Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8208. 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 29-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2\endoprod_opt_ts2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54525 -0.50901 1.72453 C 0.17967 0.72091 1.2546 C -0.82236 -1.58319 0.04885 C 0.03208 -1.70078 1.10468 H -1.08169 -2.44262 -0.57135 H 0.62751 1.62949 1.66415 C -1.57529 -0.33235 -0.20357 C -1.03111 0.9006 0.42684 C -2.69259 -0.35057 -0.94596 C -1.59513 2.11028 0.2864 O 0.70271 -0.78075 -1.2454 S 1.42129 0.37351 -0.76968 O 2.77207 0.53159 -0.35031 H 1.30978 -0.61625 2.4962 H 0.43741 -2.66249 1.40837 H -2.48856 2.28976 -0.2929 H -1.20886 3.00493 0.75076 H -3.2945 0.52461 -1.1441 H -3.08313 -1.24559 -1.40888 Add virtual bond connecting atoms O11 and C3 Dist= 4.07D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3664 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.438 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0915 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0926 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4777 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3633 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0911 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.4816 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.1552 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4878 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.3416 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3421 calculate D2E/DX2 analytically ! ! R14 R(9,18) 1.0805 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0798 calculate D2E/DX2 analytically ! ! R17 R(10,17) 1.0795 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.4405 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.4232 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.1489 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 121.261 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 118.2455 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.6585 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4207 calculate D2E/DX2 analytically ! ! A6 A(6,2,8) 116.4044 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 121.4145 calculate D2E/DX2 analytically ! ! A8 A(4,3,7) 121.55 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 93.0778 calculate D2E/DX2 analytically ! ! A10 A(5,3,7) 116.5746 calculate D2E/DX2 analytically ! ! A11 A(5,3,11) 96.8987 calculate D2E/DX2 analytically ! ! A12 A(7,3,11) 86.7296 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 119.0779 calculate D2E/DX2 analytically ! ! A14 A(1,4,15) 118.6708 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 121.7634 calculate D2E/DX2 analytically ! ! A16 A(3,7,8) 116.2029 calculate D2E/DX2 analytically ! ! A17 A(3,7,9) 120.3996 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 123.3893 calculate D2E/DX2 analytically ! ! A19 A(2,8,7) 115.8666 calculate D2E/DX2 analytically ! ! A20 A(2,8,10) 120.836 calculate D2E/DX2 analytically ! ! A21 A(7,8,10) 123.2902 calculate D2E/DX2 analytically ! ! A22 A(7,9,18) 123.6704 calculate D2E/DX2 analytically ! ! A23 A(7,9,19) 123.3161 calculate D2E/DX2 analytically ! ! A24 A(18,9,19) 113.0134 calculate D2E/DX2 analytically ! ! A25 A(8,10,16) 123.619 calculate D2E/DX2 analytically ! ! A26 A(8,10,17) 123.4792 calculate D2E/DX2 analytically ! ! A27 A(16,10,17) 112.8983 calculate D2E/DX2 analytically ! ! A28 A(3,11,12) 116.9379 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 131.2838 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -174.8957 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 19.6552 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,6) -1.7544 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,8) -167.2035 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.1486 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,15) 171.9826 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,3) -173.4941 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,15) -1.3629 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,7) -18.1274 calculate D2E/DX2 analytically ! ! D10 D(1,2,8,10) 160.9249 calculate D2E/DX2 analytically ! ! D11 D(6,2,8,7) 175.8355 calculate D2E/DX2 analytically ! ! D12 D(6,2,8,10) -5.1121 calculate D2E/DX2 analytically ! ! D13 D(5,3,4,1) 167.9077 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,15) -3.9705 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,1) -20.1505 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,15) 167.9713 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,1) 67.8996 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,15) -103.9786 calculate D2E/DX2 analytically ! ! D19 D(4,3,7,8) 20.3412 calculate D2E/DX2 analytically ! ! D20 D(4,3,7,9) -158.6473 calculate D2E/DX2 analytically ! ! D21 D(5,3,7,8) -167.3459 calculate D2E/DX2 analytically ! ! D22 D(5,3,7,9) 13.6657 calculate D2E/DX2 analytically ! ! D23 D(11,3,7,8) -71.2646 calculate D2E/DX2 analytically ! ! D24 D(11,3,7,9) 109.747 calculate D2E/DX2 analytically ! ! D25 D(4,3,11,12) -53.9708 calculate D2E/DX2 analytically ! ! D26 D(5,3,11,12) -176.1312 calculate D2E/DX2 analytically ! ! D27 D(7,3,11,12) 67.4809 calculate D2E/DX2 analytically ! ! D28 D(3,7,8,2) -1.3269 calculate D2E/DX2 analytically ! ! D29 D(3,7,8,10) 179.6465 calculate D2E/DX2 analytically ! ! D30 D(9,7,8,2) 177.6282 calculate D2E/DX2 analytically ! ! D31 D(9,7,8,10) -1.3984 calculate D2E/DX2 analytically ! ! D32 D(3,7,9,18) 178.5236 calculate D2E/DX2 analytically ! ! D33 D(3,7,9,19) -1.517 calculate D2E/DX2 analytically ! ! D34 D(8,7,9,18) -0.3894 calculate D2E/DX2 analytically ! ! D35 D(8,7,9,19) 179.57 calculate D2E/DX2 analytically ! ! D36 D(2,8,10,16) -178.9135 calculate D2E/DX2 analytically ! ! D37 D(2,8,10,17) 0.356 calculate D2E/DX2 analytically ! ! D38 D(7,8,10,16) 0.0664 calculate D2E/DX2 analytically ! ! D39 D(7,8,10,17) 179.3358 calculate D2E/DX2 analytically ! ! D40 D(3,11,12,13) 110.7299 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545248 -0.509010 1.724526 2 6 0 0.179674 0.720911 1.254601 3 6 0 -0.822364 -1.583194 0.048850 4 6 0 0.032083 -1.700780 1.104675 5 1 0 -1.081692 -2.442623 -0.571346 6 1 0 0.627506 1.629488 1.664145 7 6 0 -1.575286 -0.332347 -0.203568 8 6 0 -1.031108 0.900595 0.426839 9 6 0 -2.692585 -0.350567 -0.945959 10 6 0 -1.595132 2.110284 0.286399 11 8 0 0.702711 -0.780748 -1.245396 12 16 0 1.421291 0.373506 -0.769676 13 8 0 2.772068 0.531588 -0.350306 14 1 0 1.309775 -0.616253 2.496197 15 1 0 0.437408 -2.662493 1.408370 16 1 0 -2.488563 2.289760 -0.292898 17 1 0 -1.208863 3.004934 0.750761 18 1 0 -3.294504 0.524611 -1.144098 19 1 0 -3.083129 -1.245591 -1.408880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366448 0.000000 3 C 2.414979 2.786901 0.000000 4 C 1.438009 2.430812 1.363331 0.000000 5 H 3.414209 3.864334 1.091106 2.144731 0.000000 6 H 2.140931 1.092608 3.877193 3.429026 4.949835 7 C 2.871484 2.513065 1.481629 2.483494 2.198218 8 C 2.481104 1.477657 2.521043 2.890846 3.489418 9 C 4.200019 3.773646 2.450865 3.667696 2.666835 10 C 3.675614 2.453102 3.780923 4.223933 4.661363 11 O 2.986482 2.962859 2.155190 2.611328 2.529875 12 S 2.786993 2.400000 3.087499 3.121819 3.772909 13 O 3.216597 3.054845 4.189459 3.822035 4.873013 14 H 1.091549 2.146322 3.386813 2.178309 4.297041 15 H 2.179237 3.396689 2.144809 1.086927 2.505052 16 H 4.594249 3.460568 4.229986 4.922527 4.944923 17 H 4.046347 2.720046 4.657572 4.879441 5.607140 18 H 4.903170 4.226370 3.460844 4.590809 3.745539 19 H 4.850351 4.648349 2.711090 4.028610 2.477922 6 7 8 9 10 6 H 0.000000 7 C 3.491338 0.000000 8 C 2.193903 1.487847 0.000000 9 C 4.664361 1.341579 2.492085 0.000000 10 C 2.658847 2.491367 1.342086 2.962920 0.000000 11 O 3.778931 2.544747 2.937586 3.435514 3.998068 12 S 2.851503 3.130205 2.779160 4.180829 3.637375 13 O 3.140469 4.434795 3.899265 5.567354 4.687228 14 H 2.490212 3.961428 3.473155 5.285633 4.555842 15 H 4.303796 3.475466 3.976875 4.548046 5.307489 16 H 3.738430 2.778039 2.138218 2.727534 1.079822 17 H 2.469488 3.490337 2.136531 4.042237 1.079460 18 H 4.948651 2.138851 2.780678 1.080510 2.729202 19 H 5.610559 2.135505 3.490955 1.080689 4.043514 11 12 13 14 15 11 O 0.000000 12 S 1.440475 0.000000 13 O 2.608764 1.423186 0.000000 14 H 3.794088 3.414379 3.399768 0.000000 15 H 3.264020 3.863832 4.329634 2.476185 0.000000 16 H 4.529846 4.380217 5.546954 5.536365 5.998369 17 H 4.687232 4.019185 4.814312 4.743741 5.938214 18 H 4.206180 4.733048 6.118288 5.979356 5.531717 19 H 3.817773 4.829064 6.209853 5.911286 4.726382 16 17 18 19 16 H 0.000000 17 H 1.799536 0.000000 18 H 2.118923 3.753983 0.000000 19 H 3.754681 5.122879 1.802333 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545248 -0.509010 1.724526 2 6 0 0.179674 0.720911 1.254601 3 6 0 -0.822364 -1.583194 0.048850 4 6 0 0.032083 -1.700780 1.104675 5 1 0 -1.081692 -2.442623 -0.571346 6 1 0 0.627506 1.629488 1.664145 7 6 0 -1.575286 -0.332347 -0.203568 8 6 0 -1.031108 0.900595 0.426839 9 6 0 -2.692585 -0.350567 -0.945959 10 6 0 -1.595132 2.110284 0.286399 11 8 0 0.702711 -0.780748 -1.245396 12 16 0 1.421291 0.373506 -0.769676 13 8 0 2.772068 0.531588 -0.350306 14 1 0 1.309775 -0.616253 2.496197 15 1 0 0.437408 -2.662493 1.408370 16 1 0 -2.488563 2.289760 -0.292898 17 1 0 -1.208863 3.004934 0.750761 18 1 0 -3.294504 0.524611 -1.144098 19 1 0 -3.083129 -1.245591 -1.408880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5079735 0.9296253 0.8553749 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1338654459 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) = 0.280237914916E-02 A.U. after 21 cycles NFock= 20 Conv=0.57D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.61D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.41D-05 Max=8.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.08D-05 Max=3.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.82D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.87D-07 Max=4.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.47D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.64D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.57D-09 Max=4.00D-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 -- -1.17610 -1.10837 -1.08218 -1.01853 -0.99528 Alpha occ. eigenvalues -- -0.90540 -0.84629 -0.77276 -0.74038 -0.72116 Alpha occ. eigenvalues -- -0.63495 -0.61055 -0.59955 -0.57861 -0.54222 Alpha occ. eigenvalues -- -0.54176 -0.53036 -0.52519 -0.51322 -0.49332 Alpha occ. eigenvalues -- -0.47596 -0.45532 -0.43956 -0.43564 -0.42864 Alpha occ. eigenvalues -- -0.40453 -0.38426 -0.34614 -0.31965 Alpha virt. eigenvalues -- -0.03403 -0.01142 0.01763 0.02749 0.04381 Alpha virt. eigenvalues -- 0.08418 0.10322 0.13397 0.13468 0.14863 Alpha virt. eigenvalues -- 0.16163 0.17589 0.18846 0.19417 0.20340 Alpha virt. eigenvalues -- 0.20886 0.21150 0.21328 0.21682 0.22097 Alpha virt. eigenvalues -- 0.22159 0.22526 0.23365 0.28684 0.29620 Alpha virt. eigenvalues -- 0.30124 0.30747 0.33838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.044927 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.289354 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.976150 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280592 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850991 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832046 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.979773 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.918329 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.337362 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.388809 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.616955 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.820596 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.618489 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850405 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834631 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837953 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839838 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841646 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841154 Mulliken charges: 1 1 C -0.044927 2 C -0.289354 3 C 0.023850 4 C -0.280592 5 H 0.149009 6 H 0.167954 7 C 0.020227 8 C 0.081671 9 C -0.337362 10 C -0.388809 11 O -0.616955 12 S 1.179404 13 O -0.618489 14 H 0.149595 15 H 0.165369 16 H 0.162047 17 H 0.160162 18 H 0.158354 19 H 0.158846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.104668 2 C -0.121400 3 C 0.172858 4 C -0.115223 7 C 0.020227 8 C 0.081671 9 C -0.020162 10 C -0.066600 11 O -0.616955 12 S 1.179404 13 O -0.618489 APT charges: 1 1 C -0.044927 2 C -0.289354 3 C 0.023850 4 C -0.280592 5 H 0.149009 6 H 0.167954 7 C 0.020227 8 C 0.081671 9 C -0.337362 10 C -0.388809 11 O -0.616955 12 S 1.179404 13 O -0.618489 14 H 0.149595 15 H 0.165369 16 H 0.162047 17 H 0.160162 18 H 0.158354 19 H 0.158846 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.104668 2 C -0.121400 3 C 0.172858 4 C -0.115223 7 C 0.020227 8 C 0.081671 9 C -0.020162 10 C -0.066600 11 O -0.616955 12 S 1.179404 13 O -0.618489 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1455 Y= 0.5692 Z= 0.3141 Tot= 2.2418 N-N= 3.461338654459D+02 E-N=-6.205215585654D+02 KE=-3.448876003462D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 89.282 10.742 95.004 32.909 4.766 61.364 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 -0.000000241 0.000035659 0.000021108 2 6 -0.004257385 0.001184178 0.006956623 3 6 -0.006699634 -0.003516407 0.005655857 4 6 0.000010620 -0.000032278 0.000001143 5 1 0.000002400 0.000005271 0.000006482 6 1 -0.000000207 -0.000002712 -0.000002231 7 6 -0.000000762 -0.000000061 0.000010799 8 6 -0.000000284 -0.000001455 -0.000009101 9 6 -0.000004868 -0.000000179 -0.000002291 10 6 0.000004568 0.000006382 0.000004764 11 8 0.006694547 0.003520140 -0.005695590 12 16 0.004305219 -0.001200201 -0.006922020 13 8 -0.000041144 0.000002182 -0.000018220 14 1 0.000005339 0.000000958 -0.000006225 15 1 -0.000007450 0.000000012 0.000004946 16 1 -0.000002885 0.000000741 -0.000001798 17 1 -0.000003882 -0.000001424 0.000001443 18 1 -0.000001339 -0.000000729 -0.000001524 19 1 -0.000002612 -0.000000077 -0.000004165 ------------------------------------------------------------------- Cartesian Forces: Max 0.006956623 RMS 0.002349709 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022138777 RMS 0.003745886 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00251 0.00157 0.00393 0.01027 0.01196 Eigenvalues --- 0.01691 0.01778 0.01927 0.02007 0.02106 Eigenvalues --- 0.02239 0.02805 0.03440 0.03842 0.04430 Eigenvalues --- 0.04492 0.06418 0.07924 0.08533 0.08580 Eigenvalues --- 0.08789 0.10212 0.10532 0.10721 0.10822 Eigenvalues --- 0.10984 0.12961 0.13679 0.14970 0.15281 Eigenvalues --- 0.17918 0.18166 0.26022 0.26322 0.26855 Eigenvalues --- 0.26920 0.27278 0.27914 0.27947 0.28074 Eigenvalues --- 0.35354 0.37265 0.37881 0.39508 0.46475 Eigenvalues --- 0.49533 0.58085 0.61893 0.73048 0.75467 Eigenvalues --- 0.77082 Eigenvectors required to have negative eigenvalues: R9 D15 D19 D20 D2 1 -0.72370 -0.23920 0.23807 0.22486 0.22221 D9 D10 D16 D4 A9 1 -0.20685 -0.19305 -0.17708 0.16855 0.11091 RFO step: Lambda0=9.800904655D-03 Lambda=-4.17314141D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.07359510 RMS(Int)= 0.00787860 Iteration 2 RMS(Cart)= 0.01136526 RMS(Int)= 0.00080061 Iteration 3 RMS(Cart)= 0.00001555 RMS(Int)= 0.00080057 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58221 0.00011 0.00000 0.01522 0.01561 2.59782 R2 2.71744 0.00121 0.00000 -0.01976 -0.01966 2.69779 R3 2.06273 0.00000 0.00000 0.00046 0.00046 2.06319 R4 2.06473 0.00000 0.00000 -0.00174 -0.00174 2.06299 R5 2.79237 0.00043 0.00000 0.00017 0.00053 2.79289 R6 2.57632 0.00106 0.00000 0.01942 0.01912 2.59544 R7 2.06189 -0.00001 0.00000 -0.00177 -0.00177 2.06012 R8 2.79987 0.00076 0.00000 0.00826 0.00781 2.80768 R9 4.07272 0.01621 0.00000 -0.26786 -0.26786 3.80486 R10 2.05399 0.00000 0.00000 -0.00130 -0.00130 2.05269 R11 2.81162 0.00125 0.00000 0.00082 0.00072 2.81234 R12 2.53522 0.00001 0.00000 -0.00190 -0.00190 2.53332 R13 2.53617 0.00001 0.00000 -0.00113 -0.00113 2.53504 R14 2.04187 0.00000 0.00000 0.00047 0.00047 2.04234 R15 2.04221 0.00000 0.00000 -0.00009 -0.00009 2.04211 R16 2.04057 0.00000 0.00000 -0.00050 -0.00050 2.04007 R17 2.03988 0.00000 0.00000 -0.00038 -0.00038 2.03950 R18 2.72210 -0.00112 0.00000 0.02127 0.02127 2.74337 R19 2.68943 -0.00004 0.00000 0.00437 0.00437 2.69380 A1 2.09699 0.00045 0.00000 -0.00395 -0.00551 2.09148 A2 2.11640 -0.00008 0.00000 -0.00605 -0.00538 2.11102 A3 2.06377 -0.00021 0.00000 0.00739 0.00799 2.07177 A4 2.10589 0.00060 0.00000 -0.00274 -0.00292 2.10297 A5 2.11919 -0.00091 0.00000 -0.01515 -0.01717 2.10202 A6 2.03164 0.00050 0.00000 0.00200 0.00170 2.03334 A7 2.11908 0.00109 0.00000 0.00626 0.00681 2.12590 A8 2.12145 -0.00244 0.00000 -0.02826 -0.03226 2.08918 A9 1.62451 0.00554 0.00000 0.08071 0.08185 1.70637 A10 2.03461 0.00097 0.00000 0.01220 0.01262 2.04723 A11 1.69120 -0.00810 0.00000 -0.05312 -0.05364 1.63756 A12 1.51372 0.00500 0.00000 0.03982 0.04126 1.55498 A13 2.07830 0.00146 0.00000 -0.00837 -0.01071 2.06760 A14 2.07120 -0.00021 0.00000 0.01106 0.01201 2.08321 A15 2.12517 -0.00098 0.00000 -0.00651 -0.00561 2.11957 A16 2.02812 0.00111 0.00000 -0.00678 -0.00923 2.01889 A17 2.10137 -0.00050 0.00000 0.00093 0.00213 2.10350 A18 2.15355 -0.00063 0.00000 0.00569 0.00688 2.16043 A19 2.02225 0.00059 0.00000 -0.00769 -0.00934 2.01291 A20 2.10899 -0.00032 0.00000 0.00617 0.00699 2.11597 A21 2.15182 -0.00030 0.00000 0.00144 0.00225 2.15407 A22 2.15846 0.00000 0.00000 -0.00147 -0.00148 2.15698 A23 2.15227 0.00000 0.00000 0.00118 0.00118 2.15345 A24 1.97246 0.00000 0.00000 0.00029 0.00029 1.97275 A25 2.15756 0.00000 0.00000 0.00010 0.00010 2.15766 A26 2.15512 0.00000 0.00000 -0.00043 -0.00043 2.15469 A27 1.97045 0.00000 0.00000 0.00033 0.00033 1.97078 A28 2.04095 0.02214 0.00000 0.04220 0.04220 2.08315 A29 2.29133 0.00002 0.00000 -0.02014 -0.02014 2.27119 D1 -3.05251 -0.00070 0.00000 0.02407 0.02417 -3.02833 D2 0.34305 -0.00168 0.00000 0.09864 0.09854 0.44159 D3 -0.03062 0.00098 0.00000 -0.00132 -0.00106 -0.03168 D4 -2.91825 0.00000 0.00000 0.07325 0.07331 -2.84494 D5 -0.00259 0.00105 0.00000 0.00755 0.00783 0.00523 D6 3.00166 0.00322 0.00000 -0.02370 -0.02364 2.97803 D7 -3.02804 -0.00058 0.00000 0.03306 0.03337 -2.99467 D8 -0.02379 0.00159 0.00000 0.00181 0.00191 -0.02188 D9 -0.31638 0.00187 0.00000 -0.06972 -0.06942 -0.38581 D10 2.80867 0.00045 0.00000 -0.07520 -0.07503 2.73364 D11 3.06891 0.00091 0.00000 0.00237 0.00259 3.07150 D12 -0.08922 -0.00051 0.00000 -0.00311 -0.00302 -0.09224 D13 2.93054 0.00295 0.00000 -0.05215 -0.05193 2.87861 D14 -0.06930 0.00064 0.00000 -0.02132 -0.02121 -0.09050 D15 -0.35169 -0.00032 0.00000 -0.13639 -0.13532 -0.48701 D16 2.93165 -0.00263 0.00000 -0.10556 -0.10460 2.82706 D17 1.18507 0.00887 0.00000 -0.04114 -0.04182 1.14325 D18 -1.81477 0.00656 0.00000 -0.01031 -0.01110 -1.82586 D19 0.35502 0.00049 0.00000 0.15718 0.15635 0.51137 D20 -2.76892 0.00204 0.00000 0.16730 0.16655 -2.60236 D21 -2.92074 -0.00260 0.00000 0.07656 0.07641 -2.84432 D22 0.23851 -0.00105 0.00000 0.08669 0.08662 0.32513 D23 -1.24380 -0.00918 0.00000 0.03690 0.03725 -1.20655 D24 1.91545 -0.00762 0.00000 0.04702 0.04746 1.96290 D25 -0.94197 0.00166 0.00000 0.10580 0.10456 -0.83741 D26 -3.07407 0.00071 0.00000 0.09259 0.09279 -2.98128 D27 1.17776 -0.00083 0.00000 0.07585 0.07688 1.25465 D28 -0.02316 -0.00146 0.00000 -0.05288 -0.05291 -0.07607 D29 3.13542 -0.00001 0.00000 -0.04730 -0.04721 3.08822 D30 3.10020 -0.00307 0.00000 -0.06340 -0.06355 3.03665 D31 -0.02441 -0.00162 0.00000 -0.05782 -0.05785 -0.08225 D32 3.11583 -0.00083 0.00000 -0.01330 -0.01341 3.10241 D33 -0.02648 -0.00083 0.00000 -0.00960 -0.00971 -0.03619 D34 -0.00680 0.00083 0.00000 -0.00228 -0.00217 -0.00897 D35 3.13409 0.00082 0.00000 0.00142 0.00153 3.13562 D36 -3.12263 0.00076 0.00000 -0.00039 -0.00030 -3.12293 D37 0.00621 0.00075 0.00000 0.00033 0.00043 0.00665 D38 0.00116 -0.00076 0.00000 -0.00638 -0.00648 -0.00532 D39 3.13000 -0.00076 0.00000 -0.00565 -0.00575 3.12425 D40 1.93260 0.00001 0.00000 -0.11534 -0.11534 1.81726 Item Value Threshold Converged? Maximum Force 0.022139 0.000450 NO RMS Force 0.003746 0.000300 NO Maximum Displacement 0.302208 0.001800 NO RMS Displacement 0.074029 0.001200 NO Predicted change in Energy= 3.191011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.511758 -0.497113 1.731095 2 6 0 0.195811 0.736988 1.214379 3 6 0 -0.745756 -1.545049 -0.033544 4 6 0 0.026661 -1.679096 1.094181 5 1 0 -0.943723 -2.386568 -0.697718 6 1 0 0.645046 1.642073 1.627649 7 6 0 -1.563642 -0.319412 -0.224231 8 6 0 -1.026158 0.918478 0.403115 9 6 0 -2.722697 -0.372019 -0.895767 10 6 0 -1.606224 2.121651 0.278684 11 8 0 0.662485 -0.753702 -1.235453 12 16 0 1.470916 0.351328 -0.752891 13 8 0 2.822112 0.371667 -0.299123 14 1 0 1.236795 -0.597845 2.541148 15 1 0 0.401677 -2.647647 1.412280 16 1 0 -2.507557 2.294855 -0.289691 17 1 0 -1.225561 3.016880 0.746082 18 1 0 -3.373053 0.480097 -1.033518 19 1 0 -3.104353 -1.273494 -1.353440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374709 0.000000 3 C 2.406962 2.766144 0.000000 4 C 1.427607 2.424979 1.373449 0.000000 5 H 3.404056 3.835526 1.090171 2.157096 0.000000 6 H 2.145830 1.091688 3.853783 3.420110 4.915432 7 C 2.856950 2.506242 1.485761 2.473058 2.209441 8 C 2.476412 1.477936 2.517591 2.886762 3.484532 9 C 4.168663 3.768328 2.455143 3.636938 2.694881 10 C 3.667871 2.457671 3.779230 4.216282 4.660076 11 O 2.981437 2.905447 2.013444 2.586083 2.352725 12 S 2.794642 2.375874 3.004553 3.101640 3.650973 13 O 3.195982 3.053130 4.058819 3.736505 4.684895 14 H 1.091792 2.150754 3.384781 2.174221 4.294699 15 H 2.176822 3.396660 2.150054 1.086238 2.516019 16 H 4.582022 3.463722 4.232543 4.912194 4.952554 17 H 4.041865 2.727179 4.652873 4.872517 5.600111 18 H 4.867215 4.225615 3.464658 4.554918 3.772556 19 H 4.815951 4.639700 2.716403 3.994824 2.517386 6 7 8 9 10 6 H 0.000000 7 C 3.486428 0.000000 8 C 2.194538 1.488228 0.000000 9 C 4.665393 1.340574 2.496141 0.000000 10 C 2.667943 2.492694 1.341486 2.973926 0.000000 11 O 3.733282 2.483309 2.886626 3.423526 3.963245 12 S 2.831087 3.152446 2.809518 4.257938 3.696888 13 O 3.172695 4.440499 3.949851 5.626185 4.796505 14 H 2.490358 3.945540 3.462857 5.247948 4.538410 15 H 4.302012 3.458515 3.971697 4.501920 5.297444 16 H 3.747162 2.780225 2.137507 2.743325 1.079560 17 H 2.483229 3.490938 2.135574 4.052372 1.079259 18 H 4.957532 2.137318 2.786397 1.080759 2.745589 19 H 5.607622 2.135223 3.494155 1.080641 4.054038 11 12 13 14 15 11 O 0.000000 12 S 1.451729 0.000000 13 O 2.609052 1.425499 0.000000 14 H 3.823197 3.436049 3.394160 0.000000 15 H 3.265814 3.850336 4.231272 2.484643 0.000000 16 H 4.498593 4.451977 5.666049 5.513759 5.982364 17 H 4.659237 4.077140 4.947045 4.727758 5.931154 18 H 4.224762 4.853800 6.239484 5.932191 5.478439 19 H 3.804363 4.892218 6.240282 5.871105 4.672232 16 17 18 19 16 H 0.000000 17 H 1.799349 0.000000 18 H 2.143761 3.770142 0.000000 19 H 3.771054 5.132754 1.802673 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523729 -0.363522 1.754620 2 6 0 0.162049 0.824469 1.164967 3 6 0 -0.701177 -1.561998 0.064435 4 6 0 0.079237 -1.598922 1.194016 5 1 0 -0.871020 -2.449252 -0.545816 6 1 0 0.579898 1.768650 1.519519 7 6 0 -1.563099 -0.380275 -0.196542 8 6 0 -1.068291 0.912166 0.350799 9 6 0 -2.721715 -0.515259 -0.857242 10 6 0 -1.691524 2.084014 0.156027 11 8 0 0.673845 -0.796398 -1.191403 12 16 0 1.443714 0.364263 -0.781909 13 8 0 2.794790 0.460515 -0.337638 14 1 0 1.254559 -0.388422 2.565346 15 1 0 0.489776 -2.532135 1.568828 16 1 0 -2.600342 2.189782 -0.416957 17 1 0 -1.341672 3.019251 0.565585 18 1 0 -3.402651 0.303098 -1.043405 19 1 0 -3.072303 -1.456164 -1.256705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5491415 0.9232208 0.8506079 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.8263202695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2\endoprod_opt_ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999429 0.031489 0.001063 -0.012240 Ang= 3.87 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) = 0.587965614119E-02 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000736686 -0.002050652 -0.001136612 2 6 -0.003077001 0.002187711 0.004248852 3 6 -0.007297434 -0.001684397 0.003178276 4 6 0.003566664 -0.000047178 0.001194485 5 1 -0.000928311 -0.000541078 0.000294167 6 1 0.000034712 -0.000048480 -0.000133704 7 6 -0.000669811 0.000740710 -0.001111593 8 6 0.000775311 -0.000381935 -0.000285522 9 6 0.000231492 0.000092180 -0.000042727 10 6 0.000182510 -0.000023359 -0.000331850 11 8 0.005048104 0.000312598 -0.004486455 12 16 0.001534796 0.001201583 -0.001554120 13 8 -0.000255981 0.000193710 0.000070540 14 1 -0.000093895 -0.000103769 -0.000037982 15 1 0.000123823 0.000175655 0.000165430 16 1 0.000021705 -0.000012053 0.000000311 17 1 0.000015239 -0.000017174 -0.000015297 18 1 0.000045362 0.000001485 -0.000036967 19 1 0.000006028 0.000004442 0.000020768 ------------------------------------------------------------------- Cartesian Forces: Max 0.007297434 RMS 0.001753951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008660185 RMS 0.001375569 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00919 0.00197 0.00479 0.01032 0.01273 Eigenvalues --- 0.01695 0.01777 0.01928 0.02008 0.02123 Eigenvalues --- 0.02257 0.02804 0.03448 0.03837 0.04430 Eigenvalues --- 0.04491 0.06420 0.07905 0.08533 0.08581 Eigenvalues --- 0.08797 0.10205 0.10523 0.10715 0.10819 Eigenvalues --- 0.10969 0.12955 0.13623 0.14968 0.15271 Eigenvalues --- 0.17913 0.18125 0.26020 0.26322 0.26855 Eigenvalues --- 0.26920 0.27274 0.27908 0.27947 0.28074 Eigenvalues --- 0.35410 0.37234 0.37851 0.39504 0.46479 Eigenvalues --- 0.49535 0.58054 0.61857 0.73037 0.75466 Eigenvalues --- 0.77081 Eigenvectors required to have negative eigenvalues: R9 D19 D15 D20 D2 1 -0.74111 0.23401 -0.22970 0.22396 0.21864 D9 D16 D10 D4 D17 1 -0.19771 -0.18144 -0.17907 0.17395 -0.08967 RFO step: Lambda0=4.533746599D-03 Lambda=-8.23600051D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.07839954 RMS(Int)= 0.00839231 Iteration 2 RMS(Cart)= 0.01296116 RMS(Int)= 0.00070642 Iteration 3 RMS(Cart)= 0.00002955 RMS(Int)= 0.00070626 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59782 0.00125 0.00000 0.02545 0.02589 2.62372 R2 2.69779 -0.00064 0.00000 -0.02945 -0.02921 2.66858 R3 2.06319 -0.00008 0.00000 0.00057 0.00057 2.06376 R4 2.06299 -0.00008 0.00000 -0.00029 -0.00029 2.06270 R5 2.79289 0.00037 0.00000 0.00176 0.00223 2.79512 R6 2.59544 0.00295 0.00000 0.02847 0.02825 2.62369 R7 2.06012 0.00041 0.00000 0.00070 0.00070 2.06083 R8 2.80768 0.00092 0.00000 0.00822 0.00752 2.81520 R9 3.80486 0.00866 0.00000 -0.27230 -0.27230 3.53256 R10 2.05269 -0.00007 0.00000 -0.00236 -0.00236 2.05033 R11 2.81234 0.00078 0.00000 -0.00003 -0.00024 2.81210 R12 2.53332 -0.00022 0.00000 -0.00261 -0.00261 2.53071 R13 2.53504 -0.00011 0.00000 -0.00095 -0.00095 2.53409 R14 2.04234 -0.00002 0.00000 0.00094 0.00094 2.04327 R15 2.04211 -0.00001 0.00000 0.00022 0.00022 2.04234 R16 2.04007 -0.00002 0.00000 -0.00070 -0.00070 2.03937 R17 2.03950 -0.00002 0.00000 -0.00012 -0.00012 2.03938 R18 2.74337 0.00128 0.00000 0.03527 0.03527 2.77864 R19 2.69380 -0.00022 0.00000 0.00885 0.00885 2.70266 A1 2.09148 0.00033 0.00000 -0.00328 -0.00423 2.08725 A2 2.11102 0.00000 0.00000 -0.00979 -0.00929 2.10173 A3 2.07177 -0.00022 0.00000 0.01165 0.01206 2.08382 A4 2.10297 0.00026 0.00000 -0.00948 -0.00980 2.09316 A5 2.10202 -0.00004 0.00000 -0.01045 -0.01191 2.09011 A6 2.03334 0.00013 0.00000 -0.00036 -0.00096 2.03238 A7 2.12590 0.00006 0.00000 0.00108 0.00081 2.12671 A8 2.08918 -0.00051 0.00000 -0.02818 -0.03192 2.05727 A9 1.70637 0.00086 0.00000 0.02727 0.02849 1.73486 A10 2.04723 0.00036 0.00000 0.00845 0.00814 2.05538 A11 1.63756 -0.00189 0.00000 -0.01378 -0.01423 1.62333 A12 1.55498 0.00148 0.00000 0.07325 0.07379 1.62877 A13 2.06760 0.00043 0.00000 -0.01565 -0.01727 2.05033 A14 2.08321 -0.00021 0.00000 0.01744 0.01829 2.10150 A15 2.11957 -0.00005 0.00000 -0.00363 -0.00293 2.11664 A16 2.01889 -0.00006 0.00000 -0.01219 -0.01485 2.00404 A17 2.10350 0.00013 0.00000 0.00312 0.00436 2.10786 A18 2.16043 -0.00009 0.00000 0.00859 0.00985 2.17028 A19 2.01291 0.00074 0.00000 -0.01107 -0.01256 2.00036 A20 2.11597 -0.00030 0.00000 0.01001 0.01073 2.12670 A21 2.15407 -0.00046 0.00000 0.00129 0.00200 2.15607 A22 2.15698 -0.00001 0.00000 -0.00197 -0.00197 2.15501 A23 2.15345 -0.00001 0.00000 0.00178 0.00178 2.15523 A24 1.97275 0.00001 0.00000 0.00018 0.00018 1.97293 A25 2.15766 0.00000 0.00000 0.00057 0.00057 2.15823 A26 2.15469 -0.00001 0.00000 -0.00078 -0.00078 2.15391 A27 1.97078 0.00002 0.00000 0.00021 0.00021 1.97099 A28 2.08315 0.00502 0.00000 0.02730 0.02730 2.11045 A29 2.27119 0.00059 0.00000 -0.03183 -0.03183 2.23936 D1 -3.02833 -0.00031 0.00000 0.00278 0.00303 -3.02531 D2 0.44159 -0.00156 0.00000 0.07489 0.07473 0.51632 D3 -0.03168 0.00061 0.00000 -0.00768 -0.00724 -0.03892 D4 -2.84494 -0.00064 0.00000 0.06443 0.06447 -2.78048 D5 0.00523 0.00030 0.00000 -0.00581 -0.00547 -0.00024 D6 2.97803 0.00141 0.00000 -0.01819 -0.01784 2.96019 D7 -2.99467 -0.00061 0.00000 0.00616 0.00644 -2.98823 D8 -0.02188 0.00049 0.00000 -0.00622 -0.00593 -0.02781 D9 -0.38581 0.00156 0.00000 -0.02083 -0.02044 -0.40625 D10 2.73364 0.00103 0.00000 -0.01002 -0.00963 2.72401 D11 3.07150 0.00033 0.00000 0.05007 0.05035 3.12185 D12 -0.09224 -0.00020 0.00000 0.06089 0.06117 -0.03107 D13 2.87861 0.00131 0.00000 -0.01176 -0.01152 2.86710 D14 -0.09050 0.00020 0.00000 -0.00121 -0.00116 -0.09166 D15 -0.48701 0.00088 0.00000 -0.10948 -0.10837 -0.59538 D16 2.82706 -0.00024 0.00000 -0.09892 -0.09801 2.72904 D17 1.14325 0.00301 0.00000 -0.01323 -0.01323 1.13002 D18 -1.82586 0.00190 0.00000 -0.00267 -0.00287 -1.82874 D19 0.51137 -0.00085 0.00000 0.15745 0.15688 0.66825 D20 -2.60236 -0.00026 0.00000 0.17573 0.17520 -2.42716 D21 -2.84432 -0.00130 0.00000 0.06340 0.06338 -2.78095 D22 0.32513 -0.00071 0.00000 0.08168 0.08170 0.40683 D23 -1.20655 -0.00266 0.00000 0.08586 0.08653 -1.12003 D24 1.96290 -0.00207 0.00000 0.10414 0.10485 2.06775 D25 -0.83741 -0.00063 0.00000 -0.03301 -0.03320 -0.87061 D26 -2.98128 -0.00045 0.00000 -0.03586 -0.03574 -3.01702 D27 1.25465 -0.00088 0.00000 -0.04900 -0.04893 1.20572 D28 -0.07607 -0.00056 0.00000 -0.08798 -0.08761 -0.16367 D29 3.08822 -0.00002 0.00000 -0.09917 -0.09874 2.98947 D30 3.03665 -0.00117 0.00000 -0.10704 -0.10679 2.92986 D31 -0.08225 -0.00063 0.00000 -0.11823 -0.11793 -0.20018 D32 3.10241 -0.00027 0.00000 -0.01794 -0.01814 3.08428 D33 -0.03619 -0.00031 0.00000 -0.01517 -0.01536 -0.05155 D34 -0.00897 0.00036 0.00000 0.00223 0.00242 -0.00654 D35 3.13562 0.00033 0.00000 0.00500 0.00520 3.14082 D36 -3.12293 0.00027 0.00000 -0.01489 -0.01491 -3.13784 D37 0.00665 0.00030 0.00000 -0.01415 -0.01418 -0.00753 D38 -0.00532 -0.00029 0.00000 -0.00332 -0.00329 -0.00861 D39 3.12425 -0.00027 0.00000 -0.00259 -0.00256 3.12169 D40 1.81726 -0.00023 0.00000 -0.00487 -0.00487 1.81239 Item Value Threshold Converged? Maximum Force 0.008660 0.000450 NO RMS Force 0.001376 0.000300 NO Maximum Displacement 0.305552 0.001800 NO RMS Displacement 0.080367 0.001200 NO Predicted change in Energy= 2.079911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482795 -0.518436 1.720145 2 6 0 0.212508 0.730414 1.177002 3 6 0 -0.679606 -1.508066 -0.123875 4 6 0 0.027994 -1.679991 1.058240 5 1 0 -0.845644 -2.330873 -0.820082 6 1 0 0.652175 1.624726 1.622360 7 6 0 -1.559042 -0.311360 -0.241408 8 6 0 -1.009384 0.930104 0.367756 9 6 0 -2.768248 -0.402872 -0.809643 10 6 0 -1.569516 2.139319 0.218468 11 8 0 0.667642 -0.756527 -1.179610 12 16 0 1.462726 0.380724 -0.693241 13 8 0 2.804446 0.377125 -0.198063 14 1 0 1.162352 -0.616785 2.569377 15 1 0 0.369837 -2.660578 1.372554 16 1 0 -2.461750 2.317668 -0.361838 17 1 0 -1.179225 3.035555 0.675739 18 1 0 -3.462081 0.424075 -0.871827 19 1 0 -3.153441 -1.312152 -1.248817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388411 0.000000 3 C 2.393941 2.738420 0.000000 4 C 1.412152 2.420372 1.388399 0.000000 5 H 3.391523 3.805195 1.090543 2.171401 0.000000 6 H 2.152068 1.091533 3.825881 3.410131 4.884235 7 C 2.838956 2.497113 1.489740 2.465952 2.218610 8 C 2.480690 1.479114 2.509010 2.892321 3.474441 9 C 4.120978 3.757127 2.460519 3.597080 2.722812 10 C 3.678407 2.465647 3.769954 4.224262 4.645987 11 O 2.915379 2.823431 1.869348 2.503978 2.213111 12 S 2.755573 2.276651 2.912266 3.061485 3.563344 13 O 3.141912 2.955293 3.962078 3.676779 4.587299 14 H 1.092092 2.157743 3.382425 2.168112 4.296345 15 H 2.173097 3.400267 2.160767 1.084989 2.528586 16 H 4.587863 3.469736 4.227163 4.919017 4.942744 17 H 4.060042 2.738953 4.640419 4.882628 5.580977 18 H 4.813386 4.218311 3.469115 4.509198 3.799757 19 H 4.760980 4.624531 2.724653 3.947068 2.558815 6 7 8 9 10 6 H 0.000000 7 C 3.480165 0.000000 8 C 2.194837 1.488099 0.000000 9 C 4.661018 1.339195 2.501339 0.000000 10 C 2.677991 2.493477 1.340983 2.992775 0.000000 11 O 3.677179 2.456933 2.837514 3.473800 3.917324 12 S 2.750735 3.132765 2.745699 4.304499 3.621928 13 O 3.082648 4.417683 3.895027 5.660153 4.733959 14 H 2.486261 3.924256 3.457809 5.187788 4.537179 15 H 4.301854 3.441551 3.975534 4.439233 5.303962 16 H 3.756827 2.782297 2.137056 2.774132 1.079187 17 H 2.498110 3.491026 2.134624 4.068677 1.079195 18 H 4.958794 2.135380 2.794343 1.081254 2.777158 19 H 5.599252 2.135079 3.498285 1.080758 4.071166 11 12 13 14 15 11 O 0.000000 12 S 1.470392 0.000000 13 O 2.610466 1.430184 0.000000 14 H 3.784068 3.424899 3.367946 0.000000 15 H 3.198068 3.835549 4.197833 2.497510 0.000000 16 H 4.462345 4.388974 5.614744 5.507918 5.984057 17 H 4.607941 3.987748 4.868306 4.733755 5.943994 18 H 4.306177 4.928234 6.302818 5.857529 5.407024 19 H 3.861888 4.948079 6.281254 5.804154 4.593835 16 17 18 19 16 H 0.000000 17 H 1.799111 0.000000 18 H 2.201464 3.798186 0.000000 19 H 3.800099 5.148203 1.803292 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.528232 -0.425443 1.716637 2 6 0 0.211961 0.790114 1.124963 3 6 0 -0.656617 -1.526951 -0.047950 4 6 0 0.085984 -1.626974 1.120892 5 1 0 -0.819846 -2.384759 -0.701254 6 1 0 0.640212 1.714418 1.517017 7 6 0 -1.569105 -0.358657 -0.195532 8 6 0 -1.035491 0.922550 0.341315 9 6 0 -2.790105 -0.505613 -0.725631 10 6 0 -1.630043 2.109632 0.152693 11 8 0 0.642775 -0.792347 -1.173293 12 16 0 1.421082 0.385093 -0.761071 13 8 0 2.775014 0.436922 -0.303242 14 1 0 1.232176 -0.468012 2.550493 15 1 0 0.460897 -2.583439 1.469914 16 1 0 -2.541492 2.239316 -0.410413 17 1 0 -1.250869 3.035207 0.557911 18 1 0 -3.506219 0.300485 -0.806243 19 1 0 -3.163375 -1.443256 -1.112325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5940869 0.9460181 0.8532257 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.5038739645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2\endoprod_opt_ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.009585 -0.005814 0.004535 Ang= -1.39 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) = 0.648111065772E-02 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468496 -0.011895773 -0.000062001 2 6 0.000817261 0.006867968 -0.005826852 3 6 0.000167734 0.002778451 -0.011725561 4 6 0.009246599 0.003327157 0.011182136 5 1 -0.002400948 -0.001920721 0.000767803 6 1 -0.000431768 0.000170598 0.000756716 7 6 -0.003217776 0.001575537 -0.000849386 8 6 -0.000914974 0.000239628 0.001244420 9 6 0.000733904 0.000448122 -0.000212771 10 6 0.000122812 -0.000442600 -0.000314902 11 8 -0.007668886 -0.009617925 -0.002460252 12 16 0.002722935 0.008298699 0.006529020 13 8 0.001075905 0.000161700 0.000300651 14 1 -0.000477774 -0.000054380 0.000208718 15 1 -0.000428560 0.000077230 0.000597546 16 1 0.000073968 -0.000024622 -0.000071574 17 1 -0.000000081 -0.000030673 0.000015802 18 1 0.000119872 0.000072155 -0.000165291 19 1 -0.000008719 -0.000030550 0.000085776 ------------------------------------------------------------------- Cartesian Forces: Max 0.011895773 RMS 0.003966391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010856785 RMS 0.002550811 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03866 0.00439 0.00690 0.01040 0.01449 Eigenvalues --- 0.01703 0.01775 0.01929 0.02006 0.02157 Eigenvalues --- 0.02262 0.02803 0.03478 0.03875 0.04430 Eigenvalues --- 0.04492 0.06416 0.07829 0.08533 0.08582 Eigenvalues --- 0.08829 0.10184 0.10497 0.10707 0.10814 Eigenvalues --- 0.10931 0.12943 0.13486 0.14955 0.15253 Eigenvalues --- 0.17893 0.18014 0.26014 0.26320 0.26855 Eigenvalues --- 0.26920 0.27263 0.27898 0.27946 0.28074 Eigenvalues --- 0.35081 0.37131 0.37764 0.39432 0.46434 Eigenvalues --- 0.49530 0.57969 0.61675 0.72975 0.75458 Eigenvalues --- 0.77078 Eigenvectors required to have negative eigenvalues: R9 D19 D20 D2 D15 1 -0.75697 0.21553 0.21193 0.19447 -0.19327 D16 D4 D9 R18 D10 1 -0.17060 0.16763 -0.15643 0.13985 -0.12169 RFO step: Lambda0=1.944365092D-03 Lambda=-1.84515668D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03662198 RMS(Int)= 0.00066108 Iteration 2 RMS(Cart)= 0.00100076 RMS(Int)= 0.00025247 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00025247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62372 0.00819 0.00000 -0.00155 -0.00146 2.62226 R2 2.66858 -0.00626 0.00000 0.00070 0.00072 2.66930 R3 2.06376 -0.00013 0.00000 -0.00022 -0.00022 2.06353 R4 2.06270 0.00027 0.00000 0.00025 0.00025 2.06295 R5 2.79512 0.00085 0.00000 -0.00222 -0.00211 2.79301 R6 2.62369 0.01073 0.00000 -0.00017 -0.00025 2.62345 R7 2.06083 0.00132 0.00000 0.00220 0.00220 2.06303 R8 2.81520 0.00233 0.00000 -0.00153 -0.00166 2.81354 R9 3.53256 -0.00572 0.00000 0.14904 0.14904 3.68160 R10 2.05033 -0.00003 0.00000 0.00042 0.00042 2.05075 R11 2.81210 0.00005 0.00000 0.00020 0.00019 2.81229 R12 2.53071 -0.00067 0.00000 0.00042 0.00042 2.53114 R13 2.53409 -0.00049 0.00000 0.00066 0.00066 2.53475 R14 2.04327 -0.00001 0.00000 -0.00014 -0.00014 2.04314 R15 2.04234 -0.00001 0.00000 0.00010 0.00010 2.04243 R16 2.03937 -0.00003 0.00000 0.00024 0.00024 2.03960 R17 2.03938 -0.00002 0.00000 0.00012 0.00012 2.03950 R18 2.77864 0.01086 0.00000 -0.00006 -0.00006 2.77857 R19 2.70266 0.00111 0.00000 -0.00129 -0.00129 2.70136 A1 2.08725 0.00001 0.00000 0.00679 0.00616 2.09342 A2 2.10173 0.00004 0.00000 -0.00164 -0.00144 2.10029 A3 2.08382 -0.00005 0.00000 -0.00201 -0.00182 2.08201 A4 2.09316 -0.00049 0.00000 -0.00047 -0.00045 2.09271 A5 2.09011 0.00065 0.00000 0.01235 0.01171 2.10182 A6 2.03238 -0.00036 0.00000 0.00062 0.00063 2.03301 A7 2.12671 -0.00043 0.00000 -0.00785 -0.00742 2.11929 A8 2.05727 0.00115 0.00000 0.02233 0.02132 2.07858 A9 1.73486 -0.00293 0.00000 -0.03831 -0.03792 1.69694 A10 2.05538 -0.00061 0.00000 -0.00868 -0.00828 2.04710 A11 1.62333 0.00404 0.00000 0.04378 0.04366 1.66700 A12 1.62877 -0.00153 0.00000 -0.02497 -0.02459 1.60419 A13 2.05033 -0.00113 0.00000 0.00974 0.00888 2.05921 A14 2.10150 0.00011 0.00000 -0.00452 -0.00429 2.09721 A15 2.11664 0.00100 0.00000 -0.00032 -0.00011 2.11653 A16 2.00404 -0.00120 0.00000 0.00735 0.00653 2.01057 A17 2.10786 0.00095 0.00000 -0.00201 -0.00161 2.10625 A18 2.17028 0.00027 0.00000 -0.00520 -0.00479 2.16549 A19 2.00036 0.00078 0.00000 0.00963 0.00903 2.00938 A20 2.12670 -0.00002 0.00000 -0.00480 -0.00453 2.12217 A21 2.15607 -0.00075 0.00000 -0.00472 -0.00444 2.15163 A22 2.15501 -0.00004 0.00000 0.00050 0.00049 2.15551 A23 2.15523 -0.00001 0.00000 -0.00053 -0.00053 2.15470 A24 1.97293 0.00005 0.00000 0.00005 0.00005 1.97297 A25 2.15823 -0.00003 0.00000 -0.00014 -0.00014 2.15809 A26 2.15391 -0.00001 0.00000 0.00028 0.00028 2.15420 A27 1.97099 0.00004 0.00000 -0.00015 -0.00015 1.97085 A28 2.11045 -0.01059 0.00000 -0.02867 -0.02867 2.08179 A29 2.23936 0.00040 0.00000 0.00630 0.00630 2.24566 D1 -3.02531 -0.00036 0.00000 -0.02262 -0.02264 -3.04794 D2 0.51632 0.00028 0.00000 -0.05816 -0.05824 0.45808 D3 -0.03892 -0.00031 0.00000 0.00058 0.00062 -0.03829 D4 -2.78048 0.00033 0.00000 -0.03496 -0.03498 -2.81545 D5 -0.00024 -0.00037 0.00000 -0.00522 -0.00515 -0.00539 D6 2.96019 -0.00039 0.00000 0.02461 0.02469 2.98488 D7 -2.98823 -0.00043 0.00000 -0.02821 -0.02819 -3.01642 D8 -0.02781 -0.00045 0.00000 0.00162 0.00165 -0.02616 D9 -0.40625 -0.00062 0.00000 0.04797 0.04807 -0.35818 D10 2.72401 0.00005 0.00000 0.05789 0.05802 2.78202 D11 3.12185 0.00003 0.00000 0.01399 0.01399 3.13585 D12 -0.03107 0.00071 0.00000 0.02391 0.02394 -0.00713 D13 2.86710 0.00009 0.00000 0.05203 0.05220 2.91929 D14 -0.09166 0.00020 0.00000 0.02237 0.02245 -0.06921 D15 -0.59538 0.00038 0.00000 0.07130 0.07165 -0.52373 D16 2.72904 0.00049 0.00000 0.04165 0.04191 2.77095 D17 1.13002 -0.00275 0.00000 0.02646 0.02634 1.15636 D18 -1.82874 -0.00264 0.00000 -0.00320 -0.00340 -1.83214 D19 0.66825 -0.00068 0.00000 -0.07778 -0.07797 0.59027 D20 -2.42716 -0.00114 0.00000 -0.08083 -0.08100 -2.50816 D21 -2.78095 -0.00039 0.00000 -0.05945 -0.05945 -2.84040 D22 0.40683 -0.00085 0.00000 -0.06250 -0.06247 0.34435 D23 -1.12003 0.00331 0.00000 -0.02401 -0.02387 -1.14389 D24 2.06775 0.00286 0.00000 -0.02706 -0.02689 2.04086 D25 -0.87061 -0.00032 0.00000 -0.02351 -0.02384 -0.89445 D26 -3.01702 -0.00031 0.00000 -0.01906 -0.01898 -3.03599 D27 1.20572 0.00007 0.00000 -0.01218 -0.01195 1.19377 D28 -0.16367 0.00082 0.00000 0.01751 0.01761 -0.14606 D29 2.98947 0.00013 0.00000 0.00740 0.00747 2.99695 D30 2.92986 0.00131 0.00000 0.02080 0.02086 2.95072 D31 -0.20018 0.00062 0.00000 0.01069 0.01073 -0.18946 D32 3.08428 0.00041 0.00000 0.00735 0.00731 3.09159 D33 -0.05155 0.00031 0.00000 0.00390 0.00386 -0.04769 D34 -0.00654 -0.00005 0.00000 0.00365 0.00369 -0.00286 D35 3.14082 -0.00016 0.00000 0.00019 0.00023 3.14105 D36 -3.13784 -0.00045 0.00000 -0.00543 -0.00541 3.13994 D37 -0.00753 -0.00039 0.00000 -0.00593 -0.00590 -0.01344 D38 -0.00861 0.00029 0.00000 0.00548 0.00545 -0.00316 D39 3.12169 0.00036 0.00000 0.00498 0.00496 3.12665 D40 1.81239 0.00024 0.00000 0.03580 0.03580 1.84819 Item Value Threshold Converged? Maximum Force 0.010857 0.000450 NO RMS Force 0.002551 0.000300 NO Maximum Displacement 0.147136 0.001800 NO RMS Displacement 0.036607 0.001200 NO Predicted change in Energy= 6.980792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.505842 -0.525548 1.717461 2 6 0 0.196680 0.726877 1.206197 3 6 0 -0.713431 -1.529087 -0.090604 4 6 0 0.047661 -1.688449 1.059455 5 1 0 -0.923505 -2.369375 -0.755139 6 1 0 0.622952 1.621793 1.663525 7 6 0 -1.566593 -0.317127 -0.231957 8 6 0 -1.015438 0.920920 0.383032 9 6 0 -2.762360 -0.389218 -0.831111 10 6 0 -1.564743 2.133163 0.215995 11 8 0 0.684791 -0.754619 -1.204480 12 16 0 1.451721 0.394260 -0.700647 13 8 0 2.797115 0.427859 -0.218717 14 1 0 1.201914 -0.623710 2.553078 15 1 0 0.404589 -2.665811 1.367753 16 1 0 -2.447559 2.312982 -0.378324 17 1 0 -1.174826 3.030466 0.671637 18 1 0 -3.437516 0.450681 -0.918806 19 1 0 -3.152758 -1.293984 -1.275110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387639 0.000000 3 C 2.400587 2.756696 0.000000 4 C 1.412530 2.424364 1.388270 0.000000 5 H 3.399483 3.832549 1.091706 2.167850 0.000000 6 H 2.151208 1.091664 3.845898 3.413731 4.916390 7 C 2.852833 2.503470 1.488863 2.480742 2.213369 8 C 2.487420 1.477999 2.513578 2.897677 3.482805 9 C 4.146680 3.761942 2.458814 3.627459 2.703366 10 C 3.689236 2.461858 3.772375 4.232728 4.650499 11 O 2.936365 2.871315 1.948216 2.530489 2.322921 12 S 2.754630 2.306907 2.959612 3.067087 3.644496 13 O 3.147651 2.980278 4.021192 3.697565 4.685647 14 H 1.091974 2.156077 3.387818 2.167229 4.302215 15 H 2.171008 3.402890 2.160767 1.085211 2.521582 16 H 4.601320 3.466761 4.225101 4.929988 4.938543 17 H 4.069844 2.733734 4.645797 4.890096 5.590809 18 H 4.842829 4.218921 3.467858 4.542670 3.781501 19 H 4.788666 4.632439 2.721882 3.981014 2.529111 6 7 8 9 10 6 H 0.000000 7 C 3.485164 0.000000 8 C 2.194358 1.488202 0.000000 9 C 4.661299 1.339419 2.498468 0.000000 10 C 2.672611 2.490901 1.341332 2.982134 0.000000 11 O 3.725132 2.491170 2.866776 3.486513 3.926505 12 S 2.789804 3.136233 2.745652 4.288279 3.600426 13 O 3.113727 4.426864 3.891114 5.652469 4.703492 14 H 2.483703 3.938913 3.465779 5.217585 4.551559 15 H 4.303337 3.458460 3.981305 4.477438 5.313658 16 H 3.751657 2.777589 2.137399 2.757898 1.079312 17 H 2.490022 3.489462 2.135154 4.058664 1.079258 18 H 4.952508 2.135801 2.789690 1.081182 2.761485 19 H 5.602973 2.135026 3.496194 1.080809 4.060852 11 12 13 14 15 11 O 0.000000 12 S 1.470358 0.000000 13 O 2.613790 1.429500 0.000000 14 H 3.795233 3.418390 3.366498 0.000000 15 H 3.216761 3.839114 4.220410 2.492168 0.000000 16 H 4.461427 4.357725 5.575461 5.525932 5.997659 17 H 4.615719 3.966295 4.831419 4.747811 5.952034 18 H 4.304390 4.894427 6.273856 5.893437 5.450013 19 H 3.875911 4.937753 6.283446 5.836733 4.639111 16 17 18 19 16 H 0.000000 17 H 1.799181 0.000000 18 H 2.177224 3.782138 0.000000 19 H 3.783085 5.138376 1.803301 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547397 -0.473759 1.706908 2 6 0 0.206626 0.759908 1.170734 3 6 0 -0.704030 -1.542865 -0.040592 4 6 0 0.089205 -1.660352 1.092663 5 1 0 -0.919124 -2.403715 -0.676591 6 1 0 0.631588 1.672752 1.592460 7 6 0 -1.578264 -0.347192 -0.191564 8 6 0 -1.029368 0.914641 0.375211 9 6 0 -2.788145 -0.452164 -0.756553 10 6 0 -1.600561 2.114134 0.190482 11 8 0 0.653015 -0.779486 -1.211587 12 16 0 1.415980 0.393213 -0.759244 13 8 0 2.772910 0.458618 -0.314346 14 1 0 1.266501 -0.539509 2.526038 15 1 0 0.468371 -2.623923 1.417387 16 1 0 -2.501194 2.265447 -0.384739 17 1 0 -1.212017 3.028813 0.611427 18 1 0 -3.477597 0.375556 -0.848689 19 1 0 -3.176755 -1.373994 -1.165651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5730419 0.9423847 0.8518963 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7108303681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2\endoprod_opt_ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.010438 -0.001237 0.003253 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.653451689283E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124912 0.000313463 0.000553616 2 6 -0.000306260 -0.000119538 -0.000144674 3 6 -0.000439842 -0.000311865 0.000399247 4 6 -0.000147887 0.000033178 -0.000236266 5 1 0.000286010 0.000293549 0.000016675 6 1 0.000037450 -0.000014252 -0.000071156 7 6 0.000495659 0.000003853 0.000368497 8 6 -0.000064169 -0.000108070 0.000219363 9 6 0.000238100 0.000133939 -0.000595881 10 6 -0.000106932 -0.000003324 0.000040190 11 8 -0.000674546 -0.000194154 -0.000085247 12 16 0.000394415 0.000009604 -0.000109661 13 8 0.000060004 0.000035743 -0.000104696 14 1 0.000169617 -0.000032317 -0.000078115 15 1 0.000193051 -0.000044637 -0.000168938 16 1 0.000008829 0.000001627 0.000016444 17 1 -0.000004107 -0.000001138 -0.000005389 18 1 0.000008322 0.000012316 -0.000013953 19 1 -0.000022802 -0.000007977 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674546 RMS 0.000226723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001367769 RMS 0.000233384 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04219 0.00442 0.00796 0.01051 0.01390 Eigenvalues --- 0.01712 0.01810 0.01937 0.02008 0.02149 Eigenvalues --- 0.02449 0.02843 0.03474 0.03888 0.04430 Eigenvalues --- 0.04493 0.06431 0.07881 0.08533 0.08584 Eigenvalues --- 0.08840 0.10203 0.10517 0.10719 0.10820 Eigenvalues --- 0.10953 0.12969 0.13579 0.14957 0.15277 Eigenvalues --- 0.17906 0.18077 0.26016 0.26325 0.26855 Eigenvalues --- 0.26920 0.27269 0.27907 0.27947 0.28075 Eigenvalues --- 0.35292 0.37222 0.37809 0.39463 0.46443 Eigenvalues --- 0.49539 0.58046 0.61794 0.73019 0.75461 Eigenvalues --- 0.77081 Eigenvectors required to have negative eigenvalues: R9 D20 D19 D15 D2 1 -0.74161 0.22435 0.22423 -0.20150 0.19744 D16 D4 D9 R18 D10 1 -0.17743 0.17101 -0.15830 0.13895 -0.12887 RFO step: Lambda0=5.327851260D-06 Lambda=-7.11124641D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01464063 RMS(Int)= 0.00005264 Iteration 2 RMS(Cart)= 0.00008702 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62226 0.00000 0.00000 0.00024 0.00024 2.62250 R2 2.66930 0.00031 0.00000 -0.00056 -0.00056 2.66874 R3 2.06353 0.00005 0.00000 0.00002 0.00002 2.06355 R4 2.06295 -0.00003 0.00000 -0.00018 -0.00018 2.06277 R5 2.79301 -0.00019 0.00000 -0.00073 -0.00074 2.79227 R6 2.62345 -0.00007 0.00000 0.00091 0.00092 2.62437 R7 2.06303 -0.00029 0.00000 -0.00083 -0.00083 2.06219 R8 2.81354 -0.00023 0.00000 0.00028 0.00028 2.81383 R9 3.68160 -0.00005 0.00000 -0.02995 -0.02995 3.65165 R10 2.05075 0.00006 0.00000 0.00010 0.00010 2.05085 R11 2.81229 -0.00019 0.00000 -0.00017 -0.00018 2.81211 R12 2.53114 0.00007 0.00000 0.00017 0.00017 2.53130 R13 2.53475 0.00003 0.00000 0.00004 0.00004 2.53479 R14 2.04314 0.00001 0.00000 0.00002 0.00002 2.04315 R15 2.04243 0.00001 0.00000 0.00001 0.00001 2.04244 R16 2.03960 -0.00002 0.00000 -0.00011 -0.00011 2.03949 R17 2.03950 0.00000 0.00000 -0.00003 -0.00003 2.03947 R18 2.77857 0.00020 0.00000 0.00154 0.00154 2.78012 R19 2.70136 0.00002 0.00000 -0.00018 -0.00018 2.70118 A1 2.09342 -0.00019 0.00000 -0.00127 -0.00128 2.09213 A2 2.10029 0.00011 0.00000 0.00042 0.00042 2.10072 A3 2.08201 0.00007 0.00000 0.00034 0.00034 2.08235 A4 2.09271 -0.00006 0.00000 -0.00061 -0.00060 2.09211 A5 2.10182 0.00014 0.00000 -0.00039 -0.00042 2.10140 A6 2.03301 -0.00004 0.00000 -0.00019 -0.00018 2.03283 A7 2.11929 0.00007 0.00000 -0.00017 -0.00016 2.11913 A8 2.07858 -0.00003 0.00000 0.00083 0.00083 2.07941 A9 1.69694 0.00052 0.00000 0.00652 0.00652 1.70346 A10 2.04710 0.00002 0.00000 0.00050 0.00049 2.04758 A11 1.66700 -0.00057 0.00000 -0.00723 -0.00723 1.65977 A12 1.60419 -0.00017 0.00000 -0.00342 -0.00343 1.60076 A13 2.05921 0.00006 0.00000 -0.00007 -0.00008 2.05913 A14 2.09721 0.00005 0.00000 0.00069 0.00069 2.09789 A15 2.11653 -0.00010 0.00000 -0.00140 -0.00140 2.11512 A16 2.01057 0.00020 0.00000 0.00030 0.00026 2.01083 A17 2.10625 -0.00007 0.00000 0.00002 0.00002 2.10627 A18 2.16549 -0.00012 0.00000 0.00005 0.00004 2.16554 A19 2.00938 -0.00005 0.00000 -0.00028 -0.00031 2.00908 A20 2.12217 0.00008 0.00000 0.00043 0.00044 2.12261 A21 2.15163 -0.00003 0.00000 -0.00015 -0.00013 2.15149 A22 2.15551 -0.00002 0.00000 -0.00014 -0.00014 2.15537 A23 2.15470 0.00002 0.00000 0.00012 0.00012 2.15482 A24 1.97297 -0.00001 0.00000 0.00002 0.00002 1.97299 A25 2.15809 0.00000 0.00000 0.00011 0.00011 2.15820 A26 2.15420 0.00000 0.00000 -0.00011 -0.00011 2.15409 A27 1.97085 -0.00001 0.00000 -0.00001 -0.00001 1.97083 A28 2.08179 0.00137 0.00000 0.00481 0.00481 2.08660 A29 2.24566 0.00003 0.00000 -0.00016 -0.00016 2.24550 D1 -3.04794 0.00003 0.00000 0.00153 0.00153 -3.04642 D2 0.45808 -0.00006 0.00000 0.00532 0.00532 0.46340 D3 -0.03829 -0.00005 0.00000 -0.00291 -0.00291 -0.04120 D4 -2.81545 -0.00015 0.00000 0.00088 0.00088 -2.81457 D5 -0.00539 -0.00001 0.00000 0.00314 0.00314 -0.00225 D6 2.98488 -0.00001 0.00000 -0.00271 -0.00271 2.98216 D7 -3.01642 0.00007 0.00000 0.00753 0.00752 -3.00890 D8 -0.02616 0.00007 0.00000 0.00168 0.00168 -0.02449 D9 -0.35818 -0.00002 0.00000 -0.01495 -0.01495 -0.37313 D10 2.78202 0.00001 0.00000 -0.01096 -0.01096 2.77106 D11 3.13585 -0.00010 0.00000 -0.01120 -0.01120 3.12465 D12 -0.00713 -0.00008 0.00000 -0.00721 -0.00722 -0.01435 D13 2.91929 -0.00001 0.00000 -0.00612 -0.00612 2.91318 D14 -0.06921 -0.00002 0.00000 -0.00040 -0.00040 -0.06961 D15 -0.52373 0.00022 0.00000 -0.00157 -0.00156 -0.52530 D16 2.77095 0.00020 0.00000 0.00416 0.00415 2.77511 D17 1.15636 0.00032 0.00000 -0.00164 -0.00163 1.15473 D18 -1.83214 0.00030 0.00000 0.00408 0.00408 -1.82806 D19 0.59027 -0.00020 0.00000 -0.00831 -0.00832 0.58195 D20 -2.50816 -0.00027 0.00000 -0.01729 -0.01729 -2.52546 D21 -2.84040 0.00002 0.00000 -0.00406 -0.00406 -2.84446 D22 0.34435 -0.00004 0.00000 -0.01304 -0.01304 0.33131 D23 -1.14389 -0.00071 0.00000 -0.01398 -0.01398 -1.15787 D24 2.04086 -0.00077 0.00000 -0.02296 -0.02296 2.01790 D25 -0.89445 0.00019 0.00000 0.00145 0.00145 -0.89300 D26 -3.03599 0.00013 0.00000 0.00188 0.00190 -3.03409 D27 1.19377 0.00019 0.00000 0.00245 0.00244 1.19621 D28 -0.14606 0.00008 0.00000 0.01551 0.01551 -0.13055 D29 2.99695 0.00005 0.00000 0.01145 0.01145 3.00840 D30 2.95072 0.00015 0.00000 0.02483 0.02483 2.97555 D31 -0.18946 0.00012 0.00000 0.02077 0.02077 -0.16869 D32 3.09159 0.00006 0.00000 0.00605 0.00605 3.09763 D33 -0.04769 0.00005 0.00000 0.00675 0.00675 -0.04094 D34 -0.00286 -0.00002 0.00000 -0.00377 -0.00377 -0.00662 D35 3.14105 -0.00003 0.00000 -0.00306 -0.00306 3.13799 D36 3.13994 -0.00001 0.00000 -0.00075 -0.00075 3.13919 D37 -0.01344 -0.00001 0.00000 -0.00226 -0.00226 -0.01570 D38 -0.00316 0.00002 0.00000 0.00357 0.00357 0.00041 D39 3.12665 0.00001 0.00000 0.00205 0.00205 3.12871 D40 1.84819 0.00026 0.00000 0.00311 0.00311 1.85130 Item Value Threshold Converged? Maximum Force 0.001368 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.049154 0.001800 NO RMS Displacement 0.014648 0.001200 NO Predicted change in Energy=-3.305088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.508393 -0.521848 1.721855 2 6 0 0.199410 0.728729 1.205635 3 6 0 -0.713609 -1.529005 -0.082489 4 6 0 0.046786 -1.685913 1.068954 5 1 0 -0.921291 -2.370098 -0.746034 6 1 0 0.629073 1.624678 1.657509 7 6 0 -1.564741 -0.316129 -0.229678 8 6 0 -1.017688 0.921192 0.390187 9 6 0 -2.751437 -0.384737 -0.847195 10 6 0 -1.572439 2.131865 0.229739 11 8 0 0.667213 -0.766555 -1.198756 12 16 0 1.442187 0.384501 -0.710045 13 8 0 2.792978 0.418304 -0.243762 14 1 0 1.209348 -0.617819 2.553648 15 1 0 0.404160 -2.663055 1.377619 16 1 0 -2.458804 2.310299 -0.359585 17 1 0 -1.184406 3.028905 0.687464 18 1 0 -3.422789 0.457122 -0.944817 19 1 0 -3.137807 -1.288364 -1.297011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387767 0.000000 3 C 2.400691 2.755038 0.000000 4 C 1.412236 2.423318 1.388756 0.000000 5 H 3.398603 3.829845 1.091265 2.167825 0.000000 6 H 2.150878 1.091570 3.843970 3.412545 4.913133 7 C 2.854591 2.502814 1.489012 2.481889 2.213468 8 C 2.486891 1.477608 2.513832 2.896692 3.483228 9 C 4.152747 3.763165 2.459037 3.632456 2.702096 10 C 3.687609 2.461830 3.773201 4.231028 4.652289 11 O 2.935145 2.869810 1.932370 2.524412 2.302097 12 S 2.758184 2.309290 2.950049 3.065713 3.629757 13 O 3.157034 2.987259 4.014247 3.700341 4.671536 14 H 1.091983 2.156457 3.387809 2.167185 4.300931 15 H 2.171206 3.402309 2.160415 1.085264 2.520426 16 H 4.599751 3.466609 4.226434 4.928328 4.941599 17 H 4.067356 2.733909 4.646399 4.887830 5.592261 18 H 4.850126 4.221202 3.468136 4.548167 3.780236 19 H 4.795402 4.633456 2.722077 3.987163 2.527186 6 7 8 9 10 6 H 0.000000 7 C 3.484397 0.000000 8 C 2.193814 1.488107 0.000000 9 C 4.662525 1.339508 2.498489 0.000000 10 C 2.672531 2.490742 1.341351 2.980454 0.000000 11 O 3.725278 2.474593 2.865679 3.457824 3.931599 12 S 2.793655 3.124620 2.747641 4.265796 3.608940 13 O 3.122924 4.419197 3.895634 5.634673 4.713530 14 H 2.483662 3.941255 3.465373 5.225694 4.549687 15 H 4.302741 3.459485 3.980389 4.483115 5.311857 16 H 3.751497 2.777472 2.137427 2.754382 1.079252 17 H 2.490291 3.489278 2.135094 4.057551 1.079242 18 H 4.955086 2.135810 2.789643 1.081190 2.758286 19 H 5.603962 2.135176 3.496237 1.080813 4.059471 11 12 13 14 15 11 O 0.000000 12 S 1.471174 0.000000 13 O 2.614342 1.429405 0.000000 14 H 3.794281 3.422068 3.377415 0.000000 15 H 3.209925 3.837113 4.222571 2.492863 0.000000 16 H 4.465783 4.364545 5.583393 5.524142 5.995723 17 H 4.625131 3.980565 4.847887 4.744608 5.949645 18 H 4.276680 4.871180 6.255298 5.903513 5.456625 19 H 3.841890 4.911146 6.260692 5.845936 4.646391 16 17 18 19 16 H 0.000000 17 H 1.799110 0.000000 18 H 2.169339 3.780049 0.000000 19 H 3.780237 5.137385 1.803324 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.552680 -0.450497 1.717050 2 6 0 0.204417 0.774690 1.166119 3 6 0 -0.690082 -1.544943 -0.021067 4 6 0 0.100885 -1.645896 1.115956 5 1 0 -0.895331 -2.412718 -0.650113 6 1 0 0.625277 1.694544 1.576327 7 6 0 -1.570557 -0.355890 -0.188627 8 6 0 -1.035739 0.913334 0.374844 9 6 0 -2.769935 -0.470594 -0.773962 10 6 0 -1.620258 2.105894 0.186800 11 8 0 0.646782 -0.793153 -1.196506 12 16 0 1.408130 0.390066 -0.766745 13 8 0 2.768650 0.468155 -0.335367 14 1 0 1.275265 -0.502906 2.534088 15 1 0 0.486622 -2.604076 1.448966 16 1 0 -2.524136 2.245261 -0.386234 17 1 0 -1.240891 3.026176 0.603843 18 1 0 -3.461505 0.353210 -0.883739 19 1 0 -3.147309 -1.397147 -1.182919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5683130 0.9437058 0.8553259 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8295152227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2\endoprod_opt_ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.004783 -0.000401 -0.002867 Ang= 0.64 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) = 0.648668040702E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036261 -0.000985947 0.000056769 2 6 0.000114827 0.000480761 -0.000654384 3 6 0.000011254 0.000355083 -0.000903444 4 6 0.000828775 0.000293056 0.000960238 5 1 -0.000215173 -0.000192938 0.000115620 6 1 0.000062173 0.000019091 -0.000084793 7 6 -0.000335800 0.000056371 0.000278029 8 6 0.000001734 -0.000050382 -0.000061148 9 6 0.000178398 0.000094487 -0.000355741 10 6 -0.000134157 0.000002841 0.000177497 11 8 -0.000817067 -0.000919843 -0.000363344 12 16 0.000365690 0.000835809 0.000720783 13 8 -0.000015984 0.000015745 0.000088142 14 1 -0.000006488 -0.000020415 0.000006459 15 1 0.000008842 0.000002434 0.000032555 16 1 -0.000002720 0.000009647 0.000005068 17 1 0.000003526 -0.000001944 -0.000006967 18 1 0.000000013 0.000007980 -0.000026455 19 1 -0.000011581 -0.000001835 0.000015118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985947 RMS 0.000370392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001545184 RMS 0.000293764 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04730 0.00060 0.00560 0.01011 0.01208 Eigenvalues --- 0.01708 0.01801 0.01936 0.02008 0.02134 Eigenvalues --- 0.02485 0.02847 0.03469 0.03934 0.04431 Eigenvalues --- 0.04498 0.06433 0.07906 0.08533 0.08584 Eigenvalues --- 0.08829 0.10192 0.10516 0.10717 0.10821 Eigenvalues --- 0.10951 0.12984 0.13594 0.14960 0.15277 Eigenvalues --- 0.17907 0.18087 0.26017 0.26327 0.26855 Eigenvalues --- 0.26920 0.27267 0.27906 0.27946 0.28075 Eigenvalues --- 0.34914 0.37214 0.37770 0.39447 0.46381 Eigenvalues --- 0.49540 0.58048 0.61734 0.73028 0.75462 Eigenvalues --- 0.77081 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D15 D19 1 -0.78773 -0.20589 0.20230 -0.18965 0.16943 D4 D10 D16 R18 D20 1 0.16679 -0.16028 -0.15249 0.15089 0.13056 RFO step: Lambda0=2.281123247D-05 Lambda=-2.62096207D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11106808 RMS(Int)= 0.00291542 Iteration 2 RMS(Cart)= 0.00501607 RMS(Int)= 0.00056538 Iteration 3 RMS(Cart)= 0.00000964 RMS(Int)= 0.00056534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62250 0.00067 0.00000 -0.00157 -0.00135 2.62115 R2 2.66874 -0.00062 0.00000 0.00027 0.00079 2.66953 R3 2.06355 0.00000 0.00000 0.00026 0.00026 2.06381 R4 2.06277 0.00001 0.00000 0.00022 0.00022 2.06298 R5 2.79227 0.00006 0.00000 -0.00068 -0.00096 2.79132 R6 2.62437 0.00089 0.00000 -0.00204 -0.00177 2.62260 R7 2.06219 0.00012 0.00000 0.00203 0.00203 2.06422 R8 2.81383 0.00013 0.00000 -0.00142 -0.00159 2.81224 R9 3.65165 -0.00062 0.00000 0.05819 0.05819 3.70984 R10 2.05085 0.00001 0.00000 0.00054 0.00054 2.05140 R11 2.81211 -0.00008 0.00000 -0.00025 -0.00076 2.81135 R12 2.53130 0.00002 0.00000 0.00120 0.00120 2.53251 R13 2.53479 0.00004 0.00000 0.00047 0.00047 2.53526 R14 2.04315 0.00001 0.00000 -0.00004 -0.00004 2.04312 R15 2.04244 0.00000 0.00000 0.00008 0.00008 2.04252 R16 2.03949 0.00000 0.00000 0.00002 0.00002 2.03951 R17 2.03947 0.00000 0.00000 0.00017 0.00017 2.03964 R18 2.78012 0.00112 0.00000 -0.00013 -0.00013 2.77999 R19 2.70118 0.00001 0.00000 0.00088 0.00088 2.70207 A1 2.09213 -0.00004 0.00000 -0.00453 -0.00513 2.08700 A2 2.10072 0.00004 0.00000 0.00276 0.00302 2.10374 A3 2.08235 0.00000 0.00000 0.00083 0.00116 2.08351 A4 2.09211 -0.00006 0.00000 0.00357 0.00419 2.09630 A5 2.10140 0.00012 0.00000 -0.00980 -0.01135 2.09006 A6 2.03283 -0.00007 0.00000 0.00223 0.00306 2.03589 A7 2.11913 -0.00011 0.00000 -0.00843 -0.00799 2.11114 A8 2.07941 0.00024 0.00000 0.01643 0.01538 2.09479 A9 1.70346 -0.00040 0.00000 -0.00269 -0.00247 1.70099 A10 2.04758 -0.00010 0.00000 -0.00455 -0.00401 2.04358 A11 1.65977 0.00052 0.00000 0.01193 0.01185 1.67161 A12 1.60076 -0.00023 0.00000 -0.02144 -0.02142 1.57933 A13 2.05913 -0.00018 0.00000 0.00015 -0.00036 2.05877 A14 2.09789 0.00003 0.00000 -0.00112 -0.00085 2.09705 A15 2.11512 0.00013 0.00000 -0.00040 -0.00016 2.11496 A16 2.01083 -0.00017 0.00000 0.00059 -0.00211 2.00872 A17 2.10627 0.00009 0.00000 0.00033 0.00133 2.10760 A18 2.16554 0.00009 0.00000 0.00031 0.00132 2.16685 A19 2.00908 0.00004 0.00000 0.00454 0.00184 2.01091 A20 2.12261 -0.00004 0.00000 -0.00673 -0.00554 2.11708 A21 2.15149 0.00001 0.00000 0.00225 0.00344 2.15493 A22 2.15537 0.00001 0.00000 0.00093 0.00093 2.15630 A23 2.15482 0.00000 0.00000 -0.00068 -0.00068 2.15413 A24 1.97299 -0.00001 0.00000 -0.00025 -0.00025 1.97274 A25 2.15820 0.00001 0.00000 0.00106 0.00106 2.15926 A26 2.15409 -0.00001 0.00000 -0.00070 -0.00070 2.15339 A27 1.97083 -0.00001 0.00000 -0.00036 -0.00036 1.97047 A28 2.08660 -0.00155 0.00000 -0.01674 -0.01674 2.06986 A29 2.24550 0.00008 0.00000 -0.00318 -0.00318 2.24232 D1 -3.04642 0.00005 0.00000 0.01513 0.01467 -3.03174 D2 0.46340 0.00010 0.00000 0.02714 0.02654 0.48994 D3 -0.04120 -0.00003 0.00000 0.00714 0.00699 -0.03421 D4 -2.81457 0.00002 0.00000 0.01915 0.01886 -2.79572 D5 -0.00225 -0.00004 0.00000 0.02740 0.02737 0.02512 D6 2.98216 -0.00014 0.00000 0.01771 0.01795 3.00011 D7 -3.00890 0.00004 0.00000 0.03515 0.03481 -2.97409 D8 -0.02449 -0.00006 0.00000 0.02546 0.02539 0.00090 D9 -0.37313 -0.00019 0.00000 -0.11728 -0.11739 -0.49052 D10 2.77106 -0.00011 0.00000 -0.14359 -0.14360 2.62746 D11 3.12465 -0.00014 0.00000 -0.10604 -0.10629 3.01836 D12 -0.01435 -0.00006 0.00000 -0.13236 -0.13250 -0.14684 D13 2.91318 -0.00010 0.00000 -0.00854 -0.00823 2.90495 D14 -0.06961 0.00001 0.00000 0.00132 0.00137 -0.06824 D15 -0.52530 0.00001 0.00000 0.00425 0.00473 -0.52057 D16 2.77511 0.00012 0.00000 0.01411 0.01432 2.78942 D17 1.15473 -0.00044 0.00000 -0.01898 -0.01878 1.13594 D18 -1.82806 -0.00033 0.00000 -0.00912 -0.00919 -1.83725 D19 0.58195 -0.00009 0.00000 -0.09635 -0.09643 0.48553 D20 -2.52546 -0.00025 0.00000 -0.13484 -0.13497 -2.66043 D21 -2.84446 0.00001 0.00000 -0.08493 -0.08481 -2.92927 D22 0.33131 -0.00014 0.00000 -0.12341 -0.12335 0.20796 D23 -1.15787 0.00047 0.00000 -0.08309 -0.08291 -1.24078 D24 2.01790 0.00032 0.00000 -0.12157 -0.12145 1.89645 D25 -0.89300 -0.00009 0.00000 -0.02334 -0.02289 -0.91589 D26 -3.03409 -0.00002 0.00000 -0.01675 -0.01676 -3.05086 D27 1.19621 0.00006 0.00000 -0.01063 -0.01106 1.18515 D28 -0.13055 0.00020 0.00000 0.14515 0.14506 0.01451 D29 3.00840 0.00011 0.00000 0.17193 0.17189 -3.10290 D30 2.97555 0.00036 0.00000 0.18511 0.18508 -3.12255 D31 -0.16869 0.00027 0.00000 0.21190 0.21191 0.04322 D32 3.09763 0.00010 0.00000 0.03038 0.03041 3.12804 D33 -0.04094 0.00010 0.00000 0.03205 0.03208 -0.00887 D34 -0.00662 -0.00006 0.00000 -0.01167 -0.01170 -0.01832 D35 3.13799 -0.00007 0.00000 -0.01000 -0.01003 3.12795 D36 3.13919 -0.00004 0.00000 0.02574 0.02571 -3.11829 D37 -0.01570 -0.00004 0.00000 0.02549 0.02545 0.00975 D38 0.00041 0.00005 0.00000 -0.00276 -0.00272 -0.00230 D39 3.12871 0.00005 0.00000 -0.00301 -0.00297 3.12573 D40 1.85130 -0.00018 0.00000 -0.01145 -0.01145 1.83986 Item Value Threshold Converged? Maximum Force 0.001545 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.381992 0.001800 NO RMS Displacement 0.112129 0.001200 NO Predicted change in Energy=-1.564482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543472 -0.485850 1.707950 2 6 0 0.238788 0.745508 1.146849 3 6 0 -0.748772 -1.539005 -0.018586 4 6 0 0.027502 -1.664609 1.124947 5 1 0 -0.989051 -2.409567 -0.633067 6 1 0 0.713536 1.652566 1.525842 7 6 0 -1.560856 -0.311051 -0.236089 8 6 0 -1.026943 0.920297 0.405766 9 6 0 -2.682830 -0.352089 -0.967853 10 6 0 -1.645986 2.109426 0.354322 11 8 0 0.653126 -0.841994 -1.203015 12 16 0 1.427449 0.329344 -0.764214 13 8 0 2.772924 0.376787 -0.282568 14 1 0 1.281676 -0.563170 2.509076 15 1 0 0.362831 -2.636786 1.472581 16 1 0 -2.581450 2.276190 -0.157444 17 1 0 -1.264495 2.998692 0.832473 18 1 0 -3.312756 0.508676 -1.144512 19 1 0 -3.053625 -1.251296 -1.439220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387051 0.000000 3 C 2.399990 2.748183 0.000000 4 C 1.412653 2.419460 1.387820 0.000000 5 H 3.395537 3.824943 1.092337 2.163090 0.000000 6 H 2.152884 1.091684 3.835325 3.411012 4.905162 7 C 2.870199 2.503509 1.488173 2.491470 2.210955 8 C 2.477728 1.477102 2.511099 2.882848 3.488353 9 C 4.193666 3.769951 2.459768 3.667209 2.685923 10 C 3.655338 2.457793 3.775593 4.199734 4.672023 11 O 2.934719 2.865956 1.963164 2.547059 2.340699 12 S 2.749099 2.288727 2.963549 3.082957 3.654901 13 O 3.110749 2.932752 4.017746 3.699424 4.694579 14 H 1.092120 2.157757 3.385859 2.168394 4.294001 15 H 2.171302 3.400206 2.159713 1.085552 2.512562 16 H 4.568775 3.463800 4.234821 4.897046 4.971748 17 H 4.022094 2.726817 4.645531 4.847801 5.610075 18 H 4.898583 4.233189 3.469109 4.585950 3.765278 19 H 4.840422 4.638422 2.722742 4.029779 2.500788 6 7 8 9 10 6 H 0.000000 7 C 3.483253 0.000000 8 C 2.195462 1.487703 0.000000 9 C 4.666096 1.340144 2.499551 0.000000 10 C 2.673672 2.492899 1.341599 2.980310 0.000000 11 O 3.697720 2.473573 2.918300 3.379927 4.052418 12 S 2.739515 3.101449 2.782466 4.171356 3.723683 13 O 3.023084 4.388272 3.899769 5.546722 4.788991 14 H 2.489782 3.959733 3.457500 5.277395 4.511867 15 H 4.303994 3.468309 3.965149 4.522345 5.273744 16 H 3.752238 2.782376 2.138257 2.752252 1.079262 17 H 2.491069 3.490566 2.135002 4.059627 1.079332 18 H 4.964907 2.136899 2.792442 1.081171 2.754456 19 H 5.604953 2.135402 3.496745 1.080856 4.061120 11 12 13 14 15 11 O 0.000000 12 S 1.471106 0.000000 13 O 2.612698 1.429873 0.000000 14 H 3.775240 3.395917 3.301608 0.000000 15 H 3.234867 3.864529 4.239189 2.493688 0.000000 16 H 4.612892 4.497739 5.682668 5.485985 5.955091 17 H 4.750931 4.113562 4.941503 4.688373 5.900554 18 H 4.189982 4.758816 6.147832 5.967107 5.500276 19 H 3.736753 4.799383 6.159316 5.904015 4.697908 16 17 18 19 16 H 0.000000 17 H 1.798976 0.000000 18 H 2.152492 3.782066 0.000000 19 H 3.782732 5.140425 1.803192 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591115 -0.236766 1.739762 2 6 0 0.210386 0.901998 1.045375 3 6 0 -0.666545 -1.553129 0.175975 4 6 0 0.132512 -1.501739 1.309514 5 1 0 -0.867439 -2.501527 -0.327397 6 1 0 0.639820 1.871334 1.305655 7 6 0 -1.548510 -0.404286 -0.166013 8 6 0 -1.074024 0.920720 0.316148 9 6 0 -2.677314 -0.590835 -0.863859 10 6 0 -1.758632 2.060887 0.139457 11 8 0 0.676751 -0.926819 -1.111390 12 16 0 1.391535 0.327564 -0.828974 13 8 0 2.739377 0.502909 -0.384999 14 1 0 1.344369 -0.179836 2.528491 15 1 0 0.526296 -2.406996 1.761032 16 1 0 -2.709444 2.116225 -0.368188 17 1 0 -1.419833 3.019294 0.502263 18 1 0 -3.356488 0.208398 -1.126311 19 1 0 -3.004783 -1.557732 -1.218996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5510372 0.9397843 0.8631904 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7622861254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2\endoprod_opt_ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998852 0.045807 0.000187 -0.013981 Ang= 5.49 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) = 0.667093772995E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000480406 -0.001128250 0.000437253 2 6 0.000294824 0.001647358 0.000260905 3 6 -0.001553780 -0.001328515 0.000754487 4 6 0.000429403 0.000215798 -0.001139270 5 1 0.000362795 0.000420521 -0.000137562 6 1 -0.000549393 0.000316404 0.001034494 7 6 0.001647072 -0.000025681 -0.000951157 8 6 -0.001477079 0.000861028 -0.000179125 9 6 -0.000150708 0.000018594 0.000614567 10 6 0.000311797 -0.000397625 -0.000470477 11 8 -0.000440565 0.000427167 0.000449880 12 16 -0.000763898 -0.001070284 -0.000065465 13 8 0.001461707 0.000091390 -0.000671033 14 1 -0.000204945 0.000010775 0.000133890 15 1 0.000017486 0.000003532 -0.000031086 16 1 0.000030550 -0.000053835 -0.000070206 17 1 0.000016278 0.000010139 0.000017008 18 1 0.000048660 0.000001870 0.000050226 19 1 0.000039392 -0.000020383 -0.000037328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001647358 RMS 0.000663297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004728181 RMS 0.000821613 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04646 0.00163 0.00584 0.01011 0.01181 Eigenvalues --- 0.01706 0.01799 0.01935 0.02003 0.02140 Eigenvalues --- 0.02421 0.02841 0.03497 0.04153 0.04433 Eigenvalues --- 0.04527 0.06466 0.07934 0.08533 0.08584 Eigenvalues --- 0.08842 0.10185 0.10508 0.10714 0.10819 Eigenvalues --- 0.10942 0.12980 0.13631 0.14967 0.15245 Eigenvalues --- 0.17912 0.18143 0.26021 0.26327 0.26855 Eigenvalues --- 0.26920 0.27271 0.27905 0.27946 0.28075 Eigenvalues --- 0.34899 0.37208 0.37760 0.39477 0.46375 Eigenvalues --- 0.49538 0.58037 0.61736 0.73156 0.75469 Eigenvalues --- 0.77086 Eigenvectors required to have negative eigenvalues: R9 D2 D9 D15 D19 1 0.79790 -0.19357 0.19189 0.17790 -0.16482 D4 R18 D16 D10 D20 1 -0.16439 -0.15589 0.14962 0.14709 -0.13193 RFO step: Lambda0=1.963915871D-05 Lambda=-4.70968313D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04506155 RMS(Int)= 0.00057189 Iteration 2 RMS(Cart)= 0.00097738 RMS(Int)= 0.00009594 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00009594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62115 0.00168 0.00000 0.00181 0.00182 2.62296 R2 2.66953 0.00092 0.00000 -0.00102 -0.00095 2.66858 R3 2.06381 -0.00004 0.00000 -0.00042 -0.00042 2.06339 R4 2.06298 0.00038 0.00000 -0.00001 -0.00001 2.06298 R5 2.79132 0.00076 0.00000 0.00170 0.00162 2.79294 R6 2.62260 -0.00022 0.00000 0.00116 0.00122 2.62382 R7 2.06422 -0.00034 0.00000 -0.00156 -0.00156 2.06266 R8 2.81224 -0.00006 0.00000 0.00054 0.00055 2.81279 R9 3.70984 0.00016 0.00000 -0.04214 -0.04214 3.66770 R10 2.05140 -0.00001 0.00000 -0.00019 -0.00019 2.05120 R11 2.81135 0.00022 0.00000 0.00068 0.00061 2.81196 R12 2.53251 -0.00029 0.00000 -0.00033 -0.00033 2.53218 R13 2.53526 -0.00054 0.00000 -0.00056 -0.00056 2.53469 R14 2.04312 -0.00004 0.00000 -0.00003 -0.00003 2.04308 R15 2.04252 0.00002 0.00000 -0.00001 -0.00001 2.04251 R16 2.03951 0.00000 0.00000 0.00007 0.00007 2.03958 R17 2.03964 0.00002 0.00000 -0.00003 -0.00003 2.03961 R18 2.77999 -0.00063 0.00000 0.00068 0.00068 2.78067 R19 2.70207 0.00115 0.00000 -0.00039 -0.00039 2.70168 A1 2.08700 0.00024 0.00000 0.00400 0.00385 2.09085 A2 2.10374 -0.00010 0.00000 -0.00216 -0.00211 2.10163 A3 2.08351 -0.00006 0.00000 -0.00059 -0.00052 2.08299 A4 2.09630 0.00034 0.00000 -0.00293 -0.00280 2.09350 A5 2.09006 -0.00065 0.00000 0.00589 0.00558 2.09563 A6 2.03589 0.00026 0.00000 -0.00291 -0.00273 2.03316 A7 2.11114 0.00068 0.00000 0.00328 0.00334 2.11448 A8 2.09479 -0.00069 0.00000 -0.00411 -0.00423 2.09055 A9 1.70099 0.00097 0.00000 -0.00096 -0.00096 1.70003 A10 2.04358 0.00002 0.00000 0.00091 0.00098 2.04455 A11 1.67161 -0.00146 0.00000 -0.00198 -0.00198 1.66963 A12 1.57933 0.00039 0.00000 0.00254 0.00253 1.58186 A13 2.05877 0.00048 0.00000 0.00270 0.00260 2.06137 A14 2.09705 -0.00009 0.00000 -0.00001 0.00001 2.09706 A15 2.11496 -0.00027 0.00000 -0.00093 -0.00090 2.11406 A16 2.00872 0.00130 0.00000 0.00489 0.00451 2.01322 A17 2.10760 -0.00048 0.00000 -0.00186 -0.00171 2.10589 A18 2.16685 -0.00081 0.00000 -0.00298 -0.00283 2.16402 A19 2.01091 -0.00021 0.00000 0.00093 0.00046 2.01137 A20 2.11708 0.00043 0.00000 0.00199 0.00219 2.11927 A21 2.15493 -0.00022 0.00000 -0.00265 -0.00245 2.15249 A22 2.15630 -0.00006 0.00000 -0.00045 -0.00046 2.15585 A23 2.15413 0.00000 0.00000 0.00030 0.00030 2.15443 A24 1.97274 0.00006 0.00000 0.00016 0.00016 1.97290 A25 2.15926 -0.00009 0.00000 -0.00064 -0.00064 2.15862 A26 2.15339 0.00003 0.00000 0.00040 0.00040 2.15379 A27 1.97047 0.00006 0.00000 0.00025 0.00025 1.97071 A28 2.06986 0.00473 0.00000 0.01109 0.01109 2.08096 A29 2.24232 -0.00026 0.00000 0.00325 0.00325 2.24557 D1 -3.03174 -0.00066 0.00000 -0.01768 -0.01779 -3.04953 D2 0.48994 -0.00056 0.00000 -0.01723 -0.01737 0.47257 D3 -0.03421 -0.00009 0.00000 -0.00767 -0.00772 -0.04193 D4 -2.79572 0.00000 0.00000 -0.00722 -0.00730 -2.80301 D5 0.02512 -0.00008 0.00000 -0.01575 -0.01578 0.00934 D6 3.00011 0.00066 0.00000 -0.00406 -0.00403 2.99608 D7 -2.97409 -0.00064 0.00000 -0.02552 -0.02560 -2.99969 D8 0.00090 0.00010 0.00000 -0.01382 -0.01386 -0.01296 D9 -0.49052 0.00082 0.00000 0.05490 0.05484 -0.43568 D10 2.62746 0.00053 0.00000 0.06733 0.06731 2.69477 D11 3.01836 0.00088 0.00000 0.05543 0.05535 3.07371 D12 -0.14684 0.00059 0.00000 0.06785 0.06781 -0.07903 D13 2.90495 0.00070 0.00000 0.01307 0.01311 2.91806 D14 -0.06824 -0.00007 0.00000 0.00116 0.00115 -0.06709 D15 -0.52057 0.00074 0.00000 0.01356 0.01362 -0.50695 D16 2.78942 -0.00003 0.00000 0.00164 0.00166 2.79108 D17 1.13594 0.00165 0.00000 0.01521 0.01524 1.15118 D18 -1.83725 0.00088 0.00000 0.00329 0.00328 -1.83397 D19 0.48553 -0.00039 0.00000 0.02456 0.02454 0.51007 D20 -2.66043 0.00014 0.00000 0.03900 0.03899 -2.62143 D21 -2.92927 -0.00024 0.00000 0.02545 0.02545 -2.90382 D22 0.20796 0.00029 0.00000 0.03989 0.03991 0.24787 D23 -1.24078 -0.00167 0.00000 0.02460 0.02460 -1.21618 D24 1.89645 -0.00115 0.00000 0.03904 0.03905 1.93550 D25 -0.91589 0.00128 0.00000 0.01099 0.01106 -0.90484 D26 -3.05086 0.00071 0.00000 0.00824 0.00824 -3.04261 D27 1.18515 0.00073 0.00000 0.00715 0.00709 1.19224 D28 0.01451 -0.00021 0.00000 -0.05568 -0.05570 -0.04120 D29 -3.10290 0.00008 0.00000 -0.06848 -0.06850 3.11178 D30 -3.12255 -0.00075 0.00000 -0.07068 -0.07070 3.08993 D31 0.04322 -0.00046 0.00000 -0.08348 -0.08350 -0.04028 D32 3.12804 -0.00030 0.00000 -0.01039 -0.01037 3.11768 D33 -0.00887 -0.00033 0.00000 -0.01207 -0.01205 -0.02091 D34 -0.01832 0.00028 0.00000 0.00543 0.00540 -0.01292 D35 3.12795 0.00025 0.00000 0.00375 0.00373 3.13168 D36 -3.11829 0.00010 0.00000 -0.01203 -0.01203 -3.13032 D37 0.00975 0.00015 0.00000 -0.01140 -0.01140 -0.00165 D38 -0.00230 -0.00021 0.00000 0.00151 0.00151 -0.00080 D39 3.12573 -0.00016 0.00000 0.00214 0.00214 3.12787 D40 1.83986 0.00237 0.00000 0.03817 0.03817 1.87802 Item Value Threshold Converged? Maximum Force 0.004728 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.163406 0.001800 NO RMS Displacement 0.045039 0.001200 NO Predicted change in Energy=-2.368961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531042 -0.501191 1.719183 2 6 0 0.220297 0.740537 1.182407 3 6 0 -0.735627 -1.537916 -0.038737 4 6 0 0.041156 -1.674118 1.104023 5 1 0 -0.967051 -2.397807 -0.669948 6 1 0 0.666810 1.643434 1.603323 7 6 0 -1.559021 -0.312975 -0.231274 8 6 0 -1.023714 0.921006 0.405083 9 6 0 -2.703798 -0.361407 -0.926013 10 6 0 -1.618240 2.119181 0.305052 11 8 0 0.645912 -0.817235 -1.195852 12 16 0 1.426715 0.345515 -0.744655 13 8 0 2.789046 0.393757 -0.313760 14 1 0 1.250542 -0.585884 2.536121 15 1 0 0.387567 -2.648385 1.434179 16 1 0 -2.531637 2.290154 -0.243915 17 1 0 -1.237668 3.012522 0.776249 18 1 0 -3.347819 0.493946 -1.076013 19 1 0 -3.079975 -1.261063 -1.392219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388013 0.000000 3 C 2.401986 2.756145 0.000000 4 C 1.412151 2.422560 1.388468 0.000000 5 H 3.398439 3.832782 1.091512 2.164990 0.000000 6 H 2.152039 1.091681 3.845020 3.412755 4.916187 7 C 2.864973 2.504865 1.488466 2.489236 2.211197 8 C 2.483298 1.477959 2.515208 2.890871 3.489044 9 C 4.181004 3.769622 2.458685 3.657735 2.688640 10 C 3.672265 2.459803 3.777771 4.216760 4.666675 11 O 2.934367 2.874703 1.940863 2.527727 2.318714 12 S 2.754930 2.307608 2.953194 3.068599 3.641635 13 O 3.167392 2.992866 4.028688 3.719828 4.693396 14 H 1.091897 2.157160 3.388381 2.167434 4.298798 15 H 2.170773 3.402376 2.159673 1.085449 2.514981 16 H 4.585343 3.465379 4.233424 4.914433 4.960486 17 H 4.045199 2.729934 4.650025 4.869026 5.606815 18 H 4.883542 4.229979 3.468134 4.575829 3.767650 19 H 4.826767 4.639709 2.721127 4.017872 2.505656 6 7 8 9 10 6 H 0.000000 7 C 3.485341 0.000000 8 C 2.194436 1.488023 0.000000 9 C 4.666683 1.339972 2.497816 0.000000 10 C 2.670824 2.491291 1.341302 2.974437 0.000000 11 O 3.727024 2.458946 2.893462 3.391334 4.000204 12 S 2.788378 3.100288 2.767253 4.194492 3.676891 13 O 3.121024 4.405901 3.915593 5.578214 4.773279 14 H 2.486104 3.953048 3.461831 5.260567 4.530448 15 H 4.304218 3.466566 3.973827 4.511907 5.294136 16 H 3.749747 2.778925 2.137662 2.743297 1.079301 17 H 2.487064 3.489598 2.134942 4.053472 1.079315 18 H 4.961593 2.136470 2.788815 1.081154 2.745937 19 H 5.607832 2.135408 3.495702 1.080850 4.055052 11 12 13 14 15 11 O 0.000000 12 S 1.471468 0.000000 13 O 2.614883 1.429666 0.000000 14 H 3.787706 3.414972 3.383565 0.000000 15 H 3.215107 3.845852 4.251708 2.492571 0.000000 16 H 4.545203 4.438571 5.648971 5.505004 5.977200 17 H 4.701498 4.065096 4.925492 4.715597 5.926223 18 H 4.205169 4.788319 6.184835 5.946298 5.488936 19 H 3.757363 4.828114 6.192489 5.885669 4.683699 16 17 18 19 16 H 0.000000 17 H 1.799140 0.000000 18 H 2.141238 3.771847 0.000000 19 H 3.772323 5.134187 1.803270 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572312 -0.325422 1.742574 2 6 0 0.198012 0.853648 1.113072 3 6 0 -0.669926 -1.556501 0.096116 4 6 0 0.127903 -1.564953 1.232444 5 1 0 -0.870634 -2.474202 -0.459706 6 1 0 0.608714 1.806614 1.452110 7 6 0 -1.550793 -0.388881 -0.180046 8 6 0 -1.063503 0.915173 0.345505 9 6 0 -2.701631 -0.544180 -0.848610 10 6 0 -1.713271 2.073780 0.159706 11 8 0 0.661325 -0.871723 -1.139116 12 16 0 1.394527 0.357234 -0.796634 13 8 0 2.759052 0.500547 -0.394787 14 1 0 1.306094 -0.311578 2.551037 15 1 0 0.522811 -2.492907 1.633877 16 1 0 -2.640971 2.159024 -0.385267 17 1 0 -1.367307 3.018395 0.550770 18 1 0 -3.385921 0.266828 -1.055750 19 1 0 -3.042848 -1.494483 -1.234268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5519745 0.9405716 0.8608874 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6870191038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2\endoprod_opt_ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.019298 0.000517 0.003938 Ang= -2.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.646591266224E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020142 0.000046085 -0.000123652 2 6 0.000045187 -0.000266437 0.000007358 3 6 -0.000071557 0.000032939 0.000035846 4 6 -0.000014873 -0.000004946 0.000281394 5 1 0.000031903 -0.000070483 -0.000052056 6 1 0.000067451 -0.000049196 -0.000104328 7 6 -0.000062480 0.000109657 -0.000011406 8 6 0.000065266 -0.000138870 0.000027464 9 6 -0.000125406 -0.000076669 0.000114187 10 6 0.000115746 0.000131145 -0.000121962 11 8 0.000173621 0.000129899 -0.000095065 12 16 0.000149566 0.000185941 -0.000227751 13 8 -0.000432730 -0.000029953 0.000329334 14 1 0.000027635 -0.000020790 -0.000028354 15 1 0.000035401 0.000004196 -0.000021552 16 1 -0.000012703 0.000009506 -0.000000590 17 1 -0.000004620 0.000003170 -0.000000884 18 1 -0.000009706 -0.000001524 -0.000008590 19 1 0.000002158 0.000006328 0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432730 RMS 0.000117769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001413116 RMS 0.000240353 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04786 -0.00002 0.00824 0.01001 0.01172 Eigenvalues --- 0.01704 0.01801 0.01935 0.02011 0.02130 Eigenvalues --- 0.02409 0.02856 0.03484 0.04362 0.04443 Eigenvalues --- 0.04669 0.06461 0.07932 0.08533 0.08583 Eigenvalues --- 0.08846 0.10180 0.10511 0.10718 0.10820 Eigenvalues --- 0.10943 0.12987 0.13628 0.14970 0.15282 Eigenvalues --- 0.17944 0.18149 0.26021 0.26328 0.26855 Eigenvalues --- 0.26920 0.27273 0.27908 0.27946 0.28075 Eigenvalues --- 0.34627 0.37211 0.37770 0.39464 0.46360 Eigenvalues --- 0.49540 0.58061 0.61738 0.73304 0.75471 Eigenvalues --- 0.77092 Eigenvectors required to have negative eigenvalues: R9 D2 D9 D15 D19 1 0.78668 -0.19652 0.18446 0.17687 -0.17409 D4 R18 D16 D20 D10 1 -0.16700 -0.16441 0.15278 -0.14112 0.13701 RFO step: Lambda0=3.906787572D-07 Lambda=-3.88645958D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17145015 RMS(Int)= 0.03092892 Iteration 2 RMS(Cart)= 0.06298086 RMS(Int)= 0.00232850 Iteration 3 RMS(Cart)= 0.00200090 RMS(Int)= 0.00207832 Iteration 4 RMS(Cart)= 0.00000208 RMS(Int)= 0.00207832 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00207832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62296 -0.00023 0.00000 -0.00688 -0.00582 2.61714 R2 2.66858 -0.00027 0.00000 0.00418 0.00629 2.67487 R3 2.06339 0.00000 0.00000 0.00089 0.00089 2.06428 R4 2.06298 -0.00005 0.00000 -0.00028 -0.00028 2.06270 R5 2.79294 0.00003 0.00000 -0.00359 -0.00444 2.78849 R6 2.62382 0.00012 0.00000 -0.00321 -0.00224 2.62159 R7 2.06266 0.00008 0.00000 -0.00003 -0.00003 2.06263 R8 2.81279 0.00000 0.00000 0.00114 0.00016 2.81295 R9 3.66770 0.00002 0.00000 0.03867 0.03867 3.70637 R10 2.05120 0.00000 0.00000 -0.00065 -0.00065 2.05055 R11 2.81196 0.00000 0.00000 -0.00078 -0.00286 2.80910 R12 2.53218 0.00006 0.00000 -0.00169 -0.00169 2.53049 R13 2.53469 0.00009 0.00000 0.00152 0.00152 2.53622 R14 2.04308 0.00001 0.00000 0.00032 0.00032 2.04340 R15 2.04251 -0.00001 0.00000 -0.00020 -0.00020 2.04231 R16 2.03958 0.00001 0.00000 -0.00030 -0.00030 2.03928 R17 2.03961 0.00000 0.00000 -0.00040 -0.00040 2.03921 R18 2.78067 0.00000 0.00000 -0.00575 -0.00575 2.77492 R19 2.70168 -0.00031 0.00000 -0.00342 -0.00342 2.69825 A1 2.09085 -0.00010 0.00000 0.00478 0.00288 2.09373 A2 2.10163 0.00006 0.00000 -0.00173 -0.00085 2.10078 A3 2.08299 0.00002 0.00000 -0.00404 -0.00296 2.08003 A4 2.09350 -0.00008 0.00000 -0.00721 -0.00549 2.08801 A5 2.09563 0.00018 0.00000 0.02952 0.02381 2.11944 A6 2.03316 -0.00006 0.00000 -0.00227 -0.00006 2.03310 A7 2.11448 -0.00022 0.00000 0.00886 0.01062 2.12510 A8 2.09055 0.00019 0.00000 -0.02098 -0.02529 2.06527 A9 1.70003 -0.00021 0.00000 -0.01274 -0.01195 1.68809 A10 2.04455 0.00006 0.00000 0.00464 0.00677 2.05133 A11 1.66963 0.00041 0.00000 -0.01661 -0.01698 1.65266 A12 1.58186 -0.00032 0.00000 0.05761 0.05757 1.63944 A13 2.06137 -0.00004 0.00000 -0.00625 -0.00826 2.05311 A14 2.09706 -0.00002 0.00000 0.00118 0.00228 2.09934 A15 2.11406 0.00004 0.00000 0.00372 0.00471 2.11877 A16 2.01322 -0.00027 0.00000 -0.00311 -0.01299 2.00024 A17 2.10589 0.00008 0.00000 -0.00155 0.00269 2.10857 A18 2.16402 0.00019 0.00000 0.00416 0.00847 2.17249 A19 2.01137 0.00001 0.00000 -0.00356 -0.01336 1.99801 A20 2.11927 -0.00008 0.00000 0.00727 0.01113 2.13040 A21 2.15249 0.00007 0.00000 -0.00303 0.00089 2.15337 A22 2.15585 0.00001 0.00000 -0.00109 -0.00109 2.15476 A23 2.15443 -0.00001 0.00000 0.00109 0.00109 2.15552 A24 1.97290 -0.00001 0.00000 -0.00001 -0.00001 1.97290 A25 2.15862 0.00001 0.00000 -0.00081 -0.00082 2.15780 A26 2.15379 0.00000 0.00000 0.00071 0.00071 2.15449 A27 1.97071 -0.00001 0.00000 0.00004 0.00004 1.97075 A28 2.08096 -0.00141 0.00000 0.00111 0.00111 2.08207 A29 2.24557 0.00015 0.00000 0.00286 0.00286 2.24842 D1 -3.04953 0.00015 0.00000 0.00841 0.00713 -3.04240 D2 0.47257 0.00008 0.00000 -0.05117 -0.05300 0.41957 D3 -0.04193 0.00000 0.00000 -0.00046 -0.00086 -0.04280 D4 -2.80301 -0.00008 0.00000 -0.06004 -0.06099 -2.86400 D5 0.00934 -0.00006 0.00000 -0.04175 -0.04193 -0.03259 D6 2.99608 -0.00024 0.00000 -0.05111 -0.05043 2.94564 D7 -2.99969 0.00008 0.00000 -0.03314 -0.03419 -3.03388 D8 -0.01296 -0.00009 0.00000 -0.04250 -0.04269 -0.05565 D9 -0.43568 -0.00004 0.00000 0.21923 0.21902 -0.21666 D10 2.69477 0.00006 0.00000 0.28481 0.28531 2.98008 D11 3.07371 -0.00010 0.00000 0.16300 0.16205 -3.04743 D12 -0.07903 0.00000 0.00000 0.22858 0.22834 0.14931 D13 2.91806 -0.00021 0.00000 0.00332 0.00433 2.92240 D14 -0.06709 -0.00003 0.00000 0.01303 0.01318 -0.05391 D15 -0.50695 -0.00006 0.00000 -0.02683 -0.02532 -0.53227 D16 2.79108 0.00012 0.00000 -0.01712 -0.01647 2.77461 D17 1.15118 -0.00051 0.00000 0.02911 0.02981 1.18100 D18 -1.83397 -0.00034 0.00000 0.03882 0.03866 -1.79531 D19 0.51007 0.00006 0.00000 0.19684 0.19635 0.70642 D20 -2.62143 -0.00002 0.00000 0.24957 0.24923 -2.37220 D21 -2.90382 0.00016 0.00000 0.16876 0.16886 -2.73496 D22 0.24787 0.00007 0.00000 0.22149 0.22174 0.46961 D23 -1.21618 0.00046 0.00000 0.18021 0.18064 -1.03554 D24 1.93550 0.00038 0.00000 0.23294 0.23353 2.16903 D25 -0.90484 -0.00043 0.00000 -0.01395 -0.01181 -0.91664 D26 -3.04261 -0.00025 0.00000 -0.01690 -0.01698 -3.05959 D27 1.19224 -0.00030 0.00000 -0.02728 -0.02934 1.16290 D28 -0.04120 -0.00005 0.00000 -0.27809 -0.27692 -0.31812 D29 3.11178 -0.00015 0.00000 -0.34515 -0.34428 2.76750 D30 3.08993 0.00004 0.00000 -0.33284 -0.33207 2.75786 D31 -0.04028 -0.00006 0.00000 -0.39989 -0.39942 -0.43970 D32 3.11768 0.00005 0.00000 -0.04992 -0.05039 3.06728 D33 -0.02091 0.00004 0.00000 -0.04678 -0.04725 -0.06816 D34 -0.01292 -0.00004 0.00000 0.00760 0.00807 -0.00485 D35 3.13168 -0.00005 0.00000 0.01074 0.01122 -3.14029 D36 -3.13032 -0.00005 0.00000 -0.05237 -0.05296 3.09990 D37 -0.00165 -0.00005 0.00000 -0.05876 -0.05935 -0.06101 D38 -0.00080 0.00006 0.00000 0.01863 0.01922 0.01842 D39 3.12787 0.00005 0.00000 0.01224 0.01283 3.14070 D40 1.87802 -0.00093 0.00000 -0.11600 -0.11600 1.76202 Item Value Threshold Converged? Maximum Force 0.001413 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.753376 0.001800 NO RMS Displacement 0.223853 0.001200 NO Predicted change in Energy=-3.881068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467060 -0.570967 1.719700 2 6 0 0.141147 0.694283 1.260398 3 6 0 -0.693149 -1.511490 -0.156224 4 6 0 0.061713 -1.714091 0.989941 5 1 0 -0.871372 -2.312597 -0.875829 6 1 0 0.534399 1.573063 1.774737 7 6 0 -1.591523 -0.325822 -0.209998 8 6 0 -1.013406 0.915486 0.368493 9 6 0 -2.840759 -0.432556 -0.680267 10 6 0 -1.451303 2.146552 0.061937 11 8 0 0.720433 -0.657287 -1.214014 12 16 0 1.443777 0.490667 -0.652543 13 8 0 2.737543 0.525563 -0.049451 14 1 0 1.145730 -0.693050 2.566913 15 1 0 0.461984 -2.691762 1.237716 16 1 0 -2.268680 2.338615 -0.615967 17 1 0 -1.032938 3.048280 0.481846 18 1 0 -3.550598 0.383148 -0.677343 19 1 0 -3.245518 -1.343965 -1.096809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384931 0.000000 3 C 2.397865 2.751055 0.000000 4 C 1.415481 2.424814 1.387284 0.000000 5 H 3.400212 3.824916 1.091498 2.170242 0.000000 6 H 2.145793 1.091534 3.840566 3.412436 4.909179 7 C 2.832241 2.490949 1.488548 2.469885 2.215676 8 C 2.495411 1.475607 2.503618 2.908049 3.462517 9 C 4.089090 3.731985 2.459867 3.585564 2.729704 10 C 3.716611 2.466027 3.742146 4.249114 4.593444 11 O 2.945899 2.878372 1.961325 2.531435 2.321263 12 S 2.776432 2.323283 2.970087 3.077143 3.642535 13 O 3.080157 2.912978 3.991320 3.640941 4.665010 14 H 1.092368 2.154266 3.386265 2.168977 4.306286 15 H 2.174880 3.401287 2.161121 1.085103 2.527583 16 H 4.626583 3.468694 4.185328 4.943086 4.863514 17 H 4.108677 2.743341 4.616719 4.912902 5.532485 18 H 4.774696 4.180984 3.467886 4.497448 3.805876 19 H 4.723715 4.602215 2.725317 3.928014 2.573645 6 7 8 9 10 6 H 0.000000 7 C 3.473396 0.000000 8 C 2.192174 1.486512 0.000000 9 C 4.630469 1.339080 2.501266 0.000000 10 C 2.684322 2.491233 1.342108 3.022127 0.000000 11 O 3.733858 2.542254 2.825621 3.607974 3.769084 12 S 2.808956 3.174200 2.694574 4.382962 3.410853 13 O 3.046105 4.414912 3.794250 5.695031 4.492932 14 H 2.477204 3.916458 3.475961 5.148216 4.591603 15 H 4.299112 3.451150 3.993064 4.437429 5.334079 16 H 3.762816 2.778953 2.137796 2.830335 1.079142 17 H 2.510852 3.489303 2.135894 4.090837 1.079105 18 H 4.910784 2.135188 2.795443 1.081320 2.839572 19 H 5.571589 2.135122 3.497793 1.080742 4.092140 11 12 13 14 15 11 O 0.000000 12 S 1.468426 0.000000 13 O 2.612293 1.427855 0.000000 14 H 3.804939 3.443097 3.296096 0.000000 15 H 3.196383 3.829471 4.145618 2.495821 0.000000 16 H 4.274094 4.147117 5.354472 5.565960 6.016424 17 H 4.436381 3.736622 4.567593 4.805377 5.979483 18 H 4.428569 4.995594 6.321017 5.808520 5.405862 19 H 4.026665 5.054971 6.355243 5.755833 4.583900 16 17 18 19 16 H 0.000000 17 H 1.798854 0.000000 18 H 2.339002 3.845161 0.000000 19 H 3.840158 5.165218 1.803315 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506965 -0.727735 1.627637 2 6 0 0.223883 0.578678 1.265444 3 6 0 -0.780428 -1.488318 -0.246900 4 6 0 0.013645 -1.800482 0.846973 5 1 0 -1.029779 -2.231365 -1.006553 6 1 0 0.682513 1.402625 1.815186 7 6 0 -1.620635 -0.261246 -0.182694 8 6 0 -0.956791 0.911266 0.445194 9 6 0 -2.893263 -0.278790 -0.598921 10 6 0 -1.346517 2.178788 0.238419 11 8 0 0.625267 -0.633136 -1.314366 12 16 0 1.428650 0.440697 -0.716258 13 8 0 2.748058 0.375857 -0.174294 14 1 0 1.215719 -0.936498 2.432219 15 1 0 0.375736 -2.809826 1.012997 16 1 0 -2.182698 2.452641 -0.386363 17 1 0 -0.865889 3.030637 0.694290 18 1 0 -3.561110 0.567043 -0.510597 19 1 0 -3.360644 -1.141140 -1.052694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5913016 0.9599128 0.8520354 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3184534417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2\endoprod_opt_ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995704 -0.084107 -0.003070 0.038611 Ang= -10.63 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) = 0.784793511906E-02 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088954 0.000086622 0.000444268 2 6 -0.001083291 0.001556800 0.002351036 3 6 -0.001252940 -0.003309009 0.002656227 4 6 -0.000400670 0.000550010 -0.002024834 5 1 0.000245882 0.000483694 0.000077848 6 1 0.000068712 0.000330313 -0.000069624 7 6 -0.000236872 -0.000406798 -0.001334066 8 6 -0.000054297 0.001724569 -0.001588106 9 6 0.001057887 0.001019204 -0.000545829 10 6 -0.001631581 -0.001291409 0.001581255 11 8 0.000025530 0.001197670 -0.001493001 12 16 -0.000020995 -0.002294180 0.001667127 13 8 0.003233348 0.000419531 -0.001990769 14 1 -0.000083119 0.000024854 -0.000053459 15 1 -0.000044519 0.000140946 0.000158247 16 1 -0.000097133 -0.000268684 0.000142231 17 1 0.000085369 -0.000024262 -0.000044613 18 1 0.000245157 0.000112120 0.000029028 19 1 0.000032488 -0.000051991 0.000037034 ------------------------------------------------------------------- Cartesian Forces: Max 0.003309009 RMS 0.001164002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010728383 RMS 0.001966222 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04801 0.00200 0.00829 0.01003 0.01187 Eigenvalues --- 0.01704 0.01799 0.01935 0.02011 0.02127 Eigenvalues --- 0.02408 0.02858 0.03492 0.04383 0.04448 Eigenvalues --- 0.04746 0.06462 0.07911 0.08533 0.08582 Eigenvalues --- 0.08848 0.10191 0.10527 0.10718 0.10821 Eigenvalues --- 0.10975 0.12991 0.13505 0.14895 0.15229 Eigenvalues --- 0.17938 0.17965 0.25996 0.26330 0.26855 Eigenvalues --- 0.26919 0.27242 0.27912 0.27946 0.28074 Eigenvalues --- 0.34710 0.37184 0.37758 0.39268 0.46329 Eigenvalues --- 0.49539 0.58051 0.61738 0.73378 0.75444 Eigenvalues --- 0.77093 Eigenvectors required to have negative eigenvalues: R9 D2 D9 D4 D15 1 -0.78665 0.20277 -0.19975 0.17373 -0.17172 R18 D19 D10 D16 R2 1 0.16450 0.15893 -0.15724 -0.14878 -0.12915 RFO step: Lambda0=3.056268918D-04 Lambda=-2.43532998D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10372036 RMS(Int)= 0.00246003 Iteration 2 RMS(Cart)= 0.00393968 RMS(Int)= 0.00038182 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00038181 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61714 0.00153 0.00000 0.00522 0.00536 2.62250 R2 2.67487 0.00225 0.00000 -0.00590 -0.00553 2.66934 R3 2.06428 -0.00010 0.00000 -0.00060 -0.00060 2.06368 R4 2.06270 0.00026 0.00000 -0.00055 -0.00055 2.06215 R5 2.78849 0.00046 0.00000 0.00442 0.00423 2.79272 R6 2.62159 -0.00132 0.00000 0.00293 0.00315 2.62473 R7 2.06263 -0.00045 0.00000 -0.00101 -0.00101 2.06163 R8 2.81295 0.00109 0.00000 0.00226 0.00215 2.81509 R9 3.70637 0.00302 0.00000 -0.05183 -0.05183 3.65454 R10 2.05055 -0.00011 0.00000 -0.00009 -0.00009 2.05046 R11 2.80910 -0.00024 0.00000 0.00330 0.00294 2.81204 R12 2.53049 -0.00116 0.00000 -0.00023 -0.00023 2.53026 R13 2.53622 -0.00130 0.00000 -0.00195 -0.00195 2.53427 R14 2.04340 -0.00008 0.00000 -0.00007 -0.00007 2.04333 R15 2.04231 0.00002 0.00000 0.00001 0.00001 2.04232 R16 2.03928 -0.00006 0.00000 0.00040 0.00040 2.03969 R17 2.03921 0.00000 0.00000 0.00008 0.00008 2.03929 R18 2.77492 -0.00001 0.00000 0.00529 0.00529 2.78021 R19 2.69825 0.00210 0.00000 0.00202 0.00202 2.70027 A1 2.09373 0.00133 0.00000 0.00149 0.00103 2.09476 A2 2.10078 -0.00054 0.00000 -0.00150 -0.00130 2.09948 A3 2.08003 -0.00062 0.00000 0.00068 0.00093 2.08096 A4 2.08801 0.00077 0.00000 0.00403 0.00425 2.09226 A5 2.11944 -0.00144 0.00000 -0.01367 -0.01483 2.10462 A6 2.03310 0.00062 0.00000 -0.00049 -0.00017 2.03293 A7 2.12510 0.00215 0.00000 -0.00068 -0.00037 2.12474 A8 2.06527 -0.00167 0.00000 0.00489 0.00417 2.06943 A9 1.68809 0.00055 0.00000 0.01322 0.01332 1.70141 A10 2.05133 -0.00064 0.00000 -0.00322 -0.00283 2.04849 A11 1.65266 -0.00325 0.00000 0.00497 0.00488 1.65754 A12 1.63944 0.00329 0.00000 -0.02243 -0.02241 1.61702 A13 2.05311 0.00016 0.00000 0.00475 0.00439 2.05750 A14 2.09934 0.00012 0.00000 -0.00151 -0.00133 2.09800 A15 2.11877 -0.00012 0.00000 -0.00263 -0.00244 2.11633 A16 2.00024 0.00269 0.00000 0.01078 0.00914 2.00938 A17 2.10857 -0.00020 0.00000 -0.00093 -0.00017 2.10841 A18 2.17249 -0.00253 0.00000 -0.00901 -0.00823 2.16426 A19 1.99801 -0.00047 0.00000 0.00961 0.00765 2.00565 A20 2.13040 0.00145 0.00000 -0.00378 -0.00321 2.12719 A21 2.15337 -0.00094 0.00000 -0.00370 -0.00312 2.15026 A22 2.15476 -0.00030 0.00000 -0.00060 -0.00060 2.15416 A23 2.15552 0.00009 0.00000 -0.00004 -0.00004 2.15547 A24 1.97290 0.00021 0.00000 0.00065 0.00065 1.97355 A25 2.15780 -0.00032 0.00000 -0.00101 -0.00101 2.15679 A26 2.15449 0.00011 0.00000 0.00031 0.00031 2.15480 A27 1.97075 0.00020 0.00000 0.00075 0.00075 1.97150 A28 2.08207 0.01073 0.00000 0.00619 0.00619 2.08826 A29 2.24842 -0.00054 0.00000 0.00014 0.00014 2.24856 D1 -3.04240 -0.00100 0.00000 -0.00300 -0.00319 -3.04559 D2 0.41957 -0.00093 0.00000 0.03402 0.03366 0.45323 D3 -0.04280 0.00033 0.00000 0.00248 0.00239 -0.04041 D4 -2.86400 0.00039 0.00000 0.03951 0.03924 -2.82477 D5 -0.03259 0.00106 0.00000 0.01964 0.01948 -0.01311 D6 2.94564 0.00215 0.00000 0.02349 0.02351 2.96915 D7 -3.03388 -0.00025 0.00000 0.01440 0.01414 -3.01974 D8 -0.05565 0.00084 0.00000 0.01825 0.01817 -0.03748 D9 -0.21666 0.00006 0.00000 -0.10304 -0.10286 -0.31952 D10 2.98008 -0.00083 0.00000 -0.14475 -0.14458 2.83550 D11 -3.04743 0.00008 0.00000 -0.06801 -0.06810 -3.11553 D12 0.14931 -0.00081 0.00000 -0.10972 -0.10983 0.03949 D13 2.92240 0.00129 0.00000 -0.00559 -0.00541 2.91699 D14 -0.05391 0.00016 0.00000 -0.00961 -0.00960 -0.06351 D15 -0.53227 0.00055 0.00000 -0.00249 -0.00231 -0.53458 D16 2.77461 -0.00057 0.00000 -0.00651 -0.00650 2.76811 D17 1.18100 0.00433 0.00000 -0.01997 -0.01985 1.16114 D18 -1.79531 0.00320 0.00000 -0.02398 -0.02404 -1.81935 D19 0.70642 -0.00076 0.00000 -0.07085 -0.07083 0.63559 D20 -2.37220 -0.00001 0.00000 -0.08444 -0.08443 -2.45663 D21 -2.73496 -0.00094 0.00000 -0.06750 -0.06749 -2.80245 D22 0.46961 -0.00019 0.00000 -0.08110 -0.08109 0.38852 D23 -1.03554 -0.00296 0.00000 -0.07428 -0.07420 -1.10974 D24 2.16903 -0.00221 0.00000 -0.08788 -0.08780 2.08123 D25 -0.91664 0.00444 0.00000 0.04927 0.04972 -0.86692 D26 -3.05959 0.00277 0.00000 0.04671 0.04669 -3.01290 D27 1.16290 0.00339 0.00000 0.05227 0.05184 1.21474 D28 -0.31812 0.00059 0.00000 0.11552 0.11576 -0.20236 D29 2.76750 0.00157 0.00000 0.15786 0.15811 2.92561 D30 2.75786 -0.00009 0.00000 0.13006 0.13021 2.88807 D31 -0.43970 0.00090 0.00000 0.17240 0.17256 -0.26714 D32 3.06728 -0.00024 0.00000 0.01892 0.01880 3.08609 D33 -0.06816 -0.00028 0.00000 0.01578 0.01566 -0.05251 D34 -0.00485 0.00038 0.00000 0.00315 0.00327 -0.00158 D35 -3.14029 0.00034 0.00000 0.00000 0.00012 -3.14017 D36 3.09990 0.00065 0.00000 0.03111 0.03095 3.13085 D37 -0.06101 0.00057 0.00000 0.03528 0.03512 -0.02589 D38 0.01842 -0.00034 0.00000 -0.01477 -0.01461 0.00381 D39 3.14070 -0.00042 0.00000 -0.01061 -0.01045 3.13025 D40 1.76202 0.00670 0.00000 0.08416 0.08416 1.84618 Item Value Threshold Converged? Maximum Force 0.010728 0.000450 NO RMS Force 0.001966 0.000300 NO Maximum Displacement 0.317269 0.001800 NO RMS Displacement 0.103604 0.001200 NO Predicted change in Energy=-1.295577D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.488434 -0.535362 1.721217 2 6 0 0.176791 0.722827 1.225502 3 6 0 -0.698651 -1.519607 -0.117764 4 6 0 0.052611 -1.692135 1.037667 5 1 0 -0.892593 -2.344629 -0.804736 6 1 0 0.589154 1.612901 1.703561 7 6 0 -1.572285 -0.317917 -0.226685 8 6 0 -1.018553 0.922981 0.379859 9 6 0 -2.786926 -0.401490 -0.783882 10 6 0 -1.543071 2.139507 0.171465 11 8 0 0.688278 -0.720454 -1.203001 12 16 0 1.470169 0.406458 -0.670813 13 8 0 2.818582 0.417409 -0.198076 14 1 0 1.174541 -0.640827 2.564252 15 1 0 0.424371 -2.669660 1.326775 16 1 0 -2.408661 2.318199 -0.448076 17 1 0 -1.151128 3.040774 0.617171 18 1 0 -3.474966 0.430747 -0.840104 19 1 0 -3.181561 -1.307649 -1.221095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387766 0.000000 3 C 2.399950 2.756678 0.000000 4 C 1.412553 2.425436 1.388949 0.000000 5 H 3.400165 3.830762 1.090966 2.171085 0.000000 6 H 2.150695 1.091245 3.845552 3.413877 4.914181 7 C 2.843970 2.500252 1.489684 2.475347 2.214427 8 C 2.489380 1.477843 2.513205 2.901539 3.477989 9 C 4.125703 3.753043 2.460649 3.612032 2.713802 10 C 3.699144 2.464934 3.766406 4.240045 4.635037 11 O 2.936877 2.870942 1.933897 2.523654 2.301242 12 S 2.751842 2.317095 2.952858 3.054908 3.628920 13 O 3.165604 3.016441 4.016144 3.691589 4.665803 14 H 1.092051 2.155762 3.387376 2.166665 4.304192 15 H 2.171386 3.403017 2.161133 1.085056 2.526535 16 H 4.608882 3.468521 4.214498 4.934376 4.916059 17 H 4.086053 2.739765 4.641330 4.901656 5.575951 18 H 4.816873 4.205635 3.468945 4.525091 3.791123 19 H 4.766810 4.624629 2.725271 3.963546 2.547166 6 7 8 9 10 6 H 0.000000 7 C 3.482201 0.000000 8 C 2.193832 1.488067 0.000000 9 C 4.652210 1.338957 2.497130 0.000000 10 C 2.677875 2.489640 1.341075 2.986055 0.000000 11 O 3.728602 2.495070 2.849490 3.514889 3.879104 12 S 2.805235 3.158876 2.750354 4.334562 3.576662 13 O 3.164771 4.452105 3.913211 5.695216 4.703850 14 H 2.482490 3.929205 3.467957 5.192351 4.565205 15 H 4.302261 3.454066 3.985693 4.462275 5.322937 16 H 3.756844 2.774464 2.136472 2.766326 1.079355 17 H 2.499529 3.488592 2.135168 4.060537 1.079146 18 H 4.938096 2.134707 2.786498 1.081285 2.770442 19 H 5.594775 2.134991 3.495335 1.080748 4.062851 11 12 13 14 15 11 O 0.000000 12 S 1.471226 0.000000 13 O 2.615875 1.428922 0.000000 14 H 3.799341 3.413188 3.384257 0.000000 15 H 3.204500 3.813995 4.193735 2.492041 0.000000 16 H 4.403902 4.330091 5.567726 5.537986 6.004574 17 H 4.565443 3.933157 4.827553 4.770120 5.966137 18 H 4.334692 4.948092 6.326226 5.861384 5.432561 19 H 3.914177 4.987942 6.326461 5.809399 4.620547 16 17 18 19 16 H 0.000000 17 H 1.799515 0.000000 18 H 2.202991 3.786306 0.000000 19 H 3.787045 5.139131 1.803680 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525593 -0.518016 1.697140 2 6 0 0.189556 0.732147 1.197076 3 6 0 -0.702980 -1.531772 -0.098038 4 6 0 0.081203 -1.685640 1.037991 5 1 0 -0.908560 -2.365686 -0.770742 6 1 0 0.607164 1.630704 1.654258 7 6 0 -1.589661 -0.338677 -0.195398 8 6 0 -1.030255 0.913229 0.382650 9 6 0 -2.818379 -0.438373 -0.718006 10 6 0 -1.570826 2.123021 0.176083 11 8 0 0.646636 -0.732673 -1.229379 12 16 0 1.433052 0.406374 -0.730751 13 8 0 2.793796 0.433674 -0.295494 14 1 0 1.235487 -0.608712 2.522004 15 1 0 0.469225 -2.656871 1.326948 16 1 0 -2.454623 2.287823 -0.421202 17 1 0 -1.174615 3.032253 0.601372 18 1 0 -3.514892 0.387421 -0.763942 19 1 0 -3.217003 -1.352429 -1.134680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5871453 0.9393515 0.8462281 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6679963235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2\endoprod_opt_ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998813 0.042900 0.004395 -0.022650 Ang= 5.58 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) = 0.671609293704E-02 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004644 -0.000237634 0.000443157 2 6 0.000317256 -0.000170126 -0.000319394 3 6 -0.000657922 0.000430657 -0.000043518 4 6 0.000668329 0.000149947 0.000133365 5 1 -0.000012785 -0.000153691 0.000171439 6 1 0.000111292 0.000071210 -0.000195546 7 6 0.000275521 0.000005932 0.000046664 8 6 0.000975743 -0.000495183 -0.000224164 9 6 0.000142707 0.000114266 -0.000802628 10 6 -0.000412648 0.000078798 0.000574359 11 8 -0.000427389 -0.000486946 0.000249422 12 16 -0.000401374 0.000833216 -0.000630760 13 8 -0.000561866 -0.000096800 0.000558058 14 1 0.000018531 -0.000023220 0.000016591 15 1 -0.000050753 -0.000044029 0.000084356 16 1 0.000034541 0.000069239 -0.000003569 17 1 0.000032113 0.000009702 -0.000039908 18 1 -0.000046834 -0.000058706 -0.000013855 19 1 -0.000009107 0.000003369 -0.000004069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975743 RMS 0.000340519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002357502 RMS 0.000545997 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05464 -0.00022 0.00869 0.01013 0.01313 Eigenvalues --- 0.01708 0.01807 0.01936 0.02021 0.02138 Eigenvalues --- 0.02425 0.02866 0.03577 0.04404 0.04468 Eigenvalues --- 0.04909 0.06483 0.07932 0.08533 0.08584 Eigenvalues --- 0.08877 0.10192 0.10520 0.10719 0.10821 Eigenvalues --- 0.10958 0.13164 0.13563 0.14950 0.15306 Eigenvalues --- 0.17962 0.18343 0.26014 0.26338 0.26855 Eigenvalues --- 0.26919 0.27263 0.27913 0.27947 0.28075 Eigenvalues --- 0.34928 0.37211 0.37766 0.39394 0.46364 Eigenvalues --- 0.49550 0.58080 0.61855 0.73516 0.75466 Eigenvalues --- 0.77098 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D15 D4 1 -0.78266 -0.20639 0.20257 -0.17414 0.17251 D10 R18 D19 D16 R2 1 -0.16771 0.16655 0.15393 -0.14912 -0.13162 RFO step: Lambda0=1.640835298D-05 Lambda=-1.58202392D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16736427 RMS(Int)= 0.03086314 Iteration 2 RMS(Cart)= 0.06005270 RMS(Int)= 0.00238724 Iteration 3 RMS(Cart)= 0.00173655 RMS(Int)= 0.00218545 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00218545 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00218545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62250 -0.00019 0.00000 -0.00307 -0.00156 2.62093 R2 2.66934 -0.00043 0.00000 -0.00135 0.00051 2.66985 R3 2.06368 0.00003 0.00000 -0.00039 -0.00039 2.06329 R4 2.06215 0.00001 0.00000 0.00206 0.00206 2.06421 R5 2.79272 0.00003 0.00000 -0.00130 -0.00121 2.79151 R6 2.62473 0.00069 0.00000 -0.00256 -0.00226 2.62247 R7 2.06163 0.00001 0.00000 0.00258 0.00258 2.06421 R8 2.81509 -0.00059 0.00000 -0.00683 -0.00850 2.80659 R9 3.65454 -0.00099 0.00000 0.03698 0.03698 3.69152 R10 2.05046 0.00004 0.00000 0.00191 0.00191 2.05237 R11 2.81204 0.00033 0.00000 0.00165 -0.00022 2.81182 R12 2.53026 0.00026 0.00000 0.00409 0.00409 2.53435 R13 2.53427 0.00020 0.00000 0.00228 0.00228 2.53655 R14 2.04333 -0.00001 0.00000 -0.00086 -0.00086 2.04248 R15 2.04232 0.00000 0.00000 0.00048 0.00048 2.04280 R16 2.03969 -0.00001 0.00000 -0.00080 -0.00080 2.03888 R17 2.03929 0.00000 0.00000 0.00071 0.00071 2.04000 R18 2.78021 0.00003 0.00000 0.00078 0.00078 2.78099 R19 2.70027 -0.00035 0.00000 0.00189 0.00189 2.70217 A1 2.09476 -0.00051 0.00000 -0.00827 -0.00966 2.08510 A2 2.09948 0.00023 0.00000 0.00491 0.00567 2.10515 A3 2.08096 0.00024 0.00000 0.00385 0.00465 2.08562 A4 2.09226 -0.00003 0.00000 -0.00163 0.00005 2.09230 A5 2.10462 0.00016 0.00000 -0.00321 -0.00756 2.09706 A6 2.03293 -0.00011 0.00000 -0.00256 -0.00028 2.03265 A7 2.12474 -0.00071 0.00000 -0.02992 -0.02841 2.09633 A8 2.06943 0.00048 0.00000 0.05316 0.04722 2.11666 A9 1.70141 0.00058 0.00000 -0.00509 -0.00272 1.69869 A10 2.04849 0.00037 0.00000 -0.00458 -0.00233 2.04617 A11 1.65754 0.00067 0.00000 0.02447 0.02391 1.68145 A12 1.61702 -0.00174 0.00000 -0.08263 -0.08234 1.53468 A13 2.05750 0.00029 0.00000 0.01076 0.00821 2.06571 A14 2.09800 -0.00026 0.00000 -0.00364 -0.00212 2.09588 A15 2.11633 -0.00004 0.00000 -0.00535 -0.00427 2.11206 A16 2.00938 -0.00081 0.00000 0.00910 -0.00199 2.00739 A17 2.10841 0.00021 0.00000 -0.00609 -0.00171 2.10670 A18 2.16426 0.00061 0.00000 0.00026 0.00462 2.16888 A19 2.00565 0.00052 0.00000 0.01950 0.01072 2.01637 A20 2.12719 -0.00049 0.00000 -0.01920 -0.01503 2.11216 A21 2.15026 -0.00002 0.00000 0.00009 0.00426 2.15452 A22 2.15416 0.00009 0.00000 0.00451 0.00451 2.15867 A23 2.15547 -0.00003 0.00000 -0.00277 -0.00277 2.15271 A24 1.97355 -0.00006 0.00000 -0.00174 -0.00174 1.97181 A25 2.15679 0.00009 0.00000 0.00505 0.00505 2.16184 A26 2.15480 -0.00005 0.00000 -0.00267 -0.00267 2.15213 A27 1.97150 -0.00005 0.00000 -0.00233 -0.00233 1.96917 A28 2.08826 -0.00236 0.00000 -0.01532 -0.01532 2.07294 A29 2.24856 0.00016 0.00000 -0.00776 -0.00776 2.24080 D1 -3.04559 0.00017 0.00000 -0.01391 -0.01556 -3.06115 D2 0.45323 0.00013 0.00000 0.01051 0.00871 0.46194 D3 -0.04041 -0.00017 0.00000 -0.00944 -0.00952 -0.04992 D4 -2.82477 -0.00021 0.00000 0.01497 0.01475 -2.81002 D5 -0.01311 -0.00044 0.00000 0.03083 0.03174 0.01863 D6 2.96915 -0.00057 0.00000 0.04266 0.04466 3.01381 D7 -3.01974 -0.00011 0.00000 0.02632 0.02567 -2.99407 D8 -0.03748 -0.00024 0.00000 0.03815 0.03859 0.00110 D9 -0.31952 -0.00011 0.00000 -0.17310 -0.17374 -0.49325 D10 2.83550 -0.00022 0.00000 -0.20435 -0.20464 2.63086 D11 -3.11553 -0.00017 0.00000 -0.14967 -0.15040 3.01725 D12 0.03949 -0.00027 0.00000 -0.18092 -0.18131 -0.14182 D13 2.91699 -0.00035 0.00000 0.00791 0.01002 2.92701 D14 -0.06351 -0.00019 0.00000 -0.00424 -0.00324 -0.06675 D15 -0.53458 0.00023 0.00000 0.07703 0.07975 -0.45483 D16 2.76811 0.00039 0.00000 0.06488 0.06649 2.83460 D17 1.16114 -0.00135 0.00000 -0.01072 -0.00964 1.15150 D18 -1.81935 -0.00120 0.00000 -0.02287 -0.02290 -1.84226 D19 0.63559 -0.00038 0.00000 -0.24227 -0.24269 0.39290 D20 -2.45663 -0.00051 0.00000 -0.31294 -0.31388 -2.77051 D21 -2.80245 -0.00002 0.00000 -0.18128 -0.17986 -2.98231 D22 0.38852 -0.00015 0.00000 -0.25195 -0.25106 0.13747 D23 -1.10974 -0.00013 0.00000 -0.19766 -0.19589 -1.30563 D24 2.08123 -0.00026 0.00000 -0.26833 -0.26708 1.81414 D25 -0.86692 -0.00136 0.00000 -0.12864 -0.12674 -0.99366 D26 -3.01290 -0.00088 0.00000 -0.10219 -0.10216 -3.11506 D27 1.21474 -0.00111 0.00000 -0.08984 -0.09177 1.12296 D28 -0.20236 0.00013 0.00000 0.27538 0.27492 0.07256 D29 2.92561 0.00024 0.00000 0.30693 0.30651 -3.05107 D30 2.88807 0.00025 0.00000 0.34841 0.34878 -3.04633 D31 -0.26714 0.00036 0.00000 0.37996 0.38036 0.11322 D32 3.08609 0.00003 0.00000 0.05576 0.05597 -3.14112 D33 -0.05251 0.00005 0.00000 0.05590 0.05611 0.00361 D34 -0.00158 -0.00007 0.00000 -0.02166 -0.02188 -0.02346 D35 -3.14017 -0.00005 0.00000 -0.02152 -0.02174 3.12128 D36 3.13085 0.00003 0.00000 0.02896 0.02868 -3.12365 D37 -0.02589 0.00011 0.00000 0.03340 0.03313 0.00724 D38 0.00381 -0.00009 0.00000 -0.00505 -0.00477 -0.00096 D39 3.13025 -0.00002 0.00000 -0.00060 -0.00033 3.12992 D40 1.84618 -0.00151 0.00000 -0.00927 -0.00927 1.83691 Item Value Threshold Converged? Maximum Force 0.002358 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.787612 0.001800 NO RMS Displacement 0.216759 0.001200 NO Predicted change in Energy=-1.563580D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568564 -0.494934 1.723617 2 6 0 0.249499 0.735727 1.169296 3 6 0 -0.776780 -1.554883 0.035147 4 6 0 0.036156 -1.672961 1.153648 5 1 0 -1.039740 -2.440854 -0.547173 6 1 0 0.716067 1.644364 1.556446 7 6 0 -1.548272 -0.313751 -0.229748 8 6 0 -1.016720 0.910110 0.428747 9 6 0 -2.623558 -0.333703 -1.030978 10 6 0 -1.635496 2.100541 0.387344 11 8 0 0.586129 -0.885616 -1.193917 12 16 0 1.316537 0.342286 -0.841104 13 8 0 2.660479 0.471780 -0.370216 14 1 0 1.317818 -0.571283 2.514131 15 1 0 0.370827 -2.645690 1.501980 16 1 0 -2.568557 2.275616 -0.125331 17 1 0 -1.253141 2.984663 0.874682 18 1 0 -3.219037 0.539546 -1.256890 19 1 0 -2.986237 -1.228886 -1.516446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386939 0.000000 3 C 2.405073 2.754348 0.000000 4 C 1.412824 2.418168 1.387751 0.000000 5 H 3.395546 3.833936 1.092332 2.154067 0.000000 6 H 2.150883 1.092333 3.844232 3.410157 4.919052 7 C 2.886079 2.508128 1.485185 2.504325 2.209962 8 C 2.482733 1.477205 2.507724 2.882062 3.490259 9 C 4.219411 3.773505 2.457333 3.693275 2.680043 10 C 3.657868 2.455071 3.771413 4.197733 4.674668 11 O 2.943628 2.885628 1.953468 2.536423 2.341045 12 S 2.799678 2.309778 2.957878 3.111211 3.658457 13 O 3.113644 2.872732 4.010789 3.716065 4.712363 14 H 1.091844 2.158277 3.391191 2.169624 4.292430 15 H 2.171169 3.399908 2.158347 1.086067 2.496134 16 H 4.575596 3.462479 4.231895 4.900160 4.975974 17 H 4.018320 2.720743 4.641036 4.840823 5.612794 18 H 4.929452 4.237406 3.467075 4.615427 3.759764 19 H 4.865522 4.641433 2.719451 4.057273 2.489420 6 7 8 9 10 6 H 0.000000 7 C 3.485962 0.000000 8 C 2.193943 1.487951 0.000000 9 C 4.664826 1.341122 2.501958 0.000000 10 C 2.665473 2.493435 1.342283 2.985540 0.000000 11 O 3.739275 2.410875 2.902894 3.260866 4.043902 12 S 2.793603 3.001878 2.716438 4.002169 3.648979 13 O 2.977871 4.283733 3.788439 5.385764 4.656410 14 H 2.487640 3.976137 3.463152 5.306476 4.514857 15 H 4.304267 3.481345 3.964950 4.552746 5.272045 16 H 3.743742 2.785086 2.140048 2.762565 1.078930 17 H 2.477697 3.490903 2.135071 4.064621 1.079521 18 H 4.961907 2.138830 2.798015 1.080831 2.765468 19 H 5.604041 2.135605 3.498296 1.081003 4.066203 11 12 13 14 15 11 O 0.000000 12 S 1.471638 0.000000 13 O 2.612266 1.429924 0.000000 14 H 3.792597 3.477386 3.348159 0.000000 15 H 3.226775 3.913108 4.297236 2.494876 0.000000 16 H 4.592092 4.398187 5.536841 5.493223 5.958806 17 H 4.758265 4.065628 4.814642 4.684269 5.893357 18 H 4.063784 4.558862 5.946384 6.003132 5.535722 19 H 3.603284 4.630176 6.007620 5.933202 4.731608 16 17 18 19 16 H 0.000000 17 H 1.798081 0.000000 18 H 2.171977 3.793013 0.000000 19 H 3.793572 5.145397 1.802475 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638741 -0.307945 1.760052 2 6 0 0.254988 0.855924 1.110635 3 6 0 -0.679506 -1.566165 0.190502 4 6 0 0.153729 -1.552677 1.300182 5 1 0 -0.909147 -2.509049 -0.310919 6 1 0 0.684192 1.814112 1.412051 7 6 0 -1.511557 -0.387907 -0.163300 8 6 0 -1.028285 0.909872 0.380956 9 6 0 -2.595938 -0.523894 -0.940624 10 6 0 -1.702292 2.063404 0.251323 11 8 0 0.633333 -0.942027 -1.114467 12 16 0 1.310729 0.342986 -0.878682 13 8 0 2.653695 0.572295 -0.444469 14 1 0 1.401804 -0.283449 2.540601 15 1 0 0.538167 -2.476459 1.722527 16 1 0 -2.649622 2.152303 -0.257355 17 1 0 -1.354649 3.001832 0.656122 18 1 0 -3.234522 0.299406 -1.228000 19 1 0 -2.923388 -1.472285 -1.342988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4956588 0.9685459 0.8979201 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.5993405857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2\endoprod_opt_ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998751 0.045319 -0.009952 -0.018558 Ang= 5.73 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) = 0.771466610877E-02 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220237 0.001713716 -0.001762377 2 6 -0.002520140 0.000199608 0.001259623 3 6 0.001861931 -0.003349388 0.001498760 4 6 -0.001990148 -0.000101824 -0.000554505 5 1 -0.000457753 0.000297391 -0.000607243 6 1 0.000330432 -0.000274378 -0.000349972 7 6 -0.001940356 0.000676501 0.000841024 8 6 -0.002827228 0.002361270 0.000771832 9 6 -0.000063784 0.000261717 0.001480764 10 6 0.000243517 -0.000725127 -0.000703775 11 8 0.002700688 0.001786546 -0.003028558 12 16 0.002000157 -0.003081009 0.004341825 13 8 0.002693805 0.000204844 -0.003046630 14 1 0.000045530 0.000068255 -0.000258180 15 1 -0.000000574 0.000181229 -0.000157498 16 1 -0.000049182 -0.000267328 0.000009258 17 1 -0.000052679 -0.000064926 0.000096644 18 1 0.000211476 0.000135025 0.000095788 19 1 0.000034545 -0.000022123 0.000073220 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341825 RMS 0.001496053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010563579 RMS 0.002579493 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05610 0.00203 0.00846 0.01007 0.01225 Eigenvalues --- 0.01706 0.01809 0.01936 0.02015 0.02135 Eigenvalues --- 0.02430 0.02865 0.03901 0.04412 0.04498 Eigenvalues --- 0.04987 0.06513 0.07986 0.08533 0.08584 Eigenvalues --- 0.08885 0.10191 0.10513 0.10720 0.10821 Eigenvalues --- 0.10945 0.13559 0.13822 0.14962 0.15303 Eigenvalues --- 0.17984 0.19328 0.26024 0.26347 0.26855 Eigenvalues --- 0.26920 0.27274 0.27918 0.27948 0.28076 Eigenvalues --- 0.35256 0.37299 0.37800 0.39480 0.46371 Eigenvalues --- 0.49580 0.58165 0.62053 0.73702 0.75483 Eigenvalues --- 0.77102 Eigenvectors required to have negative eigenvalues: R9 D2 D9 D15 D19 1 0.76703 -0.20543 0.20289 0.19419 -0.18212 D4 D10 R18 D16 D20 1 -0.17134 0.16904 -0.16387 0.16320 -0.15414 RFO step: Lambda0=4.069084212D-04 Lambda=-2.63833978D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06442074 RMS(Int)= 0.00127146 Iteration 2 RMS(Cart)= 0.00194375 RMS(Int)= 0.00019678 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00019677 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62093 0.00045 0.00000 0.00479 0.00489 2.62582 R2 2.66985 0.00195 0.00000 -0.00474 -0.00471 2.66514 R3 2.06329 -0.00016 0.00000 0.00008 0.00008 2.06337 R4 2.06421 -0.00021 0.00000 -0.00086 -0.00086 2.06335 R5 2.79151 -0.00110 0.00000 0.00032 0.00049 2.79200 R6 2.62247 -0.00273 0.00000 0.00444 0.00437 2.62684 R7 2.06421 0.00019 0.00000 -0.00054 -0.00054 2.06367 R8 2.80659 0.00332 0.00000 0.00750 0.00730 2.81390 R9 3.69152 0.00588 0.00000 -0.03484 -0.03484 3.65668 R10 2.05237 -0.00021 0.00000 -0.00121 -0.00121 2.05116 R11 2.81182 -0.00171 0.00000 -0.00078 -0.00081 2.81101 R12 2.53435 -0.00114 0.00000 -0.00183 -0.00183 2.53253 R13 2.53655 -0.00098 0.00000 -0.00194 -0.00194 2.53461 R14 2.04248 -0.00003 0.00000 0.00051 0.00051 2.04299 R15 2.04280 -0.00003 0.00000 -0.00015 -0.00015 2.04265 R16 2.03888 -0.00001 0.00000 0.00055 0.00055 2.03944 R17 2.04000 -0.00003 0.00000 -0.00025 -0.00025 2.03974 R18 2.78099 0.00024 0.00000 0.00477 0.00477 2.78576 R19 2.70217 0.00155 0.00000 0.00090 0.00090 2.70307 A1 2.08510 0.00221 0.00000 0.00371 0.00356 2.08866 A2 2.10515 -0.00093 0.00000 -0.00354 -0.00343 2.10172 A3 2.08562 -0.00111 0.00000 -0.00078 -0.00071 2.08491 A4 2.09230 0.00000 0.00000 -0.00056 -0.00049 2.09181 A5 2.09706 -0.00020 0.00000 -0.00387 -0.00411 2.09294 A6 2.03265 0.00022 0.00000 0.00046 0.00054 2.03319 A7 2.09633 0.00355 0.00000 0.01521 0.01510 2.11143 A8 2.11666 -0.00197 0.00000 -0.01880 -0.01947 2.09718 A9 1.69869 -0.00388 0.00000 -0.00759 -0.00712 1.69157 A10 2.04617 -0.00202 0.00000 -0.00515 -0.00519 2.04098 A11 1.68145 -0.00292 0.00000 -0.00225 -0.00222 1.67923 A12 1.53468 0.00853 0.00000 0.04637 0.04640 1.58108 A13 2.06571 -0.00169 0.00000 -0.00521 -0.00553 2.06018 A14 2.09588 0.00127 0.00000 0.00305 0.00324 2.09912 A15 2.11206 0.00047 0.00000 0.00068 0.00076 2.11282 A16 2.00739 0.00339 0.00000 0.00557 0.00479 2.01218 A17 2.10670 -0.00076 0.00000 -0.00078 -0.00043 2.10627 A18 2.16888 -0.00262 0.00000 -0.00452 -0.00418 2.16470 A19 2.01637 -0.00231 0.00000 -0.00612 -0.00651 2.00986 A20 2.11216 0.00222 0.00000 0.00694 0.00712 2.11928 A21 2.15452 0.00009 0.00000 -0.00068 -0.00050 2.15402 A22 2.15867 -0.00030 0.00000 -0.00235 -0.00235 2.15632 A23 2.15271 0.00008 0.00000 0.00141 0.00141 2.15412 A24 1.97181 0.00022 0.00000 0.00094 0.00094 1.97274 A25 2.16184 -0.00033 0.00000 -0.00252 -0.00252 2.15932 A26 2.15213 0.00014 0.00000 0.00116 0.00116 2.15329 A27 1.96917 0.00019 0.00000 0.00134 0.00134 1.97051 A28 2.07294 0.01056 0.00000 0.00537 0.00537 2.07830 A29 2.24080 -0.00063 0.00000 0.00077 0.00077 2.24157 D1 -3.06115 -0.00030 0.00000 0.00972 0.00958 -3.05157 D2 0.46194 -0.00041 0.00000 0.02149 0.02140 0.48334 D3 -0.04992 0.00108 0.00000 0.00437 0.00445 -0.04547 D4 -2.81002 0.00097 0.00000 0.01615 0.01627 -2.79374 D5 0.01863 0.00234 0.00000 0.00041 0.00067 0.01930 D6 3.01381 0.00273 0.00000 -0.01088 -0.01051 3.00329 D7 -2.99407 0.00097 0.00000 0.00591 0.00596 -2.98811 D8 0.00110 0.00136 0.00000 -0.00538 -0.00522 -0.00412 D9 -0.49325 -0.00010 0.00000 0.01145 0.01135 -0.48190 D10 2.63086 0.00015 0.00000 0.02030 0.02027 2.65113 D11 3.01725 -0.00016 0.00000 0.02301 0.02296 3.04021 D12 -0.14182 0.00009 0.00000 0.03186 0.03188 -0.10994 D13 2.92701 0.00107 0.00000 -0.00484 -0.00445 2.92255 D14 -0.06675 0.00061 0.00000 0.00636 0.00661 -0.06014 D15 -0.45483 -0.00136 0.00000 -0.04853 -0.04817 -0.50300 D16 2.83460 -0.00182 0.00000 -0.03734 -0.03711 2.79749 D17 1.15150 0.00603 0.00000 -0.00130 -0.00111 1.15040 D18 -1.84226 0.00557 0.00000 0.00989 0.00996 -1.83230 D19 0.39290 0.00077 0.00000 0.07783 0.07770 0.47059 D20 -2.77051 0.00125 0.00000 0.09065 0.09047 -2.68004 D21 -2.98231 -0.00085 0.00000 0.03812 0.03849 -2.94381 D22 0.13747 -0.00037 0.00000 0.05094 0.05127 0.18874 D23 -1.30563 0.00021 0.00000 0.05931 0.05958 -1.24605 D24 1.81414 0.00069 0.00000 0.07214 0.07236 1.88650 D25 -0.99366 0.00646 0.00000 0.06509 0.06523 -0.92843 D26 -3.11506 0.00426 0.00000 0.05151 0.05165 -3.06342 D27 1.12296 0.00543 0.00000 0.05181 0.05154 1.17450 D28 0.07256 0.00057 0.00000 -0.05621 -0.05617 0.01639 D29 -3.05107 0.00029 0.00000 -0.06538 -0.06538 -3.11645 D30 -3.04633 0.00004 0.00000 -0.06961 -0.06949 -3.11582 D31 0.11322 -0.00024 0.00000 -0.07878 -0.07869 0.03453 D32 -3.14112 -0.00024 0.00000 -0.01119 -0.01112 3.13095 D33 0.00361 -0.00027 0.00000 -0.01019 -0.01012 -0.00652 D34 -0.02346 0.00037 0.00000 0.00301 0.00294 -0.02051 D35 3.12128 0.00034 0.00000 0.00400 0.00393 3.12521 D36 -3.12365 -0.00004 0.00000 -0.00615 -0.00620 -3.12985 D37 0.00724 -0.00023 0.00000 -0.00898 -0.00903 -0.00179 D38 -0.00096 0.00020 0.00000 0.00337 0.00342 0.00246 D39 3.12992 0.00002 0.00000 0.00055 0.00059 3.13051 D40 1.83691 0.00796 0.00000 0.06298 0.06298 1.89989 Item Value Threshold Converged? Maximum Force 0.010564 0.000450 NO RMS Force 0.002579 0.000300 NO Maximum Displacement 0.224555 0.001800 NO RMS Displacement 0.063838 0.001200 NO Predicted change in Energy=-1.198261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547199 -0.491574 1.711330 2 6 0 0.233078 0.745153 1.161227 3 6 0 -0.748798 -1.539719 -0.016744 4 6 0 0.038748 -1.667449 1.121561 5 1 0 -0.998528 -2.409571 -0.627935 6 1 0 0.691841 1.650946 1.562813 7 6 0 -1.559378 -0.309216 -0.231439 8 6 0 -1.031047 0.920915 0.416917 9 6 0 -2.675253 -0.346134 -0.972707 10 6 0 -1.645247 2.111565 0.353072 11 8 0 0.635681 -0.855190 -1.182503 12 16 0 1.412307 0.323452 -0.757288 13 8 0 2.779308 0.384441 -0.340591 14 1 0 1.282240 -0.568523 2.515077 15 1 0 0.378221 -2.640853 1.461254 16 1 0 -2.573905 2.279335 -0.170543 17 1 0 -1.266398 3.001565 0.832080 18 1 0 -3.303058 0.515816 -1.150712 19 1 0 -3.042474 -1.242890 -1.451632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389525 0.000000 3 C 2.400928 2.751788 0.000000 4 C 1.410331 2.420741 1.390066 0.000000 5 H 3.397079 3.830175 1.092045 2.165046 0.000000 6 H 2.152526 1.091877 3.840674 3.410715 4.913707 7 C 2.871458 2.502820 1.489050 2.495879 2.209808 8 C 2.482235 1.477465 2.514447 2.888012 3.490689 9 C 4.196356 3.768682 2.459621 3.673912 2.681053 10 C 3.664427 2.459330 3.777865 4.208012 4.671327 11 O 2.917929 2.866401 1.935034 2.514916 2.322560 12 S 2.739845 2.291093 2.947912 3.062747 3.646679 13 O 3.155962 2.978063 4.031724 3.722742 4.707560 14 H 1.091886 2.158563 3.387987 2.166979 4.297661 15 H 2.170367 3.402370 2.160358 1.085425 2.512696 16 H 4.578283 3.465036 4.235545 4.906383 4.967580 17 H 4.032894 2.729132 4.648835 4.856634 5.611041 18 H 4.902102 4.231066 3.469200 4.593206 3.760590 19 H 4.842990 4.637735 2.721756 4.036768 2.493458 6 7 8 9 10 6 H 0.000000 7 C 3.482751 0.000000 8 C 2.194166 1.487522 0.000000 9 C 4.664172 1.340156 2.497975 0.000000 10 C 2.671633 2.491828 1.341255 2.976388 0.000000 11 O 3.717610 2.453751 2.913876 3.356402 4.045029 12 S 2.768425 3.083455 2.775914 4.147637 3.711992 13 O 3.095884 4.395142 3.921789 5.539453 4.800085 14 H 2.486246 3.960477 3.460057 5.279757 4.519659 15 H 4.304440 3.472179 3.970248 4.529194 5.282799 16 H 3.750265 2.780929 2.137948 2.747148 1.079223 17 H 2.488542 3.489725 2.134679 4.055763 1.079386 18 H 4.960943 2.136858 2.789910 1.081102 2.748840 19 H 5.604129 2.135460 3.495621 1.080922 4.057286 11 12 13 14 15 11 O 0.000000 12 S 1.474161 0.000000 13 O 2.615461 1.430401 0.000000 14 H 3.764613 3.394246 3.362171 0.000000 15 H 3.200676 3.844264 4.261956 2.494463 0.000000 16 H 4.598994 4.478798 5.681234 5.494788 5.965405 17 H 4.748790 4.107778 4.959055 4.698251 5.910796 18 H 4.170652 4.735658 6.137486 5.969821 5.508061 19 H 3.708311 4.772904 6.146199 5.907004 4.705354 16 17 18 19 16 H 0.000000 17 H 1.799011 0.000000 18 H 2.145320 3.776029 0.000000 19 H 3.777144 5.136650 1.803192 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592659 -0.243050 1.745168 2 6 0 0.198715 0.902055 1.063756 3 6 0 -0.656245 -1.556208 0.170268 4 6 0 0.149706 -1.506460 1.301750 5 1 0 -0.859633 -2.503413 -0.333715 6 1 0 0.606334 1.873179 1.351780 7 6 0 -1.541753 -0.408017 -0.168557 8 6 0 -1.081599 0.917068 0.326550 9 6 0 -2.661245 -0.594876 -0.881184 10 6 0 -1.767079 2.054513 0.138662 11 8 0 0.671912 -0.929543 -1.089750 12 16 0 1.380609 0.333511 -0.814806 13 8 0 2.745832 0.521835 -0.431731 14 1 0 1.339562 -0.184297 2.539460 15 1 0 0.550835 -2.413014 1.743796 16 1 0 -2.709710 2.106523 -0.384277 17 1 0 -1.437443 3.014147 0.506788 18 1 0 -3.341719 0.202737 -1.144908 19 1 0 -2.978867 -1.560520 -1.248664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5475853 0.9421997 0.8647759 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8245255684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2\endoprod_opt_ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 0.014007 0.008193 -0.004132 Ang= 1.92 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) = 0.656444953728E-02 A.U. after 17 cycles NFock= 16 Conv=0.22D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110328 -0.000770943 0.000294291 2 6 0.001016656 0.000347144 -0.000076008 3 6 0.000594460 0.000162707 -0.000973920 4 6 -0.000265818 0.000119108 0.000734756 5 1 0.000331653 0.000022880 -0.000076886 6 1 -0.000073052 0.000085583 0.000141987 7 6 0.000284520 -0.000231245 -0.000287051 8 6 -0.000149740 0.000154148 -0.000589469 9 6 -0.000301202 -0.000173652 0.000603475 10 6 0.000137039 0.000031614 -0.000111318 11 8 -0.001010130 0.000012096 0.000134280 12 16 -0.000000778 0.000291842 -0.000437829 13 8 -0.000259091 -0.000057745 0.000474936 14 1 -0.000088263 0.000008602 0.000082553 15 1 -0.000059389 -0.000008251 0.000059823 16 1 -0.000060040 -0.000046652 0.000036743 17 1 0.000000517 0.000012158 -0.000004261 18 1 0.000012566 0.000043812 0.000002063 19 1 0.000000420 -0.000003207 -0.000008165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016656 RMS 0.000343506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001366207 RMS 0.000356316 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06371 0.00135 0.00924 0.00981 0.01140 Eigenvalues --- 0.01701 0.01806 0.01938 0.02006 0.02131 Eigenvalues --- 0.02405 0.02853 0.04032 0.04418 0.04507 Eigenvalues --- 0.05196 0.06620 0.07985 0.08533 0.08584 Eigenvalues --- 0.08896 0.10191 0.10509 0.10718 0.10820 Eigenvalues --- 0.10938 0.13573 0.14091 0.14970 0.15321 Eigenvalues --- 0.17982 0.19896 0.26026 0.26356 0.26855 Eigenvalues --- 0.26920 0.27276 0.27918 0.27948 0.28077 Eigenvalues --- 0.35727 0.37318 0.37806 0.39498 0.46388 Eigenvalues --- 0.49591 0.58188 0.62243 0.73866 0.75489 Eigenvalues --- 0.77114 Eigenvectors required to have negative eigenvalues: R9 D2 D19 D15 D9 1 -0.77934 0.19338 0.18493 -0.17676 -0.16993 R18 D4 D20 D16 R2 1 0.16661 0.16515 0.15746 -0.15223 -0.13412 RFO step: Lambda0=2.560578250D-05 Lambda=-3.09036996D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08277708 RMS(Int)= 0.00145351 Iteration 2 RMS(Cart)= 0.00260358 RMS(Int)= 0.00032708 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00032707 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62582 0.00043 0.00000 -0.00756 -0.00740 2.61842 R2 2.66514 -0.00027 0.00000 0.00805 0.00836 2.67350 R3 2.06337 0.00000 0.00000 0.00006 0.00006 2.06342 R4 2.06335 0.00009 0.00000 -0.00079 -0.00079 2.06256 R5 2.79200 0.00069 0.00000 0.00229 0.00210 2.79411 R6 2.62684 0.00054 0.00000 -0.00749 -0.00734 2.61950 R7 2.06367 -0.00005 0.00000 -0.00185 -0.00185 2.06182 R8 2.81390 -0.00038 0.00000 -0.00244 -0.00251 2.81139 R9 3.65668 -0.00092 0.00000 0.04509 0.04509 3.70177 R10 2.05116 0.00001 0.00000 0.00018 0.00018 2.05133 R11 2.81101 0.00026 0.00000 0.00197 0.00165 2.81266 R12 2.53253 -0.00009 0.00000 -0.00064 -0.00064 2.53189 R13 2.53461 -0.00003 0.00000 0.00014 0.00014 2.53474 R14 2.04299 0.00003 0.00000 0.00022 0.00022 2.04321 R15 2.04265 0.00001 0.00000 -0.00027 -0.00027 2.04238 R16 2.03944 0.00003 0.00000 0.00036 0.00036 2.03980 R17 2.03974 0.00001 0.00000 -0.00025 -0.00025 2.03949 R18 2.78576 0.00006 0.00000 -0.01185 -0.01185 2.77391 R19 2.70307 -0.00011 0.00000 -0.00349 -0.00349 2.69957 A1 2.08866 -0.00012 0.00000 0.00478 0.00447 2.09313 A2 2.10172 0.00002 0.00000 0.00004 0.00018 2.10190 A3 2.08491 0.00007 0.00000 -0.00452 -0.00433 2.08058 A4 2.09181 0.00018 0.00000 0.00288 0.00314 2.09496 A5 2.09294 -0.00036 0.00000 0.00723 0.00618 2.09913 A6 2.03319 0.00011 0.00000 -0.00050 -0.00011 2.03308 A7 2.11143 -0.00028 0.00000 0.00498 0.00526 2.11669 A8 2.09718 -0.00010 0.00000 -0.01119 -0.01171 2.08547 A9 1.69157 0.00086 0.00000 0.01162 0.01161 1.70319 A10 2.04098 0.00036 0.00000 0.00618 0.00644 2.04742 A11 1.67923 0.00022 0.00000 -0.01427 -0.01429 1.66494 A12 1.58108 -0.00107 0.00000 0.00218 0.00223 1.58332 A13 2.06018 0.00030 0.00000 0.00288 0.00257 2.06275 A14 2.09912 -0.00024 0.00000 -0.00484 -0.00468 2.09443 A15 2.11282 -0.00008 0.00000 0.00246 0.00261 2.11544 A16 2.01218 -0.00012 0.00000 0.00391 0.00233 2.01451 A17 2.10627 0.00010 0.00000 -0.00091 -0.00040 2.10587 A18 2.16470 0.00002 0.00000 -0.00271 -0.00220 2.16250 A19 2.00986 0.00021 0.00000 0.00332 0.00181 2.01167 A20 2.11928 -0.00008 0.00000 0.00014 0.00090 2.12017 A21 2.15402 -0.00014 0.00000 -0.00346 -0.00271 2.15131 A22 2.15632 -0.00005 0.00000 -0.00112 -0.00112 2.15520 A23 2.15412 0.00002 0.00000 0.00061 0.00060 2.15472 A24 1.97274 0.00002 0.00000 0.00052 0.00052 1.97326 A25 2.15932 -0.00005 0.00000 -0.00167 -0.00167 2.15765 A26 2.15329 0.00003 0.00000 0.00106 0.00106 2.15434 A27 1.97051 0.00002 0.00000 0.00061 0.00061 1.97112 A28 2.07830 -0.00137 0.00000 0.00120 0.00120 2.07950 A29 2.24157 0.00008 0.00000 0.00922 0.00922 2.25079 D1 -3.05157 0.00007 0.00000 0.00264 0.00237 -3.04920 D2 0.48334 0.00027 0.00000 -0.02500 -0.02534 0.45801 D3 -0.04547 -0.00016 0.00000 0.00493 0.00484 -0.04064 D4 -2.79374 0.00004 0.00000 -0.02271 -0.02288 -2.81662 D5 0.01930 -0.00036 0.00000 -0.01933 -0.01934 -0.00004 D6 3.00329 -0.00045 0.00000 -0.01560 -0.01552 2.98778 D7 -2.98811 -0.00012 0.00000 -0.02195 -0.02212 -3.01022 D8 -0.00412 -0.00022 0.00000 -0.01821 -0.01829 -0.02241 D9 -0.48190 0.00002 0.00000 0.09289 0.09276 -0.38915 D10 2.65113 -0.00013 0.00000 0.09312 0.09300 2.74412 D11 3.04021 0.00020 0.00000 0.06549 0.06534 3.10556 D12 -0.10994 0.00004 0.00000 0.06571 0.06558 -0.04436 D13 2.92255 -0.00014 0.00000 -0.00313 -0.00304 2.91952 D14 -0.06014 -0.00003 0.00000 -0.00620 -0.00622 -0.06636 D15 -0.50300 -0.00014 0.00000 -0.00229 -0.00207 -0.50507 D16 2.79749 -0.00003 0.00000 -0.00537 -0.00525 2.79224 D17 1.15040 -0.00089 0.00000 0.00524 0.00527 1.15566 D18 -1.83230 -0.00078 0.00000 0.00217 0.00209 -1.83021 D19 0.47059 0.00037 0.00000 0.07040 0.07024 0.54084 D20 -2.68004 0.00041 0.00000 0.10473 0.10461 -2.57543 D21 -2.94381 0.00028 0.00000 0.07116 0.07114 -2.87268 D22 0.18874 0.00031 0.00000 0.10549 0.10550 0.29424 D23 -1.24605 0.00001 0.00000 0.05670 0.05667 -1.18938 D24 1.88650 0.00004 0.00000 0.09104 0.09104 1.97754 D25 -0.92843 -0.00032 0.00000 0.02365 0.02387 -0.90456 D26 -3.06342 -0.00026 0.00000 0.01917 0.01920 -3.04422 D27 1.17450 -0.00050 0.00000 0.01362 0.01337 1.18787 D28 0.01639 -0.00035 0.00000 -0.10981 -0.10991 -0.09352 D29 -3.11645 -0.00019 0.00000 -0.11005 -0.11017 3.05656 D30 -3.11582 -0.00039 0.00000 -0.14545 -0.14554 3.02183 D31 0.03453 -0.00023 0.00000 -0.14570 -0.14580 -0.11128 D32 3.13095 -0.00001 0.00000 -0.02362 -0.02358 3.10737 D33 -0.00652 -0.00002 0.00000 -0.02564 -0.02560 -0.03212 D34 -0.02051 0.00003 0.00000 0.01388 0.01384 -0.00667 D35 3.12521 0.00001 0.00000 0.01186 0.01182 3.13703 D36 -3.12985 0.00014 0.00000 -0.00224 -0.00224 -3.13209 D37 -0.00179 0.00009 0.00000 -0.00304 -0.00305 -0.00484 D38 0.00246 -0.00002 0.00000 -0.00196 -0.00196 0.00050 D39 3.13051 -0.00008 0.00000 -0.00277 -0.00276 3.12775 D40 1.89989 -0.00113 0.00000 -0.05032 -0.05032 1.84957 Item Value Threshold Converged? Maximum Force 0.001366 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.272594 0.001800 NO RMS Displacement 0.082772 0.001200 NO Predicted change in Energy=-1.641939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.517726 -0.516738 1.724624 2 6 0 0.208224 0.730092 1.205456 3 6 0 -0.728519 -1.539005 -0.057937 4 6 0 0.042559 -1.685566 1.084627 5 1 0 -0.949250 -2.389105 -0.705265 6 1 0 0.643915 1.628692 1.645879 7 6 0 -1.559989 -0.317177 -0.228552 8 6 0 -1.016290 0.918386 0.398423 9 6 0 -2.728161 -0.371586 -0.882411 10 6 0 -1.586624 2.124740 0.262074 11 8 0 0.661784 -0.784050 -1.213084 12 16 0 1.429120 0.375970 -0.743780 13 8 0 2.778460 0.431615 -0.278007 14 1 0 1.226160 -0.611769 2.550075 15 1 0 0.398386 -2.660854 1.401725 16 1 0 -2.484349 2.300135 -0.311041 17 1 0 -1.201798 3.020245 0.725506 18 1 0 -3.382557 0.480126 -1.006461 19 1 0 -3.114259 -1.272081 -1.338614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385609 0.000000 3 C 2.403264 2.760878 0.000000 4 C 1.414757 2.424344 1.386180 0.000000 5 H 3.400314 3.836664 1.091066 2.163878 0.000000 6 H 2.150581 1.091459 3.849788 3.414812 4.920239 7 C 2.858605 2.505939 1.487721 2.482960 2.212045 8 C 2.484270 1.478578 2.515919 2.893546 3.487423 9 C 4.165751 3.767657 2.457883 3.643168 2.695605 10 C 3.680319 2.460994 3.776477 4.224839 4.660127 11 O 2.953360 2.889235 1.958893 2.544730 2.330131 12 S 2.778594 2.327125 2.965285 3.084729 3.647433 13 O 3.165568 2.982594 4.028731 3.718115 4.694127 14 H 1.091916 2.155176 3.388549 2.168292 4.299834 15 H 2.171575 3.401940 2.158489 1.085519 2.515826 16 H 4.592512 3.466230 4.229184 4.921277 4.949840 17 H 4.057740 2.731907 4.650218 4.880784 5.601067 18 H 4.864645 4.224780 3.467059 4.560076 3.774147 19 H 4.810955 4.638953 2.720871 4.001071 2.517168 6 7 8 9 10 6 H 0.000000 7 C 3.486702 0.000000 8 C 2.194759 1.488396 0.000000 9 C 4.665218 1.339819 2.497011 0.000000 10 C 2.671382 2.490860 1.341328 2.973986 0.000000 11 O 3.741031 2.474580 2.882911 3.430917 3.961375 12 S 2.810041 3.111380 2.752975 4.226232 3.628312 13 O 3.112974 4.402871 3.885181 5.597616 4.712994 14 H 2.485206 3.945907 3.464039 5.241784 4.542597 15 H 4.303499 3.462060 3.977297 4.498146 5.304807 16 H 3.750521 2.776971 2.137233 2.742991 1.079414 17 H 2.488004 3.489543 2.135230 4.052122 1.079254 18 H 4.956470 2.136021 2.786573 1.081219 2.745781 19 H 5.607634 2.135377 3.495271 1.080780 4.053920 11 12 13 14 15 11 O 0.000000 12 S 1.467889 0.000000 13 O 2.613911 1.428552 0.000000 14 H 3.809143 3.444750 3.390624 0.000000 15 H 3.229396 3.858485 4.248484 2.490516 0.000000 16 H 4.497114 4.382341 5.584767 5.516616 5.987916 17 H 4.658726 4.009080 4.852885 4.734507 5.940770 18 H 4.242349 4.819967 6.204122 5.922960 5.473632 19 H 3.809518 4.869517 6.225079 5.864909 4.666565 16 17 18 19 16 H 0.000000 17 H 1.799423 0.000000 18 H 2.145419 3.769300 0.000000 19 H 3.770070 5.132462 1.803479 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553951 -0.428105 1.733424 2 6 0 0.205060 0.787840 1.168036 3 6 0 -0.695789 -1.554558 0.017343 4 6 0 0.097448 -1.634058 1.151340 5 1 0 -0.906003 -2.436335 -0.589867 6 1 0 0.625519 1.714498 1.562753 7 6 0 -1.560041 -0.361437 -0.189651 8 6 0 -1.036908 0.912274 0.375429 9 6 0 -2.737137 -0.471585 -0.820070 10 6 0 -1.639190 2.097684 0.198734 11 8 0 0.656081 -0.815805 -1.192597 12 16 0 1.402024 0.381179 -0.785785 13 8 0 2.757073 0.488981 -0.346487 14 1 0 1.278057 -0.471050 2.549577 15 1 0 0.482565 -2.586207 1.502689 16 1 0 -2.550332 2.227001 -0.365385 17 1 0 -1.269117 3.020996 0.617459 18 1 0 -3.414436 0.358095 -0.968162 19 1 0 -3.108238 -1.399607 -1.231343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5487419 0.9427373 0.8599894 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.5849563171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2\endoprod_opt_ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999082 -0.040270 0.000854 0.014588 Ang= -4.91 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) = 0.643051445502E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321976 0.001407074 -0.000525421 2 6 -0.001969020 -0.000655579 0.000716898 3 6 -0.001318974 -0.000765452 0.002472747 4 6 -0.000205452 -0.000265448 -0.001164895 5 1 0.000059263 0.000068698 -0.000245608 6 1 0.000288743 -0.000092721 -0.000377156 7 6 0.000058451 0.000342468 -0.000042350 8 6 0.000583584 -0.000358675 0.000380840 9 6 -0.000037068 -0.000008498 -0.000299692 10 6 -0.000080141 0.000130954 0.000046500 11 8 0.001539163 0.001150260 -0.000710309 12 16 0.000185092 -0.000974569 0.000436509 13 8 0.000245616 0.000039379 -0.000436655 14 1 0.000170687 -0.000046414 -0.000126944 15 1 0.000134002 0.000016767 -0.000083510 16 1 0.000071531 0.000079339 -0.000034526 17 1 0.000000926 -0.000011140 -0.000009243 18 1 -0.000057821 -0.000068900 0.000020443 19 1 0.000009441 0.000012454 -0.000017627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472747 RMS 0.000648411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001899933 RMS 0.000492076 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05252 0.00207 0.00856 0.01009 0.01236 Eigenvalues --- 0.01706 0.01811 0.01945 0.02013 0.02132 Eigenvalues --- 0.02405 0.02878 0.04028 0.04416 0.04507 Eigenvalues --- 0.05176 0.06599 0.07984 0.08533 0.08584 Eigenvalues --- 0.08883 0.10202 0.10522 0.10720 0.10821 Eigenvalues --- 0.10954 0.13556 0.14184 0.14973 0.15346 Eigenvalues --- 0.18021 0.19995 0.26026 0.26356 0.26855 Eigenvalues --- 0.26920 0.27275 0.27922 0.27948 0.28078 Eigenvalues --- 0.35919 0.37328 0.37854 0.39501 0.46396 Eigenvalues --- 0.49585 0.58187 0.62382 0.73874 0.75487 Eigenvalues --- 0.77116 Eigenvectors required to have negative eigenvalues: R9 D2 D9 D15 D4 1 0.78354 -0.20033 0.20011 0.17824 -0.16933 R18 D19 D10 D16 R2 1 -0.16891 -0.16257 0.15657 0.14998 0.13281 RFO step: Lambda0=1.012705763D-04 Lambda=-7.84536729D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01645682 RMS(Int)= 0.00006481 Iteration 2 RMS(Cart)= 0.00011314 RMS(Int)= 0.00001339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61842 -0.00078 0.00000 0.00417 0.00417 2.62259 R2 2.67350 0.00057 0.00000 -0.00480 -0.00479 2.66872 R3 2.06342 0.00002 0.00000 0.00012 0.00012 2.06354 R4 2.06256 -0.00011 0.00000 0.00044 0.00044 2.06300 R5 2.79411 -0.00108 0.00000 -0.00156 -0.00157 2.79254 R6 2.61950 -0.00107 0.00000 0.00416 0.00416 2.62366 R7 2.06182 0.00008 0.00000 0.00104 0.00104 2.06285 R8 2.81139 0.00034 0.00000 0.00173 0.00174 2.81313 R9 3.70177 0.00190 0.00000 -0.03228 -0.03228 3.66949 R10 2.05133 0.00000 0.00000 -0.00027 -0.00027 2.05106 R11 2.81266 -0.00038 0.00000 -0.00078 -0.00078 2.81188 R12 2.53189 0.00022 0.00000 0.00000 0.00000 2.53189 R13 2.53474 0.00018 0.00000 0.00010 0.00010 2.53484 R14 2.04321 -0.00002 0.00000 -0.00010 -0.00010 2.04311 R15 2.04238 -0.00001 0.00000 0.00010 0.00010 2.04248 R16 2.03980 -0.00003 0.00000 -0.00025 -0.00025 2.03955 R17 2.03949 -0.00001 0.00000 0.00005 0.00005 2.03955 R18 2.77391 -0.00051 0.00000 0.00639 0.00639 2.78030 R19 2.69957 0.00009 0.00000 0.00201 0.00201 2.70158 A1 2.09313 0.00014 0.00000 -0.00204 -0.00206 2.09107 A2 2.10190 0.00001 0.00000 -0.00046 -0.00045 2.10145 A3 2.08058 -0.00012 0.00000 0.00210 0.00212 2.08269 A4 2.09496 -0.00021 0.00000 -0.00227 -0.00226 2.09269 A5 2.09913 0.00053 0.00000 -0.00051 -0.00057 2.09855 A6 2.03308 -0.00014 0.00000 -0.00006 -0.00005 2.03303 A7 2.11669 0.00039 0.00000 -0.00091 -0.00090 2.11579 A8 2.08547 0.00021 0.00000 0.00201 0.00200 2.08747 A9 1.70319 -0.00113 0.00000 -0.00265 -0.00266 1.70053 A10 2.04742 -0.00054 0.00000 -0.00213 -0.00213 2.04530 A11 1.66494 -0.00035 0.00000 0.00159 0.00160 1.66653 A12 1.58332 0.00130 0.00000 0.00493 0.00493 1.58824 A13 2.06275 -0.00045 0.00000 -0.00270 -0.00272 2.06003 A14 2.09443 0.00030 0.00000 0.00300 0.00300 2.09744 A15 2.11544 0.00016 0.00000 -0.00072 -0.00071 2.11472 A16 2.01451 0.00016 0.00000 -0.00243 -0.00248 2.01203 A17 2.10587 -0.00028 0.00000 0.00008 0.00009 2.10596 A18 2.16250 0.00011 0.00000 0.00253 0.00254 2.16505 A19 2.01167 -0.00029 0.00000 -0.00106 -0.00112 2.01055 A20 2.12017 -0.00003 0.00000 0.00003 0.00006 2.12023 A21 2.15131 0.00032 0.00000 0.00106 0.00109 2.15240 A22 2.15520 0.00009 0.00000 0.00054 0.00054 2.15574 A23 2.15472 -0.00004 0.00000 -0.00018 -0.00018 2.15454 A24 1.97326 -0.00005 0.00000 -0.00036 -0.00036 1.97290 A25 2.15765 0.00010 0.00000 0.00087 0.00087 2.15852 A26 2.15434 -0.00005 0.00000 -0.00044 -0.00044 2.15390 A27 1.97112 -0.00005 0.00000 -0.00043 -0.00043 1.97069 A28 2.07950 0.00146 0.00000 0.00179 0.00179 2.08129 A29 2.25079 -0.00013 0.00000 -0.00604 -0.00604 2.24475 D1 -3.04920 0.00010 0.00000 0.00260 0.00258 -3.04662 D2 0.45801 -0.00044 0.00000 0.01156 0.01154 0.46955 D3 -0.04064 0.00032 0.00000 -0.00069 -0.00070 -0.04133 D4 -2.81662 -0.00022 0.00000 0.00828 0.00827 -2.80835 D5 -0.00004 0.00045 0.00000 0.00426 0.00425 0.00422 D6 2.98778 0.00049 0.00000 0.00112 0.00111 2.98889 D7 -3.01022 0.00022 0.00000 0.00769 0.00769 -3.00254 D8 -0.02241 0.00026 0.00000 0.00455 0.00455 -0.01786 D9 -0.38915 0.00017 0.00000 -0.02272 -0.02273 -0.41188 D10 2.74412 0.00033 0.00000 -0.01851 -0.01853 2.72559 D11 3.10556 -0.00033 0.00000 -0.01361 -0.01362 3.09194 D12 -0.04436 -0.00017 0.00000 -0.00941 -0.00942 -0.05378 D13 2.91952 -0.00001 0.00000 -0.00400 -0.00400 2.91552 D14 -0.06636 -0.00006 0.00000 -0.00116 -0.00117 -0.06753 D15 -0.50507 0.00015 0.00000 -0.00854 -0.00853 -0.51360 D16 2.79224 0.00011 0.00000 -0.00570 -0.00570 2.78654 D17 1.15566 0.00104 0.00000 -0.00397 -0.00397 1.15170 D18 -1.83021 0.00100 0.00000 -0.00113 -0.00114 -1.83135 D19 0.54084 -0.00032 0.00000 -0.00329 -0.00330 0.53753 D20 -2.57543 -0.00031 0.00000 -0.01111 -0.01111 -2.58655 D21 -2.87268 -0.00002 0.00000 -0.00749 -0.00749 -2.88017 D22 0.29424 0.00000 0.00000 -0.01531 -0.01530 0.27893 D23 -1.18938 0.00022 0.00000 -0.00327 -0.00329 -1.19266 D24 1.97754 0.00023 0.00000 -0.01109 -0.01110 1.96644 D25 -0.90456 0.00076 0.00000 0.00804 0.00805 -0.89652 D26 -3.04422 0.00066 0.00000 0.00915 0.00915 -3.03507 D27 1.18787 0.00108 0.00000 0.01063 0.01062 1.19849 D28 -0.09352 0.00027 0.00000 0.01819 0.01818 -0.07534 D29 3.05656 0.00011 0.00000 0.01391 0.01390 3.07046 D30 3.02183 0.00024 0.00000 0.02626 0.02625 3.04808 D31 -0.11128 0.00008 0.00000 0.02197 0.02197 -0.08931 D32 3.10737 -0.00006 0.00000 0.00340 0.00340 3.11077 D33 -0.03212 -0.00003 0.00000 0.00464 0.00465 -0.02747 D34 -0.00667 -0.00004 0.00000 -0.00504 -0.00504 -0.01171 D35 3.13703 -0.00001 0.00000 -0.00379 -0.00380 3.13323 D36 -3.13209 -0.00015 0.00000 -0.00429 -0.00430 -3.13639 D37 -0.00484 -0.00008 0.00000 -0.00342 -0.00343 -0.00826 D38 0.00050 0.00002 0.00000 0.00024 0.00024 0.00074 D39 3.12775 0.00009 0.00000 0.00111 0.00111 3.12886 D40 1.84957 0.00103 0.00000 0.00517 0.00517 1.85474 Item Value Threshold Converged? Maximum Force 0.001900 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.062885 0.001800 NO RMS Displacement 0.016442 0.001200 NO Predicted change in Energy= 1.136702D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524313 -0.510448 1.717708 2 6 0 0.212839 0.734787 1.190072 3 6 0 -0.728180 -1.534319 -0.056499 4 6 0 0.044644 -1.679798 1.087699 5 1 0 -0.950796 -2.386635 -0.701188 6 1 0 0.654578 1.634843 1.621991 7 6 0 -1.563114 -0.314100 -0.229727 8 6 0 -1.022333 0.920631 0.400417 9 6 0 -2.724640 -0.369757 -0.895214 10 6 0 -1.600801 2.124637 0.277754 11 8 0 0.654160 -0.792213 -1.200636 12 16 0 1.434183 0.362744 -0.729168 13 8 0 2.788583 0.398338 -0.272957 14 1 0 1.239045 -0.599833 2.538428 15 1 0 0.397319 -2.655352 1.407008 16 1 0 -2.504559 2.299733 -0.285639 17 1 0 -1.216092 3.019006 0.743533 18 1 0 -3.379859 0.480462 -1.024590 19 1 0 -3.104752 -1.270655 -1.355756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387813 0.000000 3 C 2.401012 2.754687 0.000000 4 C 1.412223 2.422600 1.388384 0.000000 5 H 3.398100 3.830690 1.091616 2.165787 0.000000 6 H 2.151372 1.091690 3.843558 3.412380 4.913926 7 C 2.861539 2.503997 1.488643 2.487092 2.211925 8 C 2.485026 1.477749 2.514375 2.893619 3.486641 9 C 4.171673 3.767919 2.458760 3.649259 2.692948 10 C 3.678756 2.460345 3.776394 4.223414 4.661803 11 O 2.934788 2.870884 1.941812 2.528990 2.316789 12 S 2.752731 2.305120 2.954174 3.066562 3.639779 13 O 3.148898 2.981294 4.018661 3.701247 4.682137 14 H 1.091977 2.156936 3.387755 2.167380 4.299206 15 H 2.171008 3.402078 2.159934 1.085377 2.516766 16 H 4.591795 3.465693 4.231783 4.921500 4.954686 17 H 4.054019 2.731098 4.648750 4.877158 5.601657 18 H 4.872850 4.228107 3.468133 4.566806 3.771629 19 H 4.816037 4.637828 2.721339 4.007065 2.512648 6 7 8 9 10 6 H 0.000000 7 C 3.485024 0.000000 8 C 2.194167 1.487981 0.000000 9 C 4.666246 1.339818 2.498322 0.000000 10 C 2.670881 2.491264 1.341380 2.976721 0.000000 11 O 3.722609 2.467298 2.882331 3.418777 3.972215 12 S 2.784594 3.113093 2.760737 4.226101 3.650929 13 O 3.110265 4.409842 3.905035 5.601143 4.748693 14 H 2.485002 3.949230 3.463630 5.249155 4.538514 15 H 4.303275 3.464629 3.976970 4.502310 5.302451 16 H 3.749837 2.778771 2.137660 2.747034 1.079281 17 H 2.487368 3.489593 2.135052 4.055234 1.079281 18 H 4.961216 2.136282 2.789682 1.081167 2.750356 19 H 5.607268 2.135319 3.496048 1.080834 4.056874 11 12 13 14 15 11 O 0.000000 12 S 1.471273 0.000000 13 O 2.614146 1.429614 0.000000 14 H 3.789419 3.412010 3.361740 0.000000 15 H 3.215130 3.840213 4.226753 2.492744 0.000000 16 H 4.513851 4.411613 5.624306 5.513385 5.986553 17 H 4.669371 4.030947 4.892706 4.727086 5.936466 18 H 4.233675 4.824534 6.214610 5.932656 5.478419 19 H 3.792412 4.864415 6.220080 5.872244 4.670626 16 17 18 19 16 H 0.000000 17 H 1.799082 0.000000 18 H 2.149871 3.775229 0.000000 19 H 3.775322 5.135684 1.803266 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571654 -0.373578 1.729121 2 6 0 0.203873 0.823244 1.130474 3 6 0 -0.677933 -1.553407 0.052399 4 6 0 0.122746 -1.597366 1.185797 5 1 0 -0.881997 -2.452843 -0.531551 6 1 0 0.620797 1.764360 1.494154 7 6 0 -1.560610 -0.377278 -0.179240 8 6 0 -1.053051 0.913891 0.358678 9 6 0 -2.732537 -0.516866 -0.813444 10 6 0 -1.677867 2.086208 0.172731 11 8 0 0.652657 -0.837962 -1.167561 12 16 0 1.398972 0.371915 -0.788281 13 8 0 2.760103 0.484858 -0.365952 14 1 0 1.305673 -0.384493 2.537521 15 1 0 0.517532 -2.537195 1.558500 16 1 0 -2.598691 2.192471 -0.380117 17 1 0 -1.317027 3.021810 0.571844 18 1 0 -3.421133 0.299467 -0.981841 19 1 0 -3.088438 -1.458479 -1.207020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5604386 0.9419612 0.8585540 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7755701169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2\endoprod_opt_ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.011613 -0.001349 -0.004541 Ang= 1.44 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) = 0.644131434092E-02 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009163 -0.000440643 0.000101096 2 6 0.000055528 0.000243266 -0.000096250 3 6 -0.000220077 -0.000038908 -0.000309118 4 6 0.000213903 0.000161939 0.000317430 5 1 0.000005109 -0.000009706 0.000025551 6 1 -0.000006576 0.000025666 0.000021493 7 6 0.000069447 0.000022167 0.000019507 8 6 -0.000010095 -0.000013392 -0.000107117 9 6 -0.000015028 -0.000014809 -0.000003899 10 6 0.000003777 0.000010403 0.000038718 11 8 -0.000190773 -0.000253591 -0.000108503 12 16 0.000046550 0.000293077 0.000032121 13 8 0.000052229 0.000020256 0.000056509 14 1 -0.000007450 -0.000008339 0.000009804 15 1 0.000002589 -0.000009008 0.000018755 16 1 -0.000009627 0.000001615 -0.000001866 17 1 0.000004483 0.000003900 -0.000005355 18 1 -0.000001632 0.000004909 -0.000008495 19 1 -0.000001521 0.000001199 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440643 RMS 0.000120273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347633 RMS 0.000080248 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05713 0.00214 0.00893 0.01002 0.01198 Eigenvalues --- 0.01706 0.01812 0.01946 0.02010 0.02130 Eigenvalues --- 0.02392 0.02878 0.04043 0.04415 0.04508 Eigenvalues --- 0.05166 0.06578 0.07985 0.08533 0.08583 Eigenvalues --- 0.08881 0.10199 0.10520 0.10719 0.10821 Eigenvalues --- 0.10950 0.13554 0.14268 0.14974 0.15343 Eigenvalues --- 0.18023 0.20153 0.26026 0.26359 0.26855 Eigenvalues --- 0.26920 0.27275 0.27920 0.27948 0.28078 Eigenvalues --- 0.36070 0.37340 0.37848 0.39509 0.46398 Eigenvalues --- 0.49594 0.58189 0.62404 0.73860 0.75488 Eigenvalues --- 0.77110 Eigenvectors required to have negative eigenvalues: R9 D9 D2 R18 D15 1 0.77923 0.20454 -0.20123 -0.17565 0.17342 D4 D10 D19 D16 R2 1 -0.17033 0.16223 -0.15421 0.14750 0.13870 RFO step: Lambda0=6.435946250D-07 Lambda=-2.30344246D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00348841 RMS(Int)= 0.00000366 Iteration 2 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62259 0.00029 0.00000 0.00029 0.00029 2.62288 R2 2.66872 -0.00020 0.00000 -0.00027 -0.00027 2.66845 R3 2.06354 0.00000 0.00000 -0.00003 -0.00003 2.06350 R4 2.06300 0.00003 0.00000 0.00002 0.00002 2.06302 R5 2.79254 0.00010 0.00000 0.00018 0.00018 2.79272 R6 2.62366 0.00035 0.00000 0.00025 0.00025 2.62391 R7 2.06285 -0.00001 0.00000 -0.00016 -0.00016 2.06270 R8 2.81313 -0.00003 0.00000 -0.00021 -0.00021 2.81291 R9 3.66949 -0.00003 0.00000 0.00396 0.00396 3.67345 R10 2.05106 0.00001 0.00000 0.00013 0.00013 2.05119 R11 2.81188 0.00005 0.00000 0.00000 0.00000 2.81188 R12 2.53189 0.00002 0.00000 0.00010 0.00010 2.53199 R13 2.53484 0.00001 0.00000 0.00002 0.00002 2.53486 R14 2.04311 0.00001 0.00000 0.00001 0.00001 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03955 0.00001 0.00000 0.00003 0.00003 2.03958 R17 2.03955 0.00000 0.00000 0.00001 0.00001 2.03956 R18 2.78030 0.00033 0.00000 0.00030 0.00030 2.78060 R19 2.70158 0.00007 0.00000 0.00005 0.00005 2.70163 A1 2.09107 -0.00005 0.00000 -0.00008 -0.00008 2.09099 A2 2.10145 0.00003 0.00000 0.00000 0.00000 2.10145 A3 2.08269 0.00002 0.00000 0.00011 0.00011 2.08280 A4 2.09269 0.00001 0.00000 0.00011 0.00011 2.09280 A5 2.09855 -0.00002 0.00000 -0.00030 -0.00030 2.09826 A6 2.03303 0.00000 0.00000 0.00010 0.00010 2.03313 A7 2.11579 -0.00005 0.00000 -0.00032 -0.00032 2.11547 A8 2.08747 -0.00002 0.00000 0.00023 0.00022 2.08769 A9 1.70053 0.00013 0.00000 -0.00010 -0.00010 1.70043 A10 2.04530 0.00007 0.00000 0.00042 0.00042 2.04572 A11 1.66653 0.00005 0.00000 0.00052 0.00052 1.66706 A12 1.58824 -0.00020 0.00000 -0.00159 -0.00159 1.58666 A13 2.06003 0.00007 0.00000 0.00057 0.00057 2.06061 A14 2.09744 -0.00005 0.00000 -0.00023 -0.00023 2.09721 A15 2.11472 -0.00001 0.00000 -0.00029 -0.00029 2.11444 A16 2.01203 -0.00002 0.00000 0.00038 0.00038 2.01241 A17 2.10596 0.00000 0.00000 -0.00016 -0.00016 2.10580 A18 2.16505 0.00002 0.00000 -0.00020 -0.00020 2.16484 A19 2.01055 0.00005 0.00000 0.00021 0.00021 2.01076 A20 2.12023 -0.00005 0.00000 -0.00034 -0.00034 2.11989 A21 2.15240 0.00001 0.00000 0.00012 0.00013 2.15253 A22 2.15574 0.00000 0.00000 0.00004 0.00004 2.15578 A23 2.15454 0.00000 0.00000 -0.00002 -0.00002 2.15452 A24 1.97290 0.00000 0.00000 -0.00002 -0.00002 1.97288 A25 2.15852 0.00000 0.00000 0.00002 0.00002 2.15854 A26 2.15390 0.00000 0.00000 -0.00001 -0.00001 2.15390 A27 1.97069 0.00000 0.00000 -0.00001 -0.00001 1.97068 A28 2.08129 -0.00014 0.00000 -0.00056 -0.00056 2.08073 A29 2.24475 0.00007 0.00000 0.00044 0.00044 2.24519 D1 -3.04662 0.00000 0.00000 -0.00051 -0.00051 -3.04713 D2 0.46955 0.00002 0.00000 -0.00026 -0.00026 0.46929 D3 -0.04133 -0.00003 0.00000 -0.00019 -0.00019 -0.04152 D4 -2.80835 -0.00001 0.00000 0.00006 0.00006 -2.80829 D5 0.00422 -0.00006 0.00000 0.00038 0.00038 0.00460 D6 2.98889 -0.00005 0.00000 0.00078 0.00078 2.98967 D7 -3.00254 -0.00003 0.00000 0.00007 0.00007 -3.00247 D8 -0.01786 -0.00003 0.00000 0.00047 0.00047 -0.01740 D9 -0.41188 0.00001 0.00000 -0.00193 -0.00193 -0.41380 D10 2.72559 -0.00002 0.00000 -0.00304 -0.00304 2.72255 D11 3.09194 0.00002 0.00000 -0.00168 -0.00168 3.09025 D12 -0.05378 -0.00001 0.00000 -0.00280 -0.00280 -0.05658 D13 2.91552 0.00000 0.00000 0.00018 0.00018 2.91570 D14 -0.06753 0.00000 0.00000 -0.00023 -0.00023 -0.06775 D15 -0.51360 0.00003 0.00000 0.00157 0.00157 -0.51203 D16 2.78654 0.00003 0.00000 0.00116 0.00116 2.78770 D17 1.15170 -0.00013 0.00000 -0.00030 -0.00030 1.15140 D18 -1.83135 -0.00013 0.00000 -0.00071 -0.00071 -1.83205 D19 0.53753 0.00000 0.00000 -0.00373 -0.00373 0.53381 D20 -2.58655 -0.00001 0.00000 -0.00425 -0.00425 -2.59080 D21 -2.88017 0.00001 0.00000 -0.00251 -0.00251 -2.88268 D22 0.27893 0.00000 0.00000 -0.00304 -0.00304 0.27590 D23 -1.19266 -0.00003 0.00000 -0.00271 -0.00271 -1.19538 D24 1.96644 -0.00004 0.00000 -0.00324 -0.00324 1.96320 D25 -0.89652 -0.00009 0.00000 -0.00337 -0.00337 -0.89989 D26 -3.03507 -0.00008 0.00000 -0.00313 -0.00313 -3.03820 D27 1.19849 -0.00013 0.00000 -0.00341 -0.00341 1.19508 D28 -0.07534 -0.00004 0.00000 0.00362 0.00362 -0.07172 D29 3.07046 -0.00001 0.00000 0.00476 0.00476 3.07522 D30 3.04808 -0.00003 0.00000 0.00416 0.00416 3.05224 D31 -0.08931 0.00000 0.00000 0.00530 0.00531 -0.08400 D32 3.11077 0.00001 0.00000 0.00081 0.00081 3.11158 D33 -0.02747 0.00000 0.00000 0.00061 0.00061 -0.02686 D34 -0.01171 0.00000 0.00000 0.00023 0.00023 -0.01148 D35 3.13323 0.00000 0.00000 0.00003 0.00003 3.13326 D36 -3.13639 0.00002 0.00000 0.00092 0.00092 -3.13546 D37 -0.00826 0.00002 0.00000 0.00108 0.00108 -0.00718 D38 0.00074 -0.00001 0.00000 -0.00029 -0.00029 0.00045 D39 3.12886 -0.00001 0.00000 -0.00013 -0.00013 3.12874 D40 1.85474 -0.00007 0.00000 0.00342 0.00342 1.85816 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.011601 0.001800 NO RMS Displacement 0.003490 0.001200 NO Predicted change in Energy=-8.299050D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524899 -0.510595 1.718458 2 6 0 0.213938 0.734535 1.189867 3 6 0 -0.729779 -1.535615 -0.054087 4 6 0 0.043704 -1.679963 1.089969 5 1 0 -0.953328 -2.388902 -0.697025 6 1 0 0.656377 1.634747 1.620774 7 6 0 -1.562443 -0.314344 -0.229834 8 6 0 -1.021803 0.920160 0.400876 9 6 0 -2.722181 -0.368685 -0.898651 10 6 0 -1.601380 2.123875 0.280492 11 8 0 0.653875 -0.794875 -1.201073 12 16 0 1.431448 0.363103 -0.732485 13 8 0 2.786411 0.403804 -0.278298 14 1 0 1.240055 -0.599766 2.538808 15 1 0 0.395441 -2.655531 1.410495 16 1 0 -2.505988 2.299009 -0.281558 17 1 0 -1.216711 3.017972 0.746842 18 1 0 -3.375635 0.482483 -1.030729 19 1 0 -3.102361 -1.269342 -1.359607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387967 0.000000 3 C 2.401416 2.755286 0.000000 4 C 1.412080 2.422553 1.388516 0.000000 5 H 3.398199 3.831283 1.091532 2.165644 0.000000 6 H 2.151586 1.091703 3.844188 3.412393 4.914580 7 C 2.862054 2.504241 1.488529 2.487268 2.212031 8 C 2.485029 1.477843 2.514578 2.893233 3.487114 9 C 4.172880 3.768261 2.458593 3.650230 2.692725 10 C 3.678212 2.460205 3.776705 4.222646 4.662689 11 O 2.936173 2.872148 1.943905 2.530724 2.319070 12 S 2.755413 2.305586 2.955715 3.069412 3.641695 13 O 3.152396 2.980354 4.021841 3.706304 4.686170 14 H 1.091958 2.157062 3.388091 2.167307 4.299134 15 H 2.170796 3.402083 2.159938 1.085444 2.516329 16 H 4.591319 3.465640 4.232139 4.920796 4.955791 17 H 4.053150 2.730771 4.649058 4.876164 5.602536 18 H 4.874259 4.228429 3.468012 4.567868 3.771443 19 H 4.817384 4.638229 2.721108 4.008335 2.512124 6 7 8 9 10 6 H 0.000000 7 C 3.485235 0.000000 8 C 2.194328 1.487981 0.000000 9 C 4.666465 1.339874 2.498235 0.000000 10 C 2.670780 2.491357 1.341392 2.976479 0.000000 11 O 3.723694 2.467039 2.883658 3.416262 3.974961 12 S 2.784895 3.110462 2.759213 4.220871 3.650272 13 O 3.107852 4.408017 3.902614 5.596978 4.745904 14 H 2.485260 3.949789 3.463658 5.250603 4.537837 15 H 4.303347 3.464844 3.976617 4.503486 5.301597 16 H 3.749755 2.778950 2.137696 2.746658 1.079299 17 H 2.487071 3.489664 2.135063 4.055063 1.079288 18 H 4.961381 2.136360 2.789548 1.081173 2.749809 19 H 5.607540 2.135358 3.495989 1.080833 4.056696 11 12 13 14 15 11 O 0.000000 12 S 1.471431 0.000000 13 O 2.614585 1.429639 0.000000 14 H 3.790565 3.415422 3.366669 0.000000 15 H 3.217004 3.844194 4.234182 2.492516 0.000000 16 H 4.516897 4.410721 5.621503 5.512730 5.985716 17 H 4.672394 4.031064 4.889762 4.725978 5.935327 18 H 4.230557 4.817805 6.208313 5.934429 5.479756 19 H 3.789400 4.859380 6.216613 5.873886 4.672216 16 17 18 19 16 H 0.000000 17 H 1.799097 0.000000 18 H 2.148792 3.774840 0.000000 19 H 3.775046 5.135549 1.803256 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570986 -0.376199 1.730683 2 6 0 0.205227 0.821466 1.132124 3 6 0 -0.680225 -1.554183 0.053296 4 6 0 0.120038 -1.598964 1.187118 5 1 0 -0.885392 -2.453671 -0.530032 6 1 0 0.623292 1.761933 1.496210 7 6 0 -1.559535 -0.376084 -0.180399 8 6 0 -1.051491 0.913849 0.360021 9 6 0 -2.729347 -0.512804 -0.819233 10 6 0 -1.676219 2.086716 0.177182 11 8 0 0.653337 -0.839956 -1.167465 12 16 0 1.397717 0.371610 -0.789158 13 8 0 2.758911 0.487918 -0.367861 14 1 0 1.304695 -0.388446 2.539320 15 1 0 0.512800 -2.539518 1.560328 16 1 0 -2.597292 2.194472 -0.374994 17 1 0 -1.314966 3.021322 0.578268 18 1 0 -3.415437 0.305133 -0.990093 19 1 0 -3.085773 -1.453457 -1.214622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5577745 0.9422754 0.8592140 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7530403888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2\endoprod_opt_ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000473 0.000099 0.000270 Ang= -0.06 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) = 0.644077861187E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030365 0.000055168 -0.000020998 2 6 -0.000037972 0.000008426 0.000004199 3 6 -0.000043903 -0.000023266 0.000098714 4 6 -0.000006510 -0.000036009 -0.000070642 5 1 0.000010178 0.000008210 -0.000015084 6 1 0.000001236 -0.000001322 0.000000981 7 6 0.000022432 0.000006497 -0.000015677 8 6 0.000001993 -0.000008784 0.000003379 9 6 -0.000004235 -0.000008610 0.000004935 10 6 0.000003846 0.000005773 -0.000003755 11 8 0.000012485 0.000043272 -0.000007653 12 16 0.000011197 -0.000043265 0.000019133 13 8 -0.000007314 -0.000006889 0.000007404 14 1 0.000001628 -0.000000986 0.000000496 15 1 0.000005528 0.000000100 -0.000003726 16 1 -0.000000059 0.000001072 0.000000047 17 1 0.000000071 0.000000045 -0.000000736 18 1 -0.000001217 0.000000387 0.000000066 19 1 0.000000252 0.000000180 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098714 RMS 0.000023171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084699 RMS 0.000021562 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05718 0.00117 0.00956 0.01022 0.01198 Eigenvalues --- 0.01706 0.01811 0.01946 0.02010 0.02126 Eigenvalues --- 0.02388 0.02883 0.04084 0.04416 0.04519 Eigenvalues --- 0.05174 0.06567 0.07989 0.08533 0.08581 Eigenvalues --- 0.08869 0.10200 0.10520 0.10719 0.10821 Eigenvalues --- 0.10949 0.13556 0.14341 0.14974 0.15344 Eigenvalues --- 0.18024 0.20351 0.26027 0.26361 0.26855 Eigenvalues --- 0.26920 0.27276 0.27922 0.27948 0.28078 Eigenvalues --- 0.36014 0.37346 0.37851 0.39515 0.46388 Eigenvalues --- 0.49602 0.58211 0.62408 0.73860 0.75489 Eigenvalues --- 0.77104 Eigenvectors required to have negative eigenvalues: R9 D2 D9 R18 D15 1 0.78025 -0.20027 0.19715 -0.17566 0.17546 D4 D19 D10 D16 R2 1 -0.16856 -0.16261 0.15324 0.14883 0.13902 RFO step: Lambda0=1.947110570D-08 Lambda=-2.96238594D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091622 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62288 0.00000 0.00000 0.00008 0.00008 2.62295 R2 2.66845 0.00005 0.00000 0.00002 0.00002 2.66846 R3 2.06350 0.00000 0.00000 0.00001 0.00001 2.06352 R4 2.06302 0.00000 0.00000 0.00002 0.00002 2.06304 R5 2.79272 -0.00003 0.00000 -0.00003 -0.00003 2.79269 R6 2.62391 -0.00005 0.00000 0.00000 0.00000 2.62391 R7 2.06270 0.00000 0.00000 0.00003 0.00003 2.06273 R8 2.81291 0.00000 0.00000 0.00001 0.00001 2.81292 R9 3.67345 0.00000 0.00000 -0.00067 -0.00067 3.67278 R10 2.05119 0.00000 0.00000 -0.00001 -0.00001 2.05118 R11 2.81188 -0.00001 0.00000 -0.00003 -0.00003 2.81184 R12 2.53199 0.00000 0.00000 0.00000 0.00000 2.53200 R13 2.53486 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04313 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R18 2.78060 -0.00003 0.00000 0.00009 0.00009 2.78069 R19 2.70163 0.00000 0.00000 0.00007 0.00007 2.70170 A1 2.09099 0.00001 0.00000 0.00002 0.00002 2.09100 A2 2.10145 0.00000 0.00000 -0.00003 -0.00003 2.10143 A3 2.08280 -0.00001 0.00000 0.00001 0.00001 2.08281 A4 2.09280 0.00000 0.00000 -0.00010 -0.00010 2.09270 A5 2.09826 0.00001 0.00000 0.00004 0.00004 2.09829 A6 2.03313 0.00000 0.00000 -0.00003 -0.00003 2.03310 A7 2.11547 0.00002 0.00000 0.00005 0.00005 2.11552 A8 2.08769 0.00002 0.00000 0.00012 0.00012 2.08781 A9 1.70043 -0.00008 0.00000 -0.00024 -0.00024 1.70018 A10 2.04572 -0.00003 0.00000 -0.00011 -0.00011 2.04561 A11 1.66706 0.00001 0.00000 -0.00002 -0.00002 1.66704 A12 1.58666 0.00005 0.00000 0.00005 0.00005 1.58671 A13 2.06061 -0.00003 0.00000 -0.00011 -0.00011 2.06050 A14 2.09721 0.00002 0.00000 0.00006 0.00006 2.09727 A15 2.11444 0.00001 0.00000 0.00006 0.00006 2.11449 A16 2.01241 0.00002 0.00000 -0.00002 -0.00002 2.01239 A17 2.10580 -0.00002 0.00000 -0.00004 -0.00004 2.10576 A18 2.16484 0.00000 0.00000 0.00006 0.00006 2.16490 A19 2.01076 -0.00001 0.00000 -0.00003 -0.00003 2.01072 A20 2.11989 0.00000 0.00000 -0.00001 -0.00001 2.11988 A21 2.15253 0.00001 0.00000 0.00004 0.00004 2.15257 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15452 0.00000 0.00000 0.00001 0.00001 2.15453 A24 1.97288 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15854 0.00000 0.00000 0.00000 0.00000 2.15854 A26 2.15390 0.00000 0.00000 0.00001 0.00001 2.15390 A27 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97068 A28 2.08073 -0.00007 0.00000 0.00004 0.00004 2.08077 A29 2.24519 -0.00001 0.00000 -0.00032 -0.00032 2.24487 D1 -3.04713 -0.00001 0.00000 -0.00014 -0.00014 -3.04727 D2 0.46929 -0.00002 0.00000 0.00015 0.00015 0.46944 D3 -0.04152 0.00001 0.00000 -0.00016 -0.00016 -0.04168 D4 -2.80829 -0.00001 0.00000 0.00013 0.00013 -2.80816 D5 0.00460 0.00001 0.00000 -0.00030 -0.00030 0.00430 D6 2.98967 0.00001 0.00000 -0.00024 -0.00024 2.98942 D7 -3.00247 0.00000 0.00000 -0.00028 -0.00028 -3.00275 D8 -0.01740 0.00000 0.00000 -0.00022 -0.00022 -0.01762 D9 -0.41380 0.00001 0.00000 0.00011 0.00011 -0.41370 D10 2.72255 0.00002 0.00000 0.00027 0.00027 2.72282 D11 3.09025 -0.00001 0.00000 0.00040 0.00040 3.09065 D12 -0.05658 0.00001 0.00000 0.00057 0.00057 -0.05601 D13 2.91570 -0.00001 0.00000 -0.00005 -0.00005 2.91565 D14 -0.06775 -0.00001 0.00000 -0.00010 -0.00010 -0.06786 D15 -0.51203 0.00001 0.00000 0.00018 0.00018 -0.51185 D16 2.78770 0.00001 0.00000 0.00012 0.00012 2.78783 D17 1.15140 0.00002 0.00000 0.00012 0.00012 1.15152 D18 -1.83205 0.00002 0.00000 0.00007 0.00007 -1.83199 D19 0.53381 -0.00002 0.00000 0.00009 0.00009 0.53390 D20 -2.59080 -0.00002 0.00000 -0.00001 -0.00001 -2.59081 D21 -2.88268 0.00001 0.00000 0.00034 0.00034 -2.88235 D22 0.27590 0.00001 0.00000 0.00023 0.00023 0.27613 D23 -1.19538 0.00005 0.00000 0.00033 0.00033 -1.19505 D24 1.96320 0.00005 0.00000 0.00023 0.00023 1.96343 D25 -0.89989 0.00003 0.00000 0.00142 0.00142 -0.89847 D26 -3.03820 0.00003 0.00000 0.00142 0.00142 -3.03678 D27 1.19508 0.00005 0.00000 0.00153 0.00153 1.19661 D28 -0.07172 0.00002 0.00000 -0.00018 -0.00018 -0.07190 D29 3.07522 0.00001 0.00000 -0.00035 -0.00035 3.07487 D30 3.05224 0.00002 0.00000 -0.00008 -0.00008 3.05216 D31 -0.08400 0.00001 0.00000 -0.00025 -0.00025 -0.08425 D32 3.11158 0.00000 0.00000 0.00007 0.00007 3.11165 D33 -0.02686 0.00000 0.00000 0.00006 0.00006 -0.02680 D34 -0.01148 0.00000 0.00000 -0.00004 -0.00004 -0.01152 D35 3.13326 0.00000 0.00000 -0.00005 -0.00005 3.13321 D36 -3.13546 -0.00001 0.00000 -0.00009 -0.00009 -3.13555 D37 -0.00718 -0.00001 0.00000 -0.00009 -0.00009 -0.00727 D38 0.00045 0.00001 0.00000 0.00009 0.00009 0.00055 D39 3.12874 0.00001 0.00000 0.00009 0.00009 3.12883 D40 1.85816 -0.00002 0.00000 -0.00193 -0.00193 1.85623 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005224 0.001800 NO RMS Displacement 0.000916 0.001200 YES Predicted change in Energy=-1.383837D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525144 -0.510297 1.717975 2 6 0 0.213838 0.734842 1.189502 3 6 0 -0.729676 -1.535338 -0.054359 4 6 0 0.044201 -1.679744 1.089420 5 1 0 -0.953139 -2.388495 -0.697525 6 1 0 0.656040 1.635080 1.620621 7 6 0 -1.562673 -0.314244 -0.229788 8 6 0 -1.022070 0.920332 0.400768 9 6 0 -2.722567 -0.368848 -0.898316 10 6 0 -1.601681 2.124029 0.280338 11 8 0 0.653502 -0.794217 -1.201071 12 16 0 1.432216 0.362669 -0.731532 13 8 0 2.786915 0.401040 -0.276232 14 1 0 1.240394 -0.599343 2.538266 15 1 0 0.396335 -2.655259 1.409649 16 1 0 -2.506374 2.299089 -0.281598 17 1 0 -1.216960 3.018183 0.746531 18 1 0 -3.376246 0.482177 -1.030227 19 1 0 -3.102661 -1.269583 -1.359189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388007 0.000000 3 C 2.401344 2.755200 0.000000 4 C 1.412089 2.422606 1.388513 0.000000 5 H 3.398175 3.831180 1.091547 2.165684 0.000000 6 H 2.151569 1.091711 3.844127 3.412415 4.914510 7 C 2.862026 2.504188 1.488532 2.487356 2.211973 8 C 2.485076 1.477828 2.514548 2.893367 3.487024 9 C 4.172842 3.768234 2.458572 3.650280 2.692613 10 C 3.678295 2.460188 3.776689 4.222822 4.662584 11 O 2.935629 2.871614 1.943551 2.530169 2.318744 12 S 2.754076 2.305067 2.955464 3.068209 3.641425 13 O 3.150080 2.980021 4.020597 3.703667 4.684762 14 H 1.091966 2.157089 3.388063 2.167326 4.299186 15 H 2.170834 3.402139 2.159963 1.085437 2.516431 16 H 4.591410 3.465625 4.232153 4.921000 4.955701 17 H 4.053245 2.730760 4.649024 4.876333 5.602416 18 H 4.874265 4.228444 3.467999 4.567960 3.771325 19 H 4.817304 4.638179 2.721077 4.008323 2.512012 6 7 8 9 10 6 H 0.000000 7 C 3.485192 0.000000 8 C 2.194301 1.487962 0.000000 9 C 4.666449 1.339875 2.498259 0.000000 10 C 2.670717 2.491370 1.341394 2.976583 0.000000 11 O 3.723363 2.466819 2.883246 3.416203 3.974491 12 S 2.784619 3.111160 2.759821 4.221984 3.651137 13 O 3.108301 4.408254 3.903378 5.597687 4.747445 14 H 2.485194 3.949758 3.463676 5.250551 4.537883 15 H 4.303366 3.464940 3.976752 4.503546 5.301791 16 H 3.749694 2.778987 2.137698 2.746811 1.079300 17 H 2.486993 3.489669 2.135067 4.055164 1.079286 18 H 4.961402 2.136361 2.789601 1.081175 2.749971 19 H 5.607509 2.135364 3.496003 1.080832 4.056795 11 12 13 14 15 11 O 0.000000 12 S 1.471477 0.000000 13 O 2.614463 1.429679 0.000000 14 H 3.790126 3.413773 3.363613 0.000000 15 H 3.216437 3.842602 4.230606 2.492589 0.000000 16 H 4.516502 4.411877 5.623302 5.512787 5.985950 17 H 4.671849 4.031694 4.891472 4.726034 5.935519 18 H 4.230513 4.819212 6.209641 5.934408 5.479859 19 H 3.789424 4.860381 6.216983 5.873798 4.672208 16 17 18 19 16 H 0.000000 17 H 1.799093 0.000000 18 H 2.149022 3.775012 0.000000 19 H 3.775206 5.135646 1.803254 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572075 -0.373616 1.730072 2 6 0 0.204973 0.823201 1.130545 3 6 0 -0.679285 -1.554138 0.054686 4 6 0 0.121894 -1.597301 1.187920 5 1 0 -0.884078 -2.454244 -0.527847 6 1 0 0.622386 1.764336 1.493677 7 6 0 -1.559741 -0.376993 -0.179521 8 6 0 -1.052297 0.913878 0.359167 9 6 0 -2.729891 -0.515351 -0.817388 10 6 0 -1.677860 2.086146 0.175332 11 8 0 0.652818 -0.839989 -1.167150 12 16 0 1.397817 0.371442 -0.789447 13 8 0 2.758967 0.486767 -0.367605 14 1 0 1.306235 -0.384441 2.538330 15 1 0 0.515786 -2.537173 1.561633 16 1 0 -2.599324 2.192689 -0.376431 17 1 0 -1.316960 3.021443 0.575118 18 1 0 -3.416775 0.301845 -0.988621 19 1 0 -3.085821 -1.456705 -1.211549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586805 0.9422013 0.8590720 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7634654069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2\endoprod_opt_ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000512 -0.000115 -0.000223 Ang= 0.07 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) = 0.644064371085E-02 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001986 -0.000042566 0.000007886 2 6 -0.000000167 0.000020026 -0.000004896 3 6 -0.000020377 -0.000008524 -0.000012177 4 6 0.000013294 0.000015831 0.000029679 5 1 0.000005256 -0.000000429 -0.000002121 6 1 0.000000732 0.000002212 0.000000159 7 6 0.000005886 0.000004476 -0.000010345 8 6 0.000001899 0.000000197 -0.000011040 9 6 -0.000004122 -0.000001244 0.000008504 10 6 0.000001858 -0.000000454 -0.000002181 11 8 -0.000016443 -0.000012794 -0.000015307 12 16 0.000003069 0.000023492 0.000007116 13 8 0.000005286 0.000001332 0.000004862 14 1 0.000000250 -0.000001763 -0.000000294 15 1 0.000001278 0.000000091 0.000000838 16 1 -0.000000132 -0.000000024 -0.000000129 17 1 0.000000263 0.000000217 -0.000000291 18 1 -0.000000168 -0.000000169 0.000000197 19 1 0.000000353 0.000000095 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042566 RMS 0.000010270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027761 RMS 0.000007969 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05847 0.00067 0.00738 0.01014 0.01199 Eigenvalues --- 0.01704 0.01797 0.01945 0.01998 0.02110 Eigenvalues --- 0.02393 0.02886 0.04121 0.04419 0.04536 Eigenvalues --- 0.05192 0.06571 0.07995 0.08533 0.08578 Eigenvalues --- 0.08856 0.10201 0.10520 0.10718 0.10821 Eigenvalues --- 0.10949 0.13559 0.14460 0.14974 0.15361 Eigenvalues --- 0.18019 0.20726 0.26028 0.26366 0.26855 Eigenvalues --- 0.26920 0.27276 0.27922 0.27949 0.28078 Eigenvalues --- 0.35949 0.37356 0.37860 0.39517 0.46354 Eigenvalues --- 0.49593 0.58197 0.62400 0.73850 0.75489 Eigenvalues --- 0.77098 Eigenvectors required to have negative eigenvalues: R9 D2 D9 R18 D4 1 0.77825 -0.20234 0.19436 -0.17934 -0.16878 D15 D19 D10 D16 R2 1 0.16878 -0.16080 0.14802 0.14311 0.14194 RFO step: Lambda0=3.879318349D-09 Lambda=-1.82056977D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00335207 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62295 0.00003 0.00000 -0.00012 -0.00012 2.62284 R2 2.66846 -0.00002 0.00000 0.00000 0.00000 2.66846 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06304 0.00000 0.00000 -0.00002 -0.00002 2.06302 R5 2.79269 0.00001 0.00000 0.00001 0.00001 2.79270 R6 2.62391 0.00003 0.00000 -0.00006 -0.00006 2.62385 R7 2.06273 0.00000 0.00000 -0.00003 -0.00003 2.06270 R8 2.81292 0.00000 0.00000 0.00000 0.00000 2.81291 R9 3.67278 0.00000 0.00000 0.00054 0.00054 3.67332 R10 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R11 2.81184 0.00000 0.00000 0.00006 0.00006 2.81190 R12 2.53200 0.00000 0.00000 -0.00004 -0.00004 2.53196 R13 2.53487 0.00000 0.00000 0.00001 0.00001 2.53488 R14 2.04313 0.00000 0.00000 -0.00001 -0.00001 2.04312 R15 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04247 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03956 0.00000 0.00000 -0.00001 -0.00001 2.03955 R18 2.78069 0.00003 0.00000 -0.00018 -0.00018 2.78051 R19 2.70170 0.00001 0.00000 -0.00008 -0.00008 2.70162 A1 2.09100 -0.00001 0.00000 0.00000 0.00000 2.09100 A2 2.10143 0.00000 0.00000 0.00002 0.00002 2.10144 A3 2.08281 0.00000 0.00000 -0.00003 -0.00003 2.08278 A4 2.09270 0.00000 0.00000 0.00000 0.00001 2.09271 A5 2.09829 0.00000 0.00000 0.00028 0.00028 2.09857 A6 2.03310 0.00000 0.00000 -0.00004 -0.00004 2.03306 A7 2.11552 -0.00001 0.00000 0.00000 0.00000 2.11552 A8 2.08781 0.00000 0.00000 -0.00047 -0.00047 2.08735 A9 1.70018 0.00001 0.00000 0.00095 0.00095 1.70113 A10 2.04561 0.00000 0.00000 0.00031 0.00031 2.04591 A11 1.66704 0.00001 0.00000 -0.00013 -0.00013 1.66690 A12 1.58671 -0.00003 0.00000 -0.00028 -0.00028 1.58643 A13 2.06050 0.00001 0.00000 0.00007 0.00007 2.06057 A14 2.09727 -0.00001 0.00000 -0.00007 -0.00007 2.09720 A15 2.11449 0.00000 0.00000 -0.00001 -0.00001 2.11448 A16 2.01239 -0.00001 0.00000 -0.00018 -0.00018 2.01221 A17 2.10576 0.00000 0.00000 0.00009 0.00009 2.10585 A18 2.16490 0.00000 0.00000 0.00008 0.00008 2.16498 A19 2.01072 0.00000 0.00000 0.00002 0.00002 2.01074 A20 2.11988 0.00000 0.00000 0.00009 0.00009 2.11998 A21 2.15257 0.00000 0.00000 -0.00011 -0.00011 2.15245 A22 2.15578 0.00000 0.00000 -0.00001 -0.00001 2.15577 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00001 0.00001 1.97288 A25 2.15854 0.00000 0.00000 -0.00003 -0.00003 2.15851 A26 2.15390 0.00000 0.00000 0.00003 0.00003 2.15393 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97067 A28 2.08077 -0.00002 0.00000 0.00032 0.00032 2.08109 A29 2.24487 0.00000 0.00000 0.00023 0.00023 2.24509 D1 -3.04727 0.00000 0.00000 0.00021 0.00021 -3.04705 D2 0.46944 0.00000 0.00000 -0.00053 -0.00053 0.46891 D3 -0.04168 0.00000 0.00000 0.00004 0.00004 -0.04164 D4 -2.80816 0.00000 0.00000 -0.00071 -0.00071 -2.80886 D5 0.00430 -0.00001 0.00000 -0.00081 -0.00081 0.00349 D6 2.98942 -0.00001 0.00000 -0.00087 -0.00087 2.98855 D7 -3.00275 0.00000 0.00000 -0.00064 -0.00064 -3.00339 D8 -0.01762 0.00000 0.00000 -0.00070 -0.00070 -0.01832 D9 -0.41370 0.00000 0.00000 0.00325 0.00325 -0.41045 D10 2.72282 0.00000 0.00000 0.00405 0.00405 2.72687 D11 3.09065 0.00000 0.00000 0.00252 0.00252 3.09317 D12 -0.05601 0.00000 0.00000 0.00332 0.00332 -0.05269 D13 2.91565 0.00000 0.00000 0.00009 0.00009 2.91574 D14 -0.06786 0.00000 0.00000 0.00015 0.00015 -0.06770 D15 -0.51185 0.00000 0.00000 -0.00051 -0.00050 -0.51236 D16 2.78783 0.00001 0.00000 -0.00044 -0.00044 2.78739 D17 1.15152 -0.00002 0.00000 -0.00036 -0.00036 1.15116 D18 -1.83199 -0.00002 0.00000 -0.00030 -0.00030 -1.83228 D19 0.53390 0.00000 0.00000 0.00321 0.00321 0.53711 D20 -2.59081 0.00000 0.00000 0.00394 0.00394 -2.58686 D21 -2.88235 0.00001 0.00000 0.00260 0.00260 -2.87975 D22 0.27613 0.00001 0.00000 0.00333 0.00333 0.27946 D23 -1.19505 0.00000 0.00000 0.00232 0.00232 -1.19272 D24 1.96343 0.00000 0.00000 0.00306 0.00306 1.96649 D25 -0.89847 -0.00001 0.00000 0.00254 0.00254 -0.89593 D26 -3.03678 0.00000 0.00000 0.00238 0.00238 -3.03440 D27 1.19661 -0.00001 0.00000 0.00212 0.00211 1.19872 D28 -0.07190 -0.00001 0.00000 -0.00438 -0.00438 -0.07629 D29 3.07487 0.00000 0.00000 -0.00520 -0.00520 3.06967 D30 3.05216 -0.00001 0.00000 -0.00515 -0.00515 3.04701 D31 -0.08425 0.00000 0.00000 -0.00597 -0.00597 -0.09022 D32 3.11165 0.00000 0.00000 -0.00081 -0.00081 3.11084 D33 -0.02680 0.00000 0.00000 -0.00074 -0.00074 -0.02754 D34 -0.01152 0.00000 0.00000 0.00000 0.00000 -0.01152 D35 3.13321 0.00000 0.00000 0.00007 0.00007 3.13328 D36 -3.13555 0.00000 0.00000 -0.00073 -0.00073 -3.13628 D37 -0.00727 0.00000 0.00000 -0.00080 -0.00080 -0.00806 D38 0.00055 0.00000 0.00000 0.00014 0.00014 0.00069 D39 3.12883 0.00000 0.00000 0.00007 0.00007 3.12890 D40 1.85623 -0.00001 0.00000 -0.00239 -0.00239 1.85384 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.011065 0.001800 NO RMS Displacement 0.003352 0.001200 NO Predicted change in Energy=-8.909939D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523977 -0.511375 1.718598 2 6 0 0.212739 0.734151 1.191162 3 6 0 -0.728698 -1.535090 -0.056045 4 6 0 0.044510 -1.680348 1.088038 5 1 0 -0.950992 -2.387570 -0.700487 6 1 0 0.654022 1.634105 1.623784 7 6 0 -1.562985 -0.314591 -0.229455 8 6 0 -1.021763 0.920144 0.400334 9 6 0 -2.724646 -0.369981 -0.894799 10 6 0 -1.599292 2.124518 0.276653 11 8 0 0.653394 -0.790249 -1.202140 12 16 0 1.432828 0.365086 -0.730274 13 8 0 2.787241 0.401806 -0.274117 14 1 0 1.238278 -0.601021 2.539651 15 1 0 0.397378 -2.655976 1.407125 16 1 0 -2.502555 2.299966 -0.287453 17 1 0 -1.214231 3.018881 0.742152 18 1 0 -3.379523 0.480467 -1.024431 19 1 0 -3.105144 -1.270853 -1.355061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387946 0.000000 3 C 2.401363 2.755229 0.000000 4 C 1.412087 2.422548 1.388480 0.000000 5 H 3.398178 3.831156 1.091532 2.165643 0.000000 6 H 2.151509 1.091701 3.844157 3.412349 4.914487 7 C 2.861650 2.504238 1.488530 2.486990 2.212159 8 C 2.485232 1.477836 2.514427 2.893516 3.486802 9 C 4.171736 3.768099 2.458616 3.649236 2.693375 10 C 3.679050 2.460265 3.776421 4.223439 4.661978 11 O 2.936874 2.871561 1.943837 2.531389 2.318868 12 S 2.755208 2.305806 2.955918 3.068792 3.641511 13 O 3.150742 2.980864 4.020068 3.703160 4.683673 14 H 1.091967 2.157044 3.388085 2.167305 4.299205 15 H 2.170796 3.402013 2.159931 1.085442 2.516382 16 H 4.592143 3.465675 4.231758 4.921628 4.954891 17 H 4.054322 2.730905 4.648819 4.877173 5.601805 18 H 4.872912 4.228186 3.468013 4.566799 3.772047 19 H 4.816088 4.638064 2.721168 4.007086 2.513144 6 7 8 9 10 6 H 0.000000 7 C 3.485259 0.000000 8 C 2.194272 1.487994 0.000000 9 C 4.666371 1.339853 2.498319 0.000000 10 C 2.670710 2.491329 1.341400 2.976785 0.000000 11 O 3.723351 2.466718 2.880888 3.417928 3.969545 12 S 2.785416 3.112503 2.758874 4.225160 3.647363 13 O 3.109857 4.409045 3.902828 5.600160 4.744761 14 H 2.485148 3.949312 3.463872 5.249152 4.538891 15 H 4.303209 3.464607 3.976962 4.502406 5.302621 16 H 3.749691 2.778861 2.137687 2.747146 1.079297 17 H 2.487016 3.489655 2.135084 4.055287 1.079281 18 H 4.961191 2.136333 2.789678 1.081171 2.750446 19 H 5.607462 2.135341 3.496048 1.080828 4.056923 11 12 13 14 15 11 O 0.000000 12 S 1.471385 0.000000 13 O 2.614483 1.429637 0.000000 14 H 3.791952 3.415205 3.364853 0.000000 15 H 3.217879 3.842844 4.229426 2.492502 0.000000 16 H 4.510665 4.407618 5.620065 5.513809 5.986867 17 H 4.666665 4.027107 4.888114 4.727526 5.936622 18 H 4.232106 4.822714 6.212740 5.932655 5.478570 19 H 3.792225 4.864138 6.219841 5.872203 4.670749 16 17 18 19 16 H 0.000000 17 H 1.799085 0.000000 18 H 2.150067 3.775296 0.000000 19 H 3.775400 5.135725 1.803253 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570794 -0.381359 1.729301 2 6 0 0.205284 0.818235 1.134514 3 6 0 -0.680560 -1.553793 0.048213 4 6 0 0.120202 -1.602363 1.181482 5 1 0 -0.885625 -2.451203 -0.538341 6 1 0 0.623212 1.757461 1.501938 7 6 0 -1.560666 -0.375235 -0.180118 8 6 0 -1.050704 0.913420 0.361575 9 6 0 -2.732835 -0.510681 -0.814847 10 6 0 -1.672693 2.087656 0.178126 11 8 0 0.651031 -0.834070 -1.171362 12 16 0 1.398624 0.373792 -0.787764 13 8 0 2.759824 0.484342 -0.364949 14 1 0 1.304224 -0.396241 2.538158 15 1 0 0.513596 -2.544071 1.551092 16 1 0 -2.592771 2.197454 -0.375304 17 1 0 -1.310079 3.021409 0.579949 18 1 0 -3.419758 0.307507 -0.981093 19 1 0 -3.090554 -1.450451 -1.211152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590568 0.9422236 0.8589272 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7623649995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2\endoprod_opt_ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001724 -0.000029 0.000582 Ang= -0.21 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) = 0.644090430302E-02 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037900 0.000032037 -0.000015316 2 6 -0.000033586 0.000032013 0.000017881 3 6 -0.000082863 -0.000020209 0.000048055 4 6 0.000027010 -0.000033959 -0.000056731 5 1 -0.000000958 0.000016816 -0.000016047 6 1 0.000004395 0.000000623 -0.000004895 7 6 0.000014938 0.000013530 0.000001093 8 6 0.000006704 0.000006543 -0.000020601 9 6 0.000000964 0.000001115 -0.000002813 10 6 -0.000011620 -0.000004883 0.000021034 11 8 0.000060384 -0.000044905 0.000002079 12 16 -0.000022084 0.000001152 0.000028811 13 8 -0.000003061 0.000001006 -0.000002044 14 1 0.000000563 -0.000000355 0.000000069 15 1 -0.000000149 -0.000001359 0.000002699 16 1 -0.000001204 -0.000000395 0.000000880 17 1 0.000001734 0.000000331 -0.000002422 18 1 0.000001080 0.000000784 -0.000002166 19 1 -0.000000149 0.000000114 0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082863 RMS 0.000022556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099112 RMS 0.000022446 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05677 0.00165 0.00921 0.01022 0.01189 Eigenvalues --- 0.01672 0.01745 0.01944 0.01979 0.02091 Eigenvalues --- 0.02375 0.02870 0.04151 0.04423 0.04569 Eigenvalues --- 0.05231 0.06617 0.07978 0.08533 0.08571 Eigenvalues --- 0.08829 0.10182 0.10522 0.10717 0.10820 Eigenvalues --- 0.10950 0.13540 0.14605 0.14973 0.15391 Eigenvalues --- 0.18023 0.21396 0.26029 0.26373 0.26855 Eigenvalues --- 0.26920 0.27275 0.27927 0.27949 0.28078 Eigenvalues --- 0.34712 0.37377 0.37852 0.39549 0.46292 Eigenvalues --- 0.49612 0.58251 0.62297 0.73878 0.75491 Eigenvalues --- 0.77102 Eigenvectors required to have negative eigenvalues: R9 D2 D9 D15 D4 1 -0.76918 0.21043 -0.20758 -0.17583 0.17312 R18 D19 D10 D16 R2 1 0.16426 0.16144 -0.15758 -0.14789 -0.13752 RFO step: Lambda0=1.789301409D-08 Lambda=-6.01404603D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00223348 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62284 0.00002 0.00000 0.00017 0.00017 2.62300 R2 2.66846 0.00005 0.00000 -0.00004 -0.00004 2.66842 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06302 0.00000 0.00000 0.00002 0.00002 2.06304 R5 2.79270 -0.00001 0.00000 -0.00001 -0.00001 2.79270 R6 2.62385 -0.00002 0.00000 0.00010 0.00010 2.62394 R7 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R8 2.81291 0.00002 0.00000 0.00001 0.00001 2.81292 R9 3.67332 -0.00001 0.00000 -0.00051 -0.00051 3.67280 R10 2.05119 0.00000 0.00000 -0.00001 -0.00001 2.05118 R11 2.81190 0.00000 0.00000 -0.00006 -0.00006 2.81184 R12 2.53196 0.00000 0.00000 0.00003 0.00003 2.53198 R13 2.53488 0.00000 0.00000 -0.00001 -0.00001 2.53487 R14 2.04312 0.00000 0.00000 0.00001 0.00001 2.04313 R15 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00001 0.00001 2.03955 R18 2.78051 0.00000 0.00000 0.00023 0.00023 2.78074 R19 2.70162 0.00000 0.00000 0.00009 0.00009 2.70172 A1 2.09100 0.00002 0.00000 0.00002 0.00002 2.09102 A2 2.10144 -0.00001 0.00000 -0.00004 -0.00004 2.10140 A3 2.08278 -0.00001 0.00000 0.00004 0.00004 2.08282 A4 2.09271 0.00000 0.00000 -0.00005 -0.00005 2.09266 A5 2.09857 0.00000 0.00000 -0.00019 -0.00019 2.09839 A6 2.03306 0.00001 0.00000 0.00003 0.00003 2.03308 A7 2.11552 0.00002 0.00000 0.00005 0.00005 2.11558 A8 2.08735 0.00000 0.00000 0.00033 0.00033 2.08768 A9 1.70113 -0.00010 0.00000 -0.00097 -0.00097 1.70016 A10 2.04591 -0.00001 0.00000 -0.00022 -0.00022 2.04569 A11 1.66690 0.00001 0.00000 -0.00004 -0.00004 1.66686 A12 1.58643 0.00007 0.00000 0.00046 0.00046 1.58689 A13 2.06057 -0.00002 0.00000 -0.00007 -0.00007 2.06050 A14 2.09720 0.00001 0.00000 0.00008 0.00008 2.09728 A15 2.11448 0.00001 0.00000 0.00001 0.00001 2.11449 A16 2.01221 0.00002 0.00000 0.00016 0.00016 2.01236 A17 2.10585 -0.00001 0.00000 -0.00008 -0.00008 2.10577 A18 2.16498 -0.00001 0.00000 -0.00007 -0.00007 2.16491 A19 2.01074 0.00000 0.00000 -0.00003 -0.00003 2.01071 A20 2.11998 0.00000 0.00000 -0.00006 -0.00006 2.11992 A21 2.15245 0.00000 0.00000 0.00009 0.00009 2.15254 A22 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15454 A24 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 A25 2.15851 0.00000 0.00000 0.00002 0.00002 2.15853 A26 2.15393 0.00000 0.00000 -0.00002 -0.00002 2.15391 A27 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.08109 -0.00010 0.00000 -0.00031 -0.00031 2.08078 A29 2.24509 0.00000 0.00000 -0.00027 -0.00027 2.24483 D1 -3.04705 -0.00001 0.00000 -0.00026 -0.00026 -3.04732 D2 0.46891 -0.00002 0.00000 0.00038 0.00038 0.46929 D3 -0.04164 0.00001 0.00000 -0.00010 -0.00010 -0.04174 D4 -2.80886 0.00000 0.00000 0.00054 0.00054 -2.80832 D5 0.00349 0.00002 0.00000 0.00048 0.00048 0.00397 D6 2.98855 0.00002 0.00000 0.00059 0.00059 2.98914 D7 -3.00339 0.00000 0.00000 0.00033 0.00033 -3.00306 D8 -0.01832 0.00000 0.00000 0.00044 0.00044 -0.01788 D9 -0.41045 0.00000 0.00000 -0.00217 -0.00217 -0.41262 D10 2.72687 0.00000 0.00000 -0.00281 -0.00281 2.72406 D11 3.09317 -0.00001 0.00000 -0.00153 -0.00153 3.09164 D12 -0.05269 -0.00001 0.00000 -0.00217 -0.00217 -0.05486 D13 2.91574 -0.00001 0.00000 -0.00021 -0.00021 2.91552 D14 -0.06770 -0.00002 0.00000 -0.00033 -0.00033 -0.06803 D15 -0.51236 0.00001 0.00000 0.00042 0.00042 -0.51194 D16 2.78739 0.00001 0.00000 0.00030 0.00030 2.78769 D17 1.15116 0.00003 0.00000 0.00044 0.00044 1.15160 D18 -1.83228 0.00003 0.00000 0.00033 0.00033 -1.83195 D19 0.53711 -0.00003 0.00000 -0.00219 -0.00219 0.53492 D20 -2.58686 -0.00002 0.00000 -0.00257 -0.00257 -2.58943 D21 -2.87975 0.00000 0.00000 -0.00154 -0.00154 -2.88129 D22 0.27946 0.00001 0.00000 -0.00192 -0.00192 0.27754 D23 -1.19272 0.00005 0.00000 -0.00137 -0.00137 -1.19410 D24 1.96649 0.00005 0.00000 -0.00175 -0.00175 1.96474 D25 -0.89593 -0.00001 0.00000 -0.00235 -0.00235 -0.89828 D26 -3.03440 -0.00001 0.00000 -0.00221 -0.00221 -3.03661 D27 1.19872 0.00000 0.00000 -0.00204 -0.00204 1.19669 D28 -0.07629 0.00003 0.00000 0.00295 0.00295 -0.07334 D29 3.06967 0.00003 0.00000 0.00360 0.00360 3.07327 D30 3.04701 0.00002 0.00000 0.00334 0.00334 3.05035 D31 -0.09022 0.00002 0.00000 0.00399 0.00399 -0.08622 D32 3.11084 0.00000 0.00000 0.00054 0.00054 3.11139 D33 -0.02754 0.00000 0.00000 0.00046 0.00046 -0.02708 D34 -0.01152 0.00000 0.00000 0.00013 0.00013 -0.01140 D35 3.13328 0.00000 0.00000 0.00004 0.00004 3.13332 D36 -3.13628 0.00000 0.00000 0.00054 0.00054 -3.13574 D37 -0.00806 0.00000 0.00000 0.00063 0.00063 -0.00743 D38 0.00069 0.00000 0.00000 -0.00015 -0.00015 0.00054 D39 3.12890 0.00000 0.00000 -0.00006 -0.00006 3.12884 D40 1.85384 0.00000 0.00000 0.00215 0.00215 1.85599 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007469 0.001800 NO RMS Displacement 0.002234 0.001200 NO Predicted change in Energy=-2.917549D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524810 -0.510685 1.718042 2 6 0 0.213534 0.734624 1.189885 3 6 0 -0.729410 -1.535267 -0.054977 4 6 0 0.044339 -1.679968 1.088874 5 1 0 -0.952439 -2.388128 -0.698673 6 1 0 0.655398 1.634748 1.621590 7 6 0 -1.562781 -0.314329 -0.229738 8 6 0 -1.021934 0.920304 0.400502 9 6 0 -2.723343 -0.369204 -0.897070 10 6 0 -1.600892 2.124216 0.279081 11 8 0 0.653796 -0.793324 -1.201146 12 16 0 1.432343 0.363418 -0.730894 13 8 0 2.786927 0.401599 -0.275208 14 1 0 1.239734 -0.599900 2.538601 15 1 0 0.396684 -2.655532 1.408725 16 1 0 -2.505158 2.299409 -0.283501 17 1 0 -1.216019 3.018439 0.745016 18 1 0 -3.377397 0.481649 -1.028232 19 1 0 -3.103653 -1.270002 -1.357641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388034 0.000000 3 C 2.401340 2.755218 0.000000 4 C 1.412066 2.422620 1.388532 0.000000 5 H 3.398172 3.831152 1.091540 2.165729 0.000000 6 H 2.151567 1.091713 3.844160 3.412408 4.914499 7 C 2.861894 2.504181 1.488535 2.487276 2.212027 8 C 2.485168 1.477831 2.514529 2.893477 3.486938 9 C 4.172449 3.768164 2.458575 3.649951 2.692864 10 C 3.678576 2.460217 3.776624 4.223076 4.662376 11 O 2.935675 2.871495 1.943564 2.530172 2.318592 12 S 2.754081 2.304926 2.955511 3.068149 3.641323 13 O 3.149997 2.979892 4.020520 3.703435 4.684523 14 H 1.091967 2.157099 3.388079 2.167308 4.299224 15 H 2.170821 3.402145 2.159978 1.085438 2.516499 16 H 4.591678 3.465646 4.232049 4.921259 4.955432 17 H 4.053639 2.730813 4.648980 4.876656 5.602203 18 H 4.873804 4.228335 3.467998 4.567604 3.771558 19 H 4.816860 4.638118 2.721090 4.007912 2.512403 6 7 8 9 10 6 H 0.000000 7 C 3.485202 0.000000 8 C 2.194295 1.487963 0.000000 9 C 4.666408 1.339869 2.498262 0.000000 10 C 2.670721 2.491355 1.341395 2.976638 0.000000 11 O 3.723356 2.467039 2.882684 3.417222 3.973252 12 S 2.784619 3.111473 2.759285 4.223041 3.649791 13 O 3.108362 4.408467 3.902955 5.598564 4.746325 14 H 2.485158 3.949600 3.463759 5.250051 4.538214 15 H 4.303342 3.464866 3.976883 4.503172 5.302113 16 H 3.749701 2.778955 2.137696 2.746919 1.079300 17 H 2.487003 3.489661 2.135072 4.055194 1.079285 18 H 4.961313 2.136353 2.789606 1.081176 2.750103 19 H 5.607482 2.135360 3.496006 1.080832 4.056830 11 12 13 14 15 11 O 0.000000 12 S 1.471505 0.000000 13 O 2.614470 1.429687 0.000000 14 H 3.790309 3.413894 3.363678 0.000000 15 H 3.216420 3.842476 4.230242 2.492584 0.000000 16 H 4.515092 4.410458 5.622091 5.513117 5.986297 17 H 4.670470 4.030046 4.890019 4.726526 5.935930 18 H 4.231544 4.820372 6.210664 5.933796 5.479448 19 H 3.790796 4.861701 6.218106 5.873223 4.671706 16 17 18 19 16 H 0.000000 17 H 1.799091 0.000000 18 H 2.149343 3.775085 0.000000 19 H 3.775270 5.135665 1.803254 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571843 -0.376077 1.729608 2 6 0 0.205228 0.821658 1.131559 3 6 0 -0.679780 -1.554024 0.052612 4 6 0 0.121454 -1.598907 1.185763 5 1 0 -0.884678 -2.453216 -0.531280 6 1 0 0.622819 1.762173 1.496094 7 6 0 -1.560082 -0.376377 -0.179668 8 6 0 -1.051711 0.913800 0.359808 9 6 0 -2.731037 -0.513816 -0.816240 10 6 0 -1.676133 2.086705 0.176151 11 8 0 0.652458 -0.838505 -1.168296 12 16 0 1.397939 0.372123 -0.788869 13 8 0 2.759113 0.486253 -0.366751 14 1 0 1.305819 -0.388157 2.538016 15 1 0 0.515177 -2.539375 1.558158 16 1 0 -2.597231 2.194296 -0.376019 17 1 0 -1.314586 3.021520 0.576479 18 1 0 -3.417922 0.303722 -0.985833 19 1 0 -3.087680 -1.454689 -1.210906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589134 0.9422814 0.8590000 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7658451902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2\endoprod_opt_ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001197 -0.000003 -0.000394 Ang= 0.14 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) = 0.644061630891E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000286 -0.000025127 0.000007955 2 6 -0.000000515 0.000011342 -0.000007335 3 6 0.000007554 0.000004300 -0.000021779 4 6 0.000003765 0.000006913 0.000022679 5 1 -0.000002623 -0.000001421 0.000001886 6 1 0.000001998 0.000001978 -0.000001597 7 6 0.000001865 -0.000000926 -0.000002598 8 6 -0.000003434 0.000001384 -0.000001331 9 6 0.000000578 -0.000000173 -0.000000271 10 6 -0.000000705 -0.000000858 0.000000850 11 8 -0.000022749 -0.000013468 -0.000004419 12 16 0.000009353 0.000016046 0.000003484 13 8 0.000003958 0.000000512 0.000001938 14 1 0.000000825 -0.000000725 -0.000000568 15 1 0.000000738 0.000000220 0.000000729 16 1 0.000000059 0.000000105 -0.000000264 17 1 -0.000000132 0.000000025 0.000000376 18 1 -0.000000396 -0.000000070 0.000000581 19 1 0.000000148 -0.000000059 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025127 RMS 0.000007439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021791 RMS 0.000004474 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05777 0.00049 0.00919 0.01032 0.01254 Eigenvalues --- 0.01694 0.01769 0.01944 0.01974 0.02113 Eigenvalues --- 0.02464 0.02902 0.04177 0.04425 0.04582 Eigenvalues --- 0.05231 0.06598 0.07968 0.08533 0.08568 Eigenvalues --- 0.08816 0.10180 0.10521 0.10716 0.10820 Eigenvalues --- 0.10949 0.13546 0.14602 0.14975 0.15386 Eigenvalues --- 0.18023 0.21368 0.26029 0.26371 0.26855 Eigenvalues --- 0.26920 0.27275 0.27926 0.27949 0.28078 Eigenvalues --- 0.34571 0.37377 0.37852 0.39566 0.46292 Eigenvalues --- 0.49643 0.58306 0.62322 0.73963 0.75495 Eigenvalues --- 0.77107 Eigenvectors required to have negative eigenvalues: R9 D2 D9 R18 D4 1 0.77803 -0.20375 0.19905 -0.18080 -0.17373 D15 D10 D19 D16 R2 1 0.16262 0.15399 -0.15154 0.14213 0.14208 RFO step: Lambda0=5.204758787D-09 Lambda=-3.27757708D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00154333 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62300 0.00002 0.00000 0.00001 0.00001 2.62301 R2 2.66842 -0.00001 0.00000 -0.00002 -0.00002 2.66840 R3 2.06352 0.00000 0.00000 -0.00001 -0.00001 2.06351 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R5 2.79270 0.00000 0.00000 0.00003 0.00003 2.79273 R6 2.62394 0.00002 0.00000 -0.00001 -0.00001 2.62394 R7 2.06271 0.00000 0.00000 0.00000 0.00000 2.06272 R8 2.81292 0.00000 0.00000 -0.00004 -0.00004 2.81288 R9 3.67280 -0.00001 0.00000 0.00058 0.00058 3.67339 R10 2.05118 0.00000 0.00000 0.00002 0.00002 2.05120 R11 2.81184 0.00000 0.00000 0.00002 0.00002 2.81186 R12 2.53198 0.00000 0.00000 0.00002 0.00002 2.53200 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53486 R14 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03956 R18 2.78074 0.00002 0.00000 -0.00001 -0.00001 2.78074 R19 2.70172 0.00000 0.00000 0.00000 0.00000 2.70172 A1 2.09102 0.00000 0.00000 -0.00007 -0.00007 2.09095 A2 2.10140 0.00000 0.00000 0.00005 0.00005 2.10145 A3 2.08282 0.00000 0.00000 0.00001 0.00001 2.08283 A4 2.09266 0.00000 0.00000 0.00009 0.00009 2.09275 A5 2.09839 0.00000 0.00000 -0.00015 -0.00015 2.09824 A6 2.03308 0.00000 0.00000 0.00003 0.00003 2.03311 A7 2.11558 0.00000 0.00000 -0.00013 -0.00013 2.11545 A8 2.08768 0.00000 0.00000 0.00018 0.00018 2.08786 A9 1.70016 0.00001 0.00000 0.00040 0.00040 1.70057 A10 2.04569 0.00000 0.00000 -0.00001 -0.00001 2.04568 A11 1.66686 0.00000 0.00000 0.00030 0.00030 1.66716 A12 1.58689 -0.00001 0.00000 -0.00085 -0.00085 1.58603 A13 2.06050 0.00000 0.00000 0.00009 0.00009 2.06059 A14 2.09728 0.00000 0.00000 -0.00007 -0.00007 2.09721 A15 2.11449 0.00000 0.00000 -0.00003 -0.00003 2.11445 A16 2.01236 0.00000 0.00000 0.00003 0.00003 2.01239 A17 2.10577 0.00000 0.00000 0.00000 0.00000 2.10577 A18 2.16491 0.00000 0.00000 -0.00002 -0.00002 2.16489 A19 2.01071 0.00000 0.00000 0.00005 0.00005 2.01076 A20 2.11992 0.00000 0.00000 -0.00008 -0.00008 2.11984 A21 2.15254 0.00000 0.00000 0.00002 0.00002 2.15257 A22 2.15577 0.00000 0.00000 0.00001 0.00001 2.15579 A23 2.15454 0.00000 0.00000 -0.00001 -0.00001 2.15452 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15854 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97067 A28 2.08078 0.00001 0.00000 -0.00004 -0.00004 2.08074 A29 2.24483 0.00000 0.00000 0.00006 0.00006 2.24489 D1 -3.04732 0.00000 0.00000 0.00011 0.00011 -3.04720 D2 0.46929 0.00000 0.00000 0.00020 0.00020 0.46949 D3 -0.04174 0.00000 0.00000 0.00005 0.00005 -0.04169 D4 -2.80832 0.00000 0.00000 0.00014 0.00014 -2.80819 D5 0.00397 0.00000 0.00000 0.00040 0.00040 0.00437 D6 2.98914 0.00000 0.00000 0.00028 0.00028 2.98943 D7 -3.00306 0.00000 0.00000 0.00046 0.00046 -3.00259 D8 -0.01788 0.00000 0.00000 0.00034 0.00034 -0.01754 D9 -0.41262 0.00000 0.00000 -0.00147 -0.00147 -0.41409 D10 2.72406 0.00000 0.00000 -0.00178 -0.00178 2.72228 D11 3.09164 0.00000 0.00000 -0.00140 -0.00140 3.09024 D12 -0.05486 0.00000 0.00000 -0.00171 -0.00171 -0.05658 D13 2.91552 0.00000 0.00000 0.00005 0.00005 2.91558 D14 -0.06803 0.00000 0.00000 0.00018 0.00018 -0.06786 D15 -0.51194 0.00000 0.00000 0.00020 0.00020 -0.51174 D16 2.78769 0.00000 0.00000 0.00032 0.00032 2.78801 D17 1.15160 -0.00001 0.00000 -0.00053 -0.00053 1.15107 D18 -1.83195 0.00000 0.00000 -0.00040 -0.00040 -1.83236 D19 0.53492 0.00000 0.00000 -0.00148 -0.00148 0.53344 D20 -2.58943 0.00000 0.00000 -0.00182 -0.00182 -2.59125 D21 -2.88129 0.00000 0.00000 -0.00136 -0.00136 -2.88265 D22 0.27754 0.00000 0.00000 -0.00169 -0.00169 0.27584 D23 -1.19410 0.00000 0.00000 -0.00147 -0.00147 -1.19557 D24 1.96474 0.00000 0.00000 -0.00180 -0.00180 1.96293 D25 -0.89828 0.00000 0.00000 0.00062 0.00062 -0.89766 D26 -3.03661 0.00000 0.00000 0.00061 0.00061 -3.03600 D27 1.19669 0.00000 0.00000 0.00070 0.00070 1.19739 D28 -0.07334 0.00000 0.00000 0.00199 0.00199 -0.07135 D29 3.07327 0.00000 0.00000 0.00231 0.00231 3.07558 D30 3.05035 0.00000 0.00000 0.00234 0.00234 3.05269 D31 -0.08622 0.00000 0.00000 0.00266 0.00266 -0.08356 D32 3.11139 0.00000 0.00000 0.00027 0.00027 3.11166 D33 -0.02708 0.00000 0.00000 0.00025 0.00025 -0.02683 D34 -0.01140 0.00000 0.00000 -0.00009 -0.00009 -0.01149 D35 3.13332 0.00000 0.00000 -0.00011 -0.00011 3.13321 D36 -3.13574 0.00000 0.00000 0.00028 0.00028 -3.13546 D37 -0.00743 0.00000 0.00000 0.00027 0.00027 -0.00716 D38 0.00054 0.00000 0.00000 -0.00006 -0.00006 0.00047 D39 3.12884 0.00000 0.00000 -0.00007 -0.00007 3.12878 D40 1.85599 0.00000 0.00000 -0.00039 -0.00039 1.85560 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005228 0.001800 NO RMS Displacement 0.001543 0.001200 NO Predicted change in Energy=-1.378465D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525224 -0.510237 1.718105 2 6 0 0.213993 0.734866 1.189425 3 6 0 -0.729812 -1.535452 -0.054040 4 6 0 0.044084 -1.679679 1.089765 5 1 0 -0.953290 -2.388766 -0.696986 6 1 0 0.656346 1.635161 1.620276 7 6 0 -1.562571 -0.314276 -0.229858 8 6 0 -1.022028 0.920280 0.400811 9 6 0 -2.722246 -0.368767 -0.898783 10 6 0 -1.601864 2.123902 0.280735 11 8 0 0.652948 -0.793806 -1.201463 12 16 0 1.432090 0.362778 -0.731815 13 8 0 2.786867 0.400685 -0.276678 14 1 0 1.240584 -0.599245 2.538300 15 1 0 0.396155 -2.655178 1.410146 16 1 0 -2.506679 2.298927 -0.281020 17 1 0 -1.217216 3.018027 0.747046 18 1 0 -3.375759 0.482335 -1.030998 19 1 0 -3.102289 -1.269483 -1.359733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388037 0.000000 3 C 2.401391 2.755235 0.000000 4 C 1.412056 2.422566 1.388527 0.000000 5 H 3.398167 3.831210 1.091543 2.165649 0.000000 6 H 2.151627 1.091714 3.844159 3.412400 4.914531 7 C 2.862140 2.504245 1.488513 2.487382 2.211999 8 C 2.485081 1.477849 2.514538 2.893275 3.487072 9 C 4.173029 3.768304 2.458564 3.650397 2.692642 10 C 3.678209 2.460178 3.776695 4.222665 4.662698 11 O 2.936086 2.871561 1.943873 2.530851 2.319136 12 S 2.754391 2.305076 2.955753 3.068606 3.641736 13 O 3.150233 2.980069 4.020600 3.703773 4.684706 14 H 1.091963 2.157129 3.388093 2.167304 4.299134 15 H 2.170776 3.402101 2.159960 1.085447 2.516343 16 H 4.591333 3.465625 4.232168 4.920849 4.955856 17 H 4.053110 2.730730 4.649029 4.876144 5.602525 18 H 4.874468 4.228519 3.467989 4.568071 3.771358 19 H 4.817508 4.638248 2.721069 4.008486 2.512015 6 7 8 9 10 6 H 0.000000 7 C 3.485240 0.000000 8 C 2.194331 1.487972 0.000000 9 C 4.666505 1.339879 2.498265 0.000000 10 C 2.670721 2.491377 1.341392 2.976561 0.000000 11 O 3.723184 2.466270 2.882866 3.415290 3.974180 12 S 2.784433 3.111006 2.759773 4.221557 3.651259 13 O 3.108292 4.408058 3.903415 5.597266 4.747751 14 H 2.485291 3.949885 3.463701 5.250780 4.537801 15 H 4.303355 3.464973 3.976669 4.503693 5.301627 16 H 3.749699 2.778991 2.137698 2.746760 1.079302 17 H 2.486983 3.489678 2.135069 4.055149 1.079287 18 H 4.961465 2.136367 2.789610 1.081173 2.749925 19 H 5.607561 2.135361 3.496007 1.080832 4.056781 11 12 13 14 15 11 O 0.000000 12 S 1.471502 0.000000 13 O 2.614507 1.429687 0.000000 14 H 3.790646 3.414062 3.363771 0.000000 15 H 3.217320 3.843074 4.230742 2.492520 0.000000 16 H 4.516133 4.412006 5.623608 5.512708 5.985787 17 H 4.671645 4.031898 4.891949 4.725889 5.935311 18 H 4.229429 4.818632 6.209156 5.934672 5.480010 19 H 3.788551 4.859953 6.216480 5.874047 4.672417 16 17 18 19 16 H 0.000000 17 H 1.799094 0.000000 18 H 2.148900 3.774981 0.000000 19 H 3.775172 5.135636 1.803253 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572135 -0.373674 1.730275 2 6 0 0.205125 0.823136 1.130610 3 6 0 -0.679344 -1.554256 0.054953 4 6 0 0.121796 -1.597311 1.188234 5 1 0 -0.884109 -2.454465 -0.527423 6 1 0 0.622658 1.764295 1.493553 7 6 0 -1.559573 -0.377035 -0.179609 8 6 0 -1.052219 0.913786 0.359309 9 6 0 -2.729485 -0.515262 -0.817946 10 6 0 -1.677998 2.086003 0.175890 11 8 0 0.652357 -0.839547 -1.167505 12 16 0 1.397771 0.371583 -0.789564 13 8 0 2.758992 0.486419 -0.367787 14 1 0 1.306366 -0.384513 2.538466 15 1 0 0.515618 -2.537183 1.562052 16 1 0 -2.599554 2.192550 -0.375722 17 1 0 -1.317193 3.021250 0.575880 18 1 0 -3.416210 0.302004 -0.989467 19 1 0 -3.085341 -1.456576 -1.212270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5584907 0.9421701 0.8591642 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7618773044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2\endoprod_opt_ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000487 0.000022 -0.000185 Ang= 0.06 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) = 0.644068049257E-02 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008197 0.000034803 -0.000014343 2 6 -0.000000861 -0.000006116 0.000007550 3 6 -0.000013553 -0.000002827 0.000024350 4 6 -0.000000299 -0.000016627 -0.000039708 5 1 0.000005901 0.000005932 -0.000007156 6 1 -0.000003993 -0.000003209 0.000004266 7 6 -0.000007398 0.000004858 0.000007739 8 6 0.000002968 -0.000001008 0.000002000 9 6 -0.000004325 -0.000000737 0.000007178 10 6 0.000003858 0.000001285 -0.000006024 11 8 0.000038108 0.000001292 0.000014977 12 16 -0.000018305 -0.000016697 -0.000000897 13 8 -0.000007143 -0.000001055 -0.000000236 14 1 -0.000001873 0.000001131 0.000001738 15 1 -0.000002151 -0.000000953 -0.000000670 16 1 0.000000163 -0.000000226 0.000000097 17 1 0.000000043 -0.000000113 -0.000000353 18 1 0.000000772 0.000000047 -0.000000905 19 1 -0.000000108 0.000000219 0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039708 RMS 0.000011097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037029 RMS 0.000009633 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05868 0.00208 0.01027 0.01090 0.01238 Eigenvalues --- 0.01706 0.01790 0.01947 0.01971 0.02117 Eigenvalues --- 0.02476 0.02905 0.04194 0.04427 0.04595 Eigenvalues --- 0.05266 0.06610 0.07980 0.08533 0.08569 Eigenvalues --- 0.08850 0.10181 0.10522 0.10716 0.10820 Eigenvalues --- 0.10949 0.13558 0.14612 0.14977 0.15401 Eigenvalues --- 0.18018 0.21448 0.26029 0.26373 0.26855 Eigenvalues --- 0.26920 0.27275 0.27926 0.27949 0.28078 Eigenvalues --- 0.34479 0.37382 0.37849 0.39575 0.46284 Eigenvalues --- 0.49643 0.58305 0.62318 0.73972 0.75496 Eigenvalues --- 0.77105 Eigenvectors required to have negative eigenvalues: R9 D2 D9 R18 D4 1 0.77735 -0.20253 0.19344 -0.18279 -0.17194 D15 D19 D10 R2 D16 1 0.16437 -0.15785 0.14809 0.14356 0.14274 RFO step: Lambda0=2.587749993D-09 Lambda=-1.33976274D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00134739 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62301 -0.00002 0.00000 -0.00001 -0.00001 2.62300 R2 2.66840 0.00002 0.00000 0.00003 0.00003 2.66843 R3 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R5 2.79273 -0.00001 0.00000 -0.00003 -0.00003 2.79270 R6 2.62394 -0.00003 0.00000 0.00000 0.00000 2.62393 R7 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R8 2.81288 0.00001 0.00000 0.00003 0.00003 2.81291 R9 3.67339 -0.00001 0.00000 -0.00034 -0.00034 3.67305 R10 2.05120 0.00000 0.00000 -0.00001 -0.00001 2.05119 R11 2.81186 0.00000 0.00000 -0.00001 -0.00001 2.81185 R12 2.53200 0.00000 0.00000 -0.00001 -0.00001 2.53199 R13 2.53486 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78074 -0.00003 0.00000 -0.00001 -0.00001 2.78073 R19 2.70172 -0.00001 0.00000 -0.00001 -0.00001 2.70171 A1 2.09095 0.00001 0.00000 0.00006 0.00006 2.09101 A2 2.10145 0.00000 0.00000 -0.00004 -0.00004 2.10142 A3 2.08283 0.00000 0.00000 -0.00002 -0.00002 2.08281 A4 2.09275 0.00000 0.00000 -0.00006 -0.00006 2.09268 A5 2.09824 0.00000 0.00000 0.00014 0.00014 2.09838 A6 2.03311 0.00000 0.00000 -0.00002 -0.00002 2.03309 A7 2.11545 0.00000 0.00000 0.00012 0.00012 2.11557 A8 2.08786 0.00000 0.00000 -0.00016 -0.00016 2.08770 A9 1.70057 -0.00004 0.00000 -0.00032 -0.00032 1.70025 A10 2.04568 0.00000 0.00000 0.00001 0.00001 2.04569 A11 1.66716 0.00000 0.00000 -0.00025 -0.00025 1.66691 A12 1.58603 0.00003 0.00000 0.00069 0.00069 1.58672 A13 2.06059 -0.00001 0.00000 -0.00006 -0.00006 2.06052 A14 2.09721 0.00001 0.00000 0.00004 0.00004 2.09725 A15 2.11445 0.00000 0.00000 0.00003 0.00003 2.11448 A16 2.01239 0.00000 0.00000 -0.00001 -0.00001 2.01238 A17 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10577 A18 2.16489 0.00000 0.00000 0.00001 0.00001 2.16491 A19 2.01076 0.00000 0.00000 -0.00004 -0.00004 2.01072 A20 2.11984 0.00000 0.00000 0.00006 0.00006 2.11991 A21 2.15257 0.00000 0.00000 -0.00002 -0.00002 2.15254 A22 2.15579 0.00000 0.00000 -0.00001 -0.00001 2.15578 A23 2.15452 0.00000 0.00000 0.00001 0.00001 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.08074 -0.00004 0.00000 0.00004 0.00004 2.08078 A29 2.24489 0.00000 0.00000 -0.00003 -0.00003 2.24486 D1 -3.04720 0.00000 0.00000 -0.00006 -0.00006 -3.04727 D2 0.46949 0.00000 0.00000 -0.00026 -0.00026 0.46923 D3 -0.04169 0.00000 0.00000 -0.00001 -0.00001 -0.04171 D4 -2.80819 0.00000 0.00000 -0.00020 -0.00020 -2.80839 D5 0.00437 0.00000 0.00000 -0.00031 -0.00031 0.00406 D6 2.98943 0.00001 0.00000 -0.00023 -0.00023 2.98920 D7 -3.00259 0.00000 0.00000 -0.00036 -0.00036 -3.00295 D8 -0.01754 0.00000 0.00000 -0.00027 -0.00027 -0.01781 D9 -0.41409 0.00000 0.00000 0.00134 0.00134 -0.41274 D10 2.72228 0.00001 0.00000 0.00161 0.00161 2.72390 D11 3.09024 0.00000 0.00000 0.00117 0.00117 3.09141 D12 -0.05658 0.00001 0.00000 0.00144 0.00144 -0.05514 D13 2.91558 -0.00001 0.00000 -0.00004 -0.00004 2.91554 D14 -0.06786 -0.00001 0.00000 -0.00013 -0.00013 -0.06798 D15 -0.51174 0.00000 0.00000 -0.00015 -0.00015 -0.51189 D16 2.78801 0.00000 0.00000 -0.00024 -0.00024 2.78777 D17 1.15107 0.00001 0.00000 0.00043 0.00043 1.15151 D18 -1.83236 0.00001 0.00000 0.00034 0.00034 -1.83201 D19 0.53344 0.00000 0.00000 0.00125 0.00125 0.53469 D20 -2.59125 0.00000 0.00000 0.00158 0.00158 -2.58967 D21 -2.88265 0.00001 0.00000 0.00116 0.00116 -2.88149 D22 0.27584 0.00000 0.00000 0.00149 0.00149 0.27733 D23 -1.19557 0.00002 0.00000 0.00124 0.00124 -1.19432 D24 1.96293 0.00002 0.00000 0.00157 0.00157 1.96450 D25 -0.89766 -0.00001 0.00000 -0.00048 -0.00048 -0.89813 D26 -3.03600 0.00000 0.00000 -0.00048 -0.00048 -3.03648 D27 1.19739 -0.00001 0.00000 -0.00056 -0.00056 1.19683 D28 -0.07135 0.00000 0.00000 -0.00174 -0.00174 -0.07309 D29 3.07558 0.00000 0.00000 -0.00202 -0.00202 3.07356 D30 3.05269 0.00000 0.00000 -0.00208 -0.00208 3.05061 D31 -0.08356 0.00000 0.00000 -0.00236 -0.00236 -0.08592 D32 3.11166 0.00000 0.00000 -0.00027 -0.00027 3.11139 D33 -0.02683 0.00000 0.00000 -0.00026 -0.00026 -0.02709 D34 -0.01149 0.00000 0.00000 0.00008 0.00008 -0.01141 D35 3.13321 0.00000 0.00000 0.00010 0.00010 3.13330 D36 -3.13546 0.00000 0.00000 -0.00025 -0.00025 -3.13571 D37 -0.00716 0.00000 0.00000 -0.00025 -0.00025 -0.00741 D38 0.00047 0.00000 0.00000 0.00004 0.00004 0.00052 D39 3.12878 0.00000 0.00000 0.00005 0.00005 3.12882 D40 1.85560 0.00000 0.00000 0.00026 0.00026 1.85586 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004579 0.001800 NO RMS Displacement 0.001347 0.001200 NO Predicted change in Energy=-6.569428D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524856 -0.510636 1.718077 2 6 0 0.213559 0.734651 1.189888 3 6 0 -0.729479 -1.535306 -0.054834 4 6 0 0.044286 -1.679939 1.089007 5 1 0 -0.952575 -2.388225 -0.698428 6 1 0 0.655508 1.634801 1.621452 7 6 0 -1.562746 -0.314328 -0.229750 8 6 0 -1.021950 0.920294 0.400556 9 6 0 -2.723195 -0.369149 -0.897289 10 6 0 -1.601009 2.124172 0.279280 11 8 0 0.653683 -0.793325 -1.201253 12 16 0 1.432339 0.363363 -0.731069 13 8 0 2.786938 0.401499 -0.275434 14 1 0 1.239864 -0.599841 2.538561 15 1 0 0.396611 -2.655491 1.408924 16 1 0 -2.505319 2.299347 -0.283238 17 1 0 -1.216183 3.018381 0.745281 18 1 0 -3.377183 0.481734 -1.028575 19 1 0 -3.103466 -1.269932 -1.357920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388030 0.000000 3 C 2.401358 2.755241 0.000000 4 C 1.412072 2.422617 1.388525 0.000000 5 H 3.398182 3.831182 1.091539 2.165715 0.000000 6 H 2.151582 1.091713 3.844177 3.412417 4.914521 7 C 2.861931 2.504194 1.488529 2.487281 2.212017 8 C 2.485162 1.477833 2.514536 2.893447 3.486959 9 C 4.172528 3.768183 2.458568 3.649998 2.692826 10 C 3.678540 2.460211 3.776636 4.223022 4.662415 11 O 2.935813 2.871581 1.943695 2.530363 2.318751 12 S 2.754217 2.305071 2.955620 3.068297 3.641445 13 O 3.150093 2.980006 4.020580 3.703541 4.684596 14 H 1.091966 2.157103 3.388083 2.167309 4.299210 15 H 2.170812 3.402138 2.159972 1.085441 2.516478 16 H 4.591647 3.465642 4.232061 4.921205 4.955475 17 H 4.053580 2.730799 4.648992 4.876591 5.602248 18 H 4.873890 4.228354 3.467991 4.567651 3.771524 19 H 4.816950 4.638139 2.721079 4.007979 2.512338 6 7 8 9 10 6 H 0.000000 7 C 3.485212 0.000000 8 C 2.194304 1.487965 0.000000 9 C 4.666423 1.339871 2.498259 0.000000 10 C 2.670727 2.491357 1.341395 2.976620 0.000000 11 O 3.723368 2.466945 2.882713 3.416962 3.973338 12 S 2.784668 3.111450 2.759399 4.222874 3.649994 13 O 3.108409 4.408429 3.903042 5.598407 4.746514 14 H 2.485193 3.949645 3.463767 5.250154 4.538190 15 H 4.303347 3.464878 3.976853 4.503239 5.302052 16 H 3.749706 2.778957 2.137696 2.746889 1.079300 17 H 2.487006 3.489662 2.135071 4.055179 1.079286 18 H 4.961331 2.136356 2.789601 1.081175 2.750069 19 H 5.607497 2.135361 3.496004 1.080832 4.056815 11 12 13 14 15 11 O 0.000000 12 S 1.471498 0.000000 13 O 2.614483 1.429684 0.000000 14 H 3.790417 3.413985 3.363731 0.000000 15 H 3.216640 3.842627 4.230355 2.492559 0.000000 16 H 4.515160 4.410639 5.622266 5.513098 5.986236 17 H 4.670600 4.030310 4.890288 4.726474 5.935853 18 H 4.231250 4.820168 6.210479 5.933919 5.479517 19 H 3.790498 4.861494 6.217903 5.873339 4.671802 16 17 18 19 16 H 0.000000 17 H 1.799092 0.000000 18 H 2.149276 3.775058 0.000000 19 H 3.775245 5.135652 1.803254 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571828 -0.375869 1.729727 2 6 0 0.205171 0.821785 1.131551 3 6 0 -0.679771 -1.554066 0.052863 4 6 0 0.121422 -1.598771 1.186042 5 1 0 -0.884665 -2.453359 -0.530871 6 1 0 0.622784 1.762362 1.495902 7 6 0 -1.560014 -0.376439 -0.179697 8 6 0 -1.051773 0.913789 0.359788 9 6 0 -2.730824 -0.513925 -0.816529 10 6 0 -1.676334 2.086626 0.176170 11 8 0 0.652447 -0.838550 -1.168277 12 16 0 1.397965 0.372081 -0.788959 13 8 0 2.759129 0.486249 -0.366829 14 1 0 1.305847 -0.387857 2.538097 15 1 0 0.515147 -2.539182 1.558584 16 1 0 -2.597451 2.194125 -0.375987 17 1 0 -1.314892 3.021471 0.576523 18 1 0 -3.417674 0.303597 -0.986338 19 1 0 -3.087370 -1.454827 -1.211213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588173 0.9422459 0.8590165 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7636982799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2\endoprod_opt_ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000449 -0.000011 0.000169 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) = 0.644061478101E-02 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000121 0.000001066 -0.000000138 2 6 -0.000000338 0.000000050 0.000000712 3 6 -0.000000883 0.000000316 0.000001042 4 6 -0.000000239 -0.000000878 -0.000000413 5 1 0.000000153 -0.000000015 -0.000000224 6 1 0.000000147 -0.000000095 -0.000000486 7 6 0.000000233 0.000000037 -0.000000631 8 6 0.000001122 -0.000000259 -0.000000416 9 6 -0.000000107 -0.000000157 0.000000143 10 6 -0.000000111 0.000000111 0.000000194 11 8 0.000000644 0.000000267 -0.000000959 12 16 -0.000000730 -0.000000616 0.000001285 13 8 -0.000000261 0.000000168 -0.000000143 14 1 0.000000056 -0.000000041 -0.000000013 15 1 0.000000230 0.000000064 -0.000000006 16 1 -0.000000046 -0.000000021 0.000000065 17 1 0.000000014 -0.000000007 -0.000000029 18 1 -0.000000018 0.000000001 0.000000031 19 1 0.000000012 0.000000009 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004133 RMS 0.000000527 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 9 10 11 12 13 14 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05818 0.00201 0.01029 0.01059 0.01229 Eigenvalues --- 0.01704 0.01800 0.01949 0.01967 0.02125 Eigenvalues --- 0.02488 0.02914 0.04190 0.04428 0.04594 Eigenvalues --- 0.05267 0.06598 0.07970 0.08533 0.08565 Eigenvalues --- 0.08832 0.10179 0.10522 0.10716 0.10820 Eigenvalues --- 0.10949 0.13558 0.14649 0.14977 0.15408 Eigenvalues --- 0.18013 0.21557 0.26029 0.26374 0.26855 Eigenvalues --- 0.26920 0.27274 0.27924 0.27948 0.28078 Eigenvalues --- 0.34109 0.37389 0.37844 0.39577 0.46244 Eigenvalues --- 0.49641 0.58296 0.62285 0.73985 0.75498 Eigenvalues --- 0.77103 Eigenvectors required to have negative eigenvalues: R9 D2 D9 R18 D4 1 0.77658 -0.20439 0.19429 -0.18193 -0.17488 D15 D19 D10 R2 D16 1 0.16052 -0.15503 0.14859 0.14256 0.14197 RFO step: Lambda0=3.159278394D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R2 2.66843 0.00000 0.00000 0.00000 0.00000 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R5 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R6 2.62393 0.00000 0.00000 0.00000 0.00000 2.62393 R7 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R8 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R9 3.67305 0.00000 0.00000 0.00000 0.00000 3.67305 R10 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R11 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R12 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78073 0.00000 0.00000 0.00000 0.00000 2.78073 R19 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 A1 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A2 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A3 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A4 2.09268 0.00000 0.00000 0.00000 0.00000 2.09269 A5 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A6 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 A7 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A8 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A9 1.70025 0.00000 0.00000 0.00000 0.00000 1.70025 A10 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A11 1.66691 0.00000 0.00000 -0.00001 -0.00001 1.66690 A12 1.58672 0.00000 0.00000 0.00000 0.00000 1.58672 A13 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 A14 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A15 2.11448 0.00000 0.00000 0.00000 0.00000 2.11449 A16 2.01238 0.00000 0.00000 0.00000 0.00000 2.01237 A17 2.10577 0.00000 0.00000 0.00000 0.00000 2.10577 A18 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A19 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A20 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A21 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.08078 0.00000 0.00000 -0.00001 -0.00001 2.08077 A29 2.24486 0.00000 0.00000 0.00000 0.00000 2.24486 D1 -3.04727 0.00000 0.00000 0.00001 0.00001 -3.04726 D2 0.46923 0.00000 0.00000 0.00001 0.00001 0.46924 D3 -0.04171 0.00000 0.00000 0.00000 0.00000 -0.04170 D4 -2.80839 0.00000 0.00000 0.00001 0.00001 -2.80839 D5 0.00406 0.00000 0.00000 -0.00001 -0.00001 0.00406 D6 2.98920 0.00000 0.00000 -0.00001 -0.00001 2.98919 D7 -3.00295 0.00000 0.00000 0.00000 0.00000 -3.00296 D8 -0.01781 0.00000 0.00000 -0.00001 -0.00001 -0.01782 D9 -0.41274 0.00000 0.00000 -0.00001 -0.00001 -0.41275 D10 2.72390 0.00000 0.00000 -0.00001 -0.00001 2.72388 D11 3.09141 0.00000 0.00000 0.00000 0.00000 3.09140 D12 -0.05514 0.00000 0.00000 -0.00001 -0.00001 -0.05515 D13 2.91554 0.00000 0.00000 0.00000 0.00000 2.91553 D14 -0.06798 0.00000 0.00000 0.00000 0.00000 -0.06799 D15 -0.51189 0.00000 0.00000 0.00000 0.00000 -0.51189 D16 2.78777 0.00000 0.00000 0.00000 0.00000 2.78777 D17 1.15151 0.00000 0.00000 0.00000 0.00000 1.15151 D18 -1.83201 0.00000 0.00000 0.00000 0.00000 -1.83201 D19 0.53469 0.00000 0.00000 0.00000 0.00000 0.53469 D20 -2.58967 0.00000 0.00000 0.00000 0.00000 -2.58967 D21 -2.88149 0.00000 0.00000 0.00001 0.00001 -2.88149 D22 0.27733 0.00000 0.00000 0.00001 0.00001 0.27734 D23 -1.19432 0.00000 0.00000 0.00000 0.00000 -1.19433 D24 1.96450 0.00000 0.00000 0.00000 0.00000 1.96450 D25 -0.89813 0.00000 0.00000 0.00000 0.00000 -0.89813 D26 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D27 1.19683 0.00000 0.00000 0.00000 0.00000 1.19684 D28 -0.07309 0.00000 0.00000 0.00000 0.00000 -0.07309 D29 3.07356 0.00000 0.00000 0.00001 0.00001 3.07357 D30 3.05061 0.00000 0.00000 0.00000 0.00000 3.05061 D31 -0.08592 0.00000 0.00000 0.00001 0.00001 -0.08592 D32 3.11139 0.00000 0.00000 0.00000 0.00000 3.11139 D33 -0.02709 0.00000 0.00000 0.00000 0.00000 -0.02709 D34 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01140 D35 3.13330 0.00000 0.00000 0.00000 0.00000 3.13331 D36 -3.13571 0.00000 0.00000 0.00001 0.00001 -3.13571 D37 -0.00741 0.00000 0.00000 0.00001 0.00001 -0.00740 D38 0.00052 0.00000 0.00000 0.00000 0.00000 0.00051 D39 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D40 1.85586 0.00000 0.00000 0.00001 0.00001 1.85588 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-3.676331D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,14) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4778 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,7) 1.4885 -DE/DX = 0.0 ! ! R9 R(3,11) 1.9437 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0854 -DE/DX = 0.0 ! ! R11 R(7,8) 1.488 -DE/DX = 0.0 ! ! R12 R(7,9) 1.3399 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3414 -DE/DX = 0.0 ! ! R14 R(9,18) 1.0812 -DE/DX = 0.0 ! ! R15 R(9,19) 1.0808 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0793 -DE/DX = 0.0 ! ! R17 R(10,17) 1.0793 -DE/DX = 0.0 ! ! R18 R(11,12) 1.4715 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.8061 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.4023 -DE/DX = 0.0 ! ! A3 A(4,1,14) 119.3362 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.902 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.2282 -DE/DX = 0.0 ! ! A6 A(6,2,8) 116.4877 -DE/DX = 0.0 ! ! A7 A(4,3,5) 121.2131 -DE/DX = 0.0 ! ! A8 A(4,3,7) 119.6164 -DE/DX = 0.0 ! ! A9 A(4,3,11) 97.4169 -DE/DX = 0.0 ! ! A10 A(5,3,7) 117.2093 -DE/DX = 0.0 ! ! A11 A(5,3,11) 95.5068 -DE/DX = 0.0 ! ! A12 A(7,3,11) 90.9125 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.0594 -DE/DX = 0.0 ! ! A14 A(1,4,15) 120.1637 -DE/DX = 0.0 ! ! A15 A(3,4,15) 121.151 -DE/DX = 0.0 ! ! A16 A(3,7,8) 115.3006 -DE/DX = 0.0 ! ! A17 A(3,7,9) 120.6515 -DE/DX = 0.0 ! ! A18 A(8,7,9) 124.0399 -DE/DX = 0.0 ! ! A19 A(2,8,7) 115.2059 -DE/DX = 0.0 ! ! A20 A(2,8,10) 121.4618 -DE/DX = 0.0 ! ! A21 A(7,8,10) 123.3316 -DE/DX = 0.0 ! ! A22 A(7,9,18) 123.5169 -DE/DX = 0.0 ! ! A23 A(7,9,19) 123.4457 -DE/DX = 0.0 ! ! A24 A(18,9,19) 113.0372 -DE/DX = 0.0 ! ! A25 A(8,10,16) 123.6749 -DE/DX = 0.0 ! ! A26 A(8,10,17) 123.4099 -DE/DX = 0.0 ! ! A27 A(16,10,17) 112.9114 -DE/DX = 0.0 ! ! A28 A(3,11,12) 119.22 -DE/DX = 0.0 ! ! A29 A(11,12,13) 128.6211 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -174.5956 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 26.885 -DE/DX = 0.0 ! ! D3 D(14,1,2,6) -2.3896 -DE/DX = 0.0 ! ! D4 D(14,1,2,8) -160.909 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.2327 -DE/DX = 0.0 ! ! D6 D(2,1,4,15) 171.2687 -DE/DX = 0.0 ! ! D7 D(14,1,4,3) -172.0566 -DE/DX = 0.0 ! ! D8 D(14,1,4,15) -1.0207 -DE/DX = 0.0 ! ! D9 D(1,2,8,7) -23.6485 -DE/DX = 0.0 ! ! D10 D(1,2,8,10) 156.0678 -DE/DX = 0.0 ! ! D11 D(6,2,8,7) 177.1246 -DE/DX = 0.0 ! ! D12 D(6,2,8,10) -3.1591 -DE/DX = 0.0 ! ! D13 D(5,3,4,1) 167.048 -DE/DX = 0.0 ! ! D14 D(5,3,4,15) -3.8952 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) -29.3294 -DE/DX = 0.0 ! ! D16 D(7,3,4,15) 159.7275 -DE/DX = 0.0 ! ! D17 D(11,3,4,1) 65.9765 -DE/DX = 0.0 ! ! D18 D(11,3,4,15) -104.9666 -DE/DX = 0.0 ! ! D19 D(4,3,7,8) 30.6356 -DE/DX = 0.0 ! ! D20 D(4,3,7,9) -148.3773 -DE/DX = 0.0 ! ! D21 D(5,3,7,8) -165.0972 -DE/DX = 0.0 ! ! D22 D(5,3,7,9) 15.8899 -DE/DX = 0.0 ! ! D23 D(11,3,7,8) -68.4297 -DE/DX = 0.0 ! ! D24 D(11,3,7,9) 112.5574 -DE/DX = 0.0 ! ! D25 D(4,3,11,12) -51.4593 -DE/DX = 0.0 ! ! D26 D(5,3,11,12) -173.9776 -DE/DX = 0.0 ! ! D27 D(7,3,11,12) 68.5736 -DE/DX = 0.0 ! ! D28 D(3,7,8,2) -4.1878 -DE/DX = 0.0 ! ! D29 D(3,7,8,10) 176.1018 -DE/DX = 0.0 ! ! D30 D(9,7,8,2) 174.7873 -DE/DX = 0.0 ! ! D31 D(9,7,8,10) -4.923 -DE/DX = 0.0 ! ! D32 D(3,7,9,18) 178.2694 -DE/DX = 0.0 ! ! D33 D(3,7,9,19) -1.5519 -DE/DX = 0.0 ! ! D34 D(8,7,9,18) -0.6537 -DE/DX = 0.0 ! ! D35 D(8,7,9,19) 179.525 -DE/DX = 0.0 ! ! D36 D(2,8,10,16) -179.6632 -DE/DX = 0.0 ! ! D37 D(2,8,10,17) -0.4245 -DE/DX = 0.0 ! ! D38 D(7,8,10,16) 0.0296 -DE/DX = 0.0 ! ! D39 D(7,8,10,17) 179.2682 -DE/DX = 0.0 ! ! D40 D(3,11,12,13) 106.3331 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524856 -0.510636 1.718077 2 6 0 0.213559 0.734651 1.189888 3 6 0 -0.729479 -1.535306 -0.054834 4 6 0 0.044286 -1.679939 1.089007 5 1 0 -0.952575 -2.388225 -0.698428 6 1 0 0.655508 1.634801 1.621452 7 6 0 -1.562746 -0.314328 -0.229750 8 6 0 -1.021950 0.920294 0.400556 9 6 0 -2.723195 -0.369149 -0.897289 10 6 0 -1.601009 2.124172 0.279280 11 8 0 0.653683 -0.793325 -1.201253 12 16 0 1.432339 0.363363 -0.731069 13 8 0 2.786938 0.401499 -0.275434 14 1 0 1.239864 -0.599841 2.538561 15 1 0 0.396611 -2.655491 1.408924 16 1 0 -2.505319 2.299347 -0.283238 17 1 0 -1.216183 3.018381 0.745281 18 1 0 -3.377183 0.481734 -1.028575 19 1 0 -3.103466 -1.269932 -1.357920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388030 0.000000 3 C 2.401358 2.755241 0.000000 4 C 1.412072 2.422617 1.388525 0.000000 5 H 3.398182 3.831182 1.091539 2.165715 0.000000 6 H 2.151582 1.091713 3.844177 3.412417 4.914521 7 C 2.861931 2.504194 1.488529 2.487281 2.212017 8 C 2.485162 1.477833 2.514536 2.893447 3.486959 9 C 4.172528 3.768183 2.458568 3.649998 2.692826 10 C 3.678540 2.460211 3.776636 4.223022 4.662415 11 O 2.935813 2.871581 1.943695 2.530363 2.318751 12 S 2.754217 2.305071 2.955620 3.068297 3.641445 13 O 3.150093 2.980006 4.020580 3.703541 4.684596 14 H 1.091966 2.157103 3.388083 2.167309 4.299210 15 H 2.170812 3.402138 2.159972 1.085441 2.516478 16 H 4.591647 3.465642 4.232061 4.921205 4.955475 17 H 4.053580 2.730799 4.648992 4.876591 5.602248 18 H 4.873890 4.228354 3.467991 4.567651 3.771524 19 H 4.816950 4.638139 2.721079 4.007979 2.512338 6 7 8 9 10 6 H 0.000000 7 C 3.485212 0.000000 8 C 2.194304 1.487965 0.000000 9 C 4.666423 1.339871 2.498259 0.000000 10 C 2.670727 2.491357 1.341395 2.976620 0.000000 11 O 3.723368 2.466945 2.882713 3.416962 3.973338 12 S 2.784668 3.111450 2.759399 4.222874 3.649994 13 O 3.108409 4.408429 3.903042 5.598407 4.746514 14 H 2.485193 3.949645 3.463767 5.250154 4.538190 15 H 4.303347 3.464878 3.976853 4.503239 5.302052 16 H 3.749706 2.778957 2.137696 2.746889 1.079300 17 H 2.487006 3.489662 2.135071 4.055179 1.079286 18 H 4.961331 2.136356 2.789601 1.081175 2.750069 19 H 5.607497 2.135361 3.496004 1.080832 4.056815 11 12 13 14 15 11 O 0.000000 12 S 1.471498 0.000000 13 O 2.614483 1.429684 0.000000 14 H 3.790417 3.413985 3.363731 0.000000 15 H 3.216640 3.842627 4.230355 2.492559 0.000000 16 H 4.515160 4.410639 5.622266 5.513098 5.986236 17 H 4.670600 4.030310 4.890288 4.726474 5.935853 18 H 4.231250 4.820168 6.210479 5.933919 5.479517 19 H 3.790498 4.861494 6.217903 5.873339 4.671802 16 17 18 19 16 H 0.000000 17 H 1.799092 0.000000 18 H 2.149276 3.775058 0.000000 19 H 3.775245 5.135652 1.803254 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571828 -0.375869 1.729727 2 6 0 0.205171 0.821785 1.131551 3 6 0 -0.679771 -1.554066 0.052863 4 6 0 0.121422 -1.598771 1.186042 5 1 0 -0.884665 -2.453359 -0.530871 6 1 0 0.622784 1.762362 1.495902 7 6 0 -1.560014 -0.376439 -0.179697 8 6 0 -1.051773 0.913789 0.359788 9 6 0 -2.730824 -0.513925 -0.816529 10 6 0 -1.676334 2.086626 0.176170 11 8 0 0.652447 -0.838550 -1.168277 12 16 0 1.397965 0.372081 -0.788959 13 8 0 2.759129 0.486249 -0.366829 14 1 0 1.305847 -0.387857 2.538097 15 1 0 0.515147 -2.539182 1.558584 16 1 0 -2.597451 2.194125 -0.375987 17 1 0 -1.314892 3.021471 0.576523 18 1 0 -3.417674 0.303597 -0.986338 19 1 0 -3.087370 -1.454827 -1.211213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588173 0.9422459 0.8590165 ********************************************************************** 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 -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996847 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349685 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877126 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353764 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854866 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828590 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.008094 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.900562 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.327581 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400781 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.624160 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810145 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.628686 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853439 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.827418 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838104 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838673 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839670 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841808 Mulliken charges: 1 1 C 0.003153 2 C -0.349685 3 C 0.122874 4 C -0.353764 5 H 0.145134 6 H 0.171410 7 C -0.008094 8 C 0.099438 9 C -0.327581 10 C -0.400781 11 O -0.624160 12 S 1.189855 13 O -0.628686 14 H 0.146561 15 H 0.172582 16 H 0.161896 17 H 0.161327 18 H 0.160330 19 H 0.158192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149714 2 C -0.178275 3 C 0.268008 4 C -0.181183 7 C -0.008094 8 C 0.099438 9 C -0.009059 10 C -0.077558 11 O -0.624160 12 S 1.189855 13 O -0.628686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4728 Y= 0.3391 Z= 0.0813 Tot= 2.4973 N-N= 3.477636982799D+02 E-N=-6.237550973013D+02 KE=-3.449011191691D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|LEM215|29-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.524856025,-0.5106355897,1.71 8076934|C,0.2135592553,0.7346507375,1.1898876394|C,-0.7294787406,-1.53 53056509,-0.054834125|C,0.0442858783,-1.6799387927,1.0890065228|H,-0.9 525750573,-2.3882253458,-0.6984276327|H,0.6555080016,1.6348007739,1.62 14524754|C,-1.5627461651,-0.3143277972,-0.2297502848|C,-1.0219500758,0 .9202944962,0.4005563757|C,-2.7231949961,-0.3691490507,-0.897288503|C, -1.6010094211,2.1241723211,0.2792797595|O,0.653683408,-0.7933254744,-1 .2012534196|S,1.4323388692,0.3633633003,-0.731068739|O,2.7869379086,0. 4014985791,-0.2754336926|H,1.2398642548,-0.5998412753,2.5385613351|H,0 .3966107961,-2.6554905717,1.4089239535|H,-2.505319051,2.2993469837,-0. 283238426|H,-1.2161833316,3.0183812106,0.7452805857|H,-3.3771831502,0. 4817343467,-1.0285750825|H,-3.1034664081,-1.2699322008,-1.357919676||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=9.643e-009|RMSF=4. 458e-007|Dipole=-0.9681056,0.166253,0.0209477|PG=C01 [X(C8H8O2S1)]||@ IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 20:15:25 2018. 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2\endoprod_opt_ts2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.524856025,-0.5106355897,1.718076934 C,0,0.2135592553,0.7346507375,1.1898876394 C,0,-0.7294787406,-1.5353056509,-0.054834125 C,0,0.0442858783,-1.6799387927,1.0890065228 H,0,-0.9525750573,-2.3882253458,-0.6984276327 H,0,0.6555080016,1.6348007739,1.6214524754 C,0,-1.5627461651,-0.3143277972,-0.2297502848 C,0,-1.0219500758,0.9202944962,0.4005563757 C,0,-2.7231949961,-0.3691490507,-0.897288503 C,0,-1.6010094211,2.1241723211,0.2792797595 O,0,0.653683408,-0.7933254744,-1.2012534196 S,0,1.4323388692,0.3633633003,-0.731068739 O,0,2.7869379086,0.4014985791,-0.2754336926 H,0,1.2398642548,-0.5998412753,2.5385613351 H,0,0.3966107961,-2.6554905717,1.4089239535 H,0,-2.505319051,2.2993469837,-0.283238426 H,0,-1.2161833316,3.0183812106,0.7452805857 H,0,-3.3771831502,0.4817343467,-1.0285750825 H,0,-3.1034664081,-1.2699322008,-1.357919676 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4778 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.4885 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.9437 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.488 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.3399 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(9,18) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(10,17) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.8061 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.4023 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 119.3362 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 119.902 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.2282 calculate D2E/DX2 analytically ! ! A6 A(6,2,8) 116.4877 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 121.2131 calculate D2E/DX2 analytically ! ! A8 A(4,3,7) 119.6164 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 97.4169 calculate D2E/DX2 analytically ! ! A10 A(5,3,7) 117.2093 calculate D2E/DX2 analytically ! ! A11 A(5,3,11) 95.5068 calculate D2E/DX2 analytically ! ! A12 A(7,3,11) 90.9125 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.0594 calculate D2E/DX2 analytically ! ! A14 A(1,4,15) 120.1637 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 121.151 calculate D2E/DX2 analytically ! ! A16 A(3,7,8) 115.3006 calculate D2E/DX2 analytically ! ! A17 A(3,7,9) 120.6515 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 124.0399 calculate D2E/DX2 analytically ! ! A19 A(2,8,7) 115.2059 calculate D2E/DX2 analytically ! ! A20 A(2,8,10) 121.4618 calculate D2E/DX2 analytically ! ! A21 A(7,8,10) 123.3316 calculate D2E/DX2 analytically ! ! A22 A(7,9,18) 123.5169 calculate D2E/DX2 analytically ! ! A23 A(7,9,19) 123.4457 calculate D2E/DX2 analytically ! ! A24 A(18,9,19) 113.0372 calculate D2E/DX2 analytically ! ! A25 A(8,10,16) 123.6749 calculate D2E/DX2 analytically ! ! A26 A(8,10,17) 123.4099 calculate D2E/DX2 analytically ! ! A27 A(16,10,17) 112.9114 calculate D2E/DX2 analytically ! ! A28 A(3,11,12) 119.22 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 128.6211 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -174.5956 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 26.885 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,6) -2.3896 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,8) -160.909 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.2327 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,15) 171.2687 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,3) -172.0566 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,15) -1.0207 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,7) -23.6485 calculate D2E/DX2 analytically ! ! D10 D(1,2,8,10) 156.0678 calculate D2E/DX2 analytically ! ! D11 D(6,2,8,7) 177.1246 calculate D2E/DX2 analytically ! ! D12 D(6,2,8,10) -3.1591 calculate D2E/DX2 analytically ! ! D13 D(5,3,4,1) 167.048 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,15) -3.8952 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,1) -29.3294 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,15) 159.7275 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,1) 65.9765 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,15) -104.9666 calculate D2E/DX2 analytically ! ! D19 D(4,3,7,8) 30.6356 calculate D2E/DX2 analytically ! ! D20 D(4,3,7,9) -148.3773 calculate D2E/DX2 analytically ! ! D21 D(5,3,7,8) -165.0972 calculate D2E/DX2 analytically ! ! D22 D(5,3,7,9) 15.8899 calculate D2E/DX2 analytically ! ! D23 D(11,3,7,8) -68.4297 calculate D2E/DX2 analytically ! ! D24 D(11,3,7,9) 112.5574 calculate D2E/DX2 analytically ! ! D25 D(4,3,11,12) -51.4593 calculate D2E/DX2 analytically ! ! D26 D(5,3,11,12) -173.9776 calculate D2E/DX2 analytically ! ! D27 D(7,3,11,12) 68.5736 calculate D2E/DX2 analytically ! ! D28 D(3,7,8,2) -4.1878 calculate D2E/DX2 analytically ! ! D29 D(3,7,8,10) 176.1018 calculate D2E/DX2 analytically ! ! D30 D(9,7,8,2) 174.7873 calculate D2E/DX2 analytically ! ! D31 D(9,7,8,10) -4.923 calculate D2E/DX2 analytically ! ! D32 D(3,7,9,18) 178.2694 calculate D2E/DX2 analytically ! ! D33 D(3,7,9,19) -1.5519 calculate D2E/DX2 analytically ! ! D34 D(8,7,9,18) -0.6537 calculate D2E/DX2 analytically ! ! D35 D(8,7,9,19) 179.525 calculate D2E/DX2 analytically ! ! D36 D(2,8,10,16) -179.6632 calculate D2E/DX2 analytically ! ! D37 D(2,8,10,17) -0.4245 calculate D2E/DX2 analytically ! ! D38 D(7,8,10,16) 0.0296 calculate D2E/DX2 analytically ! ! D39 D(7,8,10,17) 179.2682 calculate D2E/DX2 analytically ! ! D40 D(3,11,12,13) 106.3331 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524856 -0.510636 1.718077 2 6 0 0.213559 0.734651 1.189888 3 6 0 -0.729479 -1.535306 -0.054834 4 6 0 0.044286 -1.679939 1.089007 5 1 0 -0.952575 -2.388225 -0.698428 6 1 0 0.655508 1.634801 1.621452 7 6 0 -1.562746 -0.314328 -0.229750 8 6 0 -1.021950 0.920294 0.400556 9 6 0 -2.723195 -0.369149 -0.897289 10 6 0 -1.601009 2.124172 0.279280 11 8 0 0.653683 -0.793325 -1.201253 12 16 0 1.432339 0.363363 -0.731069 13 8 0 2.786938 0.401499 -0.275434 14 1 0 1.239864 -0.599841 2.538561 15 1 0 0.396611 -2.655491 1.408924 16 1 0 -2.505319 2.299347 -0.283238 17 1 0 -1.216183 3.018381 0.745281 18 1 0 -3.377183 0.481734 -1.028575 19 1 0 -3.103466 -1.269932 -1.357920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388030 0.000000 3 C 2.401358 2.755241 0.000000 4 C 1.412072 2.422617 1.388525 0.000000 5 H 3.398182 3.831182 1.091539 2.165715 0.000000 6 H 2.151582 1.091713 3.844177 3.412417 4.914521 7 C 2.861931 2.504194 1.488529 2.487281 2.212017 8 C 2.485162 1.477833 2.514536 2.893447 3.486959 9 C 4.172528 3.768183 2.458568 3.649998 2.692826 10 C 3.678540 2.460211 3.776636 4.223022 4.662415 11 O 2.935813 2.871581 1.943695 2.530363 2.318751 12 S 2.754217 2.305071 2.955620 3.068297 3.641445 13 O 3.150093 2.980006 4.020580 3.703541 4.684596 14 H 1.091966 2.157103 3.388083 2.167309 4.299210 15 H 2.170812 3.402138 2.159972 1.085441 2.516478 16 H 4.591647 3.465642 4.232061 4.921205 4.955475 17 H 4.053580 2.730799 4.648992 4.876591 5.602248 18 H 4.873890 4.228354 3.467991 4.567651 3.771524 19 H 4.816950 4.638139 2.721079 4.007979 2.512338 6 7 8 9 10 6 H 0.000000 7 C 3.485212 0.000000 8 C 2.194304 1.487965 0.000000 9 C 4.666423 1.339871 2.498259 0.000000 10 C 2.670727 2.491357 1.341395 2.976620 0.000000 11 O 3.723368 2.466945 2.882713 3.416962 3.973338 12 S 2.784668 3.111450 2.759399 4.222874 3.649994 13 O 3.108409 4.408429 3.903042 5.598407 4.746514 14 H 2.485193 3.949645 3.463767 5.250154 4.538190 15 H 4.303347 3.464878 3.976853 4.503239 5.302052 16 H 3.749706 2.778957 2.137696 2.746889 1.079300 17 H 2.487006 3.489662 2.135071 4.055179 1.079286 18 H 4.961331 2.136356 2.789601 1.081175 2.750069 19 H 5.607497 2.135361 3.496004 1.080832 4.056815 11 12 13 14 15 11 O 0.000000 12 S 1.471498 0.000000 13 O 2.614483 1.429684 0.000000 14 H 3.790417 3.413985 3.363731 0.000000 15 H 3.216640 3.842627 4.230355 2.492559 0.000000 16 H 4.515160 4.410639 5.622266 5.513098 5.986236 17 H 4.670600 4.030310 4.890288 4.726474 5.935853 18 H 4.231250 4.820168 6.210479 5.933919 5.479517 19 H 3.790498 4.861494 6.217903 5.873339 4.671802 16 17 18 19 16 H 0.000000 17 H 1.799092 0.000000 18 H 2.149276 3.775058 0.000000 19 H 3.775245 5.135652 1.803254 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571828 -0.375869 1.729727 2 6 0 0.205171 0.821785 1.131551 3 6 0 -0.679771 -1.554066 0.052863 4 6 0 0.121422 -1.598771 1.186042 5 1 0 -0.884665 -2.453359 -0.530871 6 1 0 0.622784 1.762362 1.495902 7 6 0 -1.560014 -0.376439 -0.179697 8 6 0 -1.051773 0.913789 0.359788 9 6 0 -2.730824 -0.513925 -0.816529 10 6 0 -1.676334 2.086626 0.176170 11 8 0 0.652447 -0.838550 -1.168277 12 16 0 1.397965 0.372081 -0.788959 13 8 0 2.759129 0.486249 -0.366829 14 1 0 1.305847 -0.387857 2.538097 15 1 0 0.515147 -2.539182 1.558584 16 1 0 -2.597451 2.194125 -0.375987 17 1 0 -1.314892 3.021471 0.576523 18 1 0 -3.417674 0.303597 -0.986338 19 1 0 -3.087370 -1.454827 -1.211213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588173 0.9422459 0.8590165 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7636982799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2\endoprod_opt_ts2.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) = 0.644061477891E-02 A.U. after 2 cycles NFock= 1 Conv=0.78D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996847 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349685 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877126 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353764 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854866 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828590 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.008094 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.900562 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.327581 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400781 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.624160 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810145 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.628686 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853439 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.827418 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838104 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838673 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839670 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841808 Mulliken charges: 1 1 C 0.003153 2 C -0.349685 3 C 0.122874 4 C -0.353764 5 H 0.145134 6 H 0.171410 7 C -0.008094 8 C 0.099438 9 C -0.327581 10 C -0.400781 11 O -0.624160 12 S 1.189855 13 O -0.628686 14 H 0.146561 15 H 0.172582 16 H 0.161896 17 H 0.161327 18 H 0.160330 19 H 0.158192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149714 2 C -0.178275 3 C 0.268008 4 C -0.181183 7 C -0.008094 8 C 0.099438 9 C -0.009059 10 C -0.077558 11 O -0.624160 12 S 1.189855 13 O -0.628686 APT charges: 1 1 C 0.309545 2 C -0.612424 3 C 0.339085 4 C -0.744526 5 H 0.145207 6 H 0.185962 7 C -0.023549 8 C 0.219194 9 C -0.397920 10 C -0.519309 11 O -0.566521 12 S 1.275778 13 O -0.762019 14 H 0.163259 15 H 0.217047 16 H 0.170381 17 H 0.218239 18 H 0.166713 19 H 0.215830 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472804 2 C -0.426462 3 C 0.484292 4 C -0.527478 7 C -0.023549 8 C 0.219194 9 C -0.015376 10 C -0.130689 11 O -0.566521 12 S 1.275778 13 O -0.762019 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4728 Y= 0.3391 Z= 0.0813 Tot= 2.4973 N-N= 3.477636982799D+02 E-N=-6.237550973205D+02 KE=-3.449011191603D+01 Exact polarizability: 120.737 11.409 119.328 18.431 3.486 76.849 Approx polarizability: 95.246 15.573 98.094 20.921 3.372 65.973 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -453.5283 -1.0314 -0.6953 -0.1812 0.3857 0.5788 Low frequencies --- 1.7088 57.3977 91.9008 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2511578 41.3768156 34.4273152 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -453.5283 57.3977 91.9008 Red. masses -- 9.1989 3.7856 7.4138 Frc consts -- 1.1148 0.0073 0.0369 IR Inten -- 35.5311 0.1062 6.8369 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 2 6 -0.20 0.01 0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 3 6 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 4 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 5 1 -0.28 -0.10 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 6 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 7 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 8 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 9 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 10 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 11 8 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 12 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 13 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 14 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 15 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 16 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 17 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 18 1 0.08 0.05 -0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 19 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 4 5 6 A A A Frequencies -- 145.8008 175.8600 222.9884 Red. masses -- 6.3132 10.7388 5.6719 Frc consts -- 0.0791 0.1957 0.1662 IR Inten -- 4.2279 6.3281 16.4968 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.09 -0.20 -0.02 0.14 -0.10 0.05 0.13 2 6 -0.01 -0.01 0.14 -0.11 -0.02 0.10 -0.19 0.08 0.29 3 6 0.06 -0.04 0.10 0.00 0.01 -0.04 0.20 0.11 -0.16 4 6 0.13 -0.02 0.05 -0.14 -0.01 0.06 0.12 0.06 -0.10 5 1 0.06 -0.05 0.13 0.10 0.03 -0.11 0.21 0.13 -0.20 6 1 -0.07 -0.01 0.19 -0.16 -0.02 0.15 -0.23 0.07 0.35 7 6 0.06 -0.04 0.05 -0.04 -0.02 -0.03 0.10 0.08 -0.03 8 6 0.04 -0.03 0.05 -0.06 -0.03 0.00 -0.04 0.09 0.09 9 6 0.19 -0.03 -0.18 -0.05 -0.07 -0.01 0.06 0.01 0.06 10 6 0.15 -0.01 -0.17 -0.10 -0.05 -0.01 -0.05 0.07 0.00 11 8 -0.23 0.17 -0.06 -0.03 0.16 0.14 0.06 -0.16 -0.08 12 16 -0.14 0.10 0.02 0.13 0.07 0.12 -0.04 -0.11 -0.05 13 8 -0.09 -0.22 -0.04 0.35 -0.12 -0.55 -0.06 -0.06 -0.05 14 1 0.08 0.00 0.08 -0.33 -0.04 0.25 -0.19 0.02 0.21 15 1 0.19 -0.01 0.01 -0.19 -0.02 0.09 0.21 0.07 -0.20 16 1 0.23 -0.01 -0.30 -0.08 -0.08 -0.06 0.06 0.05 -0.19 17 1 0.16 0.01 -0.23 -0.16 -0.04 0.02 -0.18 0.07 0.11 18 1 0.24 -0.02 -0.33 -0.09 -0.10 0.01 -0.06 -0.06 0.22 19 1 0.26 -0.03 -0.25 0.00 -0.08 -0.02 0.14 0.01 -0.01 7 8 9 A A A Frequencies -- 261.7492 307.3453 329.2985 Red. masses -- 4.4658 12.7383 2.6948 Frc consts -- 0.1803 0.7089 0.1722 IR Inten -- 0.1915 57.4898 7.5278 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 -0.02 -0.01 0.05 2 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 0.04 0.00 0.02 3 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 0.04 -0.04 -0.01 4 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 -0.01 0.04 5 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 0.06 -0.03 -0.01 6 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 0.05 0.00 0.01 7 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 0.06 -0.03 0.01 8 6 -0.10 0.00 0.07 0.00 0.00 -0.01 0.06 -0.04 0.01 9 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 0.01 0.24 0.05 10 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 -0.14 -0.17 -0.10 11 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 -0.06 0.03 -0.01 12 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 0.03 -0.01 -0.04 13 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 0.03 0.02 14 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 -0.07 -0.02 0.10 15 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 -0.04 -0.01 0.08 16 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 -0.15 -0.43 -0.15 17 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 -0.37 -0.05 -0.18 18 1 0.02 0.15 -0.10 0.06 0.27 0.15 0.18 0.42 0.17 19 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 -0.22 0.37 -0.03 10 11 12 A A A Frequencies -- 340.1430 402.0507 429.1208 Red. masses -- 11.7558 2.5724 3.0363 Frc consts -- 0.8014 0.2450 0.3294 IR Inten -- 81.9622 0.1841 7.8636 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.01 -0.08 0.08 0.10 -0.05 0.01 0.06 2 6 -0.13 -0.06 0.14 -0.05 0.00 -0.05 0.07 -0.01 -0.09 3 6 0.01 0.08 -0.03 0.03 -0.05 0.02 0.04 0.05 -0.03 4 6 -0.02 -0.07 0.01 0.14 0.06 -0.03 -0.03 0.03 0.03 5 1 0.02 0.11 -0.10 0.10 -0.09 0.06 0.13 0.10 -0.13 6 1 -0.12 -0.09 0.16 -0.14 0.05 -0.08 0.16 -0.01 -0.21 7 6 -0.16 0.01 0.14 -0.07 -0.12 -0.03 -0.12 -0.03 0.20 8 6 -0.15 -0.03 0.21 -0.03 -0.12 -0.08 -0.11 -0.04 0.19 9 6 -0.02 -0.05 -0.10 -0.10 0.09 -0.04 0.00 0.02 -0.05 10 6 0.03 0.03 -0.06 0.12 -0.01 0.08 0.02 -0.01 -0.06 11 8 -0.13 0.00 0.42 0.00 0.00 0.03 0.10 -0.03 -0.15 12 16 0.18 0.09 -0.37 0.01 0.01 -0.02 0.00 0.00 0.01 13 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 14 1 0.17 -0.11 -0.13 -0.25 0.17 0.25 -0.12 0.02 0.12 15 1 -0.04 -0.10 -0.07 0.36 0.11 -0.13 -0.05 0.01 0.02 16 1 0.09 0.06 -0.15 0.08 0.24 0.20 -0.12 -0.07 0.17 17 1 0.13 0.04 -0.19 0.35 -0.13 0.16 0.27 0.08 -0.50 18 1 -0.12 -0.13 -0.08 0.10 0.27 -0.02 -0.09 -0.02 0.13 19 1 0.19 -0.04 -0.33 -0.32 0.19 -0.06 0.22 0.11 -0.46 13 14 15 A A A Frequencies -- 454.9123 492.4355 550.1945 Red. masses -- 2.7987 3.6322 3.5550 Frc consts -- 0.3412 0.5189 0.6341 IR Inten -- 7.3064 3.6358 2.4788 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 2 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 3 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 4 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 5 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 6 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 7 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 8 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 9 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 10 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 11 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 12 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 13 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 14 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 15 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 16 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 17 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 18 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 19 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 16 17 18 A A A Frequencies -- 599.2447 604.6217 721.5821 Red. masses -- 1.1494 1.4050 3.4746 Frc consts -- 0.2432 0.3026 1.0659 IR Inten -- 6.5025 4.0205 4.1219 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.02 0.04 -0.03 0.04 0.00 0.00 -0.07 2 6 -0.04 0.00 0.06 -0.02 -0.06 0.00 -0.03 0.05 0.06 3 6 0.04 0.02 -0.03 -0.01 0.03 0.06 0.05 0.05 -0.01 4 6 -0.03 0.00 0.02 0.05 -0.03 0.03 -0.03 -0.04 0.05 5 1 0.08 0.03 -0.06 -0.10 -0.02 0.16 0.25 0.17 -0.26 6 1 -0.12 0.00 0.14 -0.08 -0.06 0.08 -0.23 0.03 0.33 7 6 -0.01 -0.01 0.00 0.02 0.04 -0.09 -0.16 -0.05 0.26 8 6 0.02 0.00 -0.04 0.02 0.02 -0.08 0.18 0.03 -0.26 9 6 -0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.04 10 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 -0.03 0.03 11 8 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 0.09 -0.02 -0.07 0.01 0.02 0.06 0.04 0.00 -0.10 15 1 -0.11 -0.02 0.07 0.03 -0.05 -0.01 -0.06 -0.04 0.08 16 1 -0.31 -0.08 0.51 -0.22 -0.04 0.30 0.04 -0.01 -0.02 17 1 0.30 0.08 -0.45 0.12 0.06 -0.24 -0.21 -0.10 0.39 18 1 0.16 0.08 -0.30 -0.32 -0.12 0.54 -0.07 -0.03 0.03 19 1 -0.18 -0.06 0.30 0.22 0.11 -0.47 0.21 0.08 -0.41 19 20 21 A A A Frequencies -- 783.7287 824.2749 840.9483 Red. masses -- 1.3368 5.2221 3.0404 Frc consts -- 0.4838 2.0904 1.2668 IR Inten -- 115.6938 0.1224 1.2010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 2 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 3 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 4 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 5 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 6 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 7 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 8 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 9 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 10 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 11 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 12 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 13 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 15 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 16 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 17 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 18 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 19 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 22 23 24 A A A Frequencies -- 863.5421 920.2055 945.9428 Red. masses -- 2.6208 1.4089 1.5571 Frc consts -- 1.1515 0.7029 0.8209 IR Inten -- 4.6628 4.4361 7.6761 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 2 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 3 6 0.01 0.04 0.01 -0.03 0.00 0.02 0.01 0.14 0.02 4 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 5 1 0.04 0.12 -0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 6 1 0.05 0.01 -0.17 -0.47 -0.01 0.55 0.16 0.01 -0.05 7 6 0.00 0.02 0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 8 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 9 6 0.01 0.02 0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 10 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 11 8 0.11 0.18 0.10 0.02 0.04 0.01 0.01 0.01 0.00 12 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 13 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 14 1 -0.34 0.07 0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 15 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 16 1 0.02 0.04 -0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 17 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 18 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 0.44 0.33 0.29 19 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 25 26 27 A A A Frequencies -- 950.0934 981.8023 988.0874 Red. masses -- 1.5577 1.6255 1.5650 Frc consts -- 0.8285 0.9232 0.9002 IR Inten -- 3.4854 13.3660 44.1719 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 2 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 3 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 4 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 5 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 6 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.20 0.01 -0.28 7 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 8 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 9 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 10 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 11 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 12 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 13 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 14 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 15 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 16 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 17 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 18 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 19 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 28 29 30 A A A Frequencies -- 1026.0042 1039.1607 1137.3083 Red. masses -- 1.3821 1.3604 1.5413 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1793 115.9109 13.2719 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 3 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 5 1 -0.03 0.00 0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 6 1 0.06 0.00 -0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 7 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 8 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.03 0.02 9 6 0.02 0.01 -0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 10 6 -0.08 -0.02 0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 15 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 16 1 0.34 0.08 -0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 17 1 0.33 0.11 -0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 18 1 -0.10 -0.04 0.18 0.30 0.13 -0.57 0.00 0.00 0.01 19 1 -0.09 -0.04 0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 31 32 33 A A A Frequencies -- 1146.7190 1160.5581 1182.5720 Red. masses -- 1.4848 11.1868 1.0784 Frc consts -- 1.1503 8.8775 0.8885 IR Inten -- 40.8994 200.9463 2.6816 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 2 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 3 6 -0.01 -0.07 -0.05 -0.08 0.00 0.05 -0.02 -0.01 -0.02 4 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 5 1 -0.30 0.16 -0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 6 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 7 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 8 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 9 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 10 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 11 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 12 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 13 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 14 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 15 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 16 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 17 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 18 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 19 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 34 35 36 A A A Frequencies -- 1244.5191 1305.5626 1328.9148 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.3016 15.3392 17.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.01 0.05 0.00 -0.02 -0.01 -0.03 2 6 0.02 0.02 0.01 -0.07 0.01 -0.05 -0.02 -0.04 0.00 3 6 0.01 0.03 0.02 0.05 -0.08 0.03 0.01 0.02 0.03 4 6 0.00 0.02 0.01 0.02 0.04 0.04 0.00 0.04 -0.01 5 1 -0.43 0.35 -0.32 -0.11 0.07 -0.12 -0.10 0.11 -0.07 6 1 0.47 -0.33 0.39 0.11 -0.12 0.10 -0.12 0.05 -0.10 7 6 0.03 -0.12 -0.02 0.01 0.06 0.01 0.04 -0.07 0.01 8 6 -0.08 -0.04 -0.05 0.02 0.04 0.02 0.07 0.01 0.04 9 6 0.00 0.04 0.01 0.00 -0.01 0.00 0.02 0.01 0.02 10 6 0.02 0.03 0.02 -0.01 0.00 -0.01 0.00 -0.03 0.00 11 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.05 0.00 -0.02 -0.43 0.02 -0.03 -0.01 -0.03 15 1 -0.02 0.01 -0.02 -0.21 -0.21 -0.32 -0.03 0.01 -0.03 16 1 0.00 -0.10 -0.02 0.00 -0.34 -0.06 0.02 0.50 0.10 17 1 -0.11 0.09 -0.05 0.33 -0.20 0.17 -0.32 0.18 -0.17 18 1 -0.07 -0.06 -0.05 -0.18 -0.19 -0.13 -0.33 -0.35 -0.25 19 1 0.14 -0.05 0.05 -0.32 0.18 -0.13 -0.36 0.22 -0.14 37 38 39 A A A Frequencies -- 1344.2658 1371.2725 1435.2494 Red. masses -- 1.3859 2.4110 4.2107 Frc consts -- 1.4756 2.6712 5.1104 IR Inten -- 5.1539 31.9714 6.5384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 2 6 0.06 0.00 0.04 0.03 0.06 0.01 0.19 -0.13 0.17 3 6 -0.04 0.07 -0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 4 6 -0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 5 1 0.12 -0.06 0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 6 1 -0.09 0.10 -0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 7 6 0.04 -0.06 0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 8 6 -0.06 0.01 -0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 9 6 0.05 0.02 0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 10 6 -0.02 0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 15 1 0.15 0.15 0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 16 1 -0.03 -0.45 -0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 17 1 0.32 -0.15 0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 18 1 -0.27 -0.31 -0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 19 1 -0.31 0.21 -0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9692 1604.8782 1763.8532 Red. masses -- 10.2206 8.7241 9.9427 Frc consts -- 13.5484 13.2391 18.2255 IR Inten -- 258.6904 48.8419 7.7290 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.52 0.01 -0.11 0.39 -0.17 0.01 -0.02 0.00 2 6 0.11 -0.29 0.03 0.18 -0.34 0.19 0.05 -0.02 0.04 3 6 0.28 0.02 0.22 -0.26 0.06 -0.29 0.00 -0.02 0.00 4 6 -0.29 -0.28 -0.39 0.23 -0.04 0.31 0.02 0.01 0.02 5 1 0.12 0.01 0.23 0.04 -0.18 -0.02 -0.06 0.00 -0.04 6 1 -0.02 -0.20 0.17 -0.12 -0.08 -0.08 -0.09 0.08 -0.06 7 6 -0.03 0.01 0.00 -0.01 -0.04 -0.01 -0.27 -0.10 -0.16 8 6 0.00 0.04 0.03 -0.03 -0.03 -0.02 -0.27 0.57 -0.07 9 6 -0.03 0.00 -0.02 0.06 0.00 0.03 0.21 0.03 0.11 10 6 -0.02 -0.01 -0.02 -0.04 0.06 -0.01 0.23 -0.43 0.06 11 8 -0.08 -0.08 0.02 0.01 0.00 0.00 0.01 0.00 0.00 12 16 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 0.09 0.05 -0.12 -0.30 -0.09 0.00 0.01 0.03 15 1 -0.10 0.01 0.01 -0.09 -0.28 -0.18 0.00 -0.01 0.01 16 1 -0.01 0.05 -0.02 -0.05 -0.03 -0.03 0.22 -0.01 0.13 17 1 0.02 -0.03 0.03 0.03 0.02 0.02 -0.08 -0.23 -0.09 18 1 0.02 0.04 0.02 0.02 -0.05 -0.02 0.07 -0.10 0.02 19 1 0.00 -0.02 0.01 0.00 0.03 0.01 0.08 0.09 0.05 43 44 45 A A A Frequencies -- 1768.2002 2723.4174 2729.5735 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0619 4.7830 4.8046 IR Inten -- 7.0221 37.1339 41.5615 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 3 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 6 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 7 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.44 -0.05 -0.23 -0.02 0.08 0.01 0.00 0.01 0.00 10 6 0.12 -0.21 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 15 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 16 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 17 1 -0.08 -0.10 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 18 1 -0.16 0.22 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 19 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 46 47 48 A A A Frequencies -- 2736.1556 2739.2803 2750.0830 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.6013 34.8187 135.0761 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 3 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 6 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 15 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 16 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 17 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 18 1 -0.09 0.10 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 19 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2460 2780.2977 2790.1354 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5112 217.5068 151.8409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.06 -0.03 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 -0.03 -0.12 -0.08 0.01 0.04 0.02 -0.01 -0.03 -0.02 6 1 0.04 0.09 0.03 0.00 0.00 0.00 0.02 0.05 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.01 10 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.03 -0.05 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.13 0.00 0.15 -0.01 0.00 -0.01 0.03 0.00 0.03 15 1 0.34 -0.82 0.33 -0.04 0.09 -0.04 0.02 -0.06 0.02 16 1 0.03 0.00 0.02 -0.23 0.03 -0.14 -0.53 0.06 -0.32 17 1 -0.01 -0.02 -0.01 0.10 0.26 0.11 0.22 0.58 0.25 18 1 0.06 -0.08 0.02 0.39 -0.46 0.10 -0.17 0.20 -0.04 19 1 0.03 0.09 0.04 0.22 0.58 0.24 -0.10 -0.25 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.763171915.361192100.93889 X 0.99861 -0.02361 0.04719 Y 0.02259 0.99950 0.02199 Z -0.04768 -0.02089 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55882 0.94225 0.85902 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.1 (Joules/Mol) 82.43263 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.58 132.22 209.77 253.02 320.83 (Kelvin) 376.60 442.20 473.79 489.39 578.46 617.41 654.52 708.50 791.61 862.18 869.91 1038.19 1127.61 1185.95 1209.94 1242.44 1323.97 1361.00 1366.97 1412.59 1421.64 1476.19 1495.12 1636.33 1649.87 1669.78 1701.46 1790.58 1878.41 1912.01 1934.10 1972.95 2065.00 2158.12 2309.06 2537.79 2544.04 3918.39 3927.24 3936.71 3941.21 3956.75 3984.32 4000.22 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142533 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103171D-43 -43.986442 -101.282527 Total V=0 0.273544D+17 16.437027 37.847653 Vib (Bot) 0.155975D-57 -57.806945 -133.105410 Vib (Bot) 1 0.359882D+01 0.556160 1.280606 Vib (Bot) 2 0.223650D+01 0.349569 0.804913 Vib (Bot) 3 0.139239D+01 0.143761 0.331022 Vib (Bot) 4 0.114372D+01 0.058320 0.134286 Vib (Bot) 5 0.885941D+00 -0.052595 -0.121105 Vib (Bot) 6 0.741413D+00 -0.129940 -0.299198 Vib (Bot) 7 0.616191D+00 -0.210285 -0.484199 Vib (Bot) 8 0.567652D+00 -0.245918 -0.566247 Vib (Bot) 9 0.545854D+00 -0.262924 -0.605405 Vib (Bot) 10 0.442652D+00 -0.353938 -0.814972 Vib (Bot) 11 0.406315D+00 -0.391137 -0.900627 Vib (Bot) 12 0.375461D+00 -0.425435 -0.979601 Vib (Bot) 13 0.335990D+00 -0.473674 -1.090675 Vib (Bot) 14 0.285178D+00 -0.544884 -1.254643 Vib (Bot) 15 0.249374D+00 -0.603150 -1.388803 Vib (Bot) 16 0.245789D+00 -0.609437 -1.403281 Vib (V=0) 0.413546D+03 2.616524 6.024770 Vib (V=0) 1 0.413339D+01 0.616306 1.419098 Vib (V=0) 2 0.279171D+01 0.445871 1.026655 Vib (V=0) 3 0.197944D+01 0.296543 0.682815 Vib (V=0) 4 0.174824D+01 0.242600 0.558608 Vib (V=0) 5 0.151730D+01 0.181070 0.416930 Vib (V=0) 6 0.139426D+01 0.144342 0.332361 Vib (V=0) 7 0.129353D+01 0.111777 0.257375 Vib (V=0) 8 0.125646D+01 0.099148 0.228297 Vib (V=0) 9 0.124024D+01 0.093506 0.215305 Vib (V=0) 10 0.116779D+01 0.067364 0.155111 Vib (V=0) 11 0.114428D+01 0.058531 0.134772 Vib (V=0) 12 0.112528D+01 0.051259 0.118029 Vib (V=0) 13 0.110240D+01 0.042340 0.097492 Vib (V=0) 14 0.107561D+01 0.031655 0.072888 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772660D+06 5.887988 13.557594 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000121 0.000001069 -0.000000137 2 6 -0.000000340 0.000000049 0.000000713 3 6 -0.000000882 0.000000315 0.000001044 4 6 -0.000000241 -0.000000879 -0.000000415 5 1 0.000000153 -0.000000015 -0.000000224 6 1 0.000000146 -0.000000096 -0.000000486 7 6 0.000000234 0.000000038 -0.000000633 8 6 0.000001123 -0.000000259 -0.000000414 9 6 -0.000000108 -0.000000157 0.000000144 10 6 -0.000000111 0.000000111 0.000000194 11 8 0.000000644 0.000000269 -0.000000958 12 16 -0.000000727 -0.000000616 0.000001284 13 8 -0.000000262 0.000000167 -0.000000145 14 1 0.000000055 -0.000000041 -0.000000013 15 1 0.000000230 0.000000064 -0.000000007 16 1 -0.000000046 -0.000000021 0.000000065 17 1 0.000000014 -0.000000007 -0.000000029 18 1 -0.000000018 0.000000001 0.000000030 19 1 0.000000013 0.000000009 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000446 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004120 RMS 0.000000525 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 --- -0.06424 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06075 0.07775 0.07989 0.08516 0.08589 Eigenvalues --- 0.09249 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14866 0.16120 Eigenvalues --- 0.18470 0.22899 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27650 0.27936 0.28115 Eigenvalues --- 0.28713 0.36840 0.37731 0.39065 0.45015 Eigenvalues --- 0.49934 0.53986 0.61819 0.75672 0.76880 Eigenvalues --- 0.83751 Eigenvectors required to have negative eigenvalues: R9 R18 D2 D9 D4 1 0.77733 -0.21986 -0.18901 0.18259 -0.16065 R2 R1 D15 R6 D19 1 0.15879 -0.15195 0.14973 -0.14620 -0.14245 Angle between quadratic step and forces= 71.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R2 2.66843 0.00000 0.00000 0.00000 0.00000 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R5 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R6 2.62393 0.00000 0.00000 0.00000 0.00000 2.62393 R7 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R8 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R9 3.67305 0.00000 0.00000 0.00000 0.00000 3.67305 R10 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R11 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R12 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78073 0.00000 0.00000 0.00000 0.00000 2.78073 R19 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 A1 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A2 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A3 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A4 2.09268 0.00000 0.00000 0.00000 0.00000 2.09269 A5 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A6 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 A7 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A8 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A9 1.70025 0.00000 0.00000 0.00000 0.00000 1.70025 A10 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A11 1.66691 0.00000 0.00000 0.00000 0.00000 1.66690 A12 1.58672 0.00000 0.00000 0.00000 0.00000 1.58672 A13 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 A14 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A15 2.11448 0.00000 0.00000 0.00000 0.00000 2.11449 A16 2.01238 0.00000 0.00000 0.00000 0.00000 2.01237 A17 2.10577 0.00000 0.00000 0.00000 0.00000 2.10577 A18 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A19 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A20 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A21 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.08078 0.00000 0.00000 -0.00001 -0.00001 2.08077 A29 2.24486 0.00000 0.00000 0.00000 0.00000 2.24486 D1 -3.04727 0.00000 0.00000 0.00001 0.00001 -3.04726 D2 0.46923 0.00000 0.00000 0.00000 0.00000 0.46924 D3 -0.04171 0.00000 0.00000 0.00000 0.00000 -0.04170 D4 -2.80839 0.00000 0.00000 0.00000 0.00000 -2.80839 D5 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D6 2.98920 0.00000 0.00000 -0.00001 -0.00001 2.98920 D7 -3.00295 0.00000 0.00000 0.00000 0.00000 -3.00296 D8 -0.01781 0.00000 0.00000 0.00000 0.00000 -0.01782 D9 -0.41274 0.00000 0.00000 0.00000 0.00000 -0.41275 D10 2.72390 0.00000 0.00000 -0.00001 -0.00001 2.72388 D11 3.09141 0.00000 0.00000 -0.00001 -0.00001 3.09140 D12 -0.05514 0.00000 0.00000 -0.00001 -0.00001 -0.05515 D13 2.91554 0.00000 0.00000 0.00000 0.00000 2.91553 D14 -0.06798 0.00000 0.00000 0.00000 0.00000 -0.06798 D15 -0.51189 0.00000 0.00000 0.00000 0.00000 -0.51189 D16 2.78777 0.00000 0.00000 0.00000 0.00000 2.78777 D17 1.15151 0.00000 0.00000 0.00000 0.00000 1.15151 D18 -1.83201 0.00000 0.00000 0.00000 0.00000 -1.83201 D19 0.53469 0.00000 0.00000 0.00000 0.00000 0.53469 D20 -2.58967 0.00000 0.00000 0.00001 0.00001 -2.58967 D21 -2.88149 0.00000 0.00000 0.00000 0.00000 -2.88149 D22 0.27733 0.00000 0.00000 0.00001 0.00001 0.27734 D23 -1.19432 0.00000 0.00000 0.00000 0.00000 -1.19433 D24 1.96450 0.00000 0.00000 0.00001 0.00001 1.96450 D25 -0.89813 0.00000 0.00000 0.00000 0.00000 -0.89814 D26 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D27 1.19683 0.00000 0.00000 0.00000 0.00000 1.19683 D28 -0.07309 0.00000 0.00000 0.00000 0.00000 -0.07309 D29 3.07356 0.00000 0.00000 0.00001 0.00001 3.07357 D30 3.05061 0.00000 0.00000 0.00000 0.00000 3.05061 D31 -0.08592 0.00000 0.00000 0.00000 0.00000 -0.08592 D32 3.11139 0.00000 0.00000 0.00000 0.00000 3.11138 D33 -0.02709 0.00000 0.00000 0.00000 0.00000 -0.02709 D34 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01140 D35 3.13330 0.00000 0.00000 0.00000 0.00000 3.13331 D36 -3.13571 0.00000 0.00000 0.00001 0.00001 -3.13571 D37 -0.00741 0.00000 0.00000 0.00001 0.00001 -0.00740 D38 0.00052 0.00000 0.00000 0.00000 0.00000 0.00051 D39 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D40 1.85586 0.00000 0.00000 0.00001 0.00001 1.85587 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.953506D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,14) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4778 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,7) 1.4885 -DE/DX = 0.0 ! ! R9 R(3,11) 1.9437 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0854 -DE/DX = 0.0 ! ! R11 R(7,8) 1.488 -DE/DX = 0.0 ! ! R12 R(7,9) 1.3399 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3414 -DE/DX = 0.0 ! ! R14 R(9,18) 1.0812 -DE/DX = 0.0 ! ! R15 R(9,19) 1.0808 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0793 -DE/DX = 0.0 ! ! R17 R(10,17) 1.0793 -DE/DX = 0.0 ! ! R18 R(11,12) 1.4715 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.8061 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.4023 -DE/DX = 0.0 ! ! A3 A(4,1,14) 119.3362 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.902 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.2282 -DE/DX = 0.0 ! ! A6 A(6,2,8) 116.4877 -DE/DX = 0.0 ! ! A7 A(4,3,5) 121.2131 -DE/DX = 0.0 ! ! A8 A(4,3,7) 119.6164 -DE/DX = 0.0 ! ! A9 A(4,3,11) 97.4169 -DE/DX = 0.0 ! ! A10 A(5,3,7) 117.2093 -DE/DX = 0.0 ! ! A11 A(5,3,11) 95.5068 -DE/DX = 0.0 ! ! A12 A(7,3,11) 90.9125 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.0594 -DE/DX = 0.0 ! ! A14 A(1,4,15) 120.1637 -DE/DX = 0.0 ! ! A15 A(3,4,15) 121.151 -DE/DX = 0.0 ! ! A16 A(3,7,8) 115.3006 -DE/DX = 0.0 ! ! A17 A(3,7,9) 120.6515 -DE/DX = 0.0 ! ! A18 A(8,7,9) 124.0399 -DE/DX = 0.0 ! ! A19 A(2,8,7) 115.2059 -DE/DX = 0.0 ! ! A20 A(2,8,10) 121.4618 -DE/DX = 0.0 ! ! A21 A(7,8,10) 123.3316 -DE/DX = 0.0 ! ! A22 A(7,9,18) 123.5169 -DE/DX = 0.0 ! ! A23 A(7,9,19) 123.4457 -DE/DX = 0.0 ! ! A24 A(18,9,19) 113.0372 -DE/DX = 0.0 ! ! A25 A(8,10,16) 123.6749 -DE/DX = 0.0 ! ! A26 A(8,10,17) 123.4099 -DE/DX = 0.0 ! ! A27 A(16,10,17) 112.9114 -DE/DX = 0.0 ! ! A28 A(3,11,12) 119.22 -DE/DX = 0.0 ! ! A29 A(11,12,13) 128.6211 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -174.5956 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 26.885 -DE/DX = 0.0 ! ! D3 D(14,1,2,6) -2.3896 -DE/DX = 0.0 ! ! D4 D(14,1,2,8) -160.909 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.2327 -DE/DX = 0.0 ! ! D6 D(2,1,4,15) 171.2687 -DE/DX = 0.0 ! ! D7 D(14,1,4,3) -172.0566 -DE/DX = 0.0 ! ! D8 D(14,1,4,15) -1.0207 -DE/DX = 0.0 ! ! D9 D(1,2,8,7) -23.6485 -DE/DX = 0.0 ! ! D10 D(1,2,8,10) 156.0678 -DE/DX = 0.0 ! ! D11 D(6,2,8,7) 177.1246 -DE/DX = 0.0 ! ! D12 D(6,2,8,10) -3.1591 -DE/DX = 0.0 ! ! D13 D(5,3,4,1) 167.048 -DE/DX = 0.0 ! ! D14 D(5,3,4,15) -3.8952 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) -29.3294 -DE/DX = 0.0 ! ! D16 D(7,3,4,15) 159.7275 -DE/DX = 0.0 ! ! D17 D(11,3,4,1) 65.9765 -DE/DX = 0.0 ! ! D18 D(11,3,4,15) -104.9666 -DE/DX = 0.0 ! ! D19 D(4,3,7,8) 30.6356 -DE/DX = 0.0 ! ! D20 D(4,3,7,9) -148.3773 -DE/DX = 0.0 ! ! D21 D(5,3,7,8) -165.0972 -DE/DX = 0.0 ! ! D22 D(5,3,7,9) 15.8899 -DE/DX = 0.0 ! ! D23 D(11,3,7,8) -68.4297 -DE/DX = 0.0 ! ! D24 D(11,3,7,9) 112.5574 -DE/DX = 0.0 ! ! D25 D(4,3,11,12) -51.4593 -DE/DX = 0.0 ! ! D26 D(5,3,11,12) -173.9776 -DE/DX = 0.0 ! ! D27 D(7,3,11,12) 68.5736 -DE/DX = 0.0 ! ! D28 D(3,7,8,2) -4.1878 -DE/DX = 0.0 ! ! D29 D(3,7,8,10) 176.1018 -DE/DX = 0.0 ! ! D30 D(9,7,8,2) 174.7873 -DE/DX = 0.0 ! ! D31 D(9,7,8,10) -4.923 -DE/DX = 0.0 ! ! D32 D(3,7,9,18) 178.2694 -DE/DX = 0.0 ! ! D33 D(3,7,9,19) -1.5519 -DE/DX = 0.0 ! ! D34 D(8,7,9,18) -0.6537 -DE/DX = 0.0 ! ! D35 D(8,7,9,19) 179.525 -DE/DX = 0.0 ! ! D36 D(2,8,10,16) -179.6632 -DE/DX = 0.0 ! ! D37 D(2,8,10,17) -0.4245 -DE/DX = 0.0 ! ! D38 D(7,8,10,16) 0.0296 -DE/DX = 0.0 ! ! D39 D(7,8,10,17) 179.2682 -DE/DX = 0.0 ! ! 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