Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7264. 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 16-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.55731 -0.51548 0.00082 C 0.55733 0.90379 0.00084 C 1.76223 1.60313 0.00093 C 2.971 0.89201 0.00099 C 2.97099 -0.5037 0.00095 C 1.76221 -1.21481 0.00083 C -0.78892 -1.15535 0.00086 C -0.58664 1.77893 0.00075 H 1.7677 2.69154 0.00092 H 3.91445 1.43675 0.00102 H 3.91445 -1.04843 0.00107 H 1.76768 -2.30323 0.00067 H -0.92264 -1.82481 -0.87422 H -0.7205 2.44829 -0.87446 O -3.31989 0.43737 -1.24441 O -3.31988 0.43736 1.24643 S -2.58429 0.43734 0.00104 H -0.92242 -1.82465 0.87623 H -0.72035 2.44855 0.87577 Add virtual bond connecting atoms S17 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S17 and C8 Dist= 4.55D+00. The following ModRedundant input section has been read: B 8 17 A B 7 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4403 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4024 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3957 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4024 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(7,17) 2.4 frozen, calculate D2E/DX2 analyt! ! R15 R(7,18) 1.11 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.1099 calculate D2E/DX2 analytically ! ! R17 R(8,17) 2.4063 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4465 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1306 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4227 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4467 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1318 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 127.4155 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 112.4527 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4006 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4193 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1801 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.468 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5304 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0016 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4679 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.0013 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5308 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4011 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4188 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1801 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5758 calculate D2E/DX2 analytically ! ! A20 A(1,7,17) 113.0013 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 111.561 calculate D2E/DX2 analytically ! ! A22 A(13,7,17) 108.0722 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 104.0995 calculate D2E/DX2 analytically ! ! A24 A(17,7,18) 108.0665 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 117.5325 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 108.699 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 117.5285 calculate D2E/DX2 analytically ! ! A28 A(14,8,17) 103.6623 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 104.0811 calculate D2E/DX2 analytically ! ! A30 A(17,8,19) 103.6659 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 75.4616 calculate D2E/DX2 analytically ! ! A32 A(7,17,15) 112.3575 calculate D2E/DX2 analytically ! ! A33 A(7,17,16) 112.3655 calculate D2E/DX2 analytically ! ! A34 A(8,17,15) 114.9649 calculate D2E/DX2 analytically ! ! A35 A(8,17,16) 114.9787 calculate D2E/DX2 analytically ! ! A36 A(15,17,16) 118.8644 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0035 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9957 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9943 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0064 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0049 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9908 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9927 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0115 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0205 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,17) -0.0029 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -122.0078 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9817 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,17) 179.9948 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 57.9899 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0006 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.9989 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9988 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0004 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -117.2235 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,17) 0.0117 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 117.249 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 62.7758 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,17) -179.989 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -62.7517 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0009 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9972 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.9975 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0012 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0005 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.9961 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9958 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0076 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0035 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.9923 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.9932 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.011 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 0.0064 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,15) 111.4017 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,16) -111.4031 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) -123.9627 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,15) -12.5673 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,16) 124.6279 calculate D2E/DX2 analytically ! ! D43 D(18,7,17,8) 123.9523 calculate D2E/DX2 analytically ! ! D44 D(18,7,17,15) -124.6523 calculate D2E/DX2 analytically ! ! D45 D(18,7,17,16) 12.5428 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) -0.0086 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,15) -108.2326 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,16) 108.2225 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 125.7586 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,15) 17.5346 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,16) -126.0103 calculate D2E/DX2 analytically ! ! D52 D(19,8,17,7) -125.7733 calculate D2E/DX2 analytically ! ! D53 D(19,8,17,15) 126.0027 calculate D2E/DX2 analytically ! ! D54 D(19,8,17,16) -17.5421 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557310 -0.515479 0.000823 2 6 0 0.557325 0.903795 0.000836 3 6 0 1.762225 1.603129 0.000927 4 6 0 2.970996 0.892013 0.000993 5 6 0 2.970993 -0.503701 0.000949 6 6 0 1.762212 -1.214812 0.000827 7 6 0 -0.788922 -1.155354 0.000856 8 6 0 -0.586645 1.778935 0.000750 9 1 0 1.767698 2.691539 0.000920 10 1 0 3.914445 1.436746 0.001018 11 1 0 3.914445 -1.048434 0.001065 12 1 0 1.767677 -2.303234 0.000667 13 1 0 -0.922638 -1.824806 -0.874223 14 1 0 -0.720502 2.448286 -0.874455 15 8 0 -3.319887 0.437372 -1.244405 16 8 0 -3.319877 0.437356 1.246432 17 16 0 -2.584288 0.437336 0.001036 18 1 0 -0.922420 -1.824648 0.876226 19 1 0 -0.720346 2.448548 0.875773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419274 0.000000 3 C 2.437277 1.393145 0.000000 4 C 2.794086 2.413700 1.402431 0.000000 5 C 2.413712 2.794072 2.428961 1.395714 0.000000 6 C 1.393146 2.437262 2.817941 2.428965 1.402437 7 C 1.490564 2.460178 3.757337 4.281203 3.815968 8 C 2.563780 1.440325 2.355440 3.666530 4.226963 9 H 3.427828 2.158942 1.088424 2.164768 3.414305 10 H 3.883496 3.399160 2.158642 1.089417 2.157646 11 H 3.399176 3.883485 3.415090 2.157645 1.089420 12 H 2.158948 3.427825 3.906367 3.414320 2.164784 13 H 2.161085 3.225102 4.441297 4.827784 4.203761 14 H 3.344072 2.187334 2.764872 4.100677 4.807046 15 O 4.182245 4.098896 5.360756 6.429069 6.481643 16 O 4.182345 4.098996 5.360790 6.429068 6.481655 17 S 3.282909 3.176053 4.500139 5.573859 5.634421 18 H 2.160985 3.224958 4.441072 4.827522 4.203531 19 H 3.344159 2.187286 2.764642 4.100493 4.806982 6 7 8 9 10 6 C 0.000000 7 C 2.551827 0.000000 8 C 3.805213 2.941253 0.000000 9 H 3.906355 4.618971 2.525030 0.000000 10 H 3.415094 5.370349 4.514078 2.486570 0.000000 11 H 2.158654 4.704582 5.315433 4.312299 2.485180 12 H 1.088436 2.802468 4.712423 4.994773 4.312315 13 H 2.888983 1.109869 3.723629 5.329273 5.899249 14 H 4.510906 3.709053 1.109924 2.648885 4.824148 15 O 5.487080 3.239326 3.289500 5.702247 7.408467 16 O 5.487150 3.239431 3.289698 5.702285 7.408458 17 S 4.649909 2.400000 2.406338 4.901144 6.575131 18 H 2.888853 1.109977 3.723575 5.329056 5.898978 19 H 4.510968 3.709217 1.109920 2.648542 4.823922 11 12 13 14 15 11 H 0.000000 12 H 2.486591 0.000000 13 H 4.976571 2.869167 0.000000 14 H 5.871654 5.434502 4.277870 0.000000 15 O 7.489618 5.911382 3.316819 3.307180 0.000000 16 O 7.489588 5.911511 3.919350 3.911362 2.490837 17 S 6.666411 5.142988 2.940144 2.878212 1.446454 18 H 4.976312 2.869193 1.750449 4.622080 3.919395 19 H 5.871566 5.434657 4.622224 1.750228 3.911214 16 17 18 19 16 O 0.000000 17 S 1.446410 0.000000 18 H 3.316853 2.940125 0.000000 19 H 3.307543 2.878266 4.277971 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 -0.950746 0.773403 -0.000103 2 6 0 -0.880596 -0.644136 -0.000090 3 6 0 -2.049449 -1.402182 0.000001 4 6 0 -3.291898 -0.751694 0.000067 5 6 0 -3.360896 0.642313 0.000023 6 6 0 -2.188748 1.412314 -0.000099 7 6 0 0.362206 1.479050 -0.000070 8 6 0 0.305240 -1.461651 -0.000177 9 1 0 -2.001107 -2.489532 -0.000006 10 1 0 -4.207263 -1.342403 0.000092 11 1 0 -4.330124 1.139738 0.000139 12 1 0 -2.248015 2.499135 -0.000259 13 1 0 0.462662 2.154294 -0.875149 14 1 0 0.472024 -2.123566 -0.875382 15 8 0 2.968816 0.013397 -1.245332 16 8 0 2.968805 0.013412 1.245505 17 16 0 2.234115 -0.022934 0.000109 18 1 0 0.462452 2.154126 0.875300 19 1 0 0.471882 -2.123835 0.874846 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4049124 0.5395768 0.4853098 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 326.9045252226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.662153368812E-01 A.U. after 23 cycles NFock= 22 Conv=0.49D-08 -V/T= 1.0019 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=1.37D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=2.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=8.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.30D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 52 RMS=1.10D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=2.40D-07 Max=2.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.93D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.50D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=3.63D-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 -- -1.18152 -1.10642 -1.08479 -1.00025 -0.98277 Alpha occ. eigenvalues -- -0.88040 -0.84529 -0.78121 -0.74810 -0.72540 Alpha occ. eigenvalues -- -0.62848 -0.58244 -0.57962 -0.56777 -0.55239 Alpha occ. eigenvalues -- -0.55239 -0.53503 -0.52706 -0.52012 -0.51436 Alpha occ. eigenvalues -- -0.46449 -0.45942 -0.45191 -0.44815 -0.44512 Alpha occ. eigenvalues -- -0.39907 -0.35959 -0.34468 -0.32681 Alpha virt. eigenvalues -- -0.08037 0.00082 0.00419 0.00757 0.06245 Alpha virt. eigenvalues -- 0.08172 0.08981 0.13702 0.14760 0.16753 Alpha virt. eigenvalues -- 0.17498 0.17735 0.17867 0.18494 0.18790 Alpha virt. eigenvalues -- 0.19860 0.20207 0.20760 0.21185 0.21967 Alpha virt. eigenvalues -- 0.22305 0.22349 0.22954 0.24332 0.24635 Alpha virt. eigenvalues -- 0.24682 0.26601 0.29271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.930880 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.991321 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167704 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154802 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.128649 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.192126 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.545035 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.463338 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850314 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852909 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854212 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844797 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.836458 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836310 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.721846 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.721817 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.234696 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836461 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.836324 Mulliken charges: 1 1 C 0.069120 2 C 0.008679 3 C -0.167704 4 C -0.154802 5 C -0.128649 6 C -0.192126 7 C -0.545035 8 C -0.463338 9 H 0.149686 10 H 0.147091 11 H 0.145788 12 H 0.155203 13 H 0.163542 14 H 0.163690 15 O -0.721846 16 O -0.721817 17 S 1.765304 18 H 0.163539 19 H 0.163676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069120 2 C 0.008679 3 C -0.018018 4 C -0.007710 5 C 0.017139 6 C -0.036923 7 C -0.217955 8 C -0.135972 15 O -0.721846 16 O -0.721817 17 S 1.765304 APT charges: 1 1 C 0.069120 2 C 0.008679 3 C -0.167704 4 C -0.154802 5 C -0.128649 6 C -0.192126 7 C -0.545035 8 C -0.463338 9 H 0.149686 10 H 0.147091 11 H 0.145788 12 H 0.155203 13 H 0.163542 14 H 0.163690 15 O -0.721846 16 O -0.721817 17 S 1.765304 18 H 0.163539 19 H 0.163676 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.069120 2 C 0.008679 3 C -0.018018 4 C -0.007710 5 C 0.017139 6 C -0.036923 7 C -0.217955 8 C -0.135972 15 O -0.721846 16 O -0.721817 17 S 1.765304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6049 Y= -0.6874 Z= 0.0006 Tot= 3.6699 N-N= 3.269045252226D+02 E-N=-5.825213392407D+02 KE=-3.396509036402D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 132.703 3.699 117.738 0.002 0.001 43.306 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 -0.041721479 0.013080454 -0.000008838 2 6 0.000129573 -0.003861919 -0.000000537 3 6 0.020147720 -0.003906441 0.000000137 4 6 0.001106774 0.001147741 -0.000003555 5 6 -0.000269306 -0.000326474 0.000004262 6 6 0.000871025 0.000498546 -0.000002171 7 6 -0.015675641 -0.000967651 0.000054378 8 6 -0.072146689 0.003092786 0.000006773 9 1 0.001949009 0.000022431 0.000000756 10 1 -0.000240003 -0.000336094 0.000002681 11 1 -0.000282059 0.000158365 -0.000003883 12 1 -0.000142476 0.000555253 0.000004701 13 1 -0.007838398 0.015959954 0.004350213 14 1 -0.002607970 -0.014714844 0.003605463 15 8 0.017629677 0.001363406 0.014515037 16 8 0.017617163 0.001363620 -0.014480149 17 16 0.091924502 -0.014391505 -0.000056446 18 1 -0.007839571 0.015972745 -0.004388765 19 1 -0.002611851 -0.014710370 -0.003600057 ------------------------------------------------------------------- Cartesian Forces: Max 0.091924502 RMS 0.018094939 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074669457 RMS 0.012324538 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02712 -0.00236 0.00312 0.00895 0.01077 Eigenvalues --- 0.01135 0.01236 0.01803 0.01945 0.01972 Eigenvalues --- 0.02490 0.02704 0.02725 0.02731 0.02952 Eigenvalues --- 0.03043 0.03122 0.03843 0.05082 0.05633 Eigenvalues --- 0.05678 0.05984 0.07043 0.08880 0.10853 Eigenvalues --- 0.10950 0.11318 0.11920 0.13549 0.15055 Eigenvalues --- 0.15447 0.16456 0.23848 0.23913 0.23919 Eigenvalues --- 0.25106 0.25729 0.26399 0.26469 0.27719 Eigenvalues --- 0.28097 0.35473 0.42321 0.45066 0.47209 Eigenvalues --- 0.47851 0.51772 0.53818 0.57694 0.69422 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 A20 A31 D22 D19 1 0.92518 0.14786 -0.12144 0.10334 0.10334 D21 D24 A26 A22 A24 1 -0.10328 -0.10327 -0.08821 -0.07233 -0.07231 RFO step: Lambda0=5.481963571D-02 Lambda=-3.80897007D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.05120864 RMS(Int)= 0.00353625 Iteration 2 RMS(Cart)= 0.00446182 RMS(Int)= 0.00081786 Iteration 3 RMS(Cart)= 0.00000820 RMS(Int)= 0.00081784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081784 Iteration 1 RMS(Cart)= 0.00003221 RMS(Int)= 0.00000548 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68204 0.00083 0.00000 0.00003 0.00024 2.68228 R2 2.63266 0.00196 0.00000 0.00983 0.00981 2.64247 R3 2.81676 -0.02245 0.00000 -0.02883 -0.02887 2.78789 R4 2.63266 0.01903 0.00000 0.01269 0.01269 2.64535 R5 2.72182 0.01248 0.00000 -0.00187 -0.00159 2.72023 R6 2.65021 -0.00193 0.00000 -0.00613 -0.00611 2.64410 R7 2.05682 0.00003 0.00000 0.00083 0.00083 2.05765 R8 2.63752 -0.00295 0.00000 0.00106 0.00108 2.63859 R9 2.05870 -0.00038 0.00000 -0.00044 -0.00044 2.05826 R10 2.65022 -0.00129 0.00000 -0.00626 -0.00626 2.64396 R11 2.05871 -0.00032 0.00000 -0.00024 -0.00024 2.05847 R12 2.05685 -0.00056 0.00000 0.00070 0.00070 2.05755 R13 2.09735 -0.01211 0.00000 -0.01663 -0.01663 2.08071 R14 4.53534 -0.07467 0.00000 0.00000 0.00000 4.53534 R15 2.09755 -0.01215 0.00000 -0.01555 -0.01555 2.08200 R16 2.09745 -0.01140 0.00000 -0.02504 -0.02504 2.07241 R17 4.54732 -0.07160 0.00000 0.23377 0.23374 4.78106 R18 2.09745 -0.01140 0.00000 -0.02426 -0.02426 2.07318 R19 2.73340 -0.02146 0.00000 -0.01467 -0.01467 2.71873 R20 2.73332 -0.02143 0.00000 -0.01531 -0.01531 2.71801 A1 2.09667 -0.00199 0.00000 -0.00777 -0.00768 2.08899 A2 2.01451 0.01580 0.00000 0.05153 0.05126 2.06577 A3 2.17201 -0.01381 0.00000 -0.04376 -0.04360 2.12840 A4 2.09670 -0.00582 0.00000 -0.00763 -0.00769 2.08901 A5 2.22382 -0.01530 0.00000 -0.00349 -0.00346 2.22036 A6 1.96267 0.02112 0.00000 0.01112 0.01114 1.97380 A7 2.08393 0.00301 0.00000 0.01128 0.01127 2.09521 A8 2.10171 0.00050 0.00000 -0.00708 -0.00708 2.09463 A9 2.09754 -0.00351 0.00000 -0.00420 -0.00420 2.09334 A10 2.10256 -0.00124 0.00000 -0.00416 -0.00414 2.09842 A11 2.08620 0.00080 0.00000 0.00279 0.00278 2.08898 A12 2.09442 0.00044 0.00000 0.00137 0.00136 2.09579 A13 2.10256 0.00044 0.00000 -0.00395 -0.00396 2.09860 A14 2.09442 -0.00022 0.00000 0.00113 0.00114 2.09555 A15 2.08621 -0.00022 0.00000 0.00282 0.00282 2.08903 A16 2.08394 0.00559 0.00000 0.01222 0.01217 2.09612 A17 2.10171 -0.00294 0.00000 -0.00838 -0.00836 2.09334 A18 2.09754 -0.00265 0.00000 -0.00384 -0.00381 2.09372 A19 1.94736 0.01023 0.00000 0.03424 0.03351 1.98087 A20 1.97224 -0.01448 0.00000 0.00526 0.00480 1.97704 A21 1.94711 0.01024 0.00000 0.02841 0.02852 1.97562 A22 1.88622 -0.00462 0.00000 -0.06279 -0.06186 1.82435 A23 1.81688 0.00403 0.00000 0.03623 0.03355 1.85043 A24 1.88612 -0.00462 0.00000 -0.04361 -0.04429 1.84182 A25 2.05133 0.00371 0.00000 0.03392 0.02953 2.08085 A26 1.89715 -0.01115 0.00000 -0.04218 -0.04218 1.85498 A27 2.05126 0.00371 0.00000 0.02789 0.02495 2.07621 A28 1.80925 -0.00047 0.00000 -0.06567 -0.06544 1.74381 A29 1.81656 0.00385 0.00000 0.06709 0.06367 1.88023 A30 1.80931 -0.00047 0.00000 -0.04211 -0.04144 1.76787 A31 1.31705 0.02513 0.00000 -0.01112 -0.01230 1.30475 A32 1.96101 -0.00857 0.00000 -0.02479 -0.02443 1.93657 A33 1.96115 -0.00857 0.00000 -0.00989 -0.00985 1.95130 A34 2.00652 -0.00878 0.00000 -0.01356 -0.01332 1.99319 A35 2.00676 -0.00878 0.00000 0.00444 0.00412 2.01088 A36 2.07458 0.01193 0.00000 0.03307 0.03282 2.10740 D1 -0.00006 0.00000 0.00000 -0.00146 -0.00180 -0.00186 D2 3.14152 0.00000 0.00000 0.00490 0.00404 -3.13763 D3 3.14149 0.00000 0.00000 -0.00864 -0.00908 3.13241 D4 -0.00011 0.00000 0.00000 -0.00229 -0.00324 -0.00335 D5 0.00009 0.00000 0.00000 -0.00466 -0.00431 -0.00422 D6 -3.14143 0.00000 0.00000 -0.00182 -0.00162 3.14013 D7 -3.14147 0.00000 0.00000 0.00321 0.00324 -3.13822 D8 0.00020 0.00000 0.00000 0.00605 0.00593 0.00613 D9 2.12966 -0.00899 0.00000 -0.09485 -0.09616 2.03350 D10 -0.00005 0.00000 0.00000 -0.04206 -0.04334 -0.04339 D11 -2.12944 0.00899 0.00000 -0.01004 -0.00996 -2.13940 D12 -1.01197 -0.00899 0.00000 -0.10238 -0.10362 -1.11559 D13 3.14150 0.00000 0.00000 -0.04960 -0.05080 3.09070 D14 1.01212 0.00899 0.00000 -0.01757 -0.01742 0.99470 D15 0.00001 0.00000 0.00000 0.00669 0.00682 0.00683 D16 3.14157 0.00000 0.00000 0.00278 0.00276 -3.13885 D17 -3.14157 0.00000 0.00000 0.00123 0.00176 -3.13981 D18 -0.00001 0.00000 0.00000 -0.00268 -0.00230 -0.00231 D19 -2.04594 0.00668 0.00000 0.13943 0.14109 -1.90485 D20 0.00020 0.00000 0.00000 0.04392 0.04358 0.04378 D21 2.04638 -0.00668 0.00000 -0.02485 -0.02600 2.02038 D22 1.09564 0.00668 0.00000 0.14537 0.14661 1.24225 D23 -3.14140 0.00000 0.00000 0.04986 0.04910 -3.09230 D24 -1.09522 -0.00668 0.00000 -0.01890 -0.02048 -1.11570 D25 0.00002 0.00000 0.00000 -0.00585 -0.00575 -0.00574 D26 3.14154 0.00000 0.00000 -0.00580 -0.00584 3.13570 D27 -3.14155 0.00000 0.00000 -0.00195 -0.00170 3.13994 D28 -0.00002 0.00000 0.00000 -0.00190 -0.00179 -0.00181 D29 0.00001 0.00000 0.00000 -0.00028 -0.00039 -0.00038 D30 -3.14152 0.00000 0.00000 0.00002 -0.00009 3.14157 D31 -3.14152 0.00000 0.00000 -0.00033 -0.00030 3.14136 D32 0.00013 0.00000 0.00000 -0.00003 0.00000 0.00013 D33 -0.00006 0.00000 0.00000 0.00553 0.00543 0.00537 D34 3.14146 0.00000 0.00000 0.00270 0.00274 -3.13898 D35 3.14147 0.00000 0.00000 0.00524 0.00513 -3.13658 D36 -0.00019 0.00000 0.00000 0.00240 0.00244 0.00225 D37 0.00011 0.00000 0.00000 0.04741 0.04697 0.04708 D38 1.94433 0.00000 0.00000 0.03178 0.03179 1.97611 D39 -1.94435 0.00000 0.00000 0.04521 0.04533 -1.89902 D40 -2.16356 0.00010 0.00000 0.04590 0.04568 -2.11787 D41 -0.21934 0.00011 0.00000 0.03028 0.03050 -0.18884 D42 2.17517 0.00010 0.00000 0.04370 0.04404 2.21921 D43 2.16338 -0.00010 0.00000 0.05549 0.05436 2.21774 D44 -2.17559 -0.00009 0.00000 0.03986 0.03918 -2.13641 D45 0.21891 -0.00010 0.00000 0.05329 0.05272 0.27164 D46 -0.00015 0.00000 0.00000 -0.04505 -0.04474 -0.04489 D47 -1.88902 -0.00172 0.00000 -0.01467 -0.01460 -1.90362 D48 1.88884 0.00172 0.00000 -0.06107 -0.06123 1.82761 D49 2.19490 -0.00193 0.00000 -0.06660 -0.06568 2.12923 D50 0.30604 -0.00365 0.00000 -0.03621 -0.03553 0.27050 D51 -2.19929 -0.00021 0.00000 -0.08261 -0.08216 -2.28145 D52 -2.19516 0.00192 0.00000 -0.03031 -0.03030 -2.22546 D53 2.19916 0.00021 0.00000 0.00008 -0.00015 2.19901 D54 -0.30617 0.00364 0.00000 -0.04632 -0.04678 -0.35295 Item Value Threshold Converged? Maximum Force 0.070109 0.000450 NO RMS Force 0.009936 0.000300 NO Maximum Displacement 0.173599 0.001800 NO RMS Displacement 0.053675 0.001200 NO Predicted change in Energy= 6.297200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541498 -0.472987 -0.015002 2 6 0 0.572833 0.946070 -0.016203 3 6 0 1.803667 1.612467 0.007655 4 6 0 2.996241 0.880863 0.024279 5 6 0 2.964692 -0.515065 0.024091 6 6 0 1.740465 -1.192227 0.007741 7 6 0 -0.771806 -1.144938 -0.028586 8 6 0 -0.553877 1.841804 -0.033302 9 1 0 1.833778 2.700910 0.009441 10 1 0 3.950750 1.405331 0.037244 11 1 0 3.894755 -1.081966 0.037037 12 1 0 1.721139 -2.280860 0.010127 13 1 0 -0.947454 -1.747126 -0.933497 14 1 0 -0.764830 2.419576 -0.941251 15 8 0 -3.365376 0.350380 -1.184982 16 8 0 -3.294997 0.345491 1.314876 17 16 0 -2.620241 0.384059 0.045249 18 1 0 -0.919050 -1.827102 0.823952 19 1 0 -0.722383 2.499904 0.828149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419403 0.000000 3 C 2.437766 1.399860 0.000000 4 C 2.803607 2.424623 1.399198 0.000000 5 C 2.423875 2.803128 2.423766 1.396284 0.000000 6 C 1.398337 2.436443 2.805407 2.423829 1.399124 7 C 1.475287 2.486066 3.773283 4.278416 3.789582 8 C 2.560945 1.439482 2.369027 3.678323 4.235381 9 H 3.426982 2.161042 1.088861 2.159656 3.409058 10 H 3.892789 3.409414 2.157254 1.089185 2.158797 11 H 3.408504 3.892420 3.410789 2.158747 1.089294 12 H 2.158840 3.425256 3.894203 3.409190 2.159781 13 H 2.164265 3.225834 4.443119 4.834914 4.211869 14 H 3.306259 2.194601 2.854650 4.176786 4.842864 15 O 4.160583 4.150949 5.452913 6.497222 6.502354 16 O 4.142122 4.134317 5.413911 6.444528 6.449061 17 S 3.276393 3.242739 4.591445 5.638451 5.656885 18 H 2.161175 3.259151 4.462082 4.827220 4.176682 19 H 3.338619 2.192012 2.800301 4.134691 4.830225 6 7 8 9 10 6 C 0.000000 7 C 2.512979 0.000000 8 C 3.804082 2.994687 0.000000 9 H 3.894256 4.645543 2.537871 0.000000 10 H 3.410798 5.367564 4.526273 2.482109 0.000000 11 H 2.157309 4.667447 5.323881 4.307962 2.487928 12 H 1.088807 2.739816 4.708922 4.983044 4.308121 13 H 2.901509 1.101066 3.720978 5.330048 5.905314 14 H 4.496911 3.679506 1.096673 2.781318 4.921671 15 O 5.465514 3.209336 3.384559 5.829481 7.492160 16 O 5.424856 3.223781 3.401511 5.792797 7.433468 17 S 4.637009 2.400000 2.530030 5.020694 6.649886 18 H 2.853470 1.101748 3.785381 5.361380 5.897668 19 H 4.513372 3.744505 1.097081 2.691588 4.864339 11 12 13 14 15 11 H 0.000000 12 H 2.482474 0.000000 13 H 4.983108 2.880397 0.000000 14 H 5.910125 5.401783 4.170709 0.000000 15 O 7.500297 5.850157 3.210782 3.332239 0.000000 16 O 7.440634 5.810483 3.865900 3.974126 2.500854 17 S 6.677910 5.094174 2.880644 2.925587 1.438690 18 H 4.934287 2.799787 1.759498 4.601521 3.842103 19 H 5.896916 5.430991 4.603403 1.771731 3.957090 16 17 18 19 16 O 0.000000 17 S 1.438310 0.000000 18 H 3.256730 2.896492 0.000000 19 H 3.390684 2.948151 4.331475 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 -0.920363 0.736556 -0.027876 2 6 0 -0.910231 -0.682810 -0.026667 3 6 0 -2.120924 -1.384830 0.004961 4 6 0 -3.334256 -0.688341 0.026938 5 6 0 -3.343505 0.707910 0.024375 6 6 0 -2.139691 1.420510 0.000275 7 6 0 0.372656 1.446554 -0.049687 8 6 0 0.242058 -1.545283 -0.048500 9 1 0 -2.119212 -2.473683 0.008628 10 1 0 -4.272950 -1.240441 0.045941 11 1 0 -4.289650 1.247426 0.041502 12 1 0 -2.152166 2.509245 0.000837 13 1 0 0.525738 2.052042 -0.956493 14 1 0 0.464887 -2.118223 -0.956674 15 8 0 3.002513 0.025618 -1.217860 16 8 0 2.945544 0.032792 1.282335 17 16 0 2.265346 -0.027673 0.016471 18 1 0 0.504517 2.134208 0.800957 19 1 0 0.434377 -2.196683 0.813056 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3840215 0.5344072 0.4808118 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 326.3748338384 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.001001 0.001218 0.005608 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723687383149E-01 A.U. after 19 cycles NFock= 18 Conv=0.61D-08 -V/T= 1.0021 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 -0.030496662 0.011023341 -0.000217883 2 6 0.000643599 -0.001962002 0.000191661 3 6 0.013964836 -0.003664826 0.000761068 4 6 0.000675892 0.001274202 0.000014439 5 6 -0.000267060 -0.000659548 0.000026843 6 6 0.001243044 0.000371646 0.000507374 7 6 -0.023907389 0.003686610 0.000786343 8 6 -0.060243935 -0.004564394 0.000362867 9 1 0.001286658 -0.000006768 0.000015348 10 1 -0.000163923 -0.000250858 -0.000035398 11 1 -0.000175438 0.000135459 -0.000043954 12 1 -0.000132128 0.000343444 -0.000021545 13 1 -0.006098837 0.012729625 0.002949489 14 1 -0.001576056 -0.011149304 0.002245095 15 8 0.012479081 0.001948952 0.009184407 16 8 0.012081448 0.001949791 -0.009725590 17 16 0.087673022 -0.012900430 -0.003377042 18 1 -0.005924254 0.012306973 -0.002078192 19 1 -0.001061899 -0.010611914 -0.001545332 ------------------------------------------------------------------- Cartesian Forces: Max 0.087673022 RMS 0.015953252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068395395 RMS 0.010300785 Search for a saddle point. Step number 2 out of a maximum of 114 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 --- -0.02949 -0.00266 0.00312 0.00895 0.01075 Eigenvalues --- 0.01135 0.01236 0.01802 0.01943 0.01971 Eigenvalues --- 0.02489 0.02704 0.02725 0.02729 0.02985 Eigenvalues --- 0.03043 0.03120 0.03842 0.05074 0.05616 Eigenvalues --- 0.05673 0.05941 0.07036 0.08878 0.10852 Eigenvalues --- 0.10950 0.11317 0.11913 0.13523 0.15053 Eigenvalues --- 0.15444 0.16453 0.23848 0.23912 0.23918 Eigenvalues --- 0.25105 0.25733 0.26399 0.26469 0.27719 Eigenvalues --- 0.28097 0.35464 0.42306 0.45066 0.47207 Eigenvalues --- 0.47854 0.51771 0.53816 0.57688 0.69413 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 A20 D22 A31 D19 1 0.92246 0.14714 0.12366 -0.12354 0.12249 D21 D24 A26 A22 A24 1 -0.09661 -0.09544 -0.08587 -0.07626 -0.07537 RFO step: Lambda0=4.482599777D-02 Lambda=-2.64748803D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.05488362 RMS(Int)= 0.00370271 Iteration 2 RMS(Cart)= 0.00447669 RMS(Int)= 0.00091345 Iteration 3 RMS(Cart)= 0.00000812 RMS(Int)= 0.00091343 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091343 Iteration 1 RMS(Cart)= 0.00001540 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68228 0.00005 0.00000 0.00015 0.00027 2.68255 R2 2.64247 0.00190 0.00000 0.01025 0.01021 2.65269 R3 2.78789 -0.01470 0.00000 -0.02332 -0.02332 2.76456 R4 2.64535 0.01291 0.00000 0.01135 0.01133 2.65668 R5 2.72023 0.00789 0.00000 -0.00420 -0.00401 2.71622 R6 2.64410 -0.00153 0.00000 -0.00640 -0.00636 2.63774 R7 2.05765 0.00003 0.00000 0.00094 0.00094 2.05859 R8 2.63859 -0.00173 0.00000 0.00215 0.00220 2.64080 R9 2.05826 -0.00026 0.00000 -0.00039 -0.00039 2.05787 R10 2.64396 -0.00096 0.00000 -0.00646 -0.00644 2.63752 R11 2.05847 -0.00022 0.00000 -0.00016 -0.00016 2.05831 R12 2.05755 -0.00034 0.00000 0.00093 0.00093 2.05848 R13 2.08071 -0.00841 0.00000 -0.01501 -0.01501 2.06570 R14 4.53534 -0.06840 0.00000 0.00000 0.00000 4.53534 R15 2.08200 -0.00844 0.00000 -0.01279 -0.01279 2.06921 R16 2.07241 -0.00743 0.00000 -0.02091 -0.02091 2.05150 R17 4.78106 -0.06173 0.00000 0.23327 0.23318 5.01424 R18 2.07318 -0.00742 0.00000 -0.01890 -0.01890 2.05429 R19 2.71873 -0.01436 0.00000 -0.01068 -0.01068 2.70805 R20 2.71801 -0.01431 0.00000 -0.01145 -0.01145 2.70656 A1 2.08899 -0.00165 0.00000 -0.00812 -0.00802 2.08097 A2 2.06577 0.01114 0.00000 0.04679 0.04633 2.11210 A3 2.12840 -0.00949 0.00000 -0.03875 -0.03844 2.08996 A4 2.08901 -0.00363 0.00000 -0.00614 -0.00614 2.08286 A5 2.22036 -0.01210 0.00000 -0.00351 -0.00380 2.21656 A6 1.97380 0.01573 0.00000 0.00961 0.00987 1.98367 A7 2.09521 0.00211 0.00000 0.01034 0.01027 2.10547 A8 2.09463 0.00027 0.00000 -0.00724 -0.00721 2.08742 A9 2.09334 -0.00238 0.00000 -0.00312 -0.00310 2.09024 A10 2.09842 -0.00099 0.00000 -0.00406 -0.00405 2.09437 A11 2.08898 0.00064 0.00000 0.00311 0.00311 2.09209 A12 2.09579 0.00035 0.00000 0.00095 0.00094 2.09673 A13 2.09860 0.00022 0.00000 -0.00363 -0.00364 2.09496 A14 2.09555 -0.00014 0.00000 0.00059 0.00059 2.09615 A15 2.08903 -0.00009 0.00000 0.00304 0.00304 2.09207 A16 2.09612 0.00394 0.00000 0.01153 0.01144 2.10756 A17 2.09334 -0.00211 0.00000 -0.00831 -0.00826 2.08508 A18 2.09372 -0.00183 0.00000 -0.00324 -0.00320 2.09053 A19 1.98087 0.00735 0.00000 0.03458 0.03357 2.01444 A20 1.97704 -0.01110 0.00000 0.00713 0.00667 1.98371 A21 1.97562 0.00718 0.00000 0.02245 0.02244 1.99806 A22 1.82435 -0.00381 0.00000 -0.06937 -0.06824 1.75611 A23 1.85043 0.00310 0.00000 0.03964 0.03668 1.88711 A24 1.84182 -0.00340 0.00000 -0.04365 -0.04434 1.79748 A25 2.08085 0.00201 0.00000 0.03035 0.02504 2.10590 A26 1.85498 -0.00825 0.00000 -0.03891 -0.03904 1.81594 A27 2.07621 0.00157 0.00000 0.01737 0.01438 2.09059 A28 1.74381 -0.00049 0.00000 -0.08009 -0.07978 1.66403 A29 1.88023 0.00321 0.00000 0.06556 0.06148 1.94171 A30 1.76787 0.00008 0.00000 -0.03815 -0.03760 1.73027 A31 1.30475 0.02028 0.00000 -0.01585 -0.01706 1.28769 A32 1.93657 -0.00680 0.00000 -0.02801 -0.02769 1.90889 A33 1.95130 -0.00663 0.00000 -0.00604 -0.00603 1.94527 A34 1.99319 -0.00688 0.00000 -0.01798 -0.01783 1.97536 A35 2.01088 -0.00679 0.00000 0.01010 0.00966 2.02054 A36 2.10740 0.00933 0.00000 0.03261 0.03238 2.13977 D1 -0.00186 0.00000 0.00000 -0.00309 -0.00345 -0.00531 D2 -3.13763 0.00010 0.00000 0.00710 0.00617 -3.13145 D3 3.13241 -0.00011 0.00000 -0.01477 -0.01526 3.11715 D4 -0.00335 -0.00001 0.00000 -0.00458 -0.00564 -0.00899 D5 -0.00422 -0.00005 0.00000 -0.00603 -0.00564 -0.00986 D6 3.14013 0.00001 0.00000 -0.00167 -0.00143 3.13870 D7 -3.13822 -0.00003 0.00000 0.00571 0.00566 -3.13256 D8 0.00613 0.00003 0.00000 0.01007 0.00986 0.01599 D9 2.03350 -0.00778 0.00000 -0.11201 -0.11343 1.92007 D10 -0.04339 0.00001 0.00000 -0.05145 -0.05285 -0.09624 D11 -2.13940 0.00741 0.00000 -0.01592 -0.01589 -2.15529 D12 -1.11559 -0.00785 0.00000 -0.12382 -0.12516 -1.24075 D13 3.09070 -0.00007 0.00000 -0.06326 -0.06458 3.02612 D14 0.99470 0.00733 0.00000 -0.02773 -0.02762 0.96707 D15 0.00683 0.00006 0.00000 0.01034 0.01046 0.01728 D16 -3.13885 0.00004 0.00000 0.00386 0.00384 -3.13501 D17 -3.13981 -0.00011 0.00000 0.00148 0.00204 -3.13778 D18 -0.00231 -0.00013 0.00000 -0.00499 -0.00458 -0.00688 D19 -1.90485 0.00546 0.00000 0.16298 0.16457 -1.74028 D20 0.04378 0.00000 0.00000 0.05000 0.04962 0.09340 D21 2.02038 -0.00503 0.00000 -0.01714 -0.01800 2.00239 D22 1.24225 0.00560 0.00000 0.17264 0.17376 1.41601 D23 -3.09230 0.00014 0.00000 0.05967 0.05881 -3.03349 D24 -1.11570 -0.00489 0.00000 -0.00747 -0.00880 -1.12451 D25 -0.00574 -0.00006 0.00000 -0.00848 -0.00836 -0.01410 D26 3.13570 -0.00005 0.00000 -0.00895 -0.00899 3.12671 D27 3.13994 -0.00005 0.00000 -0.00200 -0.00173 3.13821 D28 -0.00181 -0.00003 0.00000 -0.00247 -0.00236 -0.00416 D29 -0.00038 0.00001 0.00000 -0.00072 -0.00083 -0.00122 D30 3.14157 0.00001 0.00000 -0.00057 -0.00069 3.14088 D31 3.14136 -0.00001 0.00000 -0.00025 -0.00020 3.14116 D32 0.00013 -0.00001 0.00000 -0.00010 -0.00007 0.00007 D33 0.00537 0.00006 0.00000 0.00799 0.00786 0.01323 D34 -3.13898 0.00000 0.00000 0.00362 0.00363 -3.13535 D35 -3.13658 0.00006 0.00000 0.00784 0.00772 -3.12886 D36 0.00225 0.00001 0.00000 0.00347 0.00350 0.00574 D37 0.04708 0.00029 0.00000 0.05388 0.05328 0.10036 D38 1.97611 0.00008 0.00000 0.03371 0.03373 2.00985 D39 -1.89902 0.00021 0.00000 0.04721 0.04728 -1.85174 D40 -2.11787 0.00048 0.00000 0.05470 0.05436 -2.06351 D41 -0.18884 0.00027 0.00000 0.03453 0.03482 -0.15402 D42 2.21921 0.00041 0.00000 0.04802 0.04837 2.26757 D43 2.21774 -0.00010 0.00000 0.05557 0.05425 2.27199 D44 -2.13641 -0.00031 0.00000 0.03540 0.03470 -2.10171 D45 0.27164 -0.00018 0.00000 0.04890 0.04825 0.31988 D46 -0.04489 -0.00050 0.00000 -0.05145 -0.05117 -0.09606 D47 -1.90362 -0.00188 0.00000 -0.01702 -0.01717 -1.92078 D48 1.82761 0.00134 0.00000 -0.06606 -0.06640 1.76121 D49 2.12923 -0.00188 0.00000 -0.07157 -0.07053 2.05869 D50 0.27050 -0.00327 0.00000 -0.03714 -0.03654 0.23397 D51 -2.28145 -0.00004 0.00000 -0.08618 -0.08577 -2.36722 D52 -2.22546 0.00138 0.00000 -0.03483 -0.03437 -2.25983 D53 2.19901 -0.00001 0.00000 -0.00039 -0.00037 2.19864 D54 -0.35295 0.00322 0.00000 -0.04943 -0.04961 -0.40255 Item Value Threshold Converged? Maximum Force 0.060363 0.000450 NO RMS Force 0.007840 0.000300 NO Maximum Displacement 0.174498 0.001800 NO RMS Displacement 0.057083 0.001200 NO Predicted change in Energy= 6.341002D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527910 -0.432465 -0.038210 2 6 0 0.589443 0.985743 -0.040750 3 6 0 1.842323 1.620977 0.015813 4 6 0 3.018979 0.871028 0.053317 5 6 0 2.958044 -0.525091 0.051813 6 6 0 1.720966 -1.170267 0.014290 7 6 0 -0.757062 -1.131259 -0.065367 8 6 0 -0.519341 1.899614 -0.078716 9 1 0 1.894211 2.709090 0.020326 10 1 0 3.983282 1.376117 0.082976 11 1 0 3.875204 -1.111931 0.080375 12 1 0 1.678105 -2.258711 0.019165 13 1 0 -0.986858 -1.654785 -0.997047 14 1 0 -0.817160 2.370247 -1.010569 15 8 0 -3.408768 0.268171 -1.116651 16 8 0 -3.262946 0.254965 1.392358 17 16 0 -2.652552 0.331654 0.098958 18 1 0 -0.911859 -1.828772 0.764389 19 1 0 -0.712115 2.550260 0.770546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419544 0.000000 3 C 2.438693 1.405856 0.000000 4 C 2.812987 2.434061 1.395832 0.000000 5 C 2.433564 2.810953 2.419036 1.397449 0.000000 6 C 1.403742 2.435520 2.793881 2.419348 1.395715 7 C 1.462944 2.509060 3.786581 4.275714 3.766057 8 C 2.556749 1.437360 2.379923 3.687157 4.241278 9 H 3.426306 2.162424 1.089360 2.155148 3.404799 10 H 3.901955 3.418457 2.155962 1.088980 2.160249 11 H 3.417619 3.900146 3.406693 2.160088 1.089211 12 H 2.159032 3.422756 3.883163 3.405052 2.155168 13 H 2.169783 3.220500 4.445308 4.850745 4.235394 14 H 3.257282 2.199075 2.947493 4.253877 4.874813 15 O 4.141420 4.202161 5.539541 6.561112 6.521569 16 O 4.109704 4.174773 5.461193 6.452529 6.411416 17 S 3.273840 3.310269 4.676876 5.697304 5.675827 18 H 2.160271 3.289931 4.477348 4.821413 4.145298 19 H 3.329924 2.190882 2.821054 4.153950 4.841944 6 7 8 9 10 6 C 0.000000 7 C 2.479615 0.000000 8 C 3.801552 3.040211 0.000000 9 H 3.883229 4.667428 2.547606 0.000000 10 H 3.406885 5.364682 4.535837 2.478903 0.000000 11 H 2.156041 4.634599 5.329798 4.304433 2.490396 12 H 1.089299 2.684834 4.704255 4.972500 4.304636 13 H 2.930848 1.093121 3.700765 5.327196 5.920736 14 H 4.475228 3.627336 1.085606 2.920461 5.022786 15 O 5.446311 3.177286 3.476737 5.947469 7.570275 16 O 5.363743 3.213414 3.520837 5.873795 7.448442 17 S 4.624997 2.400000 2.653424 5.131417 6.717549 18 H 2.815678 1.094979 3.842624 5.387007 5.890505 19 H 4.509338 3.775494 1.087082 2.716799 4.888571 11 12 13 14 15 11 H 0.000000 12 H 2.479133 0.000000 13 H 5.009509 2.915380 0.000000 14 H 5.944242 5.358540 4.028631 0.000000 15 O 7.509581 5.792364 3.094788 3.338624 0.000000 16 O 7.385316 5.711235 3.812739 4.028690 2.513278 17 S 6.685498 5.046875 2.814552 2.958983 1.433038 18 H 4.888528 2.729124 1.771596 4.559737 3.764311 19 H 5.910286 5.422539 4.569712 1.793268 4.005169 16 17 18 19 16 O 0.000000 17 S 1.432251 0.000000 18 H 3.203735 2.853112 0.000000 19 H 3.487372 3.023001 4.383589 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 -0.893699 0.700205 -0.066612 2 6 0 -0.941637 -0.718507 -0.058561 3 6 0 -2.187605 -1.365222 0.017293 4 6 0 -3.370882 -0.626262 0.063555 5 6 0 -3.323377 0.770328 0.051621 6 6 0 -2.093081 1.426970 -0.005077 7 6 0 0.384094 1.410991 -0.113887 8 6 0 0.175345 -1.622027 -0.103339 9 1 0 -2.228985 -2.453721 0.029988 10 1 0 -4.329874 -1.140285 0.108176 11 1 0 -4.245730 1.348599 0.086993 12 1 0 -2.060619 2.515780 -0.008280 13 1 0 0.597833 1.930084 -1.051848 14 1 0 0.466643 -2.096377 -1.035368 15 8 0 3.036514 0.029472 -1.186837 16 8 0 2.920213 0.059017 1.323575 17 16 0 2.295352 -0.032615 0.038081 18 1 0 0.541974 2.115790 0.709101 19 1 0 0.384374 -2.264791 0.748077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3608061 0.5294030 0.4767704 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 325.8933723651 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.003103 0.001303 0.005460 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.783425939885E-01 A.U. after 20 cycles NFock= 19 Conv=0.29D-08 -V/T= 1.0023 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 -0.022130575 0.007937316 -0.001088983 2 6 -0.000161072 0.000296653 -0.000249720 3 6 0.010227576 -0.002994497 0.002276563 4 6 -0.000025071 0.002005598 0.000026837 5 6 -0.000692456 -0.001460079 0.000072442 6 6 0.002343045 0.000162883 0.001812457 7 6 -0.027785048 0.007368341 0.001939478 8 6 -0.046850257 -0.010423834 0.001111345 9 1 0.000821565 -0.000011596 -0.000002023 10 1 -0.000087108 -0.000179622 -0.000136597 11 1 -0.000079574 0.000101000 -0.000153881 12 1 -0.000077590 0.000175269 -0.000085946 13 1 -0.004861621 0.010312929 0.001688143 14 1 -0.001819190 -0.008424007 0.000986130 15 8 0.008205179 0.001996608 0.005292817 16 8 0.007879920 0.001916104 -0.005937160 17 16 0.078382915 -0.011205439 -0.006348156 18 1 -0.003808852 0.008365328 -0.000740329 19 1 0.000518215 -0.005938955 -0.000463417 ------------------------------------------------------------------- Cartesian Forces: Max 0.078382915 RMS 0.013677358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060085648 RMS 0.008363813 Search for a saddle point. Step number 3 out of a maximum of 114 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 --- -0.03227 -0.00423 0.00311 0.00895 0.01055 Eigenvalues --- 0.01135 0.01236 0.01799 0.01938 0.01968 Eigenvalues --- 0.02487 0.02703 0.02724 0.02727 0.03032 Eigenvalues --- 0.03043 0.03115 0.03837 0.05043 0.05547 Eigenvalues --- 0.05637 0.05830 0.07017 0.08864 0.10851 Eigenvalues --- 0.10950 0.11312 0.11852 0.13450 0.15050 Eigenvalues --- 0.15435 0.16447 0.23848 0.23866 0.23917 Eigenvalues --- 0.25101 0.25724 0.26398 0.26468 0.27715 Eigenvalues --- 0.28097 0.35403 0.42232 0.45066 0.47176 Eigenvalues --- 0.47855 0.51766 0.53813 0.57676 0.69384 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D22 D19 A20 A31 1 0.91151 0.15832 0.15283 0.14670 -0.12638 A28 A22 A26 D21 A24 1 -0.08871 -0.08587 -0.08151 -0.07595 -0.07506 RFO step: Lambda0=3.259200161D-02 Lambda=-2.13098042D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.06188059 RMS(Int)= 0.00381672 Iteration 2 RMS(Cart)= 0.00373258 RMS(Int)= 0.00103713 Iteration 3 RMS(Cart)= 0.00001920 RMS(Int)= 0.00103695 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00103695 Iteration 1 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68255 0.00011 0.00000 0.00090 0.00092 2.68347 R2 2.65269 0.00242 0.00000 0.01443 0.01439 2.66708 R3 2.76456 -0.00938 0.00000 -0.02242 -0.02233 2.74224 R4 2.65668 0.00904 0.00000 0.01419 0.01415 2.67083 R5 2.71622 0.00367 0.00000 -0.01023 -0.01019 2.70603 R6 2.63774 -0.00163 0.00000 -0.01038 -0.01033 2.62741 R7 2.05859 0.00003 0.00000 0.00098 0.00098 2.05957 R8 2.64080 -0.00029 0.00000 0.00660 0.00669 2.64748 R9 2.05787 -0.00016 0.00000 -0.00026 -0.00026 2.05762 R10 2.63752 -0.00105 0.00000 -0.01007 -0.01003 2.62749 R11 2.05831 -0.00013 0.00000 0.00005 0.00005 2.05836 R12 2.05848 -0.00017 0.00000 0.00122 0.00122 2.05970 R13 2.06570 -0.00536 0.00000 -0.01357 -0.01357 2.05213 R14 4.53534 -0.06009 0.00000 0.00000 0.00000 4.53534 R15 2.06921 -0.00535 0.00000 -0.00861 -0.00861 2.06061 R16 2.05150 -0.00400 0.00000 -0.01480 -0.01480 2.03670 R17 5.01424 -0.05033 0.00000 0.22119 0.22102 5.23526 R18 2.05429 -0.00401 0.00000 -0.01037 -0.01037 2.04392 R19 2.70805 -0.00891 0.00000 -0.00736 -0.00736 2.70069 R20 2.70656 -0.00882 0.00000 -0.00852 -0.00852 2.69804 A1 2.08097 -0.00149 0.00000 -0.00967 -0.00958 2.07139 A2 2.11210 0.00724 0.00000 0.04055 0.03981 2.15191 A3 2.08996 -0.00576 0.00000 -0.03125 -0.03082 2.05914 A4 2.08286 -0.00208 0.00000 -0.00489 -0.00481 2.07806 A5 2.21656 -0.00938 0.00000 -0.00707 -0.00789 2.20867 A6 1.98367 0.01146 0.00000 0.01171 0.01228 1.99595 A7 2.10547 0.00135 0.00000 0.00953 0.00935 2.11482 A8 2.08742 0.00017 0.00000 -0.00863 -0.00856 2.07886 A9 2.09024 -0.00152 0.00000 -0.00101 -0.00096 2.08928 A10 2.09437 -0.00064 0.00000 -0.00385 -0.00385 2.09052 A11 2.09209 0.00044 0.00000 0.00477 0.00477 2.09685 A12 2.09673 0.00020 0.00000 -0.00092 -0.00092 2.09581 A13 2.09496 0.00024 0.00000 -0.00279 -0.00280 2.09217 A14 2.09615 -0.00016 0.00000 -0.00145 -0.00145 2.09470 A15 2.09207 -0.00008 0.00000 0.00424 0.00425 2.09632 A16 2.10756 0.00261 0.00000 0.01131 0.01115 2.11871 A17 2.08508 -0.00140 0.00000 -0.00938 -0.00932 2.07576 A18 2.09053 -0.00122 0.00000 -0.00198 -0.00192 2.08861 A19 2.01444 0.00497 0.00000 0.04128 0.03992 2.05436 A20 1.98371 -0.00763 0.00000 0.00962 0.00927 1.99297 A21 1.99806 0.00430 0.00000 0.01065 0.01050 2.00856 A22 1.75611 -0.00331 0.00000 -0.08409 -0.08272 1.67339 A23 1.88711 0.00235 0.00000 0.04040 0.03717 1.92428 A24 1.79748 -0.00223 0.00000 -0.03530 -0.03597 1.76151 A25 2.10590 0.00121 0.00000 0.03365 0.02696 2.13286 A26 1.81594 -0.00579 0.00000 -0.03213 -0.03232 1.78362 A27 2.09059 -0.00003 0.00000 0.00321 0.00093 2.09151 A28 1.66403 -0.00095 0.00000 -0.10946 -0.10860 1.55543 A29 1.94171 0.00241 0.00000 0.05270 0.04825 1.98996 A30 1.73027 0.00090 0.00000 -0.01741 -0.01695 1.71332 A31 1.28769 0.01543 0.00000 -0.02187 -0.02320 1.26450 A32 1.90889 -0.00521 0.00000 -0.03821 -0.03808 1.87081 A33 1.94527 -0.00478 0.00000 0.00302 0.00300 1.94827 A34 1.97536 -0.00518 0.00000 -0.03079 -0.03097 1.94439 A35 2.02054 -0.00480 0.00000 0.02391 0.02338 2.04392 A36 2.13977 0.00692 0.00000 0.03322 0.03308 2.17285 D1 -0.00531 -0.00002 0.00000 -0.00467 -0.00498 -0.01029 D2 -3.13145 0.00025 0.00000 0.01678 0.01576 -3.11570 D3 3.11715 -0.00029 0.00000 -0.02788 -0.02839 3.08877 D4 -0.00899 -0.00003 0.00000 -0.00644 -0.00765 -0.01664 D5 -0.00986 -0.00015 0.00000 -0.01116 -0.01073 -0.02059 D6 3.13870 0.00003 0.00000 -0.00200 -0.00169 3.13701 D7 -3.13256 -0.00002 0.00000 0.01096 0.01065 -3.12192 D8 0.01599 0.00015 0.00000 0.02012 0.01968 0.03568 D9 1.92007 -0.00673 0.00000 -0.13684 -0.13835 1.78172 D10 -0.09624 -0.00029 0.00000 -0.06262 -0.06400 -0.16024 D11 -2.15529 0.00520 0.00000 -0.03097 -0.03100 -2.18629 D12 -1.24075 -0.00695 0.00000 -0.15994 -0.16138 -1.40213 D13 3.02612 -0.00052 0.00000 -0.08572 -0.08703 2.93909 D14 0.96707 0.00498 0.00000 -0.05406 -0.05403 0.91304 D15 0.01728 0.00019 0.00000 0.01776 0.01782 0.03511 D16 -3.13501 0.00008 0.00000 0.00564 0.00563 -3.12938 D17 -3.13778 -0.00020 0.00000 -0.00107 -0.00062 -3.13839 D18 -0.00688 -0.00031 0.00000 -0.01320 -0.01281 -0.01970 D19 -1.74028 0.00475 0.00000 0.19941 0.20102 -1.53926 D20 0.09340 0.00014 0.00000 0.05636 0.05593 0.14934 D21 2.00239 -0.00277 0.00000 0.01390 0.01350 2.01589 D22 1.41601 0.00510 0.00000 0.21993 0.22104 1.63705 D23 -3.03349 0.00048 0.00000 0.07689 0.07595 -2.95754 D24 -1.12451 -0.00243 0.00000 0.03442 0.03352 -1.09099 D25 -0.01410 -0.00019 0.00000 -0.01499 -0.01484 -0.02894 D26 3.12671 -0.00018 0.00000 -0.01642 -0.01644 3.11027 D27 3.13821 -0.00009 0.00000 -0.00280 -0.00253 3.13568 D28 -0.00416 -0.00008 0.00000 -0.00423 -0.00413 -0.00829 D29 -0.00122 0.00002 0.00000 -0.00103 -0.00112 -0.00233 D30 3.14088 -0.00001 0.00000 -0.00174 -0.00188 3.13899 D31 3.14116 0.00000 0.00000 0.00040 0.00048 -3.14155 D32 0.00007 -0.00002 0.00000 -0.00030 -0.00029 -0.00022 D33 0.01323 0.00018 0.00000 0.01418 0.01401 0.02724 D34 -3.13535 0.00000 0.00000 0.00497 0.00488 -3.13047 D35 -3.12886 0.00021 0.00000 0.01488 0.01477 -3.11409 D36 0.00574 0.00003 0.00000 0.00567 0.00564 0.01139 D37 0.10036 0.00072 0.00000 0.06116 0.06038 0.16074 D38 2.00985 0.00028 0.00000 0.02916 0.02937 2.03921 D39 -1.85174 0.00046 0.00000 0.04238 0.04245 -1.80930 D40 -2.06351 0.00085 0.00000 0.06125 0.06072 -2.00279 D41 -0.15402 0.00041 0.00000 0.02925 0.02970 -0.12432 D42 2.26757 0.00059 0.00000 0.04247 0.04278 2.31036 D43 2.27199 0.00007 0.00000 0.05557 0.05397 2.32595 D44 -2.10171 -0.00038 0.00000 0.02358 0.02295 -2.07876 D45 0.31988 -0.00020 0.00000 0.03679 0.03603 0.35591 D46 -0.09606 -0.00111 0.00000 -0.05877 -0.05857 -0.15463 D47 -1.92078 -0.00200 0.00000 -0.01439 -0.01515 -1.93593 D48 1.76121 0.00074 0.00000 -0.06837 -0.06919 1.69203 D49 2.05869 -0.00177 0.00000 -0.07135 -0.06974 1.98895 D50 0.23397 -0.00266 0.00000 -0.02697 -0.02632 0.20765 D51 -2.36722 0.00008 0.00000 -0.08095 -0.08035 -2.44757 D52 -2.25983 0.00065 0.00000 -0.04349 -0.04224 -2.30207 D53 2.19864 -0.00024 0.00000 0.00089 0.00118 2.19982 D54 -0.40255 0.00250 0.00000 -0.05309 -0.05286 -0.45541 Item Value Threshold Converged? Maximum Force 0.049087 0.000450 NO RMS Force 0.005957 0.000300 NO Maximum Displacement 0.214368 0.001800 NO RMS Displacement 0.063805 0.001200 NO Predicted change in Energy= 3.674473D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516085 -0.394815 -0.074460 2 6 0 0.607065 1.022294 -0.078315 3 6 0 1.879335 1.628892 0.026111 4 6 0 3.038372 0.863616 0.090194 5 6 0 2.950057 -0.534579 0.086284 6 6 0 1.704787 -1.149644 0.021213 7 6 0 -0.744726 -1.112221 -0.112704 8 6 0 -0.484905 1.946721 -0.138081 9 1 0 1.949062 2.716500 0.034814 10 1 0 4.011799 1.348835 0.141020 11 1 0 3.855687 -1.137909 0.133906 12 1 0 1.639369 -2.237598 0.028893 13 1 0 -1.052883 -1.541347 -1.061467 14 1 0 -0.896186 2.290176 -1.073223 15 8 0 -3.438851 0.195500 -1.040790 16 8 0 -3.227877 0.163142 1.478437 17 16 0 -2.678288 0.281916 0.166076 18 1 0 -0.891352 -1.832483 0.692746 19 1 0 -0.676747 2.607589 0.696364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420032 0.000000 3 C 2.442121 1.413343 0.000000 4 C 2.823595 2.442299 1.390367 0.000000 5 C 2.443275 2.817900 2.414679 1.400988 0.000000 6 C 1.411358 2.435614 2.784018 2.415870 1.390409 7 C 1.451130 2.526791 3.797191 4.272812 3.744955 8 C 2.547317 1.431970 2.391152 3.693062 4.243366 9 H 3.427192 2.164276 1.089876 2.150079 3.402081 10 H 3.912385 3.427382 2.153842 1.088844 2.162762 11 H 3.427615 3.907053 3.401878 2.162411 1.089238 12 H 2.160624 3.421117 3.873931 3.402719 2.149761 13 H 2.179536 3.208468 4.453217 4.883496 4.284209 14 H 3.193935 2.203890 3.057670 4.343887 4.910936 15 O 4.113853 4.240210 5.610347 6.609078 6.528511 16 O 4.091462 4.227103 5.508293 6.456296 6.371167 17 S 3.274118 3.376601 4.754563 5.746680 5.687821 18 H 2.153224 3.315048 4.483551 4.803618 4.099850 19 H 3.321363 2.182078 2.817915 4.148613 4.837265 6 7 8 9 10 6 C 0.000000 7 C 2.453456 0.000000 8 C 3.795735 3.070061 0.000000 9 H 3.873878 4.683733 2.558642 0.000000 10 H 3.402801 5.361501 4.544855 2.477230 0.000000 11 H 2.153883 4.607089 5.331947 4.301338 2.491650 12 H 1.089946 2.640157 4.695630 4.963772 4.301569 13 H 2.988373 1.085938 3.652651 5.323793 5.954001 14 H 4.449181 3.538621 1.077777 3.083007 5.142841 15 O 5.421648 3.135249 3.550698 6.044996 7.631450 16 O 5.308303 3.213148 3.649408 5.950158 7.457041 17 S 4.613209 2.400000 2.770382 5.230373 6.774674 18 H 2.767157 1.090425 3.890740 5.403154 5.870781 19 H 4.499370 3.807387 1.081596 2.710053 4.886239 11 12 13 14 15 11 H 0.000000 12 H 2.476371 0.000000 13 H 5.068110 2.986950 0.000000 14 H 5.982410 5.305133 3.834744 0.000000 15 O 7.507874 5.731710 2.951255 3.294521 0.000000 16 O 7.326485 5.617367 3.753264 4.058575 2.528253 17 S 6.686537 5.000893 2.733696 2.957171 1.429143 18 H 4.830022 2.647520 1.785529 4.484974 3.688850 19 H 5.906613 5.411631 4.521627 1.811171 4.057720 16 17 18 19 16 O 0.000000 17 S 1.427742 0.000000 18 H 3.171621 2.818015 0.000000 19 H 3.618732 3.113860 4.445257 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 -0.869835 0.664420 -0.122343 2 6 0 -0.973654 -0.751622 -0.099132 3 6 0 -2.249060 -1.344335 0.040751 4 6 0 -3.399671 -0.567222 0.113618 5 6 0 -3.298840 0.829797 0.083035 6 6 0 -2.049581 1.431924 -0.017134 7 6 0 0.396408 1.369195 -0.197823 8 6 0 0.108555 -1.687149 -0.163542 9 1 0 -2.328413 -2.430918 0.070220 10 1 0 -4.376256 -1.042327 0.191959 11 1 0 -4.197886 1.442332 0.137426 12 1 0 -1.974213 2.519183 -0.030149 13 1 0 0.689818 1.778580 -1.159891 14 1 0 0.498360 -2.050917 -1.100200 15 8 0 3.059967 0.020096 -1.154467 16 8 0 2.898583 0.098949 1.367398 17 16 0 2.322395 -0.037849 0.068267 18 1 0 0.565244 2.102176 0.591646 19 1 0 0.310703 -2.334934 0.678693 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3349268 0.5250304 0.4737878 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 325.5206833756 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.006260 0.001161 0.005203 Ang= 0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.812397413050E-01 A.U. after 20 cycles NFock= 19 Conv=0.86D-08 -V/T= 1.0024 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 -0.018844920 0.003110633 -0.003612342 2 6 -0.005320338 0.004443409 -0.002114283 3 6 0.010398112 -0.002077814 0.005383727 4 6 -0.001731389 0.005172923 -0.000001760 5 6 -0.002494606 -0.004426086 0.000091995 6 6 0.005667126 -0.000470280 0.004763082 7 6 -0.023139683 0.009187666 0.003394124 8 6 -0.030282365 -0.014220740 0.002163733 9 1 0.000432630 0.000043949 -0.000067674 10 1 0.000021205 -0.000124881 -0.000323801 11 1 0.000037613 0.000057283 -0.000370503 12 1 -0.000045977 0.000038018 -0.000199839 13 1 -0.004669330 0.009497390 0.000672570 14 1 -0.003496239 -0.007855952 0.000596929 15 8 0.004672292 0.001719508 0.002690883 16 8 0.004934756 0.001388572 -0.003038878 17 16 0.062790186 -0.008626280 -0.008047569 18 1 -0.001634264 0.003867734 -0.000809848 19 1 0.002705192 -0.000725053 -0.001170548 ------------------------------------------------------------------- Cartesian Forces: Max 0.062790186 RMS 0.010923811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047850926 RMS 0.006424876 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03526 -0.00762 0.00310 0.00894 0.01003 Eigenvalues --- 0.01134 0.01236 0.01793 0.01925 0.01963 Eigenvalues --- 0.02482 0.02703 0.02723 0.02725 0.03041 Eigenvalues --- 0.03070 0.03130 0.03828 0.04984 0.05416 Eigenvalues --- 0.05523 0.05726 0.07001 0.08815 0.10847 Eigenvalues --- 0.10950 0.11301 0.11703 0.13315 0.15042 Eigenvalues --- 0.15422 0.16432 0.23768 0.23847 0.23914 Eigenvalues --- 0.25086 0.25723 0.26396 0.26466 0.27706 Eigenvalues --- 0.28096 0.35184 0.42009 0.45066 0.47125 Eigenvalues --- 0.47855 0.51754 0.53803 0.57650 0.69339 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D22 D19 A20 A31 1 0.88086 0.20743 0.19500 0.14271 -0.12749 A28 A22 D12 A26 D54 1 -0.11682 -0.10368 -0.08355 -0.07818 -0.07306 RFO step: Lambda0=1.714638213D-02 Lambda=-2.69842301D-02. 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)= 0.07052433 RMS(Int)= 0.00911567 Iteration 2 RMS(Cart)= 0.00897087 RMS(Int)= 0.00120351 Iteration 3 RMS(Cart)= 0.00017182 RMS(Int)= 0.00118853 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00118853 Iteration 1 RMS(Cart)= 0.00002705 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68347 0.00176 0.00000 0.00184 0.00180 2.68527 R2 2.66708 0.00443 0.00000 0.03227 0.03222 2.69930 R3 2.74224 -0.00832 0.00000 -0.03994 -0.03973 2.70251 R4 2.67083 0.00820 0.00000 0.03248 0.03241 2.70324 R5 2.70603 -0.00249 0.00000 -0.02982 -0.02992 2.67611 R6 2.62741 -0.00308 0.00000 -0.02837 -0.02831 2.59910 R7 2.05957 0.00007 0.00000 0.00120 0.00120 2.06076 R8 2.64748 0.00286 0.00000 0.02517 0.02530 2.67279 R9 2.05762 -0.00005 0.00000 0.00020 0.00020 2.05782 R10 2.62749 -0.00244 0.00000 -0.02703 -0.02696 2.60053 R11 2.05836 -0.00002 0.00000 0.00054 0.00054 2.05891 R12 2.05970 -0.00004 0.00000 0.00155 0.00155 2.06125 R13 2.05213 -0.00302 0.00000 -0.01140 -0.01140 2.04072 R14 4.53534 -0.04785 0.00000 0.00000 0.00000 4.53534 R15 2.06061 -0.00293 0.00000 -0.00298 -0.00298 2.05763 R16 2.03670 -0.00169 0.00000 -0.00720 -0.00720 2.02950 R17 5.23526 -0.03746 0.00000 0.15719 0.15691 5.39217 R18 2.04392 -0.00183 0.00000 -0.00093 -0.00093 2.04299 R19 2.70069 -0.00486 0.00000 -0.00468 -0.00468 2.69600 R20 2.69804 -0.00481 0.00000 -0.00669 -0.00669 2.69135 A1 2.07139 -0.00142 0.00000 -0.01164 -0.01153 2.05986 A2 2.15191 0.00424 0.00000 0.03205 0.03076 2.18267 A3 2.05914 -0.00285 0.00000 -0.02173 -0.02111 2.03802 A4 2.07806 -0.00133 0.00000 -0.00663 -0.00643 2.07163 A5 2.20867 -0.00640 0.00000 -0.00945 -0.01107 2.19760 A6 1.99595 0.00772 0.00000 0.01506 0.01600 2.01195 A7 2.11482 0.00069 0.00000 0.00940 0.00907 2.12390 A8 2.07886 0.00008 0.00000 -0.01539 -0.01529 2.06356 A9 2.08928 -0.00078 0.00000 0.00563 0.00571 2.09499 A10 2.09052 -0.00002 0.00000 -0.00234 -0.00241 2.08811 A11 2.09685 0.00012 0.00000 0.01064 0.01067 2.10752 A12 2.09581 -0.00011 0.00000 -0.00830 -0.00827 2.08755 A13 2.09217 0.00060 0.00000 -0.00081 -0.00085 2.09131 A14 2.09470 -0.00036 0.00000 -0.00873 -0.00871 2.08599 A15 2.09632 -0.00024 0.00000 0.00954 0.00956 2.10588 A16 2.11871 0.00147 0.00000 0.01092 0.01064 2.12935 A17 2.07576 -0.00080 0.00000 -0.01513 -0.01505 2.06071 A18 2.08861 -0.00067 0.00000 0.00397 0.00404 2.09265 A19 2.05436 0.00344 0.00000 0.05669 0.05408 2.10844 A20 1.99297 -0.00470 0.00000 0.00349 0.00337 1.99634 A21 2.00856 0.00202 0.00000 0.00117 0.00070 2.00926 A22 1.67339 -0.00332 0.00000 -0.10863 -0.10668 1.56671 A23 1.92428 0.00167 0.00000 0.03200 0.02869 1.95297 A24 1.76151 -0.00099 0.00000 -0.01291 -0.01336 1.74815 A25 2.13286 0.00101 0.00000 0.03823 0.02995 2.16280 A26 1.78362 -0.00389 0.00000 -0.02342 -0.02334 1.76028 A27 2.09151 -0.00103 0.00000 -0.01095 -0.01191 2.07960 A28 1.55543 -0.00203 0.00000 -0.15003 -0.14813 1.40730 A29 1.98996 0.00159 0.00000 0.02839 0.02646 2.01642 A30 1.71332 0.00237 0.00000 0.03362 0.03398 1.74731 A31 1.26450 0.01036 0.00000 -0.02336 -0.02514 1.23936 A32 1.87081 -0.00375 0.00000 -0.05225 -0.05241 1.81840 A33 1.94827 -0.00295 0.00000 0.01625 0.01619 1.96445 A34 1.94439 -0.00377 0.00000 -0.05083 -0.05120 1.89319 A35 2.04392 -0.00272 0.00000 0.04186 0.04126 2.08518 A36 2.17285 0.00465 0.00000 0.03308 0.03315 2.20600 D1 -0.01029 0.00000 0.00000 -0.00232 -0.00256 -0.01285 D2 -3.11570 0.00053 0.00000 0.03388 0.03273 -3.08297 D3 3.08877 -0.00059 0.00000 -0.04040 -0.04070 3.04807 D4 -0.01664 -0.00005 0.00000 -0.00419 -0.00540 -0.02205 D5 -0.02059 -0.00036 0.00000 -0.02061 -0.02017 -0.04076 D6 3.13701 0.00003 0.00000 -0.00341 -0.00308 3.13393 D7 -3.12192 0.00002 0.00000 0.01412 0.01352 -3.10840 D8 0.03568 0.00041 0.00000 0.03132 0.03061 0.06629 D9 1.78172 -0.00654 0.00000 -0.18003 -0.18195 1.59977 D10 -0.16024 -0.00103 0.00000 -0.07794 -0.07900 -0.23924 D11 -2.18629 0.00229 0.00000 -0.06430 -0.06434 -2.25063 D12 -1.40213 -0.00709 0.00000 -0.21764 -0.21946 -1.62159 D13 2.93909 -0.00158 0.00000 -0.11555 -0.11650 2.82259 D14 0.91304 0.00174 0.00000 -0.10191 -0.10184 0.81120 D15 0.03511 0.00040 0.00000 0.02420 0.02416 0.05926 D16 -3.12938 0.00012 0.00000 0.00585 0.00590 -3.12348 D17 -3.13839 -0.00034 0.00000 -0.00816 -0.00794 3.13685 D18 -0.01970 -0.00061 0.00000 -0.02651 -0.02620 -0.04589 D19 -1.53926 0.00531 0.00000 0.24929 0.25084 -1.28842 D20 0.14934 0.00056 0.00000 0.06237 0.06222 0.21156 D21 2.01589 0.00045 0.00000 0.08343 0.08346 2.09934 D22 1.63705 0.00597 0.00000 0.28440 0.28546 1.92251 D23 -2.95754 0.00122 0.00000 0.09747 0.09684 -2.86070 D24 -1.09099 0.00111 0.00000 0.11854 0.11807 -0.97292 D25 -0.02894 -0.00042 0.00000 -0.02313 -0.02299 -0.05193 D26 3.11027 -0.00042 0.00000 -0.02550 -0.02552 3.08475 D27 3.13568 -0.00015 0.00000 -0.00440 -0.00414 3.13154 D28 -0.00829 -0.00016 0.00000 -0.00677 -0.00667 -0.01496 D29 -0.00233 0.00003 0.00000 -0.00018 -0.00021 -0.00254 D30 3.13899 -0.00005 0.00000 -0.00298 -0.00312 3.13587 D31 -3.14155 0.00003 0.00000 0.00217 0.00227 -3.13929 D32 -0.00022 -0.00004 0.00000 -0.00064 -0.00065 -0.00087 D33 0.02724 0.00040 0.00000 0.02230 0.02211 0.04935 D34 -3.13047 0.00001 0.00000 0.00480 0.00455 -3.12592 D35 -3.11409 0.00048 0.00000 0.02511 0.02507 -3.08902 D36 0.01139 0.00009 0.00000 0.00761 0.00750 0.01889 D37 0.16074 0.00137 0.00000 0.07102 0.07013 0.23087 D38 2.03921 0.00053 0.00000 0.02347 0.02405 2.06326 D39 -1.80930 0.00074 0.00000 0.03519 0.03540 -1.77390 D40 -2.00279 0.00136 0.00000 0.06921 0.06798 -1.93481 D41 -0.12432 0.00052 0.00000 0.02166 0.02190 -0.10241 D42 2.31036 0.00074 0.00000 0.03338 0.03325 2.34361 D43 2.32595 0.00065 0.00000 0.06563 0.06383 2.38978 D44 -2.07876 -0.00020 0.00000 0.01809 0.01775 -2.06101 D45 0.35591 0.00002 0.00000 0.02980 0.02909 0.38501 D46 -0.15463 -0.00184 0.00000 -0.06761 -0.06765 -0.22228 D47 -1.93593 -0.00206 0.00000 -0.01450 -0.01612 -1.95205 D48 1.69203 -0.00010 0.00000 -0.06715 -0.06860 1.62343 D49 1.98895 -0.00177 0.00000 -0.06815 -0.06495 1.92400 D50 0.20765 -0.00200 0.00000 -0.01504 -0.01342 0.19423 D51 -2.44757 -0.00004 0.00000 -0.06769 -0.06591 -2.51348 D52 -2.30207 -0.00035 0.00000 -0.06041 -0.05913 -2.36120 D53 2.19982 -0.00058 0.00000 -0.00729 -0.00760 2.19222 D54 -0.45541 0.00138 0.00000 -0.05994 -0.06008 -0.51549 Item Value Threshold Converged? Maximum Force 0.036378 0.000450 NO RMS Force 0.004408 0.000300 NO Maximum Displacement 0.268302 0.001800 NO RMS Displacement 0.075452 0.001200 NO Predicted change in Energy=-5.996056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501747 -0.365229 -0.127080 2 6 0 0.616584 1.051100 -0.131856 3 6 0 1.911002 1.635837 0.038075 4 6 0 3.045284 0.864114 0.135688 5 6 0 2.934504 -0.545910 0.131092 6 6 0 1.694611 -1.134681 0.032195 7 6 0 -0.730334 -1.089651 -0.176018 8 6 0 -0.456986 1.971262 -0.210546 9 1 0 1.988133 2.723543 0.050451 10 1 0 4.028335 1.326293 0.211922 11 1 0 3.834765 -1.155345 0.203114 12 1 0 1.606481 -2.221822 0.043295 13 1 0 -1.152640 -1.399367 -1.120435 14 1 0 -1.016214 2.164484 -1.106833 15 8 0 -3.436899 0.149760 -0.958346 16 8 0 -3.178281 0.077556 1.572029 17 16 0 -2.680766 0.243071 0.247857 18 1 0 -0.848648 -1.852864 0.591511 19 1 0 -0.600874 2.682435 0.590902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420985 0.000000 3 C 2.453067 1.430493 0.000000 4 C 2.837237 2.450536 1.375384 0.000000 5 C 2.453080 2.827072 2.411686 1.414377 0.000000 6 C 1.428408 2.442682 2.778962 2.414583 1.376142 7 C 1.430107 2.529616 3.801418 4.262588 3.717662 8 C 2.526920 1.416137 2.404515 3.689384 4.237343 9 H 3.432400 2.170587 1.090508 2.140634 3.404622 10 H 3.925939 3.440052 2.146891 1.088949 2.169827 11 H 3.441267 3.916286 3.393935 2.169341 1.089526 12 H 2.167119 3.423828 3.869663 3.406126 2.140101 13 H 2.189336 3.179974 4.465480 4.931913 4.358836 14 H 3.108628 2.203686 3.187299 4.441913 4.948421 15 O 4.058220 4.233937 5.639266 6.612557 6.501200 16 O 4.077455 4.272238 5.539139 6.435411 6.311193 17 S 3.261747 3.416081 4.802930 5.760723 5.671629 18 H 2.133776 3.332143 4.482521 4.769953 4.028940 19 H 3.319566 2.160054 2.776780 4.099753 4.809629 6 7 8 9 10 6 C 0.000000 7 C 2.434284 0.000000 8 C 3.786182 3.073288 0.000000 9 H 3.869416 4.688476 2.571508 0.000000 10 H 3.396317 5.350909 4.551107 2.478065 0.000000 11 H 2.147068 4.581287 5.325966 4.298736 2.489192 12 H 1.090764 2.605881 4.680201 4.960076 4.299179 13 H 3.083091 1.079903 3.559912 5.313551 6.003908 14 H 4.419326 3.396695 1.073965 3.267713 5.281018 15 O 5.381761 3.077932 3.571688 6.088760 7.647449 16 O 5.252208 3.226528 3.764192 6.000691 7.439393 17 S 4.592236 2.400000 2.853414 5.290588 6.796080 18 H 2.701257 1.088849 3.926911 5.411430 5.834047 19 H 4.489073 3.851435 1.081105 2.645134 4.838628 11 12 13 14 15 11 H 0.000000 12 H 2.475513 0.000000 13 H 5.165804 3.105390 0.000000 14 H 6.022393 5.238416 3.566488 0.000000 15 O 7.478595 5.662452 2.764762 3.152916 0.000000 16 O 7.250985 5.524320 3.678843 4.025681 2.544581 17 S 6.664061 4.949548 2.627736 2.880581 1.426664 18 H 4.750973 2.542505 1.796894 4.364807 3.620994 19 H 5.878250 5.405925 4.460294 1.822932 4.105807 16 17 18 19 16 O 0.000000 17 S 1.424201 0.000000 18 H 3.180429 2.804941 0.000000 19 H 3.793552 3.223992 4.542062 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 -0.842967 0.632187 -0.199177 2 6 0 -0.991680 -0.780144 -0.150159 3 6 0 -2.294329 -1.326189 0.076232 4 6 0 -3.406621 -0.523546 0.177478 5 6 0 -3.262379 0.882259 0.119434 6 6 0 -2.012099 1.436180 -0.034635 7 6 0 0.404169 1.323581 -0.307970 8 6 0 0.056937 -1.728915 -0.225520 9 1 0 -2.397026 -2.410538 0.129599 10 1 0 -4.397859 -0.958176 0.297291 11 1 0 -4.145415 1.516046 0.194454 12 1 0 -1.897755 2.520514 -0.064833 13 1 0 0.806690 1.589400 -1.274152 14 1 0 0.585647 -1.967288 -1.129425 15 8 0 3.056996 -0.009426 -1.119923 16 8 0 2.872321 0.157849 1.412429 17 16 0 2.333498 -0.041560 0.109259 18 1 0 0.562477 2.110053 0.428231 19 1 0 0.206561 -2.414913 0.596555 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3042994 0.5250085 0.4750727 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 325.6229845301 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.010187 0.001052 0.004124 Ang= 1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.732465778356E-01 A.U. after 20 cycles NFock= 19 Conv=0.49D-08 -V/T= 1.0022 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 -0.023219603 -0.007889914 -0.008211160 2 6 -0.017270765 0.016759721 -0.006409021 3 6 0.013649948 -0.000128801 0.010312300 4 6 -0.003306194 0.011007750 -0.000109429 5 6 -0.004887961 -0.010080054 -0.000041190 6 6 0.011117064 -0.002507733 0.010199277 7 6 -0.003164949 0.006087278 0.003131170 8 6 -0.006415818 -0.016341703 0.002799306 9 1 -0.000011779 0.000193435 -0.000161287 10 1 0.000226876 -0.000178050 -0.000459970 11 1 0.000236332 0.000104188 -0.000597365 12 1 -0.000116012 -0.000124465 -0.000319907 13 1 -0.006818870 0.011331798 0.000539282 14 1 -0.006805444 -0.009720918 0.002668984 15 8 0.002075243 0.001285712 0.000726288 16 8 0.003242506 0.000427214 -0.000787329 17 16 0.036063977 -0.003856196 -0.005859648 18 1 0.000284852 -0.001412420 -0.002699191 19 1 0.005120597 0.005043159 -0.004721111 ------------------------------------------------------------------- Cartesian Forces: Max 0.036063977 RMS 0.008605548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027292890 RMS 0.004853076 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04291 -0.00936 0.00311 0.00893 0.00943 Eigenvalues --- 0.01134 0.01235 0.01786 0.01904 0.01961 Eigenvalues --- 0.02475 0.02700 0.02713 0.02724 0.03040 Eigenvalues --- 0.03072 0.03179 0.03818 0.04883 0.05232 Eigenvalues --- 0.05336 0.05658 0.06981 0.08758 0.10837 Eigenvalues --- 0.10949 0.11279 0.11419 0.13054 0.15023 Eigenvalues --- 0.15400 0.16386 0.23683 0.23847 0.23910 Eigenvalues --- 0.25061 0.25721 0.26394 0.26462 0.27694 Eigenvalues --- 0.28095 0.34826 0.41591 0.45066 0.47051 Eigenvalues --- 0.47855 0.51726 0.53779 0.57587 0.69243 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D22 D19 A28 D12 1 0.81114 0.26230 0.24282 -0.14757 -0.14620 A22 A20 A31 D9 D14 1 -0.13180 0.12787 -0.12138 -0.12038 -0.10366 RFO step: Lambda0=5.654916749D-04 Lambda=-3.68892079D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.06980189 RMS(Int)= 0.00352857 Iteration 2 RMS(Cart)= 0.00351573 RMS(Int)= 0.00076312 Iteration 3 RMS(Cart)= 0.00000985 RMS(Int)= 0.00076304 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076304 Iteration 1 RMS(Cart)= 0.00002278 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68527 0.00980 0.00000 0.01750 0.01741 2.70268 R2 2.69930 0.00906 0.00000 0.03704 0.03701 2.73631 R3 2.70251 -0.01271 0.00000 -0.05437 -0.05456 2.64795 R4 2.70324 0.01076 0.00000 0.03827 0.03825 2.74149 R5 2.67611 -0.01334 0.00000 -0.04024 -0.04009 2.63602 R6 2.59910 -0.00438 0.00000 -0.03164 -0.03162 2.56747 R7 2.06076 0.00019 0.00000 0.00068 0.00068 2.06144 R8 2.67279 0.00891 0.00000 0.03534 0.03540 2.70819 R9 2.05782 0.00010 0.00000 0.00041 0.00041 2.05822 R10 2.60053 -0.00394 0.00000 -0.03055 -0.03051 2.57002 R11 2.05891 0.00010 0.00000 0.00043 0.00043 2.05934 R12 2.06125 0.00013 0.00000 0.00072 0.00072 2.06196 R13 2.04072 -0.00106 0.00000 -0.00366 -0.00366 2.03706 R14 4.53534 -0.02729 0.00000 0.00000 0.00000 4.53534 R15 2.05763 -0.00094 0.00000 0.00231 0.00231 2.05994 R16 2.02950 -0.00043 0.00000 0.00560 0.00560 2.03510 R17 5.39217 -0.02171 0.00000 -0.20467 -0.20447 5.18770 R18 2.04299 -0.00086 0.00000 0.00791 0.00791 2.05090 R19 2.69600 -0.00180 0.00000 -0.00138 -0.00138 2.69463 R20 2.69135 -0.00191 0.00000 -0.00369 -0.00369 2.68766 A1 2.05986 -0.00169 0.00000 -0.00653 -0.00642 2.05344 A2 2.18267 0.00214 0.00000 0.00012 -0.00102 2.18164 A3 2.03802 -0.00052 0.00000 0.00433 0.00500 2.04302 A4 2.07163 -0.00167 0.00000 -0.00932 -0.00925 2.06238 A5 2.19760 -0.00253 0.00000 -0.00609 -0.00677 2.19084 A6 2.01195 0.00414 0.00000 0.01366 0.01387 2.02582 A7 2.12390 0.00009 0.00000 0.00553 0.00540 2.12929 A8 2.06356 -0.00011 0.00000 -0.01504 -0.01500 2.04856 A9 2.09499 0.00001 0.00000 0.00915 0.00921 2.10420 A10 2.08811 0.00127 0.00000 0.00232 0.00226 2.09036 A11 2.10752 -0.00039 0.00000 0.01041 0.01044 2.11796 A12 2.08755 -0.00088 0.00000 -0.01273 -0.01269 2.07485 A13 2.09131 0.00157 0.00000 0.00257 0.00254 2.09385 A14 2.08599 -0.00099 0.00000 -0.01243 -0.01241 2.07358 A15 2.10588 -0.00059 0.00000 0.00985 0.00987 2.11575 A16 2.12935 0.00038 0.00000 0.00403 0.00383 2.13318 A17 2.06071 -0.00035 0.00000 -0.01339 -0.01333 2.04738 A18 2.09265 -0.00005 0.00000 0.00893 0.00897 2.10162 A19 2.10844 0.00309 0.00000 0.04350 0.03946 2.14790 A20 1.99634 -0.00350 0.00000 -0.04921 -0.04902 1.94732 A21 2.00926 0.00086 0.00000 0.00347 0.00355 2.01281 A22 1.56671 -0.00424 0.00000 -0.07041 -0.06975 1.49696 A23 1.95297 0.00089 0.00000 0.01006 0.00994 1.96291 A24 1.74815 0.00072 0.00000 0.03845 0.03929 1.78744 A25 2.16280 0.00103 0.00000 0.01787 0.01692 2.17973 A26 1.76028 -0.00247 0.00000 0.00877 0.00815 1.76843 A27 2.07960 -0.00123 0.00000 -0.01730 -0.01871 2.06089 A28 1.40730 -0.00400 0.00000 -0.09398 -0.09233 1.31496 A29 2.01642 0.00078 0.00000 0.00160 0.00401 2.02043 A30 1.74731 0.00451 0.00000 0.07940 0.07908 1.82639 A31 1.23936 0.00542 0.00000 0.02198 0.02086 1.26022 A32 1.81840 -0.00280 0.00000 -0.04111 -0.04099 1.77740 A33 1.96445 -0.00113 0.00000 0.01872 0.01864 1.98310 A34 1.89319 -0.00298 0.00000 -0.05157 -0.05094 1.84225 A35 2.08518 -0.00066 0.00000 0.02813 0.02747 2.11266 A36 2.20600 0.00288 0.00000 0.02001 0.02012 2.22612 D1 -0.01285 0.00018 0.00000 0.00522 0.00550 -0.00735 D2 -3.08297 0.00113 0.00000 0.03571 0.03595 -3.04701 D3 3.04807 -0.00088 0.00000 -0.02627 -0.02546 3.02262 D4 -0.02205 0.00007 0.00000 0.00422 0.00500 -0.01705 D5 -0.04076 -0.00069 0.00000 -0.02032 -0.02048 -0.06123 D6 3.13393 -0.00006 0.00000 -0.00541 -0.00547 3.12846 D7 -3.10840 0.00015 0.00000 0.00869 0.00822 -3.10018 D8 0.06629 0.00079 0.00000 0.02360 0.02323 0.08952 D9 1.59977 -0.00848 0.00000 -0.15979 -0.16099 1.43878 D10 -0.23924 -0.00221 0.00000 -0.05747 -0.05626 -0.29550 D11 -2.25063 -0.00122 0.00000 -0.07469 -0.07443 -2.32506 D12 -1.62159 -0.00958 0.00000 -0.19138 -0.19226 -1.81384 D13 2.82259 -0.00332 0.00000 -0.08906 -0.08752 2.73507 D14 0.81120 -0.00232 0.00000 -0.10628 -0.10570 0.70551 D15 0.05926 0.00046 0.00000 0.01321 0.01297 0.07223 D16 -3.12348 0.00011 0.00000 0.00326 0.00328 -3.12020 D17 3.13685 -0.00063 0.00000 -0.01478 -0.01535 3.12150 D18 -0.04589 -0.00098 0.00000 -0.02473 -0.02504 -0.07093 D19 -1.28842 0.00773 0.00000 0.15723 0.15761 -1.13081 D20 0.21156 0.00138 0.00000 0.05154 0.05253 0.26409 D21 2.09934 0.00475 0.00000 0.14649 0.14605 2.24539 D22 1.92251 0.00885 0.00000 0.18760 0.18831 2.11081 D23 -2.86070 0.00251 0.00000 0.08191 0.08323 -2.77747 D24 -0.97292 0.00587 0.00000 0.17686 0.17674 -0.79617 D25 -0.05193 -0.00066 0.00000 -0.01712 -0.01718 -0.06911 D26 3.08475 -0.00063 0.00000 -0.01665 -0.01660 3.06815 D27 3.13154 -0.00030 0.00000 -0.00643 -0.00663 3.12491 D28 -0.01496 -0.00027 0.00000 -0.00596 -0.00605 -0.02101 D29 -0.00254 0.00005 0.00000 0.00155 0.00169 -0.00085 D30 3.13587 -0.00006 0.00000 -0.00074 -0.00070 3.13518 D31 -3.13929 0.00002 0.00000 0.00103 0.00106 -3.13823 D32 -0.00087 -0.00009 0.00000 -0.00127 -0.00133 -0.00220 D33 0.04935 0.00068 0.00000 0.01749 0.01751 0.06686 D34 -3.12592 0.00003 0.00000 0.00190 0.00163 -3.12430 D35 -3.08902 0.00080 0.00000 0.01985 0.01999 -3.06903 D36 0.01889 0.00014 0.00000 0.00426 0.00411 0.02300 D37 0.23087 0.00210 0.00000 0.05692 0.05722 0.28809 D38 2.06326 0.00063 0.00000 0.01729 0.01790 2.08116 D39 -1.77390 0.00100 0.00000 0.02296 0.02353 -1.75037 D40 -1.93481 0.00195 0.00000 0.06058 0.05886 -1.87595 D41 -0.10241 0.00048 0.00000 0.02094 0.01954 -0.08287 D42 2.34361 0.00085 0.00000 0.02661 0.02517 2.36877 D43 2.38978 0.00181 0.00000 0.06120 0.06110 2.45088 D44 -2.06101 0.00034 0.00000 0.02156 0.02178 -2.03923 D45 0.38501 0.00071 0.00000 0.02724 0.02741 0.41242 D46 -0.22228 -0.00256 0.00000 -0.05615 -0.05692 -0.27920 D47 -1.95205 -0.00190 0.00000 -0.03257 -0.03266 -1.98470 D48 1.62343 -0.00109 0.00000 -0.02914 -0.02922 1.59420 D49 1.92400 -0.00182 0.00000 -0.04997 -0.04933 1.87467 D50 0.19423 -0.00116 0.00000 -0.02639 -0.02506 0.16917 D51 -2.51348 -0.00035 0.00000 -0.02295 -0.02163 -2.53511 D52 -2.36120 -0.00196 0.00000 -0.06765 -0.06937 -2.43056 D53 2.19222 -0.00130 0.00000 -0.04407 -0.04510 2.14711 D54 -0.51549 -0.00049 0.00000 -0.04063 -0.04167 -0.55716 Item Value Threshold Converged? Maximum Force 0.021015 0.000450 NO RMS Force 0.004066 0.000300 NO Maximum Displacement 0.249991 0.001800 NO RMS Displacement 0.070066 0.001200 NO Predicted change in Energy=-2.020995D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.486799 -0.384009 -0.171292 2 6 0 0.590119 1.042451 -0.170941 3 6 0 1.895869 1.634396 0.050975 4 6 0 3.017912 0.878054 0.173019 5 6 0 2.916491 -0.551454 0.167636 6 6 0 1.699707 -1.145718 0.041632 7 6 0 -0.714350 -1.102794 -0.234918 8 6 0 -0.480662 1.932696 -0.252790 9 1 0 1.956361 2.723436 0.069055 10 1 0 4.001522 1.335267 0.271736 11 1 0 3.827101 -1.142846 0.260437 12 1 0 1.612313 -2.233297 0.052825 13 1 0 -1.230019 -1.305761 -1.159524 14 1 0 -1.135494 2.032195 -1.101947 15 8 0 -3.363662 0.216996 -0.895730 16 8 0 -3.066284 0.110781 1.639658 17 16 0 -2.599850 0.279774 0.306742 18 1 0 -0.808196 -1.918449 0.482130 19 1 0 -0.545870 2.722866 0.488314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430197 0.000000 3 C 2.471607 1.450734 0.000000 4 C 2.849190 2.457542 1.358649 0.000000 5 C 2.458926 2.840277 2.415206 1.433112 0.000000 6 C 1.447993 2.462611 2.787041 2.418797 1.359997 7 C 1.401235 2.511535 3.793045 4.244991 3.694460 8 C 2.511921 1.394922 2.414365 3.678804 4.229469 9 H 3.445808 2.179433 1.090869 2.131463 3.414158 10 H 3.937697 3.452445 2.138220 1.089164 2.178955 11 H 3.452512 3.929333 3.389189 2.178639 1.089755 12 H 2.176437 3.438820 3.878074 3.416235 2.131351 13 H 2.184878 3.131182 4.458813 4.958794 4.418584 14 H 3.055485 2.196384 3.267512 4.495370 4.970479 15 O 3.963845 4.103545 5.528829 6.504130 6.415730 16 O 4.018552 4.185160 5.428470 6.305329 6.196693 17 S 3.193200 3.314477 4.702330 5.651112 5.580351 18 H 2.111511 3.338969 4.485596 4.749219 3.980060 19 H 3.339784 2.132811 2.708897 4.025330 4.776186 6 7 8 9 10 6 C 0.000000 7 C 2.430225 0.000000 8 C 3.783824 3.044525 0.000000 9 H 3.877754 4.676017 2.582234 0.000000 10 H 3.392136 5.332944 4.552145 2.480076 0.000000 11 H 2.138618 4.568562 5.317817 4.299353 2.484269 12 H 1.091143 2.602729 4.672200 4.968686 4.300104 13 H 3.170439 1.077964 3.445477 5.281748 6.032624 14 H 4.409678 3.279825 1.076928 3.377666 5.362988 15 O 5.326663 3.032717 3.415947 5.959505 7.540520 16 O 5.181423 3.243207 3.685944 5.875349 7.302360 17 S 4.537455 2.400000 2.745212 5.175620 6.685313 18 H 2.660964 1.090072 3.934299 5.418533 5.810707 19 H 4.495340 3.897066 1.085290 2.537112 4.759318 11 12 13 14 15 11 H 0.000000 12 H 2.477392 0.000000 13 H 5.255216 3.226293 0.000000 14 H 6.046843 5.203688 3.339790 0.000000 15 O 7.408979 5.627080 2.634541 2.881355 0.000000 16 O 7.140909 5.468274 3.635090 3.864736 2.554978 17 S 6.582681 4.911448 2.557400 2.683230 1.425934 18 H 4.704964 2.478366 1.802318 4.268959 3.604030 19 H 5.841107 5.423187 4.406049 1.831288 4.016829 16 17 18 19 16 O 0.000000 17 S 1.422247 0.000000 18 H 3.249093 2.841297 0.000000 19 H 3.808027 3.196952 4.648726 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 -0.815435 0.647855 -0.256860 2 6 0 -0.936048 -0.776135 -0.200575 3 6 0 -2.240705 -1.342062 0.086176 4 6 0 -3.348712 -0.566813 0.217453 5 6 0 -3.230129 0.860066 0.156095 6 6 0 -2.011126 1.432992 -0.031995 7 6 0 0.391558 1.347688 -0.386713 8 6 0 0.120452 -1.683039 -0.285078 9 1 0 -2.313812 -2.428816 0.146326 10 1 0 -4.333939 -1.006909 0.365510 11 1 0 -4.129832 1.466592 0.257223 12 1 0 -1.910168 2.518990 -0.063748 13 1 0 0.878261 1.509954 -1.334762 14 1 0 0.745084 -1.822131 -1.151255 15 8 0 3.000869 -0.030655 -1.086026 16 8 0 2.790275 0.171706 1.452204 17 16 0 2.277237 -0.039402 0.142620 18 1 0 0.519400 2.187559 0.296317 19 1 0 0.200929 -2.446526 0.482037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2815561 0.5424983 0.4909944 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 327.2287164453 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000367 0.001726 -0.003469 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.546501129127E-01 A.U. after 18 cycles NFock= 17 Conv=0.87D-08 -V/T= 1.0016 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 -0.012573219 -0.007114244 -0.007052762 2 6 -0.012117885 0.016758825 -0.006402055 3 6 0.004101622 0.002086671 0.009295804 4 6 0.001265830 0.003931180 0.000403222 5 6 0.000443116 -0.004293954 0.000179735 6 6 0.003391581 -0.002945021 0.009913813 7 6 -0.000007837 -0.000890079 0.001862891 8 6 -0.001626916 -0.011482122 0.002168422 9 1 -0.000270200 0.000219360 -0.000229322 10 1 0.000319358 -0.000384782 -0.000204081 11 1 0.000322647 0.000340560 -0.000327453 12 1 -0.000325884 -0.000114775 -0.000219973 13 1 -0.007609504 0.011147033 0.001183287 14 1 -0.005745475 -0.008587215 0.004915943 15 8 0.000505647 0.001494840 0.000343174 16 8 0.002405188 0.000271951 -0.000234642 17 16 0.024443004 -0.002391858 -0.003457438 18 1 -0.000111981 -0.003671802 -0.004435518 19 1 0.003190909 0.005625432 -0.007703046 ------------------------------------------------------------------- Cartesian Forces: Max 0.024443004 RMS 0.006220991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016820761 RMS 0.003720859 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04335 0.00040 0.00377 0.00897 0.01011 Eigenvalues --- 0.01140 0.01235 0.01784 0.01901 0.01976 Eigenvalues --- 0.02477 0.02696 0.02705 0.02723 0.03041 Eigenvalues --- 0.03062 0.03220 0.03835 0.04845 0.05137 Eigenvalues --- 0.05297 0.05625 0.06988 0.08774 0.10826 Eigenvalues --- 0.10948 0.11244 0.11266 0.12783 0.15004 Eigenvalues --- 0.15387 0.16333 0.23842 0.23905 0.23985 Eigenvalues --- 0.25048 0.25719 0.26398 0.26459 0.27693 Eigenvalues --- 0.28093 0.34716 0.41566 0.45066 0.47006 Eigenvalues --- 0.47855 0.51695 0.53765 0.57593 0.69444 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D22 D19 D12 A28 1 0.78910 0.27498 0.25422 -0.16520 -0.15192 D9 A22 A20 A31 D14 1 -0.13759 -0.13120 0.12045 -0.11980 -0.11396 RFO step: Lambda0=8.661509561D-06 Lambda=-2.86930527D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.06533269 RMS(Int)= 0.00543858 Iteration 2 RMS(Cart)= 0.00720121 RMS(Int)= 0.00069207 Iteration 3 RMS(Cart)= 0.00001379 RMS(Int)= 0.00069200 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069200 Iteration 1 RMS(Cart)= 0.00001225 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70268 0.01102 0.00000 0.03533 0.03508 2.73776 R2 2.73631 0.00594 0.00000 0.01578 0.01574 2.75205 R3 2.64795 -0.00496 0.00000 -0.02942 -0.02956 2.61839 R4 2.74149 0.00629 0.00000 0.01724 0.01719 2.75868 R5 2.63602 -0.01049 0.00000 -0.03320 -0.03323 2.60279 R6 2.56747 0.00187 0.00000 -0.00173 -0.00171 2.56576 R7 2.06144 0.00020 0.00000 -0.00008 -0.00008 2.06137 R8 2.70819 0.00507 0.00000 0.01346 0.01356 2.72175 R9 2.05822 0.00011 0.00000 -0.00012 -0.00012 2.05810 R10 2.57002 0.00148 0.00000 -0.00252 -0.00244 2.56758 R11 2.05934 0.00006 0.00000 -0.00043 -0.00043 2.05891 R12 2.06196 0.00014 0.00000 -0.00029 -0.00029 2.06167 R13 2.03706 0.00053 0.00000 0.00228 0.00228 2.03934 R14 4.53534 -0.01682 0.00000 0.00000 0.00000 4.53534 R15 2.05994 -0.00016 0.00000 0.00131 0.00131 2.06124 R16 2.03510 -0.00118 0.00000 0.00161 0.00161 2.03671 R17 5.18770 -0.01482 0.00000 -0.24730 -0.24703 4.94067 R18 2.05090 -0.00136 0.00000 0.00316 0.00316 2.05406 R19 2.69463 -0.00063 0.00000 0.00047 0.00047 2.69509 R20 2.68766 -0.00104 0.00000 -0.00238 -0.00238 2.68527 A1 2.05344 -0.00098 0.00000 -0.00167 -0.00164 2.05180 A2 2.18164 0.00105 0.00000 -0.00540 -0.00640 2.17524 A3 2.04302 -0.00016 0.00000 0.00527 0.00610 2.04912 A4 2.06238 -0.00122 0.00000 -0.00982 -0.00961 2.05277 A5 2.19084 -0.00100 0.00000 -0.00320 -0.00397 2.18686 A6 2.02582 0.00213 0.00000 0.01115 0.01148 2.03729 A7 2.12929 -0.00003 0.00000 0.00422 0.00409 2.13338 A8 2.04856 -0.00033 0.00000 -0.00637 -0.00631 2.04225 A9 2.10420 0.00035 0.00000 0.00211 0.00220 2.10640 A10 2.09036 0.00104 0.00000 0.00326 0.00322 2.09359 A11 2.11796 -0.00003 0.00000 0.00273 0.00274 2.12071 A12 2.07485 -0.00100 0.00000 -0.00597 -0.00596 2.06889 A13 2.09385 0.00106 0.00000 0.00195 0.00197 2.09582 A14 2.07358 -0.00099 0.00000 -0.00531 -0.00532 2.06826 A15 2.11575 -0.00008 0.00000 0.00336 0.00335 2.11910 A16 2.13318 0.00008 0.00000 0.00135 0.00118 2.13436 A17 2.04738 -0.00041 0.00000 -0.00505 -0.00497 2.04241 A18 2.10162 0.00032 0.00000 0.00343 0.00348 2.10510 A19 2.14790 0.00252 0.00000 0.02704 0.02321 2.17111 A20 1.94732 -0.00463 0.00000 -0.06554 -0.06512 1.88220 A21 2.01281 0.00142 0.00000 0.01369 0.01408 2.02689 A22 1.49696 -0.00348 0.00000 -0.05018 -0.05039 1.44657 A23 1.96291 -0.00003 0.00000 0.00101 0.00131 1.96422 A24 1.78744 0.00169 0.00000 0.04944 0.05061 1.83805 A25 2.17973 0.00104 0.00000 0.01928 0.01904 2.19876 A26 1.76843 -0.00220 0.00000 0.00685 0.00564 1.77407 A27 2.06089 -0.00046 0.00000 -0.00906 -0.00996 2.05094 A28 1.31496 -0.00334 0.00000 -0.05022 -0.04860 1.26637 A29 2.02043 -0.00015 0.00000 -0.01370 -0.01256 2.00787 A30 1.82639 0.00405 0.00000 0.06151 0.06126 1.88764 A31 1.26022 0.00530 0.00000 0.03695 0.03608 1.29629 A32 1.77740 -0.00256 0.00000 -0.02759 -0.02711 1.75030 A33 1.98310 -0.00052 0.00000 0.01807 0.01789 2.00098 A34 1.84225 -0.00293 0.00000 -0.04807 -0.04771 1.79455 A35 2.11266 -0.00017 0.00000 0.02074 0.01990 2.13256 A36 2.22612 0.00207 0.00000 0.01147 0.01136 2.23748 D1 -0.00735 0.00020 0.00000 0.00749 0.00791 0.00056 D2 -3.04701 0.00125 0.00000 0.02965 0.03029 -3.01672 D3 3.02262 -0.00085 0.00000 -0.01196 -0.01112 3.01150 D4 -0.01705 0.00020 0.00000 0.01019 0.01126 -0.00579 D5 -0.06123 -0.00055 0.00000 -0.01193 -0.01227 -0.07350 D6 3.12846 -0.00017 0.00000 -0.00559 -0.00571 3.12276 D7 -3.10018 0.00033 0.00000 0.00661 0.00614 -3.09404 D8 0.08952 0.00071 0.00000 0.01295 0.01270 0.10222 D9 1.43878 -0.00917 0.00000 -0.15156 -0.15206 1.28672 D10 -0.29550 -0.00258 0.00000 -0.05271 -0.05122 -0.34672 D11 -2.32506 -0.00237 0.00000 -0.07862 -0.07827 -2.40332 D12 -1.81384 -0.01026 0.00000 -0.17130 -0.17151 -1.98535 D13 2.73507 -0.00367 0.00000 -0.07245 -0.07067 2.66439 D14 0.70551 -0.00346 0.00000 -0.09837 -0.09772 0.60779 D15 0.07223 0.00025 0.00000 0.00103 0.00077 0.07300 D16 -3.12020 0.00012 0.00000 0.00023 0.00021 -3.11999 D17 3.12150 -0.00086 0.00000 -0.01975 -0.02045 3.10105 D18 -0.07093 -0.00099 0.00000 -0.02054 -0.02100 -0.09194 D19 -1.13081 0.00744 0.00000 0.10535 0.10568 -1.02513 D20 0.26409 0.00196 0.00000 0.05014 0.05098 0.31507 D21 2.24539 0.00522 0.00000 0.12566 0.12526 2.37065 D22 2.11081 0.00864 0.00000 0.12817 0.12897 2.23978 D23 -2.77747 0.00316 0.00000 0.07296 0.07426 -2.70321 D24 -0.79617 0.00642 0.00000 0.14848 0.14855 -0.64763 D25 -0.06911 -0.00045 0.00000 -0.00608 -0.00614 -0.07526 D26 3.06815 -0.00035 0.00000 -0.00298 -0.00287 3.06528 D27 3.12491 -0.00030 0.00000 -0.00501 -0.00533 3.11958 D28 -0.02101 -0.00020 0.00000 -0.00192 -0.00206 -0.02307 D29 -0.00085 0.00002 0.00000 0.00133 0.00152 0.00067 D30 3.13518 0.00004 0.00000 0.00236 0.00244 3.13762 D31 -3.13823 -0.00008 0.00000 -0.00171 -0.00167 -3.13990 D32 -0.00220 -0.00006 0.00000 -0.00068 -0.00075 -0.00295 D33 0.06686 0.00052 0.00000 0.00781 0.00784 0.07471 D34 -3.12430 0.00011 0.00000 0.00105 0.00082 -3.12347 D35 -3.06903 0.00051 0.00000 0.00678 0.00692 -3.06211 D36 0.02300 0.00010 0.00000 0.00002 -0.00010 0.02290 D37 0.28809 0.00252 0.00000 0.05595 0.05679 0.34488 D38 2.08116 0.00089 0.00000 0.01803 0.01874 2.09990 D39 -1.75037 0.00091 0.00000 0.02352 0.02419 -1.72618 D40 -1.87595 0.00209 0.00000 0.05952 0.05823 -1.81772 D41 -0.08287 0.00046 0.00000 0.02161 0.02018 -0.06270 D42 2.36877 0.00047 0.00000 0.02709 0.02563 2.39441 D43 2.45088 0.00282 0.00000 0.06843 0.06870 2.51958 D44 -2.03923 0.00119 0.00000 0.03052 0.03065 -2.00859 D45 0.41242 0.00120 0.00000 0.03601 0.03610 0.44852 D46 -0.27920 -0.00322 0.00000 -0.05659 -0.05760 -0.33680 D47 -1.98470 -0.00255 0.00000 -0.04941 -0.04936 -2.03407 D48 1.59420 -0.00099 0.00000 -0.01881 -0.01893 1.57527 D49 1.87467 -0.00197 0.00000 -0.04125 -0.04145 1.83322 D50 0.16917 -0.00130 0.00000 -0.03407 -0.03321 0.13595 D51 -2.53511 0.00026 0.00000 -0.00347 -0.00278 -2.53789 D52 -2.43056 -0.00339 0.00000 -0.07482 -0.07613 -2.50670 D53 2.14711 -0.00273 0.00000 -0.06764 -0.06790 2.07922 D54 -0.55716 -0.00117 0.00000 -0.03704 -0.03746 -0.59463 Item Value Threshold Converged? Maximum Force 0.014396 0.000450 NO RMS Force 0.003349 0.000300 NO Maximum Displacement 0.250698 0.001800 NO RMS Displacement 0.068663 0.001200 NO Predicted change in Energy=-1.546510D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476619 -0.413084 -0.208001 2 6 0 0.561214 1.033198 -0.203130 3 6 0 1.866031 1.633836 0.057231 4 6 0 2.990114 0.887160 0.206834 5 6 0 2.904302 -0.550561 0.202460 6 6 0 1.700035 -1.160456 0.048042 7 6 0 -0.704639 -1.132504 -0.291269 8 6 0 -0.511215 1.893435 -0.286438 9 1 0 1.914396 2.723370 0.079203 10 1 0 3.968317 1.349649 0.330789 11 1 0 3.821581 -1.126515 0.320548 12 1 0 1.622742 -2.248633 0.060276 13 1 0 -1.293098 -1.236392 -1.189899 14 1 0 -1.229073 1.934575 -1.089308 15 8 0 -3.286008 0.303328 -0.830828 16 8 0 -2.933621 0.164241 1.702172 17 16 0 -2.499196 0.322603 0.358522 18 1 0 -0.785780 -2.000449 0.364363 19 1 0 -0.522917 2.747785 0.385450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448761 0.000000 3 C 2.488111 1.459830 0.000000 4 C 2.860136 2.467581 1.357744 0.000000 5 C 2.465973 2.857071 2.422950 1.440286 0.000000 6 C 1.456321 2.484375 2.799234 2.425335 1.358704 7 C 1.385594 2.510063 3.792419 4.240089 3.688751 8 C 2.510378 1.377335 2.415947 3.676304 4.228226 9 H 3.462229 2.183460 1.090828 2.131930 3.422532 10 H 3.948350 3.463172 2.138972 1.089101 2.181603 11 H 3.460797 3.945706 3.393089 2.181549 1.089527 12 H 2.180553 3.459283 3.890086 3.424089 2.132150 13 H 2.184916 3.092446 4.446756 4.980586 4.475175 14 H 3.032752 2.191556 3.314312 4.536364 4.992930 15 O 3.880531 3.965832 5.394665 6.388060 6.333778 16 O 3.951177 4.074203 5.282253 6.152177 6.069713 17 S 3.117316 3.191631 4.567857 5.520350 5.475816 18 H 2.107363 3.367410 4.509375 4.756098 3.968008 19 H 3.367841 2.112245 2.656254 3.979349 4.760084 6 7 8 9 10 6 C 0.000000 7 C 2.428656 0.000000 8 C 3.785202 3.032119 0.000000 9 H 3.889862 4.675934 2.589609 0.000000 10 H 3.394948 5.327716 4.554435 2.483746 0.000000 11 H 2.139245 4.567387 5.316169 4.303163 2.480529 12 H 1.090987 2.605001 4.672335 4.980586 4.303781 13 H 3.239924 1.079172 3.350135 5.251509 6.056615 14 H 4.410494 3.212300 1.077781 3.445143 5.419564 15 O 5.270265 3.002699 3.244114 5.807664 7.420873 16 O 5.095266 3.259404 3.579487 5.717205 7.136008 17 S 4.464236 2.400000 2.614490 5.032047 6.548612 18 H 2.642900 1.090764 3.957431 5.448553 5.815988 19 H 4.508849 3.943047 1.086961 2.456599 4.704142 11 12 13 14 15 11 H 0.000000 12 H 2.482294 0.000000 13 H 5.334179 3.330119 0.000000 14 H 6.071826 5.191688 3.173208 0.000000 15 O 7.340840 5.603784 2.543887 2.637946 0.000000 16 O 7.014819 5.410935 3.607930 3.719129 2.561173 17 S 6.484875 4.867297 2.506541 2.511549 1.426183 18 H 4.689718 2.440295 1.804684 4.218303 3.603749 19 H 5.821433 5.447366 4.352996 1.826164 3.884504 16 17 18 19 16 O 0.000000 17 S 1.420985 0.000000 18 H 3.329990 2.886589 0.000000 19 H 3.770935 3.128564 4.755552 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 -0.792262 0.675428 -0.304026 2 6 0 -0.871018 -0.770146 -0.249049 3 6 0 -2.162706 -1.365425 0.080027 4 6 0 -3.283193 -0.617237 0.247927 5 6 0 -3.203168 0.819800 0.193677 6 6 0 -2.007981 1.427515 -0.026069 7 6 0 0.382205 1.394865 -0.455388 8 6 0 0.200803 -1.629813 -0.345092 9 1 0 -2.205991 -2.453790 0.139139 10 1 0 -4.254203 -1.078020 0.423880 11 1 0 -4.117536 1.396876 0.327782 12 1 0 -1.934488 2.515713 -0.052073 13 1 0 0.935797 1.470995 -1.378617 14 1 0 0.887888 -1.695174 -1.172892 15 8 0 2.946816 -0.050967 -1.045762 16 8 0 2.690091 0.169569 1.492951 17 16 0 2.205699 -0.033589 0.172614 18 1 0 0.484765 2.283902 0.168198 19 1 0 0.241250 -2.461806 0.353217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2490975 0.5638217 0.5097907 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 328.8855781717 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.002834 0.002448 -0.004776 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.403315519700E-01 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 1.0012 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 -0.003997601 0.001999963 -0.004193829 2 6 -0.001483912 0.001689266 -0.004233304 3 6 0.003426205 -0.001334454 0.007578621 4 6 -0.001860527 0.002849561 0.000128567 5 6 -0.002088693 -0.002707419 -0.000215715 6 6 0.003239912 0.000668663 0.008198450 7 6 -0.001862938 -0.002753249 0.000292498 8 6 -0.006027024 -0.004527383 0.001753984 9 1 -0.000144616 0.000008809 -0.000325631 10 1 0.000118774 -0.000316997 -0.000076126 11 1 0.000136314 0.000315296 -0.000115590 12 1 -0.000216382 0.000045845 -0.000124935 13 1 -0.005957676 0.009404986 0.001905290 14 1 -0.003342681 -0.005885710 0.003024923 15 8 -0.000922380 0.001652442 0.000400033 16 8 0.001835272 0.000443925 0.000021699 17 16 0.018839409 -0.003468849 -0.001315394 18 1 -0.000482473 -0.003364921 -0.005126889 19 1 0.000791018 0.005280226 -0.007576654 ------------------------------------------------------------------- Cartesian Forces: Max 0.018839409 RMS 0.004160728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012013144 RMS 0.002632826 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04337 0.00194 0.00460 0.00897 0.01126 Eigenvalues --- 0.01235 0.01345 0.01792 0.01939 0.02017 Eigenvalues --- 0.02489 0.02684 0.02703 0.02722 0.03042 Eigenvalues --- 0.03054 0.03238 0.03860 0.04903 0.05050 Eigenvalues --- 0.05312 0.05591 0.07016 0.08797 0.10815 Eigenvalues --- 0.10947 0.11156 0.11234 0.12536 0.14990 Eigenvalues --- 0.15386 0.16298 0.23845 0.23906 0.23987 Eigenvalues --- 0.25044 0.25733 0.26398 0.26457 0.27693 Eigenvalues --- 0.28092 0.34690 0.41659 0.45067 0.47040 Eigenvalues --- 0.47855 0.51673 0.53769 0.57636 0.69537 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D22 D19 D12 A28 1 0.78539 0.27635 0.25616 -0.17087 -0.15172 D9 A22 A31 A20 D14 1 -0.14405 -0.12561 -0.12201 0.11669 -0.11559 RFO step: Lambda0=1.057413368D-05 Lambda=-2.04754347D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.08624128 RMS(Int)= 0.00687583 Iteration 2 RMS(Cart)= 0.00914839 RMS(Int)= 0.00097778 Iteration 3 RMS(Cart)= 0.00002232 RMS(Int)= 0.00097766 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00097766 Iteration 1 RMS(Cart)= 0.00002110 RMS(Int)= 0.00000395 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73776 0.00168 0.00000 0.00711 0.00646 2.74422 R2 2.75205 0.00244 0.00000 0.01981 0.01972 2.77177 R3 2.61839 0.00016 0.00000 -0.01104 -0.01110 2.60729 R4 2.75868 0.00250 0.00000 0.02042 0.02024 2.77891 R5 2.60279 -0.00024 0.00000 -0.00855 -0.00890 2.59388 R6 2.56576 -0.00209 0.00000 -0.01540 -0.01534 2.55042 R7 2.06137 0.00000 0.00000 0.00029 0.00029 2.06166 R8 2.72175 0.00146 0.00000 0.01804 0.01833 2.74007 R9 2.05810 -0.00004 0.00000 0.00036 0.00036 2.05846 R10 2.56758 -0.00212 0.00000 -0.01571 -0.01548 2.55210 R11 2.05891 -0.00006 0.00000 -0.00014 -0.00014 2.05876 R12 2.06167 -0.00003 0.00000 0.00010 0.00010 2.06177 R13 2.03934 0.00076 0.00000 0.00387 0.00387 2.04321 R14 4.53534 -0.01201 0.00000 0.00000 0.00000 4.53534 R15 2.06124 -0.00037 0.00000 -0.00126 -0.00126 2.05998 R16 2.03671 -0.00025 0.00000 0.00299 0.00299 2.03970 R17 4.94067 -0.01038 0.00000 -0.25086 -0.25025 4.69042 R18 2.05406 -0.00054 0.00000 0.00317 0.00317 2.05723 R19 2.69509 0.00015 0.00000 0.00319 0.00319 2.69828 R20 2.68527 -0.00059 0.00000 -0.00135 -0.00135 2.68392 A1 2.05180 -0.00067 0.00000 0.00041 0.00042 2.05223 A2 2.17524 0.00106 0.00000 -0.00163 -0.00364 2.17161 A3 2.04912 -0.00049 0.00000 -0.00037 0.00155 2.05067 A4 2.05277 -0.00054 0.00000 -0.00672 -0.00614 2.04663 A5 2.18686 -0.00059 0.00000 0.00018 -0.00190 2.18497 A6 2.03729 0.00104 0.00000 0.00476 0.00603 2.04332 A7 2.13338 0.00017 0.00000 0.00278 0.00236 2.13575 A8 2.04225 -0.00030 0.00000 -0.00726 -0.00707 2.03518 A9 2.10640 0.00013 0.00000 0.00459 0.00483 2.11123 A10 2.09359 0.00038 0.00000 0.00269 0.00265 2.09624 A11 2.12071 0.00015 0.00000 0.00604 0.00606 2.12677 A12 2.06889 -0.00053 0.00000 -0.00873 -0.00871 2.06018 A13 2.09582 0.00036 0.00000 0.00084 0.00098 2.09680 A14 2.06826 -0.00052 0.00000 -0.00786 -0.00793 2.06033 A15 2.11910 0.00016 0.00000 0.00703 0.00696 2.12606 A16 2.13436 0.00027 0.00000 0.00014 -0.00017 2.13419 A17 2.04241 -0.00039 0.00000 -0.00674 -0.00657 2.03584 A18 2.10510 0.00012 0.00000 0.00660 0.00674 2.11184 A19 2.17111 0.00164 0.00000 0.02109 0.01748 2.18858 A20 1.88220 -0.00379 0.00000 -0.08602 -0.08637 1.79583 A21 2.02689 0.00112 0.00000 0.01703 0.01763 2.04452 A22 1.44657 -0.00224 0.00000 -0.03078 -0.03137 1.41520 A23 1.96422 -0.00024 0.00000 -0.00199 -0.00191 1.96232 A24 1.83805 0.00140 0.00000 0.05406 0.05632 1.89436 A25 2.19876 0.00045 0.00000 0.02235 0.02226 2.22102 A26 1.77407 -0.00303 0.00000 -0.01552 -0.01840 1.75566 A27 2.05094 0.00047 0.00000 -0.00264 -0.00220 2.04874 A28 1.26637 -0.00057 0.00000 0.01374 0.01596 1.28233 A29 2.00787 -0.00070 0.00000 -0.02940 -0.03022 1.97765 A30 1.88764 0.00299 0.00000 0.04592 0.04635 1.93399 A31 1.29629 0.00427 0.00000 0.04123 0.03892 1.33521 A32 1.75030 -0.00184 0.00000 -0.01951 -0.01861 1.73169 A33 2.00098 0.00016 0.00000 0.02787 0.02794 2.02892 A34 1.79455 -0.00262 0.00000 -0.05175 -0.05172 1.74283 A35 2.13256 0.00020 0.00000 0.01986 0.01885 2.15141 A36 2.23748 0.00111 0.00000 0.00251 0.00193 2.23941 D1 0.00056 0.00007 0.00000 0.00656 0.00733 0.00789 D2 -3.01672 0.00092 0.00000 0.02392 0.02531 -2.99141 D3 3.01150 -0.00087 0.00000 -0.00819 -0.00706 3.00443 D4 -0.00579 -0.00002 0.00000 0.00916 0.01091 0.00512 D5 -0.07350 -0.00026 0.00000 -0.00379 -0.00446 -0.07796 D6 3.12276 -0.00017 0.00000 -0.00422 -0.00448 3.11827 D7 -3.09404 0.00049 0.00000 0.00998 0.00931 -3.08473 D8 0.10222 0.00059 0.00000 0.00956 0.00929 0.11150 D9 1.28672 -0.00775 0.00000 -0.17689 -0.17700 1.10971 D10 -0.34672 -0.00283 0.00000 -0.08489 -0.08199 -0.42871 D11 -2.40332 -0.00256 0.00000 -0.10215 -0.10128 -2.50460 D12 -1.98535 -0.00870 0.00000 -0.19158 -0.19146 -2.17682 D13 2.66439 -0.00378 0.00000 -0.09958 -0.09645 2.56795 D14 0.60779 -0.00352 0.00000 -0.11684 -0.11574 0.49205 D15 0.07300 0.00013 0.00000 -0.00626 -0.00666 0.06634 D16 -3.11999 0.00007 0.00000 -0.00360 -0.00359 -3.12358 D17 3.10105 -0.00075 0.00000 -0.02235 -0.02364 3.07741 D18 -0.09194 -0.00081 0.00000 -0.01969 -0.02057 -0.11251 D19 -1.02513 0.00532 0.00000 0.08062 0.08120 -0.94393 D20 0.31507 0.00252 0.00000 0.08771 0.08856 0.40363 D21 2.37065 0.00434 0.00000 0.13233 0.13188 2.50253 D22 2.23978 0.00626 0.00000 0.09856 0.09993 2.33971 D23 -2.70321 0.00346 0.00000 0.10565 0.10729 -2.59592 D24 -0.64763 0.00528 0.00000 0.15027 0.15061 -0.49702 D25 -0.07526 -0.00020 0.00000 0.00244 0.00230 -0.07296 D26 3.06528 -0.00015 0.00000 0.00478 0.00496 3.07024 D27 3.11958 -0.00012 0.00000 0.00002 -0.00056 3.11902 D28 -0.02307 -0.00007 0.00000 0.00236 0.00211 -0.02096 D29 0.00067 -0.00002 0.00000 0.00036 0.00069 0.00136 D30 3.13762 0.00005 0.00000 0.00300 0.00317 3.14079 D31 -3.13990 -0.00007 0.00000 -0.00192 -0.00188 3.14141 D32 -0.00295 0.00001 0.00000 0.00072 0.00060 -0.00235 D33 0.07471 0.00028 0.00000 0.00031 0.00040 0.07511 D34 -3.12347 0.00017 0.00000 0.00034 0.00001 -3.12346 D35 -3.06211 0.00020 0.00000 -0.00236 -0.00213 -3.06424 D36 0.02290 0.00009 0.00000 -0.00234 -0.00253 0.02037 D37 0.34488 0.00312 0.00000 0.09362 0.09492 0.43980 D38 2.09990 0.00140 0.00000 0.04980 0.05055 2.15044 D39 -1.72618 0.00133 0.00000 0.05847 0.05929 -1.66689 D40 -1.81772 0.00232 0.00000 0.08645 0.08559 -1.73212 D41 -0.06270 0.00061 0.00000 0.04263 0.04122 -0.02148 D42 2.39441 0.00054 0.00000 0.05130 0.04996 2.44437 D43 2.51958 0.00315 0.00000 0.09748 0.09799 2.61757 D44 -2.00859 0.00144 0.00000 0.05367 0.05362 -1.95497 D45 0.44852 0.00137 0.00000 0.06233 0.06236 0.51088 D46 -0.33680 -0.00345 0.00000 -0.09512 -0.09631 -0.43311 D47 -2.03407 -0.00299 0.00000 -0.09568 -0.09568 -2.12975 D48 1.57527 -0.00085 0.00000 -0.04020 -0.04076 1.53452 D49 1.83322 -0.00227 0.00000 -0.06747 -0.06829 1.76493 D50 0.13595 -0.00181 0.00000 -0.06804 -0.06766 0.06829 D51 -2.53789 0.00033 0.00000 -0.01255 -0.01274 -2.55063 D52 -2.50670 -0.00377 0.00000 -0.10547 -0.10572 -2.61242 D53 2.07922 -0.00332 0.00000 -0.10603 -0.10509 1.97413 D54 -0.59463 -0.00118 0.00000 -0.05055 -0.05017 -0.64479 Item Value Threshold Converged? Maximum Force 0.010103 0.000450 NO RMS Force 0.002363 0.000300 NO Maximum Displacement 0.392020 0.001800 NO RMS Displacement 0.089773 0.001200 NO Predicted change in Energy=-1.307120D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467776 -0.436705 -0.257078 2 6 0 0.532155 1.014004 -0.246249 3 6 0 1.831405 1.628331 0.065256 4 6 0 2.948660 0.896550 0.259479 5 6 0 2.879588 -0.551777 0.253797 6 6 0 1.697674 -1.173462 0.052634 7 6 0 -0.698119 -1.164840 -0.375955 8 6 0 -0.548431 1.854518 -0.346071 9 1 0 1.863572 2.718611 0.087560 10 1 0 3.919359 1.362250 0.425069 11 1 0 3.801939 -1.109249 0.413161 12 1 0 1.626605 -2.262142 0.062264 13 1 0 -1.354756 -1.159896 -1.234930 14 1 0 -1.304183 1.858452 -1.116685 15 8 0 -3.221480 0.391576 -0.703066 16 8 0 -2.726172 0.220148 1.806021 17 16 0 -2.365378 0.356940 0.439171 18 1 0 -0.766115 -2.091396 0.194289 19 1 0 -0.524295 2.772672 0.238350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452177 0.000000 3 C 2.495547 1.470538 0.000000 4 C 2.863422 2.471650 1.349624 0.000000 5 C 2.468010 2.865687 2.426336 1.449984 0.000000 6 C 1.466758 2.496552 2.805011 2.427488 1.350511 7 C 1.379719 2.505546 3.794069 4.236992 3.684077 8 C 2.508048 1.372624 2.425690 3.676145 4.231007 9 H 3.467425 2.188558 1.090982 2.127646 3.428609 10 H 3.951581 3.470605 2.135373 1.089291 2.184939 11 H 3.466724 3.954051 3.390927 2.185162 1.089451 12 H 2.185654 3.467872 3.895861 3.429877 2.128850 13 H 2.191079 3.043643 4.429031 4.998162 4.529436 14 H 3.024320 2.200656 3.358846 4.572281 5.019100 15 O 3.807304 3.832215 5.258471 6.265151 6.247282 16 O 3.858645 3.931757 5.077869 5.920560 5.867693 17 S 3.023475 3.049136 4.401049 5.344386 5.326331 18 H 2.112870 3.394567 4.538736 4.767769 3.957919 19 H 3.395549 2.108041 2.624652 3.947366 4.758006 6 7 8 9 10 6 C 0.000000 7 C 2.433842 0.000000 8 C 3.791123 3.023215 0.000000 9 H 3.895763 4.675286 2.598548 0.000000 10 H 3.391818 5.324372 4.560498 2.485938 0.000000 11 H 2.135892 4.569061 5.318466 4.302998 2.474316 12 H 1.091040 2.607767 4.673801 4.986451 4.304018 13 H 3.312904 1.081219 3.244522 5.210512 6.077262 14 H 4.423907 3.171166 1.079362 3.496391 5.468877 15 O 5.217135 2.982748 3.068034 5.647826 7.294277 16 O 4.958521 3.285150 3.470622 5.501016 6.882915 17 S 4.358891 2.400000 2.482063 4.856453 6.364650 18 H 2.633045 1.090095 3.988685 5.482956 5.825341 19 H 4.532506 3.988934 1.088640 2.393234 4.665856 11 12 13 14 15 11 H 0.000000 12 H 2.486839 0.000000 13 H 5.413897 3.433100 0.000000 14 H 6.100833 5.192180 3.021087 0.000000 15 O 7.268208 5.579594 2.484874 2.449252 0.000000 16 O 6.806144 5.305574 3.610081 3.639822 2.563247 17 S 6.339258 4.789319 2.474826 2.408601 1.427871 18 H 4.677567 2.402435 1.804676 4.196363 3.605442 19 H 5.815167 5.477840 4.280808 1.811117 3.718964 16 17 18 19 16 O 0.000000 17 S 1.420269 0.000000 18 H 3.432599 2.934614 0.000000 19 H 3.717692 3.043957 4.870275 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 -0.766767 0.696698 -0.369892 2 6 0 -0.799671 -0.754250 -0.320031 3 6 0 -2.070107 -1.386376 0.065835 4 6 0 -3.192760 -0.672480 0.292747 5 6 0 -3.154884 0.776314 0.247869 6 6 0 -1.996799 1.416281 -0.022615 7 6 0 0.376777 1.444861 -0.560118 8 6 0 0.292948 -1.575121 -0.448284 9 1 0 -2.077999 -2.476143 0.116713 10 1 0 -4.144827 -1.153210 0.514152 11 1 0 -4.080741 1.319021 0.435381 12 1 0 -1.948574 2.506057 -0.043343 13 1 0 0.993814 1.430962 -1.447871 14 1 0 1.012953 -1.583731 -1.252361 15 8 0 2.915325 -0.068332 -0.963606 16 8 0 2.530565 0.157832 1.560487 17 16 0 2.111263 -0.021460 0.215420 18 1 0 0.450764 2.387018 -0.016819 19 1 0 0.314855 -2.478174 0.159296 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1958102 0.5919184 0.5356852 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 330.8725327805 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.004696 0.004872 -0.005555 Ang= -1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.278926511703E-01 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 1.0008 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 0.000747230 0.000941895 -0.001078046 2 6 0.005558117 -0.000980519 -0.001595057 3 6 -0.006542905 0.000336491 0.003517566 4 6 0.003030167 -0.004858537 0.000892248 5 6 0.003301728 0.004255734 0.000625801 6 6 -0.005897051 0.000284997 0.003974767 7 6 -0.002643792 0.000372766 0.000318251 8 6 -0.006626949 -0.001608522 0.002693891 9 1 -0.000204220 -0.000061356 -0.000284300 10 1 0.000053324 -0.000264409 0.000048556 11 1 0.000070543 0.000268677 0.000095362 12 1 -0.000208575 0.000093868 -0.000034760 13 1 -0.003177960 0.006846336 0.001998208 14 1 -0.000297901 -0.003915293 -0.000354023 15 8 -0.002506480 0.001186738 0.001116066 16 8 0.001613545 0.000684455 0.000412571 17 16 0.014987277 -0.004893526 -0.001442608 18 1 -0.000744762 -0.002248359 -0.004890396 19 1 -0.000511336 0.003558565 -0.006014096 ------------------------------------------------------------------- Cartesian Forces: Max 0.014987277 RMS 0.003467215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009777457 RMS 0.002117181 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04343 0.00128 0.00405 0.00901 0.01130 Eigenvalues --- 0.01235 0.01477 0.01799 0.01947 0.02116 Eigenvalues --- 0.02499 0.02669 0.02703 0.02721 0.03015 Eigenvalues --- 0.03051 0.03238 0.03870 0.04927 0.04957 Eigenvalues --- 0.05353 0.05576 0.07034 0.08850 0.10802 Eigenvalues --- 0.10945 0.11070 0.11190 0.12252 0.14980 Eigenvalues --- 0.15383 0.16255 0.23843 0.23905 0.24166 Eigenvalues --- 0.25027 0.25732 0.26400 0.26462 0.27696 Eigenvalues --- 0.28092 0.34499 0.41625 0.45067 0.46959 Eigenvalues --- 0.47855 0.51657 0.53763 0.57592 0.69495 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D22 D19 D12 A28 1 0.79369 0.27131 0.25356 -0.16762 -0.15269 D9 A31 A22 A20 D13 1 -0.14295 -0.12698 -0.11506 0.11490 -0.11365 RFO step: Lambda0=2.729408891D-05 Lambda=-1.56859738D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.971 Iteration 1 RMS(Cart)= 0.13816370 RMS(Int)= 0.00939635 Iteration 2 RMS(Cart)= 0.01277871 RMS(Int)= 0.00216572 Iteration 3 RMS(Cart)= 0.00008503 RMS(Int)= 0.00216449 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00216449 Iteration 1 RMS(Cart)= 0.00003724 RMS(Int)= 0.00000775 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000803 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74422 -0.00111 0.00000 0.01724 0.01556 2.75978 R2 2.77177 -0.00225 0.00000 -0.00876 -0.00904 2.76273 R3 2.60729 -0.00016 0.00000 -0.01316 -0.01320 2.59409 R4 2.77891 -0.00287 0.00000 -0.01108 -0.01155 2.76736 R5 2.59388 0.00210 0.00000 0.00302 0.00211 2.59600 R6 2.55042 0.00382 0.00000 0.02500 0.02527 2.57569 R7 2.06166 -0.00007 0.00000 -0.00100 -0.00100 2.06066 R8 2.74007 -0.00329 0.00000 -0.01239 -0.01158 2.72850 R9 2.05846 -0.00006 0.00000 -0.00067 -0.00067 2.05779 R10 2.55210 0.00348 0.00000 0.02323 0.02377 2.57587 R11 2.05876 -0.00006 0.00000 -0.00111 -0.00111 2.05766 R12 2.06177 -0.00008 0.00000 -0.00113 -0.00113 2.06064 R13 2.04321 0.00037 0.00000 0.00446 0.00446 2.04766 R14 4.53534 -0.00978 0.00000 0.00000 0.00000 4.53534 R15 2.05998 -0.00060 0.00000 -0.00136 -0.00136 2.05862 R16 2.03970 0.00045 0.00000 0.00822 0.00822 2.04792 R17 4.69042 -0.00631 0.00000 -0.21112 -0.20971 4.48071 R18 2.05723 -0.00024 0.00000 0.00349 0.00349 2.06072 R19 2.69828 0.00064 0.00000 0.00738 0.00738 2.70567 R20 2.68392 -0.00008 0.00000 0.00126 0.00126 2.68518 A1 2.05223 0.00007 0.00000 0.00215 0.00240 2.05462 A2 2.17161 0.00080 0.00000 -0.00982 -0.01521 2.15640 A3 2.05067 -0.00098 0.00000 0.00552 0.01043 2.06110 A4 2.04663 0.00063 0.00000 -0.00014 0.00123 2.04786 A5 2.18497 -0.00065 0.00000 -0.01395 -0.01987 2.16510 A6 2.04332 -0.00005 0.00000 0.01231 0.01652 2.05985 A7 2.13575 0.00003 0.00000 -0.00045 -0.00162 2.13413 A8 2.03518 -0.00028 0.00000 0.00644 0.00698 2.04216 A9 2.11123 0.00025 0.00000 -0.00566 -0.00504 2.10619 A10 2.09624 -0.00047 0.00000 0.00123 0.00125 2.09748 A11 2.12677 0.00051 0.00000 -0.00539 -0.00540 2.12137 A12 2.06018 -0.00004 0.00000 0.00415 0.00414 2.06432 A13 2.09680 -0.00049 0.00000 -0.00067 -0.00037 2.09643 A14 2.06033 -0.00004 0.00000 0.00465 0.00449 2.06482 A15 2.12606 0.00053 0.00000 -0.00397 -0.00413 2.12193 A16 2.13419 0.00023 0.00000 -0.00093 -0.00183 2.13236 A17 2.03584 -0.00035 0.00000 0.00584 0.00625 2.04209 A18 2.11184 0.00012 0.00000 -0.00438 -0.00397 2.10787 A19 2.18858 0.00099 0.00000 0.02982 0.02679 2.21537 A20 1.79583 -0.00246 0.00000 -0.10036 -0.10466 1.69117 A21 2.04452 0.00040 0.00000 0.01315 0.01425 2.05877 A22 1.41520 -0.00088 0.00000 -0.01064 -0.01003 1.40517 A23 1.96232 -0.00015 0.00000 -0.01144 -0.01203 1.95029 A24 1.89436 0.00086 0.00000 0.05228 0.05767 1.95203 A25 2.22102 -0.00034 0.00000 0.02330 0.02355 2.24457 A26 1.75566 -0.00323 0.00000 -0.04680 -0.05493 1.70074 A27 2.04874 0.00076 0.00000 0.00310 0.00475 2.05349 A28 1.28233 0.00200 0.00000 0.10687 0.10996 1.39229 A29 1.97765 -0.00052 0.00000 -0.04728 -0.05071 1.92695 A30 1.93399 0.00184 0.00000 0.02141 0.02454 1.95854 A31 1.33521 0.00283 0.00000 0.02622 0.01844 1.35366 A32 1.73169 -0.00093 0.00000 -0.00852 -0.00777 1.72392 A33 2.02892 0.00069 0.00000 0.05183 0.05437 2.08329 A34 1.74283 -0.00148 0.00000 -0.03086 -0.03089 1.71194 A35 2.15141 0.00012 0.00000 0.00660 0.00699 2.15841 A36 2.23941 -0.00005 0.00000 -0.02085 -0.02290 2.21651 D1 0.00789 -0.00014 0.00000 0.00155 0.00265 0.01055 D2 -2.99141 0.00052 0.00000 0.01566 0.01812 -2.97329 D3 3.00443 -0.00104 0.00000 -0.01584 -0.01488 2.98956 D4 0.00512 -0.00038 0.00000 -0.00172 0.00060 0.00572 D5 -0.07796 0.00005 0.00000 0.00811 0.00685 -0.07112 D6 3.11827 -0.00018 0.00000 -0.00276 -0.00350 3.11478 D7 -3.08473 0.00075 0.00000 0.02555 0.02554 -3.05920 D8 0.11150 0.00052 0.00000 0.01468 0.01519 0.12670 D9 1.10971 -0.00530 0.00000 -0.22156 -0.22162 0.88809 D10 -0.42871 -0.00267 0.00000 -0.14386 -0.13690 -0.56561 D11 -2.50460 -0.00221 0.00000 -0.14483 -0.14218 -2.64678 D12 -2.17682 -0.00613 0.00000 -0.23918 -0.23983 -2.41665 D13 2.56795 -0.00350 0.00000 -0.16148 -0.15511 2.41284 D14 0.49205 -0.00304 0.00000 -0.16245 -0.16039 0.33166 D15 0.06634 0.00012 0.00000 -0.01120 -0.01141 0.05493 D16 -3.12358 0.00013 0.00000 -0.00369 -0.00330 -3.12688 D17 3.07741 -0.00055 0.00000 -0.02626 -0.02888 3.04853 D18 -0.11251 -0.00053 0.00000 -0.01875 -0.02077 -0.13328 D19 -0.94393 0.00253 0.00000 0.06438 0.06519 -0.87874 D20 0.40363 0.00266 0.00000 0.16459 0.16329 0.56692 D21 2.50253 0.00304 0.00000 0.15957 0.15760 2.66013 D22 2.33971 0.00314 0.00000 0.07938 0.08191 2.42161 D23 -2.59592 0.00327 0.00000 0.17959 0.18001 -2.41591 D24 -0.49702 0.00365 0.00000 0.17458 0.17432 -0.32270 D25 -0.07296 0.00002 0.00000 0.01122 0.01067 -0.06228 D26 3.07024 0.00003 0.00000 0.01393 0.01404 3.08429 D27 3.11902 0.00002 0.00000 0.00305 0.00194 3.12097 D28 -0.02096 0.00002 0.00000 0.00577 0.00532 -0.01565 D29 0.00136 -0.00007 0.00000 -0.00119 -0.00073 0.00063 D30 3.14079 0.00007 0.00000 0.00500 0.00551 -3.13688 D31 3.14141 -0.00008 0.00000 -0.00381 -0.00400 3.13740 D32 -0.00235 0.00006 0.00000 0.00238 0.00224 -0.00011 D33 0.07511 0.00003 0.00000 -0.00867 -0.00817 0.06694 D34 -3.12346 0.00025 0.00000 0.00298 0.00287 -3.12059 D35 -3.06424 -0.00012 0.00000 -0.01511 -0.01463 -3.07887 D36 0.02037 0.00010 0.00000 -0.00346 -0.00359 0.01678 D37 0.43980 0.00325 0.00000 0.16910 0.17075 0.61055 D38 2.15044 0.00229 0.00000 0.14239 0.14284 2.29329 D39 -1.66689 0.00189 0.00000 0.14973 0.15126 -1.51563 D40 -1.73212 0.00230 0.00000 0.13696 0.13657 -1.59555 D41 -0.02148 0.00134 0.00000 0.11025 0.10867 0.08719 D42 2.44437 0.00094 0.00000 0.11759 0.11709 2.56146 D43 2.61757 0.00276 0.00000 0.15433 0.15486 2.77244 D44 -1.95497 0.00180 0.00000 0.12763 0.12696 -1.82801 D45 0.51088 0.00140 0.00000 0.13497 0.13538 0.64626 D46 -0.43311 -0.00336 0.00000 -0.17351 -0.17395 -0.60705 D47 -2.12975 -0.00313 0.00000 -0.17524 -0.17486 -2.30461 D48 1.53452 -0.00081 0.00000 -0.09540 -0.09684 1.43767 D49 1.76493 -0.00294 0.00000 -0.13670 -0.13775 1.62718 D50 0.06829 -0.00271 0.00000 -0.13844 -0.13866 -0.07037 D51 -2.55063 -0.00039 0.00000 -0.05860 -0.06065 -2.61128 D52 -2.61242 -0.00325 0.00000 -0.15993 -0.15863 -2.77105 D53 1.97413 -0.00301 0.00000 -0.16167 -0.15954 1.81458 D54 -0.64479 -0.00069 0.00000 -0.08183 -0.08153 -0.72632 Item Value Threshold Converged? Maximum Force 0.006177 0.000450 NO RMS Force 0.001893 0.000300 NO Maximum Displacement 0.703163 0.001800 NO RMS Displacement 0.143120 0.001200 NO Predicted change in Energy=-1.374746D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461626 -0.459713 -0.337163 2 6 0 0.510268 0.999723 -0.315129 3 6 0 1.774752 1.624502 0.078916 4 6 0 2.892327 0.894657 0.354813 5 6 0 2.839133 -0.548136 0.339155 6 6 0 1.670519 -1.186332 0.047501 7 6 0 -0.694507 -1.177687 -0.516786 8 6 0 -0.590179 1.808364 -0.464404 9 1 0 1.800956 2.714276 0.107205 10 1 0 3.840336 1.373338 0.595486 11 1 0 3.748831 -1.100855 0.568454 12 1 0 1.613407 -2.275270 0.051741 13 1 0 -1.427159 -1.045761 -1.304159 14 1 0 -1.353665 1.776215 -1.232835 15 8 0 -3.190000 0.441992 -0.430837 16 8 0 -2.354075 0.289469 1.976561 17 16 0 -2.168695 0.373155 0.570256 18 1 0 -0.752873 -2.171103 -0.073549 19 1 0 -0.561198 2.793749 0.001793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460413 0.000000 3 C 2.498274 1.464425 0.000000 4 C 2.867308 2.476705 1.362999 0.000000 5 C 2.473411 2.871858 2.433308 1.443858 0.000000 6 C 1.461972 2.501304 2.812941 2.432647 1.363091 7 C 1.372733 2.496650 3.782111 4.233164 3.689930 8 C 2.503330 1.373742 2.433495 3.692401 4.237804 9 H 3.473539 2.187220 1.090456 2.136214 3.431463 10 H 3.955451 3.472486 2.143960 1.088935 2.181782 11 H 3.469427 3.959980 3.400618 2.182043 1.088865 12 H 2.184970 3.475211 3.903203 3.431607 2.137289 13 H 2.201373 2.985935 4.392657 5.017506 4.598843 14 H 3.016104 2.217964 3.395688 4.618031 5.045127 15 O 3.762476 3.743853 5.129030 6.149541 6.158222 16 O 3.720587 3.736411 4.736093 5.524586 5.509273 17 S 2.904422 2.890214 4.166300 5.092379 5.097110 18 H 2.115031 3.421699 4.562757 4.782245 3.963188 19 H 3.427255 2.113529 2.613379 3.957020 4.779567 6 7 8 9 10 6 C 0.000000 7 C 2.431428 0.000000 8 C 3.786952 2.988332 0.000000 9 H 3.903245 4.665198 2.620102 0.000000 10 H 3.400045 5.320684 4.576251 2.489096 0.000000 11 H 2.144313 4.574593 5.325163 4.308386 2.476032 12 H 1.090443 2.618087 4.668861 4.993377 4.308969 13 H 3.382655 1.083577 3.090591 5.152722 6.099770 14 H 4.422853 3.110104 1.083711 3.553491 5.521114 15 O 5.148290 2.976278 2.937205 5.510209 7.165638 16 O 4.700704 3.335190 3.372934 5.161246 6.438389 17 S 4.176701 2.400000 2.371088 4.631780 6.091753 18 H 2.618636 1.089377 4.001924 5.515581 5.840226 19 H 4.563298 4.007367 1.090486 2.365840 4.662997 11 12 13 14 15 11 H 0.000000 12 H 2.491240 0.000000 13 H 5.504597 3.548972 0.000000 14 H 6.128428 5.183452 2.823833 0.000000 15 O 7.178185 5.539776 2.466518 2.407380 0.000000 16 O 6.415701 5.101346 3.661303 3.675793 2.552959 17 S 6.098346 4.646215 2.465082 2.425693 1.431778 18 H 4.671503 2.371884 1.798738 4.157669 3.591032 19 H 5.836557 5.516009 4.146954 1.785408 3.553664 16 17 18 19 16 O 0.000000 17 S 1.420938 0.000000 18 H 3.580672 2.981993 0.000000 19 H 3.658624 2.960822 4.969121 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 -0.733281 0.723186 -0.472159 2 6 0 -0.725312 -0.736971 -0.446056 3 6 0 -1.940499 -1.407798 0.020693 4 6 0 -3.067178 -0.719793 0.359820 5 6 0 -3.069609 0.723925 0.339836 6 6 0 -1.944685 1.404857 -0.019184 7 6 0 0.382614 1.483712 -0.718686 8 6 0 0.394542 -1.503975 -0.657715 9 1 0 -1.923775 -2.497693 0.051417 10 1 0 -3.980987 -1.233158 0.655100 11 1 0 -3.984881 1.242631 0.620633 12 1 0 -1.928673 2.495182 -0.019212 13 1 0 1.073249 1.377104 -1.546814 14 1 0 1.110818 -1.445403 -1.468855 15 8 0 2.938421 -0.040394 -0.775101 16 8 0 2.237124 0.087874 1.676292 17 16 0 1.974493 -0.007064 0.283067 18 1 0 0.428734 2.479979 -0.280432 19 1 0 0.429723 -2.488315 -0.189743 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1014900 0.6321019 0.5767807 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 333.2580145380 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 -0.014311 0.010978 -0.005928 Ang= -2.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.155757652642E-01 A.U. after 18 cycles NFock= 17 Conv=0.95D-08 -V/T= 1.0005 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 0.004643888 0.007746709 0.000687321 2 6 0.006343142 -0.006823427 -0.000843034 3 6 0.005279723 -0.006448184 0.003695509 4 6 -0.008248950 0.003909044 -0.001771072 5 6 -0.008570760 -0.003247042 -0.001788471 6 6 0.007305402 0.005729462 0.003896581 7 6 -0.007686174 0.000936604 0.002394973 8 6 -0.006347562 0.001257826 0.003769521 9 1 -0.000064899 -0.000371120 -0.000203552 10 1 -0.000231883 -0.000077931 -0.000036190 11 1 -0.000213724 0.000086663 0.000060860 12 1 0.000067531 0.000313187 -0.000115689 13 1 0.000214074 0.004563130 0.000938557 14 1 0.001605305 -0.005442279 -0.001123905 15 8 -0.002152670 0.000187649 0.002255015 16 8 0.002919963 0.000617622 0.001273301 17 16 0.007582648 -0.003158351 -0.006509755 18 1 -0.001492381 -0.001135622 -0.003604981 19 1 -0.000952674 0.001356061 -0.002974989 ------------------------------------------------------------------- Cartesian Forces: Max 0.008570760 RMS 0.003891844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010067600 RMS 0.002160524 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04319 0.00273 0.00381 0.00902 0.01131 Eigenvalues --- 0.01235 0.01573 0.01797 0.01924 0.02104 Eigenvalues --- 0.02495 0.02648 0.02703 0.02721 0.02978 Eigenvalues --- 0.03055 0.03253 0.03868 0.04795 0.04929 Eigenvalues --- 0.05326 0.05607 0.07019 0.08884 0.10753 Eigenvalues --- 0.10927 0.11000 0.11136 0.11874 0.14966 Eigenvalues --- 0.15382 0.16210 0.23838 0.23902 0.24328 Eigenvalues --- 0.24994 0.25739 0.26403 0.26467 0.27695 Eigenvalues --- 0.28093 0.34169 0.41365 0.45068 0.46712 Eigenvalues --- 0.47855 0.51641 0.53758 0.57537 0.69614 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D22 D19 D12 A28 1 0.79817 0.26527 0.25095 -0.16648 -0.15847 D9 A31 D13 A20 D14 1 -0.14430 -0.13049 -0.12357 0.10966 -0.10805 RFO step: Lambda0=7.125556118D-05 Lambda=-1.06949312D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13232998 RMS(Int)= 0.00746868 Iteration 2 RMS(Cart)= 0.00946209 RMS(Int)= 0.00175338 Iteration 3 RMS(Cart)= 0.00003308 RMS(Int)= 0.00175324 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00175324 Iteration 1 RMS(Cart)= 0.00003000 RMS(Int)= 0.00000694 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000723 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75978 -0.00758 0.00000 -0.03666 -0.03788 2.72190 R2 2.76273 -0.00141 0.00000 0.02175 0.02150 2.78423 R3 2.59409 0.00438 0.00000 0.01323 0.01345 2.60753 R4 2.76736 -0.00304 0.00000 0.01526 0.01490 2.78226 R5 2.59600 0.00266 0.00000 0.00772 0.00691 2.60291 R6 2.57569 -0.01007 0.00000 -0.04464 -0.04438 2.53131 R7 2.06066 -0.00038 0.00000 0.00067 0.00067 2.06133 R8 2.72850 -0.00135 0.00000 0.02602 0.02668 2.75518 R9 2.05779 -0.00024 0.00000 0.00148 0.00148 2.05927 R10 2.57587 -0.01004 0.00000 -0.04531 -0.04491 2.53096 R11 2.05766 -0.00021 0.00000 0.00164 0.00164 2.05929 R12 2.06064 -0.00032 0.00000 0.00091 0.00091 2.06155 R13 2.04766 -0.00027 0.00000 0.00181 0.00181 2.04948 R14 4.53534 -0.00790 0.00000 0.00000 0.00000 4.53534 R15 2.05862 -0.00035 0.00000 -0.00449 -0.00449 2.05414 R16 2.04792 -0.00017 0.00000 0.00660 0.00660 2.05452 R17 4.48071 -0.00486 0.00000 -0.13673 -0.13575 4.34495 R18 2.06072 -0.00007 0.00000 -0.00357 -0.00357 2.05715 R19 2.70567 -0.00003 0.00000 0.00469 0.00469 2.71036 R20 2.68518 0.00084 0.00000 0.00537 0.00537 2.69056 A1 2.05462 -0.00074 0.00000 -0.00085 -0.00078 2.05385 A2 2.15640 -0.00019 0.00000 -0.01613 -0.02004 2.13636 A3 2.06110 0.00087 0.00000 0.01762 0.02133 2.08244 A4 2.04786 0.00042 0.00000 0.00720 0.00820 2.05606 A5 2.16510 -0.00105 0.00000 -0.02250 -0.02726 2.13784 A6 2.05985 0.00056 0.00000 0.01513 0.01868 2.07853 A7 2.13413 -0.00009 0.00000 -0.00651 -0.00744 2.12669 A8 2.04216 -0.00007 0.00000 -0.00849 -0.00807 2.03409 A9 2.10619 0.00016 0.00000 0.01534 0.01581 2.12200 A10 2.09748 0.00022 0.00000 0.00285 0.00289 2.10037 A11 2.12137 -0.00014 0.00000 0.01135 0.01133 2.13270 A12 2.06432 -0.00007 0.00000 -0.01420 -0.01422 2.05010 A13 2.09643 0.00025 0.00000 0.00393 0.00413 2.10056 A14 2.06482 -0.00010 0.00000 -0.01490 -0.01500 2.04982 A15 2.12193 -0.00015 0.00000 0.01096 0.01086 2.13279 A16 2.13236 -0.00005 0.00000 -0.00448 -0.00524 2.12713 A17 2.04209 0.00004 0.00000 -0.00895 -0.00864 2.03346 A18 2.10787 0.00002 0.00000 0.01405 0.01437 2.12224 A19 2.21537 -0.00023 0.00000 -0.00057 -0.00187 2.21350 A20 1.69117 -0.00071 0.00000 -0.08662 -0.09105 1.60012 A21 2.05877 0.00032 0.00000 0.01909 0.02047 2.07924 A22 1.40517 -0.00029 0.00000 0.01295 0.01230 1.41748 A23 1.95029 0.00019 0.00000 -0.00342 -0.00409 1.94620 A24 1.95203 0.00021 0.00000 0.04128 0.04587 1.99790 A25 2.24457 -0.00135 0.00000 -0.03533 -0.03510 2.20947 A26 1.70074 -0.00065 0.00000 -0.05243 -0.05939 1.64134 A27 2.05349 0.00030 0.00000 0.01975 0.02105 2.07454 A28 1.39229 0.00043 0.00000 0.07267 0.07487 1.46716 A29 1.92695 0.00097 0.00000 0.00799 0.00707 1.93401 A30 1.95854 0.00027 0.00000 -0.00179 0.00169 1.96023 A31 1.35366 0.00047 0.00000 -0.00668 -0.01342 1.34024 A32 1.72392 -0.00033 0.00000 0.00740 0.00819 1.73211 A33 2.08329 0.00084 0.00000 0.04054 0.04277 2.12606 A34 1.71194 0.00014 0.00000 0.03028 0.03074 1.74268 A35 2.15841 -0.00051 0.00000 -0.03385 -0.03119 2.12722 A36 2.21651 -0.00031 0.00000 -0.02487 -0.02674 2.18976 D1 0.01055 -0.00025 0.00000 -0.00766 -0.00700 0.00355 D2 -2.97329 0.00015 0.00000 -0.00787 -0.00603 -2.97932 D3 2.98956 -0.00059 0.00000 -0.00127 -0.00116 2.98839 D4 0.00572 -0.00018 0.00000 -0.00148 -0.00020 0.00552 D5 -0.07112 0.00030 0.00000 0.02511 0.02421 -0.04691 D6 3.11478 0.00003 0.00000 0.00898 0.00852 3.12329 D7 -3.05920 0.00070 0.00000 0.02219 0.02243 -3.03676 D8 0.12670 0.00043 0.00000 0.00606 0.00674 0.13343 D9 0.88809 -0.00235 0.00000 -0.16640 -0.16578 0.72231 D10 -0.56561 -0.00145 0.00000 -0.11826 -0.11316 -0.67877 D11 -2.64678 -0.00137 0.00000 -0.11810 -0.11576 -2.76255 D12 -2.41665 -0.00282 0.00000 -0.16161 -0.16185 -2.57850 D13 2.41284 -0.00192 0.00000 -0.11347 -0.10923 2.30361 D14 0.33166 -0.00185 0.00000 -0.11331 -0.11183 0.21983 D15 0.05493 0.00007 0.00000 -0.01327 -0.01324 0.04169 D16 -3.12688 0.00012 0.00000 -0.00330 -0.00300 -3.12988 D17 3.04853 -0.00046 0.00000 -0.01653 -0.01841 3.03012 D18 -0.13328 -0.00041 0.00000 -0.00657 -0.00818 -0.14145 D19 -0.87874 0.00128 0.00000 0.09376 0.09406 -0.78468 D20 0.56692 0.00128 0.00000 0.14435 0.14241 0.70933 D21 2.66013 0.00130 0.00000 0.11546 0.11330 2.77343 D22 2.42161 0.00170 0.00000 0.09424 0.09598 2.51760 D23 -2.41591 0.00170 0.00000 0.14482 0.14434 -2.27158 D24 -0.32270 0.00172 0.00000 0.11593 0.11522 -0.20748 D25 -0.06228 0.00006 0.00000 0.01777 0.01730 -0.04499 D26 3.08429 0.00005 0.00000 0.01726 0.01731 3.10160 D27 3.12097 0.00002 0.00000 0.00800 0.00712 3.12809 D28 -0.01565 0.00000 0.00000 0.00749 0.00714 -0.00851 D29 0.00063 -0.00004 0.00000 -0.00023 0.00006 0.00068 D30 -3.13688 0.00003 0.00000 0.00133 0.00174 -3.13515 D31 3.13740 -0.00003 0.00000 0.00033 0.00011 3.13751 D32 -0.00011 0.00004 0.00000 0.00189 0.00179 0.00168 D33 0.06694 -0.00013 0.00000 -0.02148 -0.02106 0.04589 D34 -3.12059 0.00015 0.00000 -0.00534 -0.00517 -3.12576 D35 -3.07887 -0.00020 0.00000 -0.02316 -0.02288 -3.10175 D36 0.01678 0.00008 0.00000 -0.00702 -0.00700 0.00979 D37 0.61055 0.00166 0.00000 0.14867 0.14913 0.75968 D38 2.29329 0.00194 0.00000 0.17754 0.17745 2.47074 D39 -1.51563 0.00192 0.00000 0.18751 0.18920 -1.32643 D40 -1.59555 0.00182 0.00000 0.13863 0.13817 -1.45737 D41 0.08719 0.00209 0.00000 0.16751 0.16649 0.25368 D42 2.56146 0.00208 0.00000 0.17748 0.17824 2.73971 D43 2.77244 0.00172 0.00000 0.13898 0.13854 2.91098 D44 -1.82801 0.00200 0.00000 0.16786 0.16686 -1.66115 D45 0.64626 0.00198 0.00000 0.17783 0.17861 0.82487 D46 -0.60705 -0.00217 0.00000 -0.15371 -0.15316 -0.76021 D47 -2.30461 -0.00185 0.00000 -0.15438 -0.15344 -2.45804 D48 1.43767 -0.00090 0.00000 -0.11228 -0.11306 1.32462 D49 1.62718 -0.00345 0.00000 -0.18117 -0.18120 1.44598 D50 -0.07037 -0.00313 0.00000 -0.18183 -0.18148 -0.25186 D51 -2.61128 -0.00218 0.00000 -0.13973 -0.14110 -2.75238 D52 -2.77105 -0.00225 0.00000 -0.14547 -0.14480 -2.91585 D53 1.81458 -0.00193 0.00000 -0.14614 -0.14509 1.66950 D54 -0.72632 -0.00099 0.00000 -0.10404 -0.10470 -0.83103 Item Value Threshold Converged? Maximum Force 0.010077 0.000450 NO RMS Force 0.002022 0.000300 NO Maximum Displacement 0.728554 0.001800 NO RMS Displacement 0.135096 0.001200 NO Predicted change in Energy=-9.014005D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457761 -0.459122 -0.393645 2 6 0 0.500554 0.980235 -0.360869 3 6 0 1.743006 1.619966 0.102540 4 6 0 2.823546 0.903806 0.439942 5 6 0 2.780320 -0.553218 0.409795 6 6 0 1.660164 -1.189657 0.043743 7 6 0 -0.705802 -1.158897 -0.639446 8 6 0 -0.617210 1.758514 -0.566092 9 1 0 1.749018 2.710419 0.129858 10 1 0 3.757602 1.372571 0.748631 11 1 0 3.684223 -1.088624 0.699299 12 1 0 1.600779 -2.278852 0.027980 13 1 0 -1.466478 -0.917830 -1.373937 14 1 0 -1.365835 1.625468 -1.343184 15 8 0 -3.178832 0.442066 -0.145626 16 8 0 -1.968541 0.377817 2.087067 17 16 0 -1.995822 0.389627 0.663596 18 1 0 -0.780211 -2.193157 -0.313346 19 1 0 -0.618438 2.783451 -0.199288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440366 0.000000 3 C 2.494126 1.472308 0.000000 4 C 2.854712 2.458339 1.339512 0.000000 5 C 2.459401 2.853548 2.427582 1.457977 0.000000 6 C 1.473351 2.493359 2.811459 2.427554 1.339328 7 C 1.379848 2.471595 3.777470 4.228016 3.690637 8 C 2.470468 1.377400 2.457007 3.685300 4.223704 9 H 3.462281 2.189295 1.090811 2.124761 3.434133 10 H 3.943203 3.463132 2.130079 1.089720 2.185989 11 H 3.464226 3.942066 3.385396 2.185821 1.089731 12 H 2.189903 3.461697 3.902124 3.434266 2.124833 13 H 2.207732 2.915163 4.349849 5.001282 4.620600 14 H 2.927908 2.205601 3.428562 4.609907 5.001021 15 O 3.754791 3.724759 5.066904 6.048523 6.067172 16 O 3.569501 3.528700 4.388264 5.094485 5.121694 17 S 2.803249 2.762288 3.975846 4.851877 4.874927 18 H 2.132111 3.422431 4.591241 4.810997 3.986191 19 H 3.422025 2.128341 2.649757 3.973529 4.801655 6 7 8 9 10 6 C 0.000000 7 C 2.462821 0.000000 8 C 3.774923 2.919677 0.000000 9 H 3.902038 4.646458 2.643767 0.000000 10 H 3.385428 5.315737 4.584368 2.491411 0.000000 11 H 2.129971 4.590152 5.311285 4.301396 2.462783 12 H 1.090927 2.649542 4.644645 4.992512 4.301641 13 H 3.443777 1.084536 2.921761 5.075924 6.086234 14 H 4.359492 2.946792 1.087204 3.612378 5.539788 15 O 5.110212 2.987109 2.910624 5.431852 7.055469 16 O 4.449679 3.374889 3.282022 4.805407 5.964030 17 S 4.030458 2.400000 2.299251 4.437880 5.837405 18 H 2.662697 1.087002 3.963099 5.535204 5.868045 19 H 4.586576 3.967805 1.088596 2.391342 4.694556 11 12 13 14 15 11 H 0.000000 12 H 2.491596 0.000000 13 H 5.554926 3.636732 0.000000 14 H 6.086142 5.091621 2.545475 0.000000 15 O 7.082262 5.502565 2.508031 2.474176 0.000000 16 O 6.002507 4.902833 3.729520 3.699529 2.540443 17 S 5.869363 4.523310 2.478143 2.439540 1.434260 18 H 4.709205 2.406857 1.795070 3.998177 3.567340 19 H 5.857757 5.532042 3.974727 1.791096 3.469953 16 17 18 19 16 O 0.000000 17 S 1.423781 0.000000 18 H 3.712683 3.017101 0.000000 19 H 3.582913 2.893466 4.980542 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 -0.699088 0.754031 -0.523580 2 6 0 -0.667812 -0.685245 -0.570056 3 6 0 -1.844803 -1.414258 -0.069133 4 6 0 -2.936102 -0.775872 0.373386 5 6 0 -2.967661 0.680902 0.423459 6 6 0 -1.906212 1.394893 0.026795 7 6 0 0.410109 1.527049 -0.799449 8 6 0 0.472093 -1.390668 -0.886641 9 1 0 -1.794629 -2.503374 -0.103468 10 1 0 -3.824076 -1.309666 0.711107 11 1 0 -3.876924 1.151043 0.797255 12 1 0 -1.902390 2.484983 0.069333 13 1 0 1.133630 1.366604 -1.591278 14 1 0 1.162218 -1.176432 -1.698948 15 8 0 2.986356 0.036156 -0.548428 16 8 0 1.918774 -0.083957 1.753679 17 16 0 1.856051 -0.018022 0.332809 18 1 0 0.453384 2.544850 -0.420263 19 1 0 0.547798 -2.432255 -0.579385 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0382146 0.6706653 0.6191825 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 335.7812234531 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999369 -0.032675 0.013417 -0.003688 Ang= -4.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.888698035595E-02 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 1.0003 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 0.003476375 -0.011026993 -0.000785565 2 6 0.010775815 0.007655038 -0.000109059 3 6 -0.018807775 0.006075196 -0.005021612 4 6 0.012974059 -0.014013885 0.004179040 5 6 0.013560788 0.013045004 0.004817474 6 6 -0.019583877 -0.005068651 -0.005511389 7 6 -0.000112880 0.005424073 0.006921650 8 6 -0.005090863 0.000093972 0.004632688 9 1 -0.000245526 0.000063508 -0.000102767 10 1 0.000161486 -0.000110257 0.000078238 11 1 0.000166410 0.000071058 0.000089537 12 1 -0.000274649 0.000023737 -0.000226324 13 1 0.001699353 0.002778931 0.000191979 14 1 0.001697343 -0.003097319 -0.000708580 15 8 -0.000230446 -0.000022874 0.001818017 16 8 0.004682597 0.000328912 0.000322519 17 16 -0.003074583 -0.002714951 -0.006994694 18 1 -0.000914598 -0.000136329 -0.001954209 19 1 -0.000859030 0.000631832 -0.001636942 ------------------------------------------------------------------- Cartesian Forces: Max 0.019583877 RMS 0.006173390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016380244 RMS 0.002717006 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04265 0.00108 0.00360 0.00900 0.01131 Eigenvalues --- 0.01235 0.01585 0.01793 0.01903 0.02115 Eigenvalues --- 0.02491 0.02629 0.02702 0.02718 0.02970 Eigenvalues --- 0.03054 0.03248 0.03861 0.04688 0.04885 Eigenvalues --- 0.05290 0.05610 0.07041 0.09251 0.10540 Eigenvalues --- 0.10899 0.10971 0.11179 0.11700 0.14964 Eigenvalues --- 0.15381 0.16209 0.23834 0.23900 0.24880 Eigenvalues --- 0.24984 0.25750 0.26413 0.26518 0.27704 Eigenvalues --- 0.28093 0.33817 0.41180 0.45069 0.46545 Eigenvalues --- 0.47855 0.51646 0.53764 0.57495 0.69613 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D22 D19 A28 D12 1 0.80424 0.25296 0.24146 -0.17321 -0.16141 D9 D13 A31 D10 A20 1 -0.13994 -0.13094 -0.12912 -0.10948 0.10824 RFO step: Lambda0=2.151168237D-04 Lambda=-9.63420074D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10236020 RMS(Int)= 0.00622008 Iteration 2 RMS(Cart)= 0.00681590 RMS(Int)= 0.00082930 Iteration 3 RMS(Cart)= 0.00003338 RMS(Int)= 0.00082860 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00082860 Iteration 1 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72190 0.00467 0.00000 0.06539 0.06481 2.78670 R2 2.78423 -0.00663 0.00000 -0.06088 -0.06095 2.72328 R3 2.60753 -0.00373 0.00000 -0.02143 -0.02127 2.58626 R4 2.78226 -0.00620 0.00000 -0.06602 -0.06615 2.71611 R5 2.60291 0.00276 0.00000 0.01483 0.01432 2.61723 R6 2.53131 0.01638 0.00000 0.08734 0.08741 2.61872 R7 2.06133 0.00006 0.00000 -0.00387 -0.00387 2.05746 R8 2.75518 -0.00553 0.00000 -0.05738 -0.05717 2.69801 R9 2.05927 0.00011 0.00000 -0.00223 -0.00223 2.05705 R10 2.53096 0.01630 0.00000 0.08637 0.08652 2.61748 R11 2.05929 0.00013 0.00000 -0.00186 -0.00186 2.05743 R12 2.06155 -0.00001 0.00000 -0.00406 -0.00406 2.05749 R13 2.04948 -0.00070 0.00000 0.00420 0.00420 2.05368 R14 4.53534 -0.00509 0.00000 0.00000 0.00000 4.53534 R15 2.05414 -0.00039 0.00000 -0.00206 -0.00206 2.05207 R16 2.05452 -0.00028 0.00000 0.00637 0.00637 2.06089 R17 4.34495 -0.00210 0.00000 -0.00027 0.00013 4.34508 R18 2.05715 0.00004 0.00000 -0.00480 -0.00480 2.05235 R19 2.71036 -0.00084 0.00000 -0.00372 -0.00372 2.70664 R20 2.69056 0.00041 0.00000 0.00180 0.00180 2.69236 A1 2.05385 0.00156 0.00000 0.00273 0.00298 2.05683 A2 2.13636 -0.00082 0.00000 -0.04232 -0.04413 2.09223 A3 2.08244 -0.00084 0.00000 0.03872 0.04023 2.12267 A4 2.05606 0.00163 0.00000 0.01174 0.01228 2.06834 A5 2.13784 -0.00294 0.00000 -0.05924 -0.06165 2.07619 A6 2.07853 0.00119 0.00000 0.04421 0.04579 2.12431 A7 2.12669 -0.00065 0.00000 -0.01066 -0.01114 2.11556 A8 2.03409 0.00005 0.00000 0.02710 0.02731 2.06140 A9 2.12200 0.00061 0.00000 -0.01617 -0.01595 2.10605 A10 2.10037 -0.00107 0.00000 0.00182 0.00170 2.10207 A11 2.13270 0.00072 0.00000 -0.02494 -0.02488 2.10782 A12 2.05010 0.00036 0.00000 0.02311 0.02317 2.07326 A13 2.10056 -0.00096 0.00000 0.00346 0.00343 2.10399 A14 2.04982 0.00032 0.00000 0.02251 0.02252 2.07234 A15 2.13279 0.00064 0.00000 -0.02598 -0.02597 2.10682 A16 2.12713 -0.00050 0.00000 -0.00805 -0.00841 2.11872 A17 2.03346 -0.00010 0.00000 0.02728 0.02743 2.06089 A18 2.12224 0.00060 0.00000 -0.01891 -0.01877 2.10346 A19 2.21350 -0.00013 0.00000 -0.00556 -0.00579 2.20771 A20 1.60012 0.00264 0.00000 -0.00124 -0.00348 1.59665 A21 2.07924 -0.00096 0.00000 0.01741 0.01776 2.09699 A22 1.41748 -0.00174 0.00000 -0.01752 -0.01733 1.40014 A23 1.94620 0.00083 0.00000 -0.01020 -0.01016 1.93604 A24 1.99790 -0.00036 0.00000 0.01036 0.01182 2.00972 A25 2.20947 -0.00101 0.00000 -0.04451 -0.04511 2.16436 A26 1.64134 0.00125 0.00000 -0.00301 -0.00497 1.63637 A27 2.07454 -0.00013 0.00000 0.02362 0.02439 2.09892 A28 1.46716 -0.00091 0.00000 0.02012 0.02082 1.48798 A29 1.93401 0.00083 0.00000 0.01076 0.01047 1.94448 A30 1.96023 0.00016 0.00000 -0.00160 -0.00049 1.95974 A31 1.34024 0.00012 0.00000 -0.04637 -0.04986 1.29038 A32 1.73211 0.00037 0.00000 0.04216 0.04392 1.77603 A33 2.12606 -0.00074 0.00000 -0.00529 -0.00872 2.11734 A34 1.74268 0.00030 0.00000 0.07486 0.07561 1.81829 A35 2.12722 -0.00108 0.00000 -0.06650 -0.06598 2.06125 A36 2.18976 0.00085 0.00000 -0.00175 -0.00171 2.18806 D1 0.00355 -0.00014 0.00000 -0.00951 -0.00946 -0.00591 D2 -2.97932 0.00059 0.00000 0.01018 0.00979 -2.96953 D3 2.98839 -0.00100 0.00000 -0.01222 -0.01218 2.97621 D4 0.00552 -0.00027 0.00000 0.00747 0.00707 0.01259 D5 -0.04691 -0.00003 0.00000 0.02086 0.02045 -0.02646 D6 3.12329 -0.00017 0.00000 0.00869 0.00826 3.13155 D7 -3.03676 0.00082 0.00000 0.03092 0.03112 -3.00564 D8 0.13343 0.00067 0.00000 0.01874 0.01893 0.15237 D9 0.72231 0.00026 0.00000 -0.10280 -0.10266 0.61966 D10 -0.67877 0.00043 0.00000 -0.08046 -0.07898 -0.75775 D11 -2.76255 -0.00055 0.00000 -0.09809 -0.09728 -2.85982 D12 -2.57850 -0.00041 0.00000 -0.10881 -0.10908 -2.68758 D13 2.30361 -0.00024 0.00000 -0.08647 -0.08541 2.21820 D14 0.21983 -0.00121 0.00000 -0.10411 -0.10370 0.11613 D15 0.04169 0.00024 0.00000 -0.00572 -0.00561 0.03608 D16 -3.12988 0.00036 0.00000 0.00385 0.00424 -3.12564 D17 3.03012 -0.00085 0.00000 -0.03433 -0.03556 2.99456 D18 -0.14145 -0.00073 0.00000 -0.02476 -0.02571 -0.16716 D19 -0.78468 -0.00044 0.00000 0.05476 0.05495 -0.72974 D20 0.70933 -0.00067 0.00000 0.07699 0.07600 0.78534 D21 2.77343 0.00030 0.00000 0.08196 0.08140 2.85483 D22 2.51760 0.00027 0.00000 0.07768 0.07817 2.59577 D23 -2.27158 0.00004 0.00000 0.09991 0.09923 -2.17235 D24 -0.20748 0.00101 0.00000 0.10488 0.10463 -0.10285 D25 -0.04499 -0.00010 0.00000 0.01099 0.01066 -0.03433 D26 3.10160 0.00002 0.00000 0.01393 0.01379 3.11539 D27 3.12809 -0.00021 0.00000 0.00019 -0.00018 3.12791 D28 -0.00851 -0.00010 0.00000 0.00313 0.00295 -0.00556 D29 0.00068 -0.00001 0.00000 0.00038 0.00043 0.00111 D30 -3.13515 0.00009 0.00000 0.00296 0.00312 -3.13203 D31 3.13751 -0.00012 0.00000 -0.00256 -0.00277 3.13474 D32 0.00168 -0.00002 0.00000 0.00003 -0.00009 0.00159 D33 0.04589 0.00005 0.00000 -0.01648 -0.01627 0.02961 D34 -3.12576 0.00018 0.00000 -0.00293 -0.00303 -3.12880 D35 -3.10175 -0.00006 0.00000 -0.01902 -0.01884 -3.12059 D36 0.00979 0.00007 0.00000 -0.00547 -0.00561 0.00418 D37 0.75968 0.00078 0.00000 0.10506 0.10571 0.86539 D38 2.47074 0.00103 0.00000 0.16747 0.16726 2.63799 D39 -1.32643 0.00205 0.00000 0.21083 0.21110 -1.11533 D40 -1.45737 0.00122 0.00000 0.10910 0.10943 -1.34795 D41 0.25368 0.00147 0.00000 0.17150 0.17098 0.42466 D42 2.73971 0.00249 0.00000 0.21486 0.21482 2.95452 D43 2.91098 0.00105 0.00000 0.12781 0.12827 3.03925 D44 -1.66115 0.00130 0.00000 0.19022 0.18982 -1.47133 D45 0.82487 0.00231 0.00000 0.23358 0.23366 1.05853 D46 -0.76021 -0.00030 0.00000 -0.10116 -0.10184 -0.86205 D47 -2.45804 -0.00064 0.00000 -0.12212 -0.12130 -2.57934 D48 1.32462 -0.00119 0.00000 -0.13980 -0.13860 1.18601 D49 1.44598 -0.00142 0.00000 -0.14546 -0.14646 1.29951 D50 -0.25186 -0.00176 0.00000 -0.16641 -0.16592 -0.41778 D51 -2.75238 -0.00231 0.00000 -0.18410 -0.18323 -2.93561 D52 -2.91585 -0.00088 0.00000 -0.12586 -0.12676 -3.04262 D53 1.66950 -0.00122 0.00000 -0.14681 -0.14622 1.52328 D54 -0.83103 -0.00177 0.00000 -0.16450 -0.16353 -0.99455 Item Value Threshold Converged? Maximum Force 0.016371 0.000450 NO RMS Force 0.002681 0.000300 NO Maximum Displacement 0.536382 0.001800 NO RMS Displacement 0.104189 0.001200 NO Predicted change in Energy=-7.751409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470924 -0.473254 -0.430988 2 6 0 0.523222 1.000054 -0.395614 3 6 0 1.713476 1.632424 0.103623 4 6 0 2.809441 0.885179 0.504669 5 6 0 2.764308 -0.541395 0.469353 6 6 0 1.626151 -1.199182 0.032952 7 6 0 -0.708582 -1.106932 -0.714289 8 6 0 -0.636130 1.718167 -0.637246 9 1 0 1.739300 2.720237 0.141019 10 1 0 3.716153 1.372377 0.858838 11 1 0 3.637970 -1.101076 0.799264 12 1 0 1.588010 -2.287180 0.017442 13 1 0 -1.474127 -0.768065 -1.407223 14 1 0 -1.357523 1.467940 -1.415919 15 8 0 -3.216802 0.395857 0.099958 16 8 0 -1.684699 0.421852 2.123707 17 16 0 -1.925755 0.383436 0.720038 18 1 0 -0.827883 -2.162824 -0.490551 19 1 0 -0.697648 2.766969 -0.362014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474661 0.000000 3 C 2.502724 1.437301 0.000000 4 C 2.861723 2.459777 1.385768 0.000000 5 C 2.464725 2.854242 2.442027 1.427725 0.000000 6 C 1.441097 2.497351 2.833834 2.442796 1.385111 7 C 1.368591 2.461358 3.746921 4.222659 3.712386 8 C 2.463826 1.384980 2.465134 3.724217 4.230030 9 H 3.483441 2.173902 1.088762 2.155199 3.434631 10 H 3.949875 3.450664 2.156082 1.088542 2.172609 11 H 3.455121 3.942605 3.414618 2.172201 1.088747 12 H 2.176993 3.479985 3.922559 3.434115 2.153060 13 H 2.196172 2.852893 4.266827 4.973680 4.640824 14 H 2.842805 2.190238 3.430320 4.625133 4.957940 15 O 3.825778 3.820789 5.082987 6.059607 6.065359 16 O 3.460403 3.399443 4.134467 4.799297 4.843387 17 S 2.793358 2.760867 3.896658 4.766572 4.786946 18 H 2.131922 3.440683 4.606024 4.848805 4.056388 19 H 3.445194 2.147939 2.705093 4.073321 4.860204 6 7 8 9 10 6 C 0.000000 7 C 2.453132 0.000000 8 C 3.752067 2.827078 0.000000 9 H 3.922541 4.622867 2.693048 0.000000 10 H 3.415130 5.310365 4.615214 2.497987 0.000000 11 H 2.155058 4.602542 5.317858 4.317484 2.475405 12 H 1.088777 2.683794 4.627982 5.011226 4.316167 13 H 3.445532 1.086760 2.734310 4.989130 6.054381 14 H 4.256181 2.746520 1.090575 3.685460 5.561100 15 O 5.099298 3.035217 2.991963 5.474246 7.042397 16 O 4.238012 3.368117 3.225335 4.575740 5.627841 17 S 3.948773 2.400000 2.299317 4.385035 5.729607 18 H 2.687926 1.085910 3.888493 5.552801 5.913270 19 H 4.613718 3.889900 1.086058 2.488763 4.787171 11 12 13 14 15 11 H 0.000000 12 H 2.494078 0.000000 13 H 5.577904 3.703251 0.000000 14 H 6.038363 4.983133 2.239060 0.000000 15 O 7.051081 5.503791 2.581323 2.627577 0.000000 16 O 5.692475 4.741923 3.731985 3.705441 2.538420 17 S 5.758914 4.469046 2.460724 2.461981 1.432291 18 H 4.768099 2.471853 1.789769 3.784081 3.549999 19 H 5.925194 5.559914 3.767206 1.798229 3.490232 16 17 18 19 16 O 0.000000 17 S 1.424735 0.000000 18 H 3.774789 3.025606 0.000000 19 H 3.557056 2.891420 4.933188 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 -0.691522 0.793708 -0.555127 2 6 0 -0.668887 -0.677326 -0.655984 3 6 0 -1.790589 -1.417226 -0.145919 4 6 0 -2.892677 -0.771212 0.391129 5 6 0 -2.920152 0.652953 0.488071 6 6 0 -1.847416 1.409526 0.046071 7 6 0 0.433842 1.514635 -0.849850 8 6 0 0.505596 -1.305407 -1.035816 9 1 0 -1.760376 -2.503682 -0.209974 10 1 0 -3.748646 -1.337911 0.753197 11 1 0 -3.796244 1.131210 0.922930 12 1 0 -1.863899 2.494850 0.131126 13 1 0 1.167069 1.283060 -1.617834 14 1 0 1.160147 -0.945859 -1.830575 15 8 0 3.061689 0.084480 -0.338361 16 8 0 1.671448 -0.210288 1.764950 17 16 0 1.815940 -0.030868 0.358963 18 1 0 0.515811 2.550706 -0.535147 19 1 0 0.636835 -2.369935 -0.865288 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0056250 0.6860502 0.6398581 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 336.5736234985 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999724 -0.021054 0.010411 0.000793 Ang= -2.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.707335157784E-02 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004043021 0.019472252 -0.001336594 2 6 -0.007653732 -0.012623183 -0.002802583 3 6 0.025291983 -0.012167009 0.009677664 4 6 -0.020710685 0.019699163 -0.007274374 5 6 -0.021997516 -0.018049976 -0.008290585 6 6 0.026438962 0.009853495 0.010611682 7 6 -0.010754400 -0.003208348 0.003512015 8 6 -0.000677382 -0.002292028 0.002573784 9 1 0.000448443 -0.000274239 0.000035883 10 1 -0.000303278 0.000199454 -0.000233268 11 1 -0.000302545 -0.000147622 -0.000286344 12 1 0.000330343 0.000252966 -0.000134925 13 1 0.002602900 0.000694099 -0.000881360 14 1 0.001652539 -0.000385838 0.000882307 15 8 0.001262808 0.000342385 0.000205445 16 8 0.004197643 -0.000112011 -0.000518181 17 16 -0.002501909 -0.000664248 -0.005698281 18 1 -0.000947319 -0.000084805 -0.000121231 19 1 -0.000419877 -0.000504507 0.000078945 ------------------------------------------------------------------- Cartesian Forces: Max 0.026438962 RMS 0.008770819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026682334 RMS 0.004069285 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04210 -0.00215 0.00356 0.00900 0.01131 Eigenvalues --- 0.01235 0.01585 0.01786 0.01894 0.02136 Eigenvalues --- 0.02493 0.02632 0.02703 0.02722 0.02917 Eigenvalues --- 0.03055 0.03257 0.03857 0.04692 0.04893 Eigenvalues --- 0.05313 0.05630 0.07058 0.09807 0.10195 Eigenvalues --- 0.10885 0.10962 0.11262 0.11650 0.14940 Eigenvalues --- 0.15387 0.16140 0.23833 0.23898 0.24907 Eigenvalues --- 0.25625 0.26070 0.26416 0.27151 0.27824 Eigenvalues --- 0.28095 0.33643 0.41097 0.45069 0.46857 Eigenvalues --- 0.47856 0.51637 0.53765 0.57468 0.70095 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D22 D19 A28 D12 1 0.80103 0.24649 0.23627 -0.18456 -0.16323 D9 D13 A31 D10 D14 1 -0.14098 -0.13919 -0.12314 -0.11694 -0.10374 RFO step: Lambda0=3.503977942D-05 Lambda=-1.00370082D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.10808783 RMS(Int)= 0.00972970 Iteration 2 RMS(Cart)= 0.01001836 RMS(Int)= 0.00131564 Iteration 3 RMS(Cart)= 0.00011888 RMS(Int)= 0.00131048 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00131048 Iteration 1 RMS(Cart)= 0.00005884 RMS(Int)= 0.00001528 Iteration 2 RMS(Cart)= 0.00000661 RMS(Int)= 0.00001602 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78670 -0.01199 0.00000 -0.06229 -0.06360 2.72310 R2 2.72328 0.00531 0.00000 0.04696 0.04680 2.77008 R3 2.58626 0.00870 0.00000 0.03182 0.03144 2.61771 R4 2.71611 0.00518 0.00000 0.04623 0.04604 2.76214 R5 2.61723 -0.00166 0.00000 -0.00822 -0.00874 2.60850 R6 2.61872 -0.02634 0.00000 -0.08878 -0.08860 2.53012 R7 2.05746 -0.00026 0.00000 0.00223 0.00223 2.05969 R8 2.69801 0.00607 0.00000 0.05587 0.05625 2.75425 R9 2.05705 -0.00024 0.00000 0.00280 0.00280 2.05985 R10 2.61748 -0.02668 0.00000 -0.08939 -0.08919 2.52829 R11 2.05743 -0.00025 0.00000 0.00273 0.00273 2.06017 R12 2.05749 -0.00026 0.00000 0.00212 0.00212 2.05961 R13 2.05368 -0.00106 0.00000 -0.00173 -0.00173 2.05195 R14 4.53534 -0.00447 0.00000 0.00000 0.00000 4.53534 R15 2.05207 0.00016 0.00000 -0.00829 -0.00829 2.04378 R16 2.06089 -0.00163 0.00000 -0.00302 -0.00302 2.05787 R17 4.34508 -0.00390 0.00000 -0.02977 -0.02921 4.31587 R18 2.05235 -0.00044 0.00000 -0.00573 -0.00573 2.04663 R19 2.70664 -0.00122 0.00000 -0.00840 -0.00840 2.69824 R20 2.69236 0.00020 0.00000 0.00047 0.00047 2.69283 A1 2.05683 -0.00112 0.00000 0.00312 0.00340 2.06023 A2 2.09223 0.00009 0.00000 -0.00960 -0.01190 2.08033 A3 2.12267 0.00099 0.00000 0.00479 0.00676 2.12943 A4 2.06834 -0.00219 0.00000 -0.00190 -0.00151 2.06683 A5 2.07619 0.00204 0.00000 -0.01354 -0.01595 2.06025 A6 2.12431 0.00011 0.00000 0.01217 0.01398 2.13829 A7 2.11556 0.00056 0.00000 -0.00333 -0.00383 2.11173 A8 2.06140 0.00017 0.00000 -0.01750 -0.01726 2.04414 A9 2.10605 -0.00073 0.00000 0.02095 0.02119 2.12724 A10 2.10207 0.00141 0.00000 0.00452 0.00458 2.10666 A11 2.10782 -0.00105 0.00000 0.01842 0.01839 2.12621 A12 2.07326 -0.00035 0.00000 -0.02293 -0.02296 2.05030 A13 2.10399 0.00119 0.00000 0.00400 0.00409 2.10808 A14 2.07234 -0.00026 0.00000 -0.02304 -0.02309 2.04925 A15 2.10682 -0.00093 0.00000 0.01906 0.01901 2.12583 A16 2.11872 0.00016 0.00000 -0.00586 -0.00629 2.11243 A17 2.06089 0.00017 0.00000 -0.01805 -0.01783 2.04306 A18 2.10346 -0.00033 0.00000 0.02394 0.02416 2.12762 A19 2.20771 -0.00180 0.00000 -0.05208 -0.05237 2.15534 A20 1.59665 -0.00154 0.00000 -0.05177 -0.05245 1.54420 A21 2.09699 0.00155 0.00000 0.04145 0.04204 2.13903 A22 1.40014 0.00123 0.00000 0.02173 0.02075 1.42089 A23 1.93604 0.00015 0.00000 0.01084 0.01065 1.94669 A24 2.00972 0.00018 0.00000 0.01786 0.01860 2.02833 A25 2.16436 -0.00002 0.00000 -0.03387 -0.03383 2.13053 A26 1.63637 0.00009 0.00000 -0.03577 -0.03715 1.59922 A27 2.09892 -0.00019 0.00000 0.02989 0.03012 2.12904 A28 1.48798 -0.00011 0.00000 0.03485 0.03528 1.52326 A29 1.94448 0.00027 0.00000 0.00709 0.00709 1.95157 A30 1.95974 -0.00013 0.00000 -0.01210 -0.01130 1.94844 A31 1.29038 0.00038 0.00000 -0.02425 -0.02791 1.26246 A32 1.77603 0.00047 0.00000 0.08566 0.08567 1.86169 A33 2.11734 -0.00174 0.00000 -0.08237 -0.08857 2.02877 A34 1.81829 0.00063 0.00000 0.10130 0.10142 1.91971 A35 2.06125 -0.00211 0.00000 -0.11384 -0.11870 1.94255 A36 2.18806 0.00181 0.00000 0.02718 0.03101 2.21906 D1 -0.00591 0.00006 0.00000 -0.00374 -0.00363 -0.00954 D2 -2.96953 0.00026 0.00000 0.01509 0.01490 -2.95463 D3 2.97621 -0.00013 0.00000 -0.01494 -0.01451 2.96170 D4 0.01259 0.00008 0.00000 0.00389 0.00403 0.01662 D5 -0.02646 -0.00005 0.00000 0.01335 0.01317 -0.01329 D6 3.13155 0.00008 0.00000 0.01041 0.01034 -3.14129 D7 -3.00564 0.00023 0.00000 0.02614 0.02618 -2.97947 D8 0.15237 0.00036 0.00000 0.02320 0.02335 0.17572 D9 0.61966 0.00084 0.00000 -0.06325 -0.06290 0.55675 D10 -0.75775 0.00024 0.00000 -0.05781 -0.05826 -0.81601 D11 -2.85982 0.00050 0.00000 -0.05922 -0.05902 -2.91885 D12 -2.68758 0.00044 0.00000 -0.07510 -0.07464 -2.76222 D13 2.21820 -0.00015 0.00000 -0.06966 -0.06999 2.14821 D14 0.11613 0.00011 0.00000 -0.07108 -0.07076 0.04537 D15 0.03608 -0.00002 0.00000 -0.00772 -0.00767 0.02842 D16 -3.12564 -0.00011 0.00000 -0.00066 -0.00060 -3.12624 D17 2.99456 -0.00004 0.00000 -0.02988 -0.03035 2.96421 D18 -0.16716 -0.00013 0.00000 -0.02283 -0.02329 -0.19045 D19 -0.72974 -0.00035 0.00000 0.04692 0.04706 -0.68268 D20 0.78534 -0.00042 0.00000 0.06399 0.06448 0.84982 D21 2.85483 -0.00059 0.00000 0.03589 0.03553 2.89036 D22 2.59577 0.00010 0.00000 0.06799 0.06821 2.66398 D23 -2.17235 0.00003 0.00000 0.08505 0.08564 -2.08671 D24 -0.10285 -0.00015 0.00000 0.05695 0.05668 -0.04617 D25 -0.03433 -0.00005 0.00000 0.01004 0.00995 -0.02438 D26 3.11539 -0.00012 0.00000 0.00916 0.00920 3.12459 D27 3.12791 0.00003 0.00000 0.00325 0.00300 3.13091 D28 -0.00556 -0.00004 0.00000 0.00237 0.00225 -0.00331 D29 0.00111 -0.00002 0.00000 -0.00047 -0.00040 0.00071 D30 -3.13203 -0.00008 0.00000 -0.00279 -0.00265 -3.13468 D31 3.13474 0.00005 0.00000 0.00057 0.00050 3.13524 D32 0.00159 -0.00001 0.00000 -0.00174 -0.00175 -0.00015 D33 0.02961 0.00009 0.00000 -0.01138 -0.01127 0.01834 D34 -3.12880 -0.00004 0.00000 -0.00877 -0.00871 -3.13751 D35 -3.12059 0.00016 0.00000 -0.00923 -0.00913 -3.12973 D36 0.00418 0.00003 0.00000 -0.00661 -0.00658 -0.00239 D37 0.86539 -0.00171 0.00000 0.06638 0.06728 0.93267 D38 2.63799 -0.00111 0.00000 0.14768 0.14841 2.78640 D39 -1.11533 0.00047 0.00000 0.20871 0.20585 -0.90948 D40 -1.34795 -0.00006 0.00000 0.11143 0.11266 -1.23529 D41 0.42466 0.00055 0.00000 0.19273 0.19379 0.61845 D42 2.95452 0.00213 0.00000 0.25376 0.25123 -3.07743 D43 3.03925 -0.00076 0.00000 0.09037 0.09150 3.13075 D44 -1.47133 -0.00015 0.00000 0.17167 0.17264 -1.29870 D45 1.05853 0.00143 0.00000 0.23270 0.23008 1.28861 D46 -0.86205 0.00013 0.00000 -0.07421 -0.07558 -0.93764 D47 -2.57934 -0.00029 0.00000 -0.13433 -0.13498 -2.71433 D48 1.18601 -0.00156 0.00000 -0.17316 -0.16968 1.01633 D49 1.29951 0.00011 0.00000 -0.10539 -0.10726 1.19226 D50 -0.41778 -0.00031 0.00000 -0.16550 -0.16665 -0.58443 D51 -2.93561 -0.00158 0.00000 -0.20434 -0.20136 -3.13696 D52 -3.04262 0.00035 0.00000 -0.08436 -0.08622 -3.12883 D53 1.52328 -0.00007 0.00000 -0.14448 -0.14561 1.37766 D54 -0.99455 -0.00135 0.00000 -0.18331 -0.18031 -1.17487 Item Value Threshold Converged? Maximum Force 0.026685 0.000450 NO RMS Force 0.004063 0.000300 NO Maximum Displacement 0.735089 0.001800 NO RMS Displacement 0.112231 0.001200 NO Predicted change in Energy=-7.884617D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467349 -0.454905 -0.468746 2 6 0 0.514717 0.984924 -0.434920 3 6 0 1.702464 1.628986 0.122665 4 6 0 2.738081 0.903172 0.562319 5 6 0 2.695672 -0.553199 0.524136 6 6 0 1.622222 -1.194753 0.048601 7 6 0 -0.724209 -1.084392 -0.789366 8 6 0 -0.646974 1.679027 -0.707095 9 1 0 1.709638 2.718527 0.151354 10 1 0 3.636669 1.369675 0.966134 11 1 0 3.565700 -1.090755 0.901767 12 1 0 1.569487 -2.282857 0.015039 13 1 0 -1.459252 -0.665043 -1.469746 14 1 0 -1.343483 1.359742 -1.480919 15 8 0 -3.219817 0.385096 0.384091 16 8 0 -1.295707 0.448470 2.063430 17 16 0 -1.839048 0.383447 0.747705 18 1 0 -0.881920 -2.143621 -0.638192 19 1 0 -0.751783 2.733045 -0.481238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441004 0.000000 3 C 2.493567 1.461664 0.000000 4 C 2.839664 2.438138 1.338882 0.000000 5 C 2.441495 2.835873 2.430961 1.457489 0.000000 6 C 1.465863 2.492258 2.825849 2.431118 1.337916 7 C 1.385230 2.437752 3.752727 4.214845 3.701762 8 C 2.419130 1.380357 2.492161 3.697561 4.203813 9 H 3.463881 2.185620 1.089942 2.126522 3.437356 10 H 3.928430 3.443483 2.125990 1.090024 2.185928 11 H 3.447084 3.924751 3.387571 2.185388 1.090192 12 H 2.188645 3.463148 3.915582 3.437428 2.125839 13 H 2.181273 2.773050 4.218387 4.919979 4.609931 14 H 2.756184 2.165066 3.452791 4.587204 4.898404 15 O 3.876612 3.870054 5.083744 5.983036 5.991078 16 O 3.215021 3.131640 3.761544 4.327994 4.393617 17 S 2.738987 2.701959 3.805830 4.610270 4.635835 18 H 2.168180 3.432158 4.635786 4.881454 4.084069 19 H 3.413130 2.159188 2.758074 4.076346 4.867763 6 7 8 9 10 6 C 0.000000 7 C 2.494014 0.000000 8 C 3.738842 2.765722 0.000000 9 H 3.915604 4.612023 2.714980 0.000000 10 H 3.387647 5.302970 4.609229 2.489320 0.000000 11 H 2.125044 4.611213 5.292140 4.303337 2.462295 12 H 1.089899 2.710060 4.596815 5.005204 4.303350 13 H 3.475838 1.085844 2.595400 4.911046 6.003499 14 H 4.202414 2.614486 1.088978 3.719162 5.548882 15 O 5.104294 3.124813 3.079686 5.458809 6.951228 16 O 3.908200 3.288574 3.100151 4.223896 5.136245 17 S 3.867796 2.400000 2.283859 4.289686 5.568109 18 H 2.764555 1.081524 3.830482 5.565972 5.944305 19 H 4.619981 3.829951 1.083028 2.541452 4.817902 11 12 13 14 15 11 H 0.000000 12 H 2.488425 0.000000 13 H 5.572741 3.741012 0.000000 14 H 5.981823 4.898144 2.028123 0.000000 15 O 6.963430 5.494689 2.763891 2.819366 0.000000 16 O 5.229909 4.457061 3.708097 3.659933 2.554680 17 S 5.604311 4.389087 2.482068 2.483043 1.427845 18 H 4.823000 2.540767 1.791922 3.632737 3.592386 19 H 5.930835 5.549221 3.608970 1.798731 3.514662 16 17 18 19 16 O 0.000000 17 S 1.424984 0.000000 18 H 3.766818 3.036919 0.000000 19 H 3.462726 2.865843 4.880926 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 -0.653417 0.806265 -0.588146 2 6 0 -0.626937 -0.626287 -0.741721 3 6 0 -1.744461 -1.403760 -0.209615 4 6 0 -2.785751 -0.801112 0.377867 5 6 0 -2.818266 0.648095 0.529579 6 6 0 -1.809485 1.405977 0.084615 7 6 0 0.483272 1.539059 -0.887839 8 6 0 0.548799 -1.211843 -1.166166 9 1 0 -1.695653 -2.486548 -0.324337 10 1 0 -3.633358 -1.366435 0.765324 11 1 0 -3.688957 1.081834 1.021806 12 1 0 -1.813105 2.490584 0.191828 13 1 0 1.194820 1.253533 -1.656755 14 1 0 1.179426 -0.756287 -1.928171 15 8 0 3.116601 0.076485 -0.056628 16 8 0 1.305458 -0.312555 1.702577 17 16 0 1.762564 -0.047840 0.379112 18 1 0 0.597146 2.577347 -0.607331 19 1 0 0.719653 -2.278389 -1.087190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9993227 0.7198325 0.6743346 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 339.1514359529 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999654 -0.021325 0.015264 0.001841 Ang= -3.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.603434076783E-02 A.U. after 18 cycles NFock= 17 Conv=0.86D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002884529 -0.017997799 -0.002451849 2 6 0.004096516 0.009892881 0.002050042 3 6 -0.017734475 0.008989261 -0.008380755 4 6 0.015173585 -0.013859134 0.006514806 5 6 0.016483772 0.012887354 0.007270388 6 6 -0.020150004 -0.007339884 -0.009696710 7 6 0.006520746 0.005320208 0.006048622 8 6 -0.001997903 0.002762811 0.000842412 9 1 -0.000550642 0.000368192 -0.000212706 10 1 0.000468655 -0.000450868 0.000197099 11 1 0.000517948 0.000402093 0.000193102 12 1 -0.000667200 -0.000233066 -0.000178749 13 1 0.000529562 -0.001522743 -0.001473379 14 1 -0.000935786 0.001405156 -0.000289291 15 8 0.001255519 0.000508320 -0.000412914 16 8 0.000759963 -0.000660355 0.001003257 17 16 -0.002908091 -0.001196850 -0.003404194 18 1 0.001224815 0.000487769 0.001725784 19 1 0.000797550 0.000236656 0.000655033 ------------------------------------------------------------------- Cartesian Forces: Max 0.020150004 RMS 0.006744369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020635713 RMS 0.003263148 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04166 0.00075 0.00363 0.00909 0.01131 Eigenvalues --- 0.01235 0.01591 0.01781 0.01884 0.02133 Eigenvalues --- 0.02488 0.02630 0.02702 0.02717 0.02843 Eigenvalues --- 0.03054 0.03252 0.03852 0.04683 0.04873 Eigenvalues --- 0.05303 0.05608 0.07065 0.09904 0.10151 Eigenvalues --- 0.10885 0.10961 0.11340 0.11639 0.14909 Eigenvalues --- 0.15384 0.16075 0.23831 0.23895 0.24870 Eigenvalues --- 0.25666 0.26230 0.26414 0.27599 0.28094 Eigenvalues --- 0.28993 0.33727 0.41068 0.45071 0.47092 Eigenvalues --- 0.47858 0.51631 0.53785 0.57435 0.70846 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D22 D19 A28 D12 1 0.79791 0.23948 0.23203 -0.19164 -0.16326 D13 D9 D10 A31 D14 1 -0.14351 -0.14258 -0.12284 -0.12024 -0.10173 RFO step: Lambda0=1.046076511D-04 Lambda=-3.98381598D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03526191 RMS(Int)= 0.00057830 Iteration 2 RMS(Cart)= 0.00064668 RMS(Int)= 0.00019995 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00019995 Iteration 1 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72310 0.01145 0.00000 0.03981 0.03969 2.76280 R2 2.77008 -0.00485 0.00000 -0.02207 -0.02210 2.74798 R3 2.61771 -0.00892 0.00000 -0.02530 -0.02529 2.59241 R4 2.76214 -0.00317 0.00000 -0.01864 -0.01868 2.74347 R5 2.60850 0.00240 0.00000 0.00422 0.00416 2.61266 R6 2.53012 0.02002 0.00000 0.04034 0.04037 2.57049 R7 2.05969 0.00036 0.00000 -0.00031 -0.00031 2.05939 R8 2.75425 -0.00398 0.00000 -0.02558 -0.02551 2.72874 R9 2.05985 0.00027 0.00000 -0.00117 -0.00117 2.05867 R10 2.52829 0.02064 0.00000 0.04108 0.04112 2.56941 R11 2.06017 0.00028 0.00000 -0.00124 -0.00124 2.05893 R12 2.05961 0.00027 0.00000 -0.00067 -0.00067 2.05894 R13 2.05195 -0.00002 0.00000 0.00223 0.00223 2.05418 R14 4.53534 -0.00062 0.00000 0.00000 0.00000 4.53534 R15 2.04378 -0.00042 0.00000 0.00188 0.00188 2.04567 R16 2.05787 0.00039 0.00000 0.00006 0.00006 2.05793 R17 4.31587 0.00060 0.00000 0.06579 0.06589 4.38175 R18 2.04663 0.00029 0.00000 -0.00007 -0.00007 2.04655 R19 2.69824 -0.00111 0.00000 -0.00278 -0.00278 2.69546 R20 2.69283 0.00119 0.00000 0.00123 0.00123 2.69406 A1 2.06023 0.00118 0.00000 -0.00082 -0.00086 2.05937 A2 2.08033 0.00014 0.00000 0.00397 0.00361 2.08393 A3 2.12943 -0.00142 0.00000 -0.00480 -0.00445 2.12498 A4 2.06683 0.00074 0.00000 -0.00563 -0.00554 2.06129 A5 2.06025 -0.00013 0.00000 0.02030 0.01990 2.08015 A6 2.13829 -0.00068 0.00000 -0.01559 -0.01532 2.12297 A7 2.11173 0.00000 0.00000 0.00622 0.00615 2.11788 A8 2.04414 -0.00061 0.00000 0.00358 0.00361 2.04775 A9 2.12724 0.00062 0.00000 -0.00985 -0.00981 2.11743 A10 2.10666 -0.00104 0.00000 -0.00203 -0.00200 2.10465 A11 2.12621 0.00116 0.00000 -0.00522 -0.00524 2.12097 A12 2.05030 -0.00013 0.00000 0.00726 0.00724 2.05754 A13 2.10808 -0.00102 0.00000 -0.00313 -0.00309 2.10499 A14 2.04925 -0.00013 0.00000 0.00799 0.00797 2.05723 A15 2.12583 0.00115 0.00000 -0.00487 -0.00488 2.12095 A16 2.11243 0.00014 0.00000 0.00527 0.00521 2.11763 A17 2.04306 -0.00076 0.00000 0.00326 0.00329 2.04634 A18 2.12762 0.00062 0.00000 -0.00856 -0.00853 2.11909 A19 2.15534 0.00061 0.00000 0.01029 0.00977 2.16511 A20 1.54420 0.00180 0.00000 0.03705 0.03680 1.58100 A21 2.13903 -0.00131 0.00000 -0.00913 -0.00879 2.13024 A22 1.42089 -0.00039 0.00000 0.00788 0.00747 1.42836 A23 1.94669 0.00034 0.00000 -0.00594 -0.00590 1.94079 A24 2.02833 -0.00016 0.00000 -0.03018 -0.02981 1.99852 A25 2.13053 -0.00010 0.00000 -0.00436 -0.00433 2.12620 A26 1.59922 -0.00095 0.00000 0.01386 0.01294 1.61216 A27 2.12904 0.00037 0.00000 0.00251 0.00245 2.13150 A28 1.52326 -0.00046 0.00000 -0.04163 -0.04137 1.48189 A29 1.95157 -0.00026 0.00000 0.00579 0.00585 1.95742 A30 1.94844 0.00140 0.00000 0.01388 0.01418 1.96262 A31 1.26246 0.00234 0.00000 0.01353 0.01275 1.27522 A32 1.86169 0.00100 0.00000 0.03091 0.03110 1.89279 A33 2.02877 -0.00240 0.00000 -0.04883 -0.04869 1.98008 A34 1.91971 -0.00065 0.00000 0.00078 0.00064 1.92035 A35 1.94255 -0.00066 0.00000 -0.00458 -0.00426 1.93829 A36 2.21906 0.00089 0.00000 0.00937 0.00931 2.22837 D1 -0.00954 0.00014 0.00000 0.00339 0.00348 -0.00606 D2 -2.95463 0.00060 0.00000 0.01019 0.01047 -2.94416 D3 2.96170 -0.00063 0.00000 -0.00760 -0.00756 2.95414 D4 0.01662 -0.00017 0.00000 -0.00080 -0.00057 0.01604 D5 -0.01329 -0.00029 0.00000 -0.00675 -0.00684 -0.02014 D6 -3.14129 -0.00029 0.00000 -0.00376 -0.00379 3.13810 D7 -2.97947 0.00033 0.00000 0.00365 0.00363 -2.97583 D8 0.17572 0.00033 0.00000 0.00664 0.00668 0.18240 D9 0.55675 0.00231 0.00000 0.05745 0.05768 0.61443 D10 -0.81601 0.00166 0.00000 0.02437 0.02484 -0.79117 D11 -2.91885 0.00100 0.00000 0.03794 0.03810 -2.88075 D12 -2.76222 0.00178 0.00000 0.04646 0.04662 -2.71560 D13 2.14821 0.00113 0.00000 0.01338 0.01377 2.16198 D14 0.04537 0.00047 0.00000 0.02695 0.02703 0.07240 D15 0.02842 0.00005 0.00000 0.00120 0.00118 0.02960 D16 -3.12624 0.00010 0.00000 -0.00248 -0.00247 -3.12871 D17 2.96421 -0.00036 0.00000 -0.00160 -0.00177 2.96244 D18 -0.19045 -0.00030 0.00000 -0.00528 -0.00542 -0.19587 D19 -0.68268 -0.00075 0.00000 -0.00180 -0.00181 -0.68448 D20 0.84982 -0.00188 0.00000 -0.04228 -0.04249 0.80733 D21 2.89036 -0.00071 0.00000 -0.01442 -0.01467 2.87569 D22 2.66398 -0.00044 0.00000 0.00387 0.00408 2.66805 D23 -2.08671 -0.00158 0.00000 -0.03661 -0.03661 -2.12332 D24 -0.04617 -0.00041 0.00000 -0.00875 -0.00878 -0.05495 D25 -0.02438 -0.00012 0.00000 -0.00282 -0.00285 -0.02723 D26 3.12459 -0.00002 0.00000 -0.00311 -0.00308 3.12151 D27 3.13091 -0.00017 0.00000 0.00093 0.00084 3.13175 D28 -0.00331 -0.00006 0.00000 0.00064 0.00060 -0.00270 D29 0.00071 0.00000 0.00000 -0.00061 -0.00057 0.00015 D30 -3.13468 0.00009 0.00000 -0.00019 -0.00014 -3.13482 D31 3.13524 -0.00009 0.00000 -0.00038 -0.00039 3.13485 D32 -0.00015 0.00000 0.00000 0.00004 0.00004 -0.00011 D33 0.01834 0.00019 0.00000 0.00538 0.00542 0.02376 D34 -3.13751 0.00017 0.00000 0.00234 0.00234 -3.13517 D35 -3.12973 0.00008 0.00000 0.00498 0.00502 -3.12470 D36 -0.00239 0.00007 0.00000 0.00194 0.00194 -0.00045 D37 0.93267 0.00030 0.00000 -0.03716 -0.03721 0.89546 D38 2.78640 -0.00014 0.00000 -0.04092 -0.04071 2.74569 D39 -0.90948 -0.00041 0.00000 -0.04715 -0.04684 -0.95631 D40 -1.23529 -0.00002 0.00000 -0.03917 -0.03956 -1.27485 D41 0.61845 -0.00046 0.00000 -0.04292 -0.04306 0.57539 D42 -3.07743 -0.00073 0.00000 -0.04915 -0.04919 -3.12662 D43 3.13075 -0.00022 0.00000 -0.03572 -0.03599 3.09476 D44 -1.29870 -0.00065 0.00000 -0.03948 -0.03949 -1.33819 D45 1.28861 -0.00093 0.00000 -0.04571 -0.04562 1.24299 D46 -0.93764 0.00236 0.00000 0.04970 0.04968 -0.88795 D47 -2.71433 0.00039 0.00000 0.01198 0.01207 -2.70225 D48 1.01633 0.00055 0.00000 0.00132 0.00126 1.01759 D49 1.19226 0.00230 0.00000 0.04465 0.04464 1.23689 D50 -0.58443 0.00033 0.00000 0.00693 0.00703 -0.57740 D51 -3.13696 0.00049 0.00000 -0.00374 -0.00378 -3.14075 D52 -3.12883 0.00198 0.00000 0.03542 0.03533 -3.09350 D53 1.37766 0.00001 0.00000 -0.00229 -0.00228 1.37538 D54 -1.17487 0.00017 0.00000 -0.01296 -0.01309 -1.18796 Item Value Threshold Converged? Maximum Force 0.020636 0.000450 NO RMS Force 0.003277 0.000300 NO Maximum Displacement 0.133959 0.001800 NO RMS Displacement 0.035265 0.001200 NO Predicted change in Energy=-2.042480D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469439 -0.464639 -0.464567 2 6 0 0.517035 0.996295 -0.434925 3 6 0 1.704152 1.630971 0.108768 4 6 0 2.761203 0.896141 0.548013 5 6 0 2.717044 -0.546811 0.515774 6 6 0 1.618389 -1.195460 0.045744 7 6 0 -0.712823 -1.094052 -0.761312 8 6 0 -0.637348 1.713691 -0.688320 9 1 0 1.721072 2.720277 0.136125 10 1 0 3.660799 1.369802 0.939387 11 1 0 3.585780 -1.091328 0.884409 12 1 0 1.568598 -2.283584 0.020951 13 1 0 -1.443969 -0.713278 -1.469872 14 1 0 -1.348058 1.406233 -1.454028 15 8 0 -3.266731 0.402690 0.333466 16 8 0 -1.366595 0.386559 2.048673 17 16 0 -1.895409 0.373233 0.724812 18 1 0 -0.866769 -2.148049 -0.568330 19 1 0 -0.726003 2.765893 -0.447752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462009 0.000000 3 C 2.498962 1.451780 0.000000 4 C 2.851179 2.452038 1.360246 0.000000 5 C 2.453476 2.850446 2.436050 1.443987 0.000000 6 C 1.454167 2.499562 2.828434 2.435794 1.359675 7 C 1.371846 2.447167 3.744937 4.212369 3.700595 8 C 2.453602 1.382558 2.474836 3.707702 4.220385 9 H 3.474349 2.178971 1.089780 2.139859 3.436561 10 H 3.939674 3.451303 2.141635 1.089404 2.177963 11 H 3.453122 3.939036 3.398978 2.177871 1.089537 12 H 2.180009 3.474365 3.917885 3.436677 2.140130 13 H 2.175682 2.799873 4.230636 4.934122 4.613516 14 H 2.789712 2.164530 3.436397 4.599390 4.921336 15 O 3.917663 3.906364 5.125314 6.051902 6.061382 16 O 3.226753 3.176177 3.839438 4.421580 4.460612 17 S 2.776537 2.748287 3.862416 4.689214 4.707961 18 H 2.151764 3.437965 4.620508 4.865747 4.072218 19 H 3.444663 2.162588 2.739236 4.080211 4.874111 6 7 8 9 10 6 C 0.000000 7 C 2.469043 0.000000 8 C 3.753712 2.809705 0.000000 9 H 3.918125 4.612844 2.693523 0.000000 10 H 3.398618 5.300143 4.608878 2.496308 0.000000 11 H 2.141221 4.602867 5.308146 4.308757 2.462886 12 H 1.089544 2.689201 4.620332 5.007507 4.309066 13 H 3.450743 1.087024 2.674255 4.938219 6.016843 14 H 4.221129 2.671105 1.089012 3.697952 5.551433 15 O 5.147938 3.156141 3.110695 5.503483 7.020906 16 O 3.927422 3.242783 3.127973 4.317148 5.241371 17 S 3.907520 2.400000 2.318725 4.351333 5.648950 18 H 2.731396 1.082521 3.870409 5.558216 5.928520 19 H 4.629474 3.872682 1.082988 2.516181 4.808040 11 12 13 14 15 11 H 0.000000 12 H 2.497209 0.000000 13 H 5.566321 3.709983 0.000000 14 H 6.004069 4.929218 2.121739 0.000000 15 O 7.035093 5.540230 2.796404 2.807764 0.000000 16 O 5.297705 4.456083 3.687246 3.648149 2.559827 17 S 5.675724 4.421928 2.490169 2.472655 1.426374 18 H 4.801281 2.509310 1.790113 3.694458 3.616535 19 H 5.936689 5.566156 3.696598 1.802282 3.556731 16 17 18 19 16 O 0.000000 17 S 1.425633 0.000000 18 H 3.677331 3.014495 0.000000 19 H 3.507668 2.909852 4.917437 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 -0.667455 0.780957 -0.615220 2 6 0 -0.644780 -0.678384 -0.700545 3 6 0 -1.765489 -1.413545 -0.142679 4 6 0 -2.826941 -0.770350 0.413997 5 6 0 -2.852360 0.671112 0.495488 6 6 0 -1.816005 1.409921 0.017108 7 6 0 0.463744 1.491477 -0.927489 8 6 0 0.524252 -1.313624 -1.076443 9 1 0 -1.729748 -2.501115 -0.202132 10 1 0 -3.677815 -1.318588 0.816798 11 1 0 -3.721468 1.139984 0.955816 12 1 0 -1.818761 2.497807 0.077138 13 1 0 1.167250 1.204919 -1.705040 14 1 0 1.171707 -0.911558 -1.854320 15 8 0 3.146950 0.047734 -0.104545 16 8 0 1.356459 -0.166973 1.712254 17 16 0 1.802218 -0.023839 0.365687 18 1 0 0.579733 2.533856 -0.659451 19 1 0 0.676543 -2.375355 -0.926779 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0095526 0.7057437 0.6588538 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 338.0521322231 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999585 0.028626 -0.003142 0.000512 Ang= 3.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.439321879691E-02 A.U. after 16 cycles NFock= 15 Conv=0.88D-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 0.001146670 0.004190868 0.000444507 2 6 -0.003717898 0.000408980 0.001675199 3 6 0.004520222 -0.001579273 0.001103826 4 6 -0.003277449 0.003445905 -0.001298111 5 6 -0.003406242 -0.003186416 -0.001470596 6 6 0.004284161 0.001484053 0.001249494 7 6 -0.004752360 0.000059603 -0.000549085 8 6 0.001854801 -0.004489923 -0.001960872 9 1 0.000072160 -0.000048096 0.000075967 10 1 -0.000113765 0.000151768 -0.000046858 11 1 -0.000124415 -0.000130227 -0.000092882 12 1 0.000114728 0.000006673 0.000119940 13 1 0.000519747 -0.000399756 0.000056300 14 1 -0.000695255 0.001709355 0.000254433 15 8 0.000809307 0.000288997 -0.000834006 16 8 -0.000333482 -0.000293574 -0.000084549 17 16 0.001715786 -0.000849337 -0.000514737 18 1 0.000618888 -0.000175873 0.001043041 19 1 0.000764397 -0.000593729 0.000828987 ------------------------------------------------------------------- Cartesian Forces: Max 0.004752360 RMS 0.001842038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004291930 RMS 0.000857247 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04213 -0.00936 0.00340 0.00875 0.01131 Eigenvalues --- 0.01233 0.01558 0.01783 0.01882 0.02010 Eigenvalues --- 0.02478 0.02630 0.02704 0.02719 0.03052 Eigenvalues --- 0.03219 0.03297 0.03857 0.04737 0.04852 Eigenvalues --- 0.05316 0.05617 0.07042 0.10069 0.10290 Eigenvalues --- 0.10887 0.10963 0.11337 0.11661 0.14905 Eigenvalues --- 0.15386 0.16062 0.23835 0.23899 0.24894 Eigenvalues --- 0.25681 0.26265 0.26413 0.27626 0.28094 Eigenvalues --- 0.30073 0.34383 0.41641 0.45069 0.47526 Eigenvalues --- 0.47884 0.51628 0.53788 0.57448 0.71422 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D22 D19 A28 D12 1 0.79873 0.23244 0.23038 -0.18902 -0.14986 D13 D9 A31 D50 D10 1 -0.13371 -0.12921 -0.11998 0.11524 -0.11305 RFO step: Lambda0=2.253818972D-08 Lambda=-9.99140345D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09405671 RMS(Int)= 0.00760489 Iteration 2 RMS(Cart)= 0.00742747 RMS(Int)= 0.00065429 Iteration 3 RMS(Cart)= 0.00006609 RMS(Int)= 0.00065119 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00065119 Iteration 1 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76280 -0.00187 0.00000 -0.03341 -0.03404 2.72876 R2 2.74798 0.00087 0.00000 0.02205 0.02197 2.76995 R3 2.59241 0.00259 0.00000 0.03640 0.03638 2.62879 R4 2.74347 0.00110 0.00000 0.02508 0.02503 2.76849 R5 2.61266 -0.00319 0.00000 -0.02429 -0.02477 2.58788 R6 2.57049 -0.00429 0.00000 -0.03744 -0.03736 2.53313 R7 2.05939 -0.00005 0.00000 0.00086 0.00086 2.06025 R8 2.72874 0.00143 0.00000 0.02041 0.02055 2.74929 R9 2.05867 -0.00004 0.00000 0.00054 0.00054 2.05922 R10 2.56941 -0.00424 0.00000 -0.03590 -0.03584 2.53358 R11 2.05893 -0.00007 0.00000 0.00019 0.00019 2.05911 R12 2.05894 -0.00001 0.00000 0.00180 0.00180 2.06074 R13 2.05418 -0.00053 0.00000 -0.01184 -0.01184 2.04234 R14 4.53534 -0.00230 0.00000 0.00000 0.00000 4.53534 R15 2.04567 0.00027 0.00000 0.00617 0.00617 2.05184 R16 2.05793 -0.00021 0.00000 -0.00569 -0.00569 2.05224 R17 4.38175 -0.00087 0.00000 -0.03016 -0.02965 4.35210 R18 2.04655 -0.00046 0.00000 0.00566 0.00566 2.05221 R19 2.69546 -0.00054 0.00000 0.00166 0.00166 2.69712 R20 2.69406 -0.00020 0.00000 -0.00451 -0.00451 2.68954 A1 2.05937 -0.00018 0.00000 -0.00459 -0.00437 2.05499 A2 2.08393 -0.00003 0.00000 0.03212 0.03094 2.11487 A3 2.12498 0.00024 0.00000 -0.02814 -0.02723 2.09775 A4 2.06129 -0.00022 0.00000 -0.00035 -0.00017 2.06112 A5 2.08015 0.00016 0.00000 0.02112 0.01927 2.09941 A6 2.12297 0.00012 0.00000 -0.01301 -0.01216 2.11081 A7 2.11788 -0.00004 0.00000 0.00280 0.00260 2.12048 A8 2.04775 0.00012 0.00000 -0.00442 -0.00434 2.04341 A9 2.11743 -0.00008 0.00000 0.00152 0.00161 2.11904 A10 2.10465 0.00022 0.00000 -0.00191 -0.00192 2.10273 A11 2.12097 -0.00030 0.00000 0.00122 0.00122 2.12219 A12 2.05754 0.00009 0.00000 0.00071 0.00071 2.05825 A13 2.10499 0.00023 0.00000 -0.00097 -0.00100 2.10399 A14 2.05723 0.00008 0.00000 0.00037 0.00038 2.05761 A15 2.12095 -0.00031 0.00000 0.00061 0.00062 2.12157 A16 2.11763 -0.00001 0.00000 0.00487 0.00462 2.12225 A17 2.04634 0.00016 0.00000 -0.00239 -0.00228 2.04406 A18 2.11909 -0.00015 0.00000 -0.00254 -0.00243 2.11666 A19 2.16511 -0.00042 0.00000 0.02602 0.02573 2.19085 A20 1.58100 -0.00078 0.00000 0.01759 0.01511 1.59611 A21 2.13024 0.00029 0.00000 -0.04227 -0.04242 2.08782 A22 1.42836 0.00064 0.00000 0.03173 0.03187 1.46023 A23 1.94079 0.00018 0.00000 0.01523 0.01578 1.95657 A24 1.99852 -0.00001 0.00000 -0.03549 -0.03489 1.96362 A25 2.12620 0.00142 0.00000 0.07539 0.07495 2.20115 A26 1.61216 0.00014 0.00000 0.03037 0.02972 1.64188 A27 2.13150 -0.00107 0.00000 -0.04960 -0.04902 2.08247 A28 1.48189 0.00018 0.00000 -0.01029 -0.01145 1.47044 A29 1.95742 -0.00029 0.00000 -0.02288 -0.02281 1.93461 A30 1.96262 -0.00008 0.00000 -0.01022 -0.00967 1.95295 A31 1.27522 0.00001 0.00000 0.03071 0.02885 1.30407 A32 1.89279 -0.00036 0.00000 -0.02517 -0.02397 1.86882 A33 1.98008 0.00009 0.00000 0.01175 0.00835 1.98843 A34 1.92035 -0.00033 0.00000 -0.10177 -0.10185 1.81850 A35 1.93829 0.00004 0.00000 0.10301 0.10376 2.04205 A36 2.22837 0.00035 0.00000 -0.00492 -0.00389 2.22448 D1 -0.00606 0.00000 0.00000 0.00987 0.00984 0.00378 D2 -2.94416 -0.00036 0.00000 -0.03004 -0.03051 -2.97467 D3 2.95414 0.00016 0.00000 0.00313 0.00285 2.95699 D4 0.01604 -0.00020 0.00000 -0.03678 -0.03750 -0.02146 D5 -0.02014 0.00007 0.00000 -0.01322 -0.01341 -0.03354 D6 3.13810 0.00003 0.00000 -0.00834 -0.00847 3.12963 D7 -2.97583 -0.00007 0.00000 -0.01300 -0.01285 -2.98868 D8 0.18240 -0.00011 0.00000 -0.00811 -0.00791 0.17449 D9 0.61443 0.00005 0.00000 0.12739 0.12760 0.74203 D10 -0.79117 -0.00023 0.00000 0.07959 0.08022 -0.71094 D11 -2.88075 0.00024 0.00000 0.12629 0.12675 -2.75399 D12 -2.71560 0.00018 0.00000 0.12324 0.12309 -2.59251 D13 2.16198 -0.00011 0.00000 0.07544 0.07571 2.23770 D14 0.07240 0.00036 0.00000 0.12215 0.12224 0.19465 D15 0.02960 -0.00008 0.00000 -0.00356 -0.00345 0.02615 D16 -3.12871 -0.00009 0.00000 -0.01044 -0.01028 -3.13898 D17 2.96244 0.00029 0.00000 0.04161 0.04104 3.00348 D18 -0.19587 0.00029 0.00000 0.03472 0.03421 -0.16165 D19 -0.68448 -0.00009 0.00000 -0.03552 -0.03599 -0.72048 D20 0.80733 0.00019 0.00000 -0.02939 -0.02946 0.77787 D21 2.87569 -0.00021 0.00000 -0.03896 -0.03913 2.83656 D22 2.66805 -0.00042 0.00000 -0.07861 -0.07909 2.58896 D23 -2.12332 -0.00014 0.00000 -0.07249 -0.07256 -2.19588 D24 -0.05495 -0.00055 0.00000 -0.08206 -0.08223 -0.13718 D25 -0.02723 0.00009 0.00000 -0.00005 -0.00023 -0.02746 D26 3.12151 0.00002 0.00000 -0.00452 -0.00457 3.11694 D27 3.13175 0.00010 0.00000 0.00717 0.00694 3.13869 D28 -0.00270 0.00002 0.00000 0.00270 0.00261 -0.00010 D29 0.00015 -0.00003 0.00000 -0.00301 -0.00299 -0.00284 D30 -3.13482 -0.00006 0.00000 -0.00493 -0.00484 -3.13966 D31 3.13485 0.00004 0.00000 0.00130 0.00119 3.13605 D32 -0.00011 0.00001 0.00000 -0.00062 -0.00066 -0.00077 D33 0.02376 -0.00005 0.00000 0.00989 0.01002 0.03378 D34 -3.13517 0.00000 0.00000 0.00481 0.00488 -3.13029 D35 -3.12470 -0.00001 0.00000 0.01188 0.01193 -3.11277 D36 -0.00045 0.00003 0.00000 0.00680 0.00680 0.00635 D37 0.89546 -0.00045 0.00000 -0.08566 -0.08459 0.81087 D38 2.74569 -0.00072 0.00000 -0.18174 -0.18106 2.56464 D39 -0.95631 -0.00048 0.00000 -0.20858 -0.20822 -1.16453 D40 -1.27485 -0.00009 0.00000 -0.10639 -0.10629 -1.38114 D41 0.57539 -0.00037 0.00000 -0.20247 -0.20276 0.37262 D42 -3.12662 -0.00012 0.00000 -0.22932 -0.22992 2.92664 D43 3.09476 -0.00057 0.00000 -0.13650 -0.13586 2.95890 D44 -1.33819 -0.00084 0.00000 -0.23257 -0.23233 -1.57052 D45 1.24299 -0.00060 0.00000 -0.25942 -0.25949 0.98350 D46 -0.88795 -0.00088 0.00000 0.05441 0.05415 -0.83380 D47 -2.70225 -0.00057 0.00000 0.04986 0.05026 -2.65200 D48 1.01759 -0.00079 0.00000 0.05705 0.05855 1.07614 D49 1.23689 0.00053 0.00000 0.12777 0.12712 1.36402 D50 -0.57740 0.00085 0.00000 0.12321 0.12323 -0.45418 D51 -3.14075 0.00062 0.00000 0.13041 0.13152 -3.00923 D52 -3.09350 0.00029 0.00000 0.09803 0.09734 -2.99616 D53 1.37538 0.00060 0.00000 0.09348 0.09344 1.46883 D54 -1.18796 0.00038 0.00000 0.10067 0.10173 -1.08623 Item Value Threshold Converged? Maximum Force 0.004296 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.509467 0.001800 NO RMS Displacement 0.096294 0.001200 NO Predicted change in Energy=-4.619977D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468217 -0.454023 -0.438431 2 6 0 0.509429 0.988714 -0.394382 3 6 0 1.725106 1.628964 0.114050 4 6 0 2.786660 0.907999 0.501587 5 6 0 2.746793 -0.545688 0.458795 6 6 0 1.647389 -1.185068 0.034518 7 6 0 -0.717615 -1.132883 -0.699388 8 6 0 -0.623215 1.719703 -0.635544 9 1 0 1.737398 2.718764 0.142367 10 1 0 3.699930 1.383246 0.858665 11 1 0 3.632634 -1.089749 0.785274 12 1 0 1.600855 -2.274234 0.007462 13 1 0 -1.445816 -0.859332 -1.449676 14 1 0 -1.364060 1.517645 -1.403473 15 8 0 -3.259946 0.511935 0.100497 16 8 0 -1.636194 0.308175 2.063956 17 16 0 -1.962048 0.385914 0.680698 18 1 0 -0.825550 -2.165846 -0.382734 19 1 0 -0.660163 2.760346 -0.327222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443998 0.000000 3 C 2.494763 1.465023 0.000000 4 C 2.848493 2.448480 1.340474 0.000000 5 C 2.450576 2.843958 2.427304 1.454863 0.000000 6 C 1.465795 2.490831 2.816229 2.428378 1.340711 7 C 1.391095 2.469785 3.775760 4.229359 3.699771 8 C 2.440321 1.369448 2.466726 3.684993 4.205536 9 H 3.466226 2.188396 1.090236 2.123407 3.431567 10 H 3.937256 3.450373 2.124796 1.089691 2.188413 11 H 3.451831 3.932684 3.388304 2.187955 1.089635 12 H 2.189716 3.464033 3.906630 3.431749 2.122439 13 H 2.202366 2.889966 4.323379 4.984449 4.617207 14 H 2.859374 2.192714 3.443575 4.607536 4.962307 15 O 3.888794 3.831502 5.108686 6.072823 6.109653 16 O 3.357296 3.333205 4.104260 4.728892 4.745124 17 S 2.804307 2.761769 3.932095 4.780678 4.805238 18 H 2.146455 3.425427 4.599263 4.824790 4.011822 19 H 3.408486 2.123943 2.676612 3.999837 4.811967 6 7 8 9 10 6 C 0.000000 7 C 2.476810 0.000000 8 C 3.747310 2.854862 0.000000 9 H 3.906359 4.644440 2.678762 0.000000 10 H 3.389451 5.317248 4.586442 2.479560 0.000000 11 H 2.124598 4.596819 5.293770 4.302327 2.474999 12 H 1.090495 2.679108 4.616436 4.996686 4.302072 13 H 3.446282 1.080759 2.826819 5.046803 6.069291 14 H 4.294334 2.817610 1.085998 3.667608 5.547911 15 O 5.192891 3.131883 2.992124 5.463085 7.055060 16 O 4.138878 3.249078 3.210271 4.569963 5.575188 17 S 3.989182 2.400000 2.303033 4.406574 5.751899 18 H 2.692852 1.085786 3.899018 5.541105 5.883629 19 H 4.584970 3.911399 1.085985 2.443469 4.723678 11 12 13 14 15 11 H 0.000000 12 H 2.477120 0.000000 13 H 5.553265 3.661613 0.000000 14 H 6.046161 5.015955 2.378831 0.000000 15 O 7.109288 5.603462 2.752176 2.620641 0.000000 16 O 5.599086 4.623472 3.707415 3.682382 2.556025 17 S 5.786967 4.497101 2.521037 2.445848 1.427254 18 H 4.732614 2.459968 1.797241 3.860052 3.651069 19 H 5.872732 5.529124 3.870300 1.788321 3.463692 16 17 18 19 16 O 0.000000 17 S 1.423245 0.000000 18 H 3.572705 2.988979 0.000000 19 H 3.561392 2.889418 4.929280 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 -0.691572 0.746499 -0.595008 2 6 0 -0.655236 -0.696889 -0.616022 3 6 0 -1.804002 -1.423944 -0.070110 4 6 0 -2.876841 -0.779438 0.409995 5 6 0 -2.915012 0.674745 0.432851 6 6 0 -1.877157 1.390934 -0.022602 7 6 0 0.440019 1.499666 -0.890623 8 6 0 0.497618 -1.353897 -0.954631 9 1 0 -1.758067 -2.512993 -0.091991 10 1 0 -3.741608 -1.318828 0.795565 11 1 0 -3.807102 1.155007 0.833883 12 1 0 -1.888849 2.481160 -0.001428 13 1 0 1.135957 1.299125 -1.692803 14 1 0 1.180454 -1.078529 -1.752941 15 8 0 3.106938 -0.037502 -0.313260 16 8 0 1.593306 -0.008205 1.746187 17 16 0 1.840692 -0.007757 0.344606 18 1 0 0.512704 2.522201 -0.532753 19 1 0 0.606587 -2.403422 -0.697751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0363781 0.6863438 0.6370130 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 336.9291575346 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999734 0.020911 -0.009641 -0.001462 Ang= 2.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.592711937884E-02 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006863084 -0.014398744 -0.000034107 2 6 0.011769672 -0.001693560 -0.000791878 3 6 -0.016365632 0.007226633 -0.005587377 4 6 0.013372987 -0.012215055 0.004719915 5 6 0.013701218 0.011068940 0.005562554 6 6 -0.017449306 -0.006127190 -0.006049974 7 6 0.007923688 0.009432154 0.008597415 8 6 -0.011384399 0.007554338 0.002612528 9 1 -0.000850359 0.000351733 -0.000158777 10 1 0.000743535 -0.000830385 0.000238434 11 1 0.000816114 0.000734893 0.000317438 12 1 -0.000929399 -0.000208155 -0.000432913 13 1 0.000224262 0.002597526 0.000412759 14 1 0.001358024 -0.002037042 -0.001289020 15 8 -0.000658847 -0.000456435 0.000137185 16 8 0.001482622 0.000519870 0.000423413 17 16 0.004283541 -0.003397091 -0.006173898 18 1 0.000132443 0.000282934 -0.001989597 19 1 -0.001307081 0.001594635 -0.000514101 ------------------------------------------------------------------- Cartesian Forces: Max 0.017449306 RMS 0.006401894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017537472 RMS 0.003160860 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04314 -0.00212 0.00582 0.00777 0.01131 Eigenvalues --- 0.01230 0.01582 0.01798 0.01864 0.01977 Eigenvalues --- 0.02458 0.02613 0.02705 0.02719 0.03051 Eigenvalues --- 0.03259 0.03384 0.03871 0.04749 0.04851 Eigenvalues --- 0.05326 0.05614 0.06983 0.10210 0.10418 Eigenvalues --- 0.10905 0.10974 0.11311 0.11671 0.14930 Eigenvalues --- 0.15383 0.16159 0.23839 0.23903 0.24937 Eigenvalues --- 0.25690 0.26275 0.26418 0.27633 0.28094 Eigenvalues --- 0.30574 0.35252 0.42406 0.45070 0.47845 Eigenvalues --- 0.48738 0.51642 0.53860 0.57493 0.72317 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D22 D19 D12 A28 1 0.78713 0.24058 0.22720 -0.18100 -0.17087 D9 D13 A31 D50 D10 1 -0.16882 -0.13514 -0.12584 0.12334 -0.12296 RFO step: Lambda0=3.427713039D-04 Lambda=-3.52401886D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.950 Iteration 1 RMS(Cart)= 0.07584478 RMS(Int)= 0.00629653 Iteration 2 RMS(Cart)= 0.00627185 RMS(Int)= 0.00096342 Iteration 3 RMS(Cart)= 0.00004499 RMS(Int)= 0.00096231 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00096231 Iteration 1 RMS(Cart)= 0.00003960 RMS(Int)= 0.00000952 Iteration 2 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000994 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72876 0.00464 0.00000 0.01355 0.01349 2.74225 R2 2.76995 -0.00411 0.00000 -0.01126 -0.01126 2.75870 R3 2.62879 -0.01276 0.00000 -0.01686 -0.01682 2.61197 R4 2.76849 -0.00328 0.00000 -0.01451 -0.01447 2.75402 R5 2.58788 0.01039 0.00000 0.02786 0.02768 2.61556 R6 2.53313 0.01754 0.00000 0.01753 0.01752 2.55065 R7 2.06025 0.00034 0.00000 -0.00066 -0.00066 2.05959 R8 2.74929 -0.00414 0.00000 -0.01543 -0.01548 2.73381 R9 2.05922 0.00034 0.00000 -0.00035 -0.00035 2.05887 R10 2.53358 0.01728 0.00000 0.01493 0.01489 2.54846 R11 2.05911 0.00039 0.00000 0.00001 0.00001 2.05912 R12 2.06074 0.00026 0.00000 -0.00127 -0.00127 2.05946 R13 2.04234 0.00022 0.00000 0.01258 0.01258 2.05492 R14 4.53534 -0.00612 0.00000 0.00000 0.00000 4.53534 R15 2.05184 -0.00086 0.00000 -0.00631 -0.00631 2.04553 R16 2.05224 0.00036 0.00000 0.00382 0.00382 2.05606 R17 4.35210 -0.00277 0.00000 -0.03485 -0.03507 4.31703 R18 2.05221 0.00143 0.00000 -0.00184 -0.00184 2.05038 R19 2.69712 0.00050 0.00000 0.00699 0.00699 2.70411 R20 2.68954 0.00072 0.00000 0.00235 0.00235 2.69190 A1 2.05499 0.00164 0.00000 0.00348 0.00360 2.05859 A2 2.11487 0.00014 0.00000 -0.00877 -0.00958 2.10529 A3 2.09775 -0.00182 0.00000 0.01128 0.01141 2.10916 A4 2.06112 0.00125 0.00000 -0.00359 -0.00379 2.05733 A5 2.09941 -0.00182 0.00000 0.00326 0.00171 2.10113 A6 2.11081 0.00049 0.00000 -0.00977 -0.01025 2.10057 A7 2.12048 -0.00032 0.00000 0.00129 0.00134 2.12182 A8 2.04341 -0.00072 0.00000 0.00553 0.00550 2.04892 A9 2.11904 0.00104 0.00000 -0.00672 -0.00675 2.11229 A10 2.10273 -0.00121 0.00000 0.00059 0.00053 2.10327 A11 2.12219 0.00172 0.00000 -0.00455 -0.00454 2.11765 A12 2.05825 -0.00052 0.00000 0.00394 0.00394 2.06220 A13 2.10399 -0.00122 0.00000 -0.00046 -0.00054 2.10345 A14 2.05761 -0.00050 0.00000 0.00435 0.00438 2.06199 A15 2.12157 0.00171 0.00000 -0.00390 -0.00386 2.11771 A16 2.12225 -0.00015 0.00000 -0.00189 -0.00193 2.12033 A17 2.04406 -0.00097 0.00000 0.00499 0.00501 2.04907 A18 2.11666 0.00112 0.00000 -0.00312 -0.00311 2.11355 A19 2.19085 0.00077 0.00000 -0.03242 -0.03487 2.15598 A20 1.59611 0.00294 0.00000 -0.01137 -0.01303 1.58307 A21 2.08782 -0.00187 0.00000 0.05258 0.05006 2.13788 A22 1.46023 -0.00222 0.00000 -0.09376 -0.09417 1.36606 A23 1.95657 0.00087 0.00000 -0.02029 -0.01594 1.94064 A24 1.96362 0.00005 0.00000 0.09673 0.09408 2.05770 A25 2.20115 -0.00251 0.00000 -0.04151 -0.04172 2.15942 A26 1.64188 -0.00253 0.00000 0.01348 0.01230 1.65418 A27 2.08247 0.00240 0.00000 0.00637 0.00644 2.08892 A28 1.47044 0.00092 0.00000 0.01580 0.01708 1.48752 A29 1.93461 0.00016 0.00000 0.02303 0.02273 1.95733 A30 1.95295 0.00106 0.00000 -0.00748 -0.00700 1.94595 A31 1.30407 0.00140 0.00000 0.00695 0.00719 1.31126 A32 1.86882 -0.00002 0.00000 -0.14361 -0.14208 1.72675 A33 1.98843 -0.00083 0.00000 0.16802 0.17143 2.15986 A34 1.81850 -0.00135 0.00000 0.05347 0.05447 1.87296 A35 2.04205 0.00044 0.00000 -0.05125 -0.05328 1.98877 A36 2.22448 0.00062 0.00000 -0.02610 -0.02477 2.19972 D1 0.00378 -0.00026 0.00000 0.00478 0.00481 0.00859 D2 -2.97467 0.00019 0.00000 0.07479 0.07519 -2.89947 D3 2.95699 -0.00071 0.00000 0.04192 0.04193 2.99892 D4 -0.02146 -0.00026 0.00000 0.11193 0.11232 0.09086 D5 -0.03354 0.00007 0.00000 -0.01109 -0.01107 -0.04461 D6 3.12963 0.00000 0.00000 -0.00950 -0.00944 3.12019 D7 -2.98868 0.00030 0.00000 -0.04560 -0.04591 -3.03459 D8 0.17449 0.00023 0.00000 -0.04402 -0.04429 0.13021 D9 0.74203 -0.00039 0.00000 -0.18487 -0.18385 0.55818 D10 -0.71094 0.00028 0.00000 -0.06330 -0.06366 -0.77460 D11 -2.75399 -0.00109 0.00000 -0.18814 -0.18892 -2.94291 D12 -2.59251 -0.00048 0.00000 -0.14773 -0.14657 -2.73908 D13 2.23770 0.00020 0.00000 -0.02616 -0.02637 2.21132 D14 0.19465 -0.00118 0.00000 -0.15100 -0.15164 0.04301 D15 0.02615 0.00034 0.00000 0.01209 0.01199 0.03814 D16 -3.13898 0.00036 0.00000 0.01697 0.01693 -3.12206 D17 3.00348 -0.00034 0.00000 -0.05712 -0.05720 2.94628 D18 -0.16165 -0.00031 0.00000 -0.05225 -0.05226 -0.21391 D19 -0.72048 -0.00015 0.00000 -0.09733 -0.09679 -0.81727 D20 0.77787 -0.00090 0.00000 -0.06874 -0.06893 0.70894 D21 2.83656 -0.00041 0.00000 -0.06627 -0.06653 2.77003 D22 2.58896 0.00024 0.00000 -0.02593 -0.02531 2.56365 D23 -2.19588 -0.00050 0.00000 0.00266 0.00255 -2.19333 D24 -0.13718 -0.00001 0.00000 0.00513 0.00495 -0.13223 D25 -0.02746 -0.00014 0.00000 -0.02262 -0.02260 -0.05006 D26 3.11694 -0.00007 0.00000 -0.01243 -0.01245 3.10448 D27 3.13869 -0.00015 0.00000 -0.02788 -0.02788 3.11081 D28 -0.00010 -0.00008 0.00000 -0.01769 -0.01773 -0.01783 D29 -0.00284 -0.00001 0.00000 0.01608 0.01609 0.01325 D30 -3.13966 0.00003 0.00000 0.01957 0.01952 -3.12013 D31 3.13605 -0.00008 0.00000 0.00625 0.00624 -3.14090 D32 -0.00077 -0.00003 0.00000 0.00973 0.00968 0.00891 D33 0.03378 0.00004 0.00000 0.00114 0.00104 0.03482 D34 -3.13029 0.00008 0.00000 -0.00041 -0.00055 -3.13084 D35 -3.11277 -0.00002 0.00000 -0.00245 -0.00248 -3.11525 D36 0.00635 0.00003 0.00000 -0.00400 -0.00407 0.00228 D37 0.81087 0.00258 0.00000 0.02679 0.02700 0.83787 D38 2.56464 0.00152 0.00000 0.11752 0.11736 2.68200 D39 -1.16453 0.00150 0.00000 0.09860 0.09776 -1.06677 D40 -1.38114 0.00205 0.00000 0.05357 0.05187 -1.32927 D41 0.37262 0.00098 0.00000 0.14430 0.14222 0.51485 D42 2.92664 0.00096 0.00000 0.12538 0.12263 3.04927 D43 2.95890 0.00200 0.00000 0.10907 0.11135 3.07025 D44 -1.57052 0.00093 0.00000 0.19980 0.20170 -1.36882 D45 0.98350 0.00091 0.00000 0.18088 0.18211 1.16560 D46 -0.83380 0.00167 0.00000 0.02241 0.02237 -0.81143 D47 -2.65200 0.00112 0.00000 0.18413 0.18410 -2.46789 D48 1.07614 0.00130 0.00000 0.22060 0.21963 1.29577 D49 1.36402 -0.00066 0.00000 -0.02006 -0.01976 1.34426 D50 -0.45418 -0.00121 0.00000 0.14166 0.14198 -0.31220 D51 -3.00923 -0.00103 0.00000 0.17814 0.17750 -2.83172 D52 -2.99616 -0.00009 0.00000 0.01066 0.01103 -2.98513 D53 1.46883 -0.00063 0.00000 0.17238 0.17277 1.64159 D54 -1.08623 -0.00045 0.00000 0.20886 0.20829 -0.87793 Item Value Threshold Converged? Maximum Force 0.017525 0.000450 NO RMS Force 0.003115 0.000300 NO Maximum Displacement 0.446584 0.001800 NO RMS Displacement 0.076545 0.001200 NO Predicted change in Energy=-2.428016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469270 -0.463778 -0.425137 2 6 0 0.519612 0.986445 -0.414601 3 6 0 1.734711 1.622531 0.078191 4 6 0 2.802209 0.896815 0.472655 5 6 0 2.747209 -0.548809 0.474893 6 6 0 1.633980 -1.192422 0.068479 7 6 0 -0.708075 -1.125315 -0.719573 8 6 0 -0.635032 1.728367 -0.593675 9 1 0 1.756950 2.711971 0.100156 10 1 0 3.720924 1.376850 0.808148 11 1 0 3.624018 -1.095968 0.820056 12 1 0 1.578706 -2.280817 0.075691 13 1 0 -1.459570 -0.738349 -1.403671 14 1 0 -1.364843 1.530696 -1.376034 15 8 0 -3.216848 0.275613 0.066494 16 8 0 -1.702885 0.503890 2.098943 17 16 0 -1.937349 0.368876 0.700383 18 1 0 -0.831980 -2.189236 -0.563333 19 1 0 -0.671204 2.757225 -0.251046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451135 0.000000 3 C 2.491458 1.457366 0.000000 4 C 2.846023 2.450613 1.349747 0.000000 5 C 2.450774 2.847875 2.428423 1.446671 0.000000 6 C 1.459839 2.494523 2.816772 2.427556 1.348588 7 C 1.382196 2.461657 3.762219 4.222856 3.701094 8 C 2.460363 1.384095 2.465419 3.693666 4.215083 9 H 3.466906 2.184816 1.089889 2.127467 3.428371 10 H 3.934737 3.449047 2.130313 1.089507 2.183424 11 H 3.450016 3.936770 3.392651 2.183401 1.089640 12 H 2.187078 3.469447 3.906465 3.428102 2.127114 13 H 2.180216 2.805412 4.239469 4.935293 4.611065 14 H 2.871603 2.184430 3.424973 4.602584 4.965807 15 O 3.791552 3.833780 5.131498 6.064644 6.034604 16 O 3.467797 3.389727 4.141481 4.805733 4.852736 17 S 2.784228 2.767894 3.929733 4.774306 4.778920 18 H 2.165538 3.454543 4.639937 4.878966 4.071794 19 H 3.421382 2.140200 2.680366 4.006179 4.810655 6 7 8 9 10 6 C 0.000000 7 C 2.471993 0.000000 8 C 3.757376 2.857392 0.000000 9 H 3.906458 4.633904 2.677771 0.000000 10 H 3.391696 5.311383 4.589447 2.478103 0.000000 11 H 2.129418 4.597646 5.302359 4.301697 2.474745 12 H 1.089821 2.682722 4.628417 4.996029 4.301642 13 H 3.455932 1.087418 2.724086 4.950980 6.016953 14 H 4.300574 2.813660 1.088019 3.649677 5.537088 15 O 5.068104 2.979001 3.035143 5.538560 7.063672 16 O 4.258512 3.404114 3.144812 4.565220 5.643218 17 S 3.948589 2.400000 2.284476 4.415678 5.748363 18 H 2.733822 1.082446 3.922668 5.582526 5.943640 19 H 4.584287 3.910882 1.085012 2.453839 4.724206 11 12 13 14 15 11 H 0.000000 12 H 2.478155 0.000000 13 H 5.560191 3.714679 0.000000 14 H 6.050695 5.029872 2.271189 0.000000 15 O 7.017588 5.434405 2.505500 2.661962 0.000000 16 O 5.707100 4.755731 3.724334 3.639240 2.544611 17 S 5.752295 4.446769 2.425132 2.447263 1.430955 18 H 4.792173 2.495625 1.790283 3.844778 3.487085 19 H 5.868841 5.527271 3.764187 1.803083 3.569248 16 17 18 19 16 O 0.000000 17 S 1.424490 0.000000 18 H 3.885758 3.059862 0.000000 19 H 3.415309 2.865755 4.958916 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 -0.682560 0.796878 -0.525341 2 6 0 -0.675814 -0.645614 -0.683338 3 6 0 -1.831030 -1.389697 -0.197817 4 6 0 -2.898237 -0.764394 0.342445 5 6 0 -2.899337 0.672272 0.512284 6 6 0 -1.840427 1.409148 0.119329 7 6 0 0.446806 1.541551 -0.808997 8 6 0 0.492803 -1.307874 -1.017202 9 1 0 -1.809522 -2.474235 -0.303509 10 1 0 -3.774101 -1.321804 0.672873 11 1 0 -3.772645 1.134889 0.971232 12 1 0 -1.827072 2.490799 0.251853 13 1 0 1.167096 1.271278 -1.577511 14 1 0 1.162454 -0.987694 -1.812713 15 8 0 3.053487 0.176256 -0.344633 16 8 0 1.683660 -0.354895 1.732985 17 16 0 1.822085 -0.048495 0.348742 18 1 0 0.539150 2.584857 -0.535730 19 1 0 0.590874 -2.366669 -0.801362 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0181022 0.6881846 0.6377998 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 336.8960513288 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998907 -0.046512 -0.003523 0.003024 Ang= -5.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.604099627918E-02 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003616749 -0.006882880 -0.003929485 2 6 -0.000057068 0.001258020 0.006972492 3 6 -0.006241765 0.003592691 -0.002857779 4 6 0.006084259 -0.003633793 0.002734978 5 6 0.006954378 0.003506847 0.002464454 6 6 -0.007815788 -0.003319358 -0.004117606 7 6 0.003443402 0.009427194 0.002624286 8 6 -0.002664101 -0.003845769 0.000120742 9 1 -0.000598310 0.000467688 -0.000603060 10 1 0.000604977 -0.000588055 0.000298584 11 1 0.000671105 0.000565746 0.000267415 12 1 -0.000954667 -0.000316595 -0.000351404 13 1 0.001271935 -0.001768968 -0.002363500 14 1 0.000494367 -0.000244878 -0.000171625 15 8 0.000132496 0.001699867 0.000265690 16 8 0.003151303 -0.000766138 -0.000188909 17 16 -0.000785049 -0.001195631 -0.002900184 18 1 0.000488862 0.001103942 0.002878937 19 1 -0.000563587 0.000940070 -0.001144027 ------------------------------------------------------------------- Cartesian Forces: Max 0.009427194 RMS 0.003189279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009025846 RMS 0.001674704 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04275 0.00507 0.00545 0.00774 0.01132 Eigenvalues --- 0.01230 0.01585 0.01802 0.01821 0.02128 Eigenvalues --- 0.02468 0.02623 0.02705 0.02720 0.03052 Eigenvalues --- 0.03264 0.03509 0.03866 0.04701 0.04900 Eigenvalues --- 0.05338 0.05652 0.06960 0.10175 0.10309 Eigenvalues --- 0.10878 0.10963 0.11272 0.11712 0.14947 Eigenvalues --- 0.15395 0.16026 0.23838 0.23903 0.24913 Eigenvalues --- 0.25693 0.26272 0.26413 0.27630 0.28094 Eigenvalues --- 0.30379 0.35381 0.42473 0.45070 0.47852 Eigenvalues --- 0.49430 0.51626 0.53956 0.57488 0.72738 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D19 D22 A28 D12 1 0.78995 0.24865 0.24843 -0.17628 -0.16898 D9 D13 A31 D10 D14 1 -0.15269 -0.13373 -0.12994 -0.11744 -0.10186 RFO step: Lambda0=3.186756039D-04 Lambda=-3.25132569D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05835313 RMS(Int)= 0.00302351 Iteration 2 RMS(Cart)= 0.00305176 RMS(Int)= 0.00071556 Iteration 3 RMS(Cart)= 0.00000440 RMS(Int)= 0.00071555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071555 Iteration 1 RMS(Cart)= 0.00008066 RMS(Int)= 0.00001968 Iteration 2 RMS(Cart)= 0.00000829 RMS(Int)= 0.00002057 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00002075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74225 0.00049 0.00000 0.00987 0.00936 2.75161 R2 2.75870 -0.00161 0.00000 -0.00271 -0.00276 2.75594 R3 2.61197 -0.00802 0.00000 -0.02142 -0.02162 2.59035 R4 2.75402 -0.00032 0.00000 -0.00102 -0.00106 2.75296 R5 2.61556 0.00045 0.00000 -0.00850 -0.00872 2.60684 R6 2.55065 0.00835 0.00000 0.01119 0.01125 2.56190 R7 2.05959 0.00044 0.00000 0.00036 0.00036 2.05995 R8 2.73381 -0.00014 0.00000 0.00199 0.00209 2.73590 R9 2.05887 0.00034 0.00000 -0.00002 -0.00002 2.05886 R10 2.54846 0.00903 0.00000 0.01252 0.01256 2.56102 R11 2.05912 0.00034 0.00000 -0.00011 -0.00011 2.05901 R12 2.05946 0.00036 0.00000 0.00023 0.00023 2.05969 R13 2.05492 -0.00002 0.00000 -0.00377 -0.00377 2.05115 R14 4.53534 -0.00280 0.00000 0.00000 0.00000 4.53534 R15 2.04553 -0.00073 0.00000 0.00281 0.00281 2.04834 R16 2.05606 -0.00016 0.00000 -0.00349 -0.00349 2.05257 R17 4.31703 -0.00333 0.00000 0.08062 0.08038 4.39742 R18 2.05038 0.00055 0.00000 0.00161 0.00161 2.05198 R19 2.70411 -0.00035 0.00000 -0.00666 -0.00666 2.69745 R20 2.69190 0.00026 0.00000 -0.00004 -0.00004 2.69186 A1 2.05859 0.00113 0.00000 0.00042 0.00062 2.05921 A2 2.10529 -0.00027 0.00000 -0.01046 -0.01151 2.09379 A3 2.10916 -0.00094 0.00000 0.00626 0.00677 2.11593 A4 2.05733 0.00094 0.00000 0.00265 0.00272 2.06006 A5 2.10113 -0.00081 0.00000 -0.00909 -0.01028 2.09084 A6 2.10057 0.00002 0.00000 0.01286 0.01355 2.11411 A7 2.12182 -0.00015 0.00000 -0.00212 -0.00228 2.11955 A8 2.04892 -0.00074 0.00000 -0.00461 -0.00453 2.04438 A9 2.11229 0.00089 0.00000 0.00670 0.00678 2.11907 A10 2.10327 -0.00094 0.00000 0.00040 0.00039 2.10366 A11 2.11765 0.00132 0.00000 0.00591 0.00591 2.12356 A12 2.06220 -0.00037 0.00000 -0.00623 -0.00624 2.05596 A13 2.10345 -0.00090 0.00000 0.00035 0.00033 2.10378 A14 2.06199 -0.00043 0.00000 -0.00626 -0.00625 2.05574 A15 2.11771 0.00133 0.00000 0.00592 0.00593 2.12365 A16 2.12033 -0.00007 0.00000 -0.00100 -0.00117 2.11916 A17 2.04907 -0.00100 0.00000 -0.00591 -0.00583 2.04324 A18 2.11355 0.00107 0.00000 0.00695 0.00703 2.12059 A19 2.15598 0.00142 0.00000 0.02475 0.02367 2.17965 A20 1.58307 0.00126 0.00000 0.01088 0.01058 1.59365 A21 2.13788 -0.00166 0.00000 -0.02196 -0.02280 2.11508 A22 1.36606 0.00136 0.00000 0.05384 0.05383 1.41989 A23 1.94064 0.00005 0.00000 0.00081 0.00242 1.94305 A24 2.05770 -0.00147 0.00000 -0.06338 -0.06468 1.99303 A25 2.15942 0.00043 0.00000 0.01165 0.01122 2.17064 A26 1.65418 -0.00060 0.00000 -0.02545 -0.02626 1.62792 A27 2.08892 -0.00019 0.00000 0.00780 0.00780 2.09672 A28 1.48752 0.00076 0.00000 -0.01191 -0.01139 1.47612 A29 1.95733 -0.00034 0.00000 -0.00470 -0.00492 1.95241 A30 1.94595 0.00025 0.00000 0.00490 0.00540 1.95135 A31 1.31126 -0.00061 0.00000 -0.02894 -0.02970 1.28156 A32 1.72675 0.00121 0.00000 0.09766 0.09776 1.82450 A33 2.15986 -0.00155 0.00000 -0.11753 -0.11726 2.04260 A34 1.87296 -0.00057 0.00000 0.00496 0.00595 1.87891 A35 1.98877 -0.00019 0.00000 -0.00391 -0.00855 1.98023 A36 2.19972 0.00097 0.00000 0.02649 0.02815 2.22786 D1 0.00859 0.00045 0.00000 0.00061 0.00045 0.00905 D2 -2.89947 -0.00026 0.00000 -0.03165 -0.03176 -2.93123 D3 2.99892 -0.00014 0.00000 -0.02683 -0.02668 2.97224 D4 0.09086 -0.00086 0.00000 -0.05909 -0.05890 0.03196 D5 -0.04461 -0.00019 0.00000 0.00624 0.00636 -0.03826 D6 3.12019 -0.00028 0.00000 0.00435 0.00438 3.12456 D7 -3.03459 0.00034 0.00000 0.03526 0.03552 -2.99908 D8 0.13021 0.00025 0.00000 0.03337 0.03354 0.16375 D9 0.55818 0.00235 0.00000 0.06312 0.06333 0.62151 D10 -0.77460 0.00006 0.00000 -0.00568 -0.00651 -0.78112 D11 -2.94291 0.00170 0.00000 0.07604 0.07549 -2.86742 D12 -2.73908 0.00192 0.00000 0.03432 0.03469 -2.70439 D13 2.21132 -0.00037 0.00000 -0.03448 -0.03515 2.17617 D14 0.04301 0.00126 0.00000 0.04723 0.04685 0.08986 D15 0.03814 -0.00050 0.00000 -0.01138 -0.01127 0.02687 D16 -3.12206 -0.00042 0.00000 -0.01333 -0.01332 -3.13537 D17 2.94628 0.00009 0.00000 0.01781 0.01805 2.96433 D18 -0.21391 0.00018 0.00000 0.01586 0.01600 -0.19791 D19 -0.81727 0.00060 0.00000 0.09460 0.09487 -0.72240 D20 0.70894 0.00114 0.00000 0.06398 0.06378 0.77272 D21 2.77003 0.00096 0.00000 0.05548 0.05527 2.82531 D22 2.56365 -0.00025 0.00000 0.06300 0.06322 2.62687 D23 -2.19333 0.00029 0.00000 0.03238 0.03213 -2.16119 D24 -0.13223 0.00011 0.00000 0.02388 0.02363 -0.10861 D25 -0.05006 0.00032 0.00000 0.01527 0.01528 -0.03479 D26 3.10448 0.00019 0.00000 0.00761 0.00754 3.11203 D27 3.11081 0.00026 0.00000 0.01742 0.01753 3.12834 D28 -0.01783 0.00013 0.00000 0.00976 0.00980 -0.00803 D29 0.01325 -0.00001 0.00000 -0.00806 -0.00814 0.00511 D30 -3.12013 -0.00006 0.00000 -0.01078 -0.01078 -3.13092 D31 -3.14090 0.00013 0.00000 -0.00055 -0.00061 -3.14150 D32 0.00891 0.00008 0.00000 -0.00327 -0.00325 0.00566 D33 0.03482 -0.00009 0.00000 -0.00285 -0.00284 0.03197 D34 -3.13084 -0.00002 0.00000 -0.00107 -0.00095 -3.13179 D35 -3.11525 -0.00004 0.00000 -0.00010 -0.00015 -3.11540 D36 0.00228 0.00002 0.00000 0.00168 0.00174 0.00402 D37 0.83787 0.00140 0.00000 0.02799 0.02876 0.86664 D38 2.68200 0.00047 0.00000 0.00794 0.00781 2.68981 D39 -1.06677 0.00193 0.00000 0.04471 0.04274 -1.02403 D40 -1.32927 0.00041 0.00000 0.01195 0.01230 -1.31698 D41 0.51485 -0.00051 0.00000 -0.00810 -0.00865 0.50620 D42 3.04927 0.00094 0.00000 0.02867 0.02628 3.07554 D43 3.07025 -0.00039 0.00000 -0.01829 -0.01644 3.05380 D44 -1.36882 -0.00131 0.00000 -0.03834 -0.03740 -1.40621 D45 1.16560 0.00014 0.00000 -0.00157 -0.00247 1.16314 D46 -0.81143 -0.00003 0.00000 -0.04318 -0.04358 -0.85501 D47 -2.46789 -0.00129 0.00000 -0.13853 -0.13901 -2.60690 D48 1.29577 -0.00194 0.00000 -0.18209 -0.18176 1.11400 D49 1.34426 0.00047 0.00000 -0.03086 -0.03101 1.31325 D50 -0.31220 -0.00079 0.00000 -0.12622 -0.12644 -0.43864 D51 -2.83172 -0.00145 0.00000 -0.16978 -0.16919 -3.00092 D52 -2.98513 0.00041 0.00000 -0.04024 -0.04044 -3.02557 D53 1.64159 -0.00085 0.00000 -0.13560 -0.13587 1.50572 D54 -0.87793 -0.00150 0.00000 -0.17916 -0.17863 -1.05656 Item Value Threshold Converged? Maximum Force 0.009026 0.000450 NO RMS Force 0.001658 0.000300 NO Maximum Displacement 0.325693 0.001800 NO RMS Displacement 0.058781 0.001200 NO Predicted change in Energy=-1.849820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469519 -0.460375 -0.451808 2 6 0 0.517669 0.994671 -0.424960 3 6 0 1.721006 1.630412 0.094739 4 6 0 2.782594 0.898814 0.513929 5 6 0 2.731905 -0.547964 0.495859 6 6 0 1.624752 -1.192735 0.054110 7 6 0 -0.706910 -1.101234 -0.742125 8 6 0 -0.631133 1.722916 -0.654921 9 1 0 1.738985 2.720177 0.113644 10 1 0 3.694654 1.370756 0.877831 11 1 0 3.606523 -1.091329 0.852204 12 1 0 1.566199 -2.281038 0.042160 13 1 0 -1.448740 -0.746330 -1.450556 14 1 0 -1.367699 1.482136 -1.416019 15 8 0 -3.256441 0.361558 0.194577 16 8 0 -1.530535 0.392051 2.084256 17 16 0 -1.927918 0.362005 0.716668 18 1 0 -0.839820 -2.155245 -0.526933 19 1 0 -0.684806 2.765338 -0.355637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456090 0.000000 3 C 2.497263 1.456803 0.000000 4 C 2.851378 2.453688 1.355700 0.000000 5 C 2.454412 2.851398 2.434776 1.447778 0.000000 6 C 1.458378 2.497976 2.825079 2.434463 1.355235 7 C 1.370755 2.448061 3.749267 4.213608 3.696507 8 C 2.453456 1.379481 2.470447 3.701201 4.217964 9 H 3.470906 2.181531 1.090077 2.136986 3.436964 10 H 3.939858 3.454264 2.139145 1.089499 2.180430 11 H 3.455335 3.939995 3.396586 2.180357 1.089579 12 H 2.182092 3.471007 3.914865 3.437098 2.137349 13 H 2.181509 2.819520 4.252543 4.946704 4.615807 14 H 2.842256 2.185047 3.441580 4.614097 4.958158 15 O 3.869905 3.876669 5.137600 6.071290 6.064510 16 O 3.340429 3.294610 4.008022 4.617989 4.644893 17 S 2.790940 2.772089 3.912838 4.745333 4.752973 18 H 2.143035 3.431493 4.612538 4.851036 4.048046 19 H 3.427381 2.141498 2.697930 4.032730 4.834969 6 7 8 9 10 6 C 0.000000 7 C 2.465564 0.000000 8 C 3.754032 2.826511 0.000000 9 H 3.915032 4.617133 2.683782 0.000000 10 H 3.396248 5.301769 4.602802 2.495909 0.000000 11 H 2.138844 4.598661 5.305575 4.308218 2.463795 12 H 1.089943 2.678445 4.620156 5.004709 4.308627 13 H 3.451035 1.085423 2.720053 4.962356 6.029755 14 H 4.274455 2.750377 1.086174 3.677513 5.558918 15 O 5.124607 3.085008 3.076878 5.524845 7.057127 16 O 4.072944 3.301013 3.175408 4.471381 5.451232 17 S 3.934166 2.400000 2.327012 4.401226 5.714619 18 H 2.708902 1.083934 3.885880 5.552505 5.913332 19 H 4.600901 3.885903 1.085863 2.469216 4.758778 11 12 13 14 15 11 H 0.000000 12 H 2.496898 0.000000 13 H 5.565735 3.697754 0.000000 14 H 6.042386 4.989541 2.230206 0.000000 15 O 7.045823 5.501309 2.683591 2.723428 0.000000 16 O 5.487052 4.572234 3.714498 3.669704 2.559407 17 S 5.723686 4.432775 2.480902 2.473235 1.427428 18 H 4.775342 2.475604 1.791342 3.781490 3.562995 19 H 5.894765 5.539962 3.756895 1.799267 3.562893 16 17 18 19 16 O 0.000000 17 S 1.424469 0.000000 18 H 3.712696 3.011154 0.000000 19 H 3.507254 2.910529 4.926004 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 -0.675550 0.769856 -0.598464 2 6 0 -0.663612 -0.684190 -0.674657 3 6 0 -1.805643 -1.407633 -0.131822 4 6 0 -2.867367 -0.755112 0.401921 5 6 0 -2.875893 0.690191 0.486101 6 6 0 -1.825265 1.412895 0.027255 7 6 0 0.453794 1.481120 -0.910958 8 6 0 0.496792 -1.342764 -1.024959 9 1 0 -1.778743 -2.495762 -0.191162 10 1 0 -3.735235 -1.291458 0.784213 11 1 0 -3.747558 1.167842 0.932457 12 1 0 -1.811209 2.500882 0.090996 13 1 0 1.163459 1.210070 -1.686233 14 1 0 1.174054 -1.016727 -1.809044 15 8 0 3.113478 0.070952 -0.236578 16 8 0 1.511808 -0.168608 1.745297 17 16 0 1.821314 -0.025118 0.362282 18 1 0 0.557589 2.522309 -0.628001 19 1 0 0.610793 -2.400191 -0.805985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0094177 0.6937213 0.6472197 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 337.2339156340 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999574 0.028454 0.006545 0.000539 Ang= 3.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.429604195074E-02 A.U. after 18 cycles NFock= 17 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 0.002211740 0.000646032 0.000336624 2 6 -0.001463593 0.001674891 0.001874348 3 6 0.000071721 -0.000157460 -0.000259257 4 6 -0.000308506 -0.000164695 -0.000162349 5 6 -0.000281756 0.000172419 -0.000072556 6 6 0.000321625 0.000196112 -0.000558951 7 6 -0.003924072 -0.001399159 0.000711882 8 6 0.001171222 0.000223299 0.000672185 9 1 0.000078668 -0.000090843 0.000022523 10 1 -0.000120067 0.000043000 0.000072136 11 1 -0.000114767 -0.000031294 0.000026948 12 1 0.000139725 0.000065229 0.000023695 13 1 0.000572890 0.000413074 -0.000308149 14 1 0.000249759 -0.000778704 0.000263945 15 8 0.000436608 0.000577819 -0.000064603 16 8 0.001025269 -0.000302101 -0.000670834 17 16 0.000562166 -0.000937717 -0.001429771 18 1 -0.000152520 -0.000146328 0.000307460 19 1 -0.000476112 -0.000003574 -0.000785274 ------------------------------------------------------------------- Cartesian Forces: Max 0.003924072 RMS 0.000860282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002616244 RMS 0.000483907 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03826 0.00363 0.00512 0.00852 0.01132 Eigenvalues --- 0.01232 0.01574 0.01765 0.01963 0.02158 Eigenvalues --- 0.02477 0.02704 0.02708 0.02724 0.03048 Eigenvalues --- 0.03254 0.03590 0.03871 0.04743 0.04864 Eigenvalues --- 0.05320 0.05625 0.06842 0.10131 0.10264 Eigenvalues --- 0.10889 0.10965 0.11361 0.11654 0.14925 Eigenvalues --- 0.15388 0.16076 0.23841 0.23902 0.24958 Eigenvalues --- 0.25691 0.26275 0.26414 0.27633 0.28094 Eigenvalues --- 0.30548 0.35450 0.42484 0.45069 0.47855 Eigenvalues --- 0.49523 0.51630 0.53976 0.57506 0.72761 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D19 D22 A28 D12 1 0.76677 0.27314 0.26195 -0.18352 -0.17750 D9 D13 A31 D10 D14 1 -0.16780 -0.12260 -0.11758 -0.11290 -0.10456 RFO step: Lambda0=2.154322602D-05 Lambda=-7.91033299D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04333300 RMS(Int)= 0.00152184 Iteration 2 RMS(Cart)= 0.00154311 RMS(Int)= 0.00023631 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00023631 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023631 Iteration 1 RMS(Cart)= 0.00003685 RMS(Int)= 0.00000915 Iteration 2 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000957 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75161 0.00111 0.00000 0.01022 0.00994 2.76155 R2 2.75594 -0.00024 0.00000 -0.00343 -0.00345 2.75248 R3 2.59035 0.00262 0.00000 0.01752 0.01744 2.60779 R4 2.75296 -0.00036 0.00000 -0.00249 -0.00249 2.75047 R5 2.60684 -0.00125 0.00000 -0.01012 -0.01030 2.59654 R6 2.56190 -0.00042 0.00000 0.00093 0.00095 2.56286 R7 2.05995 -0.00009 0.00000 -0.00040 -0.00040 2.05955 R8 2.73590 -0.00027 0.00000 -0.00256 -0.00254 2.73337 R9 2.05886 -0.00006 0.00000 -0.00010 -0.00010 2.05876 R10 2.56102 -0.00043 0.00000 0.00177 0.00177 2.56279 R11 2.05901 -0.00007 0.00000 -0.00026 -0.00026 2.05874 R12 2.05969 -0.00007 0.00000 -0.00030 -0.00030 2.05939 R13 2.05115 -0.00006 0.00000 -0.00063 -0.00063 2.05052 R14 4.53534 -0.00190 0.00000 0.00000 0.00000 4.53534 R15 2.04834 0.00022 0.00000 -0.00372 -0.00372 2.04462 R16 2.05257 -0.00018 0.00000 0.00173 0.00173 2.05430 R17 4.39742 -0.00097 0.00000 0.00915 0.00912 4.40654 R18 2.05198 -0.00020 0.00000 -0.00502 -0.00502 2.04697 R19 2.69745 -0.00038 0.00000 -0.00514 -0.00514 2.69230 R20 2.69186 -0.00036 0.00000 -0.00103 -0.00103 2.69083 A1 2.05921 -0.00013 0.00000 -0.00173 -0.00166 2.05755 A2 2.09379 -0.00006 0.00000 0.00503 0.00476 2.09854 A3 2.11593 0.00019 0.00000 -0.00445 -0.00428 2.11165 A4 2.06006 -0.00020 0.00000 -0.00042 -0.00044 2.05961 A5 2.09084 0.00047 0.00000 -0.00041 -0.00091 2.08993 A6 2.11411 -0.00023 0.00000 0.00532 0.00557 2.11968 A7 2.11955 0.00003 0.00000 0.00037 0.00031 2.11985 A8 2.04438 0.00007 0.00000 0.00086 0.00088 2.04526 A9 2.11907 -0.00010 0.00000 -0.00115 -0.00112 2.11795 A10 2.10366 0.00019 0.00000 0.00069 0.00067 2.10432 A11 2.12356 -0.00017 0.00000 -0.00146 -0.00144 2.12212 A12 2.05596 -0.00001 0.00000 0.00077 0.00079 2.05674 A13 2.10378 0.00015 0.00000 0.00082 0.00077 2.10455 A14 2.05574 0.00000 0.00000 0.00077 0.00079 2.05654 A15 2.12365 -0.00015 0.00000 -0.00159 -0.00156 2.12209 A16 2.11916 -0.00002 0.00000 0.00108 0.00098 2.12014 A17 2.04324 0.00015 0.00000 0.00173 0.00177 2.04501 A18 2.12059 -0.00012 0.00000 -0.00269 -0.00265 2.11794 A19 2.17965 -0.00058 0.00000 -0.04096 -0.04097 2.13868 A20 1.59365 -0.00107 0.00000 -0.01708 -0.01719 1.57647 A21 2.11508 0.00051 0.00000 0.01256 0.01258 2.12765 A22 1.41989 0.00042 0.00000 -0.00031 -0.00051 1.41937 A23 1.94305 0.00014 0.00000 0.03001 0.03003 1.97308 A24 1.99303 0.00036 0.00000 0.00321 0.00314 1.99616 A25 2.17064 0.00002 0.00000 -0.02266 -0.02308 2.14756 A26 1.62792 -0.00066 0.00000 -0.02405 -0.02434 1.60358 A27 2.09672 0.00010 0.00000 0.02653 0.02662 2.12334 A28 1.47612 -0.00015 0.00000 -0.01587 -0.01640 1.45972 A29 1.95241 -0.00001 0.00000 0.00254 0.00270 1.95511 A30 1.95135 0.00058 0.00000 0.01787 0.01813 1.96948 A31 1.28156 0.00124 0.00000 0.00493 0.00459 1.28615 A32 1.82450 -0.00036 0.00000 0.06640 0.06646 1.89096 A33 2.04260 -0.00051 0.00000 -0.08201 -0.08237 1.96023 A34 1.87891 -0.00038 0.00000 0.00976 0.00915 1.88806 A35 1.98023 -0.00071 0.00000 -0.02904 -0.02996 1.95027 A36 2.22786 0.00082 0.00000 0.02268 0.02356 2.25143 D1 0.00905 -0.00003 0.00000 -0.00888 -0.00898 0.00006 D2 -2.93123 -0.00022 0.00000 -0.03410 -0.03419 -2.96542 D3 2.97224 -0.00004 0.00000 -0.01648 -0.01665 2.95560 D4 0.03196 -0.00023 0.00000 -0.04171 -0.04185 -0.00989 D5 -0.03826 0.00014 0.00000 0.01805 0.01810 -0.02016 D6 3.12456 0.00002 0.00000 0.01146 0.01146 3.13602 D7 -2.99908 0.00018 0.00000 0.02473 0.02485 -2.97422 D8 0.16375 0.00006 0.00000 0.01814 0.01820 0.18195 D9 0.62151 0.00008 0.00000 0.00355 0.00367 0.62518 D10 -0.78112 0.00026 0.00000 0.01204 0.01173 -0.76939 D11 -2.86742 0.00039 0.00000 0.01557 0.01557 -2.85186 D12 -2.70439 0.00003 0.00000 -0.00398 -0.00392 -2.70831 D13 2.17617 0.00021 0.00000 0.00451 0.00414 2.18030 D14 0.08986 0.00034 0.00000 0.00804 0.00798 0.09784 D15 0.02687 -0.00010 0.00000 -0.00760 -0.00751 0.01936 D16 -3.13537 -0.00006 0.00000 -0.00350 -0.00346 -3.13883 D17 2.96433 0.00018 0.00000 0.01727 0.01735 2.98168 D18 -0.19791 0.00021 0.00000 0.02137 0.02140 -0.17651 D19 -0.72240 0.00046 0.00000 0.07432 0.07408 -0.64832 D20 0.77272 -0.00017 0.00000 0.03858 0.03855 0.81127 D21 2.82531 0.00012 0.00000 0.05356 0.05347 2.87878 D22 2.62687 0.00026 0.00000 0.04900 0.04872 2.67560 D23 -2.16119 -0.00037 0.00000 0.01326 0.01320 -2.14800 D24 -0.10861 -0.00008 0.00000 0.02824 0.02812 -0.08049 D25 -0.03479 0.00013 0.00000 0.01555 0.01555 -0.01924 D26 3.11203 0.00011 0.00000 0.01350 0.01347 3.12549 D27 3.12834 0.00009 0.00000 0.01125 0.01130 3.13964 D28 -0.00803 0.00007 0.00000 0.00920 0.00922 0.00119 D29 0.00511 -0.00003 0.00000 -0.00642 -0.00647 -0.00136 D30 -3.13092 -0.00001 0.00000 -0.00676 -0.00679 -3.13770 D31 -3.14150 -0.00001 0.00000 -0.00445 -0.00447 3.13721 D32 0.00566 0.00000 0.00000 -0.00479 -0.00479 0.00087 D33 0.03197 -0.00010 0.00000 -0.01067 -0.01067 0.02130 D34 -3.13179 0.00002 0.00000 -0.00373 -0.00369 -3.13548 D35 -3.11540 -0.00012 0.00000 -0.01030 -0.01034 -3.12574 D36 0.00402 0.00000 0.00000 -0.00337 -0.00336 0.00066 D37 0.86664 -0.00021 0.00000 0.00588 0.00608 0.87271 D38 2.68981 -0.00029 0.00000 0.00121 0.00167 2.69148 D39 -1.02403 -0.00003 0.00000 0.02473 0.02427 -0.99976 D40 -1.31698 0.00023 0.00000 0.04451 0.04463 -1.27235 D41 0.50620 0.00015 0.00000 0.03984 0.04022 0.54642 D42 3.07554 0.00041 0.00000 0.06337 0.06282 3.13836 D43 3.05380 -0.00010 0.00000 0.01175 0.01188 3.06568 D44 -1.40621 -0.00018 0.00000 0.00708 0.00748 -1.39873 D45 1.16314 0.00008 0.00000 0.03061 0.03007 1.19321 D46 -0.85501 -0.00052 0.00000 -0.02686 -0.02711 -0.88212 D47 -2.60690 -0.00056 0.00000 -0.09735 -0.09773 -2.70463 D48 1.11400 -0.00055 0.00000 -0.11121 -0.11098 1.00303 D49 1.31325 -0.00045 0.00000 -0.04787 -0.04779 1.26546 D50 -0.43864 -0.00049 0.00000 -0.11836 -0.11841 -0.55705 D51 -3.00092 -0.00048 0.00000 -0.13222 -0.13166 -3.13258 D52 -3.02557 -0.00048 0.00000 -0.05038 -0.05054 -3.07612 D53 1.50572 -0.00052 0.00000 -0.12087 -0.12117 1.38455 D54 -1.05656 -0.00051 0.00000 -0.13473 -0.13441 -1.19097 Item Value Threshold Converged? Maximum Force 0.002637 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.263691 0.001800 NO RMS Displacement 0.043583 0.001200 NO Predicted change in Energy=-4.411420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.464513 -0.461574 -0.460104 2 6 0 0.508500 0.998624 -0.422229 3 6 0 1.704519 1.632736 0.112442 4 6 0 2.761234 0.900332 0.543987 5 6 0 2.719005 -0.544993 0.506234 6 6 0 1.621570 -1.191260 0.040212 7 6 0 -0.716995 -1.114015 -0.747700 8 6 0 -0.629590 1.721984 -0.685795 9 1 0 1.721939 2.722189 0.136845 10 1 0 3.663324 1.373085 0.930813 11 1 0 3.591156 -1.088920 0.867311 12 1 0 1.574099 -2.279629 0.011418 13 1 0 -1.439557 -0.726603 -1.458499 14 1 0 -1.359440 1.426609 -1.435349 15 8 0 -3.263394 0.432824 0.284376 16 8 0 -1.390996 0.346506 2.044274 17 16 0 -1.907715 0.367584 0.717581 18 1 0 -0.857507 -2.164666 -0.530825 19 1 0 -0.704861 2.773772 -0.437975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461352 0.000000 3 C 2.500312 1.455484 0.000000 4 C 2.852703 2.453170 1.356204 0.000000 5 C 2.454283 2.851514 2.434493 1.446435 0.000000 6 C 1.456550 2.499674 2.826137 2.434621 1.356171 7 C 1.379982 2.463943 3.761412 4.221863 3.701652 8 C 2.452738 1.374032 2.468444 3.699346 4.215828 9 H 3.474740 2.180751 1.089866 2.136600 3.435851 10 H 3.941195 3.453094 2.138706 1.089448 2.179686 11 H 3.454199 3.939990 3.396562 2.179549 1.089441 12 H 2.181476 3.474262 3.915842 3.435851 2.136495 13 H 2.166221 2.800927 4.233149 4.929859 4.602911 14 H 2.800561 2.167668 3.438895 4.601597 4.928557 15 O 3.905315 3.878995 5.113659 6.048313 6.065842 16 O 3.219910 3.180720 3.868925 4.449562 4.477996 17 S 2.775232 2.745082 3.874925 4.702450 4.720594 18 H 2.157141 3.447343 4.625801 4.862583 4.060821 19 H 3.440260 2.150265 2.722138 4.060521 4.860925 6 7 8 9 10 6 C 0.000000 7 C 2.468939 0.000000 8 C 3.752572 2.838021 0.000000 9 H 3.915928 4.631121 2.684555 0.000000 10 H 3.396733 5.309451 4.600463 2.493881 0.000000 11 H 2.138653 4.600985 5.303585 4.307215 2.463881 12 H 1.089784 2.680304 4.621175 5.005574 4.307257 13 H 3.439845 1.085089 2.692340 4.943111 6.013060 14 H 4.232841 2.709311 1.087088 3.693944 5.552454 15 O 5.153652 3.153100 3.088703 5.487850 7.020070 16 O 3.931481 3.222192 3.150390 4.355746 5.276344 17 S 3.917228 2.400000 2.331838 4.365296 5.665066 18 H 2.723862 1.081964 3.896410 5.566029 5.923679 19 H 4.621950 3.900124 1.083208 2.494481 4.787122 11 12 13 14 15 11 H 0.000000 12 H 2.493764 0.000000 13 H 5.554164 3.695222 0.000000 14 H 6.011534 4.943176 2.154826 0.000000 15 O 7.045592 5.552769 2.776377 2.751382 0.000000 16 O 5.316722 4.452064 3.663788 3.643542 2.571101 17 S 5.690467 4.430512 2.480271 2.461147 1.424706 18 H 4.785668 2.493983 1.807591 3.737293 3.633153 19 H 5.922830 5.561697 3.719391 1.799466 3.542304 16 17 18 19 16 O 0.000000 17 S 1.423923 0.000000 18 H 3.636170 3.012266 0.000000 19 H 3.538921 2.927782 4.941669 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 -0.663400 0.765722 -0.622024 2 6 0 -0.637712 -0.694485 -0.673859 3 6 0 -1.770063 -1.418251 -0.114953 4 6 0 -2.832524 -0.766545 0.419598 5 6 0 -2.859273 0.678740 0.470716 6 6 0 -1.821799 1.405593 -0.013571 7 6 0 0.468014 1.492146 -0.932767 8 6 0 0.515260 -1.343263 -1.044948 9 1 0 -1.735764 -2.506714 -0.158320 10 1 0 -3.687805 -1.305944 0.825110 11 1 0 -3.733089 1.155953 0.912975 12 1 0 -1.826335 2.494730 0.023693 13 1 0 1.165080 1.184629 -1.705393 14 1 0 1.185847 -0.967380 -1.813572 15 8 0 3.138795 0.014182 -0.142456 16 8 0 1.370014 -0.098789 1.720126 17 16 0 1.809064 -0.014175 0.368227 18 1 0 0.572300 2.533487 -0.658215 19 1 0 0.653259 -2.403045 -0.868431 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0106933 0.7049725 0.6565532 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 337.9840121812 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.006833 0.006077 -0.001274 Ang= 1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.428531146025E-02 A.U. after 17 cycles NFock= 16 Conv=0.77D-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 -0.004369317 -0.003279291 0.000657657 2 6 0.002000846 -0.002592301 -0.000356332 3 6 0.001269579 -0.000257556 0.000531315 4 6 -0.000698438 0.001036120 -0.000456152 5 6 -0.000958047 -0.001087245 -0.000340228 6 6 0.001229672 0.000406282 0.000478495 7 6 0.004850001 0.007949676 0.000823585 8 6 -0.002139140 -0.000509864 -0.001812902 9 1 -0.000088974 0.000034813 0.000127672 10 1 0.000023779 0.000043840 -0.000018607 11 1 0.000033871 -0.000046503 -0.000048083 12 1 -0.000028580 -0.000050351 -0.000013495 13 1 -0.001175690 -0.001911834 -0.000403135 14 1 -0.000506065 0.001080273 -0.000599147 15 8 -0.000258758 0.000053699 -0.000074687 16 8 -0.000899301 0.000008611 0.000640231 17 16 0.001298701 -0.001374381 0.000549927 18 1 0.000283559 0.000390649 -0.000114643 19 1 0.000132300 0.000105362 0.000428530 ------------------------------------------------------------------- Cartesian Forces: Max 0.007949676 RMS 0.001660426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005527070 RMS 0.000788876 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03824 -0.00006 0.00573 0.00868 0.01138 Eigenvalues --- 0.01232 0.01388 0.01821 0.02054 0.02084 Eigenvalues --- 0.02498 0.02705 0.02720 0.02992 0.03052 Eigenvalues --- 0.03281 0.03820 0.04250 0.04644 0.04936 Eigenvalues --- 0.05283 0.05605 0.06761 0.10164 0.10291 Eigenvalues --- 0.10900 0.10968 0.11388 0.11644 0.14931 Eigenvalues --- 0.15386 0.16164 0.23852 0.23911 0.25095 Eigenvalues --- 0.25692 0.26277 0.26418 0.27635 0.28095 Eigenvalues --- 0.31047 0.35722 0.42617 0.45068 0.47855 Eigenvalues --- 0.49553 0.51645 0.54004 0.57552 0.72920 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D19 D22 A28 D12 1 0.76632 0.28165 0.26751 -0.18533 -0.15946 D9 D13 D10 A31 D14 1 -0.15605 -0.12680 -0.12339 -0.12251 -0.09630 RFO step: Lambda0=2.839628601D-05 Lambda=-1.13186621D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.958 Iteration 1 RMS(Cart)= 0.07196579 RMS(Int)= 0.00784199 Iteration 2 RMS(Cart)= 0.00763251 RMS(Int)= 0.00086284 Iteration 3 RMS(Cart)= 0.00007296 RMS(Int)= 0.00086005 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00086005 Iteration 1 RMS(Cart)= 0.00004862 RMS(Int)= 0.00001216 Iteration 2 RMS(Cart)= 0.00000517 RMS(Int)= 0.00001272 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00001284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76155 -0.00161 0.00000 -0.01236 -0.01160 2.74996 R2 2.75248 0.00034 0.00000 0.00441 0.00454 2.75702 R3 2.60779 -0.00553 0.00000 -0.04187 -0.04142 2.56636 R4 2.75047 0.00053 0.00000 0.00445 0.00456 2.75502 R5 2.59654 0.00228 0.00000 0.02845 0.02851 2.62506 R6 2.56286 -0.00094 0.00000 -0.00729 -0.00743 2.55542 R7 2.05955 0.00004 0.00000 -0.00034 -0.00034 2.05921 R8 2.73337 0.00067 0.00000 0.00755 0.00730 2.74067 R9 2.05876 0.00003 0.00000 0.00006 0.00006 2.05881 R10 2.56279 -0.00107 0.00000 -0.01077 -0.01087 2.55192 R11 2.05874 0.00003 0.00000 0.00037 0.00037 2.05911 R12 2.05939 0.00005 0.00000 0.00047 0.00047 2.05986 R13 2.05052 0.00036 0.00000 -0.00076 -0.00076 2.04976 R14 4.53534 -0.00098 0.00000 0.00000 0.00000 4.53534 R15 2.04462 -0.00044 0.00000 0.01017 0.01017 2.05478 R16 2.05430 0.00046 0.00000 0.00194 0.00194 2.05623 R17 4.40654 0.00059 0.00000 -0.03862 -0.03879 4.36774 R18 2.04697 0.00019 0.00000 -0.00042 -0.00042 2.04655 R19 2.69230 0.00027 0.00000 -0.00138 -0.00138 2.69092 R20 2.69083 0.00027 0.00000 -0.00325 -0.00325 2.68758 A1 2.05755 0.00010 0.00000 0.00314 0.00261 2.06016 A2 2.09854 -0.00037 0.00000 -0.02255 -0.02210 2.07645 A3 2.11165 0.00032 0.00000 0.02809 0.02696 2.13861 A4 2.05961 0.00020 0.00000 0.00148 0.00129 2.06090 A5 2.08993 -0.00077 0.00000 0.01419 0.01450 2.10443 A6 2.11968 0.00058 0.00000 -0.00696 -0.00848 2.11120 A7 2.11985 -0.00019 0.00000 -0.00359 -0.00332 2.11654 A8 2.04526 0.00006 0.00000 0.00145 0.00130 2.04656 A9 2.11795 0.00013 0.00000 0.00224 0.00210 2.12005 A10 2.10432 -0.00004 0.00000 0.00145 0.00137 2.10569 A11 2.12212 -0.00001 0.00000 -0.00022 -0.00018 2.12194 A12 2.05674 0.00006 0.00000 -0.00124 -0.00120 2.05554 A13 2.10455 -0.00001 0.00000 0.00066 0.00061 2.10516 A14 2.05654 0.00004 0.00000 -0.00102 -0.00101 2.05553 A15 2.12209 -0.00003 0.00000 0.00040 0.00041 2.12249 A16 2.12014 -0.00005 0.00000 -0.00275 -0.00242 2.11772 A17 2.04501 0.00000 0.00000 0.00111 0.00095 2.04596 A18 2.11794 0.00005 0.00000 0.00168 0.00151 2.11945 A19 2.13868 0.00182 0.00000 0.09098 0.08921 2.22789 A20 1.57647 0.00172 0.00000 0.01494 0.01374 1.59021 A21 2.12765 -0.00134 0.00000 -0.05290 -0.05368 2.07398 A22 1.41937 0.00029 0.00000 0.08994 0.08620 1.50557 A23 1.97308 -0.00067 0.00000 -0.04497 -0.04290 1.93018 A24 1.99616 -0.00093 0.00000 -0.05265 -0.05379 1.94237 A25 2.14756 0.00028 0.00000 0.00364 0.00376 2.15132 A26 1.60358 -0.00014 0.00000 -0.01269 -0.01386 1.58972 A27 2.12334 0.00004 0.00000 0.00649 0.00658 2.12992 A28 1.45972 0.00071 0.00000 -0.00603 -0.00514 1.45458 A29 1.95511 -0.00038 0.00000 -0.00672 -0.00686 1.94825 A30 1.96948 -0.00033 0.00000 0.01027 0.01043 1.97991 A31 1.28615 -0.00156 0.00000 -0.00431 -0.00331 1.28284 A32 1.89096 0.00047 0.00000 0.07717 0.07695 1.96791 A33 1.96023 0.00051 0.00000 -0.09095 -0.08823 1.87201 A34 1.88806 -0.00019 0.00000 -0.14370 -0.14062 1.74744 A35 1.95027 0.00119 0.00000 0.14077 0.14282 2.09309 A36 2.25143 -0.00074 0.00000 0.01169 0.01200 2.26343 D1 0.00006 -0.00012 0.00000 -0.01919 -0.01880 -0.01873 D2 -2.96542 -0.00020 0.00000 -0.07285 -0.07234 -3.03777 D3 2.95560 0.00020 0.00000 0.03562 0.03545 2.99104 D4 -0.00989 0.00012 0.00000 -0.01803 -0.01810 -0.02799 D5 -0.02016 0.00005 0.00000 0.02582 0.02564 0.00548 D6 3.13602 0.00010 0.00000 0.02212 0.02231 -3.12486 D7 -2.97422 -0.00019 0.00000 -0.02375 -0.02507 -2.99930 D8 0.18195 -0.00015 0.00000 -0.02744 -0.02840 0.15355 D9 0.62518 0.00033 0.00000 0.11814 0.11982 0.74500 D10 -0.76939 -0.00093 0.00000 0.01117 0.01100 -0.75839 D11 -2.85186 -0.00054 0.00000 0.08408 0.08347 -2.76839 D12 -2.70831 0.00064 0.00000 0.17176 0.17368 -2.53463 D13 2.18030 -0.00063 0.00000 0.06479 0.06486 2.24516 D14 0.09784 -0.00024 0.00000 0.13771 0.13733 0.23517 D15 0.01936 0.00014 0.00000 0.00317 0.00283 0.02219 D16 -3.13883 0.00012 0.00000 0.01007 0.01010 -3.12874 D17 2.98168 0.00007 0.00000 0.06004 0.05904 3.04073 D18 -0.17651 0.00006 0.00000 0.06694 0.06631 -0.11020 D19 -0.64832 -0.00028 0.00000 0.03543 0.03567 -0.61265 D20 0.81127 0.00047 0.00000 0.01983 0.02025 0.83152 D21 2.87878 -0.00003 0.00000 0.02576 0.02554 2.90432 D22 2.67560 -0.00032 0.00000 -0.02109 -0.02054 2.65506 D23 -2.14800 0.00043 0.00000 -0.03669 -0.03595 -2.18395 D24 -0.08049 -0.00007 0.00000 -0.03076 -0.03066 -0.11115 D25 -0.01924 -0.00008 0.00000 0.00763 0.00764 -0.01160 D26 3.12549 -0.00006 0.00000 0.00977 0.00995 3.13544 D27 3.13964 -0.00006 0.00000 0.00046 0.00008 3.13972 D28 0.00119 -0.00004 0.00000 0.00259 0.00239 0.00357 D29 -0.00136 0.00000 0.00000 -0.00152 -0.00126 -0.00262 D30 -3.13770 -0.00003 0.00000 -0.01057 -0.01055 3.13494 D31 3.13721 -0.00001 0.00000 -0.00358 -0.00348 3.13373 D32 0.00087 -0.00004 0.00000 -0.01263 -0.01276 -0.01189 D33 0.02130 0.00001 0.00000 -0.01565 -0.01577 0.00553 D34 -3.13548 -0.00004 0.00000 -0.01181 -0.01231 3.13540 D35 -3.12574 0.00004 0.00000 -0.00626 -0.00613 -3.13187 D36 0.00066 -0.00001 0.00000 -0.00242 -0.00266 -0.00200 D37 0.87271 0.00136 0.00000 0.01786 0.01815 0.89086 D38 2.69148 0.00063 0.00000 -0.15470 -0.15524 2.53624 D39 -0.99976 0.00067 0.00000 -0.15116 -0.15009 -1.14985 D40 -1.27235 -0.00015 0.00000 -0.06362 -0.06487 -1.33722 D41 0.54642 -0.00088 0.00000 -0.23618 -0.23825 0.30817 D42 3.13836 -0.00084 0.00000 -0.23264 -0.23311 2.90526 D43 3.06568 0.00048 0.00000 -0.05189 -0.05109 3.01460 D44 -1.39873 -0.00025 0.00000 -0.22445 -0.22447 -1.62320 D45 1.19321 -0.00021 0.00000 -0.22091 -0.21932 0.97389 D46 -0.88212 0.00030 0.00000 0.00580 0.00569 -0.87643 D47 -2.70463 0.00016 0.00000 -0.10728 -0.10750 -2.81214 D48 1.00303 0.00013 0.00000 -0.11990 -0.12103 0.88199 D49 1.26546 0.00057 0.00000 0.01108 0.01136 1.27683 D50 -0.55705 0.00044 0.00000 -0.10200 -0.10183 -0.65888 D51 -3.13258 0.00041 0.00000 -0.11461 -0.11536 3.03525 D52 -3.07612 0.00044 0.00000 0.00177 0.00221 -3.07391 D53 1.38455 0.00030 0.00000 -0.11131 -0.11099 1.27357 D54 -1.19097 0.00028 0.00000 -0.12393 -0.12452 -1.31549 Item Value Threshold Converged? Maximum Force 0.005515 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.489610 0.001800 NO RMS Displacement 0.074905 0.001200 NO Predicted change in Energy=-8.124886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461740 -0.473372 -0.417339 2 6 0 0.492883 0.981054 -0.380995 3 6 0 1.695945 1.629232 0.126911 4 6 0 2.765675 0.906749 0.529817 5 6 0 2.739926 -0.542492 0.480719 6 6 0 1.645774 -1.196190 0.034473 7 6 0 -0.705686 -1.099051 -0.717298 8 6 0 -0.644522 1.719888 -0.681141 9 1 0 1.700102 2.718417 0.159680 10 1 0 3.669321 1.386038 0.904872 11 1 0 3.629883 -1.077596 0.810787 12 1 0 1.614016 -2.284704 -0.013459 13 1 0 -1.420988 -0.832961 -1.488065 14 1 0 -1.372462 1.416716 -1.430926 15 8 0 -3.227160 0.691915 0.213186 16 8 0 -1.500236 0.144731 2.044883 17 16 0 -1.926897 0.393601 0.711207 18 1 0 -0.839022 -2.134337 -0.412797 19 1 0 -0.718486 2.776948 -0.457499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455214 0.000000 3 C 2.498082 1.457896 0.000000 4 C 2.847799 2.449630 1.352271 0.000000 5 C 2.449779 2.848324 2.435459 1.450301 0.000000 6 C 1.458951 2.498433 2.827379 2.433494 1.350417 7 C 1.358062 2.424151 3.731494 4.198676 3.690155 8 C 2.470587 1.389120 2.477691 3.709051 4.233530 9 H 3.471889 2.183606 1.089686 2.134149 3.437707 10 H 3.936271 3.450685 2.135083 1.089477 2.182409 11 H 3.451160 3.936896 3.396280 2.182526 1.089634 12 H 2.184441 3.472348 3.917309 3.436108 2.132414 13 H 2.195546 2.859923 4.287868 4.962518 4.612341 14 H 2.822072 2.184415 3.447773 4.607468 4.940104 15 O 3.919622 3.778276 5.012281 6.005038 6.099299 16 O 3.208417 3.249130 4.012223 4.590653 4.571418 17 S 2.780440 2.719070 3.872102 4.724030 4.765358 18 H 2.109693 3.388310 4.569660 4.809424 4.017613 19 H 3.458197 2.167603 2.736469 4.075760 4.884624 6 7 8 9 10 6 C 0.000000 7 C 2.470619 0.000000 8 C 3.776384 2.819835 0.000000 9 H 3.916986 4.596735 2.683524 0.000000 10 H 3.394148 5.286567 4.608268 2.491660 0.000000 11 H 2.133873 4.597027 5.321870 4.307866 2.465746 12 H 1.090032 2.698551 4.645811 5.006857 4.306038 13 H 3.443122 1.084685 2.787663 5.006851 6.046598 14 H 4.252579 2.698693 1.088112 3.696634 5.556660 15 O 5.228993 3.229736 2.920028 5.327990 6.965750 16 O 3.967014 3.131765 3.262602 4.518850 5.437351 17 S 3.968550 2.400000 2.311310 4.343279 5.686835 18 H 2.693396 1.087344 3.868448 5.506733 5.869791 19 H 4.649472 3.884717 1.082987 2.496778 4.800368 11 12 13 14 15 11 H 0.000000 12 H 2.490022 0.000000 13 H 5.554805 3.673319 0.000000 14 H 6.022485 4.962739 2.250926 0.000000 15 O 7.106851 5.687584 2.912345 2.582314 0.000000 16 O 5.416197 4.453931 3.666590 3.703448 2.576197 17 S 5.749099 4.498503 2.568501 2.437806 1.423973 18 H 4.752364 2.489874 1.785627 3.732443 3.752700 19 H 5.947635 5.590891 3.819295 1.795961 3.330259 16 17 18 19 16 O 0.000000 17 S 1.422205 0.000000 18 H 3.416365 2.972765 0.000000 19 H 3.715052 2.916586 4.912967 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 -0.683973 0.716644 -0.638639 2 6 0 -0.612162 -0.735268 -0.571999 3 6 0 -1.735925 -1.451531 0.019259 4 6 0 -2.827915 -0.794107 0.470911 5 6 0 -2.905480 0.651965 0.391964 6 6 0 -1.886983 1.367789 -0.131377 7 6 0 0.417931 1.412961 -1.019797 8 6 0 0.554325 -1.401970 -0.924802 9 1 0 -1.662737 -2.537399 0.073565 10 1 0 -3.672896 -1.324708 0.908438 11 1 0 -3.809685 1.132993 0.763890 12 1 0 -1.933516 2.454505 -0.202446 13 1 0 1.103979 1.177956 -1.826427 14 1 0 1.214757 -1.067835 -1.722406 15 8 0 3.107137 -0.179961 -0.206187 16 8 0 1.455743 0.291734 1.714019 17 16 0 1.820454 0.040972 0.362438 18 1 0 0.496710 2.461827 -0.744131 19 1 0 0.714171 -2.445972 -0.685281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0251495 0.7007997 0.6501368 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 337.8529116317 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998710 0.050202 -0.003315 -0.006928 Ang= 5.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.697079784015E-02 A.U. after 18 cycles NFock= 17 Conv=0.32D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014487650 0.013381832 -0.000656176 2 6 -0.001742622 0.012374216 -0.007486300 3 6 -0.005146539 0.000887997 0.000341668 4 6 0.002915571 -0.003287621 0.001701426 5 6 0.004597710 0.004300241 0.001255398 6 6 -0.006352727 -0.002296078 0.001545702 7 6 -0.018645245 -0.016036276 0.000291379 8 6 0.009206064 -0.009721950 0.004970349 9 1 -0.000069642 0.000101005 -0.000254106 10 1 0.000299491 -0.000202852 -0.000305381 11 1 0.000294157 0.000230025 -0.000149067 12 1 -0.000477783 -0.000017672 -0.000034735 13 1 0.000672288 0.004748094 0.003241089 14 1 0.000952867 0.001054846 -0.001069253 15 8 -0.002562783 -0.001911306 0.001325626 16 8 -0.000586597 0.001896210 0.001331377 17 16 0.002191866 -0.002828805 -0.004633975 18 1 -0.001106037 -0.002026508 -0.002277845 19 1 0.001072312 -0.000645397 0.000862824 ------------------------------------------------------------------- Cartesian Forces: Max 0.018645245 RMS 0.005382631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019215499 RMS 0.002693818 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03820 0.00328 0.00574 0.00874 0.01143 Eigenvalues --- 0.01233 0.01478 0.01829 0.02080 0.02109 Eigenvalues --- 0.02511 0.02706 0.02721 0.03051 0.03095 Eigenvalues --- 0.03272 0.03821 0.04232 0.04656 0.05020 Eigenvalues --- 0.05288 0.05594 0.06779 0.10182 0.10542 Eigenvalues --- 0.10924 0.10989 0.11390 0.11723 0.15011 Eigenvalues --- 0.15405 0.16376 0.23859 0.23912 0.25238 Eigenvalues --- 0.25691 0.26278 0.26429 0.27638 0.28096 Eigenvalues --- 0.31410 0.36163 0.42882 0.45069 0.47856 Eigenvalues --- 0.49533 0.51683 0.54047 0.57662 0.72923 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D19 D22 A28 D12 1 0.76547 0.28283 0.26744 -0.18590 -0.15327 D9 D13 D10 A31 D54 1 -0.15199 -0.12696 -0.12567 -0.12218 -0.09424 RFO step: Lambda0=4.565295692D-06 Lambda=-4.64595891D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03621739 RMS(Int)= 0.00147025 Iteration 2 RMS(Cart)= 0.00147247 RMS(Int)= 0.00035168 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00035167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035167 Iteration 1 RMS(Cart)= 0.00003644 RMS(Int)= 0.00000903 Iteration 2 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000944 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74996 0.00074 0.00000 0.00487 0.00514 2.75509 R2 2.75702 -0.00098 0.00000 -0.00686 -0.00680 2.75022 R3 2.56636 0.01922 0.00000 0.04514 0.04534 2.61170 R4 2.75502 -0.00151 0.00000 -0.00823 -0.00818 2.74684 R5 2.62506 -0.01130 0.00000 -0.02414 -0.02419 2.60087 R6 2.55542 0.00388 0.00000 0.00976 0.00969 2.56511 R7 2.05921 0.00009 0.00000 -0.00022 -0.00022 2.05899 R8 2.74067 -0.00172 0.00000 -0.00838 -0.00849 2.73218 R9 2.05881 0.00005 0.00000 -0.00001 -0.00001 2.05880 R10 2.55192 0.00571 0.00000 0.01343 0.01339 2.56531 R11 2.05911 0.00008 0.00000 -0.00026 -0.00026 2.05885 R12 2.05986 0.00003 0.00000 -0.00060 -0.00060 2.05926 R13 2.04976 -0.00158 0.00000 -0.00403 -0.00403 2.04573 R14 4.53534 -0.00339 0.00000 0.00000 0.00000 4.53534 R15 2.05478 0.00143 0.00000 -0.00428 -0.00428 2.05050 R16 2.05623 -0.00019 0.00000 0.00111 0.00111 2.05735 R17 4.36774 0.00299 0.00000 0.02036 0.02051 4.38826 R18 2.04655 -0.00053 0.00000 0.00239 0.00239 2.04894 R19 2.69092 0.00148 0.00000 0.00425 0.00425 2.69517 R20 2.68758 0.00074 0.00000 0.00366 0.00366 2.69124 A1 2.06016 -0.00002 0.00000 -0.00192 -0.00217 2.05800 A2 2.07645 0.00091 0.00000 0.02003 0.02012 2.09657 A3 2.13861 -0.00102 0.00000 -0.02217 -0.02251 2.11610 A4 2.06090 0.00085 0.00000 0.00367 0.00358 2.06448 A5 2.10443 -0.00175 0.00000 -0.02631 -0.02629 2.07814 A6 2.11120 0.00075 0.00000 0.01793 0.01715 2.12835 A7 2.11654 0.00012 0.00000 -0.00103 -0.00096 2.11557 A8 2.04656 -0.00023 0.00000 0.00092 0.00087 2.04743 A9 2.12005 0.00011 0.00000 0.00005 0.00001 2.12006 A10 2.10569 -0.00042 0.00000 -0.00101 -0.00111 2.10458 A11 2.12194 0.00048 0.00000 -0.00077 -0.00072 2.12122 A12 2.05554 -0.00007 0.00000 0.00178 0.00183 2.05738 A13 2.10516 -0.00030 0.00000 0.00037 0.00031 2.10547 A14 2.05553 -0.00016 0.00000 0.00142 0.00144 2.05697 A15 2.12249 0.00046 0.00000 -0.00177 -0.00175 2.12074 A16 2.11772 -0.00025 0.00000 -0.00037 -0.00027 2.11746 A17 2.04596 -0.00035 0.00000 0.00113 0.00107 2.04703 A18 2.11945 0.00060 0.00000 -0.00082 -0.00088 2.11856 A19 2.22789 -0.00348 0.00000 -0.04552 -0.04609 2.18179 A20 1.59021 -0.00229 0.00000 -0.00346 -0.00397 1.58623 A21 2.07398 0.00334 0.00000 0.02732 0.02677 2.10075 A22 1.50557 -0.00127 0.00000 -0.05435 -0.05558 1.44999 A23 1.93018 0.00062 0.00000 0.02126 0.02221 1.95239 A24 1.94237 0.00154 0.00000 0.04070 0.04034 1.98271 A25 2.15132 0.00175 0.00000 0.01567 0.01484 2.16617 A26 1.58972 0.00429 0.00000 0.02714 0.02677 1.61650 A27 2.12992 -0.00299 0.00000 -0.01363 -0.01350 2.11641 A28 1.45458 -0.00128 0.00000 0.03054 0.03057 1.48515 A29 1.94825 0.00061 0.00000 -0.01285 -0.01271 1.93555 A30 1.97991 -0.00092 0.00000 -0.02342 -0.02359 1.95632 A31 1.28284 0.00076 0.00000 -0.00335 -0.00303 1.27982 A32 1.96791 -0.00156 0.00000 -0.03759 -0.03755 1.93036 A33 1.87201 0.00221 0.00000 0.05845 0.05928 1.93129 A34 1.74744 0.00304 0.00000 0.06542 0.06599 1.81343 A35 2.09309 -0.00232 0.00000 -0.05442 -0.05410 2.03899 A36 2.26343 -0.00137 0.00000 -0.02478 -0.02482 2.23861 D1 -0.01873 -0.00051 0.00000 -0.00099 -0.00072 -0.01945 D2 -3.03777 0.00075 0.00000 0.04081 0.04074 -2.99702 D3 2.99104 -0.00162 0.00000 -0.03615 -0.03613 2.95491 D4 -0.02799 -0.00036 0.00000 0.00565 0.00533 -0.02266 D5 0.00548 -0.00034 0.00000 -0.01936 -0.01954 -0.01405 D6 -3.12486 -0.00019 0.00000 -0.01318 -0.01309 -3.13795 D7 -2.99930 0.00065 0.00000 0.01367 0.01285 -2.98645 D8 0.15355 0.00080 0.00000 0.01985 0.01929 0.17284 D9 0.74500 -0.00261 0.00000 -0.06934 -0.06874 0.67625 D10 -0.75839 0.00065 0.00000 0.00052 0.00061 -0.75778 D11 -2.76839 -0.00068 0.00000 -0.05283 -0.05301 -2.82140 D12 -2.53463 -0.00368 0.00000 -0.10435 -0.10360 -2.63824 D13 2.24516 -0.00042 0.00000 -0.03449 -0.03425 2.21091 D14 0.23517 -0.00175 0.00000 -0.08784 -0.08787 0.14729 D15 0.02219 0.00097 0.00000 0.01913 0.01899 0.04118 D16 -3.12874 0.00045 0.00000 0.01156 0.01167 -3.11706 D17 3.04073 -0.00048 0.00000 -0.02610 -0.02695 3.01378 D18 -0.11020 -0.00099 0.00000 -0.03366 -0.03426 -0.14446 D19 -0.61265 -0.00276 0.00000 -0.06530 -0.06531 -0.67797 D20 0.83152 -0.00158 0.00000 -0.01186 -0.01121 0.82032 D21 2.90432 -0.00071 0.00000 -0.02611 -0.02602 2.87830 D22 2.65506 -0.00147 0.00000 -0.02115 -0.02116 2.63390 D23 -2.18395 -0.00028 0.00000 0.03229 0.03295 -2.15100 D24 -0.11115 0.00059 0.00000 0.01804 0.01814 -0.09302 D25 -0.01160 -0.00057 0.00000 -0.01750 -0.01754 -0.02914 D26 3.13544 -0.00065 0.00000 -0.01793 -0.01782 3.11761 D27 3.13972 -0.00003 0.00000 -0.00962 -0.00993 3.12980 D28 0.00357 -0.00012 0.00000 -0.01005 -0.01021 -0.00664 D29 -0.00262 -0.00031 0.00000 -0.00331 -0.00313 -0.00575 D30 3.13494 0.00005 0.00000 0.00353 0.00357 3.13851 D31 3.13373 -0.00023 0.00000 -0.00290 -0.00286 3.13087 D32 -0.01189 0.00013 0.00000 0.00393 0.00384 -0.00806 D33 0.00553 0.00076 0.00000 0.02191 0.02187 0.02740 D34 3.13540 0.00060 0.00000 0.01548 0.01518 -3.13261 D35 -3.13187 0.00039 0.00000 0.01480 0.01491 -3.11695 D36 -0.00200 0.00023 0.00000 0.00837 0.00822 0.00622 D37 0.89086 -0.00477 0.00000 -0.02204 -0.02183 0.86903 D38 2.53624 -0.00066 0.00000 0.05965 0.05958 2.59582 D39 -1.14985 -0.00208 0.00000 0.04659 0.04686 -1.10299 D40 -1.33722 -0.00147 0.00000 0.02195 0.02152 -1.31570 D41 0.30817 0.00265 0.00000 0.10365 0.10292 0.41109 D42 2.90526 0.00123 0.00000 0.09059 0.09020 2.99546 D43 3.01460 -0.00176 0.00000 0.01724 0.01774 3.03234 D44 -1.62320 0.00236 0.00000 0.09893 0.09915 -1.52406 D45 0.97389 0.00094 0.00000 0.08587 0.08643 1.06032 D46 -0.87643 -0.00347 0.00000 -0.00992 -0.01011 -0.88653 D47 -2.81214 -0.00114 0.00000 0.04593 0.04564 -2.76649 D48 0.88199 -0.00005 0.00000 0.06714 0.06651 0.94850 D49 1.27683 -0.00219 0.00000 0.00076 0.00127 1.27810 D50 -0.65888 0.00014 0.00000 0.05662 0.05701 -0.60187 D51 3.03525 0.00124 0.00000 0.07782 0.07788 3.11313 D52 -3.07391 -0.00210 0.00000 -0.00137 -0.00117 -3.07507 D53 1.27357 0.00023 0.00000 0.05449 0.05458 1.32815 D54 -1.31549 0.00133 0.00000 0.07569 0.07545 -1.24004 Item Value Threshold Converged? Maximum Force 0.019249 0.000450 NO RMS Force 0.002684 0.000300 NO Maximum Displacement 0.227064 0.001800 NO RMS Displacement 0.036322 0.001200 NO Predicted change in Energy=-2.642025D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467793 -0.461116 -0.440212 2 6 0 0.512228 0.995707 -0.404742 3 6 0 1.704724 1.635752 0.125495 4 6 0 2.772952 0.904623 0.533985 5 6 0 2.737742 -0.539926 0.484998 6 6 0 1.633864 -1.190125 0.036103 7 6 0 -0.717535 -1.112184 -0.725131 8 6 0 -0.632522 1.706642 -0.684704 9 1 0 1.711504 2.724535 0.166341 10 1 0 3.677769 1.379649 0.911616 11 1 0 3.620849 -1.082356 0.821002 12 1 0 1.590983 -2.278455 0.001759 13 1 0 -1.445148 -0.785494 -1.457099 14 1 0 -1.349816 1.430082 -1.455595 15 8 0 -3.255997 0.571758 0.235853 16 8 0 -1.484842 0.245425 2.061909 17 16 0 -1.926310 0.379803 0.714604 18 1 0 -0.843305 -2.159271 -0.469815 19 1 0 -0.715129 2.759535 -0.439349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457931 0.000000 3 C 2.499376 1.453567 0.000000 4 C 2.850975 2.449567 1.357397 0.000000 5 C 2.452527 2.846527 2.435148 1.445808 0.000000 6 C 1.455353 2.496052 2.828179 2.435853 1.357502 7 C 1.382053 2.461334 3.760592 4.223314 3.705513 8 C 2.443285 1.376321 2.474705 3.704820 4.215915 9 H 3.473197 2.180194 1.089570 2.138671 3.436773 10 H 3.939518 3.449763 2.139272 1.089472 2.179547 11 H 3.452298 3.935011 3.397554 2.179310 1.089499 12 H 2.181654 3.471180 3.917814 3.436903 2.138003 13 H 2.190576 2.848061 4.276533 4.961177 4.618290 14 H 2.812709 2.181784 3.445629 4.607793 4.935074 15 O 3.923073 3.845726 5.074742 6.045486 6.101050 16 O 3.251553 3.261223 3.981964 4.571422 4.575329 17 S 2.787916 2.752952 3.887013 4.731927 4.759412 18 H 2.145597 3.434470 4.609669 4.844830 4.044483 19 H 3.431020 2.149115 2.727201 4.068758 4.864481 6 7 8 9 10 6 C 0.000000 7 C 2.472778 0.000000 8 C 3.747976 2.820397 0.000000 9 H 3.917596 4.627674 2.693481 0.000000 10 H 3.398207 5.311014 4.608011 2.496067 0.000000 11 H 2.139109 4.605756 5.304415 4.308897 2.464329 12 H 1.089715 2.686598 4.614780 5.007147 4.308624 13 H 3.445823 1.082554 2.732709 4.992025 6.045075 14 H 4.241815 2.719645 1.088701 3.698374 5.557234 15 O 5.201430 3.194204 3.003000 5.414365 7.013306 16 O 3.986355 3.193659 3.225754 4.467191 5.409454 17 S 3.949669 2.400000 2.322166 4.362575 5.695983 18 H 2.707686 1.085078 3.877613 5.548271 5.905288 19 H 4.619918 3.882253 1.084255 2.501327 4.798620 11 12 13 14 15 11 H 0.000000 12 H 2.494427 0.000000 13 H 5.562570 3.684465 0.000000 14 H 6.016872 4.952315 2.217626 0.000000 15 O 7.097147 5.627763 2.826198 2.689097 0.000000 16 O 5.419495 4.480501 3.667123 3.714092 2.564754 17 S 5.737613 4.466076 2.511121 2.478950 1.426224 18 H 4.770181 2.482407 1.795607 3.756563 3.711814 19 H 5.928686 5.558244 3.759784 1.789701 3.420274 16 17 18 19 16 O 0.000000 17 S 1.424143 0.000000 18 H 3.550178 3.003772 0.000000 19 H 3.628980 2.908899 4.920570 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 -0.681840 0.737108 -0.629237 2 6 0 -0.642051 -0.720276 -0.625476 3 6 0 -1.762471 -1.438419 -0.040852 4 6 0 -2.843512 -0.778337 0.447173 5 6 0 -2.892620 0.666536 0.430179 6 6 0 -1.856176 1.388079 -0.067789 7 6 0 0.445628 1.460906 -0.968357 8 6 0 0.521874 -1.358382 -0.989283 9 1 0 -1.705530 -2.526389 -0.025296 10 1 0 -3.695729 -1.312144 0.866370 11 1 0 -3.782935 1.150380 0.830481 12 1 0 -1.876721 2.477543 -0.079001 13 1 0 1.144939 1.191418 -1.749551 14 1 0 1.174626 -1.025554 -1.794523 15 8 0 3.128158 -0.093156 -0.199033 16 8 0 1.454940 0.093918 1.735730 17 16 0 1.821116 0.012295 0.361890 18 1 0 0.527497 2.508148 -0.696369 19 1 0 0.678228 -2.409499 -0.774074 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0179617 0.6966933 0.6492777 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 337.4683543765 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999649 -0.026157 -0.000115 0.004251 Ang= -3.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.450868236936E-02 A.U. after 17 cycles NFock= 16 Conv=0.37D-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 -0.004531991 -0.001944688 -0.001623626 2 6 0.000207221 -0.003328253 -0.002130811 3 6 0.000965601 -0.000769485 0.000946959 4 6 -0.000985848 0.000950110 -0.000223530 5 6 -0.001181218 -0.001057922 -0.000721796 6 6 0.001039174 0.000837979 0.001407255 7 6 0.003380160 0.003435202 0.004269748 8 6 -0.002608953 0.002229348 0.000901135 9 1 0.000130802 0.000037853 -0.000142939 10 1 -0.000005952 -0.000000173 -0.000025970 11 1 -0.000036236 -0.000003505 0.000039889 12 1 0.000015734 0.000009605 0.000043342 13 1 0.000102939 0.001401587 0.000433554 14 1 0.000630355 -0.000729533 0.000725565 15 8 -0.000125369 -0.001140993 0.000317257 16 8 0.000098959 0.001003521 -0.000080882 17 16 0.002625551 -0.001565400 -0.004059729 18 1 -0.000000328 0.000406552 -0.000713084 19 1 0.000279398 0.000228196 0.000637661 ------------------------------------------------------------------- Cartesian Forces: Max 0.004531991 RMS 0.001572506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005584390 RMS 0.000795676 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03781 0.00018 0.00544 0.00875 0.01131 Eigenvalues --- 0.01232 0.01308 0.01823 0.02082 0.02146 Eigenvalues --- 0.02527 0.02707 0.02720 0.03051 0.03078 Eigenvalues --- 0.03444 0.03831 0.04434 0.04669 0.05017 Eigenvalues --- 0.05305 0.05632 0.06764 0.10210 0.10633 Eigenvalues --- 0.10923 0.10997 0.11444 0.11752 0.15005 Eigenvalues --- 0.15405 0.16275 0.23870 0.23920 0.25393 Eigenvalues --- 0.25694 0.26278 0.26421 0.27636 0.28096 Eigenvalues --- 0.31802 0.36979 0.43199 0.45070 0.47859 Eigenvalues --- 0.49677 0.51662 0.54084 0.57699 0.73043 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D19 D22 A28 D9 1 0.76320 0.29347 0.27345 -0.19373 -0.14228 D12 D10 D13 A31 D54 1 -0.14170 -0.12173 -0.12116 -0.11910 -0.09073 RFO step: Lambda0=1.214943385D-05 Lambda=-2.90122329D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.862 Iteration 1 RMS(Cart)= 0.08105459 RMS(Int)= 0.00750000 Iteration 2 RMS(Cart)= 0.00764440 RMS(Int)= 0.00082128 Iteration 3 RMS(Cart)= 0.00006559 RMS(Int)= 0.00081896 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00081896 Iteration 1 RMS(Cart)= 0.00002156 RMS(Int)= 0.00000532 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75509 -0.00105 0.00000 -0.00106 -0.00042 2.75467 R2 2.75022 0.00015 0.00000 0.01709 0.01711 2.76733 R3 2.61170 -0.00558 0.00000 -0.06743 -0.06758 2.54413 R4 2.74684 0.00028 0.00000 0.01605 0.01618 2.76303 R5 2.60087 0.00107 0.00000 0.01304 0.01365 2.61452 R6 2.56511 -0.00128 0.00000 -0.01655 -0.01657 2.54854 R7 2.05899 0.00003 0.00000 0.00208 0.00208 2.06106 R8 2.73218 0.00019 0.00000 0.01133 0.01116 2.74334 R9 2.05880 -0.00001 0.00000 0.00015 0.00015 2.05896 R10 2.56531 -0.00162 0.00000 -0.02006 -0.02021 2.54509 R11 2.05885 -0.00002 0.00000 0.00049 0.00049 2.05935 R12 2.05926 -0.00001 0.00000 0.00103 0.00103 2.06030 R13 2.04573 0.00006 0.00000 0.01451 0.01451 2.06024 R14 4.53534 -0.00360 0.00000 0.00000 0.00000 4.53534 R15 2.05050 -0.00056 0.00000 -0.00945 -0.00945 2.04105 R16 2.05735 -0.00074 0.00000 -0.00976 -0.00976 2.04759 R17 4.38826 -0.00177 0.00000 -0.00821 -0.00860 4.37966 R18 2.04894 0.00034 0.00000 -0.00030 -0.00030 2.04865 R19 2.69517 -0.00014 0.00000 -0.00003 -0.00003 2.69514 R20 2.69124 -0.00014 0.00000 0.00093 0.00093 2.69217 A1 2.05800 -0.00006 0.00000 -0.00283 -0.00288 2.05511 A2 2.09657 0.00043 0.00000 -0.00504 -0.00524 2.09133 A3 2.11610 -0.00040 0.00000 0.00142 0.00082 2.11692 A4 2.06448 -0.00015 0.00000 -0.00960 -0.01018 2.05430 A5 2.07814 0.00011 0.00000 0.03155 0.03147 2.10961 A6 2.12835 0.00000 0.00000 -0.03118 -0.03231 2.09604 A7 2.11557 0.00008 0.00000 0.00947 0.00975 2.12532 A8 2.04743 0.00003 0.00000 -0.00667 -0.00681 2.04062 A9 2.12006 -0.00010 0.00000 -0.00283 -0.00298 2.11708 A10 2.10458 -0.00003 0.00000 -0.00154 -0.00155 2.10303 A11 2.12122 0.00001 0.00000 0.00497 0.00497 2.12619 A12 2.05738 0.00002 0.00000 -0.00343 -0.00343 2.05395 A13 2.10547 -0.00001 0.00000 -0.00249 -0.00264 2.10283 A14 2.05697 0.00002 0.00000 -0.00354 -0.00347 2.05350 A15 2.12074 -0.00001 0.00000 0.00601 0.00607 2.12681 A16 2.11746 0.00017 0.00000 0.00700 0.00705 2.12450 A17 2.04703 -0.00006 0.00000 -0.00909 -0.00911 2.03792 A18 2.11856 -0.00012 0.00000 0.00205 0.00202 2.12058 A19 2.18179 0.00001 0.00000 -0.03446 -0.03620 2.14559 A20 1.58623 0.00076 0.00000 -0.00174 -0.00274 1.58349 A21 2.10075 -0.00043 0.00000 0.03744 0.03698 2.13773 A22 1.44999 -0.00079 0.00000 -0.08820 -0.08911 1.36088 A23 1.95239 0.00043 0.00000 0.01014 0.01127 1.96366 A24 1.98271 -0.00006 0.00000 0.03774 0.03694 2.01965 A25 2.16617 -0.00115 0.00000 -0.04324 -0.04333 2.12284 A26 1.61650 -0.00098 0.00000 -0.01447 -0.01555 1.60095 A27 2.11641 0.00090 0.00000 0.00485 0.00470 2.12112 A28 1.48515 -0.00008 0.00000 -0.02966 -0.03033 1.45482 A29 1.93555 0.00043 0.00000 0.04912 0.04917 1.98472 A30 1.95632 0.00038 0.00000 0.00802 0.00852 1.96484 A31 1.27982 0.00032 0.00000 0.00990 0.01047 1.29029 A32 1.93036 0.00008 0.00000 -0.12129 -0.12047 1.80989 A33 1.93129 -0.00015 0.00000 0.11714 0.12153 2.05282 A34 1.81343 0.00029 0.00000 0.11968 0.12351 1.93694 A35 2.03899 -0.00028 0.00000 -0.12330 -0.12172 1.91728 A36 2.23861 -0.00007 0.00000 -0.00510 -0.00509 2.23352 D1 -0.01945 0.00002 0.00000 0.03199 0.03183 0.01238 D2 -2.99702 0.00029 0.00000 0.09646 0.09756 -2.89946 D3 2.95491 -0.00028 0.00000 -0.01054 -0.01076 2.94415 D4 -0.02266 -0.00001 0.00000 0.05393 0.05498 0.03231 D5 -0.01405 -0.00010 0.00000 -0.03263 -0.03257 -0.04662 D6 -3.13795 -0.00009 0.00000 -0.02991 -0.02998 3.11525 D7 -2.98645 0.00012 0.00000 0.01106 0.01129 -2.97515 D8 0.17284 0.00013 0.00000 0.01378 0.01388 0.18672 D9 0.67625 -0.00038 0.00000 -0.13287 -0.13216 0.54410 D10 -0.75778 0.00005 0.00000 -0.02651 -0.02648 -0.78426 D11 -2.82140 -0.00024 0.00000 -0.08327 -0.08348 -2.90488 D12 -2.63824 -0.00065 0.00000 -0.17729 -0.17667 -2.81491 D13 2.21091 -0.00022 0.00000 -0.07092 -0.07099 2.13992 D14 0.14729 -0.00052 0.00000 -0.12768 -0.12800 0.01930 D15 0.04118 0.00006 0.00000 -0.01289 -0.01312 0.02806 D16 -3.11706 -0.00001 0.00000 -0.01513 -0.01548 -3.13254 D17 3.01378 -0.00021 0.00000 -0.07304 -0.07202 2.94176 D18 -0.14446 -0.00028 0.00000 -0.07528 -0.07438 -0.21884 D19 -0.67797 0.00024 0.00000 0.00475 0.00424 -0.67372 D20 0.82032 -0.00052 0.00000 -0.04071 -0.04091 0.77941 D21 2.87830 -0.00041 0.00000 -0.03934 -0.03978 2.83852 D22 2.63390 0.00053 0.00000 0.06927 0.06918 2.70308 D23 -2.15100 -0.00023 0.00000 0.02381 0.02403 -2.12697 D24 -0.09302 -0.00012 0.00000 0.02518 0.02515 -0.06786 D25 -0.02914 -0.00006 0.00000 -0.00726 -0.00702 -0.03616 D26 3.11761 -0.00005 0.00000 -0.00601 -0.00598 3.11164 D27 3.12980 0.00002 0.00000 -0.00490 -0.00453 3.12526 D28 -0.00664 0.00003 0.00000 -0.00365 -0.00349 -0.01012 D29 -0.00575 -0.00003 0.00000 0.00729 0.00723 0.00149 D30 3.13851 0.00006 0.00000 0.01472 0.01459 -3.13008 D31 3.13087 -0.00004 0.00000 0.00611 0.00626 3.13713 D32 -0.00806 0.00005 0.00000 0.01355 0.01362 0.00556 D33 0.02740 0.00011 0.00000 0.01327 0.01314 0.04055 D34 -3.13261 0.00010 0.00000 0.01033 0.01033 -3.12228 D35 -3.11695 0.00002 0.00000 0.00554 0.00545 -3.11150 D36 0.00622 0.00000 0.00000 0.00260 0.00263 0.00885 D37 0.86903 0.00034 0.00000 0.01181 0.01205 0.88108 D38 2.59582 0.00074 0.00000 0.17585 0.17469 2.77051 D39 -1.10299 0.00053 0.00000 0.16172 0.16254 -0.94045 D40 -1.31570 0.00038 0.00000 0.04047 0.03979 -1.27592 D41 0.41109 0.00078 0.00000 0.20452 0.20242 0.61351 D42 2.99546 0.00056 0.00000 0.19039 0.19028 -3.09745 D43 3.03234 0.00025 0.00000 0.06518 0.06587 3.09821 D44 -1.52406 0.00065 0.00000 0.22922 0.22850 -1.29555 D45 1.06032 0.00043 0.00000 0.21509 0.21636 1.27668 D46 -0.88653 0.00110 0.00000 0.03779 0.03745 -0.84908 D47 -2.76649 0.00102 0.00000 0.19250 0.19253 -2.57396 D48 0.94850 0.00111 0.00000 0.19639 0.19445 1.14296 D49 1.27810 0.00001 0.00000 -0.00447 -0.00401 1.27408 D50 -0.60187 -0.00006 0.00000 0.15023 0.15107 -0.45080 D51 3.11313 0.00003 0.00000 0.15413 0.15299 -3.01707 D52 -3.07507 0.00047 0.00000 0.03720 0.03750 -3.03757 D53 1.32815 0.00040 0.00000 0.19191 0.19258 1.52073 D54 -1.24004 0.00048 0.00000 0.19580 0.19450 -1.04554 Item Value Threshold Converged? Maximum Force 0.005547 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.558869 0.001800 NO RMS Displacement 0.082296 0.001200 NO Predicted change in Energy=-2.313378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.464107 -0.469138 -0.484803 2 6 0 0.507656 0.987597 -0.454096 3 6 0 1.705343 1.620362 0.096341 4 6 0 2.754619 0.894717 0.533676 5 6 0 2.707440 -0.556059 0.511437 6 6 0 1.615707 -1.197170 0.052110 7 6 0 -0.692535 -1.098681 -0.764731 8 6 0 -0.634943 1.736743 -0.671921 9 1 0 1.720726 2.710640 0.121155 10 1 0 3.658482 1.365930 0.918533 11 1 0 3.576678 -1.096232 0.885884 12 1 0 1.555422 -2.285737 0.044443 13 1 0 -1.452322 -0.677402 -1.423409 14 1 0 -1.372121 1.446869 -1.411243 15 8 0 -3.234055 0.276017 0.267823 16 8 0 -1.411591 0.475460 2.057439 17 16 0 -1.883644 0.365336 0.717805 18 1 0 -0.833903 -2.155648 -0.593268 19 1 0 -0.691261 2.780980 -0.386156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457710 0.000000 3 C 2.498881 1.462131 0.000000 4 C 2.853742 2.456250 1.348630 0.000000 5 C 2.456133 2.855552 2.431730 1.451713 0.000000 6 C 1.464407 2.501446 2.819305 2.430025 1.346806 7 C 1.346293 2.426831 3.726186 4.188361 3.671903 8 C 2.471606 1.383546 2.465910 3.694808 4.222416 9 H 3.472357 2.184337 1.090669 2.129949 3.434712 10 H 3.942189 3.457593 2.134359 1.089552 2.182716 11 H 3.458342 3.944210 3.391925 2.182593 1.089759 12 H 2.184285 3.472906 3.909320 3.434052 2.130028 13 H 2.144075 2.748328 4.190491 4.898989 4.589333 14 H 2.810891 2.158847 3.431281 4.595385 4.934697 15 O 3.846830 3.876585 5.121945 6.026415 6.004420 16 O 3.297500 3.202124 3.856421 4.455888 4.518912 17 S 2.766685 2.734753 3.852549 4.672005 4.687174 18 H 2.130942 3.420401 4.602346 4.842750 4.039823 19 H 3.450779 2.158295 2.706205 4.034621 4.846924 6 7 8 9 10 6 C 0.000000 7 C 2.450492 0.000000 8 C 3.767956 2.837527 0.000000 9 H 3.909831 4.595601 2.669574 0.000000 10 H 3.390148 5.276271 4.593533 2.489770 0.000000 11 H 2.133255 4.577196 5.309450 4.303678 2.463737 12 H 1.090262 2.667803 4.635863 4.999700 4.303670 13 H 3.443853 1.090234 2.657243 4.892111 5.981657 14 H 4.249642 2.712865 1.083538 3.675740 5.544490 15 O 5.073165 3.068433 3.126054 5.522567 7.008451 16 O 3.997945 3.310530 3.105386 4.307741 5.272160 17 S 3.889734 2.400000 2.317617 4.341419 5.635302 18 H 2.708465 1.080076 3.898266 5.542318 5.904962 19 H 4.619509 3.898088 1.084097 2.465764 4.756558 11 12 13 14 15 11 H 0.000000 12 H 2.491671 0.000000 13 H 5.549694 3.713200 0.000000 14 H 6.019532 4.962044 2.125819 0.000000 15 O 6.975038 5.436135 2.635117 2.767120 0.000000 16 O 5.359625 4.525431 3.667023 3.602353 2.562007 17 S 5.655046 4.394175 2.420360 2.442174 1.426209 18 H 4.771110 2.476383 1.804657 3.733215 3.523521 19 H 5.904758 5.559193 3.689921 1.815000 3.628819 16 17 18 19 16 O 0.000000 17 S 1.424634 0.000000 18 H 3.779246 3.029229 0.000000 19 H 3.435908 2.911331 4.943030 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 -0.656848 0.803984 -0.603842 2 6 0 -0.640346 -0.648095 -0.730775 3 6 0 -1.776384 -1.390879 -0.187159 4 6 0 -2.825397 -0.765559 0.384984 5 6 0 -2.837528 0.679862 0.519465 6 6 0 -1.801991 1.416272 0.073092 7 6 0 0.454735 1.512670 -0.877069 8 6 0 0.515952 -1.315977 -1.092861 9 1 0 -1.746757 -2.477073 -0.281303 10 1 0 -3.684833 -1.316568 0.765619 11 1 0 -3.703384 1.136038 0.998809 12 1 0 -1.785729 2.501003 0.181560 13 1 0 1.189503 1.199990 -1.619334 14 1 0 1.194941 -0.914765 -1.835866 15 8 0 3.106813 0.154088 -0.144934 16 8 0 1.405277 -0.320053 1.710826 17 16 0 1.790712 -0.045251 0.367136 18 1 0 0.563957 2.550559 -0.598821 19 1 0 0.631031 -2.381110 -0.926985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9970588 0.7110385 0.6615181 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 338.4215621794 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998560 -0.053466 0.001933 0.003929 Ang= -6.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612390851398E-02 A.U. after 18 cycles NFock= 17 Conv=0.52D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022887203 0.009757622 0.008861580 2 6 -0.000876581 0.012613872 0.005279624 3 6 -0.004973426 0.003251320 -0.003945644 4 6 0.004656288 -0.003973751 0.001529943 5 6 0.005680259 0.004281349 0.002684459 6 6 -0.004786559 -0.003567861 -0.004986201 7 6 -0.022954158 -0.009371218 -0.009309018 8 6 0.008673624 -0.008589815 -0.002080544 9 1 -0.000263480 0.000011276 -0.000079623 10 1 0.000030085 -0.000059311 0.000289395 11 1 0.000043964 0.000061617 0.000299206 12 1 -0.000127837 -0.000151522 -0.000249605 13 1 -0.000459952 -0.004203980 -0.002502968 14 1 -0.002375089 0.002706357 -0.002227457 15 8 -0.000217042 0.001249993 -0.000884029 16 8 0.000533704 -0.000782609 0.000166131 17 16 -0.004247741 -0.000445866 0.007270495 18 1 -0.001323521 -0.001890747 0.000704785 19 1 0.000100261 -0.000896726 -0.000820528 ------------------------------------------------------------------- Cartesian Forces: Max 0.022954158 RMS 0.006030899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027214226 RMS 0.003175588 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03978 0.00241 0.00580 0.00838 0.01139 Eigenvalues --- 0.01232 0.01528 0.01705 0.01998 0.02151 Eigenvalues --- 0.02524 0.02705 0.02719 0.03050 0.03163 Eigenvalues --- 0.03442 0.03832 0.04534 0.04971 0.04998 Eigenvalues --- 0.05353 0.05699 0.06758 0.10183 0.10559 Eigenvalues --- 0.10892 0.10969 0.11393 0.11802 0.14985 Eigenvalues --- 0.15416 0.16083 0.23867 0.23937 0.25598 Eigenvalues --- 0.25699 0.26278 0.26409 0.27635 0.28095 Eigenvalues --- 0.32138 0.39563 0.43946 0.45072 0.47861 Eigenvalues --- 0.50080 0.51639 0.54403 0.57850 0.73129 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D19 D22 A28 D12 1 0.77016 0.29853 0.28135 -0.20732 -0.14155 D13 D9 D10 A31 D50 1 -0.13166 -0.12774 -0.11785 -0.11722 0.09762 RFO step: Lambda0=8.921789554D-05 Lambda=-4.18297257D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02676261 RMS(Int)= 0.00083161 Iteration 2 RMS(Cart)= 0.00079836 RMS(Int)= 0.00025927 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00025927 Iteration 1 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75467 0.00307 0.00000 0.00369 0.00372 2.75839 R2 2.76733 -0.00033 0.00000 -0.01640 -0.01640 2.75093 R3 2.54413 0.02721 0.00000 0.06594 0.06578 2.60990 R4 2.76303 -0.00123 0.00000 -0.01333 -0.01330 2.74972 R5 2.61452 -0.00525 0.00000 -0.00941 -0.00925 2.60527 R6 2.54854 0.00621 0.00000 0.01758 0.01758 2.56612 R7 2.06106 0.00001 0.00000 -0.00115 -0.00115 2.05992 R8 2.74334 -0.00059 0.00000 -0.00926 -0.00929 2.73405 R9 2.05896 0.00010 0.00000 -0.00029 -0.00029 2.05866 R10 2.54509 0.00732 0.00000 0.02057 0.02053 2.56563 R11 2.05935 0.00011 0.00000 -0.00065 -0.00065 2.05869 R12 2.06030 0.00016 0.00000 -0.00069 -0.00069 2.05960 R13 2.06024 0.00021 0.00000 -0.00771 -0.00771 2.05253 R14 4.53534 0.00395 0.00000 0.00000 0.00000 4.53534 R15 2.04105 0.00214 0.00000 0.00524 0.00524 2.04628 R16 2.04759 0.00241 0.00000 0.00449 0.00449 2.05208 R17 4.37966 0.00535 0.00000 0.00848 0.00844 4.38810 R18 2.04865 -0.00109 0.00000 0.00186 0.00186 2.05051 R19 2.69514 0.00041 0.00000 -0.00305 -0.00305 2.69209 R20 2.69217 0.00027 0.00000 -0.00093 -0.00093 2.69124 A1 2.05511 0.00067 0.00000 0.00576 0.00585 2.06096 A2 2.09133 -0.00259 0.00000 -0.01065 -0.01080 2.08053 A3 2.11692 0.00205 0.00000 0.00632 0.00637 2.12328 A4 2.05430 0.00062 0.00000 0.00478 0.00462 2.05892 A5 2.10961 -0.00085 0.00000 -0.01988 -0.01992 2.08969 A6 2.09604 0.00032 0.00000 0.02118 0.02098 2.11702 A7 2.12532 -0.00017 0.00000 -0.00586 -0.00585 2.11947 A8 2.04062 -0.00019 0.00000 0.00483 0.00482 2.04545 A9 2.11708 0.00037 0.00000 0.00108 0.00107 2.11815 A10 2.10303 -0.00007 0.00000 0.00134 0.00130 2.10433 A11 2.12619 0.00015 0.00000 -0.00377 -0.00375 2.12243 A12 2.05395 -0.00008 0.00000 0.00244 0.00246 2.05641 A13 2.10283 -0.00029 0.00000 0.00121 0.00113 2.10396 A14 2.05350 0.00001 0.00000 0.00290 0.00293 2.05643 A15 2.12681 0.00028 0.00000 -0.00408 -0.00404 2.12277 A16 2.12450 -0.00073 0.00000 -0.00623 -0.00628 2.11822 A17 2.03792 0.00015 0.00000 0.00683 0.00685 2.04477 A18 2.12058 0.00058 0.00000 -0.00052 -0.00050 2.12008 A19 2.14559 0.00012 0.00000 0.02233 0.02108 2.16667 A20 1.58349 -0.00258 0.00000 0.00015 -0.00013 1.58336 A21 2.13773 0.00170 0.00000 -0.01734 -0.01773 2.12000 A22 1.36088 0.00316 0.00000 0.08015 0.07978 1.44066 A23 1.96366 -0.00201 0.00000 -0.01581 -0.01508 1.94858 A24 2.01965 0.00026 0.00000 -0.03081 -0.03133 1.98832 A25 2.12284 0.00448 0.00000 0.04409 0.04404 2.16688 A26 1.60095 0.00393 0.00000 0.01264 0.01225 1.61320 A27 2.12112 -0.00408 0.00000 -0.02369 -0.02374 2.09737 A28 1.45482 -0.00061 0.00000 0.01964 0.01921 1.47403 A29 1.98472 -0.00093 0.00000 -0.02358 -0.02346 1.96126 A30 1.96484 -0.00073 0.00000 -0.01157 -0.01161 1.95323 A31 1.29029 0.00015 0.00000 -0.01190 -0.01206 1.27822 A32 1.80989 -0.00172 0.00000 0.04048 0.04036 1.85024 A33 2.05282 0.00146 0.00000 -0.04763 -0.04757 2.00525 A34 1.93694 0.00014 0.00000 0.00190 0.00217 1.93911 A35 1.91728 -0.00082 0.00000 -0.01048 -0.01127 1.90601 A36 2.23352 0.00060 0.00000 0.01438 0.01467 2.24819 D1 0.01238 -0.00019 0.00000 0.00396 0.00396 0.01633 D2 -2.89946 -0.00066 0.00000 -0.02855 -0.02822 -2.92768 D3 2.94415 0.00073 0.00000 0.01221 0.01223 2.95638 D4 0.03231 0.00026 0.00000 -0.02030 -0.01994 0.01237 D5 -0.04662 0.00047 0.00000 0.01278 0.01288 -0.03374 D6 3.11525 0.00021 0.00000 0.00869 0.00873 3.12398 D7 -2.97515 0.00013 0.00000 0.00654 0.00656 -2.96859 D8 0.18672 -0.00013 0.00000 0.00245 0.00241 0.18913 D9 0.54410 0.00145 0.00000 0.09295 0.09324 0.63734 D10 -0.78426 -0.00061 0.00000 -0.00008 -0.00036 -0.78462 D11 -2.90488 0.00032 0.00000 0.04543 0.04523 -2.85965 D12 -2.81491 0.00220 0.00000 0.10133 0.10165 -2.71326 D13 2.13992 0.00015 0.00000 0.00830 0.00805 2.14797 D14 0.01930 0.00108 0.00000 0.05381 0.05364 0.07294 D15 0.02806 -0.00012 0.00000 -0.01888 -0.01895 0.00911 D16 -3.13254 0.00001 0.00000 -0.01604 -0.01616 3.13448 D17 2.94176 0.00019 0.00000 0.00776 0.00811 2.94986 D18 -0.21884 0.00031 0.00000 0.01060 0.01090 -0.20794 D19 -0.67372 -0.00148 0.00000 -0.00511 -0.00534 -0.67907 D20 0.77941 0.00004 0.00000 0.02389 0.02414 0.80355 D21 2.83852 0.00046 0.00000 0.01015 0.01012 2.84864 D22 2.70308 -0.00200 0.00000 -0.03608 -0.03624 2.66684 D23 -2.12697 -0.00048 0.00000 -0.00708 -0.00676 -2.13373 D24 -0.06786 -0.00006 0.00000 -0.02083 -0.02077 -0.08864 D25 -0.03616 0.00023 0.00000 0.01752 0.01759 -0.01858 D26 3.11164 0.00027 0.00000 0.01596 0.01596 3.12760 D27 3.12526 0.00011 0.00000 0.01452 0.01464 3.13991 D28 -0.01012 0.00014 0.00000 0.01296 0.01302 0.00290 D29 0.00149 0.00003 0.00000 -0.00016 -0.00019 0.00130 D30 -3.13008 0.00000 0.00000 -0.00355 -0.00360 -3.13368 D31 3.13713 0.00000 0.00000 0.00131 0.00135 3.13848 D32 0.00556 -0.00003 0.00000 -0.00208 -0.00206 0.00350 D33 0.04055 -0.00041 0.00000 -0.01517 -0.01521 0.02533 D34 -3.12228 -0.00014 0.00000 -0.01080 -0.01080 -3.13309 D35 -3.11150 -0.00038 0.00000 -0.01159 -0.01163 -3.12313 D36 0.00885 -0.00011 0.00000 -0.00723 -0.00722 0.00163 D37 0.88108 -0.00162 0.00000 0.00620 0.00634 0.88742 D38 2.77051 -0.00107 0.00000 -0.00274 -0.00261 2.76790 D39 -0.94045 -0.00052 0.00000 0.01592 0.01575 -0.92470 D40 -1.27592 -0.00199 0.00000 -0.00664 -0.00719 -1.28311 D41 0.61351 -0.00143 0.00000 -0.01559 -0.01613 0.59737 D42 -3.09745 -0.00088 0.00000 0.00307 0.00222 -3.09523 D43 3.09821 -0.00112 0.00000 -0.02573 -0.02533 3.07287 D44 -1.29555 -0.00056 0.00000 -0.03467 -0.03427 -1.32983 D45 1.27668 -0.00002 0.00000 -0.01601 -0.01592 1.26076 D46 -0.84908 -0.00504 0.00000 -0.03260 -0.03306 -0.88214 D47 -2.57396 -0.00317 0.00000 -0.07243 -0.07271 -2.64667 D48 1.14296 -0.00330 0.00000 -0.08532 -0.08542 1.05754 D49 1.27408 -0.00097 0.00000 0.00961 0.00948 1.28356 D50 -0.45080 0.00090 0.00000 -0.03022 -0.03017 -0.48097 D51 -3.01707 0.00077 0.00000 -0.04311 -0.04287 -3.05994 D52 -3.03757 -0.00226 0.00000 -0.00863 -0.00886 -3.04644 D53 1.52073 -0.00040 0.00000 -0.04846 -0.04851 1.47222 D54 -1.04554 -0.00053 0.00000 -0.06135 -0.06121 -1.10676 Item Value Threshold Converged? Maximum Force 0.027160 0.000450 NO RMS Force 0.003165 0.000300 NO Maximum Displacement 0.117265 0.001800 NO RMS Displacement 0.026723 0.001200 NO Predicted change in Energy=-2.209559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473325 -0.463520 -0.476079 2 6 0 0.513863 0.995089 -0.437665 3 6 0 1.707011 1.630644 0.100623 4 6 0 2.760037 0.898027 0.546037 5 6 0 2.714747 -0.547793 0.518284 6 6 0 1.619070 -1.194900 0.044980 7 6 0 -0.718027 -1.097045 -0.770645 8 6 0 -0.634982 1.717609 -0.680155 9 1 0 1.726670 2.720405 0.117066 10 1 0 3.659807 1.371149 0.937645 11 1 0 3.581341 -1.090991 0.893476 12 1 0 1.565689 -2.283293 0.024422 13 1 0 -1.446044 -0.724551 -1.485463 14 1 0 -1.374953 1.452786 -1.429502 15 8 0 -3.262365 0.330609 0.308113 16 8 0 -1.368268 0.431738 2.041036 17 16 0 -1.899458 0.365215 0.721340 18 1 0 -0.865248 -2.149386 -0.562173 19 1 0 -0.692410 2.762790 -0.394323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459677 0.000000 3 C 2.498017 1.455091 0.000000 4 C 2.850891 2.454055 1.357933 0.000000 5 C 2.453534 2.852755 2.436300 1.446795 0.000000 6 C 1.455731 2.500096 2.827460 2.435818 1.357671 7 C 1.381102 2.450602 3.752360 4.220295 3.707688 8 C 2.455059 1.378652 2.470245 3.701541 4.217698 9 H 3.472762 2.180676 1.090062 2.138440 3.437789 10 H 3.939327 3.453964 2.140410 1.089398 2.179757 11 H 3.453862 3.941204 3.398385 2.179781 1.089412 12 H 2.180673 3.473852 3.917230 3.437928 2.139205 13 H 2.184255 2.810031 4.243156 4.944781 4.621517 14 H 2.827963 2.181938 3.445493 4.616130 4.951952 15 O 3.898843 3.906099 5.140802 6.053750 6.044967 16 O 3.244814 3.162869 3.828828 4.415354 4.466460 17 S 2.784010 2.750300 3.872109 4.693135 4.708046 18 H 2.154376 3.435865 4.620005 4.863903 4.068028 19 H 3.431428 2.140500 2.698879 4.034973 4.837512 6 7 8 9 10 6 C 0.000000 7 C 2.477265 0.000000 8 C 3.753569 2.817332 0.000000 9 H 3.917447 4.619253 2.686738 0.000000 10 H 3.397950 5.308075 4.602448 2.496170 0.000000 11 H 2.140385 4.610195 5.304896 4.309218 2.463786 12 H 1.089895 2.693450 4.620238 5.007145 4.309786 13 H 3.458093 1.086152 2.696384 4.949943 6.027696 14 H 4.260108 2.714274 1.085915 3.690366 5.564069 15 O 5.121018 3.110558 3.131067 5.535168 7.028193 16 O 3.943904 3.265814 3.097749 4.303289 5.232734 17 S 3.907872 2.400000 2.322081 4.365876 5.653682 18 H 2.729747 1.082847 3.875641 5.558262 5.926192 19 H 4.604263 3.878221 1.085081 2.472905 4.759475 11 12 13 14 15 11 H 0.000000 12 H 2.497938 0.000000 13 H 5.573888 3.712137 0.000000 14 H 6.035883 4.971877 2.179215 0.000000 15 O 7.014264 5.497551 2.762119 2.800162 0.000000 16 O 5.304170 4.477302 3.712041 3.617626 2.569212 17 S 5.673563 4.416733 2.502629 2.466585 1.424594 18 H 4.797006 2.504292 1.794420 3.740014 3.557238 19 H 5.897033 5.544124 3.730965 1.803766 3.607435 16 17 18 19 16 O 0.000000 17 S 1.424144 0.000000 18 H 3.700260 3.006694 0.000000 19 H 3.438249 2.906895 4.918081 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 -0.665520 0.794080 -0.607317 2 6 0 -0.645675 -0.661577 -0.713740 3 6 0 -1.778843 -1.400485 -0.177797 4 6 0 -2.832130 -0.763766 0.395926 5 6 0 -2.846099 0.678347 0.511393 6 6 0 -1.806791 1.417927 0.046493 7 6 0 0.480282 1.506950 -0.901247 8 6 0 0.514733 -1.303834 -1.090090 9 1 0 -1.754136 -2.486354 -0.270064 10 1 0 -3.687756 -1.313456 0.786480 11 1 0 -3.710025 1.142127 0.986112 12 1 0 -1.798048 2.504373 0.132693 13 1 0 1.179200 1.239931 -1.688610 14 1 0 1.198191 -0.933345 -1.848267 15 8 0 3.138479 0.097343 -0.112216 16 8 0 1.355197 -0.259459 1.702570 17 16 0 1.804717 -0.039574 0.369240 18 1 0 0.597545 2.539326 -0.596276 19 1 0 0.630415 -2.368341 -0.914464 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0061794 0.7066569 0.6584278 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 338.0331120647 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006520 0.002018 0.000936 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.443052900448E-02 A.U. after 17 cycles NFock= 16 Conv=0.71D-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 -0.007499044 -0.000868616 0.000050276 2 6 0.000207548 -0.001729771 0.000047329 3 6 0.002234509 -0.001018924 0.000506269 4 6 -0.001836980 0.000942389 -0.001073125 5 6 -0.002119752 -0.000783810 -0.000706139 6 6 0.001636440 0.000888294 -0.000230853 7 6 0.004629975 0.003711766 0.002249011 8 6 -0.000268132 -0.000059793 0.000683110 9 1 0.000030811 -0.000148842 0.000256285 10 1 -0.000093086 0.000082105 -0.000102068 11 1 -0.000118164 -0.000077893 -0.000055425 12 1 0.000162547 0.000147622 -0.000017527 13 1 0.000710089 -0.000043671 0.000623450 14 1 0.000588149 0.000364689 -0.000620209 15 8 -0.000293149 0.000912068 -0.000103518 16 8 -0.001056407 -0.000768070 0.000767538 17 16 0.003480511 -0.001878715 -0.001967919 18 1 0.000372876 0.000168470 0.000439159 19 1 -0.000768741 0.000160704 -0.000745645 ------------------------------------------------------------------- Cartesian Forces: Max 0.007499044 RMS 0.001610764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007202965 RMS 0.000913569 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 16 17 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04031 0.00285 0.00547 0.00844 0.01122 Eigenvalues --- 0.01226 0.01273 0.01857 0.02147 0.02278 Eigenvalues --- 0.02538 0.02712 0.02726 0.03048 0.03222 Eigenvalues --- 0.03490 0.03833 0.04543 0.05025 0.05065 Eigenvalues --- 0.05445 0.05754 0.06817 0.10224 0.10612 Eigenvalues --- 0.10912 0.10983 0.11518 0.11805 0.15002 Eigenvalues --- 0.15429 0.16175 0.23891 0.23946 0.25637 Eigenvalues --- 0.25699 0.26282 0.26414 0.27639 0.28096 Eigenvalues --- 0.32619 0.40723 0.44367 0.45073 0.47865 Eigenvalues --- 0.50262 0.51670 0.54667 0.58099 0.73620 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D19 D22 A28 D12 1 0.76907 0.29921 0.28551 -0.20499 -0.13998 D13 D9 D10 A31 D50 1 -0.13719 -0.12305 -0.12026 -0.11730 0.10440 RFO step: Lambda0=9.755752743D-07 Lambda=-8.31487521D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03407585 RMS(Int)= 0.00125975 Iteration 2 RMS(Cart)= 0.00128460 RMS(Int)= 0.00014175 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00014174 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014174 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75839 -0.00117 0.00000 -0.00270 -0.00254 2.75585 R2 2.75093 -0.00063 0.00000 0.00331 0.00333 2.75426 R3 2.60990 -0.00720 0.00000 -0.02246 -0.02241 2.58749 R4 2.74972 0.00010 0.00000 0.00165 0.00168 2.75140 R5 2.60527 -0.00017 0.00000 -0.00368 -0.00360 2.60167 R6 2.56612 -0.00261 0.00000 -0.00662 -0.00664 2.55949 R7 2.05992 -0.00014 0.00000 -0.00044 -0.00044 2.05948 R8 2.73405 -0.00022 0.00000 0.00220 0.00216 2.73621 R9 2.05866 -0.00008 0.00000 0.00023 0.00023 2.05890 R10 2.56563 -0.00253 0.00000 -0.00665 -0.00668 2.55895 R11 2.05869 -0.00007 0.00000 0.00032 0.00032 2.05901 R12 2.05960 -0.00016 0.00000 -0.00011 -0.00011 2.05949 R13 2.05253 -0.00090 0.00000 -0.00267 -0.00267 2.04986 R14 4.53534 -0.00268 0.00000 0.00000 0.00000 4.53534 R15 2.04628 -0.00013 0.00000 0.00125 0.00125 2.04753 R16 2.05208 -0.00006 0.00000 0.00132 0.00132 2.05341 R17 4.38810 -0.00029 0.00000 0.02977 0.02965 4.41775 R18 2.05051 0.00000 0.00000 -0.00107 -0.00107 2.04944 R19 2.69209 0.00029 0.00000 0.00105 0.00105 2.69315 R20 2.69124 0.00028 0.00000 0.00032 0.00032 2.69157 A1 2.06096 -0.00020 0.00000 -0.00318 -0.00330 2.05766 A2 2.08053 0.00136 0.00000 0.01240 0.01240 2.09292 A3 2.12328 -0.00106 0.00000 -0.00354 -0.00386 2.11942 A4 2.05892 -0.00001 0.00000 0.00307 0.00297 2.06189 A5 2.08969 -0.00056 0.00000 -0.00553 -0.00554 2.08415 A6 2.11702 0.00061 0.00000 0.00716 0.00695 2.12396 A7 2.11947 -0.00021 0.00000 -0.00175 -0.00170 2.11777 A8 2.04545 0.00025 0.00000 0.00009 0.00007 2.04551 A9 2.11815 -0.00003 0.00000 0.00163 0.00160 2.11975 A10 2.10433 0.00013 0.00000 0.00035 0.00033 2.10466 A11 2.12243 -0.00020 0.00000 -0.00018 -0.00017 2.12226 A12 2.05641 0.00007 0.00000 -0.00016 -0.00016 2.05626 A13 2.10396 0.00027 0.00000 0.00127 0.00124 2.10520 A14 2.05643 0.00000 0.00000 -0.00053 -0.00052 2.05592 A15 2.12277 -0.00027 0.00000 -0.00072 -0.00071 2.12207 A16 2.11822 0.00003 0.00000 0.00067 0.00070 2.11893 A17 2.04477 0.00012 0.00000 0.00021 0.00019 2.04496 A18 2.12008 -0.00015 0.00000 -0.00089 -0.00090 2.11918 A19 2.16667 -0.00033 0.00000 -0.00302 -0.00302 2.16365 A20 1.58336 0.00039 0.00000 0.00162 0.00152 1.58488 A21 2.12000 0.00002 0.00000 -0.00175 -0.00176 2.11824 A22 1.44066 -0.00013 0.00000 0.00278 0.00283 1.44349 A23 1.94858 0.00029 0.00000 0.00660 0.00661 1.95519 A24 1.98832 -0.00033 0.00000 -0.01073 -0.01070 1.97762 A25 2.16688 -0.00057 0.00000 -0.00240 -0.00238 2.16451 A26 1.61320 -0.00102 0.00000 -0.00727 -0.00734 1.60586 A27 2.09737 0.00093 0.00000 0.01889 0.01888 2.11625 A28 1.47403 0.00082 0.00000 0.00530 0.00522 1.47925 A29 1.96126 -0.00047 0.00000 -0.01789 -0.01788 1.94338 A30 1.95323 0.00039 0.00000 0.00408 0.00419 1.95742 A31 1.27822 -0.00032 0.00000 -0.00483 -0.00477 1.27345 A32 1.85024 0.00039 0.00000 0.05049 0.05084 1.90108 A33 2.00525 0.00019 0.00000 -0.04881 -0.04822 1.95703 A34 1.93911 -0.00071 0.00000 -0.05747 -0.05686 1.88225 A35 1.90601 0.00119 0.00000 0.06013 0.06072 1.96673 A36 2.24819 -0.00060 0.00000 -0.00361 -0.00362 2.24457 D1 0.01633 -0.00025 0.00000 -0.02037 -0.02039 -0.00406 D2 -2.92768 -0.00058 0.00000 -0.04732 -0.04725 -2.97493 D3 2.95638 0.00013 0.00000 0.00990 0.00990 2.96628 D4 0.01237 -0.00020 0.00000 -0.01706 -0.01696 -0.00459 D5 -0.03374 0.00028 0.00000 0.01940 0.01939 -0.01435 D6 3.12398 0.00030 0.00000 0.01992 0.01986 -3.13934 D7 -2.96859 -0.00041 0.00000 -0.01358 -0.01336 -2.98195 D8 0.18913 -0.00040 0.00000 -0.01306 -0.01289 0.17624 D9 0.63734 -0.00026 0.00000 0.00840 0.00837 0.64571 D10 -0.78462 -0.00039 0.00000 0.00366 0.00365 -0.78097 D11 -2.85965 -0.00027 0.00000 0.01627 0.01627 -2.84339 D12 -2.71326 0.00026 0.00000 0.03993 0.03992 -2.67334 D13 2.14797 0.00013 0.00000 0.03518 0.03520 2.18317 D14 0.07294 0.00025 0.00000 0.04779 0.04782 0.12076 D15 0.00911 0.00012 0.00000 0.01057 0.01062 0.01972 D16 3.13448 0.00010 0.00000 0.00859 0.00859 -3.14012 D17 2.94986 0.00032 0.00000 0.03645 0.03662 2.98649 D18 -0.20794 0.00029 0.00000 0.03447 0.03459 -0.17335 D19 -0.67907 -0.00023 0.00000 0.00925 0.00920 -0.66987 D20 0.80355 0.00008 0.00000 0.01076 0.01059 0.81414 D21 2.84864 0.00019 0.00000 0.01731 0.01725 2.86589 D22 2.66684 -0.00049 0.00000 -0.01809 -0.01811 2.64873 D23 -2.13373 -0.00018 0.00000 -0.01658 -0.01673 -2.15045 D24 -0.08864 -0.00007 0.00000 -0.01003 -0.01007 -0.09870 D25 -0.01858 -0.00001 0.00000 0.00134 0.00136 -0.01722 D26 3.12760 -0.00005 0.00000 0.00024 0.00023 3.12783 D27 3.13991 0.00001 0.00000 0.00342 0.00349 -3.13979 D28 0.00290 -0.00003 0.00000 0.00232 0.00236 0.00526 D29 0.00130 0.00002 0.00000 -0.00305 -0.00308 -0.00178 D30 -3.13368 -0.00008 0.00000 -0.00671 -0.00672 -3.14040 D31 3.13848 0.00007 0.00000 -0.00199 -0.00199 3.13649 D32 0.00350 -0.00004 0.00000 -0.00565 -0.00563 -0.00213 D33 0.02533 -0.00016 0.00000 -0.00762 -0.00761 0.01773 D34 -3.13309 -0.00017 0.00000 -0.00815 -0.00809 -3.14118 D35 -3.12313 -0.00005 0.00000 -0.00381 -0.00383 -3.12696 D36 0.00163 -0.00006 0.00000 -0.00434 -0.00431 -0.00268 D37 0.88742 0.00029 0.00000 -0.00422 -0.00418 0.88324 D38 2.76790 -0.00062 0.00000 -0.07771 -0.07792 2.68998 D39 -0.92470 -0.00087 0.00000 -0.07916 -0.07893 -1.00363 D40 -1.28311 0.00067 0.00000 -0.00072 -0.00070 -1.28381 D41 0.59737 -0.00024 0.00000 -0.07421 -0.07444 0.52293 D42 -3.09523 -0.00049 0.00000 -0.07566 -0.07545 3.11251 D43 3.07287 0.00042 0.00000 -0.00884 -0.00881 3.06406 D44 -1.32983 -0.00049 0.00000 -0.08233 -0.08255 -1.41238 D45 1.26076 -0.00074 0.00000 -0.08379 -0.08356 1.17719 D46 -0.88214 0.00060 0.00000 -0.00316 -0.00315 -0.88529 D47 -2.64667 0.00012 0.00000 -0.07020 -0.07005 -2.71672 D48 1.05754 0.00050 0.00000 -0.06823 -0.06845 0.98909 D49 1.28356 0.00011 0.00000 -0.00501 -0.00498 1.27858 D50 -0.48097 -0.00038 0.00000 -0.07205 -0.07188 -0.55285 D51 -3.05994 0.00001 0.00000 -0.07007 -0.07028 -3.13022 D52 -3.04644 -0.00005 0.00000 -0.02199 -0.02198 -3.06842 D53 1.47222 -0.00054 0.00000 -0.08903 -0.08888 1.38334 D54 -1.10676 -0.00015 0.00000 -0.08706 -0.08728 -1.19404 Item Value Threshold Converged? Maximum Force 0.007168 0.000450 NO RMS Force 0.000877 0.000300 NO Maximum Displacement 0.212247 0.001800 NO RMS Displacement 0.034092 0.001200 NO Predicted change in Energy=-4.569240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.464143 -0.460776 -0.452978 2 6 0 0.510301 0.996413 -0.418299 3 6 0 1.707474 1.633030 0.112144 4 6 0 2.762923 0.901136 0.542046 5 6 0 2.720266 -0.545698 0.504923 6 6 0 1.623963 -1.191718 0.041820 7 6 0 -0.710369 -1.099973 -0.747546 8 6 0 -0.632012 1.715692 -0.688824 9 1 0 1.725053 2.722533 0.132221 10 1 0 3.665758 1.373392 0.927948 11 1 0 3.594155 -1.089124 0.862959 12 1 0 1.577647 -2.280057 0.008417 13 1 0 -1.431312 -0.739109 -1.473269 14 1 0 -1.358298 1.440044 -1.448601 15 8 0 -3.270796 0.442926 0.288439 16 8 0 -1.409914 0.324222 2.053599 17 16 0 -1.915676 0.364795 0.722722 18 1 0 -0.853890 -2.149446 -0.519511 19 1 0 -0.709612 2.766302 -0.431193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458332 0.000000 3 C 2.499852 1.455979 0.000000 4 C 2.851187 2.450642 1.354421 0.000000 5 C 2.452524 2.848576 2.434518 1.447939 0.000000 6 C 1.457493 2.497973 2.826857 2.434644 1.354136 7 C 1.369241 2.448116 3.748912 4.210849 3.693935 8 C 2.448304 1.376745 2.474182 3.701909 4.216240 9 H 3.473587 2.181326 1.089830 2.136029 3.436668 10 H 3.939729 3.451290 2.137247 1.089521 2.180782 11 H 3.453041 3.937162 3.396088 2.180612 1.089581 12 H 2.182329 3.472257 3.916614 3.436514 2.135438 13 H 2.170533 2.809779 4.241763 4.933914 4.602852 14 H 2.815257 2.179448 3.445595 4.608423 4.939039 15 O 3.913585 3.886197 5.121582 6.056405 6.075942 16 O 3.226644 3.201460 3.898760 4.475510 4.495947 17 S 2.779815 2.754312 3.886957 4.712705 4.729523 18 H 2.143185 3.430406 4.611583 4.849154 4.049205 19 H 3.433978 2.149619 2.724302 4.060115 4.858983 6 7 8 9 10 6 C 0.000000 7 C 2.465892 0.000000 8 C 3.751839 2.817367 0.000000 9 H 3.916599 4.617014 2.691393 0.000000 10 H 3.396165 5.298613 4.604557 2.493932 0.000000 11 H 2.136925 4.595952 5.304292 4.307697 2.464415 12 H 1.089837 2.683113 4.618955 5.006292 4.307370 13 H 3.440212 1.084738 2.698199 4.952090 6.017360 14 H 4.247518 2.713480 1.086616 3.694703 5.558198 15 O 5.166387 3.163794 3.088391 5.493589 7.027839 16 O 3.943315 3.219334 3.172098 4.389944 5.303800 17 S 3.926245 2.400000 2.337772 4.377502 5.675543 18 H 2.715160 1.083509 3.875201 5.550845 5.910393 19 H 4.619008 3.879196 1.084517 2.499388 4.788666 11 12 13 14 15 11 H 0.000000 12 H 2.492963 0.000000 13 H 5.552999 3.691037 0.000000 14 H 6.022192 4.958006 2.180515 0.000000 15 O 7.057253 5.567805 2.807939 2.769332 0.000000 16 O 5.334405 4.459883 3.683738 3.676020 2.567638 17 S 5.700157 4.439457 2.505112 2.486256 1.425152 18 H 4.777093 2.491614 1.797810 3.741934 3.635190 19 H 5.921280 5.557927 3.727556 1.793007 3.532083 16 17 18 19 16 O 0.000000 17 S 1.424316 0.000000 18 H 3.612352 2.998656 0.000000 19 H 3.553642 2.924610 4.918657 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 -0.666868 0.755794 -0.624884 2 6 0 -0.643591 -0.701882 -0.661915 3 6 0 -1.775816 -1.421276 -0.095863 4 6 0 -2.835929 -0.763600 0.431471 5 6 0 -2.862367 0.683691 0.465740 6 6 0 -1.827076 1.404273 -0.026823 7 6 0 0.456924 1.465291 -0.954317 8 6 0 0.512201 -1.350385 -1.034761 9 1 0 -1.741883 -2.510030 -0.130369 10 1 0 -3.691001 -1.297619 0.844668 11 1 0 -3.737106 1.165714 0.901253 12 1 0 -1.833108 2.493919 -0.007335 13 1 0 1.148479 1.175599 -1.738208 14 1 0 1.177668 -1.003169 -1.820463 15 8 0 3.143804 0.001788 -0.149066 16 8 0 1.389716 -0.056089 1.725125 17 16 0 1.815304 -0.007668 0.366742 18 1 0 0.565437 2.508343 -0.681810 19 1 0 0.653626 -2.407107 -0.835979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0135381 0.7015161 0.6547041 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 337.8355786551 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999562 0.029468 -0.001753 -0.001898 Ang= 3.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.416699430156E-02 A.U. after 17 cycles NFock= 16 Conv=0.24D-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 0.004341036 0.001211742 0.000938666 2 6 -0.000733064 0.001260198 -0.001711466 3 6 -0.000940908 0.000599179 0.000093935 4 6 0.000766913 -0.000425751 0.000363910 5 6 0.000828020 0.000340748 0.000364533 6 6 -0.000431614 -0.000583442 0.000506100 7 6 -0.004760826 -0.001727838 -0.000574429 8 6 0.000480985 0.001159066 0.000162943 9 1 -0.000134246 0.000046157 0.000168432 10 1 0.000116296 -0.000056108 -0.000108428 11 1 0.000104059 0.000062967 -0.000068659 12 1 -0.000123034 -0.000052178 0.000075833 13 1 -0.000948984 0.000101944 0.000527073 14 1 -0.000080636 -0.000653689 0.000511378 15 8 0.000103898 -0.000085128 -0.000220535 16 8 -0.000543143 0.000185358 0.000197082 17 16 0.001499956 -0.001024168 -0.001024532 18 1 0.000042813 -0.000283190 -0.000397978 19 1 0.000412481 -0.000075867 0.000196141 ------------------------------------------------------------------- Cartesian Forces: Max 0.004760826 RMS 0.001067424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005007261 RMS 0.000598654 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 16 17 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04022 0.00474 0.00643 0.00797 0.01141 Eigenvalues --- 0.01230 0.01540 0.01832 0.02147 0.02322 Eigenvalues --- 0.02582 0.02715 0.02734 0.03036 0.03216 Eigenvalues --- 0.03624 0.03848 0.04505 0.05000 0.05153 Eigenvalues --- 0.05441 0.05885 0.06769 0.10216 0.10666 Eigenvalues --- 0.10921 0.10996 0.11605 0.11850 0.15041 Eigenvalues --- 0.15445 0.16305 0.23901 0.23961 0.25681 Eigenvalues --- 0.25707 0.26291 0.26423 0.27644 0.28096 Eigenvalues --- 0.32990 0.41156 0.45053 0.45177 0.47866 Eigenvalues --- 0.50955 0.51706 0.55245 0.58690 0.73958 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D19 D22 A28 D13 1 0.77190 0.29869 0.28291 -0.20489 -0.13367 D12 D10 D9 A31 D50 1 -0.12828 -0.12640 -0.12101 -0.11728 0.09762 RFO step: Lambda0=5.479971211D-06 Lambda=-2.24512369D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01322715 RMS(Int)= 0.00016820 Iteration 2 RMS(Cart)= 0.00015940 RMS(Int)= 0.00004778 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004778 Iteration 1 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75585 0.00115 0.00000 0.00033 0.00029 2.75614 R2 2.75426 0.00059 0.00000 -0.00048 -0.00048 2.75378 R3 2.58749 0.00501 0.00000 0.01055 0.01052 2.59802 R4 2.75140 0.00010 0.00000 -0.00036 -0.00036 2.75104 R5 2.60167 -0.00058 0.00000 0.00170 0.00170 2.60337 R6 2.55949 0.00116 0.00000 0.00241 0.00241 2.56190 R7 2.05948 0.00005 0.00000 0.00013 0.00013 2.05961 R8 2.73621 0.00014 0.00000 -0.00119 -0.00119 2.73502 R9 2.05890 0.00003 0.00000 -0.00005 -0.00005 2.05884 R10 2.55895 0.00106 0.00000 0.00228 0.00228 2.56122 R11 2.05901 0.00003 0.00000 -0.00008 -0.00008 2.05893 R12 2.05949 0.00006 0.00000 0.00001 0.00001 2.05951 R13 2.04986 0.00031 0.00000 0.00028 0.00028 2.05013 R14 4.53534 -0.00123 0.00000 0.00000 0.00000 4.53534 R15 2.04753 0.00018 0.00000 0.00012 0.00012 2.04766 R16 2.05341 -0.00014 0.00000 0.00050 0.00050 2.05391 R17 4.41775 0.00015 0.00000 -0.02192 -0.02192 4.39582 R18 2.04944 -0.00006 0.00000 -0.00016 -0.00016 2.04928 R19 2.69315 -0.00004 0.00000 0.00157 0.00157 2.69472 R20 2.69157 -0.00001 0.00000 -0.00007 -0.00007 2.69149 A1 2.05766 0.00012 0.00000 0.00106 0.00108 2.05873 A2 2.09292 -0.00079 0.00000 -0.00062 -0.00069 2.09223 A3 2.11942 0.00064 0.00000 -0.00117 -0.00113 2.11829 A4 2.06189 -0.00015 0.00000 -0.00120 -0.00123 2.06066 A5 2.08415 0.00048 0.00000 0.00360 0.00352 2.08768 A6 2.12396 -0.00037 0.00000 -0.00435 -0.00432 2.11964 A7 2.11777 0.00008 0.00000 0.00077 0.00075 2.11853 A8 2.04551 -0.00010 0.00000 0.00005 0.00006 2.04557 A9 2.11975 0.00002 0.00000 -0.00081 -0.00081 2.11894 A10 2.10466 0.00010 0.00000 -0.00020 -0.00020 2.10446 A11 2.12226 0.00004 0.00000 0.00008 0.00009 2.12235 A12 2.05626 -0.00013 0.00000 0.00011 0.00011 2.05637 A13 2.10520 -0.00004 0.00000 -0.00054 -0.00055 2.10465 A14 2.05592 -0.00007 0.00000 0.00023 0.00024 2.05615 A15 2.12207 0.00011 0.00000 0.00030 0.00031 2.12238 A16 2.11893 -0.00012 0.00000 -0.00014 -0.00016 2.11877 A17 2.04496 -0.00003 0.00000 -0.00014 -0.00013 2.04483 A18 2.11918 0.00014 0.00000 0.00026 0.00027 2.11945 A19 2.16365 0.00003 0.00000 0.00661 0.00655 2.17020 A20 1.58488 -0.00049 0.00000 -0.00129 -0.00127 1.58361 A21 2.11824 0.00027 0.00000 -0.00263 -0.00264 2.11560 A22 1.44349 -0.00025 0.00000 -0.01188 -0.01180 1.43169 A23 1.95519 -0.00018 0.00000 -0.00341 -0.00334 1.95184 A24 1.97762 0.00039 0.00000 0.01328 0.01324 1.99087 A25 2.16451 -0.00003 0.00000 -0.00570 -0.00569 2.15882 A26 1.60586 0.00009 0.00000 0.00665 0.00665 1.61251 A27 2.11625 -0.00027 0.00000 -0.00355 -0.00356 2.11269 A28 1.47925 -0.00066 0.00000 -0.00548 -0.00547 1.47378 A29 1.94338 0.00039 0.00000 0.00766 0.00766 1.95103 A30 1.95742 0.00032 0.00000 0.00164 0.00166 1.95909 A31 1.27345 0.00092 0.00000 0.00717 0.00710 1.28055 A32 1.90108 -0.00066 0.00000 -0.02464 -0.02466 1.87643 A33 1.95703 0.00042 0.00000 0.02791 0.02781 1.98484 A34 1.88225 -0.00016 0.00000 -0.01120 -0.01117 1.87108 A35 1.96673 -0.00015 0.00000 0.01264 0.01235 1.97908 A36 2.24457 0.00002 0.00000 -0.00610 -0.00597 2.23860 D1 -0.00406 -0.00009 0.00000 0.00172 0.00171 -0.00235 D2 -2.97493 0.00024 0.00000 0.01469 0.01469 -2.96024 D3 2.96628 -0.00018 0.00000 -0.00315 -0.00316 2.96312 D4 -0.00459 0.00015 0.00000 0.00982 0.00983 0.00524 D5 -0.01435 -0.00011 0.00000 -0.00942 -0.00940 -0.02376 D6 -3.13934 -0.00009 0.00000 -0.00817 -0.00817 3.13567 D7 -2.98195 0.00013 0.00000 -0.00453 -0.00451 -2.98647 D8 0.17624 0.00014 0.00000 -0.00328 -0.00328 0.17297 D9 0.64571 -0.00056 0.00000 -0.01178 -0.01180 0.63391 D10 -0.78097 0.00008 0.00000 0.00401 0.00396 -0.77701 D11 -2.84339 -0.00015 0.00000 -0.01038 -0.01040 -2.85379 D12 -2.67334 -0.00070 0.00000 -0.01660 -0.01661 -2.68995 D13 2.18317 -0.00006 0.00000 -0.00081 -0.00085 2.18232 D14 0.12076 -0.00029 0.00000 -0.01520 -0.01521 0.10554 D15 0.01972 0.00024 0.00000 0.00763 0.00763 0.02735 D16 -3.14012 0.00019 0.00000 0.00799 0.00798 -3.13214 D17 2.98649 -0.00001 0.00000 -0.00483 -0.00479 2.98170 D18 -0.17335 -0.00006 0.00000 -0.00447 -0.00444 -0.17779 D19 -0.66987 0.00014 0.00000 -0.00934 -0.00933 -0.67919 D20 0.81414 -0.00059 0.00000 -0.01133 -0.01134 0.80280 D21 2.86589 -0.00024 0.00000 -0.00591 -0.00592 2.85997 D22 2.64873 0.00046 0.00000 0.00375 0.00376 2.65249 D23 -2.15045 -0.00028 0.00000 0.00176 0.00174 -2.14871 D24 -0.09870 0.00008 0.00000 0.00718 0.00717 -0.09154 D25 -0.01722 -0.00018 0.00000 -0.00955 -0.00954 -0.02676 D26 3.12783 -0.00017 0.00000 -0.00814 -0.00814 3.11968 D27 -3.13979 -0.00013 0.00000 -0.00993 -0.00991 3.13348 D28 0.00526 -0.00012 0.00000 -0.00852 -0.00852 -0.00326 D29 -0.00178 -0.00003 0.00000 0.00169 0.00168 -0.00010 D30 -3.14040 0.00002 0.00000 0.00326 0.00325 -3.13715 D31 3.13649 -0.00004 0.00000 0.00034 0.00034 3.13682 D32 -0.00213 0.00001 0.00000 0.00190 0.00190 -0.00023 D33 0.01773 0.00017 0.00000 0.00793 0.00793 0.02565 D34 -3.14118 0.00016 0.00000 0.00663 0.00663 -3.13454 D35 -3.12696 0.00012 0.00000 0.00631 0.00630 -3.12066 D36 -0.00268 0.00010 0.00000 0.00501 0.00501 0.00233 D37 0.88324 -0.00027 0.00000 -0.00570 -0.00565 0.87759 D38 2.68998 -0.00004 0.00000 -0.01009 -0.01007 2.67991 D39 -1.00363 -0.00033 0.00000 -0.01662 -0.01675 -1.02038 D40 -1.28381 -0.00039 0.00000 -0.01340 -0.01337 -1.29717 D41 0.52293 -0.00015 0.00000 -0.01778 -0.01778 0.50515 D42 3.11251 -0.00045 0.00000 -0.02431 -0.02446 3.08805 D43 3.06406 -0.00010 0.00000 -0.00516 -0.00507 3.05899 D44 -1.41238 0.00014 0.00000 -0.00954 -0.00948 -1.42187 D45 1.17719 -0.00016 0.00000 -0.01607 -0.01616 1.16103 D46 -0.88529 -0.00050 0.00000 0.00808 0.00805 -0.87725 D47 -2.71672 -0.00006 0.00000 0.03020 0.03017 -2.68655 D48 0.98909 0.00030 0.00000 0.03885 0.03894 1.02803 D49 1.27858 -0.00052 0.00000 0.00189 0.00184 1.28043 D50 -0.55285 -0.00009 0.00000 0.02401 0.02397 -0.52888 D51 -3.13022 0.00028 0.00000 0.03266 0.03273 -3.09749 D52 -3.06842 -0.00035 0.00000 0.00807 0.00802 -3.06040 D53 1.38334 0.00009 0.00000 0.03019 0.03015 1.41349 D54 -1.19404 0.00046 0.00000 0.03884 0.03891 -1.15512 Item Value Threshold Converged? Maximum Force 0.005022 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.071075 0.001800 NO RMS Displacement 0.013229 0.001200 NO Predicted change in Energy=-1.111203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467430 -0.461888 -0.453893 2 6 0 0.511958 0.995537 -0.420497 3 6 0 1.708571 1.632270 0.110552 4 6 0 2.768625 0.900968 0.534111 5 6 0 2.726092 -0.545314 0.499944 6 6 0 1.625866 -1.192347 0.044095 7 6 0 -0.712233 -1.104468 -0.746450 8 6 0 -0.632870 1.717678 -0.676976 9 1 0 1.723126 2.721742 0.137308 10 1 0 3.673704 1.374237 0.913381 11 1 0 3.601511 -1.088105 0.855066 12 1 0 1.576427 -2.280765 0.018361 13 1 0 -1.444184 -0.744537 -1.461763 14 1 0 -1.361572 1.443311 -1.435280 15 8 0 -3.259264 0.434669 0.251871 16 8 0 -1.447525 0.343057 2.064783 17 16 0 -1.913673 0.368104 0.719182 18 1 0 -0.848628 -2.156367 -0.525009 19 1 0 -0.703557 2.766802 -0.411767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458488 0.000000 3 C 2.498905 1.455790 0.000000 4 C 2.851145 2.452094 1.355699 0.000000 5 C 2.453227 2.850233 2.434923 1.447311 0.000000 6 C 1.457236 2.498695 2.826609 2.434745 1.355341 7 C 1.374810 2.452532 3.752929 4.216395 3.699761 8 C 2.451720 1.377643 2.471809 3.701880 4.217689 9 H 3.473009 2.181251 1.089898 2.136759 3.436729 10 H 3.939668 3.452431 2.138425 1.089493 2.180269 11 H 3.453692 3.938777 3.396758 2.180166 1.089537 12 H 2.182021 3.472729 3.916351 3.436679 2.136689 13 H 2.179440 2.817550 4.249853 4.943578 4.612937 14 H 2.817472 2.177246 3.442539 4.607728 4.940518 15 O 3.897456 3.871533 5.112103 6.052482 6.070123 16 O 3.264769 3.231396 3.929635 4.519972 4.544998 17 S 2.781123 2.752496 3.884482 4.716155 4.733902 18 H 2.146701 3.434620 4.614864 4.853200 4.052733 19 H 3.434738 2.148239 2.716310 4.053649 4.854259 6 7 8 9 10 6 C 0.000000 7 C 2.469695 0.000000 8 C 3.753675 2.824116 0.000000 9 H 3.916407 4.620810 2.687363 0.000000 10 H 3.396565 5.304287 4.603668 2.494557 0.000000 11 H 2.138157 4.601469 5.305615 4.307951 2.464090 12 H 1.089844 2.684507 4.620826 5.006071 4.307977 13 H 3.448673 1.084884 2.708620 4.960239 6.026880 14 H 4.249709 2.717959 1.086880 3.690905 5.556526 15 O 5.153139 3.138941 3.067053 5.483433 7.027548 16 O 3.985772 3.246384 3.173403 4.407531 5.349397 17 S 3.926715 2.400000 2.326170 4.370869 5.680564 18 H 2.715940 1.083573 3.883023 5.554145 5.914863 19 H 4.616155 3.885720 1.084433 2.488434 4.780760 11 12 13 14 15 11 H 0.000000 12 H 2.494690 0.000000 13 H 5.562803 3.697953 0.000000 14 H 6.023781 4.961215 2.189567 0.000000 15 O 7.053575 5.550858 2.760722 2.732229 0.000000 16 O 5.385574 4.496284 3.690446 3.669930 2.564652 17 S 5.705810 4.437168 2.492972 2.470343 1.425982 18 H 4.780118 2.488296 1.795956 3.748251 3.623282 19 H 5.915977 5.555292 3.739054 1.797830 3.522910 16 17 18 19 16 O 0.000000 17 S 1.424276 0.000000 18 H 3.648673 3.009200 0.000000 19 H 3.544196 2.914992 4.926607 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 -0.670968 0.763839 -0.615086 2 6 0 -0.645653 -0.693451 -0.668469 3 6 0 -1.777219 -1.419104 -0.109623 4 6 0 -2.842649 -0.767668 0.418022 5 6 0 -2.869483 0.678458 0.470070 6 6 0 -1.829971 1.405174 -0.007682 7 6 0 0.457797 1.480553 -0.934951 8 6 0 0.513947 -1.341269 -1.033925 9 1 0 -1.739510 -2.507644 -0.148817 10 1 0 -3.700266 -1.306910 0.818906 11 1 0 -3.746180 1.155162 0.907387 12 1 0 -1.832787 2.494346 0.030465 13 1 0 1.161243 1.200023 -1.711766 14 1 0 1.182098 -0.987030 -1.814565 15 8 0 3.129099 0.014989 -0.180485 16 8 0 1.427597 -0.090040 1.735579 17 16 0 1.812476 -0.013170 0.366447 18 1 0 0.558275 2.523233 -0.657724 19 1 0 0.649146 -2.399239 -0.837928 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0107687 0.7002283 0.6533026 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 337.6883251204 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005916 -0.001201 -0.000119 Ang= -0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.405664955616E-02 A.U. after 16 cycles NFock= 15 Conv=0.55D-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 -0.000507911 -0.000069646 -0.000126826 2 6 0.000043246 -0.000050276 0.000046657 3 6 0.000106484 -0.000068719 0.000011569 4 6 -0.000121904 0.000047953 -0.000046971 5 6 -0.000091967 -0.000013771 -0.000064499 6 6 -0.000018712 0.000082584 0.000000029 7 6 -0.000606608 0.001307967 0.001427796 8 6 -0.000108298 -0.000229659 0.000215462 9 1 -0.000009700 -0.000008507 0.000020096 10 1 -0.000005820 -0.000001007 0.000003291 11 1 -0.000005589 0.000001676 0.000004303 12 1 -0.000010274 0.000007499 0.000020544 13 1 0.000037733 0.000094486 0.000072333 14 1 -0.000026338 0.000094068 -0.000080798 15 8 0.000041692 -0.000008821 -0.000100985 16 8 0.000073264 0.000062865 -0.000049736 17 16 0.001142652 -0.001241914 -0.001305116 18 1 0.000032337 0.000011331 -0.000027157 19 1 0.000035712 -0.000018111 -0.000019993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427796 RMS 0.000401341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001952178 RMS 0.000208962 Search for a saddle point. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 16 17 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03962 0.00444 0.00629 0.00829 0.01134 Eigenvalues --- 0.01229 0.01517 0.01820 0.02135 0.02316 Eigenvalues --- 0.02578 0.02715 0.02728 0.03044 0.03260 Eigenvalues --- 0.03653 0.03857 0.04479 0.04992 0.05132 Eigenvalues --- 0.05433 0.05880 0.06709 0.10201 0.10693 Eigenvalues --- 0.10923 0.11004 0.11631 0.11853 0.15038 Eigenvalues --- 0.15445 0.16265 0.23907 0.23961 0.25687 Eigenvalues --- 0.25713 0.26290 0.26420 0.27644 0.28096 Eigenvalues --- 0.33008 0.41367 0.45065 0.45363 0.47867 Eigenvalues --- 0.51064 0.51703 0.55344 0.58823 0.74155 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D19 D22 A28 D13 1 0.76636 0.30628 0.28738 -0.20290 -0.13261 D12 D10 D9 A31 D14 1 -0.13255 -0.12427 -0.12421 -0.11834 -0.08485 RFO step: Lambda0=9.745447659D-07 Lambda=-4.33166498D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00216036 RMS(Int)= 0.00000545 Iteration 2 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75614 -0.00018 0.00000 -0.00010 -0.00010 2.75604 R2 2.75378 -0.00013 0.00000 0.00033 0.00033 2.75411 R3 2.59802 -0.00055 0.00000 -0.00156 -0.00156 2.59646 R4 2.75104 -0.00004 0.00000 0.00029 0.00029 2.75133 R5 2.60337 -0.00018 0.00000 -0.00067 -0.00067 2.60270 R6 2.56190 -0.00017 0.00000 -0.00047 -0.00047 2.56143 R7 2.05961 -0.00001 0.00000 0.00000 0.00000 2.05960 R8 2.73502 -0.00003 0.00000 0.00021 0.00021 2.73523 R9 2.05884 0.00000 0.00000 0.00000 0.00000 2.05885 R10 2.56122 -0.00011 0.00000 -0.00034 -0.00034 2.56088 R11 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R12 2.05951 -0.00001 0.00000 0.00002 0.00002 2.05953 R13 2.05013 -0.00004 0.00000 0.00016 0.00016 2.05030 R14 4.53534 -0.00195 0.00000 0.00000 0.00000 4.53534 R15 2.04766 -0.00002 0.00000 -0.00001 -0.00001 2.04765 R16 2.05391 0.00005 0.00000 0.00020 0.00020 2.05410 R17 4.39582 -0.00032 0.00000 0.00262 0.00262 4.39844 R18 2.04928 -0.00002 0.00000 0.00008 0.00008 2.04936 R19 2.69472 -0.00001 0.00000 -0.00008 -0.00008 2.69463 R20 2.69149 -0.00002 0.00000 -0.00025 -0.00025 2.69124 A1 2.05873 -0.00001 0.00000 -0.00045 -0.00045 2.05828 A2 2.09223 0.00013 0.00000 0.00131 0.00131 2.09354 A3 2.11829 -0.00012 0.00000 -0.00112 -0.00112 2.11717 A4 2.06066 0.00005 0.00000 0.00022 0.00022 2.06088 A5 2.08768 -0.00016 0.00000 -0.00022 -0.00022 2.08746 A6 2.11964 0.00011 0.00000 -0.00003 -0.00003 2.11962 A7 2.11853 -0.00003 0.00000 0.00003 0.00003 2.11856 A8 2.04557 0.00002 0.00000 -0.00015 -0.00015 2.04542 A9 2.11894 0.00002 0.00000 0.00013 0.00013 2.11907 A10 2.10446 -0.00001 0.00000 -0.00010 -0.00010 2.10436 A11 2.12235 0.00000 0.00000 0.00014 0.00014 2.12249 A12 2.05637 0.00001 0.00000 -0.00004 -0.00004 2.05633 A13 2.10465 0.00001 0.00000 0.00002 0.00002 2.10466 A14 2.05615 -0.00001 0.00000 -0.00008 -0.00008 2.05607 A15 2.12238 -0.00001 0.00000 0.00006 0.00006 2.12244 A16 2.11877 0.00000 0.00000 0.00027 0.00027 2.11903 A17 2.04483 0.00000 0.00000 -0.00016 -0.00016 2.04467 A18 2.11945 0.00000 0.00000 -0.00010 -0.00010 2.11935 A19 2.17020 -0.00002 0.00000 -0.00068 -0.00068 2.16952 A20 1.58361 0.00008 0.00000 0.00018 0.00018 1.58379 A21 2.11560 -0.00003 0.00000 0.00054 0.00054 2.11615 A22 1.43169 -0.00003 0.00000 -0.00288 -0.00288 1.42881 A23 1.95184 0.00004 0.00000 0.00044 0.00044 1.95228 A24 1.99087 -0.00006 0.00000 0.00146 0.00146 1.99232 A25 2.15882 0.00003 0.00000 0.00164 0.00164 2.16046 A26 1.61251 -0.00024 0.00000 -0.00054 -0.00054 1.61197 A27 2.11269 0.00001 0.00000 -0.00069 -0.00069 2.11200 A28 1.47378 0.00004 0.00000 -0.00008 -0.00007 1.47371 A29 1.95103 -0.00004 0.00000 -0.00090 -0.00090 1.95013 A30 1.95909 0.00022 0.00000 0.00095 0.00095 1.96003 A31 1.28055 0.00021 0.00000 -0.00007 -0.00007 1.28048 A32 1.87643 -0.00010 0.00000 -0.00519 -0.00518 1.87124 A33 1.98484 -0.00003 0.00000 0.00414 0.00415 1.98899 A34 1.87108 -0.00009 0.00000 0.00033 0.00033 1.87141 A35 1.97908 -0.00008 0.00000 -0.00203 -0.00203 1.97706 A36 2.23860 0.00012 0.00000 0.00174 0.00174 2.24035 D1 -0.00235 -0.00006 0.00000 -0.00022 -0.00022 -0.00257 D2 -2.96024 -0.00006 0.00000 -0.00006 -0.00006 -2.96030 D3 2.96312 -0.00011 0.00000 -0.00200 -0.00200 2.96112 D4 0.00524 -0.00011 0.00000 -0.00184 -0.00184 0.00340 D5 -0.02376 0.00003 0.00000 -0.00035 -0.00035 -0.02411 D6 3.13567 0.00000 0.00000 -0.00095 -0.00095 3.13472 D7 -2.98647 0.00005 0.00000 0.00120 0.00119 -2.98527 D8 0.17297 0.00002 0.00000 0.00059 0.00059 0.17356 D9 0.63391 -0.00004 0.00000 -0.00234 -0.00234 0.63156 D10 -0.77701 -0.00006 0.00000 0.00096 0.00096 -0.77605 D11 -2.85379 -0.00004 0.00000 -0.00114 -0.00114 -2.85492 D12 -2.68995 -0.00007 0.00000 -0.00410 -0.00410 -2.69405 D13 2.18232 -0.00009 0.00000 -0.00080 -0.00080 2.18152 D14 0.10554 -0.00007 0.00000 -0.00290 -0.00290 0.10265 D15 0.02735 0.00005 0.00000 0.00048 0.00048 0.02784 D16 -3.13214 0.00004 0.00000 0.00082 0.00082 -3.13132 D17 2.98170 0.00002 0.00000 0.00030 0.00030 2.98200 D18 -0.17779 0.00001 0.00000 0.00063 0.00063 -0.17716 D19 -0.67919 -0.00006 0.00000 0.00118 0.00118 -0.67802 D20 0.80280 -0.00018 0.00000 0.00070 0.00070 0.80349 D21 2.85997 -0.00007 0.00000 0.00123 0.00123 2.86120 D22 2.65249 -0.00006 0.00000 0.00132 0.00132 2.65380 D23 -2.14871 -0.00017 0.00000 0.00084 0.00084 -2.14787 D24 -0.09154 -0.00007 0.00000 0.00137 0.00137 -0.09017 D25 -0.02676 -0.00001 0.00000 -0.00019 -0.00019 -0.02694 D26 3.11968 -0.00001 0.00000 -0.00003 -0.00003 3.11965 D27 3.13348 0.00001 0.00000 -0.00053 -0.00053 3.13296 D28 -0.00326 0.00000 0.00000 -0.00038 -0.00038 -0.00364 D29 -0.00010 -0.00002 0.00000 -0.00040 -0.00040 -0.00050 D30 -3.13715 0.00000 0.00000 0.00023 0.00023 -3.13691 D31 3.13682 -0.00002 0.00000 -0.00054 -0.00054 3.13628 D32 -0.00023 0.00001 0.00000 0.00009 0.00009 -0.00014 D33 0.02565 0.00001 0.00000 0.00067 0.00067 0.02632 D34 -3.13454 0.00005 0.00000 0.00130 0.00130 -3.13324 D35 -3.12066 -0.00002 0.00000 0.00001 0.00001 -3.12064 D36 0.00233 0.00002 0.00000 0.00064 0.00064 0.00297 D37 0.87759 0.00001 0.00000 -0.00103 -0.00104 0.87655 D38 2.67991 -0.00001 0.00000 0.00051 0.00051 2.68042 D39 -1.02038 0.00002 0.00000 0.00192 0.00192 -1.01845 D40 -1.29717 0.00004 0.00000 -0.00055 -0.00055 -1.29773 D41 0.50515 0.00002 0.00000 0.00099 0.00099 0.50614 D42 3.08805 0.00005 0.00000 0.00241 0.00240 3.09045 D43 3.05899 0.00001 0.00000 0.00017 0.00017 3.05916 D44 -1.42187 -0.00001 0.00000 0.00171 0.00171 -1.42015 D45 1.16103 0.00002 0.00000 0.00313 0.00313 1.16416 D46 -0.87725 -0.00005 0.00000 0.00012 0.00012 -0.87712 D47 -2.68655 -0.00002 0.00000 0.00578 0.00578 -2.68077 D48 1.02803 0.00000 0.00000 0.00500 0.00500 1.03303 D49 1.28043 0.00000 0.00000 0.00182 0.00182 1.28224 D50 -0.52888 0.00003 0.00000 0.00747 0.00747 -0.52140 D51 -3.09749 0.00005 0.00000 0.00670 0.00670 -3.09079 D52 -3.06040 -0.00002 0.00000 0.00087 0.00087 -3.05953 D53 1.41349 0.00002 0.00000 0.00652 0.00652 1.42001 D54 -1.15512 0.00004 0.00000 0.00574 0.00574 -1.14938 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.013517 0.001800 NO RMS Displacement 0.002160 0.001200 NO Predicted change in Energy=-1.679262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466974 -0.461539 -0.455024 2 6 0 0.512045 0.995799 -0.420899 3 6 0 1.708643 1.632165 0.111037 4 6 0 2.768405 0.900692 0.534236 5 6 0 2.725693 -0.545673 0.499084 6 6 0 1.625444 -1.192197 0.043105 7 6 0 -0.711816 -1.104766 -0.745800 8 6 0 -0.632284 1.718063 -0.677365 9 1 0 1.722916 2.721612 0.138892 10 1 0 3.673444 1.373548 0.914117 11 1 0 3.600938 -1.088738 0.854217 12 1 0 1.575529 -2.280615 0.017798 13 1 0 -1.445766 -0.743665 -1.458600 14 1 0 -1.362366 1.444970 -1.434952 15 8 0 -3.257689 0.427516 0.248955 16 8 0 -1.448279 0.349521 2.066132 17 16 0 -1.913180 0.367571 0.720128 18 1 0 -0.847070 -2.157067 -0.525585 19 1 0 -0.701778 2.767386 -0.412458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458434 0.000000 3 C 2.499152 1.455941 0.000000 4 C 2.851472 2.452038 1.355451 0.000000 5 C 2.453408 2.850043 2.434738 1.447422 0.000000 6 C 1.457410 2.498457 2.826405 2.434698 1.355161 7 C 1.373987 2.452707 3.752810 4.215720 3.698485 8 C 2.451218 1.377290 2.471617 3.701454 4.217172 9 H 3.473122 2.181285 1.089896 2.136608 3.436633 10 H 3.939992 3.452449 2.138286 1.089495 2.180342 11 H 3.453870 3.938588 3.396530 2.180213 1.089538 12 H 2.182084 3.472513 3.916154 3.436622 2.136477 13 H 2.178379 2.817017 4.249544 4.943131 4.612244 14 H 2.818071 2.177952 3.443286 4.608385 4.941192 15 O 3.893472 3.870729 5.112206 6.051371 6.067167 16 O 3.268370 3.232008 3.928578 4.520058 4.547423 17 S 2.780925 2.752877 3.884301 4.715508 4.733077 18 H 2.146278 3.434927 4.614677 4.852296 4.051071 19 H 3.434203 2.147546 2.715308 4.052523 4.853331 6 7 8 9 10 6 C 0.000000 7 C 2.468359 0.000000 8 C 3.753135 2.824779 0.000000 9 H 3.916195 4.620798 2.687071 0.000000 10 H 3.396472 5.303572 4.603347 2.494556 0.000000 11 H 2.138033 4.600018 5.305096 4.307833 2.464081 12 H 1.089855 2.682844 4.620294 5.005862 4.307846 13 H 3.447989 1.084971 2.707801 4.959906 6.026499 14 H 4.250449 2.720166 1.086985 3.691309 5.557213 15 O 5.148866 3.133512 3.068604 5.484652 7.026949 16 O 3.989650 3.250276 3.172622 4.404265 5.348628 17 S 3.925952 2.400000 2.327555 4.370416 5.679788 18 H 2.714352 1.083571 3.884045 5.554086 5.913801 19 H 4.615387 3.886487 1.084474 2.487010 4.779660 11 12 13 14 15 11 H 0.000000 12 H 2.494483 0.000000 13 H 5.562142 3.697322 0.000000 14 H 6.024480 4.962026 2.190351 0.000000 15 O 7.050257 5.545034 2.751450 2.731849 0.000000 16 O 5.388128 4.500745 3.690366 3.669465 2.565575 17 S 5.704763 4.435905 2.490016 2.471549 1.425938 18 H 4.778071 2.485864 1.796291 3.750620 3.618157 19 H 5.915025 5.554598 3.738370 1.797402 3.527767 16 17 18 19 16 O 0.000000 17 S 1.424143 0.000000 18 H 3.655330 3.010347 0.000000 19 H 3.542138 2.917080 4.927895 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 -0.670133 0.765505 -0.613922 2 6 0 -0.645998 -0.691624 -0.670701 3 6 0 -1.777790 -1.418033 -0.112903 4 6 0 -2.842604 -0.767405 0.416344 5 6 0 -2.868649 0.678730 0.471532 6 6 0 -1.828811 1.405828 -0.004416 7 6 0 0.458138 1.483101 -0.929992 8 6 0 0.512775 -1.339080 -1.038090 9 1 0 -1.740242 -2.506502 -0.154125 10 1 0 -3.700371 -1.307017 0.816410 11 1 0 -3.744920 1.154871 0.910316 12 1 0 -1.830620 2.494885 0.037236 13 1 0 1.163573 1.203240 -1.705363 14 1 0 1.182489 -0.984170 -1.817230 15 8 0 3.127154 0.021152 -0.183032 16 8 0 1.429006 -0.102277 1.736144 17 16 0 1.812190 -0.014743 0.367315 18 1 0 0.557897 2.525358 -0.650933 19 1 0 0.646306 -2.397906 -0.845369 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0097169 0.7004239 0.6534952 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 337.6984138676 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001670 -0.000069 0.000122 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.405555633824E-02 A.U. after 15 cycles NFock= 14 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 0.000078894 -0.000129047 0.000224436 2 6 -0.000105224 0.000062303 -0.000034221 3 6 -0.000007271 0.000034208 -0.000037017 4 6 0.000017287 -0.000009794 -0.000015253 5 6 -0.000018704 -0.000015260 0.000001438 6 6 0.000058960 -0.000011918 -0.000002716 7 6 -0.000976251 0.001088452 0.001014455 8 6 -0.000043977 0.000084255 -0.000010785 9 1 -0.000006785 0.000002580 0.000007915 10 1 0.000000770 -0.000002696 0.000006727 11 1 0.000002451 0.000003104 0.000001680 12 1 0.000004747 -0.000001344 -0.000012695 13 1 -0.000016198 -0.000015620 -0.000001681 14 1 0.000042904 -0.000007887 0.000028087 15 8 0.000017397 0.000038414 -0.000025148 16 8 0.000050026 0.000013561 -0.000020692 17 16 0.000923832 -0.001141032 -0.001119934 18 1 -0.000006641 0.000008338 -0.000018629 19 1 -0.000016218 -0.000000617 0.000014033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141032 RMS 0.000342656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001621874 RMS 0.000166087 Search for a saddle point. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 16 17 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03723 0.00345 0.00691 0.00867 0.01122 Eigenvalues --- 0.01231 0.01586 0.01834 0.02106 0.02306 Eigenvalues --- 0.02578 0.02714 0.02726 0.03045 0.03248 Eigenvalues --- 0.03704 0.03854 0.04432 0.04988 0.05114 Eigenvalues --- 0.05406 0.05865 0.06550 0.10169 0.10763 Eigenvalues --- 0.10930 0.11037 0.11630 0.11914 0.15039 Eigenvalues --- 0.15448 0.16263 0.23918 0.23969 0.25692 Eigenvalues --- 0.25722 0.26291 0.26420 0.27644 0.28096 Eigenvalues --- 0.33012 0.41507 0.45068 0.45504 0.47867 Eigenvalues --- 0.51217 0.51709 0.55480 0.58990 0.74279 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D19 D22 A28 D9 1 0.75926 0.31591 0.29099 -0.20415 -0.13030 D12 D10 D13 A31 D54 1 -0.12851 -0.12789 -0.12610 -0.11507 -0.09817 RFO step: Lambda0=6.306494857D-08 Lambda=-1.01543181D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088288 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75604 0.00004 0.00000 0.00037 0.00037 2.75641 R2 2.75411 0.00003 0.00000 -0.00005 -0.00005 2.75406 R3 2.59646 0.00008 0.00000 0.00012 0.00012 2.59658 R4 2.75133 0.00000 0.00000 0.00010 0.00010 2.75143 R5 2.60270 -0.00009 0.00000 -0.00007 -0.00007 2.60263 R6 2.56143 0.00003 0.00000 0.00005 0.00005 2.56149 R7 2.05960 0.00000 0.00000 0.00003 0.00003 2.05963 R8 2.73523 0.00002 0.00000 0.00005 0.00005 2.73528 R9 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R10 2.56088 -0.00002 0.00000 -0.00004 -0.00004 2.56084 R11 2.05893 0.00000 0.00000 0.00001 0.00001 2.05893 R12 2.05953 0.00000 0.00000 0.00001 0.00001 2.05954 R13 2.05030 0.00001 0.00000 -0.00001 -0.00001 2.05029 R14 4.53534 -0.00162 0.00000 0.00000 0.00000 4.53534 R15 2.04765 -0.00001 0.00000 -0.00008 -0.00008 2.04758 R16 2.05410 -0.00005 0.00000 -0.00028 -0.00028 2.05383 R17 4.39844 -0.00014 0.00000 0.00087 0.00087 4.39931 R18 2.04936 0.00000 0.00000 0.00001 0.00001 2.04937 R19 2.69463 -0.00001 0.00000 -0.00009 -0.00009 2.69454 R20 2.69124 0.00000 0.00000 -0.00006 -0.00006 2.69118 A1 2.05828 0.00003 0.00000 0.00027 0.00027 2.05854 A2 2.09354 -0.00009 0.00000 -0.00055 -0.00055 2.09299 A3 2.11717 0.00006 0.00000 0.00059 0.00059 2.11775 A4 2.06088 -0.00002 0.00000 -0.00034 -0.00034 2.06054 A5 2.08746 -0.00002 0.00000 0.00077 0.00077 2.08823 A6 2.11962 0.00004 0.00000 -0.00043 -0.00043 2.11919 A7 2.11856 -0.00001 0.00000 0.00010 0.00010 2.11866 A8 2.04542 0.00000 0.00000 -0.00006 -0.00006 2.04536 A9 2.11907 0.00001 0.00000 -0.00004 -0.00004 2.11903 A10 2.10436 0.00002 0.00000 0.00009 0.00009 2.10445 A11 2.12249 -0.00001 0.00000 0.00002 0.00002 2.12251 A12 2.05633 -0.00001 0.00000 -0.00011 -0.00011 2.05622 A13 2.10466 0.00000 0.00000 -0.00002 -0.00002 2.10465 A14 2.05607 -0.00001 0.00000 -0.00007 -0.00007 2.05600 A15 2.12244 0.00000 0.00000 0.00009 0.00009 2.12253 A16 2.11903 -0.00002 0.00000 -0.00008 -0.00008 2.11895 A17 2.04467 0.00001 0.00000 -0.00004 -0.00004 2.04463 A18 2.11935 0.00001 0.00000 0.00012 0.00012 2.11947 A19 2.16952 0.00004 0.00000 -0.00003 -0.00003 2.16949 A20 1.58379 0.00008 0.00000 -0.00080 -0.00080 1.58299 A21 2.11615 -0.00004 0.00000 0.00028 0.00028 2.11643 A22 1.42881 0.00002 0.00000 0.00016 0.00015 1.42896 A23 1.95228 -0.00001 0.00000 -0.00009 -0.00009 1.95219 A24 1.99232 -0.00007 0.00000 0.00020 0.00020 1.99253 A25 2.16046 0.00001 0.00000 0.00000 0.00000 2.16046 A26 1.61197 -0.00021 0.00000 -0.00072 -0.00072 1.61124 A27 2.11200 0.00001 0.00000 0.00000 0.00000 2.11200 A28 1.47371 -0.00004 0.00000 -0.00057 -0.00057 1.47313 A29 1.95013 0.00000 0.00000 0.00047 0.00047 1.95060 A30 1.96003 0.00020 0.00000 0.00008 0.00008 1.96011 A31 1.28048 0.00024 0.00000 0.00011 0.00011 1.28059 A32 1.87124 -0.00007 0.00000 0.00020 0.00020 1.87144 A33 1.98899 -0.00004 0.00000 -0.00042 -0.00042 1.98857 A34 1.87141 -0.00009 0.00000 -0.00066 -0.00066 1.87075 A35 1.97706 -0.00006 0.00000 -0.00047 -0.00047 1.97659 A36 2.24035 0.00008 0.00000 0.00083 0.00083 2.24118 D1 -0.00257 -0.00006 0.00000 0.00018 0.00018 -0.00240 D2 -2.96030 -0.00005 0.00000 0.00023 0.00023 -2.96007 D3 2.96112 -0.00006 0.00000 0.00216 0.00216 2.96329 D4 0.00340 -0.00004 0.00000 0.00221 0.00221 0.00561 D5 -0.02411 0.00004 0.00000 0.00018 0.00018 -0.02393 D6 3.13472 0.00002 0.00000 0.00040 0.00040 3.13513 D7 -2.98527 0.00005 0.00000 -0.00171 -0.00171 -2.98699 D8 0.17356 0.00003 0.00000 -0.00149 -0.00149 0.17207 D9 0.63156 -0.00001 0.00000 -0.00233 -0.00233 0.62923 D10 -0.77605 -0.00008 0.00000 -0.00197 -0.00197 -0.77802 D11 -2.85492 -0.00003 0.00000 -0.00175 -0.00175 -2.85668 D12 -2.69405 -0.00001 0.00000 -0.00031 -0.00031 -2.69437 D13 2.18152 -0.00007 0.00000 0.00005 0.00005 2.18157 D14 0.10265 -0.00003 0.00000 0.00026 0.00026 0.10291 D15 0.02784 0.00005 0.00000 -0.00027 -0.00027 0.02756 D16 -3.13132 0.00003 0.00000 -0.00010 -0.00010 -3.13142 D17 2.98200 0.00003 0.00000 -0.00019 -0.00019 2.98181 D18 -0.17716 0.00001 0.00000 -0.00001 -0.00001 -0.17717 D19 -0.67802 -0.00002 0.00000 0.00020 0.00020 -0.67782 D20 0.80349 -0.00021 0.00000 -0.00098 -0.00098 0.80252 D21 2.86120 -0.00012 0.00000 -0.00139 -0.00139 2.85980 D22 2.65380 -0.00001 0.00000 0.00023 0.00023 2.65404 D23 -2.14787 -0.00019 0.00000 -0.00094 -0.00094 -2.14881 D24 -0.09017 -0.00010 0.00000 -0.00136 -0.00136 -0.09153 D25 -0.02694 -0.00001 0.00000 0.00002 0.00002 -0.02693 D26 3.11965 -0.00001 0.00000 0.00011 0.00012 3.11976 D27 3.13296 0.00001 0.00000 -0.00017 -0.00017 3.13279 D28 -0.00364 0.00001 0.00000 -0.00007 -0.00007 -0.00370 D29 -0.00050 -0.00002 0.00000 0.00035 0.00035 -0.00015 D30 -3.13691 0.00000 0.00000 0.00007 0.00007 -3.13684 D31 3.13628 -0.00001 0.00000 0.00025 0.00025 3.13653 D32 -0.00014 0.00000 0.00000 -0.00002 -0.00002 -0.00016 D33 0.02632 0.00000 0.00000 -0.00045 -0.00045 0.02588 D34 -3.13324 0.00002 0.00000 -0.00068 -0.00068 -3.13393 D35 -3.12064 -0.00001 0.00000 -0.00016 -0.00016 -3.12080 D36 0.00297 0.00001 0.00000 -0.00039 -0.00039 0.00258 D37 0.87655 0.00005 0.00000 0.00115 0.00115 0.87770 D38 2.68042 0.00003 0.00000 0.00042 0.00042 2.68084 D39 -1.01845 0.00002 0.00000 0.00156 0.00156 -1.01689 D40 -1.29773 0.00002 0.00000 0.00106 0.00106 -1.29666 D41 0.50614 0.00000 0.00000 0.00033 0.00033 0.50648 D42 3.09045 -0.00001 0.00000 0.00147 0.00147 3.09193 D43 3.05916 0.00003 0.00000 0.00110 0.00110 3.06026 D44 -1.42015 0.00001 0.00000 0.00037 0.00037 -1.41979 D45 1.16416 0.00000 0.00000 0.00151 0.00151 1.16566 D46 -0.87712 -0.00007 0.00000 0.00001 0.00001 -0.87711 D47 -2.68077 -0.00007 0.00000 -0.00039 -0.00039 -2.68116 D48 1.03303 -0.00001 0.00000 -0.00033 -0.00033 1.03270 D49 1.28224 -0.00004 0.00000 0.00009 0.00009 1.28233 D50 -0.52140 -0.00004 0.00000 -0.00031 -0.00031 -0.52172 D51 -3.09079 0.00002 0.00000 -0.00025 -0.00025 -3.09105 D52 -3.05953 -0.00004 0.00000 0.00037 0.00037 -3.05916 D53 1.42001 -0.00004 0.00000 -0.00003 -0.00003 1.41998 D54 -1.14938 0.00002 0.00000 0.00003 0.00003 -1.14935 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003789 0.001800 NO RMS Displacement 0.000883 0.001200 YES Predicted change in Energy=-4.757377D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466751 -0.461898 -0.454067 2 6 0 0.511612 0.995664 -0.420923 3 6 0 1.708536 1.632146 0.110281 4 6 0 2.768293 0.900816 0.533832 5 6 0 2.725454 -0.545601 0.499864 6 6 0 1.625215 -1.192372 0.044272 7 6 0 -0.711839 -1.104828 -0.746601 8 6 0 -0.632361 1.718460 -0.677273 9 1 0 1.722968 2.721622 0.137444 10 1 0 3.673469 1.373804 0.913241 11 1 0 3.600743 -1.088384 0.855331 12 1 0 1.575311 -2.280799 0.019211 13 1 0 -1.445276 -0.742756 -1.459429 14 1 0 -1.362901 1.445368 -1.434208 15 8 0 -3.257303 0.427812 0.249212 16 8 0 -1.446772 0.348316 2.065831 17 16 0 -1.912853 0.366849 0.720277 18 1 0 -0.847650 -2.157267 -0.527590 19 1 0 -0.701592 2.767632 -0.411687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458628 0.000000 3 C 2.499108 1.455992 0.000000 4 C 2.851321 2.452175 1.355480 0.000000 5 C 2.453310 2.850341 2.434848 1.447450 0.000000 6 C 1.457386 2.498803 2.826518 2.434693 1.355139 7 C 1.374049 2.452542 3.752798 4.215855 3.698837 8 C 2.451903 1.377253 2.471334 3.701320 4.217410 9 H 3.473149 2.181304 1.089909 2.136624 3.436724 10 H 3.939844 3.452582 2.138328 1.089501 2.180305 11 H 3.453826 3.938884 3.396592 2.180195 1.089541 12 H 2.182040 3.472806 3.916272 3.436672 2.136532 13 H 2.178413 2.816027 4.248609 4.942528 4.612233 14 H 2.818859 2.177792 3.442972 4.608305 4.941583 15 O 3.892912 3.869918 5.111681 6.050831 6.066609 16 O 3.266176 3.230832 3.927896 4.518745 4.545197 17 S 2.780004 2.752413 3.884266 4.715189 4.732340 18 H 2.146469 3.435104 4.615259 4.853198 4.052184 19 H 3.434631 2.147516 2.714866 4.052051 4.853153 6 7 8 9 10 6 C 0.000000 7 C 2.468799 0.000000 8 C 3.753694 2.825257 0.000000 9 H 3.916322 4.620773 2.686573 0.000000 10 H 3.396426 5.303737 4.603118 2.494579 0.000000 11 H 2.138069 4.600524 5.305320 4.307847 2.463943 12 H 1.089859 2.683363 4.620929 5.005996 4.307863 13 H 3.448360 1.084964 2.707432 4.958799 6.025856 14 H 4.251166 2.720328 1.086838 3.690732 5.557037 15 O 5.148396 3.133691 3.068301 5.484265 7.026481 16 O 3.987171 3.249851 3.172567 4.404374 5.347613 17 S 3.925058 2.400000 2.328016 4.370794 5.679629 18 H 2.715347 1.083530 3.884587 5.554629 5.914809 19 H 4.615579 3.886929 1.084477 2.486394 4.779053 11 12 13 14 15 11 H 0.000000 12 H 2.494659 0.000000 13 H 5.562362 3.698094 0.000000 14 H 6.024919 4.962846 2.189820 0.000000 15 O 7.049754 5.544695 2.751931 2.730950 0.000000 16 O 5.385799 4.498210 3.690244 3.668901 2.566018 17 S 5.704006 4.434955 2.490175 2.471327 1.425891 18 H 4.779453 2.486964 1.796196 3.750523 3.618354 19 H 5.914752 5.554874 3.738136 1.797570 3.527493 16 17 18 19 16 O 0.000000 17 S 1.424110 0.000000 18 H 3.655506 3.010480 0.000000 19 H 3.542102 2.917577 4.928428 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 -0.669578 0.765009 -0.614001 2 6 0 -0.645447 -0.692339 -0.670135 3 6 0 -1.777755 -1.418073 -0.112369 4 6 0 -2.842522 -0.766886 0.416357 5 6 0 -2.868208 0.679301 0.471085 6 6 0 -1.828227 1.405960 -0.005159 7 6 0 0.458523 1.481914 -0.932507 8 6 0 0.512970 -1.340902 -1.036553 9 1 0 -1.740530 -2.506587 -0.153041 10 1 0 -3.700559 -1.306055 0.816460 11 1 0 -3.744485 1.155737 0.909545 12 1 0 -1.829908 2.495058 0.035510 13 1 0 1.163550 1.200105 -1.707535 14 1 0 1.183312 -0.986969 -1.815392 15 8 0 3.126952 0.020054 -0.182524 16 8 0 1.427341 -0.099533 1.736192 17 16 0 1.811923 -0.014040 0.367660 18 1 0 0.558848 2.524711 -0.655835 19 1 0 0.646124 -2.399429 -0.841921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0094915 0.7006089 0.6536515 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 337.7073579944 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000573 0.000084 0.000035 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.405513944753E-02 A.U. after 14 cycles NFock= 13 Conv=0.60D-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 -0.000080088 -0.000060525 -0.000046427 2 6 -0.000005462 0.000049555 0.000055010 3 6 0.000040395 0.000006386 0.000014098 4 6 -0.000028369 0.000016589 -0.000009142 5 6 -0.000008856 -0.000001755 -0.000015606 6 6 0.000007913 -0.000006198 0.000001656 7 6 -0.000805836 0.001099641 0.001082140 8 6 0.000040207 -0.000018438 0.000028887 9 1 0.000001346 -0.000003685 0.000002613 10 1 -0.000003346 0.000002333 0.000000002 11 1 -0.000002905 -0.000001536 -0.000000352 12 1 0.000000153 0.000002854 0.000004467 13 1 -0.000015829 -0.000011510 -0.000004653 14 1 -0.000008497 0.000003683 -0.000018495 15 8 -0.000001179 0.000024475 0.000003301 16 8 0.000014010 0.000007469 0.000000130 17 16 0.000858681 -0.001113049 -0.001071899 18 1 0.000004988 0.000002155 0.000005319 19 1 -0.000007327 0.000001556 -0.000031050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113049 RMS 0.000329317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001565598 RMS 0.000158161 Search for a saddle point. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 16 17 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03602 0.00539 0.00628 0.00906 0.01095 Eigenvalues --- 0.01232 0.01564 0.01917 0.02113 0.02305 Eigenvalues --- 0.02578 0.02714 0.02730 0.03045 0.03215 Eigenvalues --- 0.03723 0.03809 0.04428 0.04981 0.05092 Eigenvalues --- 0.05316 0.05841 0.06393 0.10143 0.10809 Eigenvalues --- 0.10937 0.11106 0.11593 0.11951 0.15037 Eigenvalues --- 0.15450 0.16261 0.23921 0.23983 0.25695 Eigenvalues --- 0.25737 0.26289 0.26421 0.27643 0.28096 Eigenvalues --- 0.33002 0.41573 0.45070 0.45617 0.47867 Eigenvalues --- 0.51284 0.51719 0.55589 0.59134 0.74410 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D19 D22 A28 D9 1 0.75607 0.31901 0.28590 -0.20279 -0.14516 D10 D12 D13 A31 A26 1 -0.13243 -0.13210 -0.11936 -0.10997 -0.09023 RFO step: Lambda0=4.205371325D-09 Lambda=-1.66070165D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038643 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75641 -0.00006 0.00000 0.00006 0.00006 2.75647 R2 2.75406 -0.00001 0.00000 0.00000 0.00000 2.75406 R3 2.59658 -0.00008 0.00000 -0.00010 -0.00010 2.59648 R4 2.75143 0.00001 0.00000 -0.00003 -0.00003 2.75139 R5 2.60263 -0.00010 0.00000 -0.00002 -0.00002 2.60261 R6 2.56149 -0.00003 0.00000 -0.00004 -0.00004 2.56145 R7 2.05963 0.00000 0.00000 -0.00002 -0.00002 2.05961 R8 2.73528 0.00001 0.00000 -0.00002 -0.00002 2.73527 R9 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R10 2.56084 -0.00001 0.00000 0.00001 0.00001 2.56085 R11 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R12 2.05954 0.00000 0.00000 -0.00001 -0.00001 2.05952 R13 2.05029 0.00001 0.00000 0.00002 0.00002 2.05031 R14 4.53534 -0.00157 0.00000 0.00000 0.00000 4.53534 R15 2.04758 0.00000 0.00000 0.00002 0.00002 2.04759 R16 2.05383 0.00002 0.00000 0.00009 0.00009 2.05392 R17 4.39931 -0.00006 0.00000 -0.00039 -0.00039 4.39892 R18 2.04937 -0.00001 0.00000 -0.00003 -0.00003 2.04934 R19 2.69454 0.00000 0.00000 -0.00001 -0.00001 2.69453 R20 2.69118 0.00000 0.00000 0.00001 0.00001 2.69119 A1 2.05854 0.00000 0.00000 -0.00010 -0.00010 2.05845 A2 2.09299 0.00000 0.00000 0.00016 0.00015 2.09315 A3 2.11775 -0.00001 0.00000 -0.00008 -0.00008 2.11767 A4 2.06054 0.00002 0.00000 0.00011 0.00011 2.06065 A5 2.08823 -0.00012 0.00000 -0.00024 -0.00024 2.08799 A6 2.11919 0.00010 0.00000 0.00017 0.00017 2.11935 A7 2.11866 -0.00002 0.00000 -0.00007 -0.00007 2.11859 A8 2.04536 0.00001 0.00000 0.00003 0.00003 2.04539 A9 2.11903 0.00001 0.00000 0.00004 0.00004 2.11908 A10 2.10445 0.00000 0.00000 0.00001 0.00001 2.10445 A11 2.12251 0.00000 0.00000 -0.00001 -0.00001 2.12249 A12 2.05622 0.00000 0.00000 0.00001 0.00001 2.05623 A13 2.10465 0.00001 0.00000 0.00004 0.00004 2.10469 A14 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 A15 2.12253 -0.00001 0.00000 -0.00004 -0.00004 2.12249 A16 2.11895 -0.00001 0.00000 0.00000 0.00000 2.11895 A17 2.04463 0.00001 0.00000 0.00002 0.00002 2.04465 A18 2.11947 0.00001 0.00000 -0.00001 -0.00001 2.11945 A19 2.16949 0.00003 0.00000 0.00011 0.00011 2.16960 A20 1.58299 0.00012 0.00000 -0.00010 -0.00010 1.58289 A21 2.11643 -0.00004 0.00000 -0.00007 -0.00007 2.11636 A22 1.42896 0.00000 0.00000 0.00010 0.00010 1.42906 A23 1.95219 0.00000 0.00000 -0.00004 -0.00004 1.95215 A24 1.99253 -0.00009 0.00000 0.00005 0.00005 1.99257 A25 2.16046 0.00003 0.00000 -0.00004 -0.00004 2.16042 A26 1.61124 -0.00015 0.00000 -0.00006 -0.00006 1.61118 A27 2.11200 -0.00001 0.00000 0.00017 0.00017 2.11217 A28 1.47313 -0.00004 0.00000 0.00030 0.00030 1.47344 A29 1.95060 -0.00001 0.00000 -0.00026 -0.00026 1.95034 A30 1.96011 0.00018 0.00000 0.00011 0.00011 1.96022 A31 1.28059 0.00016 0.00000 0.00001 0.00001 1.28060 A32 1.87144 -0.00005 0.00000 0.00080 0.00080 1.87224 A33 1.98857 0.00000 0.00000 -0.00053 -0.00053 1.98804 A34 1.87075 -0.00004 0.00000 -0.00010 -0.00010 1.87065 A35 1.97659 -0.00004 0.00000 -0.00013 -0.00013 1.97646 A36 2.24118 0.00003 0.00000 -0.00002 -0.00002 2.24115 D1 -0.00240 -0.00005 0.00000 -0.00008 -0.00008 -0.00248 D2 -2.96007 -0.00006 0.00000 -0.00035 -0.00035 -2.96042 D3 2.96329 -0.00008 0.00000 -0.00025 -0.00025 2.96304 D4 0.00561 -0.00009 0.00000 -0.00051 -0.00051 0.00510 D5 -0.02393 0.00003 0.00000 -0.00013 -0.00013 -0.02406 D6 3.13513 0.00001 0.00000 -0.00015 -0.00015 3.13497 D7 -2.98699 0.00006 0.00000 0.00001 0.00001 -2.98697 D8 0.17207 0.00003 0.00000 -0.00001 -0.00001 0.17206 D9 0.62923 0.00002 0.00000 0.00032 0.00032 0.62956 D10 -0.77802 -0.00006 0.00000 0.00028 0.00028 -0.77774 D11 -2.85668 -0.00002 0.00000 0.00032 0.00032 -2.85636 D12 -2.69437 -0.00001 0.00000 0.00015 0.00015 -2.69421 D13 2.18157 -0.00009 0.00000 0.00011 0.00011 2.18168 D14 0.10291 -0.00005 0.00000 0.00015 0.00015 0.10305 D15 0.02756 0.00004 0.00000 0.00020 0.00020 0.02776 D16 -3.13142 0.00002 0.00000 0.00024 0.00024 -3.13118 D17 2.98181 0.00002 0.00000 0.00042 0.00042 2.98223 D18 -0.17717 0.00000 0.00000 0.00046 0.00046 -0.17671 D19 -0.67782 -0.00003 0.00000 0.00013 0.00013 -0.67769 D20 0.80252 -0.00018 0.00000 0.00045 0.00045 0.80297 D21 2.85980 -0.00007 0.00000 0.00060 0.00060 2.86040 D22 2.65404 -0.00002 0.00000 -0.00014 -0.00014 2.65390 D23 -2.14881 -0.00017 0.00000 0.00019 0.00019 -2.14863 D24 -0.09153 -0.00006 0.00000 0.00033 0.00033 -0.09119 D25 -0.02693 -0.00001 0.00000 -0.00010 -0.00010 -0.02703 D26 3.11976 -0.00001 0.00000 -0.00013 -0.00013 3.11964 D27 3.13279 0.00001 0.00000 -0.00014 -0.00014 3.13264 D28 -0.00370 0.00001 0.00000 -0.00017 -0.00017 -0.00388 D29 -0.00015 -0.00002 0.00000 -0.00012 -0.00012 -0.00027 D30 -3.13684 0.00000 0.00000 -0.00004 -0.00004 -3.13689 D31 3.13653 -0.00001 0.00000 -0.00009 -0.00009 3.13644 D32 -0.00016 0.00001 0.00000 -0.00002 -0.00002 -0.00018 D33 0.02588 0.00001 0.00000 0.00024 0.00024 0.02611 D34 -3.13393 0.00003 0.00000 0.00026 0.00026 -3.13367 D35 -3.12080 -0.00001 0.00000 0.00016 0.00016 -3.12065 D36 0.00258 0.00001 0.00000 0.00018 0.00018 0.00276 D37 0.87770 0.00001 0.00000 -0.00001 -0.00001 0.87769 D38 2.68084 0.00002 0.00000 -0.00030 -0.00030 2.68054 D39 -1.01689 0.00000 0.00000 0.00004 0.00004 -1.01685 D40 -1.29666 0.00000 0.00000 -0.00013 -0.00013 -1.29679 D41 0.50648 0.00001 0.00000 -0.00042 -0.00042 0.50606 D42 3.09193 -0.00001 0.00000 -0.00008 -0.00008 3.09185 D43 3.06026 0.00000 0.00000 -0.00013 -0.00013 3.06013 D44 -1.41979 0.00001 0.00000 -0.00042 -0.00042 -1.42020 D45 1.16566 -0.00001 0.00000 -0.00008 -0.00008 1.16559 D46 -0.87711 -0.00008 0.00000 -0.00028 -0.00028 -0.87739 D47 -2.68116 -0.00007 0.00000 -0.00116 -0.00116 -2.68231 D48 1.03270 -0.00002 0.00000 -0.00083 -0.00083 1.03186 D49 1.28233 -0.00003 0.00000 -0.00031 -0.00031 1.28202 D50 -0.52172 -0.00002 0.00000 -0.00119 -0.00119 -0.52291 D51 -3.09105 0.00003 0.00000 -0.00087 -0.00087 -3.09192 D52 -3.05916 -0.00005 0.00000 -0.00047 -0.00047 -3.05963 D53 1.41998 -0.00004 0.00000 -0.00135 -0.00135 1.41863 D54 -1.14935 0.00001 0.00000 -0.00103 -0.00103 -1.15038 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002048 0.001800 NO RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-8.090821D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466691 -0.461897 -0.454132 2 6 0 0.511593 0.995688 -0.420743 3 6 0 1.708392 1.632188 0.110669 4 6 0 2.768181 0.900824 0.534018 5 6 0 2.725425 -0.545579 0.499723 6 6 0 1.625182 -1.192362 0.044150 7 6 0 -0.711812 -1.104913 -0.746590 8 6 0 -0.632417 1.718283 -0.677454 9 1 0 1.722675 2.721647 0.138186 10 1 0 3.673347 1.373786 0.913486 11 1 0 3.600773 -1.088387 0.855006 12 1 0 1.575305 -2.280785 0.019094 13 1 0 -1.445329 -0.743076 -1.459469 14 1 0 -1.362681 1.445017 -1.434662 15 8 0 -3.257364 0.428896 0.249798 16 8 0 -1.446009 0.348102 2.065519 17 16 0 -1.912728 0.366949 0.720183 18 1 0 -0.847494 -2.157343 -0.527409 19 1 0 -0.701926 2.767546 -0.412356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458659 0.000000 3 C 2.499202 1.455974 0.000000 4 C 2.851369 2.452093 1.355459 0.000000 5 C 2.453308 2.850231 2.434828 1.447441 0.000000 6 C 1.457383 2.498754 2.826558 2.434717 1.355142 7 C 1.373998 2.452635 3.752866 4.215838 3.698750 8 C 2.451754 1.377244 2.471424 3.701347 4.217336 9 H 3.473224 2.181297 1.089900 2.136624 3.436711 10 H 3.939892 3.452509 2.138301 1.089502 2.180302 11 H 3.453809 3.938774 3.396567 2.180185 1.089541 12 H 2.182045 3.472783 3.916307 3.436676 2.136521 13 H 2.178437 2.816344 4.248902 4.942678 4.612226 14 H 2.818575 2.177804 3.443046 4.608239 4.941349 15 O 3.893279 3.869873 5.111361 6.050677 6.066782 16 O 3.265450 3.230027 3.926902 4.517787 4.544365 17 S 2.779863 2.752155 3.883922 4.714933 4.732206 18 H 2.146390 3.435127 4.615219 4.853053 4.051980 19 H 3.434634 2.147598 2.715184 4.052396 4.853393 6 7 8 9 10 6 C 0.000000 7 C 2.468696 0.000000 8 C 3.753575 2.825158 0.000000 9 H 3.916352 4.620835 2.686720 0.000000 10 H 3.396445 5.303717 4.603191 2.494582 0.000000 11 H 2.138049 4.600409 5.305254 4.307835 2.463937 12 H 1.089853 2.683253 4.620796 5.006019 4.307855 13 H 3.448300 1.084975 2.707519 4.959138 6.026016 14 H 4.250880 2.720151 1.086887 3.690942 5.557018 15 O 5.148790 3.134517 3.068006 5.483608 7.026241 16 O 3.986374 3.249347 3.172259 4.403281 5.346683 17 S 3.924956 2.400000 2.327808 4.370295 5.679377 18 H 2.715142 1.083540 3.884488 5.554577 5.914648 19 H 4.615702 3.886869 1.084464 2.486743 4.779480 11 12 13 14 15 11 H 0.000000 12 H 2.494610 0.000000 13 H 5.562300 3.697963 0.000000 14 H 6.024665 4.962537 2.189794 0.000000 15 O 7.049998 5.545295 2.752923 2.731252 0.000000 16 O 5.385058 4.497471 3.690015 3.668983 2.566005 17 S 5.703935 4.434907 2.490281 2.471465 1.425885 18 H 4.779206 2.486737 1.796189 3.750403 3.619414 19 H 5.915035 5.554960 3.738122 1.797439 3.526755 16 17 18 19 16 O 0.000000 17 S 1.424118 0.000000 18 H 3.654963 3.010524 0.000000 19 H 3.542208 2.917457 4.928383 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 -0.669544 0.765088 -0.614022 2 6 0 -0.645259 -0.692291 -0.670083 3 6 0 -1.777363 -1.418252 -0.112246 4 6 0 -2.842273 -0.767213 0.416320 5 6 0 -2.868238 0.678966 0.470896 6 6 0 -1.828323 1.405819 -0.005202 7 6 0 0.458396 1.482244 -0.932314 8 6 0 0.513255 -1.340445 -1.036884 9 1 0 -1.739834 -2.506754 -0.152701 10 1 0 -3.700248 -1.306509 0.816387 11 1 0 -3.744660 1.155278 0.909202 12 1 0 -1.830163 2.494907 0.035601 13 1 0 1.163552 1.200852 -1.707392 14 1 0 1.183284 -0.986163 -1.815901 15 8 0 3.127150 0.019422 -0.181912 16 8 0 1.426547 -0.099292 1.735961 17 16 0 1.811833 -0.013883 0.367615 18 1 0 0.558468 2.524995 -0.655339 19 1 0 0.646782 -2.399027 -0.842880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0096295 0.7006798 0.6537017 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 337.7131820286 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 0.000036 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.405503513804E-02 A.U. after 11 cycles NFock= 10 Conv=0.95D-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 -0.000001414 -0.000017924 -0.000001448 2 6 -0.000016276 0.000011699 0.000014296 3 6 0.000007719 0.000009511 0.000004763 4 6 -0.000001177 0.000006345 -0.000005911 5 6 -0.000006038 -0.000009567 -0.000009379 6 6 0.000017533 -0.000003309 0.000004073 7 6 -0.000879281 0.001084165 0.001063155 8 6 0.000009534 0.000003634 0.000007811 9 1 0.000001619 0.000000166 -0.000000644 10 1 -0.000002241 0.000001189 0.000003829 11 1 -0.000001557 -0.000001007 0.000002016 12 1 0.000002059 -0.000000245 0.000000007 13 1 -0.000009479 -0.000008121 0.000002366 14 1 0.000001916 -0.000001096 -0.000002286 15 8 -0.000003531 0.000013546 -0.000001381 16 8 0.000007073 0.000007580 0.000006966 17 16 0.000870521 -0.001099567 -0.001079082 18 1 0.000003529 0.000000251 0.000000556 19 1 -0.000000511 0.000002749 -0.000009706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099567 RMS 0.000330143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001567078 RMS 0.000157953 Search for a saddle point. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 16 17 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03504 0.00497 0.00686 0.00894 0.01093 Eigenvalues --- 0.01232 0.01511 0.01921 0.02081 0.02305 Eigenvalues --- 0.02562 0.02715 0.02729 0.03037 0.03104 Eigenvalues --- 0.03560 0.03778 0.04422 0.04977 0.05071 Eigenvalues --- 0.05250 0.05801 0.06337 0.10125 0.10821 Eigenvalues --- 0.10939 0.11144 0.11601 0.11979 0.15036 Eigenvalues --- 0.15453 0.16252 0.23923 0.23987 0.25698 Eigenvalues --- 0.25742 0.26289 0.26421 0.27644 0.28096 Eigenvalues --- 0.32989 0.41623 0.45070 0.45718 0.47866 Eigenvalues --- 0.51339 0.51726 0.55689 0.59277 0.74520 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D19 D22 A28 D9 1 0.75223 0.32462 0.28278 -0.20246 -0.14706 D10 D12 D13 A31 D54 1 -0.13027 -0.12814 -0.11135 -0.10711 -0.09667 RFO step: Lambda0=1.225957547D-09 Lambda=-5.04668505D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032268 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75647 -0.00008 0.00000 0.00002 0.00002 2.75648 R2 2.75406 0.00001 0.00000 0.00001 0.00001 2.75406 R3 2.59648 -0.00001 0.00000 0.00006 0.00006 2.59654 R4 2.75139 0.00001 0.00000 -0.00001 -0.00001 2.75138 R5 2.60261 -0.00008 0.00000 0.00004 0.00004 2.60265 R6 2.56145 0.00000 0.00000 0.00001 0.00001 2.56146 R7 2.05961 0.00000 0.00000 0.00000 0.00000 2.05961 R8 2.73527 0.00001 0.00000 0.00000 0.00000 2.73527 R9 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R10 2.56085 -0.00001 0.00000 -0.00001 -0.00001 2.56083 R11 2.05893 0.00000 0.00000 0.00000 0.00000 2.05894 R12 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R13 2.05031 0.00000 0.00000 -0.00001 -0.00001 2.05030 R14 4.53534 -0.00157 0.00000 0.00000 0.00000 4.53534 R15 2.04759 0.00000 0.00000 0.00001 0.00001 2.04761 R16 2.05392 0.00000 0.00000 0.00002 0.00002 2.05394 R17 4.39892 -0.00007 0.00000 -0.00037 -0.00037 4.39855 R18 2.04934 0.00000 0.00000 -0.00001 -0.00001 2.04933 R19 2.69453 0.00000 0.00000 0.00001 0.00001 2.69454 R20 2.69119 0.00001 0.00000 0.00003 0.00003 2.69123 A1 2.05845 0.00002 0.00000 -0.00001 -0.00001 2.05844 A2 2.09315 -0.00003 0.00000 -0.00004 -0.00004 2.09311 A3 2.11767 0.00001 0.00000 0.00005 0.00005 2.11772 A4 2.06065 0.00001 0.00000 0.00003 0.00003 2.06069 A5 2.08799 -0.00010 0.00000 -0.00002 -0.00002 2.08797 A6 2.11935 0.00009 0.00000 0.00003 0.00003 2.11938 A7 2.11859 -0.00001 0.00000 -0.00004 -0.00004 2.11855 A8 2.04539 0.00001 0.00000 0.00003 0.00003 2.04542 A9 2.11908 0.00001 0.00000 0.00001 0.00001 2.11908 A10 2.10445 0.00000 0.00000 0.00001 0.00001 2.10447 A11 2.12249 0.00000 0.00000 -0.00002 -0.00002 2.12247 A12 2.05623 0.00000 0.00000 0.00001 0.00001 2.05623 A13 2.10469 0.00000 0.00000 0.00002 0.00002 2.10471 A14 2.05600 0.00000 0.00000 0.00000 0.00000 2.05599 A15 2.12249 0.00000 0.00000 -0.00002 -0.00002 2.12247 A16 2.11895 -0.00001 0.00000 -0.00002 -0.00002 2.11893 A17 2.04465 0.00001 0.00000 0.00003 0.00003 2.04468 A18 2.11945 0.00001 0.00000 -0.00001 -0.00001 2.11945 A19 2.16960 0.00003 0.00000 0.00017 0.00017 2.16977 A20 1.58289 0.00013 0.00000 0.00002 0.00002 1.58292 A21 2.11636 -0.00004 0.00000 -0.00012 -0.00012 2.11624 A22 1.42906 -0.00001 0.00000 -0.00009 -0.00009 1.42897 A23 1.95215 0.00000 0.00000 -0.00005 -0.00005 1.95209 A24 1.99257 -0.00009 0.00000 0.00015 0.00015 1.99272 A25 2.16042 0.00002 0.00000 -0.00014 -0.00014 2.16028 A26 1.61118 -0.00014 0.00000 -0.00005 -0.00005 1.61113 A27 2.11217 -0.00001 0.00000 0.00013 0.00013 2.11230 A28 1.47344 -0.00005 0.00000 0.00016 0.00016 1.47359 A29 1.95034 0.00000 0.00000 -0.00009 -0.00009 1.95025 A30 1.96022 0.00017 0.00000 0.00012 0.00012 1.96034 A31 1.28060 0.00016 0.00000 0.00004 0.00004 1.28064 A32 1.87224 -0.00006 0.00000 0.00052 0.00052 1.87276 A33 1.98804 0.00000 0.00000 -0.00021 -0.00021 1.98783 A34 1.87065 -0.00004 0.00000 -0.00021 -0.00021 1.87044 A35 1.97646 -0.00004 0.00000 -0.00005 -0.00005 1.97641 A36 2.24115 0.00003 0.00000 -0.00005 -0.00005 2.24111 D1 -0.00248 -0.00005 0.00000 -0.00024 -0.00024 -0.00272 D2 -2.96042 -0.00005 0.00000 -0.00049 -0.00049 -2.96091 D3 2.96304 -0.00008 0.00000 -0.00020 -0.00020 2.96284 D4 0.00510 -0.00008 0.00000 -0.00044 -0.00044 0.00466 D5 -0.02406 0.00003 0.00000 0.00013 0.00013 -0.02393 D6 3.13497 0.00001 0.00000 0.00011 0.00011 3.13508 D7 -2.98697 0.00006 0.00000 0.00009 0.00009 -2.98688 D8 0.17206 0.00004 0.00000 0.00007 0.00007 0.17213 D9 0.62956 0.00001 0.00000 0.00020 0.00020 0.62976 D10 -0.77774 -0.00006 0.00000 0.00032 0.00032 -0.77742 D11 -2.85636 -0.00003 0.00000 0.00016 0.00016 -2.85620 D12 -2.69421 -0.00001 0.00000 0.00025 0.00025 -2.69396 D13 2.18168 -0.00009 0.00000 0.00036 0.00036 2.18204 D14 0.10305 -0.00005 0.00000 0.00020 0.00020 0.10326 D15 0.02776 0.00004 0.00000 0.00018 0.00018 0.02794 D16 -3.13118 0.00002 0.00000 0.00016 0.00016 -3.13102 D17 2.98223 0.00002 0.00000 0.00042 0.00042 2.98265 D18 -0.17671 0.00000 0.00000 0.00041 0.00041 -0.17631 D19 -0.67769 -0.00003 0.00000 0.00016 0.00016 -0.67753 D20 0.80297 -0.00018 0.00000 0.00032 0.00032 0.80329 D21 2.86040 -0.00008 0.00000 0.00048 0.00048 2.86088 D22 2.65390 -0.00002 0.00000 -0.00009 -0.00009 2.65380 D23 -2.14863 -0.00017 0.00000 0.00006 0.00006 -2.14856 D24 -0.09119 -0.00007 0.00000 0.00022 0.00022 -0.09097 D25 -0.02703 -0.00001 0.00000 0.00001 0.00001 -0.02701 D26 3.11964 -0.00001 0.00000 0.00011 0.00011 3.11975 D27 3.13264 0.00001 0.00000 0.00003 0.00003 3.13268 D28 -0.00388 0.00001 0.00000 0.00013 0.00013 -0.00375 D29 -0.00027 -0.00002 0.00000 -0.00014 -0.00014 -0.00041 D30 -3.13689 0.00000 0.00000 -0.00003 -0.00003 -3.13692 D31 3.13644 -0.00001 0.00000 -0.00023 -0.00023 3.13621 D32 -0.00018 0.00000 0.00000 -0.00013 -0.00013 -0.00031 D33 0.02611 0.00001 0.00000 0.00006 0.00006 0.02618 D34 -3.13367 0.00003 0.00000 0.00008 0.00008 -3.13358 D35 -3.12065 -0.00001 0.00000 -0.00005 -0.00005 -3.12069 D36 0.00276 0.00001 0.00000 -0.00002 -0.00002 0.00274 D37 0.87769 0.00002 0.00000 -0.00003 -0.00003 0.87766 D38 2.68054 0.00002 0.00000 -0.00037 -0.00037 2.68017 D39 -1.01685 0.00000 0.00000 -0.00002 -0.00002 -1.01687 D40 -1.29679 0.00001 0.00000 -0.00020 -0.00020 -1.29699 D41 0.50606 0.00001 0.00000 -0.00054 -0.00054 0.50552 D42 3.09185 -0.00002 0.00000 -0.00019 -0.00019 3.09166 D43 3.06013 0.00001 0.00000 -0.00011 -0.00011 3.06003 D44 -1.42020 0.00002 0.00000 -0.00045 -0.00045 -1.42065 D45 1.16559 -0.00001 0.00000 -0.00010 -0.00010 1.16549 D46 -0.87739 -0.00007 0.00000 -0.00011 -0.00011 -0.87750 D47 -2.68231 -0.00006 0.00000 -0.00073 -0.00073 -2.68304 D48 1.03186 -0.00001 0.00000 -0.00032 -0.00032 1.03154 D49 1.28202 -0.00003 0.00000 -0.00025 -0.00025 1.28177 D50 -0.52291 -0.00002 0.00000 -0.00087 -0.00087 -0.52378 D51 -3.09192 0.00003 0.00000 -0.00046 -0.00046 -3.09238 D52 -3.05963 -0.00005 0.00000 -0.00027 -0.00027 -3.05990 D53 1.41863 -0.00003 0.00000 -0.00089 -0.00089 1.41774 D54 -1.15038 0.00002 0.00000 -0.00048 -0.00048 -1.15086 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001857 0.001800 NO RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-2.460647D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466709 -0.461985 -0.454063 2 6 0 0.511528 0.995608 -0.420534 3 6 0 1.708239 1.632166 0.110998 4 6 0 2.768124 0.900817 0.534147 5 6 0 2.725555 -0.545586 0.499492 6 6 0 1.625347 -1.192422 0.043931 7 6 0 -0.711849 -1.105011 -0.746434 8 6 0 -0.632471 1.718153 -0.677538 9 1 0 1.722396 2.721617 0.138759 10 1 0 3.673197 1.373806 0.913804 11 1 0 3.600993 -1.088365 0.854600 12 1 0 1.575608 -2.280846 0.018690 13 1 0 -1.445490 -0.743350 -1.459267 14 1 0 -1.362482 1.444695 -1.434937 15 8 0 -3.257442 0.429878 0.249908 16 8 0 -1.445880 0.348241 2.065377 17 16 0 -1.912761 0.367113 0.720079 18 1 0 -0.847408 -2.157445 -0.527165 19 1 0 -0.702105 2.767502 -0.412829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458667 0.000000 3 C 2.499232 1.455970 0.000000 4 C 2.851368 2.452065 1.355464 0.000000 5 C 2.453292 2.850200 2.434843 1.447444 0.000000 6 C 1.457388 2.498759 2.826600 2.434728 1.355135 7 C 1.374031 2.452644 3.752886 4.215856 3.698788 8 C 2.451762 1.377264 2.471458 3.701387 4.217375 9 H 3.473257 2.181312 1.089897 2.136631 3.436724 10 H 3.939893 3.452484 2.138296 1.089502 2.180308 11 H 3.453793 3.938744 3.396579 2.180185 1.089542 12 H 2.182066 3.472799 3.916347 3.436680 2.136511 13 H 2.178556 2.816533 4.249096 4.942826 4.612317 14 H 2.818418 2.177753 3.443020 4.608145 4.941182 15 O 3.893622 3.869713 5.111045 6.050621 6.067131 16 O 3.265279 3.229595 3.926389 4.517503 4.544425 17 S 2.779909 2.751942 3.883681 4.714880 4.732405 18 H 2.146353 3.435087 4.615164 4.852981 4.051936 19 H 3.434736 2.147691 2.715353 4.052624 4.853631 6 7 8 9 10 6 C 0.000000 7 C 2.468765 0.000000 8 C 3.753626 2.825119 0.000000 9 H 3.916391 4.620844 2.686761 0.000000 10 H 3.396454 5.303730 4.603230 2.494577 0.000000 11 H 2.138034 4.600455 5.305300 4.307844 2.463941 12 H 1.089852 2.683368 4.620859 5.006057 4.307852 13 H 3.448378 1.084970 2.707599 4.959354 6.026174 14 H 4.250713 2.719992 1.086898 3.691006 5.556948 15 O 5.149361 3.135064 3.067618 5.482993 7.026060 16 O 3.986518 3.249158 3.172046 4.402584 5.346294 17 S 3.925244 2.400000 2.327613 4.369896 5.679251 18 H 2.715131 1.083547 3.884465 5.554512 5.914558 19 H 4.615914 3.886868 1.084460 2.486878 4.779709 11 12 13 14 15 11 H 0.000000 12 H 2.494582 0.000000 13 H 5.562374 3.698012 0.000000 14 H 6.024488 4.962364 2.189753 0.000000 15 O 7.050450 5.546157 2.753346 2.731195 0.000000 16 O 5.385235 4.497824 3.689809 3.668973 2.565998 17 S 5.704209 4.435353 2.490185 2.471453 1.425891 18 H 4.779171 2.486804 1.796158 3.750301 3.620269 19 H 5.915297 5.555178 3.738146 1.797393 3.526110 16 17 18 19 16 O 0.000000 17 S 1.424135 0.000000 18 H 3.654848 3.010646 0.000000 19 H 3.542249 2.917368 4.928417 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 -0.669673 0.765319 -0.613755 2 6 0 -0.645069 -0.692053 -0.670070 3 6 0 -1.776976 -1.418400 -0.112348 4 6 0 -2.842109 -0.767676 0.416170 5 6 0 -2.868509 0.678496 0.470784 6 6 0 -1.828730 1.405689 -0.005075 7 6 0 0.458223 1.482743 -0.931740 8 6 0 0.513526 -1.339862 -1.037301 9 1 0 -1.739137 -2.506887 -0.152855 10 1 0 -3.699906 -1.307247 0.816251 11 1 0 -3.745116 1.154532 0.909022 12 1 0 -1.830891 2.494771 0.035844 13 1 0 1.163562 1.201847 -1.706824 14 1 0 1.183249 -0.985076 -1.816368 15 8 0 3.127272 0.019065 -0.181773 16 8 0 1.426376 -0.099581 1.735835 17 16 0 1.811851 -0.013766 0.367550 18 1 0 0.558007 2.525428 -0.654389 19 1 0 0.647319 -2.398531 -0.843976 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0097640 0.7006811 0.6536858 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 337.7137331088 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000131 0.000012 -0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.405501103904E-02 A.U. after 11 cycles NFock= 10 Conv=0.98D-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 -0.000013040 -0.000002453 -0.000000607 2 6 -0.000004369 0.000008212 -0.000007397 3 6 0.000001743 -0.000001358 0.000000891 4 6 -0.000002378 0.000001990 -0.000000553 5 6 0.000002958 0.000001829 0.000002728 6 6 -0.000006853 -0.000001605 -0.000000693 7 6 -0.000870604 0.001085832 0.001079423 8 6 0.000003628 -0.000012438 0.000007337 9 1 -0.000000190 -0.000000079 -0.000000019 10 1 0.000000044 0.000000007 -0.000000287 11 1 0.000000381 0.000000008 -0.000000625 12 1 0.000000055 0.000000132 -0.000001724 13 1 0.000000752 -0.000001588 0.000000953 14 1 -0.000000793 0.000002664 -0.000002938 15 8 0.000000356 0.000003225 -0.000000875 16 8 0.000000117 0.000005944 -0.000000888 17 16 0.000883342 -0.001086857 -0.001078177 18 1 0.000001580 -0.000000373 -0.000000499 19 1 0.000003271 -0.000003091 0.000003948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086857 RMS 0.000330520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001577524 RMS 0.000158968 Search for a saddle point. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 16 17 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03392 0.00542 0.00683 0.00831 0.01153 Eigenvalues --- 0.01233 0.01529 0.01897 0.01989 0.02273 Eigenvalues --- 0.02534 0.02715 0.02732 0.02934 0.03053 Eigenvalues --- 0.03492 0.03786 0.04349 0.04979 0.05055 Eigenvalues --- 0.05213 0.05798 0.06292 0.10096 0.10829 Eigenvalues --- 0.10940 0.11164 0.11618 0.12028 0.15036 Eigenvalues --- 0.15456 0.16251 0.23925 0.23994 0.25701 Eigenvalues --- 0.25746 0.26291 0.26422 0.27645 0.28096 Eigenvalues --- 0.33036 0.41670 0.45071 0.45812 0.47862 Eigenvalues --- 0.51415 0.51732 0.55796 0.59405 0.74589 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D19 D22 A28 D9 1 0.75530 0.32198 0.28061 -0.20657 -0.15225 D10 D12 D13 A31 A26 1 -0.13336 -0.13173 -0.11284 -0.10477 -0.09515 RFO step: Lambda0=1.226154605D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75648 -0.00010 0.00000 0.00002 0.00002 2.75650 R2 2.75406 -0.00001 0.00000 0.00001 0.00001 2.75407 R3 2.59654 -0.00003 0.00000 -0.00005 -0.00005 2.59650 R4 2.75138 0.00000 0.00000 0.00001 0.00001 2.75140 R5 2.60265 -0.00009 0.00000 -0.00005 -0.00005 2.60260 R6 2.56146 0.00000 0.00000 -0.00001 -0.00001 2.56144 R7 2.05961 0.00000 0.00000 0.00000 0.00000 2.05961 R8 2.73527 0.00000 0.00000 0.00001 0.00001 2.73528 R9 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R10 2.56083 0.00000 0.00000 0.00000 0.00000 2.56083 R11 2.05894 0.00000 0.00000 0.00000 0.00000 2.05894 R12 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R13 2.05030 0.00000 0.00000 0.00000 0.00000 2.05029 R14 4.53534 -0.00158 0.00000 0.00000 0.00000 4.53534 R15 2.04761 0.00000 0.00000 0.00001 0.00001 2.04762 R16 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R17 4.39855 -0.00008 0.00000 0.00015 0.00015 4.39871 R18 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R19 2.69454 0.00000 0.00000 0.00000 0.00000 2.69454 R20 2.69123 0.00000 0.00000 -0.00001 -0.00001 2.69122 A1 2.05844 0.00002 0.00000 -0.00001 -0.00001 2.05843 A2 2.09311 -0.00002 0.00000 0.00004 0.00004 2.09315 A3 2.11772 0.00000 0.00000 -0.00003 -0.00003 2.11770 A4 2.06069 0.00001 0.00000 -0.00001 -0.00001 2.06068 A5 2.08797 -0.00011 0.00000 0.00000 0.00000 2.08797 A6 2.11938 0.00009 0.00000 0.00000 0.00000 2.11938 A7 2.11855 -0.00001 0.00000 0.00001 0.00001 2.11855 A8 2.04542 0.00000 0.00000 -0.00001 -0.00001 2.04541 A9 2.11908 0.00000 0.00000 0.00001 0.00001 2.11909 A10 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A11 2.12247 0.00000 0.00000 0.00000 0.00000 2.12248 A12 2.05623 0.00000 0.00000 0.00000 0.00000 2.05623 A13 2.10471 -0.00001 0.00000 0.00000 0.00000 2.10471 A14 2.05599 0.00000 0.00000 0.00000 0.00000 2.05599 A15 2.12247 0.00000 0.00000 0.00000 0.00000 2.12248 A16 2.11893 -0.00001 0.00000 0.00001 0.00001 2.11893 A17 2.04468 0.00000 0.00000 -0.00001 -0.00001 2.04467 A18 2.11945 0.00001 0.00000 0.00000 0.00000 2.11945 A19 2.16977 0.00002 0.00000 0.00003 0.00003 2.16980 A20 1.58292 0.00013 0.00000 -0.00001 -0.00001 1.58290 A21 2.11624 -0.00004 0.00000 0.00000 0.00000 2.11624 A22 1.42897 0.00000 0.00000 -0.00004 -0.00004 1.42893 A23 1.95209 0.00000 0.00000 -0.00002 -0.00002 1.95207 A24 1.99272 -0.00010 0.00000 0.00003 0.00003 1.99275 A25 2.16028 0.00003 0.00000 0.00006 0.00006 2.16034 A26 1.61113 -0.00014 0.00000 -0.00001 -0.00001 1.61112 A27 2.11230 -0.00001 0.00000 -0.00004 -0.00004 2.11226 A28 1.47359 -0.00005 0.00000 -0.00004 -0.00004 1.47355 A29 1.95025 0.00000 0.00000 0.00001 0.00001 1.95027 A30 1.96034 0.00016 0.00000 -0.00001 -0.00001 1.96032 A31 1.28064 0.00016 0.00000 -0.00001 -0.00001 1.28063 A32 1.87276 -0.00006 0.00000 -0.00001 -0.00001 1.87275 A33 1.98783 0.00000 0.00000 0.00008 0.00008 1.98791 A34 1.87044 -0.00004 0.00000 -0.00005 -0.00005 1.87039 A35 1.97641 -0.00003 0.00000 -0.00009 -0.00009 1.97631 A36 2.24111 0.00003 0.00000 0.00005 0.00005 2.24116 D1 -0.00272 -0.00005 0.00000 -0.00004 -0.00004 -0.00276 D2 -2.96091 -0.00005 0.00000 0.00001 0.00001 -2.96090 D3 2.96284 -0.00008 0.00000 -0.00001 -0.00001 2.96283 D4 0.00466 -0.00007 0.00000 0.00004 0.00004 0.00470 D5 -0.02393 0.00003 0.00000 0.00002 0.00002 -0.02391 D6 3.13508 0.00001 0.00000 0.00005 0.00005 3.13513 D7 -2.98688 0.00006 0.00000 -0.00002 -0.00002 -2.98690 D8 0.17213 0.00004 0.00000 0.00001 0.00001 0.17213 D9 0.62976 0.00001 0.00000 -0.00011 -0.00011 0.62965 D10 -0.77742 -0.00007 0.00000 -0.00005 -0.00005 -0.77747 D11 -2.85620 -0.00003 0.00000 -0.00008 -0.00008 -2.85628 D12 -2.69396 -0.00001 0.00000 -0.00007 -0.00007 -2.69404 D13 2.18204 -0.00009 0.00000 -0.00002 -0.00002 2.18202 D14 0.10326 -0.00005 0.00000 -0.00004 -0.00004 0.10322 D15 0.02794 0.00005 0.00000 0.00004 0.00004 0.02798 D16 -3.13102 0.00002 0.00000 0.00004 0.00004 -3.13098 D17 2.98265 0.00002 0.00000 -0.00001 -0.00001 2.98264 D18 -0.17631 0.00000 0.00000 -0.00001 -0.00001 -0.17631 D19 -0.67753 -0.00003 0.00000 0.00002 0.00002 -0.67751 D20 0.80329 -0.00019 0.00000 -0.00004 -0.00004 0.80325 D21 2.86088 -0.00008 0.00000 -0.00008 -0.00008 2.86081 D22 2.65380 -0.00002 0.00000 0.00007 0.00007 2.65388 D23 -2.14856 -0.00017 0.00000 0.00002 0.00002 -2.14855 D24 -0.09097 -0.00007 0.00000 -0.00002 -0.00002 -0.09099 D25 -0.02701 -0.00001 0.00000 -0.00002 -0.00002 -0.02703 D26 3.11975 -0.00002 0.00000 -0.00002 -0.00002 3.11973 D27 3.13268 0.00001 0.00000 -0.00002 -0.00002 3.13265 D28 -0.00375 0.00001 0.00000 -0.00002 -0.00002 -0.00377 D29 -0.00041 -0.00002 0.00000 -0.00001 -0.00001 -0.00041 D30 -3.13692 0.00000 0.00000 -0.00002 -0.00002 -3.13694 D31 3.13621 -0.00001 0.00000 -0.00001 -0.00001 3.13620 D32 -0.00031 0.00000 0.00000 -0.00002 -0.00002 -0.00033 D33 0.02618 0.00001 0.00000 0.00001 0.00001 0.02618 D34 -3.13358 0.00003 0.00000 -0.00002 -0.00002 -3.13361 D35 -3.12069 -0.00001 0.00000 0.00002 0.00002 -3.12067 D36 0.00274 0.00001 0.00000 -0.00001 -0.00001 0.00273 D37 0.87766 0.00001 0.00000 -0.00001 -0.00001 0.87765 D38 2.68017 0.00002 0.00000 -0.00006 -0.00006 2.68011 D39 -1.01687 -0.00001 0.00000 0.00011 0.00011 -1.01676 D40 -1.29699 0.00001 0.00000 -0.00005 -0.00005 -1.29704 D41 0.50552 0.00002 0.00000 -0.00010 -0.00010 0.50542 D42 3.09166 -0.00001 0.00000 0.00007 0.00007 3.09173 D43 3.06003 0.00001 0.00000 -0.00001 -0.00001 3.06001 D44 -1.42065 0.00002 0.00000 -0.00006 -0.00006 -1.42071 D45 1.16549 -0.00001 0.00000 0.00011 0.00011 1.16560 D46 -0.87750 -0.00007 0.00000 0.00001 0.00001 -0.87749 D47 -2.68304 -0.00005 0.00000 0.00001 0.00001 -2.68303 D48 1.03154 -0.00001 0.00000 0.00010 0.00010 1.03165 D49 1.28177 -0.00003 0.00000 0.00006 0.00006 1.28183 D50 -0.52378 -0.00001 0.00000 0.00007 0.00007 -0.52371 D51 -3.09238 0.00003 0.00000 0.00016 0.00016 -3.09222 D52 -3.05990 -0.00004 0.00000 0.00006 0.00006 -3.05984 D53 1.41774 -0.00002 0.00000 0.00006 0.00006 1.41780 D54 -1.15086 0.00002 0.00000 0.00016 0.00016 -1.15070 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000214 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-2.173378D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4587 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.4574 -DE/DX = 0.0 ! ! R3 R(1,7) 1.374 -DE/DX = 0.0 ! ! R4 R(2,3) 1.456 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3773 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3555 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4474 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3551 -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) 1.085 -DE/DX = 0.0 ! ! R14 R(7,17) 2.4 -DE/DX = -0.0016 ! ! R15 R(7,18) 1.0835 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0869 -DE/DX = 0.0 ! ! R17 R(8,17) 2.3276 -DE/DX = -0.0001 ! ! R18 R(8,19) 1.0845 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4241 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9399 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9264 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3367 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0687 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.6319 -DE/DX = -0.0001 ! ! A6 A(3,2,8) 121.4316 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 121.3839 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1939 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4146 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5771 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6088 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.8135 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5909 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7996 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6088 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4056 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1514 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4353 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.3185 -DE/DX = 0.0 ! ! A20 A(1,7,17) 90.6944 -DE/DX = 0.0001 ! ! A21 A(1,7,18) 121.2516 -DE/DX = 0.0 ! ! A22 A(13,7,17) 81.8739 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.8467 -DE/DX = 0.0 ! ! A24 A(17,7,18) 114.1746 -DE/DX = -0.0001 ! ! A25 A(2,8,14) 123.775 -DE/DX = 0.0 ! ! A26 A(2,8,17) 92.3111 -DE/DX = -0.0001 ! ! A27 A(2,8,19) 121.0258 -DE/DX = 0.0 ! ! A28 A(14,8,17) 84.4307 -DE/DX = -0.0001 ! ! A29 A(14,8,19) 111.7413 -DE/DX = 0.0 ! ! A30 A(17,8,19) 112.319 -DE/DX = 0.0002 ! ! A31 A(7,17,8) 73.3753 -DE/DX = 0.0002 ! ! A32 A(7,17,15) 107.3013 -DE/DX = -0.0001 ! ! A33 A(7,17,16) 113.8943 -DE/DX = 0.0 ! ! A34 A(8,17,15) 107.168 -DE/DX = 0.0 ! ! A35 A(8,17,16) 113.2397 -DE/DX = 0.0 ! ! A36 A(15,17,16) 128.4061 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1561 -DE/DX = -0.0001 ! ! D2 D(6,1,2,8) -169.6476 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7583 -DE/DX = -0.0001 ! ! D4 D(7,1,2,8) 0.2669 -DE/DX = -0.0001 ! ! D5 D(2,1,6,5) -1.371 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.6269 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.1358 -DE/DX = 0.0001 ! ! D8 D(7,1,6,12) 9.8621 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.0827 -DE/DX = 0.0 ! ! D10 D(2,1,7,17) -44.5429 -DE/DX = -0.0001 ! ! D11 D(2,1,7,18) -163.6483 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -154.3528 -DE/DX = 0.0 ! ! D13 D(6,1,7,17) 125.0216 -DE/DX = -0.0001 ! ! D14 D(6,1,7,18) 5.9162 -DE/DX = -0.0001 ! ! D15 D(1,2,3,4) 1.6007 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.3942 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 170.8934 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -10.1016 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -38.8196 -DE/DX = 0.0 ! ! D20 D(1,2,8,17) 46.0249 -DE/DX = -0.0002 ! ! D21 D(1,2,8,19) 163.9164 -DE/DX = -0.0001 ! ! D22 D(3,2,8,14) 152.0518 -DE/DX = 0.0 ! ! D23 D(3,2,8,17) -123.1037 -DE/DX = -0.0002 ! ! D24 D(3,2,8,19) -5.2122 -DE/DX = -0.0001 ! ! D25 D(2,3,4,5) -1.5478 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.7484 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.4891 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.2146 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0233 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7323 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.6915 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0175 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4997 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.541 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8025 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1568 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 50.2864 -DE/DX = 0.0 ! ! D38 D(1,7,17,15) 153.5625 -DE/DX = 0.0 ! ! D39 D(1,7,17,16) -58.2626 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) -74.3122 -DE/DX = 0.0 ! ! D41 D(13,7,17,15) 28.964 -DE/DX = 0.0 ! ! D42 D(13,7,17,16) 177.1388 -DE/DX = 0.0 ! ! D43 D(18,7,17,8) 175.3265 -DE/DX = 0.0 ! ! D44 D(18,7,17,15) -81.3973 -DE/DX = 0.0 ! ! D45 D(18,7,17,16) 66.7775 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) -50.2769 -DE/DX = -0.0001 ! ! D47 D(2,8,17,15) -153.727 -DE/DX = -0.0001 ! ! D48 D(2,8,17,16) 59.103 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 73.4399 -DE/DX = 0.0 ! ! D50 D(14,8,17,15) -30.0102 -DE/DX = 0.0 ! ! D51 D(14,8,17,16) -177.1801 -DE/DX = 0.0 ! ! D52 D(19,8,17,7) -175.3195 -DE/DX = 0.0 ! ! D53 D(19,8,17,15) 81.2303 -DE/DX = 0.0 ! ! D54 D(19,8,17,16) -65.9396 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466709 -0.461985 -0.454063 2 6 0 0.511528 0.995608 -0.420534 3 6 0 1.708239 1.632166 0.110998 4 6 0 2.768124 0.900817 0.534147 5 6 0 2.725555 -0.545586 0.499492 6 6 0 1.625347 -1.192422 0.043931 7 6 0 -0.711849 -1.105011 -0.746434 8 6 0 -0.632471 1.718153 -0.677538 9 1 0 1.722396 2.721617 0.138759 10 1 0 3.673197 1.373806 0.913804 11 1 0 3.600993 -1.088365 0.854600 12 1 0 1.575608 -2.280846 0.018690 13 1 0 -1.445490 -0.743350 -1.459267 14 1 0 -1.362482 1.444695 -1.434937 15 8 0 -3.257442 0.429878 0.249908 16 8 0 -1.445880 0.348241 2.065377 17 16 0 -1.912761 0.367113 0.720079 18 1 0 -0.847408 -2.157445 -0.527165 19 1 0 -0.702105 2.767502 -0.412829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458667 0.000000 3 C 2.499232 1.455970 0.000000 4 C 2.851368 2.452065 1.355464 0.000000 5 C 2.453292 2.850200 2.434843 1.447444 0.000000 6 C 1.457388 2.498759 2.826600 2.434728 1.355135 7 C 1.374031 2.452644 3.752886 4.215856 3.698788 8 C 2.451762 1.377264 2.471458 3.701387 4.217375 9 H 3.473257 2.181312 1.089897 2.136631 3.436724 10 H 3.939893 3.452484 2.138296 1.089502 2.180308 11 H 3.453793 3.938744 3.396579 2.180185 1.089542 12 H 2.182066 3.472799 3.916347 3.436680 2.136511 13 H 2.178556 2.816533 4.249096 4.942826 4.612317 14 H 2.818418 2.177753 3.443020 4.608145 4.941182 15 O 3.893622 3.869713 5.111045 6.050621 6.067131 16 O 3.265279 3.229595 3.926389 4.517503 4.544425 17 S 2.779909 2.751942 3.883681 4.714880 4.732405 18 H 2.146353 3.435087 4.615164 4.852981 4.051936 19 H 3.434736 2.147691 2.715353 4.052624 4.853631 6 7 8 9 10 6 C 0.000000 7 C 2.468765 0.000000 8 C 3.753626 2.825119 0.000000 9 H 3.916391 4.620844 2.686761 0.000000 10 H 3.396454 5.303730 4.603230 2.494577 0.000000 11 H 2.138034 4.600455 5.305300 4.307844 2.463941 12 H 1.089852 2.683368 4.620859 5.006057 4.307852 13 H 3.448378 1.084970 2.707599 4.959354 6.026174 14 H 4.250713 2.719992 1.086898 3.691006 5.556948 15 O 5.149361 3.135064 3.067618 5.482993 7.026060 16 O 3.986518 3.249158 3.172046 4.402584 5.346294 17 S 3.925244 2.400000 2.327613 4.369896 5.679251 18 H 2.715131 1.083547 3.884465 5.554512 5.914558 19 H 4.615914 3.886868 1.084460 2.486878 4.779709 11 12 13 14 15 11 H 0.000000 12 H 2.494582 0.000000 13 H 5.562374 3.698012 0.000000 14 H 6.024488 4.962364 2.189753 0.000000 15 O 7.050450 5.546157 2.753346 2.731195 0.000000 16 O 5.385235 4.497824 3.689809 3.668973 2.565998 17 S 5.704209 4.435353 2.490185 2.471453 1.425891 18 H 4.779171 2.486804 1.796158 3.750301 3.620269 19 H 5.915297 5.555178 3.738146 1.797393 3.526110 16 17 18 19 16 O 0.000000 17 S 1.424135 0.000000 18 H 3.654848 3.010646 0.000000 19 H 3.542249 2.917368 4.928417 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 -0.669673 0.765319 -0.613755 2 6 0 -0.645069 -0.692053 -0.670070 3 6 0 -1.776976 -1.418400 -0.112348 4 6 0 -2.842109 -0.767676 0.416170 5 6 0 -2.868509 0.678496 0.470784 6 6 0 -1.828730 1.405689 -0.005075 7 6 0 0.458223 1.482743 -0.931740 8 6 0 0.513526 -1.339862 -1.037301 9 1 0 -1.739137 -2.506887 -0.152855 10 1 0 -3.699906 -1.307247 0.816251 11 1 0 -3.745116 1.154532 0.909022 12 1 0 -1.830891 2.494771 0.035844 13 1 0 1.163562 1.201847 -1.706824 14 1 0 1.183249 -0.985076 -1.816368 15 8 0 3.127272 0.019065 -0.181773 16 8 0 1.426376 -0.099581 1.735835 17 16 0 1.811851 -0.013766 0.367550 18 1 0 0.558007 2.525428 -0.654389 19 1 0 0.647319 -2.398531 -0.843976 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0097640 0.7006811 0.6536858 ********************************************************************** 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 -- -1.17931 -1.10958 -1.09165 -1.03154 -0.99708 Alpha occ. eigenvalues -- -0.90988 -0.85917 -0.78224 -0.73696 -0.73120 Alpha occ. eigenvalues -- -0.64078 -0.61974 -0.60095 -0.55563 -0.55236 Alpha occ. eigenvalues -- -0.54158 -0.53706 -0.53276 -0.52211 -0.51245 Alpha occ. eigenvalues -- -0.48188 -0.46680 -0.44374 -0.43545 -0.43190 Alpha occ. eigenvalues -- -0.41531 -0.39851 -0.33233 -0.32639 Alpha virt. eigenvalues -- -0.05534 -0.01552 0.01607 0.02780 0.04740 Alpha virt. eigenvalues -- 0.08216 0.10181 0.13103 0.13424 0.14897 Alpha virt. eigenvalues -- 0.15988 0.16973 0.17559 0.18352 0.19647 Alpha virt. eigenvalues -- 0.19752 0.20186 0.20428 0.20814 0.21393 Alpha virt. eigenvalues -- 0.21516 0.21540 0.22060 0.28897 0.29216 Alpha virt. eigenvalues -- 0.30075 0.30120 0.33675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.949303 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.950094 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.171966 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125314 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.126207 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.171873 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.410888 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.417360 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844540 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849824 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849786 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844626 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.825390 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823430 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.675068 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.646109 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.650102 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834449 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.833672 Mulliken charges: 1 1 C 0.050697 2 C 0.049906 3 C -0.171966 4 C -0.125314 5 C -0.126207 6 C -0.171873 7 C -0.410888 8 C -0.417360 9 H 0.155460 10 H 0.150176 11 H 0.150214 12 H 0.155374 13 H 0.174610 14 H 0.176570 15 O -0.675068 16 O -0.646109 17 S 1.349898 18 H 0.165551 19 H 0.166328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050697 2 C 0.049906 3 C -0.016505 4 C 0.024862 5 C 0.024008 6 C -0.016499 7 C -0.070727 8 C -0.074462 15 O -0.675068 16 O -0.646109 17 S 1.349898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2114 Y= 0.1230 Z= -1.9533 Tot= 3.7608 N-N= 3.377137331088D+02 E-N=-6.035252192892D+02 KE=-3.434149106893D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RPM6|ZDO|C8H8O2S1|QL2415|16-Nov-201 7|0||# opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.4667086985,-0.4 619849707,-0.4540634631|C,0.5115280737,0.9956075043,-0.4205339965|C,1. 7082388124,1.63216573,0.1109976609|C,2.7681236053,0.9008170407,0.53414 73704|C,2.7255548376,-0.5455857726,0.4994923075|C,1.6253468724,-1.1924 223907,0.043930823|C,-0.7118490986,-1.1050108849,-0.7464341646|C,-0.63 2471381,1.7181525193,-0.6775381198|H,1.7223963325,2.7216173966,0.13875 94878|H,3.673197015,1.3738058364,0.9138040846|H,3.6009927537,-1.088365 4591,0.8545995053|H,1.5756079293,-2.280846422,0.018690188|H,-1.4454904 094,-0.7433496947,-1.4592673933|H,-1.3624822936,1.4446945211,-1.434936 5701|O,-3.257441991,0.4298784562,0.2499082807|O,-1.4458804992,0.348241 4055,2.0653770666|S,-1.9127613556,0.367113091,0.7200789651|H,-0.847408 2722,-2.1574452904,-0.5271654433|H,-0.7021051598,2.767502044,-0.412828 9292||Version=EM64W-G09RevD.01|State=1-A|HF=0.004055|RMSD=9.786e-009|R MSF=3.305e-004|Dipole=1.2134886,-0.0579132,-0.8446045|PG=C01 [X(C8H8O2 S1)]||@ A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 13:01:13 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4667086985,-0.4619849707,-0.4540634631 C,0,0.5115280737,0.9956075043,-0.4205339965 C,0,1.7082388124,1.63216573,0.1109976609 C,0,2.7681236053,0.9008170407,0.5341473704 C,0,2.7255548376,-0.5455857726,0.4994923075 C,0,1.6253468724,-1.1924223907,0.043930823 C,0,-0.7118490986,-1.1050108849,-0.7464341646 C,0,-0.632471381,1.7181525193,-0.6775381198 H,0,1.7223963325,2.7216173966,0.1387594878 H,0,3.673197015,1.3738058364,0.9138040846 H,0,3.6009927537,-1.0883654591,0.8545995053 H,0,1.5756079293,-2.280846422,0.018690188 H,0,-1.4454904094,-0.7433496947,-1.4592673933 H,0,-1.3624822936,1.4446945211,-1.4349365701 O,0,-3.257441991,0.4298784562,0.2499082807 O,0,-1.4458804992,0.3482414055,2.0653770666 S,0,-1.9127613556,0.367113091,0.7200789651 H,0,-0.8474082722,-2.1574452904,-0.5271654433 H,0,-0.7021051598,2.767502044,-0.4128289292 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4587 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4574 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.374 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.456 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3773 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3555 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4474 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3551 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) 1.085 calculate D2E/DX2 analytically ! ! R14 R(7,17) 2.4 frozen, calculate D2E/DX2 analyt! ! R15 R(7,18) 1.0835 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0869 calculate D2E/DX2 analytically ! ! R17 R(8,17) 2.3276 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0845 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4241 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9399 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9264 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3367 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0687 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.6319 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.4316 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.3839 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1939 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4146 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5771 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6088 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.8135 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5909 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7996 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6088 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4056 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1514 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4353 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.3185 calculate D2E/DX2 analytically ! ! A20 A(1,7,17) 90.6944 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.2516 calculate D2E/DX2 analytically ! ! A22 A(13,7,17) 81.8739 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 111.8467 calculate D2E/DX2 analytically ! ! A24 A(17,7,18) 114.1746 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 123.775 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 92.3111 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 121.0258 calculate D2E/DX2 analytically ! ! A28 A(14,8,17) 84.4307 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 111.7413 calculate D2E/DX2 analytically ! ! A30 A(17,8,19) 112.319 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 73.3753 calculate D2E/DX2 analytically ! ! A32 A(7,17,15) 107.3013 calculate D2E/DX2 analytically ! ! A33 A(7,17,16) 113.8943 calculate D2E/DX2 analytically ! ! A34 A(8,17,15) 107.168 calculate D2E/DX2 analytically ! ! A35 A(8,17,16) 113.2397 calculate D2E/DX2 analytically ! ! A36 A(15,17,16) 128.4061 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1561 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.6476 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7583 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.2669 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.371 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.6269 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.1358 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.8621 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.0827 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,17) -44.5429 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -163.6483 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -154.3528 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,17) 125.0216 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 5.9162 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.6007 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.3942 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 170.8934 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -10.1016 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -38.8196 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,17) 46.0249 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 163.9164 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 152.0518 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,17) -123.1037 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -5.2122 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.5478 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.7484 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.4891 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.2146 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0233 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7323 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.6915 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0175 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4997 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.541 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8025 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1568 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 50.2864 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,15) 153.5625 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,16) -58.2626 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) -74.3122 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,15) 28.964 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,16) 177.1388 calculate D2E/DX2 analytically ! ! D43 D(18,7,17,8) 175.3265 calculate D2E/DX2 analytically ! ! D44 D(18,7,17,15) -81.3973 calculate D2E/DX2 analytically ! ! D45 D(18,7,17,16) 66.7775 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) -50.2769 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,15) -153.727 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,16) 59.103 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 73.4399 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,15) -30.0102 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,16) -177.1801 calculate D2E/DX2 analytically ! ! D52 D(19,8,17,7) -175.3195 calculate D2E/DX2 analytically ! ! D53 D(19,8,17,15) 81.2303 calculate D2E/DX2 analytically ! ! D54 D(19,8,17,16) -65.9396 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466709 -0.461985 -0.454063 2 6 0 0.511528 0.995608 -0.420534 3 6 0 1.708239 1.632166 0.110998 4 6 0 2.768124 0.900817 0.534147 5 6 0 2.725555 -0.545586 0.499492 6 6 0 1.625347 -1.192422 0.043931 7 6 0 -0.711849 -1.105011 -0.746434 8 6 0 -0.632471 1.718153 -0.677538 9 1 0 1.722396 2.721617 0.138759 10 1 0 3.673197 1.373806 0.913804 11 1 0 3.600993 -1.088365 0.854600 12 1 0 1.575608 -2.280846 0.018690 13 1 0 -1.445490 -0.743350 -1.459267 14 1 0 -1.362482 1.444695 -1.434937 15 8 0 -3.257442 0.429878 0.249908 16 8 0 -1.445880 0.348241 2.065377 17 16 0 -1.912761 0.367113 0.720079 18 1 0 -0.847408 -2.157445 -0.527165 19 1 0 -0.702105 2.767502 -0.412829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458667 0.000000 3 C 2.499232 1.455970 0.000000 4 C 2.851368 2.452065 1.355464 0.000000 5 C 2.453292 2.850200 2.434843 1.447444 0.000000 6 C 1.457388 2.498759 2.826600 2.434728 1.355135 7 C 1.374031 2.452644 3.752886 4.215856 3.698788 8 C 2.451762 1.377264 2.471458 3.701387 4.217375 9 H 3.473257 2.181312 1.089897 2.136631 3.436724 10 H 3.939893 3.452484 2.138296 1.089502 2.180308 11 H 3.453793 3.938744 3.396579 2.180185 1.089542 12 H 2.182066 3.472799 3.916347 3.436680 2.136511 13 H 2.178556 2.816533 4.249096 4.942826 4.612317 14 H 2.818418 2.177753 3.443020 4.608145 4.941182 15 O 3.893622 3.869713 5.111045 6.050621 6.067131 16 O 3.265279 3.229595 3.926389 4.517503 4.544425 17 S 2.779909 2.751942 3.883681 4.714880 4.732405 18 H 2.146353 3.435087 4.615164 4.852981 4.051936 19 H 3.434736 2.147691 2.715353 4.052624 4.853631 6 7 8 9 10 6 C 0.000000 7 C 2.468765 0.000000 8 C 3.753626 2.825119 0.000000 9 H 3.916391 4.620844 2.686761 0.000000 10 H 3.396454 5.303730 4.603230 2.494577 0.000000 11 H 2.138034 4.600455 5.305300 4.307844 2.463941 12 H 1.089852 2.683368 4.620859 5.006057 4.307852 13 H 3.448378 1.084970 2.707599 4.959354 6.026174 14 H 4.250713 2.719992 1.086898 3.691006 5.556948 15 O 5.149361 3.135064 3.067618 5.482993 7.026060 16 O 3.986518 3.249158 3.172046 4.402584 5.346294 17 S 3.925244 2.400000 2.327613 4.369896 5.679251 18 H 2.715131 1.083547 3.884465 5.554512 5.914558 19 H 4.615914 3.886868 1.084460 2.486878 4.779709 11 12 13 14 15 11 H 0.000000 12 H 2.494582 0.000000 13 H 5.562374 3.698012 0.000000 14 H 6.024488 4.962364 2.189753 0.000000 15 O 7.050450 5.546157 2.753346 2.731195 0.000000 16 O 5.385235 4.497824 3.689809 3.668973 2.565998 17 S 5.704209 4.435353 2.490185 2.471453 1.425891 18 H 4.779171 2.486804 1.796158 3.750301 3.620269 19 H 5.915297 5.555178 3.738146 1.797393 3.526110 16 17 18 19 16 O 0.000000 17 S 1.424135 0.000000 18 H 3.654848 3.010646 0.000000 19 H 3.542249 2.917368 4.928417 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 -0.669673 0.765319 -0.613755 2 6 0 -0.645069 -0.692053 -0.670070 3 6 0 -1.776976 -1.418400 -0.112348 4 6 0 -2.842109 -0.767676 0.416170 5 6 0 -2.868509 0.678496 0.470784 6 6 0 -1.828730 1.405689 -0.005075 7 6 0 0.458223 1.482743 -0.931740 8 6 0 0.513526 -1.339862 -1.037301 9 1 0 -1.739137 -2.506887 -0.152855 10 1 0 -3.699906 -1.307247 0.816251 11 1 0 -3.745116 1.154532 0.909022 12 1 0 -1.830891 2.494771 0.035844 13 1 0 1.163562 1.201847 -1.706824 14 1 0 1.183249 -0.985076 -1.816368 15 8 0 3.127272 0.019065 -0.181773 16 8 0 1.426376 -0.099581 1.735835 17 16 0 1.811851 -0.013766 0.367550 18 1 0 0.558007 2.525428 -0.654389 19 1 0 0.647319 -2.398531 -0.843976 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0097640 0.7006811 0.6536858 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 337.7137331088 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\cr\exo_ts_bb_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.405501103307E-02 A.U. after 2 cycles NFock= 1 Conv=0.27D-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=3.35D-01 Max=4.61D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.34D-02 Max=7.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.31D-02 Max=1.66D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.13D-03 Max=6.98D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.33D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.14D-04 Max=9.42D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.87D-05 Max=2.52D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=7.28D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.03D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.81D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=9.97D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.91D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.09D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 110.60 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 -- -1.17931 -1.10958 -1.09165 -1.03154 -0.99708 Alpha occ. eigenvalues -- -0.90988 -0.85917 -0.78224 -0.73696 -0.73120 Alpha occ. eigenvalues -- -0.64078 -0.61974 -0.60095 -0.55563 -0.55236 Alpha occ. eigenvalues -- -0.54158 -0.53706 -0.53276 -0.52211 -0.51245 Alpha occ. eigenvalues -- -0.48188 -0.46680 -0.44374 -0.43545 -0.43190 Alpha occ. eigenvalues -- -0.41531 -0.39851 -0.33233 -0.32639 Alpha virt. eigenvalues -- -0.05534 -0.01552 0.01607 0.02780 0.04740 Alpha virt. eigenvalues -- 0.08216 0.10181 0.13103 0.13424 0.14897 Alpha virt. eigenvalues -- 0.15988 0.16973 0.17559 0.18352 0.19647 Alpha virt. eigenvalues -- 0.19752 0.20186 0.20428 0.20814 0.21393 Alpha virt. eigenvalues -- 0.21516 0.21540 0.22060 0.28897 0.29216 Alpha virt. eigenvalues -- 0.30075 0.30120 0.33675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.949303 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.950094 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.171966 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125314 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.126207 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.171873 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.410887 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.417360 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844540 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849825 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849786 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844626 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.825390 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823430 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.675068 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.646109 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.650102 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834449 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.833672 Mulliken charges: 1 1 C 0.050697 2 C 0.049906 3 C -0.171966 4 C -0.125314 5 C -0.126207 6 C -0.171873 7 C -0.410887 8 C -0.417360 9 H 0.155460 10 H 0.150175 11 H 0.150214 12 H 0.155374 13 H 0.174610 14 H 0.176570 15 O -0.675068 16 O -0.646109 17 S 1.349898 18 H 0.165551 19 H 0.166328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050697 2 C 0.049906 3 C -0.016506 4 C 0.024862 5 C 0.024008 6 C -0.016499 7 C -0.070726 8 C -0.074462 15 O -0.675068 16 O -0.646109 17 S 1.349898 APT charges: 1 1 C -0.080060 2 C -0.095616 3 C -0.163465 4 C -0.165046 5 C -0.161429 6 C -0.164387 7 C -0.249535 8 C -0.259534 9 H 0.178239 10 H 0.190938 11 H 0.190343 12 H 0.179654 13 H 0.119178 14 H 0.123187 15 O -0.964689 16 O -0.797407 17 S 1.680283 18 H 0.218593 19 H 0.220753 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.080060 2 C -0.095616 3 C 0.014774 4 C 0.025892 5 C 0.028914 6 C 0.015268 7 C 0.088236 8 C 0.084405 15 O -0.964689 16 O -0.797407 17 S 1.680283 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2114 Y= 0.1230 Z= -1.9533 Tot= 3.7608 N-N= 3.377137331088D+02 E-N=-6.035252193271D+02 KE=-3.434149106570D+01 Exact polarizability: 162.203 -0.894 107.664 -18.938 -0.667 61.925 Approx polarizability: 132.014 1.438 83.969 -26.554 -0.417 56.612 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 --- -503.3663 -0.4826 -0.0497 -0.0368 1.6645 8.8442 Low frequencies --- 13.5122 73.2978 79.5921 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 40.0967848 75.8428960 29.3907980 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 -- -503.3662 73.2931 79.5916 Red. masses -- 6.0198 7.5131 6.3005 Frc consts -- 0.8987 0.0238 0.0235 IR Inten -- 12.5597 3.2204 1.7484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.03 0.04 -0.01 -0.07 -0.02 0.05 -0.09 2 6 -0.04 0.05 0.04 0.02 -0.01 -0.12 0.04 0.04 0.02 3 6 0.02 0.01 -0.03 0.05 -0.02 -0.06 0.13 0.04 0.20 4 6 -0.01 0.02 0.00 0.15 -0.02 0.14 0.12 0.03 0.19 5 6 -0.01 -0.02 -0.01 0.20 -0.03 0.24 0.00 0.04 -0.05 6 6 0.02 -0.01 -0.03 0.13 -0.02 0.10 -0.07 0.05 -0.19 7 6 0.23 -0.17 0.22 0.04 -0.03 -0.12 -0.04 0.06 -0.09 8 6 0.24 0.16 0.25 0.01 0.00 -0.16 0.06 0.07 0.00 9 1 0.02 0.02 -0.02 0.01 -0.02 -0.15 0.22 0.03 0.37 10 1 0.01 -0.01 -0.01 0.19 -0.03 0.23 0.20 0.02 0.35 11 1 0.01 0.01 -0.01 0.28 -0.03 0.41 -0.03 0.04 -0.11 12 1 0.02 -0.02 -0.02 0.15 -0.02 0.14 -0.16 0.06 -0.37 13 1 -0.16 0.06 -0.22 -0.01 -0.03 -0.16 0.04 0.03 -0.01 14 1 -0.17 -0.07 -0.21 0.02 0.03 -0.13 -0.03 0.06 -0.09 15 8 -0.04 0.00 0.03 0.03 -0.08 0.23 0.00 0.15 0.09 16 8 0.02 0.01 -0.08 -0.37 0.17 -0.11 -0.12 -0.40 -0.06 17 16 -0.16 0.00 -0.17 -0.09 0.02 -0.04 -0.03 -0.03 -0.01 18 1 0.28 -0.21 0.37 0.08 -0.03 -0.11 -0.08 0.08 -0.14 19 1 0.25 0.18 0.37 0.01 -0.01 -0.20 0.10 0.08 0.04 4 5 6 A A A Frequencies -- 98.8731 152.2090 166.6119 Red. masses -- 6.5544 9.9886 4.0282 Frc consts -- 0.0378 0.1363 0.0659 IR Inten -- 4.4093 5.2106 14.3976 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.10 -0.01 0.03 0.02 -0.17 0.03 -0.02 0.05 2 6 -0.05 -0.10 -0.02 0.04 0.02 -0.17 -0.03 -0.02 -0.04 3 6 -0.14 -0.01 -0.09 0.08 0.00 -0.12 0.03 -0.01 0.11 4 6 -0.07 0.08 -0.05 0.19 -0.01 0.11 0.04 0.01 0.10 5 6 0.10 0.07 0.07 0.17 -0.01 0.10 -0.04 0.01 -0.11 6 6 0.16 -0.01 0.08 0.06 0.01 -0.13 -0.03 0.00 -0.11 7 6 0.10 -0.18 -0.05 0.07 0.02 -0.03 0.12 -0.06 0.26 8 6 -0.09 -0.18 0.02 0.08 0.02 -0.05 -0.12 -0.05 -0.25 9 1 -0.27 -0.01 -0.17 0.05 0.00 -0.21 0.08 -0.01 0.23 10 1 -0.14 0.15 -0.10 0.27 -0.02 0.26 0.10 0.02 0.24 11 1 0.17 0.14 0.15 0.24 -0.02 0.24 -0.11 0.03 -0.25 12 1 0.28 -0.01 0.16 0.00 0.01 -0.22 -0.07 0.00 -0.23 13 1 0.02 -0.22 -0.12 0.17 0.02 0.04 0.11 0.06 0.20 14 1 0.01 -0.22 0.09 0.17 0.02 0.03 -0.10 0.07 -0.17 15 8 -0.03 0.45 0.01 -0.38 -0.04 -0.25 0.00 0.10 0.00 16 8 0.00 -0.12 0.01 0.17 0.00 0.27 -0.01 0.15 0.00 17 16 -0.02 0.01 0.01 -0.20 -0.01 0.16 0.00 -0.07 -0.01 18 1 0.18 -0.18 -0.08 0.05 0.01 -0.01 0.14 -0.10 0.41 19 1 -0.16 -0.18 0.05 0.07 0.02 -0.04 -0.13 -0.07 -0.40 7 8 9 A A A Frequencies -- 228.9448 243.2325 288.9685 Red. masses -- 5.3330 13.7349 3.8209 Frc consts -- 0.1647 0.4788 0.1880 IR Inten -- 5.8267 89.2680 24.1900 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.15 -0.02 0.10 0.00 -0.03 -0.01 0.01 2 6 -0.13 0.01 -0.15 0.05 0.10 0.06 -0.04 0.00 0.01 3 6 -0.14 0.01 -0.18 0.08 0.05 -0.01 0.04 -0.02 0.11 4 6 0.01 0.00 0.15 0.01 -0.01 -0.07 -0.03 0.00 -0.05 5 6 0.01 0.00 0.15 -0.01 -0.02 0.03 -0.04 0.00 -0.06 6 6 -0.15 0.00 -0.17 -0.03 0.04 0.07 0.04 0.01 0.10 7 6 -0.04 -0.04 0.02 -0.14 0.16 -0.18 0.00 -0.12 -0.17 8 6 -0.04 0.05 0.03 0.14 0.14 0.17 -0.01 0.13 -0.18 9 1 -0.24 0.02 -0.38 0.13 0.05 -0.03 0.12 -0.02 0.26 10 1 0.09 -0.01 0.31 -0.01 -0.06 -0.19 -0.06 0.01 -0.09 11 1 0.09 -0.01 0.33 -0.01 -0.07 0.09 -0.07 0.00 -0.12 12 1 -0.24 0.01 -0.37 -0.05 0.04 0.16 0.12 0.00 0.25 13 1 -0.02 -0.01 0.03 0.02 0.04 0.03 -0.15 -0.26 -0.26 14 1 -0.03 0.01 0.02 -0.04 0.05 -0.06 -0.15 0.30 -0.23 15 8 0.16 0.01 0.19 -0.03 0.28 -0.01 0.01 -0.01 0.17 16 8 0.20 0.02 0.04 -0.03 0.29 0.02 0.20 0.00 0.08 17 16 0.06 -0.03 -0.01 -0.01 -0.51 -0.02 -0.08 0.00 -0.02 18 1 -0.02 -0.07 0.11 -0.17 0.19 -0.33 0.12 -0.10 -0.32 19 1 -0.02 0.07 0.12 0.14 0.14 0.22 0.10 0.12 -0.35 10 11 12 A A A Frequencies -- 367.6133 410.6340 443.0293 Red. masses -- 3.6363 2.5476 2.6309 Frc consts -- 0.2895 0.2531 0.3042 IR Inten -- 43.8385 0.5021 1.4541 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.04 0.03 0.14 0.06 0.02 -0.10 0.10 2 6 0.04 0.00 -0.05 -0.03 0.14 -0.05 0.00 -0.10 -0.05 3 6 0.06 0.02 0.03 0.03 0.03 -0.08 -0.08 -0.01 -0.11 4 6 0.03 0.00 -0.03 0.06 -0.09 0.08 0.08 0.06 0.15 5 6 0.02 0.00 -0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.13 6 6 0.06 -0.02 0.03 -0.04 0.02 0.08 0.07 -0.01 0.09 7 6 -0.07 0.21 0.05 0.11 -0.04 -0.07 -0.11 0.03 -0.02 8 6 -0.07 -0.22 0.03 -0.11 -0.05 0.07 0.10 0.03 0.01 9 1 0.10 0.01 0.13 0.13 0.03 -0.14 -0.22 -0.01 -0.20 10 1 0.03 0.00 -0.04 0.19 -0.15 0.28 0.22 0.08 0.49 11 1 0.02 0.01 -0.04 -0.19 -0.13 -0.29 -0.22 0.11 -0.49 12 1 0.10 -0.02 0.13 -0.13 0.02 0.15 0.17 -0.01 0.09 13 1 0.05 0.45 0.08 -0.06 -0.26 -0.16 -0.10 0.12 -0.04 14 1 0.06 -0.46 0.04 0.06 -0.27 0.13 0.09 0.13 0.04 15 8 0.00 -0.01 0.14 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.27 0.20 0.22 0.36 -0.05 -0.17 -0.21 0.04 0.00 19 1 -0.26 -0.22 0.22 -0.35 -0.07 0.19 0.19 0.03 -0.06 13 14 15 A A A Frequencies -- 450.2031 487.1399 558.6357 Red. masses -- 3.0080 4.8355 6.7740 Frc consts -- 0.3592 0.6761 1.2455 IR Inten -- 46.9768 0.7173 1.1598 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.22 -0.17 -0.03 0.10 0.16 -0.01 -0.05 2 6 0.09 0.00 0.24 0.18 -0.02 -0.07 0.16 0.02 -0.05 3 6 -0.04 -0.03 -0.09 0.16 0.11 -0.05 -0.05 0.35 0.03 4 6 0.02 -0.02 0.02 0.14 0.13 -0.10 -0.25 0.02 0.12 5 6 0.05 -0.01 0.04 -0.14 0.12 0.11 -0.25 -0.03 0.12 6 6 -0.05 0.03 -0.12 -0.17 0.11 0.05 -0.04 -0.35 0.00 7 6 0.02 0.04 -0.04 -0.12 -0.17 0.05 0.14 0.06 -0.08 8 6 -0.02 -0.03 -0.04 0.12 -0.17 -0.07 0.14 -0.05 -0.09 9 1 -0.21 -0.02 -0.47 0.07 0.10 -0.01 -0.07 0.33 -0.02 10 1 -0.04 0.00 -0.10 0.17 -0.01 -0.20 -0.14 -0.20 0.04 11 1 0.02 -0.02 -0.01 -0.17 -0.04 0.18 -0.14 0.19 0.06 12 1 -0.26 0.04 -0.51 -0.10 0.11 -0.05 -0.06 -0.33 -0.05 13 1 0.01 -0.09 -0.01 -0.27 -0.35 -0.05 0.15 0.07 -0.08 14 1 -0.05 0.08 -0.02 0.28 -0.34 0.01 0.16 -0.06 -0.08 15 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 16 -0.06 0.00 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 18 1 -0.04 0.11 -0.31 0.09 -0.18 -0.02 0.12 0.06 -0.10 19 1 -0.08 -0.08 -0.29 -0.08 -0.19 -0.02 0.12 -0.05 -0.11 16 17 18 A A A Frequencies -- 708.1745 724.4941 748.7367 Red. masses -- 3.1133 1.1233 1.0898 Frc consts -- 0.9199 0.3474 0.3600 IR Inten -- 0.1363 2.2055 1.3773 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 0.26 0.01 0.00 0.01 -0.01 0.01 -0.01 2 6 -0.12 -0.02 -0.26 -0.01 -0.01 -0.03 0.01 0.00 0.01 3 6 0.00 -0.02 0.04 -0.01 -0.01 -0.02 -0.02 0.00 -0.01 4 6 -0.04 0.01 -0.06 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 5 6 0.04 0.00 0.06 -0.02 0.01 -0.01 0.01 0.00 -0.01 6 6 0.00 -0.01 -0.04 -0.02 0.01 -0.01 -0.01 0.01 -0.02 7 6 -0.02 0.04 -0.03 0.03 -0.03 0.06 0.00 0.00 -0.01 8 6 0.02 0.04 0.03 0.01 0.01 0.02 0.02 0.01 0.06 9 1 0.19 -0.03 0.50 0.07 -0.01 0.17 0.08 -0.01 0.18 10 1 -0.07 0.03 -0.08 0.08 -0.01 0.16 0.05 0.00 0.14 11 1 0.05 0.03 0.05 0.06 -0.01 0.17 0.07 0.00 0.13 12 1 -0.21 0.00 -0.54 0.08 0.00 0.19 0.03 0.00 0.07 13 1 -0.19 -0.04 -0.17 0.39 -0.23 0.45 -0.12 0.08 -0.15 14 1 0.14 -0.08 0.09 0.09 0.03 0.10 0.37 0.22 0.44 15 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 -0.01 17 16 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.01 -0.01 18 1 0.04 0.05 -0.12 -0.28 0.17 -0.56 0.11 -0.06 0.19 19 1 -0.01 0.06 0.20 -0.04 -0.02 -0.08 -0.28 -0.15 -0.58 19 20 21 A A A Frequencies -- 813.1920 820.7959 860.5005 Red. masses -- 1.2580 5.6105 2.7091 Frc consts -- 0.4901 2.2270 1.1819 IR Inten -- 74.4534 2.3503 6.2307 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 0.04 2 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 -0.03 0.13 0.05 3 6 0.02 0.00 0.06 0.07 -0.21 -0.04 0.09 0.14 -0.05 4 6 0.02 -0.01 0.05 0.27 0.17 -0.13 0.05 0.03 -0.03 5 6 0.02 0.00 0.05 -0.27 0.15 0.14 0.05 -0.02 -0.03 6 6 0.03 0.00 0.06 -0.06 -0.22 0.03 0.10 -0.14 -0.06 7 6 0.00 -0.03 0.02 0.13 0.06 -0.07 -0.10 -0.11 0.02 8 6 0.01 0.03 0.03 -0.14 0.05 0.08 -0.10 0.10 0.03 9 1 -0.12 0.01 -0.25 -0.05 -0.20 0.07 0.20 0.14 -0.09 10 1 -0.24 0.01 -0.48 0.29 0.06 -0.15 0.14 -0.10 -0.02 11 1 -0.24 0.02 -0.49 -0.30 0.04 0.12 0.13 0.10 -0.01 12 1 -0.13 0.01 -0.26 0.06 -0.20 -0.10 0.20 -0.13 -0.09 13 1 0.18 -0.03 0.18 0.22 0.26 -0.06 -0.13 0.14 -0.07 14 1 0.22 0.05 0.22 -0.22 0.25 0.09 -0.13 -0.13 -0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 16 8 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 17 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 18 1 -0.11 0.01 -0.08 0.05 0.03 0.09 -0.53 -0.03 -0.05 19 1 -0.14 -0.03 -0.15 -0.06 0.04 -0.09 -0.54 0.01 -0.06 22 23 24 A A A Frequencies -- 894.2761 944.6395 956.0691 Red. masses -- 1.4620 1.5109 1.6581 Frc consts -- 0.6889 0.7944 0.8930 IR Inten -- 1.1426 5.6617 19.3120 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.06 0.02 -0.01 0.01 -0.01 0.00 -0.02 2 6 -0.03 0.00 -0.06 0.02 0.01 0.01 0.02 0.01 0.04 3 6 0.03 -0.03 0.09 -0.02 -0.06 0.05 -0.07 -0.07 -0.07 4 6 0.03 0.01 0.06 -0.04 -0.02 -0.02 0.01 0.00 0.05 5 6 -0.03 0.01 -0.06 -0.04 0.02 -0.02 0.02 0.01 0.08 6 6 -0.03 -0.02 -0.10 -0.02 0.06 0.05 -0.03 -0.01 -0.07 7 6 -0.01 0.03 0.01 0.05 -0.06 -0.07 0.02 0.03 0.02 8 6 0.01 0.03 -0.01 0.05 0.07 -0.07 0.06 0.04 -0.05 9 1 -0.27 -0.02 -0.48 -0.13 -0.05 -0.15 0.12 -0.08 0.43 10 1 -0.16 0.04 -0.31 0.04 0.04 0.23 -0.16 0.09 -0.18 11 1 0.16 0.03 0.30 0.04 -0.05 0.22 -0.18 0.05 -0.37 12 1 0.27 -0.04 0.48 -0.13 0.06 -0.16 0.17 -0.02 0.32 13 1 -0.14 -0.08 -0.08 0.29 0.39 0.02 -0.17 0.00 -0.15 14 1 0.15 -0.08 0.08 0.31 -0.39 -0.01 0.11 -0.37 -0.15 15 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.06 0.00 -0.03 16 8 0.00 0.00 0.00 -0.01 0.00 0.03 -0.03 0.00 0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.10 0.03 -0.06 -0.31 -0.07 0.20 0.00 0.08 -0.18 19 1 -0.11 0.02 0.05 -0.33 0.04 0.19 -0.32 -0.02 0.02 25 26 27 A A A Frequencies -- 956.3210 975.9436 985.6136 Red. masses -- 1.6383 2.7721 1.6946 Frc consts -- 0.8828 1.5557 0.9699 IR Inten -- 12.0471 193.4370 0.0166 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.05 -0.03 0.02 -0.05 0.01 -0.01 0.03 2 6 -0.03 -0.01 -0.04 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 3 6 0.01 0.06 -0.04 0.04 -0.01 0.07 0.05 0.01 0.08 4 6 0.02 -0.02 0.06 -0.02 0.01 -0.04 -0.06 0.00 -0.13 5 6 -0.01 -0.02 0.00 -0.02 -0.01 -0.04 0.06 -0.01 0.13 6 6 -0.07 0.09 -0.03 0.04 0.00 0.07 -0.05 0.02 -0.08 7 6 0.05 -0.06 -0.08 0.02 0.05 0.06 0.01 -0.01 -0.01 8 6 -0.01 -0.07 0.05 0.03 -0.05 0.05 -0.01 -0.01 0.01 9 1 0.12 0.05 0.10 -0.20 0.00 -0.31 -0.15 0.02 -0.33 10 1 -0.11 -0.10 -0.33 0.08 0.01 0.17 0.26 -0.04 0.50 11 1 -0.07 -0.14 0.03 0.09 -0.01 0.18 -0.26 -0.01 -0.51 12 1 0.03 0.07 0.30 -0.19 0.01 -0.31 0.15 0.00 0.33 13 1 0.24 0.45 -0.05 -0.24 -0.07 -0.17 0.02 0.08 -0.03 14 1 -0.29 0.23 -0.09 -0.25 0.05 -0.17 -0.03 0.07 0.03 15 8 0.04 0.00 -0.02 0.18 0.01 -0.09 0.00 0.00 0.00 16 8 -0.02 0.00 0.05 -0.07 -0.01 0.19 0.00 0.00 0.00 17 16 0.00 0.00 -0.01 -0.04 0.00 -0.04 0.00 0.00 0.00 18 1 -0.38 -0.04 0.15 -0.01 0.16 -0.38 -0.06 0.00 0.01 19 1 0.20 -0.07 -0.22 -0.03 -0.13 -0.39 0.06 0.00 -0.02 28 29 30 A A A Frequencies -- 1023.4007 1048.8355 1103.9148 Red. masses -- 1.7749 1.1994 1.7979 Frc consts -- 1.0953 0.7774 1.2909 IR Inten -- 42.4986 2.5908 3.3865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.04 0.00 0.00 0.03 -0.01 0.04 0.01 2 6 -0.01 0.00 -0.03 -0.01 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 -0.01 0.00 0.00 0.07 0.15 -0.03 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.08 -0.15 -0.04 6 6 -0.01 0.03 0.03 0.00 -0.01 0.00 -0.02 -0.06 0.00 7 6 0.08 0.01 0.05 -0.05 0.03 -0.06 0.01 -0.01 -0.01 8 6 0.06 -0.02 0.03 0.06 0.02 0.06 0.00 0.01 -0.01 9 1 -0.08 -0.03 -0.05 -0.04 -0.01 -0.01 -0.54 0.04 0.27 10 1 -0.02 0.04 0.03 -0.01 0.03 0.02 -0.02 0.30 0.02 11 1 -0.02 -0.05 0.04 0.01 0.02 -0.01 -0.01 -0.31 -0.01 12 1 -0.10 0.03 -0.05 0.02 -0.01 0.01 -0.53 -0.08 0.27 13 1 -0.33 0.23 -0.39 0.29 -0.21 0.34 0.04 0.03 0.02 14 1 -0.26 -0.16 -0.30 -0.35 -0.23 -0.40 0.05 -0.03 0.02 15 8 -0.12 0.00 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.03 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 0.00 17 16 0.06 0.00 0.04 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.29 0.17 -0.38 0.28 -0.10 0.28 -0.05 -0.01 0.03 19 1 -0.21 -0.12 -0.32 -0.31 -0.11 -0.35 -0.04 0.01 0.04 31 32 33 A A A Frequencies -- 1165.1314 1193.3360 1222.5480 Red. masses -- 1.3461 1.0585 17.7698 Frc consts -- 1.0766 0.8881 15.6482 IR Inten -- 11.1763 1.4791 221.5815 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 -0.01 0.01 2 6 0.03 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 -0.01 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 -0.01 -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 -0.04 -0.15 0.26 0.03 -0.13 0.01 -0.01 0.01 10 1 -0.25 0.50 0.13 -0.28 0.56 0.15 0.01 -0.02 0.01 11 1 0.23 0.52 -0.09 -0.25 -0.58 0.10 0.01 0.02 0.01 12 1 -0.30 -0.07 0.15 0.26 -0.01 -0.13 0.00 0.01 0.02 13 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.12 0.12 -0.17 14 1 -0.03 0.05 0.00 -0.01 0.04 0.01 -0.14 -0.14 -0.21 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.01 -0.20 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.03 -0.54 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 -0.02 0.38 18 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.01 19 1 0.17 -0.02 -0.06 0.02 0.00 0.00 -0.04 -0.02 -0.03 34 35 36 A A A Frequencies -- 1268.9716 1304.0525 1313.9280 Red. masses -- 1.3199 1.1451 1.1797 Frc consts -- 1.2523 1.1473 1.2000 IR Inten -- 0.0205 14.9633 56.4755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.04 0.00 0.05 0.01 -0.06 0.00 0.03 2 6 0.05 0.09 -0.03 -0.03 0.05 0.01 -0.06 -0.03 0.03 3 6 0.01 -0.03 0.00 -0.04 -0.02 0.02 0.00 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.03 0.00 0.01 0.04 0.00 5 6 0.00 -0.03 0.00 0.01 0.01 0.00 0.01 -0.05 -0.01 6 6 -0.01 -0.03 0.00 0.03 -0.03 -0.02 -0.01 -0.01 0.01 7 6 0.00 -0.03 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.01 -0.03 0.00 -0.02 0.00 0.01 -0.02 0.01 0.00 9 1 -0.61 -0.06 0.29 0.02 -0.01 -0.02 0.17 0.03 -0.08 10 1 -0.05 0.07 0.03 0.11 -0.20 -0.06 0.02 0.01 -0.01 11 1 0.05 0.07 -0.02 -0.08 -0.20 0.03 0.06 0.07 -0.03 12 1 0.61 -0.01 -0.29 0.04 -0.02 -0.02 0.18 -0.01 -0.09 13 1 0.05 0.12 0.01 -0.11 -0.31 0.00 0.20 0.52 0.02 14 1 -0.06 0.12 0.00 0.19 -0.46 -0.03 0.17 -0.36 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 -0.07 -0.01 0.00 -0.36 -0.02 0.22 0.46 0.03 -0.30 19 1 0.07 -0.01 0.00 0.50 0.01 -0.33 0.29 0.01 -0.21 37 38 39 A A A Frequencies -- 1355.1915 1381.6822 1450.4839 Red. masses -- 2.0232 1.9568 6.6457 Frc consts -- 2.1893 2.2009 8.2379 IR Inten -- 0.1394 2.4422 27.7395 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 0.35 0.10 2 6 0.05 0.09 -0.03 -0.06 -0.08 0.02 -0.16 -0.36 0.07 3 6 -0.10 -0.09 0.05 -0.06 0.00 0.03 0.20 0.12 -0.10 4 6 -0.04 0.08 0.02 0.01 0.15 0.00 -0.03 -0.17 0.01 5 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.04 0.17 0.02 6 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.20 -0.10 -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 -0.02 0.07 -0.04 -0.04 0.04 0.02 -0.02 9 1 0.20 -0.05 -0.10 0.47 0.03 -0.22 0.01 0.04 0.00 10 1 0.21 -0.44 -0.12 0.12 -0.12 -0.07 -0.23 0.30 0.12 11 1 -0.19 -0.45 0.08 0.13 0.15 -0.06 -0.22 -0.32 0.10 12 1 -0.18 -0.06 0.08 0.47 0.00 -0.23 0.02 -0.04 0.00 13 1 0.10 0.31 0.03 -0.01 -0.22 0.00 0.02 0.07 -0.02 14 1 -0.10 0.30 -0.01 -0.01 0.21 0.02 0.03 -0.07 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.03 -0.14 -0.27 0.03 0.17 -0.26 0.02 0.10 19 1 -0.16 -0.05 0.14 -0.26 -0.05 0.17 -0.26 -0.04 0.10 40 41 42 A A A Frequencies -- 1525.9137 1636.2466 1648.8601 Red. masses -- 6.7998 9.5763 9.8649 Frc consts -- 9.3284 15.1058 15.8019 IR Inten -- 77.2612 3.6538 2.5165 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.26 -0.07 0.42 0.19 -0.15 -0.20 -0.09 0.07 2 6 0.29 -0.26 -0.11 -0.43 0.15 0.16 -0.09 0.04 0.03 3 6 -0.17 0.04 0.07 -0.05 0.08 0.03 -0.29 0.19 0.15 4 6 0.07 -0.02 -0.04 0.13 -0.09 -0.06 0.28 -0.31 -0.14 5 6 0.08 0.03 -0.04 -0.04 -0.01 0.02 0.28 0.33 -0.13 6 6 -0.16 -0.05 0.06 -0.05 0.02 0.02 -0.28 -0.22 0.13 7 6 -0.15 -0.19 0.10 -0.29 -0.19 0.10 0.17 0.11 -0.06 8 6 -0.17 0.19 0.12 0.31 -0.17 -0.12 0.09 -0.05 -0.03 9 1 0.25 0.05 -0.10 -0.09 0.06 0.03 -0.03 0.18 0.01 10 1 0.10 -0.08 -0.04 0.03 0.11 -0.02 0.19 -0.04 -0.10 11 1 0.10 0.07 -0.03 0.03 0.13 0.00 0.19 0.03 -0.09 12 1 0.24 -0.04 -0.10 0.09 0.01 -0.03 -0.05 -0.18 0.01 13 1 -0.22 0.20 -0.14 -0.18 0.11 0.07 0.10 -0.05 -0.06 14 1 -0.25 -0.22 -0.16 0.17 0.12 -0.07 0.05 0.03 -0.03 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.09 -0.11 -0.05 0.06 -0.16 -0.06 -0.02 0.09 0.04 19 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 0.00 -0.04 0.02 43 44 45 A A A Frequencies -- 1727.9199 2698.2174 2702.7402 Red. masses -- 9.5882 1.0939 1.0953 Frc consts -- 16.8669 4.6925 4.7139 IR Inten -- 0.4629 26.9737 80.9962 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 -0.15 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.20 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.23 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.38 -0.18 0.17 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 0.01 0.02 -0.02 -0.02 0.03 -0.05 -0.05 8 6 0.01 -0.02 -0.01 -0.03 -0.05 0.05 0.01 0.03 -0.02 9 1 -0.08 -0.17 0.03 0.00 -0.03 0.00 0.00 0.01 0.00 10 1 -0.03 -0.27 0.01 0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.04 -0.27 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.08 -0.17 -0.04 0.00 -0.02 0.00 0.00 -0.04 0.00 13 1 -0.01 0.00 -0.02 -0.24 0.08 0.25 -0.50 0.16 0.53 14 1 0.01 0.00 0.02 0.49 0.21 -0.55 -0.22 -0.09 0.25 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.00 0.04 0.21 0.05 0.08 0.49 0.11 19 1 -0.01 -0.02 0.00 -0.09 0.47 -0.07 0.05 -0.23 0.03 46 47 48 A A A Frequencies -- 2744.1011 2748.4978 2753.7361 Red. masses -- 1.0696 1.0690 1.0714 Frc consts -- 4.7452 4.7577 4.7869 IR Inten -- 42.7884 52.9206 55.0496 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 0.01 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.01 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 -0.04 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 -0.02 0.46 0.02 -0.02 0.57 0.02 -0.02 0.51 0.02 10 1 -0.42 -0.26 0.20 -0.32 -0.20 0.15 0.36 0.22 -0.17 11 1 0.43 -0.23 -0.21 -0.33 0.18 0.16 -0.35 0.19 0.17 12 1 0.00 0.46 0.02 0.00 -0.57 -0.02 0.00 0.50 0.02 13 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.03 0.08 14 1 0.02 0.01 -0.02 0.03 0.02 -0.04 0.08 0.05 -0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.02 0.01 -0.02 -0.15 -0.04 19 1 0.00 0.01 0.00 0.00 -0.04 0.01 0.02 -0.18 0.03 49 50 51 A A A Frequencies -- 2760.4862 2761.9317 2770.5367 Red. masses -- 1.0582 1.0728 1.0576 Frc consts -- 4.7510 4.8217 4.7832 IR Inten -- 403.6698 268.1430 25.3465 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 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 -0.01 0.00 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 5 6 -0.02 0.01 0.01 -0.03 0.01 0.02 0.01 -0.01 -0.01 6 6 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 7 6 0.02 0.02 -0.01 -0.02 -0.03 0.01 -0.03 -0.04 0.01 8 6 -0.03 0.04 0.01 0.00 0.00 0.00 -0.02 0.03 0.01 9 1 0.00 -0.03 0.00 -0.02 0.39 0.02 0.01 -0.20 -0.01 10 1 0.06 0.04 -0.03 0.43 0.26 -0.20 -0.16 -0.10 0.07 11 1 0.26 -0.14 -0.13 0.36 -0.19 -0.18 -0.17 0.09 0.08 12 1 0.00 -0.27 -0.01 0.00 -0.28 -0.01 0.00 0.21 0.01 13 1 -0.14 0.06 0.16 0.19 -0.08 -0.21 0.26 -0.11 -0.29 14 1 0.26 0.15 -0.30 -0.01 0.00 0.01 0.19 0.11 -0.23 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 -0.35 -0.09 0.04 0.41 0.11 0.06 0.56 0.15 19 1 0.09 -0.65 0.12 -0.01 0.05 -0.01 0.06 -0.46 0.09 ------------------- - 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.986642575.695512760.86954 X 0.99978 0.00106 -0.02110 Y -0.00084 0.99994 0.01056 Z 0.02111 -0.01054 0.99972 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09645 0.03363 0.03137 Rotational constants (GHZ): 2.00976 0.70068 0.65369 1 imaginary frequencies ignored. Zero-point vibrational energy 345412.1 (Joules/Mol) 82.55548 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.45 114.51 142.26 218.99 239.72 (Kelvin) 329.40 349.96 415.76 528.91 590.81 637.42 647.74 700.88 803.75 1018.90 1042.38 1077.26 1170.00 1180.94 1238.07 1286.66 1359.12 1375.57 1375.93 1404.16 1418.08 1472.44 1509.04 1588.29 1676.36 1716.94 1758.97 1825.76 1876.24 1890.45 1949.82 1987.93 2086.92 2195.45 2354.19 2372.34 2486.09 3882.13 3888.64 3948.14 3954.47 3962.01 3971.72 3973.80 3986.18 Zero-point correction= 0.131561 (Hartree/Particle) Thermal correction to Energy= 0.141980 Thermal correction to Enthalpy= 0.142924 Thermal correction to Gibbs Free Energy= 0.095110 Sum of electronic and zero-point Energies= 0.135616 Sum of electronic and thermal Energies= 0.146035 Sum of electronic and thermal Enthalpies= 0.146979 Sum of electronic and thermal Free Energies= 0.099165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.094 38.310 100.632 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.316 32.348 29.132 Vibration 1 0.599 1.967 4.063 Vibration 2 0.600 1.963 3.901 Vibration 3 0.604 1.950 3.476 Vibration 4 0.619 1.900 2.644 Vibration 5 0.624 1.884 2.473 Vibration 6 0.652 1.797 1.887 Vibration 7 0.659 1.774 1.779 Vibration 8 0.686 1.694 1.480 Vibration 9 0.740 1.539 1.090 Vibration 10 0.775 1.447 0.924 Vibration 11 0.803 1.376 0.817 Vibration 12 0.809 1.360 0.795 Vibration 13 0.843 1.279 0.691 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.178841D-43 -43.747532 -100.732414 Total V=0 0.583424D+17 16.765985 38.605106 Vib (Bot) 0.230942D-57 -57.636497 -132.712940 Vib (Bot) 1 0.281266D+01 0.449117 1.034131 Vib (Bot) 2 0.258767D+01 0.412908 0.950757 Vib (Bot) 3 0.207612D+01 0.317252 0.730500 Vib (Bot) 4 0.133132D+01 0.124282 0.286171 Vib (Bot) 5 0.121088D+01 0.083100 0.191346 Vib (Bot) 6 0.860684D+00 -0.065156 -0.150027 Vib (Bot) 7 0.804952D+00 -0.094230 -0.216973 Vib (Bot) 8 0.662151D+00 -0.179043 -0.412262 Vib (Bot) 9 0.496051D+00 -0.304473 -0.701076 Vib (Bot) 10 0.430647D+00 -0.365879 -0.842467 Vib (Bot) 11 0.389260D+00 -0.409760 -0.943508 Vib (Bot) 12 0.380848D+00 -0.419248 -0.965354 Vib (Bot) 13 0.341215D+00 -0.466972 -1.075243 Vib (Bot) 14 0.278587D+00 -0.555038 -1.278023 Vib (V=0) 0.753388D+03 2.877019 6.624581 Vib (V=0) 1 0.335676D+01 0.525920 1.210975 Vib (V=0) 2 0.313553D+01 0.496311 1.142798 Vib (V=0) 3 0.263548D+01 0.420859 0.969064 Vib (V=0) 4 0.192212D+01 0.283779 0.653426 Vib (V=0) 5 0.181005D+01 0.257690 0.593353 Vib (V=0) 6 0.149538D+01 0.174751 0.402379 Vib (V=0) 7 0.144760D+01 0.160649 0.369908 Vib (V=0) 8 0.132973D+01 0.123762 0.284972 Vib (V=0) 9 0.120432D+01 0.080742 0.185915 Vib (V=0) 10 0.115989D+01 0.064417 0.148326 Vib (V=0) 11 0.113366D+01 0.054482 0.125450 Vib (V=0) 12 0.112853D+01 0.052512 0.120913 Vib (V=0) 13 0.110533D+01 0.043493 0.100146 Vib (V=0) 14 0.107237D+01 0.030346 0.069874 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904590D+06 5.956452 13.715237 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013048 -0.000002456 -0.000000610 2 6 -0.000004374 0.000008218 -0.000007397 3 6 0.000001744 -0.000001358 0.000000893 4 6 -0.000002379 0.000001993 -0.000000554 5 6 0.000002957 0.000001825 0.000002726 6 6 -0.000006848 -0.000001606 -0.000000690 7 6 -0.000870596 0.001085831 0.001079420 8 6 0.000003636 -0.000012438 0.000007333 9 1 -0.000000191 -0.000000080 -0.000000018 10 1 0.000000045 0.000000007 -0.000000287 11 1 0.000000381 0.000000008 -0.000000626 12 1 0.000000055 0.000000131 -0.000001724 13 1 0.000000751 -0.000001587 0.000000955 14 1 -0.000000794 0.000002665 -0.000002936 15 8 0.000000360 0.000003225 -0.000000876 16 8 0.000000119 0.000005947 -0.000000883 17 16 0.000883331 -0.001086861 -0.001078174 18 1 0.000001580 -0.000000374 -0.000000499 19 1 0.000003272 -0.000003091 0.000003948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086861 RMS 0.000330519 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001577520 RMS 0.000158967 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 --- -0.02111 0.00532 0.00664 0.00712 0.00857 Eigenvalues --- 0.01096 0.01492 0.01703 0.01908 0.02056 Eigenvalues --- 0.02226 0.02304 0.02422 0.02873 0.03022 Eigenvalues --- 0.03233 0.03467 0.04014 0.04182 0.04337 Eigenvalues --- 0.04653 0.05028 0.05685 0.10295 0.10930 Eigenvalues --- 0.11038 0.11052 0.12266 0.12724 0.14801 Eigenvalues --- 0.14947 0.16006 0.25622 0.25683 0.26058 Eigenvalues --- 0.26206 0.27020 0.27383 0.27709 0.27992 Eigenvalues --- 0.31750 0.35165 0.39257 0.42962 0.49728 Eigenvalues --- 0.52234 0.56706 0.59824 0.63614 0.70374 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 D19 D22 A28 D9 1 0.75404 0.32429 0.28151 -0.19548 -0.16615 D12 D10 A26 D13 R5 1 -0.14282 -0.13834 -0.12725 -0.11500 -0.10051 Angle between quadratic step and forces= 69.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008291 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75648 -0.00010 0.00000 0.00002 0.00002 2.75650 R2 2.75406 -0.00001 0.00000 0.00001 0.00001 2.75408 R3 2.59654 -0.00003 0.00000 -0.00005 -0.00005 2.59649 R4 2.75138 0.00000 0.00000 0.00002 0.00002 2.75141 R5 2.60265 -0.00009 0.00000 -0.00005 -0.00005 2.60260 R6 2.56146 0.00000 0.00000 -0.00001 -0.00001 2.56144 R7 2.05961 0.00000 0.00000 0.00000 0.00000 2.05961 R8 2.73527 0.00000 0.00000 0.00001 0.00001 2.73529 R9 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R10 2.56083 0.00000 0.00000 0.00000 0.00000 2.56083 R11 2.05894 0.00000 0.00000 0.00000 0.00000 2.05894 R12 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R13 2.05030 0.00000 0.00000 0.00000 0.00000 2.05029 R14 4.53534 -0.00158 0.00000 0.00000 0.00000 4.53534 R15 2.04761 0.00000 0.00000 0.00001 0.00001 2.04762 R16 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R17 4.39855 -0.00008 0.00000 0.00019 0.00019 4.39874 R18 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R19 2.69454 0.00000 0.00000 0.00000 0.00000 2.69454 R20 2.69123 0.00000 0.00000 -0.00001 -0.00001 2.69122 A1 2.05844 0.00002 0.00000 0.00000 0.00000 2.05843 A2 2.09311 -0.00002 0.00000 0.00004 0.00004 2.09315 A3 2.11772 0.00000 0.00000 -0.00003 -0.00003 2.11769 A4 2.06069 0.00001 0.00000 -0.00001 -0.00001 2.06068 A5 2.08797 -0.00011 0.00000 0.00002 0.00002 2.08799 A6 2.11938 0.00009 0.00000 -0.00002 -0.00002 2.11936 A7 2.11855 -0.00001 0.00000 0.00001 0.00001 2.11856 A8 2.04542 0.00000 0.00000 -0.00001 -0.00001 2.04541 A9 2.11908 0.00000 0.00000 0.00000 0.00000 2.11909 A10 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A11 2.12247 0.00000 0.00000 0.00000 0.00000 2.12248 A12 2.05623 0.00000 0.00000 -0.00001 -0.00001 2.05623 A13 2.10471 -0.00001 0.00000 0.00000 0.00000 2.10470 A14 2.05599 0.00000 0.00000 0.00000 0.00000 2.05599 A15 2.12247 0.00000 0.00000 0.00001 0.00001 2.12248 A16 2.11893 -0.00001 0.00000 0.00001 0.00001 2.11894 A17 2.04468 0.00000 0.00000 -0.00001 -0.00001 2.04467 A18 2.11945 0.00001 0.00000 0.00000 0.00000 2.11945 A19 2.16977 0.00002 0.00000 0.00003 0.00003 2.16980 A20 1.58292 0.00013 0.00000 0.00001 0.00001 1.58293 A21 2.11624 -0.00004 0.00000 -0.00001 -0.00001 2.11623 A22 1.42897 0.00000 0.00000 -0.00006 -0.00006 1.42891 A23 1.95209 0.00000 0.00000 -0.00002 -0.00002 1.95208 A24 1.99272 -0.00010 0.00000 0.00003 0.00003 1.99276 A25 2.16028 0.00003 0.00000 0.00007 0.00007 2.16035 A26 1.61113 -0.00014 0.00000 -0.00001 -0.00001 1.61112 A27 2.11230 -0.00001 0.00000 -0.00005 -0.00005 2.11225 A28 1.47359 -0.00005 0.00000 -0.00003 -0.00003 1.47356 A29 1.95025 0.00000 0.00000 0.00002 0.00002 1.95027 A30 1.96034 0.00016 0.00000 -0.00003 -0.00003 1.96031 A31 1.28064 0.00016 0.00000 0.00000 0.00000 1.28064 A32 1.87276 -0.00006 0.00000 -0.00003 -0.00003 1.87273 A33 1.98783 0.00000 0.00000 0.00022 0.00022 1.98805 A34 1.87044 -0.00004 0.00000 -0.00007 -0.00007 1.87036 A35 1.97641 -0.00003 0.00000 -0.00018 -0.00018 1.97623 A36 2.24111 0.00003 0.00000 0.00004 0.00004 2.24115 D1 -0.00272 -0.00005 0.00000 -0.00005 -0.00005 -0.00277 D2 -2.96091 -0.00005 0.00000 0.00001 0.00001 -2.96090 D3 2.96284 -0.00008 0.00000 -0.00005 -0.00005 2.96279 D4 0.00466 -0.00007 0.00000 0.00001 0.00001 0.00467 D5 -0.02393 0.00003 0.00000 0.00006 0.00006 -0.02387 D6 3.13508 0.00001 0.00000 0.00009 0.00009 3.13517 D7 -2.98688 0.00006 0.00000 0.00005 0.00005 -2.98683 D8 0.17213 0.00004 0.00000 0.00008 0.00008 0.17221 D9 0.62976 0.00001 0.00000 -0.00008 -0.00008 0.62968 D10 -0.77742 -0.00007 0.00000 -0.00001 -0.00001 -0.77743 D11 -2.85620 -0.00003 0.00000 -0.00006 -0.00006 -2.85626 D12 -2.69396 -0.00001 0.00000 -0.00008 -0.00008 -2.69404 D13 2.18204 -0.00009 0.00000 -0.00001 -0.00001 2.18203 D14 0.10326 -0.00005 0.00000 -0.00005 -0.00005 0.10320 D15 0.02794 0.00005 0.00000 0.00001 0.00001 0.02795 D16 -3.13102 0.00002 0.00000 0.00002 0.00002 -3.13100 D17 2.98265 0.00002 0.00000 -0.00004 -0.00004 2.98261 D18 -0.17631 0.00000 0.00000 -0.00004 -0.00004 -0.17634 D19 -0.67753 -0.00003 0.00000 0.00001 0.00001 -0.67752 D20 0.80329 -0.00019 0.00000 -0.00004 -0.00004 0.80324 D21 2.86088 -0.00008 0.00000 -0.00011 -0.00011 2.86077 D22 2.65380 -0.00002 0.00000 0.00007 0.00007 2.65387 D23 -2.14856 -0.00017 0.00000 0.00002 0.00002 -2.14855 D24 -0.09097 -0.00007 0.00000 -0.00005 -0.00005 -0.09102 D25 -0.02701 -0.00001 0.00000 0.00002 0.00002 -0.02699 D26 3.11975 -0.00002 0.00000 0.00001 0.00001 3.11975 D27 3.13268 0.00001 0.00000 0.00002 0.00002 3.13269 D28 -0.00375 0.00001 0.00000 0.00000 0.00000 -0.00375 D29 -0.00041 -0.00002 0.00000 -0.00002 -0.00002 -0.00043 D30 -3.13692 0.00000 0.00000 -0.00005 -0.00005 -3.13697 D31 3.13621 -0.00001 0.00000 0.00000 0.00000 3.13621 D32 -0.00031 0.00000 0.00000 -0.00003 -0.00003 -0.00034 D33 0.02618 0.00001 0.00000 -0.00002 -0.00002 0.02615 D34 -3.13358 0.00003 0.00000 -0.00006 -0.00006 -3.13364 D35 -3.12069 -0.00001 0.00000 0.00001 0.00001 -3.12068 D36 0.00274 0.00001 0.00000 -0.00003 -0.00003 0.00271 D37 0.87766 0.00001 0.00000 -0.00004 -0.00004 0.87762 D38 2.68017 0.00002 0.00000 -0.00011 -0.00011 2.68006 D39 -1.01687 -0.00001 0.00000 0.00019 0.00019 -1.01668 D40 -1.29699 0.00001 0.00000 -0.00008 -0.00008 -1.29707 D41 0.50552 0.00002 0.00000 -0.00015 -0.00015 0.50537 D42 3.09166 -0.00001 0.00000 0.00016 0.00016 3.09181 D43 3.06003 0.00001 0.00000 -0.00004 -0.00004 3.05999 D44 -1.42065 0.00002 0.00000 -0.00011 -0.00011 -1.42076 D45 1.16549 -0.00001 0.00000 0.00020 0.00020 1.16569 D46 -0.87750 -0.00007 0.00000 0.00004 0.00004 -0.87746 D47 -2.68304 -0.00005 0.00000 0.00006 0.00006 -2.68299 D48 1.03154 -0.00001 0.00000 0.00030 0.00030 1.03185 D49 1.28177 -0.00003 0.00000 0.00011 0.00011 1.28188 D50 -0.52378 -0.00001 0.00000 0.00013 0.00013 -0.52365 D51 -3.09238 0.00003 0.00000 0.00038 0.00038 -3.09200 D52 -3.05990 -0.00004 0.00000 0.00011 0.00011 -3.05979 D53 1.41774 -0.00002 0.00000 0.00013 0.00013 1.41787 D54 -1.15086 0.00002 0.00000 0.00038 0.00038 -1.15048 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000624 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-3.916754D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4587 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.4574 -DE/DX = 0.0 ! ! R3 R(1,7) 1.374 -DE/DX = 0.0 ! ! R4 R(2,3) 1.456 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3773 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3555 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4474 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3551 -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) 1.085 -DE/DX = 0.0 ! ! R14 R(7,17) 2.4 -DE/DX = -0.0016 ! ! R15 R(7,18) 1.0835 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0869 -DE/DX = 0.0 ! ! R17 R(8,17) 2.3276 -DE/DX = -0.0001 ! ! R18 R(8,19) 1.0845 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4241 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9399 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9264 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3367 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0687 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.6319 -DE/DX = -0.0001 ! ! A6 A(3,2,8) 121.4316 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 121.3839 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1939 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4146 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5771 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6088 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.8135 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5909 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7996 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6088 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4056 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1514 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4353 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.3185 -DE/DX = 0.0 ! ! A20 A(1,7,17) 90.6944 -DE/DX = 0.0001 ! ! A21 A(1,7,18) 121.2516 -DE/DX = 0.0 ! ! A22 A(13,7,17) 81.8739 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.8467 -DE/DX = 0.0 ! ! A24 A(17,7,18) 114.1746 -DE/DX = -0.0001 ! ! A25 A(2,8,14) 123.775 -DE/DX = 0.0 ! ! A26 A(2,8,17) 92.3111 -DE/DX = -0.0001 ! ! A27 A(2,8,19) 121.0258 -DE/DX = 0.0 ! ! A28 A(14,8,17) 84.4307 -DE/DX = -0.0001 ! ! A29 A(14,8,19) 111.7413 -DE/DX = 0.0 ! ! A30 A(17,8,19) 112.319 -DE/DX = 0.0002 ! ! A31 A(7,17,8) 73.3753 -DE/DX = 0.0002 ! ! A32 A(7,17,15) 107.3013 -DE/DX = -0.0001 ! ! A33 A(7,17,16) 113.8943 -DE/DX = 0.0 ! ! A34 A(8,17,15) 107.168 -DE/DX = 0.0 ! ! A35 A(8,17,16) 113.2397 -DE/DX = 0.0 ! ! A36 A(15,17,16) 128.4061 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1561 -DE/DX = -0.0001 ! ! D2 D(6,1,2,8) -169.6476 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7583 -DE/DX = -0.0001 ! ! D4 D(7,1,2,8) 0.2669 -DE/DX = -0.0001 ! ! D5 D(2,1,6,5) -1.371 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.6269 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.1358 -DE/DX = 0.0001 ! ! D8 D(7,1,6,12) 9.8621 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.0827 -DE/DX = 0.0 ! ! D10 D(2,1,7,17) -44.5429 -DE/DX = -0.0001 ! ! D11 D(2,1,7,18) -163.6483 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -154.3528 -DE/DX = 0.0 ! ! D13 D(6,1,7,17) 125.0216 -DE/DX = -0.0001 ! ! D14 D(6,1,7,18) 5.9162 -DE/DX = -0.0001 ! ! D15 D(1,2,3,4) 1.6007 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.3942 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 170.8934 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -10.1016 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -38.8196 -DE/DX = 0.0 ! ! D20 D(1,2,8,17) 46.0249 -DE/DX = -0.0002 ! ! D21 D(1,2,8,19) 163.9164 -DE/DX = -0.0001 ! ! D22 D(3,2,8,14) 152.0518 -DE/DX = 0.0 ! ! D23 D(3,2,8,17) -123.1037 -DE/DX = -0.0002 ! ! D24 D(3,2,8,19) -5.2122 -DE/DX = -0.0001 ! ! D25 D(2,3,4,5) -1.5478 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.7484 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.4891 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.2146 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0233 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7323 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.6915 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0175 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4997 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.541 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8025 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1568 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 50.2864 -DE/DX = 0.0 ! ! D38 D(1,7,17,15) 153.5625 -DE/DX = 0.0 ! ! D39 D(1,7,17,16) -58.2626 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) -74.3122 -DE/DX = 0.0 ! ! D41 D(13,7,17,15) 28.964 -DE/DX = 0.0 ! ! D42 D(13,7,17,16) 177.1388 -DE/DX = 0.0 ! ! D43 D(18,7,17,8) 175.3265 -DE/DX = 0.0 ! ! D44 D(18,7,17,15) -81.3973 -DE/DX = 0.0 ! ! D45 D(18,7,17,16) 66.7775 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) -50.2769 -DE/DX = -0.0001 ! ! D47 D(2,8,17,15) -153.727 -DE/DX = -0.0001 ! ! D48 D(2,8,17,16) 59.103 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 73.4399 -DE/DX = 0.0 ! ! D50 D(14,8,17,15) -30.0102 -DE/DX = 0.0 ! ! D51 D(14,8,17,16) -177.1801 -DE/DX = 0.0 ! ! D52 D(19,8,17,7) -175.3195 -DE/DX = 0.0 ! ! D53 D(19,8,17,15) 81.2303 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 13:01:17 2017.