 536,0.1074711625|H,-0.2765366378,2.5853768107,-0.4792851096|O,-2.50184 33574,-0.0828978824,1.5725662928|O,-1.6187090452,1.1189161409,-0.51450 311|S,-2.2451694315,-0.2978646019,0.1448441528|H,-0.7197512262,1.95481 94828,1.1587535014|H,-0.8654657017,-1.9761605188,-0.8667341941||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.0778889|RMSD=4.987e-009|RMSF=1.068e -005|Dipole=0.8737661,-0.5464095,-0.8919196|PG=C01 [X(C8H8O2S1)]||@ WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 14:37:51 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\DA_exo_opt2_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.9776645161,-0.9286038153,0.0610490813 C,0,1.7031864104,-1.4903916585,0.0459637075 C,0,0.5524310143,-0.6753441307,0.0654087929 C,0,0.7072539854,0.720051782,0.0891419784 C,0,1.9975113505,1.2783002893,0.1047248704 C,0,3.127486962,0.4632510359,0.0930101741 H,0,-0.817346103,-2.0850216213,0.9032816227 H,0,3.8570522965,-1.5706931051,0.0496832665 H,0,1.5946088722,-2.5736333618,0.0240266838 C,0,-0.7683062624,-1.3673511373,0.0553520319 C,0,-0.4605783439,1.6672402834,0.1170291226 H,0,2.1159055715,2.3614914546,0.126635972 H,0,4.1217401303,0.9053825536,0.1074711625 H,0,-0.2765366378,2.5853768107,-0.4792851096 O,0,-2.5018433574,-0.0828978824,1.5725662928 O,0,-1.6187090452,1.1189161409,-0.51450311 S,0,-2.2451694315,-0.2978646019,0.1448441528 H,0,-0.7197512262,1.9548194828,1.1587535014 H,0,-0.8654657017,-1.9761605188,-0.8667341941 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4003 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4103 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4042 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4911 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4059 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5039 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0882 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.112 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.8256 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1092 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1102 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4286 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4665 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.6836 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9374 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0657 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9968 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8881 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5175 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.5936 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.9854 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.0292 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.9852 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.7333 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7228 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 117.539 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.7912 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6403 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5685 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.662 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1264 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.2115 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.4787 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 116.3809 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.7504 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 107.7604 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.0101 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 106.9435 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.4691 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 112.3084 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 111.1893 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 102.3792 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.1566 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 108.9444 calculate D2E/DX2 analytically ! ! A31 A(11,16,17) 116.8421 calculate D2E/DX2 analytically ! ! A32 A(10,17,15) 105.9735 calculate D2E/DX2 analytically ! ! A33 A(10,17,16) 99.9489 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 108.848 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.14 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8233 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.7584 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0751 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2275 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.8415 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.874 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.057 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5263 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -179.6411 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.7906 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 0.042 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.5449 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.726 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.6349 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.4539 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 55.303 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 177.7554 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -60.6625 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -124.8736 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -2.4213 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 119.1609 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1867 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.7885 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 179.4097 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -0.5655 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -143.4423 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -28.579 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 93.7932 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 37.3597 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 152.223 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -85.4049 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.2044 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.8647 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.8204 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1105 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) -87.2154 calculate D2E/DX2 analytically ! ! D38 D(3,10,17,16) 25.8246 calculate D2E/DX2 analytically ! ! D39 D(7,10,17,15) 36.1319 calculate D2E/DX2 analytically ! ! D40 D(7,10,17,16) 149.1719 calculate D2E/DX2 analytically ! ! D41 D(19,10,17,15) 149.7308 calculate D2E/DX2 analytically ! ! D42 D(19,10,17,16) -97.2292 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,17) 60.6025 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,17) -178.5341 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,17) -63.0324 calculate D2E/DX2 analytically ! ! D46 D(11,16,17,10) -56.324 calculate D2E/DX2 analytically ! ! D47 D(11,16,17,15) 54.4757 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.977665 -0.928604 0.061049 2 6 0 1.703186 -1.490392 0.045964 3 6 0 0.552431 -0.675344 0.065409 4 6 0 0.707254 0.720052 0.089142 5 6 0 1.997511 1.278300 0.104725 6 6 0 3.127487 0.463251 0.093010 7 1 0 -0.817346 -2.085022 0.903282 8 1 0 3.857052 -1.570693 0.049683 9 1 0 1.594609 -2.573633 0.024027 10 6 0 -0.768306 -1.367351 0.055352 11 6 0 -0.460578 1.667240 0.117029 12 1 0 2.115906 2.361491 0.126636 13 1 0 4.121740 0.905383 0.107471 14 1 0 -0.276537 2.585377 -0.479285 15 8 0 -2.501843 -0.082898 1.572566 16 8 0 -1.618709 1.118916 -0.514503 17 16 0 -2.245169 -0.297865 0.144844 18 1 0 -0.719751 1.954819 1.158754 19 1 0 -0.865466 -1.976161 -0.866734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392885 0.000000 3 C 2.438425 1.410290 0.000000 4 C 2.805997 2.424831 1.404159 0.000000 5 C 2.415167 2.784912 2.430335 1.405933 0.000000 6 C 1.400260 2.418174 2.815684 2.433822 1.393301 7 H 4.055708 2.727941 2.136706 3.294794 4.457920 8 H 1.088913 2.155365 3.423802 3.894907 3.402600 9 H 2.149497 1.088891 2.165952 3.411744 3.873788 10 C 3.771582 2.474571 1.491081 2.556496 3.827748 11 C 4.308486 3.828520 2.552754 1.503920 2.488701 12 H 3.401714 3.874771 3.416222 2.163338 1.089863 13 H 2.162075 3.404838 3.903900 3.419561 2.156716 14 H 4.819735 4.561478 3.408252 2.184122 2.687157 15 O 5.746730 4.689758 3.457037 3.625408 4.924593 16 O 5.064607 4.261174 2.875677 2.435895 3.672315 17 S 5.261449 4.125701 2.824070 3.123469 4.526173 18 H 4.815596 4.356421 3.119553 2.169116 2.992018 19 H 4.089964 2.768928 2.138094 3.264461 4.442059 6 7 8 9 10 6 C 0.000000 7 H 4.765705 0.000000 8 H 2.161266 4.779452 0.000000 9 H 3.402520 2.613304 2.474914 0.000000 10 C 4.304617 1.111953 4.629830 2.653199 0.000000 11 C 3.784756 3.850318 5.397285 4.713539 3.050778 12 H 2.151219 5.383180 4.301115 4.963641 4.714661 13 H 1.088223 5.828414 2.490853 4.300803 5.392642 14 H 4.051952 4.900672 5.885515 5.510889 4.018922 15 O 5.846086 2.700736 6.705838 5.038121 2.637596 16 O 4.829632 3.594094 6.126685 4.924464 2.688763 17 S 5.426548 2.409945 6.234281 4.465156 1.825633 18 H 4.261670 4.049087 5.882721 5.210638 3.500953 19 H 4.776558 1.774013 4.827670 2.683728 1.109203 11 12 13 14 15 11 C 0.000000 12 H 2.668398 0.000000 13 H 4.645230 2.478708 0.000000 14 H 1.110152 2.478113 4.744629 0.000000 15 O 3.057505 5.421195 6.855294 4.035068 0.000000 16 O 1.428551 3.987781 5.777993 1.988259 2.565179 17 S 2.654652 5.107982 6.479717 3.546566 1.466452 18 H 1.111333 3.044930 5.064242 1.810307 2.738501 19 H 3.795536 5.356359 5.841626 4.615688 3.494619 16 17 18 19 16 O 0.000000 17 S 1.683585 0.000000 18 H 2.075246 2.903360 0.000000 19 H 3.204831 2.396571 4.424527 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.013854 -0.858798 0.058982 2 6 0 1.760857 -1.450304 -0.083316 3 6 0 0.588658 -0.666511 -0.106452 4 6 0 0.700718 0.728699 0.005333 5 6 0 1.969509 1.317036 0.149128 6 6 0 3.120422 0.532286 0.178386 7 1 0 -0.798024 -2.155089 0.546816 8 1 0 3.909928 -1.477164 0.079086 9 1 0 1.685700 -2.532913 -0.172713 10 6 0 -0.707043 -1.389420 -0.254379 11 6 0 -0.492967 1.643475 -0.003452 12 1 0 2.054456 2.399840 0.239239 13 1 0 4.097604 0.997441 0.292289 14 1 0 -0.291907 2.598286 -0.532930 15 8 0 -2.584958 -0.236670 1.195281 16 8 0 -1.584625 1.103310 -0.749952 17 16 0 -2.216899 -0.363756 -0.218531 18 1 0 -0.836977 1.864896 1.029839 19 1 0 -0.717785 -1.947099 -1.213134 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2678677 0.7098170 0.5888919 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 342.0947337052 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\ap3714\Desktop\3rdyearlab\ex3\DA_exo_opt2_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778888684450E-01 A.U. after 2 cycles NFock= 1 Conv=0.53D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.56D-01 Max=2.76D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.83D-02 Max=4.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=9.66D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=2.98D-03 Max=2.27D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=9.34D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.76D-04 Max=2.75D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.45D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.07D-05 Max=2.30D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.39D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.36D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=8.86D-08 Max=8.22D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 2 RMS=2.42D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.26D-09 Max=3.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 91.73 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 -- -1.16458 -1.10545 -1.06694 -1.00373 -0.98153 Alpha occ. eigenvalues -- -0.91883 -0.86338 -0.81009 -0.78618 -0.70912 Alpha occ. eigenvalues -- -0.65108 -0.61793 -0.59452 -0.58674 -0.56952 Alpha occ. eigenvalues -- -0.54445 -0.53781 -0.52709 -0.51726 -0.48877 Alpha occ. eigenvalues -- -0.47381 -0.46763 -0.45239 -0.44758 -0.40921 Alpha occ. eigenvalues -- -0.39721 -0.36028 -0.34966 -0.33045 Alpha virt. eigenvalues -- 0.00207 0.00484 0.01046 0.02648 0.04728 Alpha virt. eigenvalues -- 0.08803 0.11061 0.12388 0.13605 0.16081 Alpha virt. eigenvalues -- 0.16939 0.17338 0.17697 0.17807 0.18345 Alpha virt. eigenvalues -- 0.19285 0.19919 0.20192 0.20623 0.20799 Alpha virt. eigenvalues -- 0.20909 0.21499 0.21890 0.22125 0.22498 Alpha virt. eigenvalues -- 0.22743 0.23262 0.26458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.115414 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.209007 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.893320 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092774 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137428 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.161855 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.798650 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854557 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847591 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.610311 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.025293 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852137 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850238 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843939 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.703300 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.560252 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784163 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850913 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.808858 Mulliken charges: 1 1 C -0.115414 2 C -0.209007 3 C 0.106680 4 C -0.092774 5 C -0.137428 6 C -0.161855 7 H 0.201350 8 H 0.145443 9 H 0.152409 10 C -0.610311 11 C -0.025293 12 H 0.147863 13 H 0.149762 14 H 0.156061 15 O -0.703300 16 O -0.560252 17 S 1.215837 18 H 0.149087 19 H 0.191142 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030029 2 C -0.056597 3 C 0.106680 4 C -0.092774 5 C 0.010434 6 C -0.012093 10 C -0.217820 11 C 0.279855 15 O -0.703300 16 O -0.560252 17 S 1.215837 APT charges: 1 1 C -0.127341 2 C -0.256063 3 C 0.201285 4 C -0.126033 5 C -0.113847 6 C -0.251969 7 H 0.218467 8 H 0.180929 9 H 0.180096 10 C -0.833149 11 C 0.086106 12 H 0.170954 13 H 0.190294 14 H 0.134252 15 O -0.800922 16 O -0.771560 17 S 1.597205 18 H 0.117542 19 H 0.203755 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053588 2 C -0.075967 3 C 0.201285 4 C -0.126033 5 C 0.057107 6 C -0.061675 10 C -0.410927 11 C 0.337900 15 O -0.800922 16 O -0.771560 17 S 1.597205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4224 Y= -1.2022 Z= -2.1650 Tot= 3.4642 N-N= 3.420947337052D+02 E-N=-6.124960269344D+02 KE=-3.438279912603D+01 Exact polarizability: 127.362 -0.111 102.710 -3.436 0.734 45.133 Approx polarizability: 93.110 1.636 94.155 -3.101 0.757 39.369 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 --- -26.9825 -1.8236 -0.2870 -0.1002 0.1451 1.2937 Low frequencies --- 1.6598 100.7208 147.3307 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 238.6512521 31.8649580 77.3530059 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 -- -26.9790 100.7208 147.3307 Red. masses -- 4.0557 4.8904 3.2556 Frc consts -- 0.0017 0.0292 0.0416 IR Inten -- 7.0668 7.4430 9.5174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.13 0.00 -0.04 0.16 -0.02 0.02 0.02 2 6 -0.03 -0.01 0.02 -0.02 -0.01 0.22 -0.02 -0.02 0.12 3 6 -0.02 0.00 -0.09 0.01 0.02 0.03 -0.02 -0.03 0.07 4 6 -0.03 0.00 -0.08 0.04 0.03 -0.09 -0.04 -0.03 0.07 5 6 -0.03 -0.01 0.03 0.07 0.01 -0.23 -0.05 0.01 -0.07 6 6 -0.04 -0.01 0.13 0.04 -0.01 -0.13 -0.03 0.03 -0.13 7 1 0.01 -0.21 -0.47 -0.03 -0.06 -0.22 -0.06 -0.15 -0.22 8 1 -0.04 -0.02 0.21 -0.03 -0.07 0.32 -0.01 0.03 0.05 9 1 -0.03 -0.01 0.02 -0.06 -0.03 0.40 0.00 -0.03 0.22 10 6 -0.01 0.01 -0.25 0.01 0.05 -0.10 -0.01 -0.03 -0.10 11 6 -0.01 0.03 -0.16 0.06 0.05 0.03 -0.09 -0.08 0.21 12 1 -0.03 -0.01 0.05 0.10 0.03 -0.41 -0.06 0.01 -0.14 13 1 -0.05 -0.02 0.22 0.06 -0.02 -0.24 -0.03 0.06 -0.28 14 1 0.01 -0.04 -0.28 0.02 0.05 0.02 -0.12 0.08 0.51 15 8 0.25 0.00 0.14 -0.09 -0.26 -0.03 0.16 0.15 -0.02 16 8 -0.07 -0.01 -0.04 -0.06 0.11 0.17 0.05 -0.01 -0.05 17 16 -0.01 0.00 0.07 -0.01 0.03 -0.03 0.01 -0.01 -0.05 18 1 0.04 0.16 -0.17 0.19 0.05 0.08 -0.20 -0.40 0.25 19 1 -0.02 0.29 -0.42 0.05 0.19 -0.19 0.06 0.12 -0.19 4 5 6 A A A Frequencies -- 225.3154 254.9521 303.2943 Red. masses -- 2.8765 4.2275 5.7757 Frc consts -- 0.0860 0.1619 0.3130 IR Inten -- 5.9748 4.6526 13.7871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.16 -0.08 -0.03 -0.01 0.10 0.08 -0.03 2 6 -0.03 0.00 0.14 -0.08 -0.01 0.01 0.16 -0.08 0.06 3 6 -0.03 0.01 0.17 -0.06 0.00 0.02 0.06 -0.21 0.00 4 6 -0.02 0.01 0.16 -0.08 0.01 0.01 -0.07 -0.20 -0.03 5 6 -0.01 -0.01 0.15 -0.07 -0.01 0.00 -0.14 -0.07 0.05 6 6 0.01 0.00 -0.14 -0.08 -0.03 0.00 -0.04 0.09 -0.02 7 1 -0.07 -0.15 -0.22 -0.08 0.27 0.50 -0.08 -0.12 -0.05 8 1 0.00 0.01 -0.38 -0.08 -0.03 -0.01 0.18 0.19 -0.09 9 1 -0.06 -0.01 0.24 -0.10 -0.01 0.01 0.28 -0.09 0.14 10 6 0.00 0.01 -0.05 -0.02 -0.06 0.17 0.02 -0.12 -0.03 11 6 0.02 0.06 -0.10 -0.02 0.08 -0.01 0.06 -0.03 -0.07 12 1 0.00 -0.02 0.28 -0.05 -0.01 0.00 -0.28 -0.06 0.12 13 1 0.03 0.00 -0.34 -0.08 -0.03 0.01 -0.10 0.21 -0.04 14 1 0.12 -0.08 -0.33 0.03 0.06 -0.02 0.21 -0.16 -0.26 15 8 0.00 -0.07 0.00 0.28 -0.17 -0.01 -0.02 0.18 -0.07 16 8 0.03 -0.02 -0.05 -0.04 0.11 0.00 -0.21 0.19 0.20 17 16 0.01 0.01 0.00 0.08 0.05 -0.10 0.05 0.02 -0.03 18 1 -0.03 0.33 -0.18 -0.02 0.12 -0.01 0.26 0.23 -0.05 19 1 0.09 0.21 -0.17 0.00 -0.48 0.42 -0.03 -0.10 -0.04 7 8 9 A A A Frequencies -- 341.3141 378.5417 421.7782 Red. masses -- 7.4649 4.3960 3.3085 Frc consts -- 0.5124 0.3711 0.3468 IR Inten -- 27.5516 11.4372 25.8602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.14 -0.02 0.11 -0.03 -0.07 0.07 -0.01 0.01 2 6 -0.14 0.04 0.00 0.06 0.01 0.14 0.06 0.02 -0.12 3 6 -0.02 0.20 0.01 0.08 0.05 -0.05 0.02 -0.01 0.25 4 6 0.00 0.20 0.01 0.09 0.04 -0.11 0.00 -0.01 0.18 5 6 0.09 0.01 0.02 0.11 -0.03 0.14 0.05 -0.02 -0.15 6 6 0.00 -0.15 -0.01 0.12 -0.04 -0.01 0.05 -0.02 0.09 7 1 0.25 -0.07 -0.06 0.00 0.32 0.22 -0.13 -0.05 -0.10 8 1 -0.15 -0.23 -0.04 0.10 -0.05 -0.19 0.06 -0.02 -0.05 9 1 -0.31 0.05 0.00 0.01 -0.01 0.39 0.08 0.05 -0.51 10 6 0.12 0.00 -0.02 0.00 0.13 0.04 -0.01 0.05 0.02 11 6 -0.07 0.14 0.01 -0.06 -0.12 -0.02 -0.02 -0.02 -0.02 12 1 0.26 0.00 0.05 0.12 -0.05 0.40 0.09 0.02 -0.56 13 1 0.05 -0.25 -0.02 0.13 -0.04 -0.02 0.04 -0.01 0.19 14 1 -0.19 0.06 -0.18 -0.18 -0.01 0.14 0.05 -0.12 -0.19 15 8 0.02 0.23 -0.11 0.11 0.00 0.02 0.08 0.00 -0.01 16 8 -0.16 0.01 0.21 -0.18 0.02 -0.01 -0.08 0.00 0.01 17 16 0.11 -0.23 -0.04 -0.16 -0.01 -0.06 -0.09 0.00 -0.05 18 1 0.03 0.27 0.01 -0.02 -0.35 0.05 -0.06 0.16 -0.08 19 1 0.25 0.02 -0.04 0.01 -0.07 0.16 0.14 0.20 -0.06 10 11 12 A A A Frequencies -- 437.6490 456.5335 568.5215 Red. masses -- 4.4876 3.0056 6.3692 Frc consts -- 0.5064 0.3691 1.2129 IR Inten -- 19.8721 2.0044 3.0404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 0.12 0.06 -0.07 0.19 0.21 0.02 -0.01 2 6 -0.05 0.07 -0.04 0.07 -0.01 -0.10 0.02 0.32 0.05 3 6 -0.10 -0.01 -0.11 0.08 0.02 -0.08 -0.19 0.01 -0.05 4 6 0.08 -0.04 0.08 -0.06 0.01 0.15 -0.14 0.02 0.00 5 6 0.05 0.04 0.06 -0.02 -0.05 0.08 0.04 -0.29 -0.04 6 6 0.08 0.10 -0.10 0.01 -0.04 -0.18 0.26 -0.03 0.04 7 1 -0.07 0.11 0.16 0.10 0.14 0.09 -0.06 -0.23 -0.04 8 1 -0.11 0.03 0.34 0.04 -0.08 0.56 0.06 -0.19 -0.07 9 1 0.03 0.07 -0.06 0.04 0.00 -0.27 0.05 0.29 0.13 10 6 -0.12 -0.07 -0.03 0.06 0.06 0.00 -0.10 -0.24 -0.04 11 6 0.16 0.01 0.01 -0.09 0.01 -0.01 -0.09 0.16 0.04 12 1 -0.03 0.04 0.13 0.01 -0.06 0.15 0.05 -0.28 -0.06 13 1 0.11 0.08 -0.33 0.02 0.03 -0.55 0.16 0.14 0.10 14 1 0.16 -0.17 -0.32 0.01 -0.04 -0.07 -0.06 0.18 0.11 15 8 0.09 0.05 -0.02 -0.03 -0.01 0.01 -0.03 -0.01 0.02 16 8 0.12 -0.11 0.17 -0.08 0.03 -0.07 0.01 0.06 -0.07 17 16 -0.13 -0.04 -0.07 0.02 0.02 0.02 0.00 -0.01 0.02 18 1 0.23 0.32 -0.04 -0.20 0.12 -0.07 -0.17 0.11 0.01 19 1 -0.12 -0.29 0.11 -0.02 -0.03 0.06 -0.13 -0.26 -0.01 13 14 15 A A A Frequencies -- 594.2834 658.8694 663.9079 Red. masses -- 4.3207 3.2328 9.8599 Frc consts -- 0.8991 0.8269 2.5606 IR Inten -- 24.2535 11.0032 91.5177 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.09 -0.07 -0.07 0.04 -0.07 0.01 -0.02 0.00 2 6 0.11 -0.04 0.08 -0.05 -0.03 0.08 0.06 -0.10 -0.01 3 6 0.12 0.03 -0.14 0.00 0.01 -0.21 0.06 -0.02 0.01 4 6 -0.14 0.04 0.06 0.04 -0.04 0.26 0.00 -0.02 -0.02 5 6 -0.13 -0.05 -0.09 0.07 0.05 -0.07 -0.04 0.04 0.00 6 6 -0.14 -0.08 0.05 0.05 0.03 0.08 -0.09 0.01 -0.01 7 1 0.12 0.27 0.14 0.11 0.23 0.18 0.13 -0.02 0.03 8 1 0.22 0.03 -0.16 -0.07 0.03 -0.23 0.09 0.09 0.02 9 1 0.02 -0.06 0.34 -0.04 -0.05 0.34 0.07 -0.09 -0.02 10 6 0.07 0.09 -0.04 0.00 0.00 -0.09 0.01 0.01 0.03 11 6 -0.05 0.17 0.08 -0.01 -0.09 0.01 0.15 0.22 0.02 12 1 -0.04 -0.05 -0.20 0.07 0.08 -0.47 -0.04 0.04 0.02 13 1 -0.22 0.05 0.23 0.09 -0.07 0.14 -0.09 0.02 -0.02 14 1 -0.06 0.01 -0.23 0.21 -0.19 -0.10 0.45 0.32 0.31 15 8 0.02 0.02 0.00 -0.03 0.00 0.02 0.00 -0.01 0.07 16 8 0.13 -0.14 0.09 -0.07 0.07 -0.07 0.19 0.45 -0.19 17 16 -0.07 0.02 -0.03 0.03 -0.02 0.03 -0.18 -0.28 0.04 18 1 -0.07 0.46 -0.01 -0.16 0.12 -0.09 0.15 0.09 0.04 19 1 0.01 -0.08 0.08 -0.15 -0.31 0.11 0.08 0.02 0.01 16 17 18 A A A Frequencies -- 741.7908 792.0275 831.0983 Red. masses -- 5.6899 1.2364 5.2140 Frc consts -- 1.8447 0.4570 2.1219 IR Inten -- 27.3309 39.8927 9.0304 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.02 -0.01 0.06 0.21 -0.16 -0.03 2 6 -0.03 0.06 0.00 0.00 0.02 0.05 0.02 0.30 0.01 3 6 -0.05 -0.02 -0.03 -0.01 0.01 0.00 -0.10 0.09 0.00 4 6 -0.07 -0.11 -0.02 0.00 0.00 -0.03 0.04 -0.02 0.06 5 6 -0.08 -0.20 -0.03 -0.02 -0.01 0.05 -0.07 0.13 0.00 6 6 0.07 0.04 0.00 -0.03 -0.01 0.05 -0.26 -0.12 -0.05 7 1 -0.20 0.35 0.04 0.00 0.17 0.10 -0.02 -0.01 0.00 8 1 -0.05 -0.01 0.06 0.06 0.03 -0.53 0.16 -0.17 0.23 9 1 0.01 0.05 0.09 0.02 0.06 -0.42 -0.22 0.28 0.18 10 6 -0.22 0.46 0.07 -0.01 0.02 -0.06 -0.06 -0.01 -0.01 11 6 0.03 -0.05 0.01 0.02 0.00 -0.03 0.14 -0.24 -0.06 12 1 -0.21 -0.18 0.02 0.02 0.02 -0.35 0.03 0.11 0.02 13 1 -0.01 0.17 0.08 0.01 0.06 -0.54 -0.31 -0.01 0.17 14 1 0.14 -0.10 -0.05 -0.05 0.06 0.07 0.27 -0.22 -0.01 15 8 0.03 -0.01 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.04 -0.01 0.02 0.01 -0.01 0.01 0.01 0.06 0.01 17 16 0.11 -0.11 0.00 0.01 -0.01 0.01 0.02 -0.01 0.01 18 1 0.06 0.03 0.00 0.07 -0.12 0.03 0.20 -0.23 -0.01 19 1 -0.27 0.47 -0.01 -0.02 -0.17 0.07 -0.02 -0.04 0.01 19 20 21 A A A Frequencies -- 859.5075 875.2658 899.8043 Red. masses -- 1.6823 3.5237 1.4141 Frc consts -- 0.7323 1.5905 0.6746 IR Inten -- 63.8914 14.3532 12.4372 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.13 0.04 0.00 0.00 0.02 -0.07 2 6 0.01 0.00 -0.03 -0.08 0.10 -0.01 0.00 0.00 -0.09 3 6 0.01 -0.01 -0.11 0.01 0.11 -0.02 0.00 -0.01 0.06 4 6 0.01 0.01 0.02 -0.08 -0.07 -0.02 0.00 0.01 -0.01 5 6 0.01 0.03 0.05 -0.07 -0.20 -0.01 -0.02 -0.03 0.10 6 6 -0.01 -0.01 0.05 0.02 0.03 0.03 0.00 0.00 0.03 7 1 0.09 -0.43 -0.25 0.46 -0.07 -0.02 -0.10 0.14 0.07 8 1 0.04 0.02 -0.14 -0.20 -0.07 -0.08 -0.04 -0.03 0.44 9 1 0.00 -0.03 0.26 -0.18 0.09 0.09 -0.02 -0.05 0.52 10 6 -0.05 -0.03 0.18 0.29 0.01 0.07 0.01 0.01 -0.06 11 6 -0.01 0.01 0.00 0.07 -0.13 0.01 0.02 0.03 -0.05 12 1 0.07 0.06 -0.35 -0.21 -0.16 -0.12 0.03 0.03 -0.54 13 1 0.03 0.01 -0.38 -0.01 0.09 -0.14 0.01 0.04 -0.19 14 1 -0.02 0.01 0.00 0.24 -0.19 -0.07 -0.12 0.14 0.13 15 8 0.03 -0.01 -0.04 0.01 0.00 0.00 -0.01 0.00 0.02 16 8 -0.01 0.00 0.00 0.03 0.03 0.00 0.00 -0.01 0.01 17 16 -0.01 0.01 -0.01 -0.06 0.03 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 0.00 0.14 -0.02 0.01 0.06 -0.18 0.03 19 1 -0.23 0.48 -0.17 0.42 0.21 -0.05 0.12 -0.16 0.05 22 23 24 A A A Frequencies -- 947.6386 973.7164 985.0061 Red. masses -- 1.5868 1.7443 1.7307 Frc consts -- 0.8396 0.9744 0.9894 IR Inten -- 4.3879 9.5106 0.7013 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.04 0.01 0.00 -0.11 0.01 0.02 -0.13 2 6 0.01 0.01 -0.11 0.00 0.00 0.09 -0.01 -0.01 0.07 3 6 -0.01 0.00 0.06 -0.01 0.01 0.00 0.00 0.00 -0.02 4 6 0.01 0.00 -0.06 0.01 0.00 -0.12 0.00 0.00 0.06 5 6 0.02 0.03 -0.07 0.01 0.02 0.09 0.00 0.00 -0.11 6 6 -0.01 -0.01 0.10 0.00 0.00 0.01 -0.01 -0.01 0.15 7 1 -0.16 0.07 0.03 0.00 -0.01 0.00 0.06 -0.01 0.00 8 1 0.02 0.01 -0.21 -0.03 -0.05 0.48 -0.04 -0.04 0.52 9 1 -0.04 -0.03 0.48 0.01 0.04 -0.40 0.03 0.02 -0.26 10 6 -0.01 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 0.01 11 6 -0.04 -0.04 0.09 -0.07 -0.05 0.12 0.03 0.02 -0.05 12 1 -0.01 0.00 0.35 0.05 0.05 -0.37 -0.04 -0.04 0.44 13 1 0.06 0.01 -0.50 0.04 -0.04 -0.07 0.03 0.06 -0.57 14 1 0.15 -0.22 -0.22 0.17 -0.29 -0.30 -0.06 0.12 0.13 15 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 16 8 0.01 0.02 -0.03 0.01 0.02 -0.03 -0.01 -0.01 0.01 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.08 0.32 -0.03 -0.06 0.42 -0.03 0.01 -0.18 0.01 19 1 0.13 -0.10 0.03 -0.03 0.00 0.00 -0.05 0.02 -0.01 25 26 27 A A A Frequencies -- 1061.3566 1069.6667 1105.2696 Red. masses -- 5.3242 3.8134 1.3029 Frc consts -- 3.5337 2.5707 0.9378 IR Inten -- 231.6542 10.2910 33.5995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.05 0.19 0.02 0.00 0.00 0.00 2 6 0.02 -0.01 0.04 -0.18 0.05 0.00 0.00 0.00 -0.02 3 6 -0.01 0.03 -0.10 0.13 -0.17 -0.02 0.00 -0.01 0.08 4 6 -0.01 -0.03 0.02 0.12 0.16 0.03 0.01 0.00 -0.01 5 6 0.02 -0.01 0.00 -0.18 -0.01 -0.02 0.00 -0.01 0.00 6 6 -0.02 0.03 0.00 0.04 -0.19 -0.01 0.00 0.00 0.00 7 1 -0.47 -0.14 -0.14 -0.21 -0.01 -0.02 0.68 0.00 0.07 8 1 0.05 0.05 0.01 -0.29 -0.30 -0.05 0.00 0.00 0.01 9 1 -0.04 0.01 -0.14 0.39 0.01 0.01 0.01 -0.01 0.08 10 6 -0.02 0.00 0.07 0.04 0.00 0.01 0.01 0.00 -0.03 11 6 0.07 0.05 0.02 -0.03 -0.07 -0.01 0.02 0.01 0.02 12 1 -0.07 0.00 -0.04 0.42 -0.06 0.04 0.01 -0.01 0.02 13 1 0.01 -0.01 0.00 -0.19 0.27 0.01 -0.01 0.01 0.00 14 1 0.00 0.04 0.01 -0.19 -0.08 -0.17 -0.02 -0.01 -0.04 15 8 -0.11 0.04 0.40 -0.01 0.00 0.05 -0.02 0.01 0.08 16 8 -0.05 -0.03 -0.02 0.04 0.05 0.01 -0.02 -0.01 -0.01 17 16 0.06 -0.02 -0.20 0.00 -0.01 -0.02 0.01 0.00 -0.05 18 1 0.00 -0.07 0.02 0.05 0.08 -0.01 0.04 0.01 0.02 19 1 0.65 0.16 -0.08 -0.03 0.01 -0.01 -0.70 -0.01 0.00 28 29 30 A A A Frequencies -- 1111.2565 1147.9111 1155.8112 Red. masses -- 4.9233 1.2321 1.3351 Frc consts -- 3.5821 0.9566 1.0509 IR Inten -- 32.0064 8.7005 8.4996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 -0.02 0.03 0.00 -0.07 0.06 0.00 2 6 -0.03 0.09 0.01 0.01 -0.01 0.00 0.05 0.03 0.01 3 6 -0.02 -0.09 -0.01 0.01 0.02 0.01 -0.03 0.02 0.00 4 6 0.08 -0.05 -0.04 -0.02 0.04 -0.03 -0.02 0.01 0.01 5 6 -0.02 0.00 0.01 0.01 -0.03 0.00 0.04 -0.07 0.00 6 6 -0.07 -0.07 -0.01 -0.02 -0.01 0.00 -0.08 -0.04 -0.01 7 1 -0.12 0.09 0.03 0.07 -0.03 -0.02 0.02 -0.04 -0.03 8 1 -0.10 -0.07 -0.02 0.10 0.20 0.02 0.25 0.51 0.06 9 1 0.25 0.06 0.00 0.09 -0.01 0.00 0.37 0.01 0.03 10 6 0.07 0.04 0.00 -0.03 -0.01 0.00 -0.01 0.01 0.00 11 6 0.29 0.21 0.20 -0.02 -0.04 -0.06 0.00 -0.02 0.02 12 1 0.17 -0.01 -0.03 0.27 -0.05 0.00 0.44 -0.11 0.04 13 1 -0.08 -0.04 -0.01 -0.02 -0.01 -0.01 0.08 -0.35 -0.02 14 1 0.59 0.10 0.27 0.53 0.02 0.26 -0.19 -0.04 -0.12 15 8 0.01 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 -0.24 -0.16 -0.13 0.03 0.00 0.07 0.00 0.01 -0.02 17 16 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.31 0.10 -0.04 -0.65 -0.03 -0.25 0.30 -0.01 0.11 19 1 0.07 0.03 0.00 -0.01 -0.03 0.01 0.05 -0.04 0.03 31 32 33 A A A Frequencies -- 1159.2863 1206.9393 1231.1856 Red. masses -- 1.4575 1.1231 1.1542 Frc consts -- 1.1541 0.9639 1.0308 IR Inten -- 14.9541 44.4207 46.5377 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.01 0.01 0.00 0.00 -0.03 0.00 2 6 -0.03 -0.09 -0.01 0.00 0.02 0.00 0.01 -0.02 0.00 3 6 0.01 0.07 0.00 0.03 0.00 0.00 -0.07 0.00 -0.01 4 6 0.02 0.08 0.01 -0.01 0.00 0.00 0.01 -0.03 0.00 5 6 -0.01 -0.07 -0.01 0.00 -0.01 0.00 0.04 0.01 0.00 6 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 7 1 -0.07 -0.07 -0.05 -0.35 0.42 0.40 0.36 0.26 0.31 8 1 0.25 0.32 0.04 0.08 0.14 0.02 -0.10 -0.17 -0.02 9 1 -0.41 -0.05 -0.04 -0.26 0.03 -0.01 0.37 -0.05 0.03 10 6 -0.04 -0.03 0.00 0.04 -0.08 -0.01 -0.05 -0.03 -0.01 11 6 0.07 -0.02 0.04 0.00 -0.01 0.00 -0.03 0.01 0.00 12 1 0.21 -0.07 0.01 0.06 -0.01 0.00 0.23 0.00 0.02 13 1 -0.29 0.66 0.03 0.07 -0.14 -0.01 -0.19 0.38 0.02 14 1 0.01 -0.07 -0.08 0.01 0.01 0.03 -0.05 0.02 0.02 15 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 18 1 0.13 -0.02 0.05 0.00 0.02 -0.01 0.03 0.04 0.00 19 1 -0.03 -0.08 0.03 -0.29 0.48 -0.31 0.36 0.31 -0.21 34 35 36 A A A Frequencies -- 1245.0067 1251.3103 1272.6772 Red. masses -- 1.2901 1.1127 1.5540 Frc consts -- 1.1782 1.0265 1.4830 IR Inten -- 8.2454 12.7775 53.5081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.01 0.00 0.00 -0.05 -0.04 -0.01 2 6 0.08 0.00 0.01 0.02 0.00 0.00 0.02 0.04 0.00 3 6 0.04 0.05 0.01 0.00 0.00 0.00 -0.06 -0.01 0.00 4 6 -0.09 0.01 0.00 -0.02 -0.01 0.00 0.07 -0.07 -0.01 5 6 0.02 0.00 0.00 0.01 0.00 0.00 0.09 -0.03 0.01 6 6 -0.02 0.05 0.00 -0.01 0.01 0.00 -0.06 0.00 0.00 7 1 -0.31 -0.06 -0.09 -0.07 -0.04 -0.06 -0.33 -0.04 -0.10 8 1 -0.34 -0.45 -0.06 -0.06 -0.07 -0.01 0.00 0.04 0.00 9 1 0.13 -0.01 0.01 -0.02 0.01 0.00 0.16 0.03 0.01 10 6 0.01 -0.01 0.00 0.01 0.01 0.00 0.11 0.03 0.01 11 6 -0.01 0.00 -0.01 0.03 -0.08 -0.02 0.00 0.02 0.00 12 1 0.46 -0.03 0.04 0.12 -0.01 0.01 -0.01 -0.02 -0.01 13 1 -0.05 0.12 0.01 -0.02 0.05 0.00 -0.23 0.37 0.01 14 1 0.28 -0.08 -0.04 -0.23 0.30 0.55 -0.47 0.01 -0.21 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.03 0.03 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 18 1 0.24 -0.19 0.12 0.13 0.68 -0.14 -0.47 -0.05 -0.14 19 1 -0.29 -0.07 0.05 -0.07 -0.05 0.04 -0.32 -0.06 0.06 37 38 39 A A A Frequencies -- 1281.5103 1301.5697 1348.2637 Red. masses -- 1.8476 1.3320 4.2456 Frc consts -- 1.7877 1.3295 4.5471 IR Inten -- 21.3897 20.9123 3.3471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 0.00 2 6 0.03 -0.05 0.00 -0.05 0.00 0.00 0.14 0.11 0.02 3 6 0.04 0.13 0.01 -0.04 0.02 0.00 0.24 0.05 0.02 4 6 -0.04 0.14 0.00 0.05 0.01 0.01 0.21 -0.05 0.01 5 6 -0.01 -0.05 0.00 0.04 0.00 0.00 0.11 -0.15 0.00 6 6 0.00 -0.01 0.00 0.01 -0.04 0.00 -0.17 -0.07 -0.02 7 1 -0.14 0.05 0.06 -0.20 0.00 -0.03 0.13 -0.03 0.02 8 1 -0.08 -0.12 -0.02 0.17 0.22 0.03 -0.32 -0.16 -0.04 9 1 0.63 -0.09 0.04 0.39 -0.03 0.03 -0.43 0.16 -0.02 10 6 -0.07 -0.06 -0.01 0.07 0.01 0.00 -0.18 -0.07 -0.02 11 6 0.13 -0.07 0.03 -0.11 0.02 -0.03 -0.12 0.06 -0.01 12 1 -0.60 0.01 -0.05 -0.38 0.04 -0.03 -0.45 -0.10 -0.04 13 1 0.02 -0.07 0.00 -0.11 0.21 0.01 -0.25 0.13 -0.01 14 1 -0.18 -0.05 -0.09 0.48 0.02 0.22 0.11 0.05 0.09 15 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.02 0.01 -0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 17 16 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.19 0.00 -0.08 0.40 0.06 0.12 0.08 0.10 0.02 19 1 -0.11 0.06 -0.06 -0.19 0.00 0.01 0.12 -0.03 -0.02 40 41 42 A A A Frequencies -- 1477.2607 1535.3864 1644.2560 Red. masses -- 4.6907 4.9118 10.4537 Frc consts -- 6.0312 6.8223 16.6518 IR Inten -- 19.1340 36.3476 1.0042 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.13 0.03 -0.01 0.23 0.02 -0.12 0.15 0.00 2 6 0.01 -0.18 -0.01 0.21 -0.07 0.01 0.31 -0.11 0.01 3 6 -0.24 0.10 -0.01 -0.22 -0.16 -0.03 -0.17 0.42 0.02 4 6 0.26 0.06 0.02 -0.18 0.18 0.00 0.14 -0.28 -0.01 5 6 -0.05 -0.17 -0.02 0.20 0.05 0.02 -0.39 0.18 -0.02 6 6 -0.18 0.15 0.00 -0.03 -0.23 -0.02 0.28 -0.38 -0.01 7 1 -0.09 0.02 0.01 0.09 0.02 0.03 -0.15 0.00 -0.02 8 1 -0.23 -0.48 -0.06 -0.21 -0.12 -0.03 -0.06 0.09 0.00 9 1 -0.09 -0.14 -0.02 -0.50 -0.01 -0.04 -0.03 -0.02 0.00 10 6 0.08 0.01 0.01 0.07 0.05 0.01 -0.01 -0.03 0.00 11 6 -0.07 0.01 -0.01 0.04 -0.05 -0.01 -0.02 0.04 0.00 12 1 0.06 -0.15 -0.01 -0.47 0.09 -0.03 0.19 0.06 0.02 13 1 0.16 -0.51 -0.03 -0.19 0.17 0.00 -0.01 0.15 0.01 14 1 0.09 0.00 0.05 0.11 -0.05 -0.02 -0.11 0.03 0.03 15 8 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 0.01 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.06 -0.01 0.07 -0.06 0.04 -0.06 0.04 -0.05 19 1 -0.08 0.02 -0.02 0.08 0.03 -0.01 -0.13 0.00 0.01 43 44 45 A A A Frequencies -- 1649.3852 2646.6583 2657.7869 Red. masses -- 10.5825 1.0839 1.0856 Frc consts -- 16.9622 4.4733 4.5182 IR Inten -- 19.5174 50.5516 109.9962 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.35 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.38 -0.13 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.17 0.28 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.26 -0.39 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.31 0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.12 -0.16 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.09 -0.01 -0.05 0.00 -0.01 0.01 0.07 0.54 -0.51 8 1 -0.04 -0.14 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 -0.10 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.08 11 6 0.01 0.03 0.00 -0.03 -0.02 0.08 0.00 0.00 0.00 12 1 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.18 0.03 -0.01 0.09 0.48 -0.22 0.00 0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.01 -0.01 0.25 -0.21 -0.77 0.00 0.00 -0.01 19 1 -0.09 -0.02 0.04 0.00 0.01 0.01 -0.02 -0.36 -0.56 46 47 48 A A A Frequencies -- 2713.6066 2727.1965 2747.5752 Red. masses -- 1.0463 1.0482 1.0696 Frc consts -- 4.5396 4.5933 4.7575 IR Inten -- 67.9777 94.1470 26.2889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 7 1 0.00 0.03 -0.03 -0.06 -0.45 0.48 0.00 0.02 -0.02 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.39 -0.27 0.01 9 1 0.00 0.00 0.00 0.01 0.10 0.01 0.02 0.35 0.03 10 6 0.00 0.00 0.00 0.01 0.06 0.01 0.00 0.00 0.00 11 6 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.06 0.00 0.00 -0.01 0.00 0.05 0.62 0.05 13 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.45 -0.21 -0.05 14 1 0.16 0.72 -0.39 0.01 0.05 -0.03 0.01 0.03 -0.02 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 0.10 0.51 -0.01 0.01 0.03 -0.01 0.00 0.02 19 1 0.00 0.03 0.05 -0.01 -0.36 -0.64 0.00 0.01 0.02 49 50 51 A A A Frequencies -- 2752.1843 2757.7470 2767.1846 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7753 4.8016 4.8689 IR Inten -- 48.7397 202.7347 134.7865 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.02 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 -0.01 7 1 0.00 -0.02 0.02 0.00 0.03 -0.03 0.00 -0.03 0.03 8 1 -0.52 0.36 -0.01 -0.22 0.15 -0.01 0.45 -0.31 0.01 9 1 -0.03 -0.42 -0.03 0.05 0.69 0.06 -0.03 -0.44 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.63 0.05 0.02 0.28 0.02 0.03 0.33 0.03 13 1 -0.09 -0.04 -0.01 0.54 0.25 0.06 0.55 0.26 0.06 14 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.01 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 19 1 0.00 -0.02 -0.03 0.00 0.02 0.04 0.00 -0.02 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 795.787692542.544363064.63930 X 1.00000 -0.00052 0.00226 Y 0.00047 0.99981 0.01969 Z -0.00227 -0.01969 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10884 0.03407 0.02826 Rotational constants (GHZ): 2.26787 0.70982 0.58889 1 imaginary frequencies ignored. Zero-point vibrational energy 355794.0 (Joules/Mol) 85.03681 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 144.91 211.98 324.18 366.82 436.37 (Kelvin) 491.07 544.64 606.84 629.68 656.85 817.97 855.04 947.96 955.21 1067.27 1139.55 1195.76 1236.64 1259.31 1294.62 1363.44 1400.96 1417.20 1527.05 1539.01 1590.23 1598.85 1651.59 1662.95 1667.95 1736.51 1771.40 1791.28 1800.35 1831.10 1843.81 1872.67 1939.85 2125.45 2209.08 2365.71 2373.09 3807.95 3823.96 3904.27 3923.82 3953.14 3959.77 3967.78 3981.36 Zero-point correction= 0.135515 (Hartree/Particle) Thermal correction to Energy= 0.144102 Thermal correction to Enthalpy= 0.145047 Thermal correction to Gibbs Free Energy= 0.101719 Sum of electronic and zero-point Energies= 0.057626 Sum of electronic and thermal Energies= 0.066214 Sum of electronic and thermal Enthalpies= 0.067158 Sum of electronic and thermal Free Energies= 0.023830 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.426 34.556 91.191 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 88.648 28.594 19.720 Vibration 1 0.604 1.949 3.440 Vibration 2 0.617 1.906 2.706 Vibration 3 0.650 1.802 1.916 Vibration 4 0.665 1.754 1.696 Vibration 5 0.695 1.667 1.399 Vibration 6 0.721 1.593 1.206 Vibration 7 0.749 1.516 1.045 Vibration 8 0.784 1.423 0.886 Vibration 9 0.798 1.388 0.834 Vibration 10 0.815 1.346 0.776 Vibration 11 0.925 1.099 0.507 Vibration 12 0.952 1.044 0.460 Q Log10(Q) Ln(Q) Total Bot 0.163229D-46 -46.787202 -107.731515 Total V=0 0.350865D+16 15.545140 35.794007 Vib (Bot) 0.213902D-60 -60.669785 -139.697343 Vib (Bot) 1 0.203731D+01 0.309056 0.711629 Vib (Bot) 2 0.137734D+01 0.139040 0.320151 Vib (Bot) 3 0.875921D+00 -0.057535 -0.132479 Vib (Bot) 4 0.763712D+00 -0.117070 -0.269564 Vib (Bot) 5 0.625870D+00 -0.203516 -0.468613 Vib (Bot) 6 0.543577D+00 -0.264739 -0.609583 Vib (Bot) 7 0.478124D+00 -0.320460 -0.737886 Vib (Bot) 8 0.415741D+00 -0.381177 -0.877693 Vib (Bot) 9 0.395738D+00 -0.402593 -0.927004 Vib (Bot) 10 0.373630D+00 -0.427558 -0.984488 Vib (Bot) 11 0.271107D+00 -0.566859 -1.305242 Vib (Bot) 12 0.252736D+00 -0.597332 -1.375408 Vib (V=0) 0.459787D+02 1.662557 3.828178 Vib (V=0) 1 0.259776D+01 0.414600 0.954651 Vib (V=0) 2 0.196528D+01 0.293425 0.675636 Vib (V=0) 3 0.150858D+01 0.178569 0.411170 Vib (V=0) 4 0.141283D+01 0.150090 0.345594 Vib (V=0) 5 0.130107D+01 0.114301 0.263187 Vib (V=0) 6 0.123856D+01 0.092918 0.213952 Vib (V=0) 7 0.119181D+01 0.076207 0.175474 Vib (V=0) 8 0.115026D+01 0.060797 0.139990 Vib (V=0) 9 0.113766D+01 0.056012 0.128972 Vib (V=0) 10 0.112418D+01 0.050836 0.117053 Vib (V=0) 11 0.106877D+01 0.028884 0.066508 Vib (V=0) 12 0.106025D+01 0.025407 0.058501 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891392D+06 5.950069 13.700540 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000969 -0.000000770 0.000000172 2 6 0.000002633 -0.000001277 0.000005031 3 6 -0.000005305 0.000001295 -0.000007227 4 6 0.000000913 0.000013002 0.000002457 5 6 0.000003527 -0.000001048 0.000004447 6 6 -0.000000354 0.000001223 -0.000000500 7 1 0.000006154 -0.000007351 -0.000000018 8 1 -0.000000018 0.000000029 -0.000000304 9 1 0.000000007 0.000000234 -0.000000639 10 6 0.000007772 -0.000038437 0.000003725 11 6 -0.000027802 -0.000027864 -0.000009224 12 1 0.000000023 -0.000000138 0.000000345 13 1 -0.000000071 -0.000000094 0.000000479 14 1 -0.000003804 -0.000003567 -0.000005078 15 8 -0.000005672 0.000001813 -0.000001509 16 8 0.000003479 0.000022819 0.000017097 17 16 0.000023202 0.000036857 0.000000511 18 1 -0.000000378 -0.000000389 -0.000007384 19 1 -0.000003338 0.000003663 -0.000002381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038437 RMS 0.000010683 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040624 RMS 0.000007583 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 --- -0.00028 0.00397 0.00761 0.01150 0.01231 Eigenvalues --- 0.01753 0.01861 0.02307 0.02663 0.02775 Eigenvalues --- 0.02987 0.03307 0.03639 0.04370 0.04641 Eigenvalues --- 0.05600 0.07821 0.08464 0.08840 0.09077 Eigenvalues --- 0.09173 0.10920 0.11119 0.11196 0.11230 Eigenvalues --- 0.14456 0.15092 0.15390 0.15734 0.15884 Eigenvalues --- 0.16758 0.19719 0.20907 0.24226 0.24992 Eigenvalues --- 0.25139 0.25561 0.26350 0.26493 0.27451 Eigenvalues --- 0.28066 0.28145 0.35818 0.37900 0.40808 Eigenvalues --- 0.48028 0.49699 0.52434 0.53087 0.54054 Eigenvalues --- 0.68846 Eigenvectors required to have negative eigenvalues: D42 D41 D22 D40 D39 1 -0.27595 -0.27583 0.26887 -0.26640 -0.26627 D20 D38 D37 D21 D19 1 0.26089 -0.26029 -0.26017 0.26008 0.24773 Angle between quadratic step and forces= 95.17 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00399195 RMS(Int)= 0.00000967 Iteration 2 RMS(Cart)= 0.00001166 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63217 0.00000 0.00000 -0.00001 -0.00001 2.63217 R2 2.64611 0.00000 0.00000 0.00001 0.00001 2.64612 R3 2.05775 0.00000 0.00000 0.00001 0.00001 2.05775 R4 2.66506 0.00000 0.00000 0.00002 0.00002 2.66508 R5 2.05771 0.00000 0.00000 0.00000 0.00000 2.05770 R6 2.65348 0.00001 0.00000 0.00002 0.00002 2.65350 R7 2.81773 0.00000 0.00000 -0.00005 -0.00005 2.81769 R8 2.65683 0.00000 0.00000 -0.00003 -0.00003 2.65680 R9 2.84200 0.00000 0.00000 -0.00006 -0.00006 2.84194 R10 2.63296 0.00000 0.00000 0.00000 0.00000 2.63296 R11 2.05954 0.00000 0.00000 0.00000 0.00000 2.05954 R12 2.05644 0.00000 0.00000 0.00000 0.00000 2.05644 R13 2.10129 0.00000 0.00000 0.00011 0.00011 2.10140 R14 3.44995 0.00002 0.00000 0.00036 0.00035 3.45030 R15 2.09609 0.00000 0.00000 -0.00005 -0.00005 2.09604 R16 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 R17 2.69957 -0.00004 0.00000 -0.00003 -0.00003 2.69954 R18 2.10012 -0.00001 0.00000 -0.00008 -0.00008 2.10004 R19 2.77119 0.00000 0.00000 0.00005 0.00005 2.77124 R20 3.18151 -0.00002 0.00000 -0.00034 -0.00034 3.18118 A1 2.09330 0.00000 0.00000 0.00002 0.00002 2.09332 A2 2.09554 0.00000 0.00000 -0.00001 -0.00001 2.09553 A3 2.09434 0.00000 0.00000 -0.00001 -0.00001 2.09433 A4 2.10990 0.00000 0.00000 0.00000 -0.00001 2.10989 A5 2.08597 0.00000 0.00000 0.00000 0.00000 2.08598 A6 2.08730 0.00000 0.00000 0.00000 0.00000 2.08731 A7 2.07669 0.00000 0.00000 -0.00004 -0.00004 2.07664 A8 2.04254 0.00000 0.00000 -0.00005 -0.00005 2.04250 A9 2.16395 0.00000 0.00000 0.00010 0.00009 2.16404 A10 2.08974 0.00000 0.00000 0.00005 0.00005 2.08979 A11 2.14192 0.00000 0.00000 -0.00040 -0.00040 2.14151 A12 2.05144 0.00000 0.00000 0.00035 0.00036 2.05180 A13 2.10820 0.00000 0.00000 -0.00003 -0.00003 2.10818 A14 2.08812 0.00000 0.00000 0.00000 0.00000 2.08812 A15 2.08686 0.00000 0.00000 0.00003 0.00003 2.08689 A16 2.08850 0.00000 0.00000 0.00000 0.00000 2.08849 A17 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A18 2.09809 0.00000 0.00000 0.00001 0.00001 2.09809 A19 1.91076 0.00000 0.00000 -0.00039 -0.00038 1.91038 A20 2.03123 -0.00003 0.00000 0.00039 0.00038 2.03161 A21 1.91551 0.00001 0.00000 0.00031 0.00031 1.91581 A22 1.88077 0.00001 0.00000 0.00000 0.00000 1.88077 A23 1.85023 0.00000 0.00000 -0.00009 -0.00009 1.85014 A24 1.86652 0.00001 0.00000 -0.00026 -0.00026 1.86626 A25 1.96296 0.00000 0.00000 0.00011 0.00011 1.96306 A26 1.96015 0.00001 0.00000 -0.00063 -0.00063 1.95952 A27 1.94062 0.00000 0.00000 0.00032 0.00032 1.94094 A28 1.78685 -0.00001 0.00000 0.00003 0.00003 1.78689 A29 1.90514 0.00000 0.00000 -0.00009 -0.00009 1.90506 A30 1.90144 0.00000 0.00000 0.00024 0.00024 1.90168 A31 2.03928 -0.00002 0.00000 0.00011 0.00010 2.03939 A32 1.84959 0.00000 0.00000 -0.00064 -0.00064 1.84894 A33 1.74444 0.00003 0.00000 0.00108 0.00108 1.74551 A34 1.89976 0.00000 0.00000 -0.00007 -0.00006 1.89969 D1 -0.00244 0.00000 0.00000 0.00002 0.00002 -0.00242 D2 -3.13851 0.00000 0.00000 0.00008 0.00008 -3.13843 D3 3.13738 0.00000 0.00000 0.00000 0.00000 3.13737 D4 0.00131 0.00000 0.00000 0.00005 0.00005 0.00137 D5 -0.00397 0.00000 0.00000 -0.00017 -0.00017 -0.00414 D6 3.13883 0.00000 0.00000 -0.00011 -0.00011 3.13872 D7 3.13939 0.00000 0.00000 -0.00015 -0.00015 3.13925 D8 -0.00099 0.00000 0.00000 -0.00009 -0.00009 -0.00108 D9 0.00919 0.00000 0.00000 0.00017 0.00017 0.00935 D10 -3.13533 0.00000 0.00000 0.00093 0.00093 -3.13439 D11 -3.13794 0.00000 0.00000 0.00011 0.00011 -3.13783 D12 0.00073 0.00000 0.00000 0.00088 0.00088 0.00161 D13 -0.00951 0.00000 0.00000 -0.00021 -0.00021 -0.00972 D14 -3.13681 0.00000 0.00000 -0.00072 -0.00072 -3.13753 D15 3.13522 -0.00001 0.00000 -0.00103 -0.00103 3.13419 D16 0.00792 -0.00001 0.00000 -0.00155 -0.00155 0.00637 D17 0.96522 0.00000 0.00000 0.00702 0.00702 0.97224 D18 3.10242 0.00000 0.00000 0.00699 0.00699 3.10940 D19 -1.05876 -0.00001 0.00000 0.00717 0.00717 -1.05159 D20 -2.17946 0.00000 0.00000 0.00783 0.00783 -2.17163 D21 -0.04226 0.00000 0.00000 0.00780 0.00780 -0.03446 D22 2.07975 0.00000 0.00000 0.00798 0.00798 2.08773 D23 0.00326 0.00000 0.00000 0.00006 0.00006 0.00332 D24 -3.13790 0.00000 0.00000 0.00002 0.00002 -3.13788 D25 3.13129 0.00000 0.00000 0.00055 0.00055 3.13184 D26 -0.00987 0.00000 0.00000 0.00051 0.00051 -0.00936 D27 -2.50354 0.00000 0.00000 -0.00353 -0.00353 -2.50707 D28 -0.49880 0.00000 0.00000 -0.00383 -0.00383 -0.50262 D29 1.63700 0.00000 0.00000 -0.00373 -0.00373 1.63327 D30 0.65205 0.00000 0.00000 -0.00403 -0.00403 0.64802 D31 2.65679 0.00000 0.00000 -0.00433 -0.00433 2.65246 D32 -1.49060 0.00000 0.00000 -0.00424 -0.00424 -1.49483 D33 0.00357 0.00000 0.00000 0.00013 0.00013 0.00369 D34 -3.13923 0.00000 0.00000 0.00007 0.00007 -3.13916 D35 -3.13846 0.00000 0.00000 0.00016 0.00016 -3.13829 D36 0.00193 0.00000 0.00000 0.00011 0.00011 0.00204 D37 -1.52220 0.00000 0.00000 -0.00787 -0.00787 -1.53007 D38 0.45072 0.00001 0.00000 -0.00773 -0.00773 0.44299 D39 0.63062 -0.00001 0.00000 -0.00811 -0.00811 0.62251 D40 2.60354 0.00000 0.00000 -0.00796 -0.00797 2.59557 D41 2.61330 0.00000 0.00000 -0.00834 -0.00834 2.60496 D42 -1.69697 0.00001 0.00000 -0.00819 -0.00819 -1.70516 D43 1.05771 0.00000 0.00000 0.00226 0.00226 1.05997 D44 -3.11601 0.00000 0.00000 0.00209 0.00209 -3.11392 D45 -1.10012 -0.00001 0.00000 0.00211 0.00210 -1.09802 D46 -0.98304 -0.00001 0.00000 0.00323 0.00323 -0.97981 D47 0.95078 0.00001 0.00000 0.00296 0.00296 0.95374 Item Value Threshold Converged? 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