Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4832. 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 13-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - chelo tropic - pm6 TS.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.67276 -0.1626 0. C -2.58474 1.29054 0.25096 C -1.39144 1.78686 0.94505 C -0.40903 0.95492 1.35041 C -0.50918 -0.47895 1.12464 C -1.58202 -1.00525 0.49625 C -3.80315 -0.70797 -0.51959 C -3.63045 2.10911 -0.0116 H -1.33225 2.86284 1.10963 H 0.48208 1.32245 1.8584 H 0.30924 -1.10261 1.48336 H -1.67267 -2.07798 0.324 H -4.51192 -0.18116 -1.1526 H -4.44726 1.89229 -0.68924 S -5.1065 0.3565 1.19161 H -3.95784 -1.78081 -0.55456 H -3.64904 3.14155 0.31711 O -4.71353 -0.05091 2.49307 O -6.38458 0.50749 0.58739 Add virtual bond connecting atoms S15 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and H13 Dist= 4.68D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.75D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4773 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4649 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3584 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.467 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3537 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3497 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.455 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3501 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0865 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(8,17) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(13,15) 2.4775 calculate D2E/DX2 analytically ! ! R19 R(14,15) 2.5161 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.4192 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.4217 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.6391 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.6301 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.2139 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.4933 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.0532 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.034 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.712 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.714 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5716 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.7143 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.8303 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.4551 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.7356 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.4667 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7975 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.6737 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.7783 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.5446 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.8212 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 90.0643 calculate D2E/DX2 analytically ! ! A21 A(1,7,16) 121.8842 calculate D2E/DX2 analytically ! ! A22 A(13,7,16) 111.5801 calculate D2E/DX2 analytically ! ! A23 A(15,7,16) 112.5999 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 125.6467 calculate D2E/DX2 analytically ! ! A25 A(2,8,17) 122.0413 calculate D2E/DX2 analytically ! ! A26 A(14,8,17) 111.5628 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 81.4959 calculate D2E/DX2 analytically ! ! A28 A(7,15,14) 66.1373 calculate D2E/DX2 analytically ! ! A29 A(7,15,18) 112.095 calculate D2E/DX2 analytically ! ! A30 A(7,15,19) 103.4314 calculate D2E/DX2 analytically ! ! A31 A(13,15,14) 50.3776 calculate D2E/DX2 analytically ! ! A32 A(13,15,18) 137.6413 calculate D2E/DX2 analytically ! ! A33 A(13,15,19) 80.5998 calculate D2E/DX2 analytically ! ! A34 A(14,15,18) 142.0139 calculate D2E/DX2 analytically ! ! A35 A(14,15,19) 81.5482 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 131.999 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.7323 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.9091 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 173.5852 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.9437 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -2.0551 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 178.602 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -173.8577 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 6.7994 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 26.8904 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -52.3495 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,16) -169.3037 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -161.5508 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 119.2093 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,16) 2.2551 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.3895 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.0633 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 172.2535 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -8.2938 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -21.2761 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,17) 169.4915 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,14) 166.3434 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,17) -2.889 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.7588 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 179.4606 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 179.815 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,10) 0.0344 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 0.4995 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,11) -179.3404 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -179.7106 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) 0.4495 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.9562 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -179.7321 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -179.211 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 0.1007 calculate D2E/DX2 analytically ! ! D35 D(1,7,15,14) 78.8588 calculate D2E/DX2 analytically ! ! D36 D(1,7,15,18) -59.7801 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,19) 153.1424 calculate D2E/DX2 analytically ! ! D38 D(16,7,15,14) -156.2091 calculate D2E/DX2 analytically ! ! D39 D(16,7,15,18) 65.152 calculate D2E/DX2 analytically ! ! D40 D(16,7,15,19) -81.9255 calculate D2E/DX2 analytically ! ! D41 D(2,8,14,15) 73.7053 calculate D2E/DX2 analytically ! ! D42 D(17,8,14,15) -116.0989 calculate D2E/DX2 analytically ! ! D43 D(8,14,15,7) -94.1519 calculate D2E/DX2 analytically ! ! D44 D(8,14,15,13) -118.2081 calculate D2E/DX2 analytically ! ! D45 D(8,14,15,18) 1.6907 calculate D2E/DX2 analytically ! ! D46 D(8,14,15,19) 157.0331 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 113 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.672764 -0.162602 0.000000 2 6 0 -2.584737 1.290537 0.250956 3 6 0 -1.391436 1.786859 0.945048 4 6 0 -0.409032 0.954918 1.350408 5 6 0 -0.509183 -0.478950 1.124638 6 6 0 -1.582020 -1.005255 0.496254 7 6 0 -3.803149 -0.707970 -0.519585 8 6 0 -3.630448 2.109110 -0.011599 9 1 0 -1.332254 2.862843 1.109628 10 1 0 0.482084 1.322451 1.858401 11 1 0 0.309243 -1.102606 1.483364 12 1 0 -1.672674 -2.077984 0.324004 13 1 0 -4.511921 -0.181161 -1.152596 14 1 0 -4.447261 1.892285 -0.689236 15 16 0 -5.106504 0.356495 1.191608 16 1 0 -3.957837 -1.780808 -0.554561 17 1 0 -3.649041 3.141545 0.317110 18 8 0 -4.713531 -0.050910 2.493072 19 8 0 -6.384581 0.507494 0.587391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477275 0.000000 3 C 2.517005 1.466992 0.000000 4 C 2.863029 2.460717 1.349652 0.000000 5 C 2.458855 2.863971 2.438137 1.454984 0.000000 6 C 1.464942 2.517196 2.834367 2.438803 1.350127 7 C 1.358369 2.464202 3.766388 4.216883 3.688649 8 C 2.465354 1.353702 2.456053 3.683035 4.210865 9 H 3.490209 2.185904 1.090106 2.133188 3.441693 10 H 3.951215 3.462700 2.135408 1.089599 2.183132 11 H 3.460685 3.952352 3.395748 2.183346 1.089703 12 H 2.184913 3.490577 3.924513 3.442207 2.133456 13 H 2.170558 2.801766 4.243894 4.938563 4.614801 14 H 2.801151 2.171418 3.466997 4.620184 4.941796 15 S 2.759073 2.848959 3.988541 4.738098 4.673095 16 H 2.139519 3.459396 4.643650 4.868996 4.050649 17 H 3.459922 2.136200 2.706707 4.043105 4.859917 18 O 3.223758 3.370212 4.100011 4.565751 4.442113 19 O 3.817282 3.894247 5.166836 6.040660 5.981806 6 7 8 9 10 6 C 0.000000 7 C 2.460431 0.000000 8 C 3.762079 2.867720 0.000000 9 H 3.924384 4.637927 2.665888 0.000000 10 H 3.396202 5.304776 4.585701 2.495053 0.000000 11 H 2.135589 4.591221 5.298226 4.308013 2.459965 12 H 1.090246 2.669739 4.634357 5.014465 4.308168 13 H 3.461525 1.086549 2.706328 4.949131 6.022212 14 H 4.243905 2.684211 1.083231 3.725743 5.577957 15 S 3.841857 2.400000 2.588070 4.531387 5.710517 16 H 2.711125 1.084497 3.941250 5.588086 5.930051 17 H 4.636876 3.942407 1.083659 2.464399 4.769788 18 O 3.834634 3.215062 3.480249 4.672998 5.411409 19 O 5.036001 3.060480 3.241791 5.598786 7.030698 11 12 13 14 15 11 H 0.000000 12 H 2.494689 0.000000 13 H 5.571442 3.720162 0.000000 14 H 6.026101 4.948538 2.125573 0.000000 15 S 5.616441 4.297745 2.477478 2.516113 0.000000 16 H 4.777140 2.466204 1.795418 3.708003 2.989416 17 H 5.919542 5.581179 3.734297 1.791797 3.262736 18 O 5.230089 4.249788 3.653561 3.738180 1.419230 19 O 6.942800 5.381091 2.647387 2.701968 1.421745 16 17 18 19 16 H 0.000000 17 H 5.008465 0.000000 18 O 3.584925 4.007458 0.000000 19 O 3.525545 3.807158 2.595350 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 0.608659 -0.573432 -0.775253 2 6 0 0.696686 0.879707 -0.524297 3 6 0 1.889987 1.376029 0.169795 4 6 0 2.872391 0.544088 0.575155 5 6 0 2.772240 -0.889780 0.349385 6 6 0 1.699403 -1.416085 -0.278999 7 6 0 -0.521726 -1.118800 -1.294838 8 6 0 -0.349025 1.698280 -0.786852 9 1 0 1.949169 2.452013 0.334375 10 1 0 3.763507 0.911621 1.083148 11 1 0 3.590666 -1.513436 0.708111 12 1 0 1.608749 -2.488814 -0.451249 13 1 0 -1.230498 -0.591991 -1.927849 14 1 0 -1.165838 1.481455 -1.464489 15 16 0 -1.825081 -0.054335 0.416355 16 1 0 -0.676414 -2.191638 -1.329814 17 1 0 -0.367618 2.730715 -0.458143 18 8 0 -1.432108 -0.461740 1.717819 19 8 0 -3.103158 0.096664 -0.187862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116197 0.7002058 0.6554424 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 336.6364504186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123673876828E-02 A.U. after 20 cycles NFock= 19 Conv=0.94D-08 -V/T= 1.0000 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=1.45D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=7.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.12D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.86D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.16D-07 Max=4.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.34D-07 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.98D-08 Max=2.65D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.11D-09 Max=5.24D-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 -- -1.17698 -1.10705 -1.09673 -1.03126 -1.00071 Alpha occ. eigenvalues -- -0.91352 -0.85470 -0.78089 -0.73572 -0.72959 Alpha occ. eigenvalues -- -0.64133 -0.62092 -0.60395 -0.55399 -0.54770 Alpha occ. eigenvalues -- -0.54223 -0.53810 -0.53190 -0.51859 -0.50740 Alpha occ. eigenvalues -- -0.48452 -0.46483 -0.44095 -0.43223 -0.42962 Alpha occ. eigenvalues -- -0.41400 -0.40561 -0.33694 -0.32638 Alpha virt. eigenvalues -- -0.04959 -0.01271 0.02046 0.02710 0.03675 Alpha virt. eigenvalues -- 0.08160 0.10708 0.12729 0.13206 0.14341 Alpha virt. eigenvalues -- 0.15721 0.17306 0.17983 0.18499 0.19830 Alpha virt. eigenvalues -- 0.19862 0.20421 0.20487 0.20951 0.21380 Alpha virt. eigenvalues -- 0.21469 0.21514 0.22251 0.29889 0.30526 Alpha virt. eigenvalues -- 0.30994 0.31686 0.34801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.923599 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948541 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.170939 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.128695 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.117977 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.179846 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.413968 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.382373 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844709 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849205 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842821 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.820308 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.825786 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.781821 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.832711 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.836413 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610998 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.639562 Mulliken charges: 1 1 C 0.076401 2 C 0.051459 3 C -0.170939 4 C -0.128695 5 C -0.117977 6 C -0.179846 7 C -0.413968 8 C -0.382373 9 H 0.155291 10 H 0.150795 11 H 0.150270 12 H 0.157179 13 H 0.179692 14 H 0.174214 15 S 1.218179 16 H 0.167289 17 H 0.163587 18 O -0.610998 19 O -0.639562 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.076401 2 C 0.051459 3 C -0.015647 4 C 0.022101 5 C 0.032293 6 C -0.022667 7 C -0.066987 8 C -0.044573 15 S 1.218179 18 O -0.610998 19 O -0.639562 APT charges: 1 1 C 0.076401 2 C 0.051459 3 C -0.170939 4 C -0.128695 5 C -0.117977 6 C -0.179846 7 C -0.413968 8 C -0.382373 9 H 0.155291 10 H 0.150795 11 H 0.150270 12 H 0.157179 13 H 0.179692 14 H 0.174214 15 S 1.218179 16 H 0.167289 17 H 0.163587 18 O -0.610998 19 O -0.639562 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.076401 2 C 0.051459 3 C -0.015647 4 C 0.022101 5 C 0.032293 6 C -0.022667 7 C -0.066987 8 C -0.044573 15 S 1.218179 18 O -0.610998 19 O -0.639562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2902 Y= 0.6159 Z= -1.6647 Tot= 3.7385 N-N= 3.366364504186D+02 E-N=-6.014139126582D+02 KE=-3.431989208055D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 114.399 -9.249 77.732 36.763 -2.035 55.975 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 0.000002679 -0.000020848 -0.000002502 2 6 0.000018046 0.000014834 0.000002422 3 6 0.000022156 -0.000008929 0.000012270 4 6 -0.000005871 -0.000002060 -0.000001579 5 6 -0.000007374 0.000006910 -0.000005755 6 6 0.000022396 -0.000001695 0.000015738 7 6 0.006484798 -0.005303362 -0.008548294 8 6 0.004372324 0.005230587 -0.003576056 9 1 0.000000199 0.000001046 0.000000748 10 1 0.000000209 -0.000001277 -0.000004037 11 1 0.000000129 0.000000942 0.000000648 12 1 -0.000003932 -0.000000017 0.000002710 13 1 0.000004745 -0.000006160 -0.000002358 14 1 0.000000906 0.000005979 -0.000003105 15 16 -0.010874719 0.000106440 0.012073529 16 1 -0.000007280 -0.000006379 0.000001757 17 1 -0.000001530 0.000008528 -0.000006439 18 8 0.000005051 -0.000014383 0.000032347 19 8 -0.000032933 -0.000010156 0.000007957 ------------------------------------------------------------------- Cartesian Forces: Max 0.012073529 RMS 0.002860998 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009774509 RMS 0.001572344 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00363 0.00349 0.00448 0.00661 0.00791 Eigenvalues --- 0.00872 0.01032 0.01263 0.01512 0.01605 Eigenvalues --- 0.01950 0.02067 0.02237 0.02275 0.02444 Eigenvalues --- 0.02705 0.02886 0.03009 0.03035 0.03775 Eigenvalues --- 0.03951 0.06791 0.07655 0.09217 0.10359 Eigenvalues --- 0.10404 0.10928 0.11070 0.11106 0.13755 Eigenvalues --- 0.14688 0.14784 0.16190 0.23394 0.24867 Eigenvalues --- 0.25963 0.26198 0.27146 0.27444 0.27634 Eigenvalues --- 0.27960 0.30815 0.38170 0.38717 0.41903 Eigenvalues --- 0.50341 0.53142 0.63191 0.65389 0.67158 Eigenvalues --- 0.71854 Eigenvectors required to have negative eigenvalues: R14 D9 D19 R19 D12 1 -0.42821 0.34049 -0.33077 -0.28751 0.24248 D21 D41 A27 R18 D10 1 -0.24143 0.23716 -0.19743 -0.18344 0.16857 RFO step: Lambda0=8.479535160D-03 Lambda=-3.15152598D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.08932342 RMS(Int)= 0.00568847 Iteration 2 RMS(Cart)= 0.00567650 RMS(Int)= 0.00226504 Iteration 3 RMS(Cart)= 0.00004249 RMS(Int)= 0.00226482 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00226482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79164 0.00185 0.00000 -0.01709 -0.01761 2.77404 R2 2.76834 -0.00002 0.00000 -0.00791 -0.00820 2.76013 R3 2.56694 0.00112 0.00000 0.01748 0.01748 2.58442 R4 2.77221 -0.00004 0.00000 -0.00789 -0.00818 2.76404 R5 2.55813 0.00089 0.00000 0.01792 0.01804 2.57617 R6 2.55047 0.00003 0.00000 0.00447 0.00480 2.55527 R7 2.06000 0.00000 0.00000 -0.00013 -0.00013 2.05987 R8 2.74952 0.00009 0.00000 -0.00657 -0.00595 2.74358 R9 2.05904 0.00000 0.00000 0.00011 0.00011 2.05915 R10 2.55137 0.00005 0.00000 0.00448 0.00479 2.55616 R11 2.05924 0.00000 0.00000 -0.00028 -0.00028 2.05896 R12 2.06027 0.00000 0.00000 -0.00043 -0.00043 2.05984 R13 2.05328 -0.00031 0.00000 -0.00073 -0.00021 2.05307 R14 4.53534 0.00977 0.00000 -0.10115 -0.10238 4.43296 R15 2.04940 0.00001 0.00000 0.00121 0.00121 2.05061 R16 2.04701 0.00148 0.00000 -0.00186 -0.00161 2.04540 R17 2.04782 0.00001 0.00000 0.00055 0.00055 2.04837 R18 4.68175 0.00175 0.00000 -0.06857 -0.06738 4.61437 R19 4.75477 0.00562 0.00000 -0.08356 -0.08404 4.67073 R20 2.68196 0.00004 0.00000 0.00736 0.00736 2.68932 R21 2.68671 0.00003 0.00000 0.00532 0.00532 2.69203 A1 2.05319 -0.00026 0.00000 0.00369 0.00406 2.05725 A2 2.10539 0.00048 0.00000 -0.00974 -0.01414 2.09125 A3 2.11558 -0.00011 0.00000 -0.00064 0.00214 2.11772 A4 2.05064 -0.00012 0.00000 0.00362 0.00379 2.05444 A5 2.11278 0.00033 0.00000 -0.01034 -0.01470 2.09808 A6 2.11244 -0.00016 0.00000 0.00072 0.00369 2.11613 A7 2.12428 0.00000 0.00000 -0.00211 -0.00289 2.12138 A8 2.03704 0.00000 0.00000 0.00331 0.00369 2.04073 A9 2.12183 0.00000 0.00000 -0.00128 -0.00090 2.12092 A10 2.10686 0.00016 0.00000 -0.00095 -0.00081 2.10605 A11 2.12634 -0.00008 0.00000 -0.00204 -0.00211 2.12423 A12 2.04998 -0.00008 0.00000 0.00300 0.00293 2.05291 A13 2.10723 0.00018 0.00000 -0.00171 -0.00160 2.10563 A14 2.05018 -0.00009 0.00000 0.00302 0.00296 2.05314 A15 2.12577 -0.00009 0.00000 -0.00130 -0.00136 2.12441 A16 2.12361 0.00005 0.00000 -0.00158 -0.00239 2.12122 A17 2.03817 -0.00002 0.00000 0.00320 0.00359 2.04176 A18 2.12135 -0.00002 0.00000 -0.00169 -0.00129 2.12006 A19 2.17854 0.00011 0.00000 -0.00641 -0.00800 2.17054 A20 1.57192 0.00400 0.00000 0.05678 0.05456 1.62648 A21 2.12728 0.00022 0.00000 -0.01168 -0.01086 2.11642 A22 1.94744 -0.00017 0.00000 0.00004 -0.00160 1.94584 A23 1.96524 -0.00169 0.00000 -0.00620 -0.00552 1.95971 A24 2.19295 -0.00231 0.00000 -0.00825 -0.01388 2.17907 A25 2.13002 0.00112 0.00000 -0.00874 -0.00756 2.12247 A26 1.94714 0.00133 0.00000 0.00340 0.00425 1.95139 A27 1.42237 0.00626 0.00000 -0.10791 -0.11124 1.31113 A28 1.15431 -0.00230 0.00000 0.03664 0.03746 1.19177 A29 1.95643 0.00042 0.00000 0.04214 0.04510 2.00153 A30 1.80522 0.00028 0.00000 0.09561 0.09371 1.89893 A31 0.87926 -0.00088 0.00000 0.03975 0.04177 0.92103 A32 2.40229 -0.00015 0.00000 0.05546 0.05522 2.45752 A33 1.40673 0.00039 0.00000 0.09262 0.08996 1.49670 A34 2.47861 -0.00104 0.00000 -0.11924 -0.12559 2.35302 A35 1.42328 0.00161 0.00000 0.08121 0.07722 1.50050 A36 2.30382 -0.00008 0.00000 -0.04810 -0.06022 2.24360 D1 0.03023 0.00007 0.00000 -0.04361 -0.04383 -0.01360 D2 -2.98293 -0.00034 0.00000 0.00868 0.00783 -2.97510 D3 3.02963 0.00089 0.00000 -0.09604 -0.09581 2.93383 D4 0.01647 0.00048 0.00000 -0.04375 -0.04415 -0.02767 D5 -0.03587 0.00015 0.00000 0.02617 0.02607 -0.00980 D6 3.11719 0.00022 0.00000 0.03295 0.03282 -3.13318 D7 -3.03439 -0.00072 0.00000 0.07970 0.08027 -2.95412 D8 0.11867 -0.00065 0.00000 0.08648 0.08701 0.20569 D9 0.46933 -0.00191 0.00000 0.18102 0.17946 0.64879 D10 -0.91367 -0.00038 0.00000 0.12578 0.12551 -0.78816 D11 -2.95491 -0.00118 0.00000 0.09739 0.09743 -2.85748 D12 -2.81959 -0.00107 0.00000 0.12702 0.12574 -2.69386 D13 2.08059 0.00045 0.00000 0.07177 0.07179 2.15238 D14 0.03936 -0.00035 0.00000 0.04338 0.04371 0.08307 D15 -0.00680 -0.00024 0.00000 0.03486 0.03512 0.02832 D16 3.12524 -0.00016 0.00000 0.02647 0.02668 -3.13126 D17 3.00639 0.00021 0.00000 -0.01828 -0.01853 2.98786 D18 -0.14475 0.00029 0.00000 -0.02667 -0.02697 -0.17173 D19 -0.37134 0.00201 0.00000 -0.19869 -0.19815 -0.56949 D20 2.95818 0.00085 0.00000 -0.10217 -0.10248 2.85571 D21 2.90324 0.00158 0.00000 -0.14472 -0.14458 2.75866 D22 -0.05042 0.00042 0.00000 -0.04820 -0.04890 -0.09933 D23 -0.01324 0.00018 0.00000 -0.00611 -0.00624 -0.01948 D24 3.13218 0.00009 0.00000 -0.00868 -0.00871 3.12347 D25 3.13836 0.00010 0.00000 0.00266 0.00257 3.14093 D26 0.00060 0.00001 0.00000 0.00010 0.00010 0.00070 D27 0.00872 0.00005 0.00000 -0.01381 -0.01381 -0.00510 D28 -3.13008 -0.00012 0.00000 -0.01568 -0.01555 3.13756 D29 -3.13654 0.00014 0.00000 -0.01137 -0.01145 3.13519 D30 0.00785 -0.00003 0.00000 -0.01324 -0.01319 -0.00534 D31 0.01669 -0.00021 0.00000 0.00284 0.00305 0.01974 D32 -3.13692 -0.00029 0.00000 -0.00423 -0.00397 -3.14088 D33 -3.12782 -0.00003 0.00000 0.00480 0.00487 -3.12296 D34 0.00176 -0.00011 0.00000 -0.00227 -0.00215 -0.00040 D35 1.37635 -0.00283 0.00000 -0.04605 -0.04846 1.32788 D36 -1.04336 -0.00134 0.00000 0.08969 0.09028 -0.95308 D37 2.67284 -0.00198 0.00000 0.01105 0.00869 2.68152 D38 -2.72636 -0.00104 0.00000 -0.03210 -0.03382 -2.76018 D39 1.13712 0.00045 0.00000 0.10365 0.10493 1.24204 D40 -1.42987 -0.00019 0.00000 0.02501 0.02333 -1.40654 D41 1.28640 0.00011 0.00000 0.17418 0.17243 1.45883 D42 -2.02631 0.00119 0.00000 0.08530 0.08396 -1.94235 D43 -1.64326 0.00176 0.00000 -0.02825 -0.02228 -1.66554 D44 -2.06312 0.00083 0.00000 -0.03240 -0.02740 -2.09052 D45 0.02951 -0.00008 0.00000 0.12439 0.11587 0.14538 D46 2.74074 0.00157 0.00000 -0.08352 -0.07916 2.66158 Item Value Threshold Converged? Maximum Force 0.009775 0.000450 NO RMS Force 0.001572 0.000300 NO Maximum Displacement 0.554868 0.001800 NO RMS Displacement 0.090505 0.001200 NO Predicted change in Energy= 3.453083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.645509 -0.181702 -0.016308 2 6 0 -2.580432 1.259198 0.256585 3 6 0 -1.414389 1.761977 0.982494 4 6 0 -0.410148 0.940637 1.363707 5 6 0 -0.470243 -0.482456 1.082586 6 6 0 -1.534884 -1.013783 0.439220 7 6 0 -3.811111 -0.736346 -0.468101 8 6 0 -3.667611 2.049983 0.030424 9 1 0 -1.383955 2.832246 1.186900 10 1 0 0.467493 1.315050 1.889935 11 1 0 0.367735 -1.097838 1.408516 12 1 0 -1.594300 -2.080257 0.221868 13 1 0 -4.490885 -0.252846 -1.164152 14 1 0 -4.396606 1.889861 -0.753456 15 16 0 -5.121187 0.420102 1.096898 16 1 0 -3.976185 -1.808211 -0.431001 17 1 0 -3.745508 3.043923 0.455820 18 8 0 -4.723318 0.242714 2.451710 19 8 0 -6.436006 0.574046 0.570660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467958 0.000000 3 C 2.508217 1.462665 0.000000 4 C 2.856734 2.457099 1.352192 0.000000 5 C 2.455566 2.858065 2.436988 1.451838 0.000000 6 C 1.460600 2.508579 2.830991 2.437102 1.352660 7 C 1.367617 2.453964 3.753681 4.211217 3.691949 8 C 2.455055 1.363249 2.463005 3.690442 4.212298 9 H 3.481825 2.184381 1.090038 2.134888 3.439913 10 H 3.945226 3.458439 2.136509 1.089657 2.182244 11 H 3.456742 3.946423 3.396468 2.182312 1.089555 12 H 2.183181 3.482187 3.920929 3.439741 2.134785 13 H 2.174400 2.820390 4.258219 4.946401 4.611519 14 H 2.810889 2.171728 3.453041 4.612510 4.941180 15 S 2.780355 2.804575 3.943865 4.747213 4.737731 16 H 2.142009 3.439462 4.615952 4.847037 4.042302 17 H 3.440575 2.140640 2.711990 4.046319 4.853406 18 O 3.254003 3.231683 3.926292 4.502697 4.526480 19 O 3.909419 3.928553 5.176623 6.088865 6.080181 6 7 8 9 10 6 C 0.000000 7 C 2.466052 0.000000 8 C 3.755303 2.834211 0.000000 9 H 3.920936 4.622225 2.676650 0.000000 10 H 3.396697 5.298586 4.593146 2.494795 0.000000 11 H 2.136951 4.595119 5.300182 4.308490 2.462467 12 H 1.090018 2.682612 4.625382 5.010810 4.308311 13 H 3.447864 1.086440 2.721730 4.969733 6.030858 14 H 4.247714 2.705771 1.082377 3.705284 5.565732 15 S 3.917924 2.345824 2.430383 4.448982 5.715171 16 H 2.710784 1.085136 3.897922 5.556177 5.906587 17 H 4.620834 3.892090 1.083949 2.481173 4.774418 18 O 3.974294 3.211849 3.200526 4.410982 5.330104 19 O 5.153588 3.112270 3.183435 5.567983 7.067381 11 12 13 14 15 11 H 0.000000 12 H 2.494567 0.000000 13 H 5.562267 3.694683 0.000000 14 H 6.024899 4.956411 2.183747 0.000000 15 S 5.703464 4.410941 2.441820 2.471643 0.000000 16 H 4.770544 2.484678 1.794878 3.735836 2.934430 17 H 5.914438 5.562342 3.748143 1.793915 3.031156 18 O 5.366950 4.489893 3.657056 3.618414 1.423125 19 O 7.056068 5.532549 2.734377 2.764743 1.424561 16 17 18 19 16 H 0.000000 17 H 4.937901 0.000000 18 O 3.615871 3.575816 0.000000 19 O 3.567800 3.654074 2.565430 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 0.657962 -0.738299 -0.644533 2 6 0 0.670173 0.729504 -0.661983 3 6 0 1.821592 1.407224 -0.066736 4 6 0 2.859169 0.713896 0.453988 5 6 0 2.851197 -0.737909 0.459789 6 6 0 1.802803 -1.423657 -0.050416 7 6 0 -0.489007 -1.412671 -0.960854 8 6 0 -0.447965 1.420551 -1.023464 9 1 0 1.812784 2.497171 -0.077760 10 1 0 3.725805 1.216085 0.883059 11 1 0 3.714386 -1.246350 0.888186 12 1 0 1.782410 -2.513483 -0.052402 13 1 0 -1.191838 -1.100859 -1.728417 14 1 0 -1.176136 1.082730 -1.749539 15 16 0 -1.830495 -0.017620 0.364713 16 1 0 -0.612884 -2.461308 -0.710783 17 1 0 -0.560477 2.475487 -0.801211 18 8 0 -1.416117 0.090457 1.721877 19 8 0 -3.154091 -0.017880 -0.162039 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0055694 0.6959967 0.6488662 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 337.3416304708 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - chelotropic - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993905 0.109554 -0.001303 -0.012168 Ang= 12.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.437463296669E-02 A.U. after 18 cycles NFock= 17 Conv=0.56D-08 -V/T= 1.0001 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 0.002606529 0.002595114 0.003162086 2 6 0.003410608 -0.004019553 0.001374222 3 6 -0.001034598 -0.000051390 -0.001146854 4 6 0.000457604 -0.001403902 -0.000104624 5 6 0.000587971 0.001209717 0.000301484 6 6 -0.000986727 0.000368312 -0.000454142 7 6 -0.000323059 -0.004106999 -0.005412093 8 6 -0.002700561 0.003725893 -0.000995162 9 1 -0.000099240 -0.000041995 0.000071411 10 1 -0.000043946 -0.000047911 0.000050774 11 1 -0.000044669 0.000044897 0.000035804 12 1 -0.000102286 0.000023327 0.000112877 13 1 0.000122203 0.000175709 -0.000624530 14 1 -0.000281399 0.000382087 -0.001510191 15 16 -0.002479994 0.002679996 0.006932885 16 1 0.000252284 -0.000084414 -0.000258996 17 1 0.000476987 0.000417368 -0.000635632 18 8 0.000214172 -0.001412029 0.000531084 19 8 -0.000031879 -0.000454228 -0.001430403 ------------------------------------------------------------------- Cartesian Forces: Max 0.006932885 RMS 0.001870073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004313696 RMS 0.000825625 Search for a saddle point. Step number 2 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01316 0.00401 0.00530 0.00665 0.00802 Eigenvalues --- 0.00912 0.01035 0.01271 0.01512 0.01605 Eigenvalues --- 0.01964 0.02065 0.02237 0.02289 0.02499 Eigenvalues --- 0.02718 0.02914 0.03007 0.03034 0.03764 Eigenvalues --- 0.03948 0.06866 0.07646 0.09192 0.10342 Eigenvalues --- 0.10404 0.10927 0.11069 0.11105 0.13678 Eigenvalues --- 0.14687 0.14777 0.16148 0.23359 0.24834 Eigenvalues --- 0.25959 0.26192 0.27143 0.27438 0.27618 Eigenvalues --- 0.27960 0.30780 0.38135 0.38699 0.41893 Eigenvalues --- 0.50341 0.53138 0.63092 0.65380 0.67095 Eigenvalues --- 0.71844 Eigenvectors required to have negative eigenvalues: R14 D19 D9 D21 R19 1 0.44511 0.35740 -0.33661 0.27299 0.26872 A27 D12 D41 D10 R18 1 0.25538 -0.24979 -0.24632 -0.15613 0.13986 RFO step: Lambda0=1.238456141D-03 Lambda=-8.66394925D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04284577 RMS(Int)= 0.00218556 Iteration 2 RMS(Cart)= 0.00211164 RMS(Int)= 0.00091874 Iteration 3 RMS(Cart)= 0.00000719 RMS(Int)= 0.00091873 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77404 -0.00129 0.00000 -0.02220 -0.02269 2.75135 R2 2.76013 -0.00080 0.00000 -0.01021 -0.01038 2.74975 R3 2.58442 0.00308 0.00000 0.02089 0.02103 2.60545 R4 2.76404 -0.00104 0.00000 -0.01181 -0.01198 2.75205 R5 2.57617 0.00431 0.00000 0.02262 0.02237 2.59854 R6 2.55527 0.00056 0.00000 0.00641 0.00659 2.56186 R7 2.05987 -0.00003 0.00000 -0.00022 -0.00022 2.05965 R8 2.74358 -0.00126 0.00000 -0.00818 -0.00782 2.73576 R9 2.05915 -0.00003 0.00000 -0.00001 -0.00001 2.05914 R10 2.55616 0.00040 0.00000 0.00599 0.00617 2.56233 R11 2.05896 -0.00005 0.00000 -0.00010 -0.00010 2.05886 R12 2.05984 -0.00004 0.00000 -0.00024 -0.00024 2.05959 R13 2.05307 -0.00018 0.00000 0.00090 0.00147 2.05454 R14 4.43296 0.00327 0.00000 -0.07571 -0.07598 4.35699 R15 2.05061 0.00004 0.00000 -0.00003 -0.00003 2.05058 R16 2.04540 0.00024 0.00000 0.00196 0.00217 2.04757 R17 2.04837 0.00010 0.00000 0.00112 0.00112 2.04949 R18 4.61437 0.00178 0.00000 0.02268 0.02323 4.63760 R19 4.67073 0.00242 0.00000 0.00891 0.00842 4.67915 R20 2.68932 0.00074 0.00000 0.00819 0.00819 2.69750 R21 2.69203 0.00051 0.00000 0.00855 0.00855 2.70058 A1 2.05725 0.00017 0.00000 0.00511 0.00540 2.06266 A2 2.09125 0.00007 0.00000 -0.01365 -0.01546 2.07579 A3 2.11772 -0.00014 0.00000 0.00578 0.00720 2.12492 A4 2.05444 0.00005 0.00000 0.00483 0.00500 2.05944 A5 2.09808 0.00025 0.00000 -0.01598 -0.01840 2.07968 A6 2.11613 -0.00023 0.00000 0.00665 0.00859 2.12472 A7 2.12138 0.00012 0.00000 -0.00381 -0.00429 2.11710 A8 2.04073 -0.00011 0.00000 0.00487 0.00511 2.04584 A9 2.12092 -0.00001 0.00000 -0.00112 -0.00089 2.12004 A10 2.10605 -0.00016 0.00000 -0.00114 -0.00109 2.10496 A11 2.12423 0.00011 0.00000 -0.00227 -0.00230 2.12193 A12 2.05291 0.00005 0.00000 0.00341 0.00338 2.05629 A13 2.10563 -0.00023 0.00000 -0.00156 -0.00151 2.10413 A14 2.05314 0.00009 0.00000 0.00350 0.00348 2.05662 A15 2.12441 0.00015 0.00000 -0.00195 -0.00197 2.12243 A16 2.12122 0.00007 0.00000 -0.00395 -0.00443 2.11679 A17 2.04176 -0.00007 0.00000 0.00408 0.00431 2.04607 A18 2.12006 0.00001 0.00000 -0.00021 0.00002 2.12009 A19 2.17054 -0.00033 0.00000 -0.00899 -0.00991 2.16062 A20 1.62648 -0.00017 0.00000 -0.00398 -0.00467 1.62181 A21 2.11642 0.00023 0.00000 -0.00540 -0.00497 2.11145 A22 1.94584 0.00028 0.00000 -0.00236 -0.00313 1.94271 A23 1.95971 0.00012 0.00000 0.00839 0.00812 1.96783 A24 2.17907 -0.00032 0.00000 -0.01361 -0.01773 2.16134 A25 2.12247 0.00015 0.00000 -0.01018 -0.01020 2.11226 A26 1.95139 0.00019 0.00000 0.00100 0.00063 1.95202 A27 1.31113 0.00060 0.00000 -0.12819 -0.12963 1.18150 A28 1.19177 -0.00025 0.00000 0.01633 0.01619 1.20796 A29 2.00153 -0.00022 0.00000 -0.02301 -0.02366 1.97787 A30 1.89893 -0.00122 0.00000 -0.02117 -0.02214 1.87679 A31 0.92103 -0.00027 0.00000 0.01166 0.01197 0.93300 A32 2.45752 -0.00048 0.00000 -0.02086 -0.02432 2.43320 A33 1.49670 -0.00089 0.00000 -0.01856 -0.01928 1.47742 A34 2.35302 0.00109 0.00000 0.07935 0.07876 2.43178 A35 1.50050 -0.00058 0.00000 -0.00827 -0.00858 1.49192 A36 2.24360 0.00069 0.00000 -0.01706 -0.02111 2.22248 D1 -0.01360 0.00013 0.00000 -0.02883 -0.02915 -0.04274 D2 -2.97510 -0.00025 0.00000 -0.00196 -0.00295 -2.97805 D3 2.93383 0.00067 0.00000 -0.04371 -0.04374 2.89009 D4 -0.02767 0.00028 0.00000 -0.01685 -0.01754 -0.04522 D5 -0.00980 0.00002 0.00000 0.01395 0.01401 0.00421 D6 -3.13318 0.00004 0.00000 0.01894 0.01893 -3.11425 D7 -2.95412 -0.00055 0.00000 0.03135 0.03168 -2.92244 D8 0.20569 -0.00053 0.00000 0.03633 0.03660 0.24229 D9 0.64879 -0.00129 0.00000 0.10758 0.10671 0.75550 D10 -0.78816 -0.00051 0.00000 0.05388 0.05299 -0.73517 D11 -2.85748 -0.00062 0.00000 0.04852 0.04829 -2.80919 D12 -2.69386 -0.00070 0.00000 0.09199 0.09124 -2.60261 D13 2.15238 0.00009 0.00000 0.03829 0.03753 2.18991 D14 0.08307 -0.00002 0.00000 0.03292 0.03282 0.11589 D15 0.02832 -0.00021 0.00000 0.02561 0.02583 0.05415 D16 -3.13126 -0.00010 0.00000 0.02210 0.02225 -3.10902 D17 2.98786 0.00023 0.00000 -0.00401 -0.00402 2.98384 D18 -0.17173 0.00035 0.00000 -0.00752 -0.00760 -0.17933 D19 -0.56949 0.00086 0.00000 -0.15711 -0.15678 -0.72627 D20 2.85571 0.00074 0.00000 -0.05262 -0.05285 2.80285 D21 2.75866 0.00043 0.00000 -0.12897 -0.12905 2.62961 D22 -0.09933 0.00030 0.00000 -0.02448 -0.02512 -0.12445 D23 -0.01948 0.00013 0.00000 -0.00619 -0.00622 -0.02571 D24 3.12347 0.00013 0.00000 -0.00466 -0.00469 3.11878 D25 3.14093 0.00002 0.00000 -0.00258 -0.00254 3.13839 D26 0.00070 0.00001 0.00000 -0.00104 -0.00101 -0.00031 D27 -0.00510 0.00003 0.00000 -0.01005 -0.01008 -0.01517 D28 3.13756 -0.00003 0.00000 -0.00976 -0.00971 3.12785 D29 3.13519 0.00004 0.00000 -0.01153 -0.01156 3.12363 D30 -0.00534 -0.00002 0.00000 -0.01124 -0.01119 -0.01653 D31 0.01974 -0.00011 0.00000 0.00570 0.00580 0.02554 D32 -3.14088 -0.00014 0.00000 0.00054 0.00071 -3.14017 D33 -3.12296 -0.00005 0.00000 0.00540 0.00541 -3.11754 D34 -0.00040 -0.00008 0.00000 0.00024 0.00033 -0.00007 D35 1.32788 0.00018 0.00000 -0.00288 -0.00372 1.32416 D36 -0.95308 -0.00099 0.00000 -0.09811 -0.09709 -1.05017 D37 2.68152 -0.00001 0.00000 0.00487 0.00358 2.68510 D38 -2.76018 0.00039 0.00000 -0.00815 -0.00902 -2.76920 D39 1.24204 -0.00078 0.00000 -0.10338 -0.10239 1.13965 D40 -1.40654 0.00020 0.00000 -0.00040 -0.00172 -1.40826 D41 1.45883 -0.00073 0.00000 0.12006 0.11900 1.57782 D42 -1.94235 -0.00062 0.00000 0.02308 0.02218 -1.92016 D43 -1.66554 -0.00009 0.00000 -0.04479 -0.04420 -1.70975 D44 -2.09052 0.00026 0.00000 -0.03889 -0.03812 -2.12864 D45 0.14538 -0.00081 0.00000 -0.07557 -0.07482 0.07056 D46 2.66158 0.00093 0.00000 -0.02137 -0.01996 2.64162 Item Value Threshold Converged? Maximum Force 0.004314 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.153550 0.001800 NO RMS Displacement 0.043608 0.001200 NO Predicted change in Energy= 2.090694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.641654 -0.186546 -0.010318 2 6 0 -2.583001 1.242878 0.260042 3 6 0 -1.434926 1.752746 0.996813 4 6 0 -0.417022 0.937467 1.367029 5 6 0 -0.459164 -0.477802 1.065241 6 6 0 -1.525883 -1.014164 0.422623 7 6 0 -3.833735 -0.737675 -0.430001 8 6 0 -3.700511 2.012974 0.038703 9 1 0 -1.419179 2.819590 1.219354 10 1 0 0.453879 1.318022 1.899989 11 1 0 0.389042 -1.088877 1.372076 12 1 0 -1.573780 -2.077681 0.189182 13 1 0 -4.481677 -0.281958 -1.174672 14 1 0 -4.347616 1.903447 -0.823438 15 16 0 -5.069463 0.492174 1.078746 16 1 0 -4.014690 -1.804584 -0.349745 17 1 0 -3.809565 2.986548 0.503993 18 8 0 -4.712770 0.242398 2.438163 19 8 0 -6.385336 0.637342 0.540524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455949 0.000000 3 C 2.496269 1.456322 0.000000 4 C 2.847715 2.451564 1.355680 0.000000 5 C 2.450494 2.849521 2.435598 1.447701 0.000000 6 C 1.455106 2.497633 2.827323 2.435229 1.355925 7 C 1.378744 2.441943 3.740626 4.208247 3.700137 8 C 2.441613 1.375088 2.473575 3.701685 4.214746 9 H 3.470359 2.181922 1.089922 2.137409 3.437758 10 H 3.936410 3.452204 2.138292 1.089650 2.180696 11 H 3.451135 3.937861 3.397426 2.180788 1.089502 12 H 2.180951 3.471263 3.917106 3.437518 2.137630 13 H 2.179566 2.826393 4.258880 4.946581 4.608273 14 H 2.817719 2.173510 3.437992 4.602264 4.935333 15 S 2.746085 2.723293 3.847807 4.682585 4.711252 16 H 2.149066 3.421783 4.595977 4.838324 4.050222 17 H 3.420096 2.145776 2.721038 4.056218 4.852000 18 O 3.235518 3.206414 3.886246 4.481507 4.527336 19 O 3.872645 3.860453 5.094987 6.032741 6.052966 6 7 8 9 10 6 C 0.000000 7 C 2.475801 0.000000 8 C 3.746994 2.793475 0.000000 9 H 3.917121 4.604844 2.692404 0.000000 10 H 3.397228 5.295128 4.605030 2.495260 0.000000 11 H 2.138687 4.604636 5.303189 4.309189 2.464966 12 H 1.089889 2.699334 4.612927 5.006838 4.309183 13 H 3.438632 1.087218 2.710943 4.972912 6.031019 14 H 4.245856 2.719263 1.083526 3.686198 5.551048 15 S 3.905958 2.305617 2.295332 4.331421 5.644800 16 H 2.723137 1.085118 3.850111 5.530076 5.897464 17 H 4.607332 3.839631 1.084542 2.500711 4.786411 18 O 3.974619 3.155885 3.149130 4.356049 5.304796 19 O 5.133776 3.056675 3.058182 5.466785 7.006164 11 12 13 14 15 11 H 0.000000 12 H 2.495925 0.000000 13 H 5.555263 3.679754 0.000000 14 H 6.017493 4.956707 2.217505 0.000000 15 S 5.690435 4.428914 2.454112 2.476097 0.000000 16 H 4.782234 2.514571 1.793592 3.752961 2.903142 17 H 5.915315 5.544750 3.735342 1.795740 2.852996 18 O 5.379343 4.504881 3.657996 3.678378 1.427457 19 O 7.040136 5.535871 2.722302 2.759659 1.429084 16 17 18 19 16 H 0.000000 17 H 4.870923 0.000000 18 O 3.528440 3.476658 0.000000 19 O 3.517890 3.486360 2.560175 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 0.659830 -0.758729 -0.617690 2 6 0 0.640856 0.696105 -0.671413 3 6 0 1.767329 1.416281 -0.094107 4 6 0 2.834276 0.758046 0.421857 5 6 0 2.868539 -0.689118 0.441402 6 6 0 1.825958 -1.409921 -0.040261 7 6 0 -0.504288 -1.450990 -0.875640 8 6 0 -0.521117 1.338178 -1.029782 9 1 0 1.725445 2.505229 -0.113272 10 1 0 3.688818 1.292541 0.835873 11 1 0 3.753727 -1.171499 0.854640 12 1 0 1.835422 -2.499736 -0.031666 13 1 0 -1.186212 -1.206572 -1.686369 14 1 0 -1.171680 1.006219 -1.830156 15 16 0 -1.788739 0.016597 0.354093 16 1 0 -0.623558 -2.481442 -0.557165 17 1 0 -0.679287 2.383662 -0.788581 18 8 0 -1.401569 0.093897 1.725864 19 8 0 -3.117324 -0.030530 -0.170236 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0440516 0.7087051 0.6594177 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 338.6688952608 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - chelotropic - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.013625 -0.002953 -0.005131 Ang= 1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.295382549103E-02 A.U. after 18 cycles NFock= 17 Conv=0.40D-08 -V/T= 1.0001 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 0.010464579 0.006941054 0.005620722 2 6 0.014452282 -0.011196327 0.002843225 3 6 -0.004037903 0.000476021 -0.003724239 4 6 0.001918272 -0.004704178 -0.000024460 5 6 0.002018652 0.004260082 0.001463140 6 6 -0.003724349 0.000941199 -0.002582208 7 6 -0.014513571 0.000504136 0.003532994 8 6 -0.017780773 0.001099406 0.007402431 9 1 -0.000013737 -0.000139436 0.000007564 10 1 -0.000143090 -0.000093239 -0.000003500 11 1 -0.000136518 0.000044127 0.000139125 12 1 -0.000186175 0.000063609 0.000352299 13 1 0.001110538 -0.000512216 -0.001728188 14 1 0.000124372 0.000759008 -0.002892768 15 16 0.008638534 -0.000404844 -0.008945640 16 1 0.000551628 0.000075616 -0.000092635 17 1 0.001053992 0.001337325 -0.001133477 18 8 -0.001148016 0.000590576 -0.001669064 19 8 0.001351281 -0.000041919 0.001434678 ------------------------------------------------------------------- Cartesian Forces: Max 0.017780773 RMS 0.004974453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013116177 RMS 0.002311639 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05775 0.00515 0.00624 0.00726 0.00805 Eigenvalues --- 0.00913 0.01034 0.01502 0.01558 0.01908 Eigenvalues --- 0.02037 0.02068 0.02236 0.02306 0.02611 Eigenvalues --- 0.02773 0.02890 0.03017 0.03038 0.03779 Eigenvalues --- 0.03946 0.06890 0.07648 0.09080 0.10292 Eigenvalues --- 0.10402 0.10927 0.11069 0.11102 0.13558 Eigenvalues --- 0.14686 0.14765 0.16099 0.23273 0.24775 Eigenvalues --- 0.25952 0.26185 0.27125 0.27425 0.27593 Eigenvalues --- 0.27960 0.30684 0.37788 0.38670 0.41859 Eigenvalues --- 0.50341 0.53115 0.62889 0.65367 0.66628 Eigenvalues --- 0.71783 Eigenvectors required to have negative eigenvalues: R14 D19 A27 D21 D9 1 0.44080 0.36566 0.32090 0.30272 -0.29696 R19 D12 D41 D10 D46 1 0.27888 -0.23943 -0.23709 -0.12593 0.11742 RFO step: Lambda0=3.838079031D-03 Lambda=-1.53771572D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04135444 RMS(Int)= 0.00106669 Iteration 2 RMS(Cart)= 0.00140767 RMS(Int)= 0.00036804 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00036804 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75135 -0.00637 0.00000 0.00778 0.00745 2.75880 R2 2.74975 -0.00278 0.00000 0.00354 0.00345 2.75320 R3 2.60545 0.00895 0.00000 -0.00693 -0.00702 2.59843 R4 2.75205 -0.00339 0.00000 0.00257 0.00248 2.75453 R5 2.59854 0.01312 0.00000 -0.00337 -0.00340 2.59514 R6 2.56186 0.00208 0.00000 -0.00172 -0.00161 2.56026 R7 2.05965 -0.00014 0.00000 0.00001 0.00001 2.05966 R8 2.73576 -0.00407 0.00000 -0.00001 0.00020 2.73596 R9 2.05914 -0.00015 0.00000 -0.00023 -0.00023 2.05891 R10 2.56233 0.00193 0.00000 -0.00190 -0.00180 2.56053 R11 2.05886 -0.00009 0.00000 0.00001 0.00001 2.05887 R12 2.05959 -0.00013 0.00000 0.00005 0.00005 2.05964 R13 2.05454 0.00052 0.00000 -0.00184 -0.00173 2.05282 R14 4.35699 -0.00655 0.00000 0.10207 0.10172 4.45871 R15 2.05058 -0.00017 0.00000 -0.00199 -0.00199 2.04858 R16 2.04757 0.00226 0.00000 0.00366 0.00377 2.05134 R17 2.04949 0.00061 0.00000 -0.00116 -0.00116 2.04833 R18 4.63760 -0.00080 0.00000 0.04955 0.04993 4.68753 R19 4.67915 -0.00501 0.00000 0.01258 0.01256 4.69171 R20 2.69750 -0.00198 0.00000 -0.00711 -0.00711 2.69039 R21 2.70058 -0.00179 0.00000 -0.00655 -0.00655 2.69403 A1 2.06266 0.00048 0.00000 -0.00305 -0.00304 2.05962 A2 2.07579 -0.00060 0.00000 0.01626 0.01495 2.09075 A3 2.12492 0.00003 0.00000 -0.00716 -0.00632 2.11860 A4 2.05944 0.00100 0.00000 -0.00132 -0.00136 2.05808 A5 2.07968 -0.00097 0.00000 0.01582 0.01457 2.09425 A6 2.12472 -0.00009 0.00000 -0.00889 -0.00798 2.11674 A7 2.11710 0.00007 0.00000 0.00288 0.00257 2.11967 A8 2.04584 -0.00003 0.00000 -0.00192 -0.00177 2.04407 A9 2.12004 -0.00003 0.00000 -0.00086 -0.00072 2.11932 A10 2.10496 -0.00089 0.00000 -0.00028 -0.00028 2.10468 A11 2.12193 0.00048 0.00000 0.00087 0.00087 2.12280 A12 2.05629 0.00041 0.00000 -0.00059 -0.00059 2.05570 A13 2.10413 -0.00077 0.00000 0.00037 0.00036 2.10449 A14 2.05662 0.00036 0.00000 -0.00080 -0.00080 2.05582 A15 2.12243 0.00041 0.00000 0.00043 0.00043 2.12286 A16 2.11679 0.00012 0.00000 0.00286 0.00254 2.11934 A17 2.04607 -0.00008 0.00000 -0.00193 -0.00178 2.04429 A18 2.12009 -0.00004 0.00000 -0.00084 -0.00068 2.11940 A19 2.16062 -0.00084 0.00000 0.00398 0.00335 2.16397 A20 1.62181 -0.00232 0.00000 -0.02454 -0.02507 1.59674 A21 2.11145 -0.00078 0.00000 0.00440 0.00466 2.11610 A22 1.94271 0.00088 0.00000 0.00814 0.00761 1.95033 A23 1.96783 0.00194 0.00000 0.00605 0.00604 1.97387 A24 2.16134 0.00020 0.00000 0.00871 0.00712 2.16847 A25 2.11226 -0.00045 0.00000 0.00291 0.00341 2.11567 A26 1.95202 -0.00088 0.00000 -0.00126 -0.00070 1.95132 A27 1.18150 -0.00506 0.00000 0.07380 0.07302 1.25452 A28 1.20796 0.00297 0.00000 -0.01972 -0.01960 1.18835 A29 1.97787 -0.00009 0.00000 0.00920 0.00895 1.98682 A30 1.87679 -0.00005 0.00000 -0.01928 -0.01920 1.85759 A31 0.93300 0.00129 0.00000 -0.02065 -0.02010 0.91289 A32 2.43320 0.00030 0.00000 0.00334 0.00292 2.43612 A33 1.47742 0.00024 0.00000 -0.01488 -0.01489 1.46253 A34 2.43178 0.00093 0.00000 0.00153 0.00120 2.43298 A35 1.49192 -0.00158 0.00000 -0.02267 -0.02254 1.46938 A36 2.22248 -0.00058 0.00000 0.02566 0.02564 2.24812 D1 -0.04274 0.00048 0.00000 0.04016 0.04008 -0.00266 D2 -2.97805 0.00085 0.00000 0.01177 0.01117 -2.96687 D3 2.89009 0.00007 0.00000 0.07069 0.07098 2.96107 D4 -0.04522 0.00044 0.00000 0.04230 0.04208 -0.00314 D5 0.00421 -0.00052 0.00000 -0.02620 -0.02626 -0.02206 D6 -3.11425 -0.00050 0.00000 -0.03036 -0.03043 3.13850 D7 -2.92244 -0.00002 0.00000 -0.06059 -0.06037 -2.98281 D8 0.24229 -0.00001 0.00000 -0.06476 -0.06454 0.17775 D9 0.75550 0.00272 0.00000 -0.10334 -0.10388 0.65161 D10 -0.73517 0.00120 0.00000 -0.06102 -0.06141 -0.79658 D11 -2.80919 0.00077 0.00000 -0.05266 -0.05279 -2.86198 D12 -2.60261 0.00235 0.00000 -0.07103 -0.07138 -2.67399 D13 2.18991 0.00083 0.00000 -0.02871 -0.02891 2.16100 D14 0.11589 0.00040 0.00000 -0.02035 -0.02029 0.09560 D15 0.05415 -0.00015 0.00000 -0.02896 -0.02891 0.02524 D16 -3.10902 0.00006 0.00000 -0.02391 -0.02386 -3.13288 D17 2.98384 -0.00064 0.00000 0.00330 0.00321 2.98705 D18 -0.17933 -0.00043 0.00000 0.00836 0.00826 -0.17107 D19 -0.72627 -0.00354 0.00000 0.09478 0.09511 -0.63117 D20 2.80285 0.00031 0.00000 0.06150 0.06175 2.86460 D21 2.62961 -0.00328 0.00000 0.06421 0.06428 2.69389 D22 -0.12445 0.00057 0.00000 0.03094 0.03092 -0.09353 D23 -0.02571 -0.00013 0.00000 0.00214 0.00210 -0.02361 D24 3.11878 0.00015 0.00000 0.00396 0.00395 3.12274 D25 3.13839 -0.00035 0.00000 -0.00312 -0.00316 3.13523 D26 -0.00031 -0.00007 0.00000 -0.00130 -0.00130 -0.00161 D27 -0.01517 0.00018 0.00000 0.01332 0.01333 -0.00184 D28 3.12785 0.00032 0.00000 0.01538 0.01544 -3.13989 D29 3.12363 -0.00010 0.00000 0.01157 0.01155 3.13517 D30 -0.01653 0.00005 0.00000 0.01363 0.01366 -0.00287 D31 0.02554 0.00018 0.00000 -0.00071 -0.00062 0.02492 D32 -3.14017 0.00017 0.00000 0.00362 0.00372 -3.13646 D33 -3.11754 0.00003 0.00000 -0.00285 -0.00281 -3.12035 D34 -0.00007 0.00002 0.00000 0.00148 0.00152 0.00145 D35 1.32416 0.00264 0.00000 0.02188 0.02134 1.34550 D36 -1.05017 0.00094 0.00000 0.02561 0.02541 -1.02476 D37 2.68510 0.00206 0.00000 -0.00322 -0.00334 2.68176 D38 -2.76920 0.00118 0.00000 0.01557 0.01507 -2.75413 D39 1.13965 -0.00052 0.00000 0.01929 0.01914 1.15879 D40 -1.40826 0.00059 0.00000 -0.00954 -0.00962 -1.41787 D41 1.57782 0.00088 0.00000 -0.07691 -0.07688 1.50095 D42 -1.92016 -0.00260 0.00000 -0.04573 -0.04563 -1.96579 D43 -1.70975 -0.00231 0.00000 0.01599 0.01665 -1.69310 D44 -2.12864 -0.00085 0.00000 0.02164 0.02208 -2.10656 D45 0.07056 0.00072 0.00000 0.00808 0.00854 0.07910 D46 2.64162 -0.00226 0.00000 0.02270 0.02286 2.66449 Item Value Threshold Converged? Maximum Force 0.013116 0.000450 NO RMS Force 0.002312 0.000300 NO Maximum Displacement 0.169792 0.001800 NO RMS Displacement 0.041331 0.001200 NO Predicted change in Energy= 1.243970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.650150 -0.181908 -0.001865 2 6 0 -2.585947 1.251693 0.266369 3 6 0 -1.419468 1.761647 0.976278 4 6 0 -0.407666 0.943187 1.353031 5 6 0 -0.470666 -0.478041 1.084183 6 6 0 -1.543650 -1.013306 0.453193 7 6 0 -3.816394 -0.737160 -0.473320 8 6 0 -3.687103 2.041644 0.044193 9 1 0 -1.388959 2.832504 1.176958 10 1 0 0.473494 1.323984 1.868420 11 1 0 0.367465 -1.093999 1.408466 12 1 0 -1.607734 -2.081817 0.248035 13 1 0 -4.477661 -0.248960 -1.183561 14 1 0 -4.387213 1.897852 -0.772829 15 16 0 -5.095558 0.449345 1.115054 16 1 0 -3.983249 -1.807774 -0.439596 17 1 0 -3.757100 3.038703 0.463571 18 8 0 -4.732537 0.178078 2.464696 19 8 0 -6.396956 0.600627 0.553031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459892 0.000000 3 C 2.499750 1.457634 0.000000 4 C 2.851370 2.453755 1.354829 0.000000 5 C 2.453028 2.852230 2.434764 1.447805 0.000000 6 C 1.456929 2.500301 2.826553 2.434755 1.354973 7 C 1.375027 2.452892 3.753749 4.216461 3.699575 8 C 2.453890 1.373291 2.467661 3.697887 4.216143 9 H 3.473745 2.181952 1.089925 2.136224 3.436798 10 H 3.939902 3.454268 2.137936 1.089530 2.180312 11 H 3.453540 3.940723 3.396267 2.180374 1.089507 12 H 2.181453 3.474123 3.916376 3.436834 2.136390 13 H 2.177315 2.816530 4.249705 4.941697 4.609897 14 H 2.817299 2.177616 3.447526 4.611665 4.942945 15 S 2.761523 2.768064 3.905770 4.719835 4.717057 16 H 2.147604 3.436740 4.617189 4.854491 4.053187 17 H 3.437195 2.145669 2.712613 4.049819 4.853175 18 O 3.248052 3.254710 3.962261 4.530529 4.527676 19 O 3.867664 3.876836 5.128596 6.052184 6.047029 6 7 8 9 10 6 C 0.000000 7 C 2.469828 0.000000 8 C 3.754250 2.829538 0.000000 9 H 3.916378 4.621511 2.681433 0.000000 10 H 3.396271 5.304262 4.599284 2.494490 0.000000 11 H 2.138087 4.601427 5.304057 4.307673 2.463623 12 H 1.089914 2.684518 4.622581 5.006127 4.307742 13 H 3.445520 1.086304 2.716474 4.960600 6.025171 14 H 4.250155 2.712716 1.085520 3.696589 5.561654 15 S 3.897879 2.359446 2.380316 4.407058 5.687433 16 H 2.716596 1.084062 3.890985 5.556596 5.915860 17 H 4.617169 3.890813 1.083931 2.481841 4.776169 18 O 3.954054 3.210750 3.228722 4.459121 5.363898 19 O 5.115597 3.082592 3.111069 5.518206 7.032537 11 12 13 14 15 11 H 0.000000 12 H 2.494754 0.000000 13 H 5.559491 3.693957 0.000000 14 H 6.026291 4.960386 2.187620 0.000000 15 S 5.684419 4.395841 2.480535 2.482746 0.000000 16 H 4.780535 2.488174 1.796615 3.742444 2.957828 17 H 5.914735 5.557514 3.747130 1.796460 2.986750 18 O 5.361326 4.448045 3.681997 3.682178 1.423694 19 O 7.025732 5.497743 2.724196 2.734916 1.425620 16 17 18 19 16 H 0.000000 17 H 4.935098 0.000000 18 O 3.597214 3.624797 0.000000 19 O 3.551293 3.594587 2.569689 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 0.651640 -0.723019 -0.649367 2 6 0 0.658300 0.736830 -0.640335 3 6 0 1.807659 1.410452 -0.048809 4 6 0 2.855145 0.712551 0.452458 5 6 0 2.849171 -0.735193 0.440612 6 6 0 1.794833 -1.415992 -0.070108 7 6 0 -0.493916 -1.398820 -0.998215 8 6 0 -0.476185 1.430622 -0.983155 9 1 0 1.795202 2.500281 -0.041500 10 1 0 3.723408 1.213348 0.879537 11 1 0 3.714379 -1.250154 0.856854 12 1 0 1.773614 -2.505638 -0.081757 13 1 0 -1.179862 -1.071050 -1.774167 14 1 0 -1.175515 1.116450 -1.751652 15 16 0 -1.809834 -0.000536 0.372968 16 1 0 -0.616032 -2.452163 -0.772942 17 1 0 -0.584450 2.482761 -0.746115 18 8 0 -1.426322 -0.013207 1.743975 19 8 0 -3.120337 -0.003024 -0.188254 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0019758 0.7014220 0.6550638 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 337.7030005250 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - chelotropic - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999664 -0.025464 0.002414 0.004275 Ang= -2.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401365149150E-02 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 1.0001 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 -0.000605676 -0.000320141 -0.000346511 2 6 0.000338270 0.000094079 0.000029650 3 6 0.000151652 0.000058651 0.000139344 4 6 -0.000041636 0.000196018 0.000037189 5 6 -0.000059869 -0.000188745 -0.000109552 6 6 0.000161264 -0.000126698 0.000089539 7 6 0.000890851 0.000193766 -0.000258616 8 6 -0.000090022 -0.000079717 -0.000126788 9 1 0.000016130 -0.000000105 0.000009767 10 1 0.000017790 0.000016433 -0.000023857 11 1 -0.000004515 -0.000018523 0.000017141 12 1 -0.000030851 -0.000024675 0.000092725 13 1 -0.000178622 0.000036309 0.000268102 14 1 -0.000087849 -0.000021741 -0.000006755 15 16 -0.000312714 0.000131209 -0.000128042 16 1 0.000074970 0.000032836 0.000057755 17 1 -0.000081953 -0.000038519 0.000043440 18 8 -0.000047300 -0.000009558 -0.000031753 19 8 -0.000109919 0.000069121 0.000247222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890851 RMS 0.000195983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000517673 RMS 0.000113526 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06048 0.00524 0.00618 0.00667 0.00724 Eigenvalues --- 0.00878 0.01024 0.01481 0.01538 0.01952 Eigenvalues --- 0.02063 0.02200 0.02241 0.02328 0.02568 Eigenvalues --- 0.02822 0.03008 0.03032 0.03136 0.03802 Eigenvalues --- 0.03959 0.06903 0.07651 0.09150 0.10373 Eigenvalues --- 0.10403 0.10927 0.11069 0.11105 0.13661 Eigenvalues --- 0.14687 0.14778 0.16161 0.23342 0.24823 Eigenvalues --- 0.25957 0.26193 0.27136 0.27434 0.27613 Eigenvalues --- 0.27960 0.30738 0.37940 0.38694 0.41879 Eigenvalues --- 0.50341 0.53128 0.63016 0.65379 0.66779 Eigenvalues --- 0.71803 Eigenvectors required to have negative eigenvalues: R14 D19 A27 D9 D21 1 0.46292 0.35372 0.31193 -0.31016 0.28674 R19 D12 D41 D10 A28 1 0.26284 -0.24720 -0.22384 -0.13129 -0.11031 RFO step: Lambda0=1.916763009D-06 Lambda=-2.99188132D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00740280 RMS(Int)= 0.00004096 Iteration 2 RMS(Cart)= 0.00004973 RMS(Int)= 0.00001345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75880 0.00013 0.00000 0.00017 0.00018 2.75897 R2 2.75320 0.00018 0.00000 0.00072 0.00072 2.75392 R3 2.59843 -0.00052 0.00000 -0.00097 -0.00096 2.59746 R4 2.75453 0.00017 0.00000 -0.00045 -0.00045 2.75407 R5 2.59514 0.00027 0.00000 0.00123 0.00124 2.59638 R6 2.56026 -0.00003 0.00000 0.00009 0.00010 2.56035 R7 2.05966 0.00000 0.00000 -0.00009 -0.00009 2.05957 R8 2.73596 0.00023 0.00000 0.00047 0.00047 2.73642 R9 2.05891 0.00001 0.00000 0.00001 0.00001 2.05893 R10 2.56053 -0.00005 0.00000 -0.00009 -0.00009 2.56044 R11 2.05887 0.00001 0.00000 0.00003 0.00003 2.05890 R12 2.05964 0.00001 0.00000 -0.00005 -0.00005 2.05959 R13 2.05282 0.00005 0.00000 -0.00058 -0.00057 2.05225 R14 4.45871 0.00040 0.00000 0.01892 0.01889 4.47760 R15 2.04858 -0.00004 0.00000 -0.00009 -0.00009 2.04849 R16 2.05134 0.00007 0.00000 0.00025 0.00024 2.05158 R17 2.04833 -0.00001 0.00000 -0.00007 -0.00007 2.04827 R18 4.68753 -0.00016 0.00000 0.00039 0.00040 4.68793 R19 4.69171 -0.00001 0.00000 -0.00904 -0.00905 4.68266 R20 2.69039 -0.00004 0.00000 0.00020 0.00020 2.69060 R21 2.69403 0.00001 0.00000 -0.00011 -0.00011 2.69392 A1 2.05962 -0.00003 0.00000 -0.00054 -0.00054 2.05908 A2 2.09075 0.00007 0.00000 0.00040 0.00039 2.09114 A3 2.11860 -0.00005 0.00000 -0.00002 0.00000 2.11860 A4 2.05808 0.00005 0.00000 0.00102 0.00102 2.05910 A5 2.09425 -0.00024 0.00000 -0.00342 -0.00343 2.09082 A6 2.11674 0.00018 0.00000 0.00219 0.00221 2.11895 A7 2.11967 -0.00006 0.00000 -0.00071 -0.00071 2.11896 A8 2.04407 0.00005 0.00000 0.00044 0.00044 2.04451 A9 2.11932 0.00001 0.00000 0.00025 0.00025 2.11958 A10 2.10468 0.00002 0.00000 0.00014 0.00014 2.10483 A11 2.12280 -0.00002 0.00000 -0.00008 -0.00008 2.12271 A12 2.05570 0.00000 0.00000 -0.00006 -0.00006 2.05563 A13 2.10449 0.00004 0.00000 0.00031 0.00030 2.10480 A14 2.05582 -0.00001 0.00000 -0.00017 -0.00017 2.05565 A15 2.12286 -0.00003 0.00000 -0.00014 -0.00014 2.12272 A16 2.11934 -0.00003 0.00000 -0.00033 -0.00034 2.11900 A17 2.04429 0.00003 0.00000 0.00028 0.00028 2.04457 A18 2.11940 0.00000 0.00000 0.00009 0.00009 2.11949 A19 2.16397 0.00024 0.00000 0.00291 0.00290 2.16687 A20 1.59674 0.00025 0.00000 -0.00301 -0.00302 1.59372 A21 2.11610 -0.00015 0.00000 -0.00126 -0.00125 2.11486 A22 1.95033 -0.00004 0.00000 0.00105 0.00103 1.95136 A23 1.97387 -0.00007 0.00000 0.00458 0.00458 1.97845 A24 2.16847 0.00003 0.00000 -0.00244 -0.00250 2.16596 A25 2.11567 0.00001 0.00000 0.00012 0.00014 2.11581 A26 1.95132 -0.00003 0.00000 0.00013 0.00015 1.95146 A27 1.25452 0.00011 0.00000 -0.00899 -0.00904 1.24549 A28 1.18835 -0.00015 0.00000 -0.00225 -0.00226 1.18609 A29 1.98682 -0.00003 0.00000 -0.00523 -0.00524 1.98158 A30 1.85759 0.00026 0.00000 0.01569 0.01568 1.87326 A31 0.91289 -0.00007 0.00000 -0.00087 -0.00086 0.91203 A32 2.43612 -0.00002 0.00000 -0.00590 -0.00592 2.43020 A33 1.46253 0.00020 0.00000 0.01427 0.01428 1.47681 A34 2.43298 0.00002 0.00000 -0.00166 -0.00168 2.43130 A35 1.46938 0.00014 0.00000 0.00256 0.00259 1.47198 A36 2.24812 -0.00017 0.00000 -0.00391 -0.00393 2.24419 D1 -0.00266 0.00003 0.00000 0.00479 0.00479 0.00213 D2 -2.96687 0.00002 0.00000 0.00583 0.00582 -2.96105 D3 2.96107 -0.00001 0.00000 0.00385 0.00385 2.96493 D4 -0.00314 -0.00002 0.00000 0.00489 0.00488 0.00174 D5 -0.02206 -0.00004 0.00000 -0.00581 -0.00581 -0.02787 D6 3.13850 -0.00006 0.00000 -0.00817 -0.00817 3.13033 D7 -2.98281 -0.00002 0.00000 -0.00490 -0.00490 -2.98771 D8 0.17775 -0.00004 0.00000 -0.00725 -0.00725 0.17050 D9 0.65161 -0.00014 0.00000 -0.00934 -0.00936 0.64225 D10 -0.79658 0.00004 0.00000 0.00311 0.00310 -0.79348 D11 -2.86198 0.00000 0.00000 0.00007 0.00007 -2.86191 D12 -2.67399 -0.00017 0.00000 -0.01037 -0.01039 -2.68438 D13 2.16100 0.00001 0.00000 0.00208 0.00207 2.16307 D14 0.09560 -0.00003 0.00000 -0.00096 -0.00096 0.09464 D15 0.02524 0.00000 0.00000 -0.00012 -0.00012 0.02512 D16 -3.13288 0.00000 0.00000 -0.00142 -0.00142 -3.13430 D17 2.98705 -0.00003 0.00000 -0.00177 -0.00177 2.98528 D18 -0.17107 -0.00003 0.00000 -0.00308 -0.00308 -0.17415 D19 -0.63117 0.00002 0.00000 -0.01353 -0.01351 -0.64468 D20 2.86460 0.00000 0.00000 -0.00570 -0.00569 2.85892 D21 2.69389 0.00003 0.00000 -0.01230 -0.01230 2.68159 D22 -0.09353 0.00001 0.00000 -0.00448 -0.00447 -0.09800 D23 -0.02361 -0.00003 0.00000 -0.00382 -0.00381 -0.02743 D24 3.12274 -0.00002 0.00000 -0.00324 -0.00324 3.11949 D25 3.13523 -0.00002 0.00000 -0.00245 -0.00245 3.13277 D26 -0.00161 -0.00001 0.00000 -0.00188 -0.00188 -0.00350 D27 -0.00184 0.00002 0.00000 0.00293 0.00293 0.00109 D28 -3.13989 0.00004 0.00000 0.00497 0.00497 -3.13492 D29 3.13517 0.00000 0.00000 0.00238 0.00238 3.13755 D30 -0.00287 0.00002 0.00000 0.00442 0.00442 0.00155 D31 0.02492 0.00002 0.00000 0.00203 0.00203 0.02695 D32 -3.13646 0.00005 0.00000 0.00449 0.00449 -3.13197 D33 -3.12035 0.00000 0.00000 -0.00010 -0.00010 -3.12045 D34 0.00145 0.00002 0.00000 0.00236 0.00236 0.00382 D35 1.34550 0.00004 0.00000 0.00142 0.00143 1.34694 D36 -1.02476 0.00004 0.00000 0.00310 0.00309 -1.02167 D37 2.68176 0.00001 0.00000 -0.00413 -0.00416 2.67760 D38 -2.75413 -0.00002 0.00000 -0.00011 -0.00010 -2.75423 D39 1.15879 -0.00002 0.00000 0.00156 0.00156 1.16035 D40 -1.41787 -0.00005 0.00000 -0.00567 -0.00570 -1.42357 D41 1.50095 0.00017 0.00000 0.01554 0.01554 1.51649 D42 -1.96579 0.00019 0.00000 0.00841 0.00842 -1.95737 D43 -1.69310 0.00018 0.00000 -0.00263 -0.00261 -1.69571 D44 -2.10656 0.00007 0.00000 -0.00327 -0.00325 -2.10981 D45 0.07910 -0.00002 0.00000 -0.01293 -0.01292 0.06619 D46 2.66449 -0.00008 0.00000 -0.01941 -0.01937 2.64511 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.044614 0.001800 NO RMS Displacement 0.007412 0.001200 NO Predicted change in Energy=-1.404998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.647986 -0.183844 -0.003963 2 6 0 -2.586063 1.249359 0.267431 3 6 0 -1.420588 1.761076 0.977226 4 6 0 -0.406816 0.943839 1.351514 5 6 0 -0.469179 -0.477948 1.084137 6 6 0 -1.541841 -1.014772 0.454025 7 6 0 -3.811618 -0.739624 -0.479742 8 6 0 -3.692125 2.034242 0.047621 9 1 0 -1.391701 2.831768 1.178766 10 1 0 0.475345 1.325895 1.864268 11 1 0 0.368550 -1.093288 1.410669 12 1 0 -1.607103 -2.084119 0.253798 13 1 0 -4.477491 -0.250148 -1.184320 14 1 0 -4.384574 1.893109 -0.776529 15 16 0 -5.097325 0.455520 1.111751 16 1 0 -3.975852 -1.810655 -0.447961 17 1 0 -3.769123 3.028389 0.472559 18 8 0 -4.729348 0.183265 2.459966 19 8 0 -6.402214 0.624236 0.563091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459986 0.000000 3 C 2.500390 1.457393 0.000000 4 C 2.851636 2.453099 1.354880 0.000000 5 C 2.453091 2.851630 2.435126 1.448053 0.000000 6 C 1.457310 2.500301 2.827326 2.435144 1.354926 7 C 1.374518 2.452816 3.754102 4.216660 3.699472 8 C 2.452099 1.373947 2.469547 3.698968 4.215785 9 H 3.474337 2.181984 1.089878 2.136379 3.437183 10 H 3.940152 3.453689 2.137940 1.089538 2.180500 11 H 3.453659 3.940142 3.396510 2.180500 1.089521 12 H 2.181954 3.474280 3.917099 3.437179 2.136380 13 H 2.178240 2.816665 4.249936 4.942312 4.611329 14 H 2.815374 2.176904 3.446492 4.610015 4.941084 15 S 2.766382 2.765772 3.903969 4.721950 4.721426 16 H 2.146364 3.436129 4.617120 4.854211 4.052183 17 H 3.435471 2.146313 2.715951 4.052532 4.853664 18 O 3.246195 3.246142 3.954226 4.526745 4.525389 19 O 3.881852 3.878299 5.126452 6.055456 6.056996 6 7 8 9 10 6 C 0.000000 7 C 2.469720 0.000000 8 C 3.753048 2.826079 0.000000 9 H 3.917099 4.621850 2.684676 0.000000 10 H 3.396549 5.304603 4.601061 2.494680 0.000000 11 H 2.137972 4.601363 5.303623 4.307938 2.463657 12 H 1.089887 2.684331 4.620684 5.006787 4.307946 13 H 3.447734 1.086004 2.711626 4.960290 6.025644 14 H 4.248667 2.710654 1.085647 3.696153 5.560068 15 S 3.903311 2.369444 2.366289 4.402578 5.690210 16 H 2.715036 1.084016 3.887073 5.556633 5.915869 17 H 4.616089 3.886722 1.083895 2.487875 4.780256 18 O 3.952125 3.214939 3.212686 4.449262 5.361837 19 O 5.130445 3.107861 3.098130 5.509763 7.034643 11 12 13 14 15 11 H 0.000000 12 H 2.494655 0.000000 13 H 5.561382 3.697400 0.000000 14 H 6.024499 4.959261 2.183684 0.000000 15 S 5.688932 4.400853 2.480746 2.477958 0.000000 16 H 4.779430 2.485603 1.796956 3.740706 2.970851 17 H 5.915117 5.555171 3.741101 1.796625 2.965188 18 O 5.359027 4.444842 3.678599 3.676593 1.423802 19 O 7.036442 5.515790 2.742727 2.734135 1.425562 16 17 18 19 16 H 0.000000 17 H 4.930156 0.000000 18 O 3.605483 3.600909 0.000000 19 O 3.583036 3.566695 2.567307 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 0.656934 -0.729998 -0.644792 2 6 0 0.655404 0.729987 -0.644060 3 6 0 1.801096 1.414599 -0.058661 4 6 0 2.853463 0.725777 0.445074 5 6 0 2.854061 -0.722276 0.446184 6 6 0 1.802758 -1.412727 -0.057662 7 6 0 -0.483354 -1.414399 -0.992119 8 6 0 -0.486656 1.411676 -0.988633 9 1 0 1.782589 2.504320 -0.059040 10 1 0 3.720727 1.234254 0.865071 11 1 0 3.721070 -1.229401 0.868293 12 1 0 1.784875 -2.502465 -0.055697 13 1 0 -1.175481 -1.093454 -1.765008 14 1 0 -1.177441 1.090227 -1.762012 15 16 0 -1.811470 -0.001945 0.369993 16 1 0 -0.598483 -2.467078 -0.760379 17 1 0 -0.605966 2.463068 -0.753754 18 8 0 -1.422519 -0.003262 1.739638 19 8 0 -3.126307 0.005239 -0.180805 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0062811 0.7009116 0.6543610 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 337.7075026102 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - chelotropic - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004063 -0.000132 -0.001288 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400363172349E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0001 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 -0.000201830 -0.000007450 -0.000112284 2 6 0.000456479 -0.000344462 0.000101416 3 6 -0.000089021 -0.000027216 -0.000057344 4 6 0.000022374 -0.000073057 0.000003656 5 6 -0.000029660 0.000041004 0.000031687 6 6 -0.000032376 0.000030341 0.000019549 7 6 0.000180527 0.000122606 0.000094250 8 6 -0.000313536 0.000161355 0.000080856 9 1 -0.000007529 -0.000000407 0.000004125 10 1 -0.000004391 -0.000005096 0.000011066 11 1 0.000007677 0.000002755 -0.000010438 12 1 0.000020892 0.000006087 -0.000039639 13 1 0.000048402 -0.000033704 0.000090546 14 1 -0.000134159 0.000059790 -0.000140672 15 16 0.000135707 0.000064007 -0.000065859 16 1 -0.000026273 0.000031600 0.000001519 17 1 0.000062277 0.000098073 -0.000055156 18 8 0.000029431 -0.000051941 0.000125961 19 8 -0.000124991 -0.000074287 -0.000083239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456479 RMS 0.000114700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000427629 RMS 0.000064611 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05978 0.00522 0.00598 0.00716 0.00881 Eigenvalues --- 0.00921 0.01031 0.01449 0.01543 0.01952 Eigenvalues --- 0.02069 0.02189 0.02236 0.02320 0.02541 Eigenvalues --- 0.02813 0.03011 0.03035 0.03145 0.03804 Eigenvalues --- 0.03956 0.06904 0.07653 0.09152 0.10384 Eigenvalues --- 0.10404 0.10927 0.11070 0.11105 0.13655 Eigenvalues --- 0.14687 0.14778 0.16160 0.23351 0.24817 Eigenvalues --- 0.25957 0.26193 0.27137 0.27434 0.27614 Eigenvalues --- 0.27960 0.30740 0.37962 0.38698 0.41881 Eigenvalues --- 0.50341 0.53144 0.63071 0.65382 0.66788 Eigenvalues --- 0.71804 Eigenvectors required to have negative eigenvalues: R14 D19 A27 D9 D21 1 0.46013 0.35476 0.31279 -0.30896 0.28716 R19 D12 D41 D10 D46 1 0.26500 -0.24454 -0.22587 -0.13300 0.11248 RFO step: Lambda0=2.221506125D-08 Lambda=-4.00043582D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00246564 RMS(Int)= 0.00000723 Iteration 2 RMS(Cart)= 0.00000696 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75897 -0.00011 0.00000 -0.00029 -0.00029 2.75868 R2 2.75392 -0.00003 0.00000 -0.00005 -0.00005 2.75387 R3 2.59746 -0.00025 0.00000 -0.00030 -0.00030 2.59716 R4 2.75407 -0.00009 0.00000 -0.00017 -0.00017 2.75391 R5 2.59638 0.00043 0.00000 0.00052 0.00052 2.59690 R6 2.56035 0.00002 0.00000 0.00006 0.00006 2.56041 R7 2.05957 0.00000 0.00000 0.00002 0.00002 2.05959 R8 2.73642 -0.00007 0.00000 -0.00014 -0.00014 2.73628 R9 2.05893 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56044 -0.00002 0.00000 -0.00001 -0.00001 2.56043 R11 2.05890 0.00000 0.00000 0.00003 0.00003 2.05892 R12 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R13 2.05225 -0.00007 0.00000 -0.00018 -0.00018 2.05207 R14 4.47760 -0.00001 0.00000 -0.00365 -0.00365 4.47395 R15 2.04849 -0.00003 0.00000 0.00000 0.00000 2.04849 R16 2.05158 0.00011 0.00000 0.00040 0.00040 2.05197 R17 2.04827 0.00006 0.00000 0.00019 0.00019 2.04845 R18 4.68793 -0.00006 0.00000 -0.00253 -0.00253 4.68540 R19 4.68266 0.00007 0.00000 0.00252 0.00252 4.68518 R20 2.69060 0.00014 0.00000 0.00036 0.00036 2.69095 R21 2.69392 0.00014 0.00000 0.00036 0.00036 2.69428 A1 2.05908 -0.00001 0.00000 0.00003 0.00003 2.05911 A2 2.09114 0.00007 0.00000 0.00001 0.00001 2.09115 A3 2.11860 -0.00006 0.00000 -0.00009 -0.00009 2.11851 A4 2.05910 0.00003 0.00000 0.00000 0.00000 2.05910 A5 2.09082 -0.00003 0.00000 0.00034 0.00034 2.09115 A6 2.11895 0.00000 0.00000 -0.00040 -0.00040 2.11855 A7 2.11896 0.00000 0.00000 0.00007 0.00007 2.11903 A8 2.04451 -0.00001 0.00000 0.00002 0.00002 2.04453 A9 2.11958 0.00000 0.00000 -0.00008 -0.00008 2.11950 A10 2.10483 -0.00002 0.00000 -0.00006 -0.00006 2.10477 A11 2.12271 0.00001 0.00000 0.00002 0.00002 2.12273 A12 2.05563 0.00001 0.00000 0.00004 0.00004 2.05568 A13 2.10480 -0.00001 0.00000 -0.00003 -0.00003 2.10477 A14 2.05565 0.00000 0.00000 0.00003 0.00003 2.05569 A15 2.12272 0.00001 0.00000 0.00000 0.00000 2.12272 A16 2.11900 0.00001 0.00000 0.00003 0.00003 2.11903 A17 2.04457 -0.00001 0.00000 -0.00002 -0.00002 2.04455 A18 2.11949 -0.00001 0.00000 -0.00002 -0.00002 2.11948 A19 2.16687 0.00002 0.00000 -0.00005 -0.00005 2.16681 A20 1.59372 0.00004 0.00000 0.00081 0.00081 1.59453 A21 2.11486 -0.00003 0.00000 0.00024 0.00024 2.11510 A22 1.95136 0.00001 0.00000 -0.00036 -0.00036 1.95099 A23 1.97845 -0.00002 0.00000 -0.00084 -0.00084 1.97761 A24 2.16596 -0.00005 0.00000 0.00085 0.00085 2.16681 A25 2.11581 0.00002 0.00000 -0.00060 -0.00060 2.11520 A26 1.95146 0.00003 0.00000 -0.00044 -0.00044 1.95103 A27 1.24549 -0.00005 0.00000 0.00095 0.00095 1.24644 A28 1.18609 0.00003 0.00000 0.00054 0.00054 1.18663 A29 1.98158 -0.00002 0.00000 -0.00118 -0.00118 1.98040 A30 1.87326 -0.00006 0.00000 -0.00361 -0.00362 1.86964 A31 0.91203 0.00002 0.00000 0.00036 0.00036 0.91239 A32 2.43020 -0.00003 0.00000 -0.00096 -0.00096 2.42924 A33 1.47681 -0.00003 0.00000 -0.00250 -0.00250 1.47431 A34 2.43130 0.00005 0.00000 0.00033 0.00032 2.43162 A35 1.47198 -0.00001 0.00000 0.00355 0.00355 1.47553 A36 2.24419 0.00001 0.00000 -0.00026 -0.00028 2.24390 D1 0.00213 0.00000 0.00000 -0.00131 -0.00131 0.00082 D2 -2.96105 0.00000 0.00000 -0.00089 -0.00089 -2.96194 D3 2.96493 -0.00002 0.00000 -0.00161 -0.00161 2.96332 D4 0.00174 -0.00001 0.00000 -0.00119 -0.00119 0.00056 D5 -0.02787 0.00001 0.00000 0.00178 0.00178 -0.02609 D6 3.13033 0.00002 0.00000 0.00210 0.00210 3.13244 D7 -2.98771 0.00001 0.00000 0.00207 0.00207 -2.98563 D8 0.17050 0.00003 0.00000 0.00239 0.00239 0.17289 D9 0.64225 0.00003 0.00000 0.00078 0.00078 0.64303 D10 -0.79348 0.00002 0.00000 -0.00028 -0.00028 -0.79376 D11 -2.86191 0.00002 0.00000 0.00010 0.00009 -2.86181 D12 -2.68438 0.00001 0.00000 0.00049 0.00049 -2.68389 D13 2.16307 0.00001 0.00000 -0.00057 -0.00057 2.16250 D14 0.09464 0.00001 0.00000 -0.00020 -0.00020 0.09445 D15 0.02512 -0.00001 0.00000 -0.00010 -0.00010 0.02502 D16 -3.13430 0.00001 0.00000 0.00049 0.00049 -3.13381 D17 2.98528 -0.00002 0.00000 -0.00045 -0.00045 2.98483 D18 -0.17415 0.00000 0.00000 0.00015 0.00015 -0.17400 D19 -0.64468 0.00001 0.00000 0.00181 0.00181 -0.64287 D20 2.85892 0.00005 0.00000 0.00259 0.00258 2.86150 D21 2.68159 0.00002 0.00000 0.00220 0.00220 2.68379 D22 -0.09800 0.00006 0.00000 0.00297 0.00297 -0.09503 D23 -0.02743 0.00001 0.00000 0.00114 0.00114 -0.02629 D24 3.11949 0.00001 0.00000 0.00090 0.00090 3.12040 D25 3.13277 0.00000 0.00000 0.00051 0.00051 3.13328 D26 -0.00350 -0.00001 0.00000 0.00028 0.00028 -0.00322 D27 0.00109 0.00000 0.00000 -0.00070 -0.00070 0.00039 D28 -3.13492 -0.00002 0.00000 -0.00124 -0.00124 -3.13615 D29 3.13755 0.00000 0.00000 -0.00047 -0.00047 3.13708 D30 0.00155 -0.00001 0.00000 -0.00101 -0.00101 0.00054 D31 0.02695 -0.00001 0.00000 -0.00080 -0.00080 0.02614 D32 -3.13197 -0.00002 0.00000 -0.00114 -0.00114 -3.13311 D33 -3.12045 0.00000 0.00000 -0.00024 -0.00024 -3.12069 D34 0.00382 -0.00001 0.00000 -0.00057 -0.00057 0.00324 D35 1.34694 0.00006 0.00000 -0.00016 -0.00016 1.34678 D36 -1.02167 0.00000 0.00000 -0.00079 -0.00079 -1.02246 D37 2.67760 0.00009 0.00000 0.00595 0.00594 2.68354 D38 -2.75423 0.00004 0.00000 0.00027 0.00027 -2.75396 D39 1.16035 -0.00002 0.00000 -0.00036 -0.00035 1.15999 D40 -1.42357 0.00007 0.00000 0.00638 0.00638 -1.41720 D41 1.51649 -0.00007 0.00000 -0.00234 -0.00234 1.51415 D42 -1.95737 -0.00010 0.00000 -0.00311 -0.00311 -1.96049 D43 -1.69571 0.00002 0.00000 0.00085 0.00085 -1.69486 D44 -2.10981 0.00006 0.00000 0.00076 0.00076 -2.10905 D45 0.06619 0.00001 0.00000 -0.00044 -0.00045 0.06574 D46 2.64511 0.00009 0.00000 0.00668 0.00668 2.65179 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.018231 0.001800 NO RMS Displacement 0.002466 0.001200 NO Predicted change in Energy=-1.988997D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.648358 -0.183065 -0.004031 2 6 0 -2.585537 1.250072 0.266666 3 6 0 -1.420211 1.761236 0.976922 4 6 0 -0.407283 0.943458 1.352426 5 6 0 -0.469956 -0.478154 1.084599 6 6 0 -1.542382 -1.014378 0.453588 7 6 0 -3.812545 -0.738465 -0.478440 8 6 0 -3.691000 2.036125 0.046318 9 1 0 -1.390857 2.831942 1.178379 10 1 0 0.474433 1.325030 1.866301 11 1 0 0.367561 -1.093843 1.411060 12 1 0 -1.607418 -2.083502 0.252061 13 1 0 -4.478402 -0.249276 -1.183082 14 1 0 -4.384963 1.895060 -0.776847 15 16 0 -5.096721 0.455660 1.112177 16 1 0 -3.977499 -1.809369 -0.446077 17 1 0 -3.765470 3.031436 0.469229 18 8 0 -4.727559 0.181743 2.459930 19 8 0 -6.402883 0.614588 0.563127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459831 0.000000 3 C 2.500184 1.457305 0.000000 4 C 2.851570 2.453095 1.354912 0.000000 5 C 2.453085 2.851572 2.435045 1.447978 0.000000 6 C 1.457286 2.500170 2.827160 2.435052 1.354920 7 C 1.374359 2.452552 3.753644 4.216247 3.699155 8 C 2.452436 1.374220 2.469428 3.699005 4.216011 9 H 3.474143 2.181924 1.089889 2.136371 3.437090 10 H 3.940091 3.453674 2.137976 1.089535 2.180459 11 H 3.453660 3.940097 3.396481 2.180463 1.089535 12 H 2.181926 3.474140 3.916948 3.437094 2.136371 13 H 2.177982 2.816514 4.249742 4.942209 4.611117 14 H 2.816318 2.177812 3.447227 4.610997 4.942105 15 S 2.765569 2.766230 3.903787 4.720858 4.720140 16 H 2.146365 3.435948 4.616694 4.853773 4.051908 17 H 3.435830 2.146283 2.715032 4.051803 4.853484 18 O 3.244575 3.246536 3.953817 4.524551 4.522630 19 O 3.879997 3.881219 5.129625 6.056267 6.055215 6 7 8 9 10 6 C 0.000000 7 C 2.469503 0.000000 8 C 3.753399 2.826392 0.000000 9 H 3.916945 4.621409 2.684315 0.000000 10 H 3.396487 5.304149 4.600959 2.494659 0.000000 11 H 2.137978 4.601064 5.303880 4.307895 2.463659 12 H 1.089894 2.684276 4.621144 5.006651 4.307896 13 H 3.447360 1.085906 2.711915 4.960175 6.025591 14 H 4.249597 2.711488 1.085857 3.696664 5.561016 15 S 3.902318 2.367510 2.368539 4.402786 5.688784 16 H 2.714996 1.084016 3.887461 5.556198 5.915339 17 H 4.616381 3.887472 1.083994 2.486258 4.779163 18 O 3.949870 3.212172 3.215387 4.449664 5.359125 19 O 5.127378 3.102493 3.105184 5.515034 7.035656 11 12 13 14 15 11 H 0.000000 12 H 2.494644 0.000000 13 H 5.561135 3.696832 0.000000 14 H 6.025527 4.960077 2.184476 0.000000 15 S 5.687590 4.400270 2.479408 2.479291 0.000000 16 H 4.779172 2.485926 1.796655 3.741421 2.968361 17 H 5.914974 5.555802 3.741854 1.796615 2.969888 18 O 5.356071 4.443118 3.676872 3.678255 1.423991 19 O 7.033963 5.511164 2.738454 2.739916 1.425753 16 17 18 19 16 H 0.000000 17 H 4.931138 0.000000 18 O 3.601666 3.606835 0.000000 19 O 3.574429 3.578536 2.567475 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 0.655546 -0.728183 -0.646564 2 6 0 0.656618 0.731645 -0.643658 3 6 0 1.802959 1.413303 -0.056308 4 6 0 2.853685 0.721923 0.447431 5 6 0 2.852270 -0.726053 0.445236 6 6 0 1.800388 -1.413852 -0.061009 7 6 0 -0.486086 -1.409967 -0.993998 8 6 0 -0.484085 1.416417 -0.987700 9 1 0 1.786191 2.503062 -0.054645 10 1 0 3.721106 1.228272 0.869662 11 1 0 3.718468 -1.235382 0.866388 12 1 0 1.781438 -2.503580 -0.062501 13 1 0 -1.177771 -1.086994 -1.766301 14 1 0 -1.176716 1.097475 -1.760761 15 16 0 -1.811048 0.000269 0.370118 16 1 0 -0.603177 -2.462761 -0.763768 17 1 0 -0.599717 2.468364 -0.753011 18 8 0 -1.420913 -0.005852 1.739609 19 8 0 -3.126689 0.000332 -0.179300 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0057348 0.7010726 0.6545482 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 337.7108295968 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - chelotropic - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000997 -0.000060 0.000363 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400202158113E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0001 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 -0.000047292 -0.000019954 -0.000025702 2 6 0.000049108 -0.000032644 0.000006691 3 6 0.000001455 -0.000001969 0.000010329 4 6 0.000005375 0.000006422 -0.000001392 5 6 -0.000006793 -0.000003666 0.000003342 6 6 0.000001212 -0.000003887 0.000009779 7 6 0.000027842 0.000031727 0.000015506 8 6 -0.000051356 0.000032250 -0.000023087 9 1 0.000000819 -0.000000057 0.000000153 10 1 -0.000003288 -0.000001330 0.000003916 11 1 0.000002128 0.000000286 -0.000002670 12 1 0.000005076 0.000002061 -0.000010480 13 1 0.000008378 -0.000009690 0.000005104 14 1 -0.000017846 0.000005316 -0.000003963 15 16 0.000001251 -0.000096285 0.000027003 16 1 -0.000007530 0.000007485 -0.000001315 17 1 -0.000006842 0.000003332 0.000004039 18 8 -0.000015119 0.000043837 -0.000014346 19 8 0.000053420 0.000036765 -0.000002905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096285 RMS 0.000023287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059451 RMS 0.000014425 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05984 0.00487 0.00656 0.00727 0.00816 Eigenvalues --- 0.01024 0.01175 0.01534 0.01658 0.01942 Eigenvalues --- 0.02071 0.02181 0.02246 0.02314 0.02696 Eigenvalues --- 0.02809 0.03014 0.03035 0.03152 0.03805 Eigenvalues --- 0.03961 0.06929 0.07667 0.09157 0.10399 Eigenvalues --- 0.10405 0.10928 0.11070 0.11105 0.13657 Eigenvalues --- 0.14687 0.14778 0.16159 0.23350 0.24828 Eigenvalues --- 0.25957 0.26193 0.27138 0.27434 0.27616 Eigenvalues --- 0.27960 0.30745 0.37988 0.38699 0.41883 Eigenvalues --- 0.50349 0.53207 0.63130 0.65388 0.66794 Eigenvalues --- 0.71804 Eigenvectors required to have negative eigenvalues: R14 D19 A27 D9 D21 1 0.46196 0.35416 0.31155 -0.30890 0.28606 R19 D12 D41 D10 A28 1 0.26405 -0.24398 -0.22520 -0.13331 -0.11048 RFO step: Lambda0=3.450276329D-09 Lambda=-6.61325081D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135962 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75868 0.00000 0.00000 0.00004 0.00004 2.75872 R2 2.75387 0.00000 0.00000 0.00000 0.00000 2.75388 R3 2.59716 -0.00005 0.00000 -0.00009 -0.00009 2.59708 R4 2.75391 0.00001 0.00000 0.00002 0.00002 2.75393 R5 2.59690 0.00006 0.00000 0.00006 0.00006 2.59696 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 0.00000 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56043 0.00000 0.00000 -0.00001 -0.00001 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R13 2.05207 -0.00002 0.00000 -0.00001 -0.00001 2.05206 R14 4.47395 -0.00001 0.00000 0.00055 0.00055 4.47450 R15 2.04849 -0.00001 0.00000 -0.00002 -0.00002 2.04847 R16 2.05197 -0.00001 0.00000 0.00002 0.00002 2.05199 R17 2.04845 0.00001 0.00000 0.00001 0.00001 2.04846 R18 4.68540 0.00000 0.00000 -0.00019 -0.00019 4.68521 R19 4.68518 0.00000 0.00000 0.00084 0.00084 4.68602 R20 2.69095 -0.00003 0.00000 -0.00014 -0.00014 2.69082 R21 2.69428 -0.00004 0.00000 -0.00010 -0.00010 2.69418 A1 2.05911 0.00000 0.00000 0.00004 0.00004 2.05914 A2 2.09115 0.00000 0.00000 -0.00011 -0.00011 2.09104 A3 2.11851 0.00000 0.00000 0.00006 0.00006 2.11857 A4 2.05910 0.00000 0.00000 -0.00005 -0.00005 2.05906 A5 2.09115 -0.00001 0.00000 0.00004 0.00004 2.09120 A6 2.11855 0.00001 0.00000 -0.00004 -0.00004 2.11851 A7 2.11903 0.00000 0.00000 0.00002 0.00002 2.11905 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11950 0.00000 0.00000 -0.00002 -0.00002 2.11948 A10 2.10477 0.00000 0.00000 0.00001 0.00001 2.10478 A11 2.12273 0.00000 0.00000 -0.00001 -0.00001 2.12272 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05567 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10476 A14 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A15 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A16 2.11903 0.00000 0.00000 0.00000 0.00000 2.11903 A17 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.16681 0.00000 0.00000 0.00001 0.00001 2.16683 A20 1.59453 -0.00001 0.00000 -0.00026 -0.00026 1.59426 A21 2.11510 0.00000 0.00000 0.00017 0.00017 2.11527 A22 1.95099 0.00000 0.00000 -0.00013 -0.00013 1.95086 A23 1.97761 0.00000 0.00000 0.00046 0.00046 1.97807 A24 2.16681 0.00000 0.00000 0.00014 0.00014 2.16695 A25 2.11520 0.00001 0.00000 -0.00001 -0.00001 2.11519 A26 1.95103 0.00000 0.00000 -0.00013 -0.00013 1.95090 A27 1.24644 -0.00003 0.00000 -0.00091 -0.00091 1.24553 A28 1.18663 0.00001 0.00000 -0.00009 -0.00009 1.18654 A29 1.98040 0.00003 0.00000 0.00239 0.00239 1.98278 A30 1.86964 0.00000 0.00000 -0.00044 -0.00044 1.86920 A31 0.91239 0.00000 0.00000 -0.00011 -0.00011 0.91227 A32 2.42924 0.00002 0.00000 0.00241 0.00241 2.43165 A33 1.47431 0.00000 0.00000 -0.00082 -0.00083 1.47348 A34 2.43162 0.00000 0.00000 -0.00051 -0.00052 2.43111 A35 1.47553 -0.00005 0.00000 -0.00191 -0.00191 1.47361 A36 2.24390 0.00001 0.00000 0.00029 0.00029 2.24419 D1 0.00082 -0.00001 0.00000 -0.00128 -0.00128 -0.00046 D2 -2.96194 0.00000 0.00000 -0.00099 -0.00099 -2.96294 D3 2.96332 -0.00001 0.00000 -0.00135 -0.00135 2.96197 D4 0.00056 -0.00001 0.00000 -0.00106 -0.00106 -0.00050 D5 -0.02609 0.00000 0.00000 0.00116 0.00116 -0.02492 D6 3.13244 0.00001 0.00000 0.00137 0.00137 3.13381 D7 -2.98563 0.00001 0.00000 0.00125 0.00125 -2.98438 D8 0.17289 0.00001 0.00000 0.00146 0.00146 0.17435 D9 0.64303 0.00000 0.00000 -0.00001 -0.00001 0.64302 D10 -0.79376 0.00000 0.00000 0.00060 0.00060 -0.79316 D11 -2.86181 0.00001 0.00000 0.00016 0.00016 -2.86166 D12 -2.68389 0.00000 0.00000 -0.00008 -0.00008 -2.68398 D13 2.16250 0.00000 0.00000 0.00052 0.00052 2.16302 D14 0.09445 0.00000 0.00000 0.00008 0.00008 0.09453 D15 0.02502 0.00000 0.00000 0.00053 0.00053 0.02555 D16 -3.13381 0.00000 0.00000 0.00064 0.00064 -3.13317 D17 2.98483 0.00000 0.00000 0.00024 0.00024 2.98507 D18 -0.17400 0.00000 0.00000 0.00036 0.00036 -0.17365 D19 -0.64287 0.00000 0.00000 0.00023 0.00023 -0.64264 D20 2.86150 -0.00001 0.00000 0.00025 0.00025 2.86175 D21 2.68379 0.00001 0.00000 0.00053 0.00053 2.68432 D22 -0.09503 0.00000 0.00000 0.00055 0.00055 -0.09448 D23 -0.02629 0.00000 0.00000 0.00041 0.00041 -0.02588 D24 3.12040 0.00000 0.00000 0.00037 0.00037 3.12077 D25 3.13328 0.00000 0.00000 0.00029 0.00029 3.13358 D26 -0.00322 0.00000 0.00000 0.00025 0.00025 -0.00296 D27 0.00039 0.00000 0.00000 -0.00057 -0.00057 -0.00018 D28 -3.13615 0.00000 0.00000 -0.00076 -0.00076 -3.13691 D29 3.13708 0.00000 0.00000 -0.00053 -0.00053 3.13655 D30 0.00054 0.00000 0.00000 -0.00072 -0.00072 -0.00019 D31 0.02614 0.00000 0.00000 -0.00024 -0.00024 0.02590 D32 -3.13311 0.00000 0.00000 -0.00046 -0.00046 -3.13357 D33 -3.12069 0.00000 0.00000 -0.00005 -0.00005 -3.12074 D34 0.00324 0.00000 0.00000 -0.00026 -0.00026 0.00298 D35 1.34678 0.00002 0.00000 0.00016 0.00016 1.34694 D36 -1.02246 0.00002 0.00000 0.00106 0.00107 -1.02139 D37 2.68354 -0.00003 0.00000 -0.00187 -0.00187 2.68167 D38 -2.75396 0.00002 0.00000 0.00037 0.00037 -2.75359 D39 1.15999 0.00002 0.00000 0.00127 0.00127 1.16127 D40 -1.41720 -0.00003 0.00000 -0.00166 -0.00166 -1.41886 D41 1.51415 -0.00001 0.00000 0.00016 0.00016 1.51430 D42 -1.96049 0.00000 0.00000 0.00016 0.00016 -1.96033 D43 -1.69486 -0.00001 0.00000 -0.00034 -0.00034 -1.69520 D44 -2.10905 0.00000 0.00000 -0.00034 -0.00034 -2.10939 D45 0.06574 0.00003 0.00000 0.00335 0.00335 0.06908 D46 2.65179 -0.00004 0.00000 -0.00078 -0.00077 2.65102 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.007206 0.001800 NO RMS Displacement 0.001360 0.001200 NO Predicted change in Energy=-3.289300D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.648230 -0.183508 -0.004454 2 6 0 -2.585784 1.249632 0.266431 3 6 0 -1.421004 1.760813 0.977592 4 6 0 -0.407987 0.943198 1.353208 5 6 0 -0.469766 -0.478227 1.084148 6 6 0 -1.541732 -1.014533 0.452436 7 6 0 -3.812519 -0.739116 -0.478236 8 6 0 -3.691285 2.035580 0.045690 9 1 0 -1.392176 2.831405 1.179736 10 1 0 0.473157 1.324766 1.868063 11 1 0 0.368122 -1.093672 1.410113 12 1 0 -1.605919 -2.083455 0.249593 13 1 0 -4.478952 -0.249985 -1.182367 14 1 0 -4.385070 1.894511 -0.777638 15 16 0 -5.095815 0.455839 1.112903 16 1 0 -3.977391 -1.810021 -0.445922 17 1 0 -3.765966 3.030921 0.468509 18 8 0 -4.727405 0.185556 2.461519 19 8 0 -6.401329 0.616594 0.562981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459853 0.000000 3 C 2.500177 1.457315 0.000000 4 C 2.851562 2.453118 1.354911 0.000000 5 C 2.453084 2.851612 2.435058 1.447984 0.000000 6 C 1.457288 2.500217 2.827173 2.435052 1.354916 7 C 1.374314 2.452453 3.753455 4.216066 3.699068 8 C 2.452515 1.374254 2.469436 3.699047 4.216136 9 H 3.474145 2.181934 1.089891 2.136363 3.437098 10 H 3.940085 3.453693 2.137972 1.089534 2.180461 11 H 3.453662 3.940133 3.396488 2.180464 1.089533 12 H 2.181914 3.474174 3.916959 3.437097 2.136372 13 H 2.177944 2.816372 4.249679 4.942225 4.611156 14 H 2.816486 2.177930 3.447375 4.611149 4.942241 15 S 2.765488 2.765299 3.901987 4.719216 4.719496 16 H 2.146417 3.435912 4.616531 4.853631 4.051941 17 H 3.435925 2.146312 2.714992 4.051827 4.853665 18 O 3.246567 3.246106 3.951678 4.523245 4.523854 19 O 3.879162 3.879054 5.126868 6.054030 6.054229 6 7 8 9 10 6 C 0.000000 7 C 2.469510 0.000000 8 C 3.753559 2.826329 0.000000 9 H 3.916960 4.621207 2.684269 0.000000 10 H 3.396483 5.303937 4.600965 2.494639 0.000000 11 H 2.137979 4.601015 5.304023 4.307894 2.463654 12 H 1.089890 2.684412 4.621339 5.006666 4.307897 13 H 3.447372 1.085902 2.711522 4.960109 6.025641 14 H 4.249728 2.711724 1.085867 3.696823 5.561180 15 S 3.902527 2.367803 2.367959 4.400537 5.686718 16 H 2.715195 1.084004 3.887439 5.555982 5.915133 17 H 4.616619 3.887373 1.084000 2.486067 4.779108 18 O 3.952865 3.214684 3.214399 4.446036 5.356850 19 O 5.127229 3.102261 3.102490 5.511569 7.033016 11 12 13 14 15 11 H 0.000000 12 H 2.494657 0.000000 13 H 5.561195 3.696815 0.000000 14 H 6.025640 4.960152 2.184372 0.000000 15 S 5.687173 4.401442 2.479309 2.479734 0.000000 16 H 4.779280 2.486442 1.796559 3.741630 2.968994 17 H 5.915198 5.556129 3.741401 1.796552 2.968972 18 O 5.357824 4.448000 3.678223 3.678295 1.423918 19 O 7.033357 5.512208 2.737285 2.737814 1.425701 16 17 18 19 16 H 0.000000 17 H 4.931085 0.000000 18 O 3.605282 3.604518 0.000000 19 O 3.575167 3.575337 2.567540 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 0.655946 -0.730330 -0.645076 2 6 0 0.655738 0.729522 -0.645795 3 6 0 1.801096 1.413587 -0.059299 4 6 0 2.852318 0.724362 0.446358 5 6 0 2.852678 -0.723622 0.446686 6 6 0 1.801698 -1.413586 -0.058473 7 6 0 -0.485339 -1.413821 -0.990107 8 6 0 -0.485414 1.412507 -0.992027 9 1 0 1.783137 2.503329 -0.059780 10 1 0 3.718846 1.232506 0.868262 11 1 0 3.719535 -1.231148 0.868657 12 1 0 1.784255 -2.503336 -0.058460 13 1 0 -1.177769 -1.093282 -1.762751 14 1 0 -1.177645 1.091090 -1.764436 15 16 0 -1.810376 0.000103 0.370624 16 1 0 -0.601703 -2.466088 -0.757178 17 1 0 -0.601919 2.464996 -0.760183 18 8 0 -1.421190 0.001499 1.740323 19 8 0 -3.125440 -0.000428 -0.180039 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0050891 0.7012706 0.6547931 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 337.7207957938 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - chelotropic - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001462 -0.000006 -0.000207 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400177753670E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0001 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 -0.000006281 0.000005157 -0.000008265 2 6 0.000063244 -0.000026794 -0.000004134 3 6 -0.000005207 -0.000000325 -0.000006226 4 6 0.000002159 -0.000005594 -0.000001099 5 6 0.000001476 0.000003948 -0.000000822 6 6 -0.000002926 0.000000526 0.000003735 7 6 0.000015673 0.000005416 -0.000001227 8 6 -0.000026473 0.000012558 0.000021554 9 1 -0.000000025 0.000000251 0.000000032 10 1 0.000000602 0.000000111 -0.000000475 11 1 -0.000000006 0.000000072 0.000000323 12 1 -0.000001345 -0.000000488 0.000001845 13 1 -0.000002778 -0.000002028 0.000002395 14 1 -0.000009778 -0.000007058 -0.000003718 15 16 -0.000017112 0.000015916 -0.000026954 16 1 0.000003132 0.000001427 0.000007324 17 1 -0.000003147 0.000005635 0.000001519 18 8 0.000007789 -0.000008882 0.000017174 19 8 -0.000018996 0.000000151 -0.000002981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063244 RMS 0.000012553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048172 RMS 0.000008837 Search for a saddle point. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05990 0.00526 0.00577 0.00707 0.00873 Eigenvalues --- 0.01040 0.01144 0.01556 0.01739 0.01930 Eigenvalues --- 0.02073 0.02152 0.02246 0.02311 0.02708 Eigenvalues --- 0.02805 0.03021 0.03036 0.03149 0.03806 Eigenvalues --- 0.03970 0.06982 0.07709 0.09177 0.10404 Eigenvalues --- 0.10437 0.10928 0.11070 0.11105 0.13656 Eigenvalues --- 0.14687 0.14778 0.16157 0.23336 0.24831 Eigenvalues --- 0.25957 0.26193 0.27137 0.27433 0.27615 Eigenvalues --- 0.27960 0.30744 0.37989 0.38690 0.41882 Eigenvalues --- 0.50349 0.53212 0.63024 0.65380 0.66788 Eigenvalues --- 0.71804 Eigenvectors required to have negative eigenvalues: R14 D19 A27 D9 D21 1 0.46033 0.35518 0.31364 -0.30724 0.28719 R19 D12 D41 D10 A28 1 0.26349 -0.24233 -0.22601 -0.13304 -0.11033 RFO step: Lambda0=3.797341955D-11 Lambda=-8.73422647D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048849 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 -0.00001 0.00000 -0.00002 -0.00002 2.75870 R2 2.75388 0.00000 0.00000 0.00003 0.00003 2.75390 R3 2.59708 0.00000 0.00000 -0.00002 -0.00002 2.59705 R4 2.75393 -0.00001 0.00000 -0.00001 -0.00001 2.75392 R5 2.59696 0.00005 0.00000 0.00004 0.00004 2.59700 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05206 0.00001 0.00000 -0.00001 -0.00001 2.05205 R14 4.47450 0.00002 0.00000 0.00005 0.00005 4.47455 R15 2.04847 0.00000 0.00000 0.00001 0.00001 2.04848 R16 2.05199 0.00002 0.00000 0.00004 0.00004 2.05203 R17 2.04846 0.00001 0.00000 0.00001 0.00001 2.04847 R18 4.68521 -0.00001 0.00000 -0.00014 -0.00014 4.68508 R19 4.68602 -0.00001 0.00000 -0.00088 -0.00088 4.68514 R20 2.69082 0.00002 0.00000 0.00003 0.00003 2.69084 R21 2.69418 0.00002 0.00000 0.00003 0.00003 2.69422 A1 2.05914 0.00000 0.00000 -0.00004 -0.00004 2.05910 A2 2.09104 0.00001 0.00000 0.00010 0.00010 2.09114 A3 2.11857 0.00000 0.00000 -0.00006 -0.00006 2.11851 A4 2.05906 0.00001 0.00000 0.00003 0.00003 2.05909 A5 2.09120 -0.00001 0.00000 -0.00003 -0.00003 2.09116 A6 2.11851 0.00001 0.00000 -0.00001 -0.00001 2.11849 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04452 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10478 0.00000 0.00000 -0.00001 -0.00001 2.10477 A11 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11903 0.00000 0.00000 0.00002 0.00002 2.11904 A17 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A18 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11948 A19 2.16683 0.00001 0.00000 0.00004 0.00004 2.16687 A20 1.59426 0.00003 0.00000 0.00031 0.00031 1.59457 A21 2.11527 -0.00001 0.00000 -0.00008 -0.00008 2.11519 A22 1.95086 0.00000 0.00000 0.00005 0.00005 1.95091 A23 1.97807 -0.00001 0.00000 -0.00028 -0.00028 1.97779 A24 2.16695 -0.00001 0.00000 -0.00003 -0.00003 2.16692 A25 2.11519 0.00001 0.00000 0.00002 0.00002 2.11521 A26 1.95090 0.00000 0.00000 0.00001 0.00001 1.95091 A27 1.24553 0.00002 0.00000 0.00060 0.00060 1.24613 A28 1.18654 -0.00001 0.00000 0.00013 0.00013 1.18667 A29 1.98278 -0.00001 0.00000 -0.00029 -0.00029 1.98249 A30 1.86920 0.00001 0.00000 0.00016 0.00016 1.86936 A31 0.91227 0.00000 0.00000 0.00021 0.00021 0.91248 A32 2.43165 0.00000 0.00000 -0.00030 -0.00030 2.43135 A33 1.47348 0.00000 0.00000 0.00009 0.00009 1.47357 A34 2.43111 0.00000 0.00000 0.00015 0.00015 2.43126 A35 1.47361 0.00001 0.00000 -0.00002 -0.00002 1.47360 A36 2.24419 0.00000 0.00000 -0.00002 -0.00002 2.24418 D1 -0.00046 0.00000 0.00000 0.00038 0.00038 -0.00008 D2 -2.96294 0.00001 0.00000 0.00047 0.00047 -2.96246 D3 2.96197 0.00001 0.00000 0.00039 0.00039 2.96236 D4 -0.00050 0.00001 0.00000 0.00049 0.00049 -0.00002 D5 -0.02492 0.00000 0.00000 -0.00032 -0.00032 -0.02524 D6 3.13381 0.00000 0.00000 -0.00025 -0.00025 3.13355 D7 -2.98438 -0.00001 0.00000 -0.00035 -0.00035 -2.98473 D8 0.17435 0.00000 0.00000 -0.00028 -0.00028 0.17406 D9 0.64302 0.00001 0.00000 0.00005 0.00005 0.64307 D10 -0.79316 0.00000 0.00000 -0.00005 -0.00005 -0.79321 D11 -2.86166 0.00000 0.00000 0.00011 0.00011 -2.86155 D12 -2.68398 0.00001 0.00000 0.00006 0.00006 -2.68391 D13 2.16302 0.00001 0.00000 -0.00003 -0.00003 2.16299 D14 0.09453 0.00000 0.00000 0.00012 0.00012 0.09465 D15 0.02555 0.00000 0.00000 -0.00021 -0.00021 0.02533 D16 -3.13317 0.00000 0.00000 -0.00021 -0.00021 -3.13338 D17 2.98507 -0.00001 0.00000 -0.00031 -0.00031 2.98476 D18 -0.17365 -0.00001 0.00000 -0.00031 -0.00031 -0.17395 D19 -0.64264 -0.00001 0.00000 -0.00014 -0.00014 -0.64277 D20 2.86175 0.00000 0.00000 -0.00013 -0.00013 2.86162 D21 2.68432 0.00000 0.00000 -0.00004 -0.00004 2.68427 D22 -0.09448 0.00000 0.00000 -0.00004 -0.00004 -0.09452 D23 -0.02588 0.00000 0.00000 -0.00004 -0.00004 -0.02592 D24 3.12077 0.00000 0.00000 -0.00001 -0.00001 3.12076 D25 3.13358 0.00000 0.00000 -0.00004 -0.00004 3.13353 D26 -0.00296 0.00000 0.00000 -0.00001 -0.00001 -0.00298 D27 -0.00018 0.00000 0.00000 0.00011 0.00011 -0.00007 D28 -3.13691 0.00000 0.00000 0.00011 0.00011 -3.13680 D29 3.13655 0.00000 0.00000 0.00009 0.00009 3.13663 D30 -0.00019 0.00000 0.00000 0.00008 0.00008 -0.00010 D31 0.02590 0.00000 0.00000 0.00007 0.00007 0.02597 D32 -3.13357 0.00000 0.00000 0.00001 0.00001 -3.13356 D33 -3.12074 0.00000 0.00000 0.00007 0.00007 -3.12067 D34 0.00298 0.00000 0.00000 0.00001 0.00001 0.00299 D35 1.34694 -0.00001 0.00000 -0.00024 -0.00024 1.34670 D36 -1.02139 0.00000 0.00000 -0.00047 -0.00047 -1.02186 D37 2.68167 0.00000 0.00000 -0.00028 -0.00028 2.68139 D38 -2.75359 -0.00001 0.00000 -0.00026 -0.00026 -2.75385 D39 1.16127 0.00000 0.00000 -0.00049 -0.00049 1.16077 D40 -1.41886 0.00000 0.00000 -0.00030 -0.00030 -1.41916 D41 1.51430 0.00001 0.00000 0.00007 0.00007 1.51437 D42 -1.96033 0.00001 0.00000 0.00007 0.00007 -1.96026 D43 -1.69520 0.00001 0.00000 0.00041 0.00041 -1.69479 D44 -2.10939 0.00001 0.00000 0.00038 0.00038 -2.10901 D45 0.06908 0.00000 0.00000 0.00008 0.00008 0.06917 D46 2.65102 0.00001 0.00000 0.00027 0.00027 2.65128 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002162 0.001800 NO RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-4.365222D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.648189 -0.183412 -0.004314 2 6 0 -2.585618 1.249721 0.266515 3 6 0 -1.420631 1.760927 0.977307 4 6 0 -0.407617 0.943283 1.352869 5 6 0 -0.469642 -0.478194 1.084154 6 6 0 -1.541771 -1.014491 0.452715 7 6 0 -3.812424 -0.739043 -0.478166 8 6 0 -3.691238 2.035654 0.046177 9 1 0 -1.391650 2.831559 1.179223 10 1 0 0.473688 1.324860 1.867442 11 1 0 0.368201 -1.093685 1.410150 12 1 0 -1.606137 -2.083455 0.250142 13 1 0 -4.478789 -0.250018 -1.182428 14 1 0 -4.385267 1.894591 -0.776973 15 16 0 -5.096481 0.455662 1.112584 16 1 0 -3.977267 -1.809950 -0.445661 17 1 0 -3.765845 3.030966 0.469084 18 8 0 -4.728549 0.184735 2.461216 19 8 0 -6.401827 0.616589 0.562269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459840 0.000000 3 C 2.500186 1.457310 0.000000 4 C 2.851587 2.453111 1.354911 0.000000 5 C 2.453105 2.851592 2.435048 1.447982 0.000000 6 C 1.457302 2.500188 2.827157 2.435048 1.354913 7 C 1.374302 2.452506 3.753522 4.216114 3.699064 8 C 2.452499 1.374276 2.469439 3.699037 4.216100 9 H 3.474147 2.181928 1.089891 2.136365 3.437092 10 H 3.940110 3.453688 2.137975 1.089534 2.180462 11 H 3.453681 3.940114 3.396481 2.180462 1.089534 12 H 2.181922 3.474149 3.916944 3.437092 2.136366 13 H 2.177955 2.816514 4.249787 4.942281 4.611151 14 H 2.816475 2.177948 3.447380 4.611172 4.942268 15 S 2.765865 2.766007 3.903061 4.720271 4.720226 16 H 2.146360 3.435909 4.616534 4.853597 4.051832 17 H 3.435911 2.146347 2.715017 4.051813 4.853604 18 O 3.246886 3.247008 3.953314 4.524851 4.524828 19 O 3.879538 3.879662 5.127775 6.054942 6.054893 6 7 8 9 10 6 C 0.000000 7 C 2.469469 0.000000 8 C 3.753513 2.826405 0.000000 9 H 3.916944 4.621287 2.684281 0.000000 10 H 3.396481 5.303991 4.600960 2.494649 0.000000 11 H 2.137977 4.600992 5.303982 4.307893 2.463656 12 H 1.089891 2.684321 4.621288 5.006651 4.307892 13 H 3.447345 1.085897 2.711827 4.960237 6.025693 14 H 4.249748 2.711727 1.085887 3.696804 5.561201 15 S 3.902915 2.367829 2.368186 4.401716 5.687890 16 H 2.715046 1.084007 3.887465 5.556012 5.915106 17 H 4.616546 3.887470 1.084004 2.486134 4.779105 18 O 3.953198 3.214439 3.214705 4.447930 5.358705 19 O 5.127628 3.102459 3.102804 5.512586 7.034047 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561164 3.696739 0.000000 14 H 6.025675 4.960179 2.184602 0.000000 15 S 5.687862 4.401526 2.479235 2.479267 0.000000 16 H 4.779138 2.486203 1.796590 3.741638 2.968799 17 H 5.915124 5.556040 3.741743 1.796577 2.969322 18 O 5.358727 4.447807 3.677979 3.677950 1.423932 19 O 7.034004 5.512377 2.737343 2.737402 1.425718 16 17 18 19 16 H 0.000000 17 H 4.931118 0.000000 18 O 3.604598 3.605055 0.000000 19 O 3.575263 3.575794 2.567558 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 0.656068 -0.729812 -0.645302 2 6 0 0.656179 0.730027 -0.645185 3 6 0 1.801826 1.413546 -0.058630 4 6 0 2.852948 0.723834 0.446568 5 6 0 2.852874 -0.724148 0.446365 6 6 0 1.801646 -1.413610 -0.058957 7 6 0 -0.485250 -1.412975 -0.990826 8 6 0 -0.484993 1.413430 -0.990612 9 1 0 1.784161 2.503294 -0.058680 10 1 0 3.719698 1.231568 0.868511 11 1 0 3.719616 -1.232088 0.868074 12 1 0 1.783883 -2.503357 -0.059333 13 1 0 -1.177557 -1.091998 -1.763392 14 1 0 -1.177502 1.092605 -1.763045 15 16 0 -1.810864 -0.000055 0.370429 16 1 0 -0.601726 -2.465334 -0.758354 17 1 0 -0.601286 2.465784 -0.758036 18 8 0 -1.422141 -0.000197 1.740275 19 8 0 -3.125765 0.000028 -0.180668 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053260 0.7010798 0.6545974 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 337.7094610101 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - chelotropic - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000345 0.000050 0.000045 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174322880E-02 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0001 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 -0.000010440 -0.000005319 -0.000002388 2 6 -0.000008183 -0.000001083 0.000007717 3 6 0.000002392 -0.000000611 0.000002155 4 6 -0.000000857 0.000002241 0.000000012 5 6 -0.000000274 -0.000001645 -0.000002111 6 6 0.000001709 -0.000000224 -0.000000048 7 6 0.000010099 0.000000830 -0.000004888 8 6 -0.000002314 0.000001596 -0.000008065 9 1 0.000000080 0.000000129 -0.000000184 10 1 0.000000732 0.000000225 -0.000001086 11 1 -0.000000320 -0.000000223 0.000000881 12 1 -0.000001218 -0.000000469 0.000002058 13 1 0.000001120 -0.000000182 0.000001050 14 1 0.000002051 0.000002016 -0.000001827 15 16 0.000005320 0.000006124 0.000007143 16 1 0.000000154 0.000000203 -0.000000268 17 1 -0.000001931 -0.000001607 0.000002135 18 8 0.000001895 -0.000001611 -0.000001257 19 8 -0.000000016 -0.000000391 -0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010440 RMS 0.000003393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012732 RMS 0.000002711 Search for a saddle point. Step number 8 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05989 0.00489 0.00644 0.00728 0.00815 Eigenvalues --- 0.01027 0.01117 0.01544 0.01696 0.01929 Eigenvalues --- 0.02111 0.02176 0.02247 0.02312 0.02734 Eigenvalues --- 0.02822 0.03021 0.03036 0.03157 0.03808 Eigenvalues --- 0.04005 0.07150 0.07902 0.09237 0.10404 Eigenvalues --- 0.10662 0.10928 0.11070 0.11105 0.13660 Eigenvalues --- 0.14688 0.14780 0.16159 0.23330 0.24853 Eigenvalues --- 0.25957 0.26193 0.27137 0.27434 0.27623 Eigenvalues --- 0.27960 0.30744 0.37999 0.38681 0.41883 Eigenvalues --- 0.50349 0.53222 0.62915 0.65373 0.66799 Eigenvalues --- 0.71805 Eigenvectors required to have negative eigenvalues: R14 D19 A27 D9 D21 1 0.46163 0.35461 0.30986 -0.30735 0.28582 R19 D12 D41 D10 A28 1 0.27087 -0.24185 -0.22475 -0.13306 -0.11256 RFO step: Lambda0=6.596199975D-11 Lambda=-1.26587920D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014218 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00001 0.00001 2.75870 R2 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R3 2.59705 -0.00001 0.00000 -0.00003 -0.00003 2.59703 R4 2.75392 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59700 0.00000 0.00000 0.00002 0.00002 2.59702 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R14 4.47455 0.00000 0.00000 0.00029 0.00029 4.47484 R15 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.68508 0.00000 0.00000 0.00023 0.00023 4.68531 R19 4.68514 0.00000 0.00000 0.00004 0.00004 4.68517 R20 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 R21 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 A1 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05910 A2 2.09114 0.00000 0.00000 0.00001 0.00001 2.09115 A3 2.11851 0.00000 0.00000 -0.00001 -0.00001 2.11850 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 A5 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09116 A6 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16687 0.00000 0.00000 0.00002 0.00002 2.16690 A20 1.59457 -0.00001 0.00000 -0.00019 -0.00019 1.59438 A21 2.11519 0.00000 0.00000 0.00001 0.00001 2.11520 A22 1.95091 0.00000 0.00000 0.00001 0.00001 1.95093 A23 1.97779 0.00000 0.00000 0.00008 0.00008 1.97787 A24 2.16692 0.00000 0.00000 0.00001 0.00001 2.16693 A25 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11520 A26 1.95091 0.00000 0.00000 -0.00001 -0.00001 1.95090 A27 1.24613 -0.00001 0.00000 -0.00025 -0.00025 1.24588 A28 1.18667 0.00000 0.00000 -0.00001 -0.00001 1.18666 A29 1.98249 0.00000 0.00000 -0.00012 -0.00012 1.98237 A30 1.86936 0.00000 0.00000 0.00004 0.00004 1.86940 A31 0.91248 0.00000 0.00000 -0.00002 -0.00002 0.91246 A32 2.43135 0.00000 0.00000 -0.00015 -0.00015 2.43120 A33 1.47357 0.00000 0.00000 0.00008 0.00008 1.47365 A34 2.43126 0.00000 0.00000 0.00005 0.00005 2.43131 A35 1.47360 0.00000 0.00000 0.00002 0.00002 1.47362 A36 2.24418 0.00000 0.00000 0.00002 0.00002 2.24419 D1 -0.00008 0.00000 0.00000 0.00016 0.00016 0.00007 D2 -2.96246 0.00000 0.00000 0.00008 0.00008 -2.96238 D3 2.96236 0.00000 0.00000 0.00012 0.00012 2.96249 D4 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D5 -0.02524 0.00000 0.00000 -0.00016 -0.00016 -0.02540 D6 3.13355 0.00000 0.00000 -0.00021 -0.00021 3.13334 D7 -2.98473 0.00000 0.00000 -0.00013 -0.00013 -2.98486 D8 0.17406 0.00000 0.00000 -0.00018 -0.00018 0.17388 D9 0.64307 0.00000 0.00000 -0.00016 -0.00016 0.64291 D10 -0.79321 0.00000 0.00000 -0.00002 -0.00002 -0.79322 D11 -2.86155 0.00000 0.00000 0.00001 0.00001 -2.86153 D12 -2.68391 0.00000 0.00000 -0.00019 -0.00019 -2.68411 D13 2.16299 0.00000 0.00000 -0.00005 -0.00005 2.16294 D14 0.09465 0.00000 0.00000 -0.00002 -0.00002 0.09463 D15 0.02533 0.00000 0.00000 -0.00003 -0.00003 0.02530 D16 -3.13338 0.00000 0.00000 -0.00009 -0.00009 -3.13347 D17 2.98476 0.00000 0.00000 0.00004 0.00004 2.98480 D18 -0.17395 0.00000 0.00000 -0.00002 -0.00002 -0.17397 D19 -0.64277 0.00000 0.00000 -0.00014 -0.00014 -0.64291 D20 2.86162 0.00000 0.00000 -0.00011 -0.00011 2.86151 D21 2.68427 0.00000 0.00000 -0.00021 -0.00021 2.68406 D22 -0.09452 0.00000 0.00000 -0.00018 -0.00018 -0.09470 D23 -0.02592 0.00000 0.00000 -0.00010 -0.00010 -0.02601 D24 3.12076 0.00000 0.00000 -0.00010 -0.00010 3.12066 D25 3.13353 0.00000 0.00000 -0.00004 -0.00004 3.13350 D26 -0.00298 0.00000 0.00000 -0.00004 -0.00004 -0.00302 D27 -0.00007 0.00000 0.00000 0.00010 0.00010 0.00003 D28 -3.13680 0.00000 0.00000 0.00015 0.00015 -3.13666 D29 3.13663 0.00000 0.00000 0.00010 0.00010 3.13673 D30 -0.00010 0.00000 0.00000 0.00015 0.00015 0.00004 D31 0.02597 0.00000 0.00000 0.00003 0.00003 0.02600 D32 -3.13356 0.00000 0.00000 0.00009 0.00009 -3.13347 D33 -3.12067 0.00000 0.00000 -0.00002 -0.00002 -3.12068 D34 0.00299 0.00000 0.00000 0.00004 0.00004 0.00303 D35 1.34670 0.00001 0.00000 0.00011 0.00011 1.34680 D36 -1.02186 0.00000 0.00000 0.00003 0.00003 -1.02183 D37 2.68139 0.00000 0.00000 0.00011 0.00011 2.68150 D38 -2.75385 0.00000 0.00000 0.00004 0.00004 -2.75381 D39 1.16077 0.00000 0.00000 -0.00003 -0.00003 1.16074 D40 -1.41916 0.00000 0.00000 0.00004 0.00004 -1.41911 D41 1.51437 0.00000 0.00000 0.00012 0.00012 1.51450 D42 -1.96026 0.00000 0.00000 0.00010 0.00010 -1.96017 D43 -1.69479 0.00000 0.00000 -0.00009 -0.00009 -1.69488 D44 -2.10901 0.00000 0.00000 -0.00005 -0.00005 -2.10906 D45 0.06917 0.00000 0.00000 -0.00031 -0.00031 0.06886 D46 2.65128 0.00000 0.00000 -0.00013 -0.00013 2.65115 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000696 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-6.296412D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3678 -DE/DX = 0.0 ! ! R15 R(7,16) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,17) 1.084 -DE/DX = 0.0 ! ! R18 R(13,15) 2.4792 -DE/DX = 0.0 ! ! R19 R(14,15) 2.4793 -DE/DX = 0.0 ! ! R20 R(15,18) 1.4239 -DE/DX = 0.0 ! ! R21 R(15,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9778 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8137 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3818 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9772 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8149 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3807 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4124 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5941 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7818 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1427 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4374 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1526 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.362 -DE/DX = 0.0 ! ! A21 A(1,7,16) 121.1915 -DE/DX = 0.0 ! ! A22 A(13,7,16) 111.7791 -DE/DX = 0.0 ! ! A23 A(15,7,16) 113.3189 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1553 -DE/DX = 0.0 ! ! A25 A(2,8,17) 121.1927 -DE/DX = 0.0 ! ! A26 A(14,8,17) 111.779 -DE/DX = 0.0 ! ! A27 A(8,14,15) 71.3977 -DE/DX = 0.0 ! ! A28 A(7,15,14) 67.9912 -DE/DX = 0.0 ! ! A29 A(7,15,18) 113.5886 -DE/DX = 0.0 ! ! A30 A(7,15,19) 107.1062 -DE/DX = 0.0 ! ! A31 A(13,15,14) 52.2814 -DE/DX = 0.0 ! ! A32 A(13,15,18) 139.3063 -DE/DX = 0.0 ! ! A33 A(13,15,19) 84.4295 -DE/DX = 0.0 ! ! A34 A(14,15,18) 139.3009 -DE/DX = 0.0 ! ! A35 A(14,15,19) 84.4309 -DE/DX = 0.0 ! ! A36 A(18,15,19) 128.5818 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0047 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7366 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7308 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4463 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5393 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0124 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9732 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8453 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4475 -DE/DX = 0.0 ! ! D11 D(2,1,7,16) -163.9546 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7769 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9303 -DE/DX = 0.0 ! ! D14 D(6,1,7,16) 5.4232 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4515 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5294 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0143 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9667 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8282 -DE/DX = 0.0 ! ! D20 D(1,2,8,17) 163.9588 -DE/DX = 0.0 ! ! D21 D(3,2,8,14) 153.7976 -DE/DX = 0.0 ! ! D22 D(3,2,8,17) -5.4153 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -1.4848 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 178.8064 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 179.5383 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) -0.1705 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.0039 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) -179.7256 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) 179.7157 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) -0.006 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.4882 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -179.5398 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -178.801 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 0.1711 -DE/DX = 0.0 ! ! D35 D(1,7,15,14) 77.16 -DE/DX = 0.0 ! ! D36 D(1,7,15,18) -58.5485 -DE/DX = 0.0 ! ! D37 D(1,7,15,19) 153.6323 -DE/DX = 0.0 ! ! D38 D(16,7,15,14) -157.784 -DE/DX = 0.0 ! ! D39 D(16,7,15,18) 66.5074 -DE/DX = 0.0 ! ! D40 D(16,7,15,19) -81.3118 -DE/DX = 0.0 ! ! D41 D(2,8,14,15) 86.7673 -DE/DX = 0.0 ! ! D42 D(17,8,14,15) -112.3149 -DE/DX = 0.0 ! ! D43 D(8,14,15,7) -97.1041 -DE/DX = 0.0 ! ! D44 D(8,14,15,13) -120.8373 -DE/DX = 0.0 ! ! D45 D(8,14,15,18) 3.9631 -DE/DX = 0.0 ! ! D46 D(8,14,15,19) 151.9074 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.648189 -0.183412 -0.004314 2 6 0 -2.585618 1.249721 0.266515 3 6 0 -1.420631 1.760927 0.977307 4 6 0 -0.407617 0.943283 1.352869 5 6 0 -0.469642 -0.478194 1.084154 6 6 0 -1.541771 -1.014491 0.452715 7 6 0 -3.812424 -0.739043 -0.478166 8 6 0 -3.691238 2.035654 0.046177 9 1 0 -1.391650 2.831559 1.179223 10 1 0 0.473688 1.324860 1.867442 11 1 0 0.368201 -1.093685 1.410150 12 1 0 -1.606137 -2.083455 0.250142 13 1 0 -4.478789 -0.250018 -1.182428 14 1 0 -4.385267 1.894591 -0.776973 15 16 0 -5.096481 0.455662 1.112584 16 1 0 -3.977267 -1.809950 -0.445661 17 1 0 -3.765845 3.030966 0.469084 18 8 0 -4.728549 0.184735 2.461216 19 8 0 -6.401827 0.616589 0.562269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459840 0.000000 3 C 2.500186 1.457310 0.000000 4 C 2.851587 2.453111 1.354911 0.000000 5 C 2.453105 2.851592 2.435048 1.447982 0.000000 6 C 1.457302 2.500188 2.827157 2.435048 1.354913 7 C 1.374302 2.452506 3.753522 4.216114 3.699064 8 C 2.452499 1.374276 2.469439 3.699037 4.216100 9 H 3.474147 2.181928 1.089891 2.136365 3.437092 10 H 3.940110 3.453688 2.137975 1.089534 2.180462 11 H 3.453681 3.940114 3.396481 2.180462 1.089534 12 H 2.181922 3.474149 3.916944 3.437092 2.136366 13 H 2.177955 2.816514 4.249787 4.942281 4.611151 14 H 2.816475 2.177948 3.447380 4.611172 4.942268 15 S 2.765865 2.766007 3.903061 4.720271 4.720226 16 H 2.146360 3.435909 4.616534 4.853597 4.051832 17 H 3.435911 2.146347 2.715017 4.051813 4.853604 18 O 3.246886 3.247008 3.953314 4.524851 4.524828 19 O 3.879538 3.879662 5.127775 6.054942 6.054893 6 7 8 9 10 6 C 0.000000 7 C 2.469469 0.000000 8 C 3.753513 2.826405 0.000000 9 H 3.916944 4.621287 2.684281 0.000000 10 H 3.396481 5.303991 4.600960 2.494649 0.000000 11 H 2.137977 4.600992 5.303982 4.307893 2.463656 12 H 1.089891 2.684321 4.621288 5.006651 4.307892 13 H 3.447345 1.085897 2.711827 4.960237 6.025693 14 H 4.249748 2.711727 1.085887 3.696804 5.561201 15 S 3.902915 2.367829 2.368186 4.401716 5.687890 16 H 2.715046 1.084007 3.887465 5.556012 5.915106 17 H 4.616546 3.887470 1.084004 2.486134 4.779105 18 O 3.953198 3.214439 3.214705 4.447930 5.358705 19 O 5.127628 3.102459 3.102804 5.512586 7.034047 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561164 3.696739 0.000000 14 H 6.025675 4.960179 2.184602 0.000000 15 S 5.687862 4.401526 2.479235 2.479267 0.000000 16 H 4.779138 2.486203 1.796590 3.741638 2.968799 17 H 5.915124 5.556040 3.741743 1.796577 2.969322 18 O 5.358727 4.447807 3.677979 3.677950 1.423932 19 O 7.034004 5.512377 2.737343 2.737402 1.425718 16 17 18 19 16 H 0.000000 17 H 4.931118 0.000000 18 O 3.604598 3.605055 0.000000 19 O 3.575263 3.575794 2.567558 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 0.656068 -0.729812 -0.645302 2 6 0 0.656179 0.730027 -0.645185 3 6 0 1.801826 1.413546 -0.058630 4 6 0 2.852948 0.723834 0.446568 5 6 0 2.852874 -0.724148 0.446365 6 6 0 1.801646 -1.413610 -0.058957 7 6 0 -0.485250 -1.412975 -0.990826 8 6 0 -0.484993 1.413430 -0.990612 9 1 0 1.784161 2.503294 -0.058680 10 1 0 3.719698 1.231568 0.868511 11 1 0 3.719616 -1.232088 0.868074 12 1 0 1.783883 -2.503357 -0.059333 13 1 0 -1.177557 -1.091998 -1.763392 14 1 0 -1.177502 1.092605 -1.763045 15 16 0 -1.810864 -0.000055 0.370429 16 1 0 -0.601726 -2.465334 -0.758354 17 1 0 -0.601286 2.465784 -0.758036 18 8 0 -1.422141 -0.000197 1.740275 19 8 0 -3.125765 0.000028 -0.180668 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053260 0.7010798 0.6545974 ********************************************************************** 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 -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948807 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948772 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172174 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125513 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125515 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172169 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412647 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412644 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844513 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824290 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824299 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659572 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834116 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834115 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643910 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.672884 Mulliken charges: 1 1 C 0.051193 2 C 0.051228 3 C -0.172174 4 C -0.125513 5 C -0.125515 6 C -0.172169 7 C -0.412647 8 C -0.412644 9 H 0.155487 10 H 0.150227 11 H 0.150227 12 H 0.155485 13 H 0.175710 14 H 0.175701 15 S 1.340428 16 H 0.165884 17 H 0.165885 18 O -0.643910 19 O -0.672884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051193 2 C 0.051228 3 C -0.016687 4 C 0.024714 5 C 0.024712 6 C -0.016683 7 C -0.071052 8 C -0.071058 15 S 1.340428 18 O -0.643910 19 O -0.672884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2228 Y= 0.0000 Z= -1.9526 Tot= 3.7682 N-N= 3.377094610101D+02 E-N=-6.035178398154D+02 KE=-3.434119981510D+01 1|1| IMPERIAL COLLEGE-CHWS-122|FTS|RPM6|ZDO|C8H8O2S1|JED15|13-Dec-2017 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-2.6481890014,-0.183411572,-0.004313901 4|C,-2.585618096,1.2497210067,0.2665152822|C,-1.420631063,1.7609269547 ,0.9773069319|C,-0.4076173275,0.9432834034,1.3528690559|C,-0.469641839 6,-0.4781939379,1.084153583|C,-1.5417706147,-1.0144905449,0.4527146383 |C,-3.8124235244,-0.739043493,-0.4781663942|C,-3.6912375219,2.03565355 8,0.046177069|H,-1.3916496139,2.8315590232,1.1792234264|H,0.4736878257 ,1.3248596125,1.8674417555|H,0.3682011555,-1.0936849654,1.4101496458|H ,-1.6061365812,-2.0834547845,0.2501421002|H,-4.4787892796,-0.250018427 6,-1.1824276502|H,-4.3852668381,1.894590596,-0.7769727558|S,-5.0964810 57,0.4556624342,1.1125842326|H,-3.9772667088,-1.8099500599,-0.44566120 64|H,-3.7658449001,3.030966167,0.4690839441|O,-4.7285488984,0.18473464 19,2.4612159121|O,-6.4018266756,0.6165886075,0.5622693307||Version=EM6 4W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=6.544e-009|RMSF=3.393e-006|D ipole=1.2780762,0.0852917,-0.7463823|PG=C01 [X(C8H8O2S1)]||@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 16:16:23 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - chelotropic - pm6 TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6481890014,-0.183411572,-0.0043139014 C,0,-2.585618096,1.2497210067,0.2665152822 C,0,-1.420631063,1.7609269547,0.9773069319 C,0,-0.4076173275,0.9432834034,1.3528690559 C,0,-0.4696418396,-0.4781939379,1.084153583 C,0,-1.5417706147,-1.0144905449,0.4527146383 C,0,-3.8124235244,-0.739043493,-0.4781663942 C,0,-3.6912375219,2.035653558,0.046177069 H,0,-1.3916496139,2.8315590232,1.1792234264 H,0,0.4736878257,1.3248596125,1.8674417555 H,0,0.3682011555,-1.0936849654,1.4101496458 H,0,-1.6061365812,-2.0834547845,0.2501421002 H,0,-4.4787892796,-0.2500184276,-1.1824276502 H,0,-4.3852668381,1.894590596,-0.7769727558 S,0,-5.096481057,0.4556624342,1.1125842326 H,0,-3.9772667088,-1.8099500599,-0.4456612064 H,0,-3.7658449001,3.030966167,0.4690839441 O,0,-4.7285488984,0.1847346419,2.4612159121 O,0,-6.4018266756,0.6165886075,0.5622693307 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3678 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,17) 1.084 calculate D2E/DX2 analytically ! ! R18 R(13,15) 2.4792 calculate D2E/DX2 analytically ! ! R19 R(14,15) 2.4793 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.4239 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9778 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8137 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3818 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9772 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8149 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3807 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4124 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1426 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5941 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7818 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4123 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1427 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4374 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1526 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.362 calculate D2E/DX2 analytically ! ! A21 A(1,7,16) 121.1915 calculate D2E/DX2 analytically ! ! A22 A(13,7,16) 111.7791 calculate D2E/DX2 analytically ! ! A23 A(15,7,16) 113.3189 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1553 calculate D2E/DX2 analytically ! ! A25 A(2,8,17) 121.1927 calculate D2E/DX2 analytically ! ! A26 A(14,8,17) 111.779 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 71.3977 calculate D2E/DX2 analytically ! ! A28 A(7,15,14) 67.9912 calculate D2E/DX2 analytically ! ! A29 A(7,15,18) 113.5886 calculate D2E/DX2 analytically ! ! A30 A(7,15,19) 107.1062 calculate D2E/DX2 analytically ! ! A31 A(13,15,14) 52.2814 calculate D2E/DX2 analytically ! ! A32 A(13,15,18) 139.3063 calculate D2E/DX2 analytically ! ! A33 A(13,15,19) 84.4295 calculate D2E/DX2 analytically ! ! A34 A(14,15,18) 139.3009 calculate D2E/DX2 analytically ! ! A35 A(14,15,19) 84.4309 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 128.5818 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0047 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7366 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7308 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0011 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4463 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5393 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0124 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9732 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8453 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4475 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,16) -163.9546 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7769 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9303 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,16) 5.4232 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4515 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5294 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0143 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9667 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8282 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,17) 163.9588 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,14) 153.7976 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,17) -5.4153 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -1.4848 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 178.8064 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 179.5383 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,10) -0.1705 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.0039 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,11) -179.7256 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) 179.7157 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) -0.006 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.4882 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -179.5398 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -178.801 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 0.1711 calculate D2E/DX2 analytically ! ! D35 D(1,7,15,14) 77.16 calculate D2E/DX2 analytically ! ! D36 D(1,7,15,18) -58.5485 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,19) 153.6323 calculate D2E/DX2 analytically ! ! D38 D(16,7,15,14) -157.784 calculate D2E/DX2 analytically ! ! D39 D(16,7,15,18) 66.5074 calculate D2E/DX2 analytically ! ! D40 D(16,7,15,19) -81.3118 calculate D2E/DX2 analytically ! ! D41 D(2,8,14,15) 86.7673 calculate D2E/DX2 analytically ! ! D42 D(17,8,14,15) -112.3149 calculate D2E/DX2 analytically ! ! D43 D(8,14,15,7) -97.1041 calculate D2E/DX2 analytically ! ! D44 D(8,14,15,13) -120.8373 calculate D2E/DX2 analytically ! ! D45 D(8,14,15,18) 3.9631 calculate D2E/DX2 analytically ! ! D46 D(8,14,15,19) 151.9074 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.648189 -0.183412 -0.004314 2 6 0 -2.585618 1.249721 0.266515 3 6 0 -1.420631 1.760927 0.977307 4 6 0 -0.407617 0.943283 1.352869 5 6 0 -0.469642 -0.478194 1.084154 6 6 0 -1.541771 -1.014491 0.452715 7 6 0 -3.812424 -0.739043 -0.478166 8 6 0 -3.691238 2.035654 0.046177 9 1 0 -1.391650 2.831559 1.179223 10 1 0 0.473688 1.324860 1.867442 11 1 0 0.368201 -1.093685 1.410150 12 1 0 -1.606137 -2.083455 0.250142 13 1 0 -4.478789 -0.250018 -1.182428 14 1 0 -4.385267 1.894591 -0.776973 15 16 0 -5.096481 0.455662 1.112584 16 1 0 -3.977267 -1.809950 -0.445661 17 1 0 -3.765845 3.030966 0.469084 18 8 0 -4.728549 0.184735 2.461216 19 8 0 -6.401827 0.616589 0.562269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459840 0.000000 3 C 2.500186 1.457310 0.000000 4 C 2.851587 2.453111 1.354911 0.000000 5 C 2.453105 2.851592 2.435048 1.447982 0.000000 6 C 1.457302 2.500188 2.827157 2.435048 1.354913 7 C 1.374302 2.452506 3.753522 4.216114 3.699064 8 C 2.452499 1.374276 2.469439 3.699037 4.216100 9 H 3.474147 2.181928 1.089891 2.136365 3.437092 10 H 3.940110 3.453688 2.137975 1.089534 2.180462 11 H 3.453681 3.940114 3.396481 2.180462 1.089534 12 H 2.181922 3.474149 3.916944 3.437092 2.136366 13 H 2.177955 2.816514 4.249787 4.942281 4.611151 14 H 2.816475 2.177948 3.447380 4.611172 4.942268 15 S 2.765865 2.766007 3.903061 4.720271 4.720226 16 H 2.146360 3.435909 4.616534 4.853597 4.051832 17 H 3.435911 2.146347 2.715017 4.051813 4.853604 18 O 3.246886 3.247008 3.953314 4.524851 4.524828 19 O 3.879538 3.879662 5.127775 6.054942 6.054893 6 7 8 9 10 6 C 0.000000 7 C 2.469469 0.000000 8 C 3.753513 2.826405 0.000000 9 H 3.916944 4.621287 2.684281 0.000000 10 H 3.396481 5.303991 4.600960 2.494649 0.000000 11 H 2.137977 4.600992 5.303982 4.307893 2.463656 12 H 1.089891 2.684321 4.621288 5.006651 4.307892 13 H 3.447345 1.085897 2.711827 4.960237 6.025693 14 H 4.249748 2.711727 1.085887 3.696804 5.561201 15 S 3.902915 2.367829 2.368186 4.401716 5.687890 16 H 2.715046 1.084007 3.887465 5.556012 5.915106 17 H 4.616546 3.887470 1.084004 2.486134 4.779105 18 O 3.953198 3.214439 3.214705 4.447930 5.358705 19 O 5.127628 3.102459 3.102804 5.512586 7.034047 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561164 3.696739 0.000000 14 H 6.025675 4.960179 2.184602 0.000000 15 S 5.687862 4.401526 2.479235 2.479267 0.000000 16 H 4.779138 2.486203 1.796590 3.741638 2.968799 17 H 5.915124 5.556040 3.741743 1.796577 2.969322 18 O 5.358727 4.447807 3.677979 3.677950 1.423932 19 O 7.034004 5.512377 2.737343 2.737402 1.425718 16 17 18 19 16 H 0.000000 17 H 4.931118 0.000000 18 O 3.604598 3.605055 0.000000 19 O 3.575263 3.575794 2.567558 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 0.656068 -0.729812 -0.645302 2 6 0 0.656179 0.730027 -0.645185 3 6 0 1.801826 1.413546 -0.058630 4 6 0 2.852948 0.723834 0.446568 5 6 0 2.852874 -0.724148 0.446365 6 6 0 1.801646 -1.413610 -0.058957 7 6 0 -0.485250 -1.412975 -0.990826 8 6 0 -0.484993 1.413430 -0.990612 9 1 0 1.784161 2.503294 -0.058680 10 1 0 3.719698 1.231568 0.868511 11 1 0 3.719616 -1.232088 0.868074 12 1 0 1.783883 -2.503357 -0.059333 13 1 0 -1.177557 -1.091998 -1.763392 14 1 0 -1.177502 1.092605 -1.763045 15 16 0 -1.810864 -0.000055 0.370429 16 1 0 -0.601726 -2.465334 -0.758354 17 1 0 -0.601286 2.465784 -0.758036 18 8 0 -1.422141 -0.000197 1.740275 19 8 0 -3.125765 0.000028 -0.180668 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053260 0.7010798 0.6545974 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 337.7094610101 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - chelotropic - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174322544E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.35D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.55D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.55D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.14D-08 Max=3.36D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.62D-09 Max=4.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948807 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948772 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172174 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125513 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125515 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172169 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412647 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412644 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844513 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824290 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824299 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659572 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834116 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834115 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643910 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.672884 Mulliken charges: 1 1 C 0.051193 2 C 0.051228 3 C -0.172174 4 C -0.125513 5 C -0.125515 6 C -0.172169 7 C -0.412647 8 C -0.412644 9 H 0.155487 10 H 0.150227 11 H 0.150227 12 H 0.155485 13 H 0.175710 14 H 0.175701 15 S 1.340428 16 H 0.165884 17 H 0.165885 18 O -0.643910 19 O -0.672884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051193 2 C 0.051228 3 C -0.016687 4 C 0.024714 5 C 0.024712 6 C -0.016683 7 C -0.071052 8 C -0.071058 15 S 1.340428 18 O -0.643910 19 O -0.672884 APT charges: 1 1 C -0.082069 2 C -0.081895 3 C -0.166470 4 C -0.161549 5 C -0.161590 6 C -0.166447 7 C -0.264663 8 C -0.264696 9 H 0.179010 10 H 0.190461 11 H 0.190468 12 H 0.179002 13 H 0.123268 14 H 0.123248 15 S 1.671611 16 H 0.220278 17 H 0.220277 18 O -0.792436 19 O -0.955866 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082069 2 C -0.081895 3 C 0.012539 4 C 0.028911 5 C 0.028877 6 C 0.012554 7 C 0.078883 8 C 0.078829 15 S 1.671611 18 O -0.792436 19 O -0.955866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2228 Y= 0.0000 Z= -1.9526 Tot= 3.7682 N-N= 3.377094610101D+02 E-N=-6.035178398351D+02 KE=-3.434119981554D+01 Exact polarizability: 160.787 0.007 107.372 19.754 -0.004 61.762 Approx polarizability: 131.069 -0.004 83.335 27.277 -0.001 56.608 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 --- -486.6725 -1.5843 -1.3172 -0.0181 0.1436 0.8863 Low frequencies --- 2.0255 73.6290 77.7250 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2222353 77.6663013 29.4608346 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 -- -486.6725 73.6290 77.7250 Red. masses -- 5.9709 7.6309 6.2037 Frc consts -- 0.8332 0.0244 0.0221 IR Inten -- 10.2042 3.4698 1.5974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.06 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.09 0.00 0.00 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.08 0.00 -0.01 0.20 -0.05 -0.39 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.04 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 17 1 0.27 0.20 -0.38 -0.05 -0.01 -0.17 -0.10 -0.08 0.10 18 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 19 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 4 5 6 A A A Frequencies -- 97.9752 149.9282 165.3691 Red. masses -- 6.5298 10.1524 4.0962 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4804 4.9924 16.4975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 0.05 0.10 -0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 0.15 0.01 -0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 0.08 -0.08 -0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 -0.08 -0.08 0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 -0.15 0.01 0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 -0.09 0.18 -0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 0.09 0.18 0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 0.28 0.01 -0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 0.16 -0.14 -0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 -0.16 -0.14 0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 -0.28 0.01 0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 -0.01 0.22 -0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 0.01 0.22 0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 16 0.00 -0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 1 -0.17 0.18 -0.07 0.06 0.00 0.03 -0.14 0.08 0.40 17 1 0.17 0.18 0.07 0.06 0.00 0.03 0.14 0.08 -0.40 18 8 0.00 0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 19 8 0.00 -0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 7 8 9 A A A Frequencies -- 227.6254 241.4383 287.6639 Red. masses -- 5.2893 13.2171 3.8460 Frc consts -- 0.1615 0.4539 0.1875 IR Inten -- 5.2493 83.8364 24.9276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 8 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.37 0.09 -0.04 0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 14 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 17 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 18 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 19 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 10 11 12 A A A Frequencies -- 366.2171 410.2133 442.5219 Red. masses -- 3.6334 2.5420 2.6366 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4984 0.5066 0.9939 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 17 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 18 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2683 486.3365 558.3629 Red. masses -- 2.9830 4.8319 6.7789 Frc consts -- 0.3547 0.6734 1.2452 IR Inten -- 47.0996 0.3614 1.1518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.01 -0.01 -0.05 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 17 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 18 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 708.2448 729.4558 741.3465 Red. masses -- 3.1357 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0287 3.3476 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 0.01 0.01 0.00 -0.02 2 6 0.12 0.03 -0.26 0.00 0.00 0.01 -0.01 0.00 0.02 3 6 0.00 0.02 0.04 -0.02 -0.01 0.02 0.01 0.00 0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 0.02 0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 -0.02 0.01 0.00 6 6 0.00 0.02 -0.04 -0.02 0.01 0.02 -0.01 0.00 -0.01 7 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 0.02 -0.01 -0.04 8 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 -0.02 -0.01 0.04 9 1 -0.20 0.01 0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 10 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 0.02 -0.01 0.01 11 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 -0.02 -0.01 -0.01 12 1 0.20 0.01 -0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 13 1 0.16 0.06 -0.12 0.27 -0.15 -0.31 0.28 -0.17 -0.34 14 1 -0.16 0.06 0.12 0.27 0.15 -0.32 -0.28 -0.17 0.34 15 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 16 1 -0.02 -0.06 -0.17 -0.18 0.10 0.38 -0.22 0.13 0.45 17 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 0.22 0.13 -0.45 18 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0199 820.6264 859.5372 Red. masses -- 1.2593 5.6162 2.7382 Frc consts -- 0.4905 2.2283 1.1919 IR Inten -- 73.9852 2.3841 6.3427 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 0.03 0.13 0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 0.03 -0.13 0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 -0.09 -0.14 -0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 -0.05 -0.03 -0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 -0.05 0.03 -0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 -0.09 0.14 -0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 0.10 0.10 0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 0.10 -0.10 0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 -0.20 -0.14 -0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 -0.14 0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 -0.14 -0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 -0.20 0.14 -0.09 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 0.13 -0.14 -0.07 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 0.13 0.14 -0.07 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 16 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 0.53 0.03 -0.04 17 1 0.13 0.02 -0.11 -0.06 0.03 0.09 0.53 -0.03 -0.04 18 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 894.3092 944.5289 955.8804 Red. masses -- 1.4650 1.5137 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1303 5.6587 7.1875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 -0.04 0.02 0.05 2 6 0.03 0.00 -0.06 0.02 0.01 -0.01 0.04 0.02 -0.05 3 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 -0.04 -0.09 0.00 4 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 -0.02 0.02 0.03 5 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 0.02 0.02 -0.03 6 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 0.04 -0.09 0.00 7 6 0.01 -0.03 0.01 0.05 -0.07 0.07 -0.04 0.07 -0.07 8 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 0.04 0.07 0.07 9 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 -0.05 -0.08 -0.11 10 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 0.03 0.14 -0.20 11 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 -0.03 0.14 0.20 12 1 -0.27 0.03 0.48 -0.13 0.06 0.15 0.05 -0.08 0.11 13 1 0.14 0.08 -0.08 0.30 0.39 -0.01 -0.30 -0.39 0.01 14 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 0.30 -0.39 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 0.33 0.06 0.21 17 1 0.11 -0.02 0.06 -0.31 0.05 -0.20 -0.33 0.06 -0.21 18 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6670 976.2071 985.6473 Red. masses -- 1.6688 2.9043 1.6946 Frc consts -- 0.8999 1.6307 0.9700 IR Inten -- 21.3289 194.9275 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 0.03 0.02 -0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 -0.04 0.00 0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 0.19 0.01 -0.30 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 -0.08 0.01 0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 -0.15 -0.01 0.33 13 1 0.04 -0.21 -0.16 0.25 0.06 -0.17 -0.02 -0.07 -0.03 14 1 0.03 0.21 -0.16 0.25 -0.06 -0.17 0.02 -0.07 0.03 15 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 16 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 0.06 0.00 0.02 17 1 0.18 0.05 -0.07 0.02 0.15 -0.39 -0.06 0.00 -0.02 18 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 19 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1454 1049.1413 1103.5177 Red. masses -- 1.7311 1.1965 1.8017 Frc consts -- 1.0719 0.7760 1.2927 IR Inten -- 38.3915 2.1931 3.3071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 0.03 -0.01 0.04 -0.01 2 6 -0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 -0.04 -0.01 3 6 -0.01 -0.03 -0.02 0.00 0.01 0.01 -0.02 0.06 -0.01 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.15 0.03 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 -0.15 0.03 6 6 -0.01 0.03 -0.02 0.00 0.01 -0.01 -0.02 -0.06 -0.01 7 6 0.07 0.02 -0.04 0.06 -0.02 -0.06 0.00 -0.01 0.01 8 6 0.07 -0.02 -0.04 -0.06 -0.02 0.06 0.00 0.01 0.01 9 1 -0.09 -0.03 0.05 0.03 0.01 -0.01 -0.53 0.06 -0.27 10 1 -0.02 0.05 -0.03 0.01 -0.03 0.02 -0.02 0.31 -0.01 11 1 -0.02 -0.05 -0.03 -0.01 -0.03 -0.02 -0.02 -0.31 -0.01 12 1 -0.09 0.03 0.05 -0.03 0.01 0.01 -0.53 -0.06 -0.27 13 1 -0.30 0.19 0.35 -0.32 0.22 0.38 0.05 0.03 -0.02 14 1 -0.30 -0.19 0.35 0.32 0.22 -0.38 0.05 -0.03 -0.02 15 16 0.06 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 -0.25 0.15 0.35 -0.29 0.11 0.31 -0.04 -0.01 -0.03 17 1 -0.25 -0.15 0.36 0.29 0.11 -0.31 -0.04 0.01 -0.03 18 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0157 1193.3605 1223.1918 Red. masses -- 1.3488 1.0583 17.7462 Frc consts -- 1.0786 0.8880 15.6439 IR Inten -- 11.2433 1.5604 220.8476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.05 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 17 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 34 35 36 A A A Frequencies -- 1268.8134 1304.7040 1314.1179 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4133 56.0271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 0.02 0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 -0.02 0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 -0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 -0.02 0.00 0.18 0.02 0.09 10 1 -0.05 0.07 -0.02 0.10 -0.20 0.05 0.05 -0.03 0.02 11 1 0.05 0.07 0.02 -0.10 -0.20 -0.05 0.05 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 -0.02 0.00 0.18 -0.02 0.09 13 1 0.05 0.12 0.00 -0.15 -0.39 -0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 0.15 -0.39 0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 -0.07 -0.01 0.00 -0.43 -0.01 -0.28 0.38 0.01 0.26 17 1 0.07 -0.01 0.00 0.43 -0.01 0.28 0.38 -0.01 0.26 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7699 1381.9453 1449.3289 Red. masses -- 2.0054 1.9509 6.6479 Frc consts -- 2.1686 2.1952 8.2275 IR Inten -- 0.1100 1.9053 28.9096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 17 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.3969 1640.6041 1652.0028 Red. masses -- 7.0141 9.5786 9.8629 Frc consts -- 9.7044 15.1901 15.8589 IR Inten -- 73.3559 3.5672 2.3326 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.08 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.09 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 17 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.07 -0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2791 2698.7175 2702.1193 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8926 4.6943 4.7116 IR Inten -- 0.4874 17.2282 90.0571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 8 6 0.01 -0.02 0.01 0.03 0.04 0.04 0.03 0.04 0.04 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 0.03 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 13 1 -0.01 0.00 0.02 0.39 -0.15 0.43 -0.38 0.14 -0.41 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 -0.38 -0.14 -0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 0.07 0.38 -0.07 17 1 -0.01 -0.02 0.00 0.07 -0.36 -0.07 0.07 -0.38 -0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0358 2748.4197 2753.7104 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4779 53.1437 58.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 17 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0086 2761.6552 2770.5819 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1940 249.4085 21.1001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 8 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 9 1 0.00 -0.15 0.00 -0.01 0.35 0.00 0.00 -0.20 0.00 10 1 -0.10 -0.06 -0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 11 1 0.10 -0.06 0.05 0.43 -0.25 0.21 -0.16 0.09 -0.08 12 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 13 1 -0.23 0.11 -0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 14 1 0.23 0.11 0.26 0.11 0.05 0.12 0.23 0.11 0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.07 -0.56 0.12 0.03 0.22 -0.05 0.06 0.52 -0.12 17 1 0.07 -0.55 -0.12 0.03 -0.23 -0.05 0.06 -0.52 -0.12 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.973962574.230852757.02454 X 0.99977 0.00000 0.02125 Y 0.00000 1.00000 0.00003 Z -0.02125 -0.00003 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00533 0.70108 0.65460 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.7 (Joules/Mol) 82.55395 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.83 140.96 215.71 237.93 (Kelvin) 327.50 347.38 413.88 526.90 590.20 636.69 646.40 699.73 803.36 1019.01 1049.52 1066.63 1169.75 1180.70 1236.68 1286.71 1358.96 1375.30 1376.43 1404.54 1418.12 1474.95 1509.48 1587.71 1676.20 1716.98 1759.90 1825.54 1877.18 1890.72 1949.21 1988.31 2085.26 2204.77 2360.46 2376.86 2488.04 3882.85 3887.74 3948.05 3954.36 3961.97 3972.47 3973.40 3986.24 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188614D-43 -43.724426 -100.679211 Total V=0 0.613715D+17 16.787967 38.655722 Vib (Bot) 0.243531D-57 -57.613445 -132.659860 Vib (Bot) 1 0.279970D+01 0.447111 1.029511 Vib (Bot) 2 0.265057D+01 0.423339 0.974773 Vib (Bot) 3 0.209550D+01 0.321288 0.739794 Vib (Bot) 4 0.135247D+01 0.131127 0.301931 Vib (Bot) 5 0.122046D+01 0.086524 0.199229 Vib (Bot) 6 0.866169D+00 -0.062397 -0.143675 Vib (Bot) 7 0.811603D+00 -0.090656 -0.208744 Vib (Bot) 8 0.665625D+00 -0.176771 -0.407029 Vib (Bot) 9 0.498414D+00 -0.302410 -0.696325 Vib (Bot) 10 0.431224D+00 -0.365297 -0.841127 Vib (Bot) 11 0.389865D+00 -0.409086 -0.941955 Vib (Bot) 12 0.381930D+00 -0.418016 -0.962517 Vib (Bot) 13 0.342017D+00 -0.465953 -1.072896 Vib (Bot) 14 0.278797D+00 -0.554711 -1.277270 Vib (V=0) 0.792405D+03 2.898947 6.675073 Vib (V=0) 1 0.334399D+01 0.524265 1.207166 Vib (V=0) 2 0.319731D+01 0.504785 1.162311 Vib (V=0) 3 0.265433D+01 0.423955 0.976192 Vib (V=0) 4 0.194193D+01 0.288234 0.663684 Vib (V=0) 5 0.181891D+01 0.259811 0.598238 Vib (V=0) 6 0.150012D+01 0.176127 0.405548 Vib (V=0) 7 0.145326D+01 0.162342 0.373807 Vib (V=0) 8 0.133250D+01 0.124667 0.287057 Vib (V=0) 9 0.120599D+01 0.081342 0.187297 Vib (V=0) 10 0.116027D+01 0.064558 0.148651 Vib (V=0) 11 0.113403D+01 0.054625 0.125778 Vib (V=0) 12 0.112918D+01 0.052764 0.121494 Vib (V=0) 13 0.110579D+01 0.043671 0.100555 Vib (V=0) 14 0.107248D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904702D+06 5.956505 13.715361 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010439 -0.000005319 -0.000002388 2 6 -0.000008183 -0.000001084 0.000007715 3 6 0.000002394 -0.000000611 0.000002156 4 6 -0.000000856 0.000002242 0.000000010 5 6 -0.000000274 -0.000001645 -0.000002112 6 6 0.000001708 -0.000000224 -0.000000047 7 6 0.000010098 0.000000830 -0.000004888 8 6 -0.000002314 0.000001596 -0.000008064 9 1 0.000000080 0.000000129 -0.000000184 10 1 0.000000732 0.000000225 -0.000001086 11 1 -0.000000319 -0.000000223 0.000000881 12 1 -0.000001219 -0.000000469 0.000002058 13 1 0.000001121 -0.000000182 0.000001050 14 1 0.000002051 0.000002015 -0.000001827 15 16 0.000005315 0.000006127 0.000007136 16 1 0.000000154 0.000000203 -0.000000268 17 1 -0.000001931 -0.000001606 0.000002135 18 8 0.000001898 -0.000001610 -0.000001254 19 8 -0.000000014 -0.000000394 -0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010439 RMS 0.000003393 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012732 RMS 0.000002711 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 --- -0.06035 0.00675 0.00741 0.00815 0.00861 Eigenvalues --- 0.01019 0.01089 0.01639 0.01804 0.01923 Eigenvalues --- 0.02086 0.02223 0.02311 0.02368 0.02589 Eigenvalues --- 0.02790 0.02952 0.03024 0.03044 0.04037 Eigenvalues --- 0.05066 0.07006 0.08165 0.09093 0.10354 Eigenvalues --- 0.10933 0.11052 0.11088 0.11330 0.14041 Eigenvalues --- 0.14794 0.14975 0.16043 0.23156 0.24861 Eigenvalues --- 0.26028 0.26204 0.27013 0.27338 0.27616 Eigenvalues --- 0.27990 0.31299 0.36509 0.39521 0.42925 Eigenvalues --- 0.49753 0.52358 0.58291 0.62965 0.63744 Eigenvalues --- 0.70781 Eigenvectors required to have negative eigenvalues: R14 R19 D19 A27 D9 1 0.48193 0.33387 0.33155 0.30832 -0.27731 D21 D12 D41 R5 R1 1 0.27288 -0.21777 -0.20676 -0.12616 0.11918 Angle between quadratic step and forces= 62.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012782 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00000 0.00000 2.75870 R2 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R3 2.59705 -0.00001 0.00000 -0.00002 -0.00002 2.59703 R4 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R5 2.59700 0.00000 0.00000 0.00002 0.00002 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05203 R14 4.47455 0.00000 0.00000 0.00029 0.00029 4.47484 R15 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.68508 0.00000 0.00000 0.00019 0.00019 4.68526 R19 4.68514 0.00000 0.00000 0.00013 0.00013 4.68526 R20 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 R21 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 A1 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05910 A2 2.09114 0.00000 0.00000 0.00000 0.00000 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09116 0.00000 0.00000 -0.00002 -0.00002 2.09115 A6 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16687 0.00000 0.00000 0.00002 0.00002 2.16689 A20 1.59457 -0.00001 0.00000 -0.00016 -0.00016 1.59440 A21 2.11519 0.00000 0.00000 0.00002 0.00002 2.11521 A22 1.95091 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97779 0.00000 0.00000 0.00010 0.00010 1.97789 A24 2.16692 0.00000 0.00000 -0.00002 -0.00002 2.16689 A25 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A26 1.95091 0.00000 0.00000 0.00001 0.00001 1.95092 A27 1.24613 -0.00001 0.00000 -0.00025 -0.00025 1.24588 A28 1.18667 0.00000 0.00000 -0.00005 -0.00005 1.18662 A29 1.98249 0.00000 0.00000 -0.00008 -0.00008 1.98242 A30 1.86936 0.00000 0.00000 0.00005 0.00005 1.86940 A31 0.91248 0.00000 0.00000 -0.00005 -0.00005 0.91243 A32 2.43135 0.00000 0.00000 -0.00010 -0.00010 2.43125 A33 1.47357 0.00000 0.00000 0.00009 0.00009 1.47366 A34 2.43126 0.00000 0.00000 -0.00001 -0.00001 2.43125 A35 1.47360 0.00000 0.00000 0.00006 0.00006 1.47366 A36 2.24418 0.00000 0.00000 0.00001 0.00001 2.24419 D1 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D2 -2.96246 0.00000 0.00000 0.00002 0.00002 -2.96244 D3 2.96236 0.00000 0.00000 0.00008 0.00008 2.96244 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 -0.02524 0.00000 0.00000 -0.00010 -0.00010 -0.02534 D6 3.13355 0.00000 0.00000 -0.00015 -0.00015 3.13341 D7 -2.98473 0.00000 0.00000 -0.00010 -0.00010 -2.98483 D8 0.17406 0.00000 0.00000 -0.00015 -0.00015 0.17392 D9 0.64307 0.00000 0.00000 -0.00017 -0.00017 0.64290 D10 -0.79321 0.00000 0.00000 -0.00001 -0.00001 -0.79322 D11 -2.86155 0.00000 0.00000 -0.00002 -0.00002 -2.86157 D12 -2.68391 0.00000 0.00000 -0.00017 -0.00017 -2.68408 D13 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D14 0.09465 0.00000 0.00000 -0.00002 -0.00002 0.09463 D15 0.02533 0.00000 0.00000 0.00001 0.00001 0.02534 D16 -3.13338 0.00000 0.00000 -0.00003 -0.00003 -3.13341 D17 2.98476 0.00000 0.00000 0.00007 0.00007 2.98483 D18 -0.17395 0.00000 0.00000 0.00003 0.00003 -0.17392 D19 -0.64277 0.00000 0.00000 -0.00013 -0.00013 -0.64290 D20 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D21 2.68427 0.00000 0.00000 -0.00019 -0.00019 2.68408 D22 -0.09452 0.00000 0.00000 -0.00011 -0.00011 -0.09463 D23 -0.02592 0.00000 0.00000 -0.00009 -0.00009 -0.02600 D24 3.12076 0.00000 0.00000 -0.00008 -0.00008 3.12068 D25 3.13353 0.00000 0.00000 -0.00005 -0.00005 3.13348 D26 -0.00298 0.00000 0.00000 -0.00004 -0.00004 -0.00302 D27 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D28 -3.13680 0.00000 0.00000 0.00011 0.00011 -3.13670 D29 3.13663 0.00000 0.00000 0.00006 0.00006 3.13670 D30 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D31 0.02597 0.00000 0.00000 0.00003 0.00003 0.02600 D32 -3.13356 0.00000 0.00000 0.00008 0.00008 -3.13348 D33 -3.12067 0.00000 0.00000 -0.00001 -0.00001 -3.12068 D34 0.00299 0.00000 0.00000 0.00003 0.00003 0.00302 D35 1.34670 0.00001 0.00000 0.00010 0.00010 1.34680 D36 -1.02186 0.00000 0.00000 0.00011 0.00011 -1.02176 D37 2.68139 0.00000 0.00000 0.00013 0.00013 2.68151 D38 -2.75385 0.00000 0.00000 0.00006 0.00006 -2.75379 D39 1.16077 0.00000 0.00000 0.00007 0.00007 1.16084 D40 -1.41916 0.00000 0.00000 0.00009 0.00009 -1.41907 D41 1.51437 0.00000 0.00000 0.00013 0.00013 1.51451 D42 -1.96026 0.00000 0.00000 0.00006 0.00006 -1.96021 D43 -1.69479 0.00000 0.00000 -0.00013 -0.00013 -1.69491 D44 -2.10901 0.00000 0.00000 -0.00010 -0.00010 -2.10911 D45 0.06917 0.00000 0.00000 -0.00030 -0.00030 0.06886 D46 2.65128 0.00000 0.00000 -0.00017 -0.00017 2.65112 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000665 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-5.468601D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3678 -DE/DX = 0.0 ! ! R15 R(7,16) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,17) 1.084 -DE/DX = 0.0 ! ! R18 R(13,15) 2.4792 -DE/DX = 0.0 ! ! R19 R(14,15) 2.4793 -DE/DX = 0.0 ! ! R20 R(15,18) 1.4239 -DE/DX = 0.0 ! ! R21 R(15,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9778 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8137 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3818 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9772 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8149 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3807 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4124 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5941 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7818 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1427 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4374 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1526 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.362 -DE/DX = 0.0 ! ! A21 A(1,7,16) 121.1915 -DE/DX = 0.0 ! ! A22 A(13,7,16) 111.7791 -DE/DX = 0.0 ! ! A23 A(15,7,16) 113.3189 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1553 -DE/DX = 0.0 ! ! A25 A(2,8,17) 121.1927 -DE/DX = 0.0 ! ! A26 A(14,8,17) 111.779 -DE/DX = 0.0 ! ! A27 A(8,14,15) 71.3977 -DE/DX = 0.0 ! ! A28 A(7,15,14) 67.9912 -DE/DX = 0.0 ! ! A29 A(7,15,18) 113.5886 -DE/DX = 0.0 ! ! A30 A(7,15,19) 107.1062 -DE/DX = 0.0 ! ! A31 A(13,15,14) 52.2814 -DE/DX = 0.0 ! ! A32 A(13,15,18) 139.3063 -DE/DX = 0.0 ! ! A33 A(13,15,19) 84.4295 -DE/DX = 0.0 ! ! A34 A(14,15,18) 139.3009 -DE/DX = 0.0 ! ! A35 A(14,15,19) 84.4309 -DE/DX = 0.0 ! ! A36 A(18,15,19) 128.5818 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0047 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7366 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7308 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4463 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5393 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0124 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9732 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8453 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4475 -DE/DX = 0.0 ! ! D11 D(2,1,7,16) -163.9546 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7769 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9303 -DE/DX = 0.0 ! ! D14 D(6,1,7,16) 5.4232 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4515 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5294 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0143 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9667 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8282 -DE/DX = 0.0 ! ! D20 D(1,2,8,17) 163.9588 -DE/DX = 0.0 ! ! D21 D(3,2,8,14) 153.7976 -DE/DX = 0.0 ! ! D22 D(3,2,8,17) -5.4153 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -1.4848 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 178.8064 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 179.5383 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) -0.1705 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.0039 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) -179.7256 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) 179.7157 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) -0.006 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.4882 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -179.5398 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -178.801 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 0.1711 -DE/DX = 0.0 ! ! D35 D(1,7,15,14) 77.16 -DE/DX = 0.0 ! ! D36 D(1,7,15,18) -58.5485 -DE/DX = 0.0 ! ! D37 D(1,7,15,19) 153.6323 -DE/DX = 0.0 ! ! D38 D(16,7,15,14) -157.784 -DE/DX = 0.0 ! ! D39 D(16,7,15,18) 66.5074 -DE/DX = 0.0 ! ! D40 D(16,7,15,19) -81.3118 -DE/DX = 0.0 ! ! D41 D(2,8,14,15) 86.7673 -DE/DX = 0.0 ! ! D42 D(17,8,14,15) -112.3149 -DE/DX = 0.0 ! ! D43 D(8,14,15,7) -97.1041 -DE/DX = 0.0 ! ! D44 D(8,14,15,13) -120.8373 -DE/DX = 0.0 ! ! D45 D(8,14,15,18) 3.9631 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 16:16:28 2017.