Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5664. 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 25-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\Cheletropic TS Opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.79376 -0.70724 -0.0002 C 0.79506 0.70868 -0.00016 C 2.03133 1.38781 -0.00024 C 3.24095 0.69776 -0.00036 C 3.23967 -0.70079 -0.00039 C 2.02878 -1.38862 -0.00031 C -0.40745 -1.54445 -0.00012 C -0.40459 1.54777 -0.00004 H 2.03589 2.47789 -0.00021 H 4.18196 1.24478 -0.00042 H 4.17967 -1.24954 -0.00049 H 2.0314 -2.47871 -0.00034 H -0.61535 -2.09734 -0.90625 H -0.61325 2.09992 -0.90625 S -2.10579 -0.00011 0.00032 O -2.76183 -0.00018 -1.26266 O -2.76126 -0.00024 1.26361 H -0.61296 2.10005 0.90615 H -0.61507 -2.09756 0.90594 Add virtual bond connecting atoms S15 and C7 Dist= 4.34D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.35D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4159 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4105 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4642 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4105 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.464 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3926 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3985 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3926 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0817 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.2955 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0817 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.0815 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4232 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4232 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.8335 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.9284 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 116.2381 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.8345 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.9178 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.2477 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5148 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.0211 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.4641 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.6508 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.1264 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.2228 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.6513 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.2227 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.126 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5151 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 119.0243 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.4606 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 116.7381 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 102.8435 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 116.7378 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 101.6447 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 113.7942 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 101.6455 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 116.7856 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 102.731 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 116.7853 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 101.5965 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 113.8419 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 101.5974 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 84.5793 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.9281 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.9286 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.9284 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.929 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 125.1277 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9996 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9996 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0003 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9999 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9999 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0003 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 110.277 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0065 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -110.2909 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -69.7234 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.993 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 69.7087 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0003 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -180.0 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0003 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -110.1696 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0066 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 110.1838 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 69.8307 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9931 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -69.8158 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0003 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9996 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9999 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0001 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -180.0 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0003 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -180.0 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9996 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0001 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0073 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 109.2628 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -109.2488 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.2003 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -11.9448 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 129.5436 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 121.2148 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) -129.5297 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) 11.9587 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0073 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -109.2625 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 109.2484 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.191 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 11.9357 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -129.5533 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -121.2056 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) 129.5392 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) -11.9499 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 0.793755 -0.707235 -0.000197 2 6 0 0.795061 0.708681 -0.000161 3 6 0 2.031335 1.387812 -0.000240 4 6 0 3.240954 0.697757 -0.000358 5 6 0 3.239665 -0.700785 -0.000393 6 6 0 2.028779 -1.388622 -0.000310 7 6 0 -0.407453 -1.544446 -0.000116 8 6 0 -0.404591 1.547771 -0.000039 9 1 0 2.035891 2.477892 -0.000212 10 1 0 4.181965 1.244779 -0.000423 11 1 0 4.179666 -1.249538 -0.000486 12 1 0 2.031402 -2.478706 -0.000337 13 1 0 -0.615354 -2.097336 -0.906246 14 1 0 -0.613249 2.099918 -0.906245 15 16 0 -2.105788 -0.000107 0.000323 16 8 0 -2.761834 -0.000179 -1.262659 17 8 0 -2.761255 -0.000244 1.263606 18 1 0 -0.612964 2.100054 0.906150 19 1 0 -0.615069 -2.097561 0.905943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415917 0.000000 3 C 2.433275 1.410529 0.000000 4 C 2.821841 2.445917 1.392607 0.000000 5 C 2.445919 2.821823 2.412944 1.398543 0.000000 6 C 1.410522 2.433257 2.776435 2.412954 1.392611 7 C 1.464180 2.553942 3.813899 4.282330 3.743425 8 C 2.553642 1.463980 2.441172 3.743330 4.282126 9 H 3.418762 2.160964 1.090090 2.149665 3.398979 10 H 3.910285 3.429070 2.155381 1.088455 2.161747 11 H 3.429065 3.910265 3.401609 2.161744 1.088454 12 H 2.160990 3.418768 3.866518 3.398961 2.149628 13 H 2.176900 3.268638 4.469012 4.848122 4.199059 14 H 3.268133 2.177123 2.884747 4.200187 4.848655 15 S 2.984523 2.986186 4.363726 5.392093 5.391180 16 O 3.838743 3.840298 5.147299 6.173652 6.172694 17 O 3.838637 3.840191 5.147128 6.173437 6.172479 18 H 3.268210 2.177120 2.884640 4.200104 4.848636 19 H 2.176897 3.268713 4.469054 4.848102 4.198976 6 7 8 9 10 6 C 0.000000 7 C 2.441210 0.000000 8 C 3.813619 3.092218 0.000000 9 H 3.866521 4.706287 2.611719 0.000000 10 H 3.401619 5.370525 4.596553 2.475116 0.000000 11 H 2.155379 4.596589 5.370321 4.299943 2.494318 12 H 1.090087 2.611677 4.706015 4.956600 4.299914 13 H 2.883476 1.081657 3.761973 5.364952 5.916462 14 H 4.468886 3.760959 1.081487 2.825191 4.954377 15 S 4.361493 2.295501 2.299999 4.826384 6.409803 16 O 5.145024 3.085755 3.089814 5.545518 7.166555 17 O 5.144852 3.085764 3.089824 5.545359 7.166321 18 H 4.468930 3.761108 1.081487 2.825011 4.954262 19 H 2.883370 1.081658 3.762120 5.365023 5.916441 11 12 13 14 15 11 H 0.000000 12 H 2.475054 0.000000 13 H 4.952916 2.823372 0.000000 14 H 5.917034 5.364573 4.197255 0.000000 15 S 6.408433 4.822841 2.727935 2.731235 0.000000 16 O 7.165082 5.541811 3.021998 3.025534 1.423208 17 O 7.164848 5.541650 3.702829 3.705788 1.423208 18 H 5.917014 5.364647 4.571965 1.812395 2.731249 19 H 4.952801 2.823194 1.812189 4.571964 2.727949 16 17 18 19 16 O 0.000000 17 O 2.526265 0.000000 18 H 3.705719 3.025588 0.000000 19 H 3.702762 3.022048 4.197616 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 0.793755 -0.707235 -0.000197 2 6 0 0.795061 0.708681 -0.000161 3 6 0 2.031335 1.387812 -0.000240 4 6 0 3.240954 0.697757 -0.000358 5 6 0 3.239665 -0.700785 -0.000393 6 6 0 2.028779 -1.388622 -0.000310 7 6 0 -0.407453 -1.544446 -0.000116 8 6 0 -0.404591 1.547771 -0.000039 9 1 0 2.035891 2.477892 -0.000212 10 1 0 4.181965 1.244779 -0.000423 11 1 0 4.179666 -1.249538 -0.000486 12 1 0 2.031402 -2.478706 -0.000337 13 1 0 -0.615354 -2.097336 -0.906246 14 1 0 -0.613249 2.099918 -0.906245 15 16 0 -2.105788 -0.000107 0.000323 16 8 0 -2.761834 -0.000179 -1.262659 17 8 0 -2.761255 -0.000244 1.263606 18 1 0 -0.612964 2.100054 0.906150 19 1 0 -0.615069 -2.097561 0.905943 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3505075 0.5913630 0.5259386 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 331.3095411938 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) = 0.151186323299E-01 A.U. after 22 cycles NFock= 21 Conv=0.87D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.35D-03 Max=7.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=2.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=3.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=9.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.07D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.53D-06 Max=4.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=8.07D-07 Max=8.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.71D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 19 RMS=4.70D-08 Max=9.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=9.77D-09 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=3.08D-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 -- -1.19320 -1.10472 -1.10398 -0.99934 -0.98809 Alpha occ. eigenvalues -- -0.88818 -0.85608 -0.78093 -0.74148 -0.73253 Alpha occ. eigenvalues -- -0.63021 -0.58488 -0.58337 -0.57941 -0.55682 Alpha occ. eigenvalues -- -0.55265 -0.54476 -0.53906 -0.52379 -0.52312 Alpha occ. eigenvalues -- -0.47015 -0.46063 -0.45879 -0.45323 -0.45032 Alpha occ. eigenvalues -- -0.40047 -0.35867 -0.34839 -0.33422 Alpha virt. eigenvalues -- -0.06704 0.00475 0.00503 0.01878 0.06259 Alpha virt. eigenvalues -- 0.08910 0.09983 0.13456 0.14843 0.16158 Alpha virt. eigenvalues -- 0.17542 0.17659 0.17839 0.18437 0.20191 Alpha virt. eigenvalues -- 0.20208 0.20346 0.21069 0.21851 0.21943 Alpha virt. eigenvalues -- 0.22105 0.22257 0.22831 0.26181 0.26800 Alpha virt. eigenvalues -- 0.26856 0.28762 0.31053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.974024 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.973846 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167727 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143349 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143414 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167722 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 4.524908 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.524373 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848196 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852369 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852368 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848233 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.828192 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.828335 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.184038 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.741189 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.741185 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828338 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.828194 Mulliken charges: 1 1 C 0.025976 2 C 0.026154 3 C -0.167727 4 C -0.143349 5 C -0.143414 6 C -0.167722 7 C -0.524908 8 C -0.524373 9 H 0.151804 10 H 0.147631 11 H 0.147632 12 H 0.151767 13 H 0.171808 14 H 0.171665 15 S 1.815962 16 O -0.741189 17 O -0.741185 18 H 0.171662 19 H 0.171806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025976 2 C 0.026154 3 C -0.015923 4 C 0.004282 5 C 0.004218 6 C -0.015956 7 C -0.181293 8 C -0.181047 15 S 1.815962 16 O -0.741189 17 O -0.741185 APT charges: 1 1 C 0.025976 2 C 0.026154 3 C -0.167727 4 C -0.143349 5 C -0.143414 6 C -0.167722 7 C -0.524908 8 C -0.524373 9 H 0.151804 10 H 0.147631 11 H 0.147632 12 H 0.151767 13 H 0.171808 14 H 0.171665 15 S 1.815962 16 O -0.741189 17 O -0.741185 18 H 0.171662 19 H 0.171806 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025976 2 C 0.026154 3 C -0.015923 4 C 0.004282 5 C 0.004218 6 C -0.015956 7 C -0.181293 8 C -0.181047 15 S 1.815962 16 O -0.741189 17 O -0.741185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0639 Y= -0.0041 Z= -0.0006 Tot= 3.0639 N-N= 3.313095411938D+02 E-N=-5.909230941049D+02 KE=-3.418279232069D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 118.985 0.195 114.444 -0.008 0.002 42.199 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 -0.000238820 0.000028864 -0.000000207 2 6 -0.000237351 -0.000027377 -0.000000375 3 6 0.000166691 0.000054807 0.000000566 4 6 -0.000023614 0.000145791 0.000000032 5 6 -0.000024122 -0.000146041 -0.000000088 6 6 0.000167079 -0.000054918 0.000000547 7 6 -0.056520989 0.051522592 0.000014743 8 6 -0.056548886 -0.051579186 0.000011994 9 1 -0.000028309 -0.000009808 0.000000007 10 1 0.000049989 -0.000031243 -0.000000027 11 1 0.000049979 0.000031119 0.000000005 12 1 -0.000028282 0.000009445 0.000000010 13 1 -0.000012753 -0.000071688 0.000039530 14 1 -0.000011636 0.000072873 0.000039881 15 16 0.113389486 0.000054680 -0.000025371 16 8 -0.000062865 -0.000000616 0.000159990 17 8 -0.000062666 -0.000000585 -0.000160807 18 1 -0.000010938 0.000073840 -0.000040282 19 1 -0.000011994 -0.000072552 -0.000040147 ------------------------------------------------------------------- Cartesian Forces: Max 0.113389486 RMS 0.020759646 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072195616 RMS 0.010019354 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 --- -0.01869 -0.00188 0.00400 0.00443 0.01092 Eigenvalues --- 0.01189 0.01202 0.01321 0.01815 0.02279 Eigenvalues --- 0.02377 0.02673 0.02761 0.02951 0.03123 Eigenvalues --- 0.03447 0.03536 0.03960 0.04829 0.05147 Eigenvalues --- 0.05607 0.05687 0.05711 0.06655 0.08828 Eigenvalues --- 0.10911 0.11221 0.11269 0.11791 0.13676 Eigenvalues --- 0.15099 0.15421 0.16513 0.23151 0.25648 Eigenvalues --- 0.25721 0.26214 0.26506 0.27080 0.27183 Eigenvalues --- 0.27787 0.28134 0.39386 0.39848 0.47121 Eigenvalues --- 0.49602 0.51288 0.52620 0.53454 0.54117 Eigenvalues --- 0.68308 Eigenvectors required to have negative eigenvalues: R17 R14 A31 A28 A30 1 0.63496 0.62096 -0.17302 -0.10627 -0.10625 A22 A24 D22 D19 D21 1 -0.10590 -0.10587 0.10044 0.10043 -0.10034 RFO step: Lambda0=8.723219821D-02 Lambda=-2.16969702D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.04465223 RMS(Int)= 0.00229816 Iteration 2 RMS(Cart)= 0.00198002 RMS(Int)= 0.00125143 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00125143 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67569 -0.00727 0.00000 -0.00270 -0.00327 2.67242 R2 2.66550 -0.00026 0.00000 0.00624 0.00616 2.67166 R3 2.76690 -0.00373 0.00000 -0.01592 -0.01614 2.75076 R4 2.66551 -0.00026 0.00000 0.00625 0.00617 2.67169 R5 2.76652 -0.00372 0.00000 -0.01673 -0.01699 2.74953 R6 2.63165 0.00046 0.00000 -0.00327 -0.00319 2.62845 R7 2.05997 -0.00001 0.00000 0.00070 0.00070 2.06067 R8 2.64286 0.00100 0.00000 0.00222 0.00238 2.64525 R9 2.05688 0.00003 0.00000 -0.00009 -0.00009 2.05679 R10 2.63165 0.00046 0.00000 -0.00326 -0.00318 2.62847 R11 2.05688 0.00003 0.00000 -0.00009 -0.00009 2.05679 R12 2.05997 -0.00001 0.00000 0.00070 0.00070 2.06067 R13 2.04404 0.00001 0.00000 -0.00744 -0.00744 2.03659 R14 4.33787 -0.07215 0.00000 0.14542 0.14570 4.48357 R15 2.04404 0.00001 0.00000 -0.00710 -0.00710 2.03694 R16 2.04371 0.00001 0.00000 -0.00812 -0.00812 2.03560 R17 4.34637 -0.07220 0.00000 0.16587 0.16612 4.51249 R18 2.04371 0.00001 0.00000 -0.00777 -0.00777 2.03594 R19 2.68947 -0.00011 0.00000 -0.00221 -0.00221 2.68727 R20 2.68947 -0.00011 0.00000 -0.00293 -0.00293 2.68654 A1 2.07404 0.00173 0.00000 -0.00280 -0.00260 2.07144 A2 2.18041 -0.00792 0.00000 0.01864 0.01752 2.19793 A3 2.02874 0.00619 0.00000 -0.01584 -0.01493 2.01380 A4 2.07405 0.00173 0.00000 -0.00270 -0.00248 2.07157 A5 2.18023 -0.00792 0.00000 0.01813 0.01697 2.19719 A6 2.02891 0.00619 0.00000 -0.01543 -0.01450 2.01440 A7 2.12083 -0.00154 0.00000 0.00459 0.00436 2.12519 A8 2.07731 0.00074 0.00000 -0.00381 -0.00370 2.07361 A9 2.08504 0.00080 0.00000 -0.00077 -0.00066 2.08438 A10 2.08830 -0.00019 0.00000 -0.00187 -0.00186 2.08644 A11 2.09660 0.00015 0.00000 0.00186 0.00185 2.09845 A12 2.09828 0.00004 0.00000 0.00002 0.00001 2.09830 A13 2.08831 -0.00019 0.00000 -0.00185 -0.00183 2.08648 A14 2.09828 0.00004 0.00000 0.00001 0.00000 2.09828 A15 2.09659 0.00015 0.00000 0.00184 0.00183 2.09842 A16 2.12084 -0.00154 0.00000 0.00463 0.00440 2.12524 A17 2.07737 0.00074 0.00000 -0.00372 -0.00361 2.07376 A18 2.08498 0.00080 0.00000 -0.00091 -0.00080 2.08419 A19 2.03746 -0.00002 0.00000 0.03063 0.02793 2.06539 A20 1.79496 0.00018 0.00000 0.00694 0.00703 1.80199 A21 2.03746 -0.00002 0.00000 0.02503 0.02335 2.06080 A22 1.77403 -0.00005 0.00000 -0.08765 -0.08681 1.68722 A23 1.98608 -0.00003 0.00000 0.04734 0.04042 2.02650 A24 1.77405 -0.00004 0.00000 -0.07236 -0.07269 1.70136 A25 2.03829 -0.00002 0.00000 0.03247 0.02929 2.06758 A26 1.79299 0.00019 0.00000 0.00220 0.00226 1.79526 A27 2.03829 -0.00002 0.00000 0.02686 0.02474 2.06303 A28 1.77319 -0.00005 0.00000 -0.08946 -0.08861 1.68458 A29 1.98692 -0.00003 0.00000 0.04872 0.04133 2.02824 A30 1.77321 -0.00005 0.00000 -0.07397 -0.07408 1.69913 A31 1.47619 0.01546 0.00000 -0.04591 -0.04605 1.43014 A32 1.91861 -0.00344 0.00000 -0.01038 -0.01055 1.90806 A33 1.91862 -0.00343 0.00000 0.00164 0.00100 1.91962 A34 1.91861 -0.00343 0.00000 -0.01004 -0.01022 1.90840 A35 1.91862 -0.00343 0.00000 0.00206 0.00140 1.92003 A36 2.18389 0.00253 0.00000 0.03365 0.03376 2.21765 D1 0.00000 0.00000 0.00000 -0.00003 -0.00006 -0.00006 D2 -3.14159 0.00000 0.00000 0.00623 0.00587 -3.13571 D3 3.14159 0.00000 0.00000 -0.00629 -0.00604 3.13555 D4 0.00000 0.00000 0.00000 -0.00002 -0.00010 -0.00010 D5 -0.00001 0.00000 0.00000 -0.00348 -0.00335 -0.00335 D6 3.14159 0.00000 0.00000 -0.00102 -0.00090 3.14069 D7 -3.14159 0.00000 0.00000 0.00224 0.00201 -3.13958 D8 0.00001 0.00000 0.00000 0.00470 0.00445 0.00446 D9 1.92470 0.00005 0.00000 -0.13335 -0.13496 1.78974 D10 -0.00011 0.00000 0.00000 -0.04570 -0.04660 -0.04671 D11 -1.92494 -0.00005 0.00000 0.02602 0.02661 -1.89833 D12 -1.21690 0.00005 0.00000 -0.13946 -0.14076 -1.35766 D13 3.14147 0.00000 0.00000 -0.05181 -0.05240 3.08907 D14 1.21665 -0.00005 0.00000 0.01991 0.02081 1.23745 D15 0.00001 0.00000 0.00000 0.00352 0.00343 0.00343 D16 -3.14159 0.00000 0.00000 0.00105 0.00094 -3.14065 D17 3.14159 0.00000 0.00000 -0.00220 -0.00189 3.13970 D18 0.00000 0.00000 0.00000 -0.00468 -0.00438 -0.00439 D19 -1.92282 -0.00005 0.00000 0.13764 0.13936 -1.78347 D20 0.00012 0.00000 0.00000 0.04562 0.04635 0.04647 D21 1.92307 0.00005 0.00000 -0.03022 -0.03097 1.89210 D22 1.21878 -0.00005 0.00000 0.14375 0.14512 1.36390 D23 -3.14147 0.00000 0.00000 0.05174 0.05212 -3.08935 D24 -1.21852 0.00005 0.00000 -0.02411 -0.02521 -1.24372 D25 -0.00001 0.00000 0.00000 -0.00353 -0.00341 -0.00342 D26 3.14159 0.00000 0.00000 -0.00356 -0.00353 3.13806 D27 3.14159 0.00000 0.00000 -0.00105 -0.00091 3.14068 D28 0.00000 0.00000 0.00000 -0.00108 -0.00103 -0.00103 D29 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 D30 3.14159 0.00000 0.00000 -0.00003 -0.00011 3.14148 D31 -3.14159 0.00000 0.00000 0.00002 0.00009 -3.14150 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00001 0.00000 0.00000 0.00353 0.00342 0.00342 D34 -3.14159 0.00000 0.00000 0.00106 0.00096 -3.14063 D35 -3.14159 0.00000 0.00000 0.00355 0.00351 -3.13808 D36 0.00000 0.00000 0.00000 0.00108 0.00105 0.00106 D37 0.00013 0.00000 0.00000 0.05061 0.04986 0.04999 D38 1.90700 0.00168 0.00000 0.02355 0.02357 1.93056 D39 -1.90675 -0.00168 0.00000 0.06448 0.06418 -1.84257 D40 -2.11534 -0.00003 0.00000 0.04880 0.04944 -2.06591 D41 -0.20848 0.00165 0.00000 0.02174 0.02314 -0.18533 D42 2.26096 -0.00171 0.00000 0.06267 0.06376 2.32472 D43 2.11560 0.00003 0.00000 0.05229 0.05035 2.16595 D44 -2.26072 0.00171 0.00000 0.02523 0.02405 -2.23666 D45 0.20872 -0.00165 0.00000 0.06616 0.06467 0.27339 D46 -0.00013 0.00000 0.00000 -0.05060 -0.04984 -0.04997 D47 -1.90699 -0.00168 0.00000 -0.02318 -0.02319 -1.93018 D48 1.90674 0.00168 0.00000 -0.06491 -0.06461 1.84214 D49 2.11518 0.00003 0.00000 -0.04905 -0.04968 2.06550 D50 0.20832 -0.00165 0.00000 -0.02163 -0.02302 0.18529 D51 -2.26113 0.00171 0.00000 -0.06337 -0.06444 -2.32558 D52 -2.11544 -0.00003 0.00000 -0.05203 -0.05012 -2.16555 D53 2.26089 -0.00171 0.00000 -0.02461 -0.02346 2.23743 D54 -0.20856 0.00165 0.00000 -0.06634 -0.06488 -0.27344 Item Value Threshold Converged? Maximum Force 0.072196 0.000450 NO RMS Force 0.010019 0.000300 NO Maximum Displacement 0.163738 0.001800 NO RMS Displacement 0.044967 0.001200 NO Predicted change in Energy= 2.377343D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805741 -0.704452 -0.020899 2 6 0 0.808470 0.709730 -0.020872 3 6 0 2.049724 1.386111 0.003999 4 6 0 3.258310 0.697950 0.024180 5 6 0 3.255642 -0.701851 0.024103 6 6 0 2.044457 -1.385448 0.003872 7 6 0 -0.374441 -1.556379 -0.037417 8 6 0 -0.368516 1.564963 -0.037482 9 1 0 2.054031 2.476563 0.004963 10 1 0 4.199682 1.244032 0.039815 11 1 0 4.194928 -1.251506 0.039678 12 1 0 2.044863 -2.475906 0.004767 13 1 0 -0.655671 -2.022840 -0.967365 14 1 0 -0.653284 2.028428 -0.967239 15 16 0 -2.166764 -0.003968 0.045321 16 8 0 -2.848480 -0.005355 -1.202661 17 8 0 -2.751613 -0.005633 1.341106 18 1 0 -0.616868 2.106831 0.859980 19 1 0 -0.619294 -2.101365 0.859752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414185 0.000000 3 C 2.432811 1.413796 0.000000 4 C 2.825572 2.450282 1.390918 0.000000 5 C 2.450315 2.825461 2.411271 1.399803 0.000000 6 C 1.413784 2.432703 2.771564 2.411306 1.390929 7 C 1.455638 2.556326 3.812681 4.275825 3.729813 8 C 2.555269 1.454990 2.425199 3.729528 4.275132 9 H 3.417273 2.161895 1.090461 2.148051 3.398021 10 H 3.913963 3.433581 2.154945 1.088407 2.162849 11 H 3.433588 3.913849 3.400030 2.162839 1.088404 12 H 2.161973 3.417250 3.862020 3.397969 2.147937 13 H 2.183957 3.241373 4.459109 4.868789 4.245750 14 H 3.239282 2.184330 2.943149 4.248959 4.869998 15 S 3.054644 3.060354 4.439909 5.470335 5.467172 16 O 3.903669 3.909125 5.233030 6.268386 6.265011 17 O 3.872748 3.878263 5.174712 6.192616 6.189210 18 H 3.271556 2.181601 2.891860 4.207198 4.856307 19 H 2.181201 3.273571 4.474199 4.854911 4.203817 6 7 8 9 10 6 C 0.000000 7 C 2.425282 0.000000 8 C 3.811702 3.121347 0.000000 9 H 3.862023 4.707855 2.588735 0.000000 10 H 3.400066 5.363848 4.580109 2.474705 0.000000 11 H 2.154936 4.580178 5.363159 4.299203 2.495542 12 H 1.090459 2.588502 4.706889 4.952478 4.299117 13 H 2.939432 1.077720 3.717454 5.341585 5.938124 14 H 4.458184 3.713914 1.077191 2.911281 5.018039 15 S 4.432221 2.372603 2.387906 4.895894 6.487616 16 O 5.225056 3.143936 3.158127 5.626090 7.265074 17 O 5.166659 3.155326 3.169610 5.571427 7.181610 18 H 4.473430 3.779312 1.077375 2.828685 4.961476 19 H 2.888016 1.077903 3.782840 5.369800 5.923386 11 12 13 14 15 11 H 0.000000 12 H 2.474501 0.000000 13 H 5.013722 2.905717 0.000000 14 H 5.939446 5.339833 4.051268 0.000000 15 S 6.482863 4.883638 2.717494 2.728833 0.000000 16 O 7.259883 5.613048 2.988983 3.001763 1.422040 17 O 7.176374 5.558257 3.713642 3.724090 1.421658 18 H 5.924923 5.368210 4.516069 1.829262 2.742503 19 H 4.956967 2.822943 1.829166 4.515998 2.730757 16 17 18 19 16 O 0.000000 17 O 2.545611 0.000000 18 H 3.700798 3.041566 0.000000 19 H 3.689997 3.028296 4.208196 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 0.812309 -0.704575 -0.032014 2 6 0 0.816909 0.709603 -0.031762 3 6 0 2.058909 1.384336 -0.000285 4 6 0 3.266462 0.694573 0.026128 5 6 0 3.261941 -0.705223 0.025828 6 6 0 2.049976 -1.387213 -0.000853 7 6 0 -0.368897 -1.554936 -0.054845 8 6 0 -0.358841 1.566395 -0.054412 9 1 0 2.064654 2.474781 0.000865 10 1 0 4.208460 1.239405 0.046778 11 1 0 4.200406 -1.256124 0.046244 12 1 0 2.048934 -2.477671 -0.000119 13 1 0 -0.645865 -2.020892 -0.986324 14 1 0 -0.638119 2.030369 -0.985580 15 16 0 -2.159573 -0.000166 0.018730 16 8 0 -2.834740 -0.000472 -1.232808 17 8 0 -2.751207 -0.001241 1.311432 18 1 0 -0.611177 2.108464 0.841816 19 1 0 -0.619169 -2.099725 0.840947 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3361856 0.5773520 0.5151658 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 330.1064296868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\Cheletropic TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000081 -0.001826 0.000396 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.385950709687E-01 A.U. after 19 cycles NFock= 18 Conv=0.50D-08 -V/T= 1.0011 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 0.002008890 -0.002600056 -0.000205240 2 6 0.002071948 0.002534317 -0.000204220 3 6 0.000292534 0.000025775 0.000450894 4 6 -0.000157599 -0.000157598 0.000001391 5 6 -0.000157957 0.000159108 0.000002155 6 6 0.000291438 -0.000024767 0.000449061 7 6 -0.057147771 0.048153334 0.002480573 8 6 -0.056916574 -0.048274343 0.002463061 9 1 -0.000031529 -0.000054123 -0.000013771 10 1 0.000041375 -0.000024941 -0.000033642 11 1 0.000042079 0.000024636 -0.000033984 12 1 -0.000033390 0.000053854 -0.000014824 13 1 0.001625028 -0.001812403 -0.000263156 14 1 0.001560019 0.001794491 -0.000308080 15 16 0.105104708 0.000239783 -0.004579891 16 8 -0.001363603 -0.000015674 0.000615995 17 8 -0.001290414 -0.000017612 -0.000413481 18 1 0.002005927 0.002466976 -0.000170895 19 1 0.002054890 -0.002470756 -0.000221946 ------------------------------------------------------------------- Cartesian Forces: Max 0.105104708 RMS 0.019776556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063793677 RMS 0.008857417 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 --- -0.02442 -0.00163 0.00399 0.00442 0.01090 Eigenvalues --- 0.01188 0.01201 0.01320 0.01814 0.02279 Eigenvalues --- 0.02375 0.02673 0.02761 0.02951 0.03121 Eigenvalues --- 0.03473 0.03536 0.03956 0.04827 0.05144 Eigenvalues --- 0.05581 0.05668 0.05683 0.06658 0.08825 Eigenvalues --- 0.10911 0.11219 0.11269 0.11723 0.13653 Eigenvalues --- 0.15098 0.15420 0.16512 0.23144 0.25648 Eigenvalues --- 0.25721 0.26214 0.26506 0.27074 0.27182 Eigenvalues --- 0.27787 0.28134 0.39381 0.39817 0.47103 Eigenvalues --- 0.49602 0.51288 0.52614 0.53452 0.54116 Eigenvalues --- 0.68304 Eigenvectors required to have negative eigenvalues: R17 R14 A31 D22 D19 1 -0.63668 -0.61641 0.17028 -0.12664 -0.12416 D12 D9 A28 A22 A30 1 0.12263 0.12014 0.11411 0.11296 0.10512 RFO step: Lambda0=7.564697523D-02 Lambda=-1.66881944D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.05248162 RMS(Int)= 0.00267950 Iteration 2 RMS(Cart)= 0.00231794 RMS(Int)= 0.00122980 Iteration 3 RMS(Cart)= 0.00000516 RMS(Int)= 0.00122978 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67242 -0.00405 0.00000 0.00071 0.00008 2.67250 R2 2.67166 -0.00031 0.00000 0.00504 0.00495 2.67661 R3 2.75076 -0.00161 0.00000 -0.01526 -0.01549 2.73526 R4 2.67169 -0.00031 0.00000 0.00502 0.00493 2.67662 R5 2.74953 -0.00154 0.00000 -0.01681 -0.01712 2.73242 R6 2.62845 0.00034 0.00000 -0.00269 -0.00260 2.62585 R7 2.06067 -0.00005 0.00000 0.00062 0.00062 2.06129 R8 2.64525 0.00071 0.00000 0.00160 0.00178 2.64703 R9 2.05679 0.00002 0.00000 0.00001 0.00001 2.05680 R10 2.62847 0.00034 0.00000 -0.00267 -0.00258 2.62590 R11 2.05679 0.00002 0.00000 0.00002 0.00002 2.05680 R12 2.06067 -0.00005 0.00000 0.00062 0.00062 2.06129 R13 2.03659 0.00059 0.00000 -0.00577 -0.00577 2.03082 R14 4.48357 -0.06379 0.00000 0.14167 0.14200 4.62557 R15 2.03694 0.00060 0.00000 -0.00463 -0.00463 2.03232 R16 2.03560 0.00063 0.00000 -0.00695 -0.00695 2.02864 R17 4.51249 -0.06378 0.00000 0.18182 0.18207 4.69455 R18 2.03594 0.00064 0.00000 -0.00581 -0.00581 2.03013 R19 2.68727 0.00011 0.00000 -0.00179 -0.00179 2.68547 R20 2.68654 0.00015 0.00000 -0.00294 -0.00294 2.68360 A1 2.07144 0.00125 0.00000 -0.00295 -0.00273 2.06871 A2 2.19793 -0.00685 0.00000 0.01418 0.01286 2.21079 A3 2.01380 0.00560 0.00000 -0.01129 -0.01025 2.00355 A4 2.07157 0.00126 0.00000 -0.00259 -0.00235 2.06923 A5 2.19719 -0.00686 0.00000 0.01300 0.01160 2.20879 A6 2.01440 0.00561 0.00000 -0.01046 -0.00937 2.00503 A7 2.12519 -0.00136 0.00000 0.00409 0.00381 2.12900 A8 2.07361 0.00065 0.00000 -0.00341 -0.00327 2.07034 A9 2.08438 0.00071 0.00000 -0.00070 -0.00057 2.08382 A10 2.08644 0.00011 0.00000 -0.00144 -0.00143 2.08501 A11 2.09845 -0.00001 0.00000 0.00140 0.00139 2.09984 A12 2.09830 -0.00010 0.00000 0.00004 0.00004 2.09833 A13 2.08648 0.00011 0.00000 -0.00136 -0.00135 2.08513 A14 2.09828 -0.00010 0.00000 0.00001 0.00000 2.09828 A15 2.09842 -0.00001 0.00000 0.00135 0.00134 2.09977 A16 2.12524 -0.00136 0.00000 0.00422 0.00396 2.12920 A17 2.07376 0.00064 0.00000 -0.00327 -0.00315 2.07061 A18 2.08419 0.00071 0.00000 -0.00096 -0.00083 2.08335 A19 2.06539 -0.00041 0.00000 0.02904 0.02659 2.09198 A20 1.80199 -0.00009 0.00000 0.01340 0.01318 1.81517 A21 2.06080 -0.00087 0.00000 0.01509 0.01385 2.07465 A22 1.68722 0.00139 0.00000 -0.09175 -0.09055 1.59667 A23 2.02650 -0.00042 0.00000 0.02894 0.02255 2.04905 A24 1.70136 0.00195 0.00000 -0.06048 -0.06069 1.64066 A25 2.06758 -0.00038 0.00000 0.03183 0.02833 2.09591 A26 1.79526 -0.00010 0.00000 0.00399 0.00372 1.79898 A27 2.06303 -0.00084 0.00000 0.01796 0.01594 2.07896 A28 1.68458 0.00135 0.00000 -0.09628 -0.09508 1.58950 A29 2.02824 -0.00040 0.00000 0.03048 0.02313 2.05137 A30 1.69913 0.00192 0.00000 -0.06342 -0.06322 1.63591 A31 1.43014 0.01390 0.00000 -0.04999 -0.05000 1.38014 A32 1.90806 -0.00272 0.00000 -0.01602 -0.01634 1.89172 A33 1.91962 -0.00243 0.00000 0.00936 0.00883 1.92844 A34 1.90840 -0.00270 0.00000 -0.01518 -0.01556 1.89283 A35 1.92003 -0.00241 0.00000 0.01060 0.01004 1.93007 A36 2.21765 0.00113 0.00000 0.02938 0.02952 2.24717 D1 -0.00006 0.00000 0.00000 -0.00018 -0.00025 -0.00031 D2 -3.13571 0.00013 0.00000 0.01302 0.01259 -3.12313 D3 3.13555 -0.00013 0.00000 -0.01343 -0.01325 3.12230 D4 -0.00010 0.00000 0.00000 -0.00023 -0.00041 -0.00052 D5 -0.00335 -0.00007 0.00000 -0.00717 -0.00699 -0.01034 D6 3.14069 -0.00004 0.00000 -0.00192 -0.00178 3.13890 D7 -3.13958 0.00008 0.00000 0.00463 0.00442 -3.13516 D8 0.00446 0.00012 0.00000 0.00987 0.00963 0.01408 D9 1.78974 0.00157 0.00000 -0.14724 -0.14852 1.64122 D10 -0.04671 0.00011 0.00000 -0.05670 -0.05766 -0.10437 D11 -1.89833 -0.00182 0.00000 0.00159 0.00172 -1.89661 D12 -1.35766 0.00143 0.00000 -0.16009 -0.16108 -1.51875 D13 3.08907 -0.00002 0.00000 -0.06955 -0.07023 3.01885 D14 1.23745 -0.00196 0.00000 -0.01126 -0.01084 1.22661 D15 0.00343 0.00007 0.00000 0.00741 0.00733 0.01077 D16 -3.14065 0.00004 0.00000 0.00205 0.00194 -3.13871 D17 3.13970 -0.00008 0.00000 -0.00435 -0.00397 3.13573 D18 -0.00439 -0.00012 0.00000 -0.00971 -0.00936 -0.01375 D19 -1.78347 -0.00153 0.00000 0.15693 0.15836 -1.62510 D20 0.04647 -0.00012 0.00000 0.05603 0.05662 0.10309 D21 1.89210 0.00180 0.00000 -0.01057 -0.01093 1.88117 D22 1.36390 -0.00139 0.00000 0.16973 0.17078 1.53467 D23 -3.08935 0.00002 0.00000 0.06883 0.06903 -3.02032 D24 -1.24372 0.00193 0.00000 0.00223 0.00148 -1.24224 D25 -0.00342 -0.00007 0.00000 -0.00735 -0.00723 -0.01065 D26 3.13806 -0.00006 0.00000 -0.00781 -0.00778 3.13027 D27 3.14068 -0.00003 0.00000 -0.00196 -0.00179 3.13889 D28 -0.00103 -0.00002 0.00000 -0.00241 -0.00235 -0.00338 D29 -0.00002 0.00000 0.00000 -0.00006 -0.00009 -0.00011 D30 3.14148 0.00001 0.00000 -0.00046 -0.00055 3.14093 D31 -3.14150 -0.00002 0.00000 0.00039 0.00047 -3.14103 D32 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 D33 0.00342 0.00007 0.00000 0.00735 0.00723 0.01065 D34 -3.14063 0.00003 0.00000 0.00207 0.00198 -3.13865 D35 -3.13808 0.00006 0.00000 0.00775 0.00769 -3.13039 D36 0.00106 0.00002 0.00000 0.00247 0.00245 0.00351 D37 0.04999 0.00043 0.00000 0.05892 0.05805 0.10804 D38 1.93056 0.00215 0.00000 0.02727 0.02741 1.95797 D39 -1.84257 -0.00175 0.00000 0.06471 0.06447 -1.77810 D40 -2.06591 0.00041 0.00000 0.05603 0.05656 -2.00935 D41 -0.18533 0.00213 0.00000 0.02437 0.02592 -0.15941 D42 2.32472 -0.00177 0.00000 0.06182 0.06298 2.38770 D43 2.16595 0.00016 0.00000 0.05757 0.05536 2.22131 D44 -2.23666 0.00188 0.00000 0.02591 0.02472 -2.21195 D45 0.27339 -0.00202 0.00000 0.06336 0.06178 0.33517 D46 -0.04997 -0.00043 0.00000 -0.05887 -0.05797 -0.10794 D47 -1.93018 -0.00214 0.00000 -0.02627 -0.02640 -1.95658 D48 1.84214 0.00174 0.00000 -0.06604 -0.06581 1.77633 D49 2.06550 -0.00040 0.00000 -0.05637 -0.05686 2.00864 D50 0.18529 -0.00211 0.00000 -0.02377 -0.02529 0.16000 D51 -2.32558 0.00177 0.00000 -0.06354 -0.06470 -2.39028 D52 -2.16555 -0.00016 0.00000 -0.05728 -0.05504 -2.22060 D53 2.23743 -0.00187 0.00000 -0.02468 -0.02347 2.21395 D54 -0.27344 0.00200 0.00000 -0.06445 -0.06288 -0.33633 Item Value Threshold Converged? Maximum Force 0.063794 0.000450 NO RMS Force 0.008857 0.000300 NO Maximum Displacement 0.173572 0.001800 NO RMS Displacement 0.052786 0.001200 NO Predicted change in Energy= 2.256552D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819447 -0.700531 -0.052376 2 6 0 0.825159 0.713684 -0.052496 3 6 0 2.070464 1.385778 0.008450 4 6 0 3.276712 0.697587 0.055160 5 6 0 3.271212 -0.703150 0.055023 6 6 0 2.059654 -1.382000 0.008313 7 6 0 -0.344514 -1.560234 -0.086847 8 6 0 -0.332327 1.579538 -0.087731 9 1 0 2.075945 2.476549 0.011173 10 1 0 4.218622 1.241802 0.090941 11 1 0 4.208843 -1.254708 0.090704 12 1 0 2.057203 -2.472782 0.011079 13 1 0 -0.708206 -1.930989 -1.027685 14 1 0 -0.704881 1.941989 -1.027019 15 16 0 -2.230446 -0.011623 0.104245 16 8 0 -2.940275 -0.015614 -1.126863 17 8 0 -2.745797 -0.016740 1.427527 18 1 0 -0.606260 2.122316 0.797974 19 1 0 -0.609639 -2.110969 0.798027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414226 0.000000 3 C 2.433398 1.416407 0.000000 4 C 2.829214 2.453969 1.389541 0.000000 5 C 2.454118 2.828808 2.409894 1.400748 0.000000 6 C 1.416403 2.433016 2.767799 2.410001 1.389565 7 C 1.447440 2.557346 3.810536 4.269801 3.718628 8 C 2.554711 1.445932 2.412508 3.717986 4.268084 9 H 3.417113 2.162455 1.090788 2.146738 3.397216 10 H 3.917600 3.437306 2.154558 1.088414 2.163727 11 H 3.437382 3.917192 3.398764 2.163697 1.088412 12 H 2.162624 3.416949 3.858584 3.397114 2.146473 13 H 2.190657 3.208816 4.449216 4.895052 4.302977 14 H 3.202563 2.190764 3.013984 4.309609 4.896620 15 S 3.130650 3.144417 4.523243 5.552853 5.545166 16 O 3.969779 3.983043 5.325443 6.368420 6.360199 17 O 3.920287 3.933919 5.213176 6.218060 6.209616 18 H 3.274782 2.180941 2.886293 4.202273 4.854897 19 H 2.180552 3.280351 4.475894 4.852171 4.194641 6 7 8 9 10 6 C 0.000000 7 C 2.412643 0.000000 8 C 3.808085 3.139796 0.000000 9 H 3.858585 4.707850 2.571806 0.000000 10 H 3.398868 5.357726 4.566960 2.474273 0.000000 11 H 2.154531 4.567048 5.356026 4.298588 2.496529 12 H 1.090788 2.571104 4.705413 4.949367 4.298400 13 H 3.005949 1.074666 3.653574 5.315742 5.965867 14 H 4.445612 3.644084 1.073512 3.016055 5.097153 15 S 4.504675 2.447744 2.484251 4.974401 6.569758 16 O 5.306122 3.194599 3.228885 5.715634 7.369800 17 O 5.193310 3.231388 3.266336 5.609969 7.202328 18 H 4.473354 3.796392 1.074299 2.817581 4.955269 19 H 2.877529 1.075455 3.805433 5.373716 5.920570 11 12 13 14 15 11 H 0.000000 12 H 2.473783 0.000000 13 H 5.087782 3.003341 0.000000 14 H 5.967650 5.310080 3.872980 0.000000 15 S 6.558192 4.944686 2.698601 2.724648 0.000000 16 O 7.357154 5.683958 2.942895 2.973074 1.421091 17 O 7.189345 5.577390 3.720779 3.745231 1.420102 18 H 5.923659 5.369186 4.446651 1.836530 2.770006 19 H 4.944821 2.803969 1.837208 4.445935 2.741461 16 17 18 19 16 O 0.000000 17 O 2.561783 0.000000 18 H 3.704506 3.090229 0.000000 19 H 3.677986 3.056999 4.233287 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 0.833221 -0.700931 -0.075969 2 6 0 0.844515 0.713249 -0.074532 3 6 0 2.091631 1.380347 0.002221 4 6 0 3.294499 0.687340 0.062834 5 6 0 3.283473 -0.713364 0.061157 6 6 0 2.069902 -1.387365 -0.000959 7 6 0 -0.333619 -1.555985 -0.125460 8 6 0 -0.309033 1.583713 -0.122893 9 1 0 2.101382 2.471085 0.006158 10 1 0 4.238045 1.227786 0.110610 11 1 0 4.218419 -1.268664 0.107627 12 1 0 2.063113 -2.478131 0.000629 13 1 0 -0.687329 -1.924353 -1.071029 14 1 0 -0.668729 1.948579 -1.066248 15 16 0 -2.215605 -0.000114 0.044373 16 8 0 -2.910456 -0.000059 -1.195258 17 8 0 -2.746991 -0.004520 1.361301 18 1 0 -0.591548 2.126681 0.759995 19 1 0 -0.611632 -2.106555 0.755554 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3225581 0.5624556 0.5039415 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 328.8520922042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\Cheletropic TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000494 -0.001717 0.000780 Ang= -0.22 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) = 0.601947804435E-01 A.U. after 20 cycles NFock= 19 Conv=0.29D-08 -V/T= 1.0018 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 0.001871748 -0.005874079 -0.001172483 2 6 0.002170333 0.005624991 -0.001134045 3 6 0.001594548 -0.000022713 0.001915593 4 6 -0.000770827 0.000555640 0.000008028 5 6 -0.000777330 -0.000541616 0.000013436 6 6 0.001583388 0.000021762 0.001902714 7 6 -0.051272256 0.042834110 0.004913205 8 6 -0.050580971 -0.042981179 0.004825101 9 1 -0.000016711 -0.000085992 -0.000064949 10 1 0.000044054 -0.000016324 -0.000149436 11 1 0.000047344 0.000014892 -0.000151494 12 1 -0.000024892 0.000084835 -0.000070521 13 1 0.001900424 -0.001956581 -0.001082665 14 1 0.001644611 0.001910164 -0.001258657 15 16 0.088962822 0.000503074 -0.008191310 16 8 -0.001937078 -0.000071992 0.001147063 17 8 -0.001734906 -0.000087617 -0.000533131 18 1 0.003588012 0.004823524 -0.000350159 19 1 0.003707687 -0.004734898 -0.000566291 ------------------------------------------------------------------- Cartesian Forces: Max 0.088962822 RMS 0.017314170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052457777 RMS 0.007314829 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 --- -0.03659 -0.00140 0.00397 0.00442 0.01067 Eigenvalues --- 0.01178 0.01201 0.01320 0.01813 0.02279 Eigenvalues --- 0.02367 0.02673 0.02761 0.02950 0.03117 Eigenvalues --- 0.03506 0.03534 0.03948 0.04820 0.05132 Eigenvalues --- 0.05498 0.05557 0.05663 0.06651 0.08816 Eigenvalues --- 0.10911 0.11210 0.11266 0.11526 0.13573 Eigenvalues --- 0.15097 0.15416 0.16507 0.23099 0.25647 Eigenvalues --- 0.25720 0.26213 0.26502 0.27052 0.27179 Eigenvalues --- 0.27786 0.28134 0.39301 0.39718 0.47053 Eigenvalues --- 0.49602 0.51286 0.52596 0.53451 0.54115 Eigenvalues --- 0.68288 Eigenvectors required to have negative eigenvalues: R17 R14 A31 D22 D12 1 0.63064 0.60137 -0.17019 0.16696 -0.15950 D19 D9 A28 A22 A24 1 0.15786 -0.15041 -0.13061 -0.12761 -0.09321 RFO step: Lambda0=5.483624280D-02 Lambda=-2.17720389D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.06529142 RMS(Int)= 0.00364946 Iteration 2 RMS(Cart)= 0.00345911 RMS(Int)= 0.00097278 Iteration 3 RMS(Cart)= 0.00001735 RMS(Int)= 0.00097261 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00097261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67250 -0.00079 0.00000 0.00634 0.00560 2.67810 R2 2.67661 0.00047 0.00000 0.00756 0.00747 2.68409 R3 2.73526 -0.00132 0.00000 -0.02042 -0.02066 2.71460 R4 2.67662 0.00049 0.00000 0.00742 0.00732 2.68394 R5 2.73242 -0.00103 0.00000 -0.02189 -0.02229 2.71013 R6 2.62585 -0.00036 0.00000 -0.00600 -0.00590 2.61995 R7 2.06129 -0.00009 0.00000 0.00036 0.00036 2.06165 R8 2.64703 0.00112 0.00000 0.00494 0.00515 2.65217 R9 2.05680 0.00003 0.00000 0.00021 0.00021 2.05701 R10 2.62590 -0.00034 0.00000 -0.00596 -0.00586 2.62004 R11 2.05680 0.00003 0.00000 0.00024 0.00024 2.05705 R12 2.06129 -0.00008 0.00000 0.00040 0.00040 2.06169 R13 2.03082 0.00098 0.00000 -0.00253 -0.00253 2.02830 R14 4.62557 -0.05246 0.00000 0.12807 0.12849 4.75406 R15 2.03232 0.00104 0.00000 0.00023 0.00023 2.03255 R16 2.02864 0.00118 0.00000 -0.00315 -0.00315 2.02549 R17 4.69455 -0.05222 0.00000 0.18332 0.18355 4.87811 R18 2.03013 0.00123 0.00000 -0.00051 -0.00051 2.02962 R19 2.68547 -0.00003 0.00000 -0.00203 -0.00203 2.68344 R20 2.68360 0.00013 0.00000 -0.00395 -0.00395 2.67965 A1 2.06871 0.00065 0.00000 -0.00382 -0.00361 2.06510 A2 2.21079 -0.00568 0.00000 0.00328 0.00163 2.21242 A3 2.00355 0.00503 0.00000 0.00012 0.00124 2.00479 A4 2.06923 0.00068 0.00000 -0.00273 -0.00246 2.06677 A5 2.20879 -0.00575 0.00000 0.00096 -0.00088 2.20791 A6 2.00503 0.00506 0.00000 0.00135 0.00261 2.00764 A7 2.12900 -0.00111 0.00000 0.00315 0.00279 2.13179 A8 2.07034 0.00053 0.00000 -0.00442 -0.00428 2.06606 A9 2.08382 0.00057 0.00000 0.00119 0.00134 2.08515 A10 2.08501 0.00043 0.00000 -0.00032 -0.00033 2.08468 A11 2.09984 -0.00018 0.00000 0.00220 0.00221 2.10205 A12 2.09833 -0.00025 0.00000 -0.00189 -0.00188 2.09645 A13 2.08513 0.00044 0.00000 -0.00011 -0.00011 2.08502 A14 2.09828 -0.00026 0.00000 -0.00198 -0.00198 2.09630 A15 2.09977 -0.00019 0.00000 0.00209 0.00209 2.10186 A16 2.12920 -0.00109 0.00000 0.00354 0.00321 2.13240 A17 2.07061 0.00052 0.00000 -0.00447 -0.00434 2.06628 A18 2.08335 0.00058 0.00000 0.00085 0.00099 2.08434 A19 2.09198 -0.00032 0.00000 0.03422 0.03282 2.12479 A20 1.81517 0.00023 0.00000 0.02619 0.02562 1.84079 A21 2.07465 -0.00145 0.00000 0.00051 -0.00001 2.07464 A22 1.59667 0.00164 0.00000 -0.10482 -0.10342 1.49325 A23 2.04905 -0.00018 0.00000 0.00620 0.00185 2.05089 A24 1.64066 0.00325 0.00000 -0.02877 -0.02875 1.61191 A25 2.09591 -0.00020 0.00000 0.03667 0.03371 2.12962 A26 1.79898 0.00013 0.00000 0.01299 0.01234 1.81132 A27 2.07896 -0.00135 0.00000 0.00370 0.00263 2.08160 A28 1.58950 0.00152 0.00000 -0.11312 -0.11169 1.47781 A29 2.05137 -0.00016 0.00000 0.00547 0.00016 2.05153 A30 1.63591 0.00324 0.00000 -0.02996 -0.02937 1.60654 A31 1.38014 0.01095 0.00000 -0.05793 -0.05790 1.32224 A32 1.89172 -0.00200 0.00000 -0.03009 -0.03101 1.86071 A33 1.92844 -0.00131 0.00000 0.02697 0.02685 1.95530 A34 1.89283 -0.00195 0.00000 -0.02830 -0.02944 1.86339 A35 1.93007 -0.00122 0.00000 0.03069 0.03053 1.96060 A36 2.24717 0.00005 0.00000 0.02300 0.02329 2.27046 D1 -0.00031 0.00000 0.00000 -0.00037 -0.00049 -0.00080 D2 -3.12313 0.00031 0.00000 0.02820 0.02766 -3.09547 D3 3.12230 -0.00031 0.00000 -0.02910 -0.02899 3.09331 D4 -0.00052 0.00000 0.00000 -0.00052 -0.00084 -0.00136 D5 -0.01034 -0.00022 0.00000 -0.01589 -0.01573 -0.02606 D6 3.13890 -0.00007 0.00000 -0.00359 -0.00351 3.13540 D7 -3.13516 0.00016 0.00000 0.00945 0.00942 -3.12573 D8 0.01408 0.00032 0.00000 0.02175 0.02165 0.03573 D9 1.64122 0.00192 0.00000 -0.16949 -0.17035 1.47086 D10 -0.10437 -0.00009 0.00000 -0.07159 -0.07232 -0.17669 D11 -1.89661 -0.00359 0.00000 -0.05343 -0.05355 -1.95016 D12 -1.51875 0.00158 0.00000 -0.19733 -0.19805 -1.71680 D13 3.01885 -0.00043 0.00000 -0.09943 -0.10002 2.91883 D14 1.22661 -0.00393 0.00000 -0.08127 -0.08124 1.14537 D15 0.01077 0.00022 0.00000 0.01641 0.01640 0.02717 D16 -3.13871 0.00007 0.00000 0.00390 0.00385 -3.13486 D17 3.13573 -0.00017 0.00000 -0.00889 -0.00860 3.12714 D18 -0.01375 -0.00032 0.00000 -0.02140 -0.02114 -0.03489 D19 -1.62510 -0.00179 0.00000 0.18515 0.18621 -1.43889 D20 0.10309 0.00006 0.00000 0.06938 0.06945 0.17254 D21 1.88117 0.00354 0.00000 0.04281 0.04277 1.92394 D22 1.53467 -0.00145 0.00000 0.21285 0.21358 1.74825 D23 -3.02032 0.00040 0.00000 0.09708 0.09681 -2.92351 D24 -1.24224 0.00388 0.00000 0.07051 0.07014 -1.17210 D25 -0.01065 -0.00022 0.00000 -0.01633 -0.01626 -0.02690 D26 3.13027 -0.00021 0.00000 -0.01803 -0.01804 3.11223 D27 3.13889 -0.00007 0.00000 -0.00370 -0.00355 3.13534 D28 -0.00338 -0.00006 0.00000 -0.00540 -0.00533 -0.00871 D29 -0.00011 0.00000 0.00000 -0.00010 -0.00015 -0.00025 D30 3.14093 0.00001 0.00000 -0.00173 -0.00179 3.13914 D31 -3.14103 -0.00001 0.00000 0.00160 0.00163 -3.13940 D32 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 D33 0.01065 0.00022 0.00000 0.01630 0.01624 0.02689 D34 -3.13865 0.00006 0.00000 0.00389 0.00387 -3.13477 D35 -3.13039 0.00022 0.00000 0.01793 0.01789 -3.11250 D36 0.00351 0.00006 0.00000 0.00552 0.00552 0.00903 D37 0.10804 0.00103 0.00000 0.07077 0.06976 0.17780 D38 1.95797 0.00236 0.00000 0.02714 0.02767 1.98564 D39 -1.77810 -0.00138 0.00000 0.05922 0.05913 -1.71898 D40 -2.00935 0.00082 0.00000 0.06243 0.06245 -1.94689 D41 -0.15941 0.00215 0.00000 0.01881 0.02036 -0.13906 D42 2.38770 -0.00160 0.00000 0.05089 0.05182 2.43951 D43 2.22131 0.00064 0.00000 0.06779 0.06568 2.28699 D44 -2.21195 0.00196 0.00000 0.02417 0.02359 -2.18836 D45 0.33517 -0.00178 0.00000 0.05624 0.05505 0.39021 D46 -0.10794 -0.00102 0.00000 -0.07051 -0.06942 -0.17736 D47 -1.95658 -0.00231 0.00000 -0.02471 -0.02527 -1.98185 D48 1.77633 0.00131 0.00000 -0.06336 -0.06338 1.71295 D49 2.00864 -0.00078 0.00000 -0.06229 -0.06202 1.94662 D50 0.16000 -0.00207 0.00000 -0.01649 -0.01787 0.14213 D51 -2.39028 0.00155 0.00000 -0.05514 -0.05598 -2.44626 D52 -2.22060 -0.00064 0.00000 -0.06790 -0.06560 -2.28620 D53 2.21395 -0.00192 0.00000 -0.02210 -0.02146 2.19250 D54 -0.33633 0.00170 0.00000 -0.06075 -0.05956 -0.39589 Item Value Threshold Converged? Maximum Force 0.052458 0.000450 NO RMS Force 0.007315 0.000300 NO Maximum Displacement 0.229495 0.001800 NO RMS Displacement 0.065795 0.001200 NO Predicted change in Energy= 1.522511D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835398 -0.696309 -0.101314 2 6 0 0.845803 0.720842 -0.101883 3 6 0 2.094434 1.387635 0.014319 4 6 0 3.294299 0.697777 0.095402 5 6 0 3.284559 -0.705660 0.095355 6 6 0 2.075402 -1.379229 0.014544 7 6 0 -0.320539 -1.547605 -0.152849 8 6 0 -0.299439 1.582394 -0.155757 9 1 0 2.101084 2.478579 0.020246 10 1 0 4.237662 1.237437 0.156372 11 1 0 4.220436 -1.258240 0.156288 12 1 0 2.068130 -2.470186 0.021022 13 1 0 -0.787890 -1.809546 -1.082906 14 1 0 -0.783143 1.827559 -1.080296 15 16 0 -2.292687 -0.022376 0.183669 16 8 0 -3.024169 -0.030092 -1.033426 17 8 0 -2.751986 -0.034934 1.525177 18 1 0 -0.565089 2.157528 0.711531 19 1 0 -0.571347 -2.135669 0.712104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417190 0.000000 3 C 2.437492 1.420280 0.000000 4 C 2.833438 2.456540 1.386418 0.000000 5 C 2.457063 2.832198 2.409325 1.403470 0.000000 6 C 1.420357 2.436343 2.766929 2.409605 1.386465 7 C 1.436506 2.551235 3.804691 4.262678 3.710419 8 C 2.546234 1.434139 2.407797 3.709526 4.259495 9 H 3.420037 2.163396 1.090980 2.144917 3.397886 10 H 3.921885 3.440680 2.153175 1.088524 2.165122 11 H 3.441018 3.920659 3.397159 2.165049 1.088542 12 H 2.163615 3.419334 3.857916 3.397795 2.144476 13 H 2.199518 3.167684 4.442259 4.933492 4.380834 14 H 3.154044 2.198995 3.110010 4.391379 4.934121 15 S 3.212525 3.237906 4.611252 5.633900 5.619640 16 O 4.026032 4.050723 5.413670 6.459651 6.444423 17 O 3.994022 4.020274 5.272019 6.256092 6.239723 18 H 3.281229 2.171709 2.855154 4.171973 4.837076 19 H 2.170792 3.290979 4.472915 4.832386 4.158524 6 7 8 9 10 6 C 0.000000 7 C 2.407676 0.000000 8 C 3.800011 3.130072 0.000000 9 H 3.857897 4.701529 2.568391 0.000000 10 H 3.397414 5.350633 4.560889 2.474657 0.000000 11 H 2.153113 4.560674 5.347508 4.298136 2.495737 12 H 1.091001 2.566539 4.696812 4.948874 4.297867 13 H 3.096452 1.073329 3.550134 5.286882 6.006337 14 H 4.433220 3.530708 1.071843 3.154961 5.204428 15 S 4.577102 2.515738 2.581383 5.058330 6.650815 16 O 5.378108 3.223023 3.285509 5.802747 7.467024 17 O 5.233815 3.319018 3.384712 5.668761 7.235174 18 H 4.468403 3.812475 1.074028 2.772981 4.921502 19 H 2.839732 1.075578 3.827677 5.376973 5.900276 11 12 13 14 15 11 H 0.000000 12 H 2.473769 0.000000 13 H 5.188725 3.132403 0.000000 14 H 6.007253 5.273829 3.637109 0.000000 15 S 6.629395 5.003494 2.657556 2.701591 0.000000 16 O 7.443660 5.744339 2.858295 2.911231 1.420016 17 O 7.210062 5.605930 3.716049 3.759484 1.418012 18 H 5.905676 5.369020 4.359738 1.834958 2.831116 19 H 4.903060 2.748879 1.837201 4.354852 2.776375 16 17 18 19 16 O 0.000000 17 O 2.573044 0.000000 18 H 3.725270 3.201785 0.000000 19 H 3.673780 3.135181 4.293201 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 0.857204 -0.696855 -0.139042 2 6 0 0.878586 0.720165 -0.134013 3 6 0 2.129521 1.376748 0.011781 4 6 0 3.321966 0.677239 0.116265 5 6 0 3.301368 -0.726069 0.110686 6 6 0 2.089076 -1.389865 0.001105 7 6 0 -0.303894 -1.538893 -0.218873 8 6 0 -0.258513 1.590836 -0.209458 9 1 0 2.144483 2.467577 0.021987 10 1 0 4.267930 1.209282 0.199735 11 1 0 4.231395 -1.286168 0.189817 12 1 0 2.073221 -2.480748 0.003288 13 1 0 -0.752941 -1.793801 -1.159838 14 1 0 -0.720102 1.843122 -1.143339 15 16 0 -2.271025 0.000482 0.080552 16 8 0 -2.975928 0.002894 -1.152149 17 8 0 -2.759446 -0.013342 1.411721 18 1 0 -0.538484 2.164884 0.654035 19 1 0 -0.577980 -2.128106 0.638198 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3098896 0.5471793 0.4931100 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 327.6341784412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\Cheletropic TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001515 -0.001097 0.001114 Ang= -0.25 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) = 0.734258944325E-01 A.U. after 20 cycles NFock= 19 Conv=0.94D-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 -0.005798017 -0.011163735 -0.004621437 2 6 -0.005432712 0.010866751 -0.004433152 3 6 0.007527231 0.000140550 0.006143621 4 6 -0.003487458 0.005673508 -0.000064145 5 6 -0.003549377 -0.005589194 -0.000044850 6 6 0.007427008 -0.000217436 0.006116045 7 6 -0.033566242 0.034182123 0.006399506 8 6 -0.032832892 -0.034532825 0.006237894 9 1 -0.000034505 -0.000052231 -0.000216015 10 1 0.000105811 -0.000001653 -0.000435314 11 1 0.000112226 -0.000003729 -0.000445062 12 1 -0.000041266 0.000051774 -0.000229817 13 1 0.000055705 0.001329505 -0.001242021 14 1 -0.000435732 -0.001525375 -0.001417681 15 16 0.062238614 0.000769557 -0.008838899 16 8 -0.001777845 -0.000106485 0.001358271 17 8 -0.001220705 -0.000179149 -0.000325804 18 1 0.005383947 0.007685917 -0.001802886 19 1 0.005326208 -0.007327873 -0.002138253 ------------------------------------------------------------------- Cartesian Forces: Max 0.062238614 RMS 0.012850623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036142891 RMS 0.005338229 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 --- -0.05452 -0.00116 0.00406 0.00442 0.00999 Eigenvalues --- 0.01167 0.01201 0.01319 0.01812 0.02278 Eigenvalues --- 0.02345 0.02672 0.02761 0.02949 0.03110 Eigenvalues --- 0.03529 0.03545 0.03937 0.04809 0.05108 Eigenvalues --- 0.05373 0.05456 0.05635 0.06647 0.08783 Eigenvalues --- 0.10911 0.11161 0.11259 0.11319 0.13401 Eigenvalues --- 0.15094 0.15409 0.16483 0.22922 0.25647 Eigenvalues --- 0.25719 0.26210 0.26487 0.27019 0.27172 Eigenvalues --- 0.27785 0.28134 0.38800 0.39531 0.46981 Eigenvalues --- 0.49602 0.51285 0.52557 0.53425 0.54110 Eigenvalues --- 0.68250 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D12 D19 1 -0.59978 -0.57593 -0.21200 0.20302 -0.19405 D9 A31 A28 A22 D13 1 0.18490 0.16492 0.14847 0.14373 0.06853 RFO step: Lambda0=2.271359320D-02 Lambda=-3.13085560D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.761 Iteration 1 RMS(Cart)= 0.09371508 RMS(Int)= 0.01514570 Iteration 2 RMS(Cart)= 0.01654200 RMS(Int)= 0.00107268 Iteration 3 RMS(Cart)= 0.00032750 RMS(Int)= 0.00101912 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00101912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67810 0.00387 0.00000 0.01160 0.01088 2.68898 R2 2.68409 0.00434 0.00000 0.03836 0.03825 2.72233 R3 2.71460 -0.00621 0.00000 -0.04998 -0.05019 2.66441 R4 2.68394 0.00442 0.00000 0.03840 0.03828 2.72222 R5 2.71013 -0.00581 0.00000 -0.04863 -0.04897 2.66116 R6 2.61995 -0.00338 0.00000 -0.03536 -0.03523 2.58472 R7 2.06165 -0.00005 0.00000 0.00001 0.00001 2.06166 R8 2.65217 0.00490 0.00000 0.03664 0.03689 2.68906 R9 2.05701 0.00007 0.00000 0.00079 0.00079 2.05780 R10 2.62004 -0.00332 0.00000 -0.03518 -0.03505 2.58499 R11 2.05705 0.00007 0.00000 0.00089 0.00089 2.05793 R12 2.06169 -0.00005 0.00000 0.00009 0.00009 2.06178 R13 2.02830 0.00073 0.00000 0.00369 0.00369 2.03199 R14 4.75406 -0.03614 0.00000 0.03124 0.03160 4.78565 R15 2.03255 0.00104 0.00000 0.00876 0.00876 2.04131 R16 2.02549 0.00107 0.00000 0.00633 0.00633 2.03182 R17 4.87811 -0.03589 0.00000 0.04884 0.04905 4.92716 R18 2.02962 0.00133 0.00000 0.01062 0.01062 2.04024 R19 2.68344 -0.00025 0.00000 -0.00115 -0.00115 2.68230 R20 2.67965 0.00009 0.00000 -0.00450 -0.00450 2.67515 A1 2.06510 -0.00034 0.00000 -0.00685 -0.00666 2.05844 A2 2.21242 -0.00369 0.00000 -0.01601 -0.01886 2.19355 A3 2.00479 0.00399 0.00000 0.02077 0.02217 2.02696 A4 2.06677 -0.00031 0.00000 -0.00553 -0.00531 2.06146 A5 2.20791 -0.00373 0.00000 -0.01738 -0.02037 2.18754 A6 2.00764 0.00401 0.00000 0.02086 0.02240 2.03004 A7 2.13179 -0.00077 0.00000 0.00154 0.00098 2.13277 A8 2.06606 0.00032 0.00000 -0.01520 -0.01507 2.05099 A9 2.08515 0.00044 0.00000 0.01322 0.01336 2.09851 A10 2.08468 0.00107 0.00000 0.00354 0.00344 2.08812 A11 2.10205 -0.00049 0.00000 0.01108 0.01113 2.11318 A12 2.09645 -0.00057 0.00000 -0.01463 -0.01459 2.08186 A13 2.08502 0.00109 0.00000 0.00386 0.00376 2.08878 A14 2.09630 -0.00058 0.00000 -0.01474 -0.01470 2.08161 A15 2.10186 -0.00050 0.00000 0.01088 0.01092 2.11278 A16 2.13240 -0.00076 0.00000 0.00201 0.00146 2.13386 A17 2.06628 0.00031 0.00000 -0.01557 -0.01545 2.05083 A18 2.08434 0.00044 0.00000 0.01313 0.01326 2.09760 A19 2.12479 0.00013 0.00000 0.04218 0.04114 2.16594 A20 1.84079 0.00030 0.00000 0.02220 0.02042 1.86121 A21 2.07464 -0.00172 0.00000 -0.02011 -0.02147 2.05318 A22 1.49325 0.00036 0.00000 -0.12359 -0.12179 1.37146 A23 2.05089 0.00027 0.00000 -0.01115 -0.00944 2.04145 A24 1.61191 0.00436 0.00000 0.06095 0.06208 1.67399 A25 2.12962 0.00027 0.00000 0.04110 0.03914 2.16875 A26 1.81132 0.00014 0.00000 0.01723 0.01558 1.82690 A27 2.08160 -0.00159 0.00000 -0.01815 -0.01960 2.06199 A28 1.47781 0.00010 0.00000 -0.13424 -0.13248 1.34534 A29 2.05153 0.00033 0.00000 -0.01325 -0.01083 2.04070 A30 1.60654 0.00454 0.00000 0.07191 0.07319 1.67973 A31 1.32224 0.00652 0.00000 -0.04455 -0.04720 1.27504 A32 1.86071 -0.00153 0.00000 -0.06011 -0.06179 1.79892 A33 1.95530 -0.00004 0.00000 0.05862 0.05935 2.01465 A34 1.86339 -0.00148 0.00000 -0.05884 -0.06071 1.80268 A35 1.96060 0.00015 0.00000 0.06572 0.06638 2.02698 A36 2.27046 -0.00048 0.00000 0.01059 0.01138 2.28184 D1 -0.00080 0.00002 0.00000 0.00050 0.00041 -0.00039 D2 -3.09547 0.00072 0.00000 0.05582 0.05510 -3.04037 D3 3.09331 -0.00067 0.00000 -0.05543 -0.05501 3.03830 D4 -0.00136 0.00002 0.00000 -0.00011 -0.00032 -0.00168 D5 -0.02606 -0.00052 0.00000 -0.03199 -0.03208 -0.05815 D6 3.13540 -0.00008 0.00000 -0.00606 -0.00640 3.12900 D7 -3.12573 0.00029 0.00000 0.01829 0.01907 -3.10666 D8 0.03573 0.00073 0.00000 0.04422 0.04475 0.08048 D9 1.47086 -0.00024 0.00000 -0.23737 -0.23807 1.23279 D10 -0.17669 -0.00091 0.00000 -0.11456 -0.11404 -0.29074 D11 -1.95016 -0.00568 0.00000 -0.19402 -0.19294 -2.14310 D12 -1.71680 -0.00101 0.00000 -0.29225 -0.29326 -2.01006 D13 2.91883 -0.00168 0.00000 -0.16943 -0.16923 2.74960 D14 1.14537 -0.00645 0.00000 -0.24890 -0.24813 0.89724 D15 0.02717 0.00049 0.00000 0.03129 0.03150 0.05866 D16 -3.13486 0.00007 0.00000 0.00581 0.00619 -3.12867 D17 3.12714 -0.00032 0.00000 -0.01871 -0.01932 3.10781 D18 -0.03489 -0.00073 0.00000 -0.04419 -0.04463 -0.07952 D19 -1.43889 0.00052 0.00000 0.25026 0.25104 -1.18785 D20 0.17254 0.00080 0.00000 0.10991 0.10899 0.28152 D21 1.92394 0.00578 0.00000 0.20033 0.19919 2.12314 D22 1.74825 0.00128 0.00000 0.30453 0.30546 2.05371 D23 -2.92351 0.00157 0.00000 0.16417 0.16342 -2.76009 D24 -1.17210 0.00654 0.00000 0.25460 0.25362 -0.91848 D25 -0.02690 -0.00053 0.00000 -0.03209 -0.03240 -0.05931 D26 3.11223 -0.00058 0.00000 -0.03621 -0.03641 3.07582 D27 3.13534 -0.00011 0.00000 -0.00602 -0.00609 3.12925 D28 -0.00871 -0.00016 0.00000 -0.01013 -0.01010 -0.01881 D29 -0.00025 0.00001 0.00000 0.00017 0.00014 -0.00011 D30 3.13914 -0.00005 0.00000 -0.00421 -0.00403 3.13511 D31 -3.13940 0.00005 0.00000 0.00423 0.00404 -3.13535 D32 -0.00001 -0.00001 0.00000 -0.00015 -0.00013 -0.00014 D33 0.02689 0.00053 0.00000 0.03214 0.03247 0.05935 D34 -3.13477 0.00008 0.00000 0.00563 0.00579 -3.12898 D35 -3.11250 0.00060 0.00000 0.03657 0.03675 -3.07575 D36 0.00903 0.00015 0.00000 0.01006 0.01008 0.01910 D37 0.17780 0.00184 0.00000 0.11373 0.11291 0.29071 D38 1.98564 0.00215 0.00000 0.05175 0.05269 2.03832 D39 -1.71898 -0.00055 0.00000 0.06520 0.06521 -1.65377 D40 -1.94689 0.00158 0.00000 0.10234 0.10044 -1.84645 D41 -0.13906 0.00189 0.00000 0.04035 0.04022 -0.09884 D42 2.43951 -0.00082 0.00000 0.05381 0.05274 2.49225 D43 2.28699 0.00159 0.00000 0.11831 0.11869 2.40567 D44 -2.18836 0.00191 0.00000 0.05632 0.05846 -2.12990 D45 0.39021 -0.00080 0.00000 0.06978 0.07098 0.46119 D46 -0.17736 -0.00180 0.00000 -0.11286 -0.11192 -0.28928 D47 -1.98185 -0.00208 0.00000 -0.04909 -0.05005 -2.03189 D48 1.71295 0.00041 0.00000 -0.07319 -0.07330 1.63965 D49 1.94662 -0.00150 0.00000 -0.10075 -0.09824 1.84838 D50 0.14213 -0.00178 0.00000 -0.03697 -0.03637 0.10576 D51 -2.44626 0.00071 0.00000 -0.06108 -0.05962 -2.50587 D52 -2.28620 -0.00156 0.00000 -0.11917 -0.11971 -2.40591 D53 2.19250 -0.00184 0.00000 -0.05540 -0.05783 2.13466 D54 -0.39589 0.00065 0.00000 -0.07951 -0.08108 -0.47697 Item Value Threshold Converged? Maximum Force 0.036143 0.000450 NO RMS Force 0.005338 0.000300 NO Maximum Displacement 0.365898 0.001800 NO RMS Displacement 0.105501 0.001200 NO Predicted change in Energy=-1.230098D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837772 -0.697176 -0.183128 2 6 0 0.850557 0.725711 -0.183613 3 6 0 2.109230 1.393301 0.029005 4 6 0 3.284996 0.707082 0.161230 5 6 0 3.273158 -0.715859 0.161563 6 6 0 2.086433 -1.383334 0.029819 7 6 0 -0.312415 -1.509288 -0.257267 8 6 0 -0.288305 1.550442 -0.260464 9 1 0 2.105717 2.484234 0.039053 10 1 0 4.233967 1.231837 0.260628 11 1 0 4.213476 -1.256078 0.261102 12 1 0 2.066440 -2.474142 0.040823 13 1 0 -0.919294 -1.615921 -1.138490 14 1 0 -0.916921 1.635017 -1.128641 15 16 0 -2.285162 -0.026083 0.309939 16 8 0 -3.047205 -0.033613 -0.887541 17 8 0 -2.693660 -0.049721 1.665144 18 1 0 -0.462255 2.254321 0.539498 19 1 0 -0.475612 -2.220826 0.538940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422945 0.000000 3 C 2.455952 1.440535 0.000000 4 C 2.842433 2.458812 1.367773 0.000000 5 C 2.459728 2.840118 2.412645 1.422991 0.000000 6 C 1.440595 2.453776 2.776729 2.413226 1.367916 7 C 1.409948 2.520545 3.790955 4.246033 3.696117 8 C 2.515117 1.408223 2.420054 3.695614 4.242434 9 H 3.431971 2.171960 1.090986 2.136328 3.408596 10 H 3.930922 3.449779 2.143414 1.088942 2.174049 11 H 3.450375 3.928675 3.391301 2.173947 1.089010 12 H 2.171955 3.430424 3.867698 3.408748 2.135955 13 H 2.200930 3.086650 4.426107 4.976110 4.480726 14 H 3.067909 2.200884 3.249025 4.492319 4.974737 15 S 3.232058 3.262134 4.626474 5.620169 5.602921 16 O 4.003693 4.032943 5.428164 6.461061 6.443063 17 O 4.038108 4.071937 5.275132 6.211186 6.189298 18 H 3.305086 2.140797 2.759438 4.071723 4.787287 19 H 2.137257 3.311025 4.472511 4.780950 4.057168 6 7 8 9 10 6 C 0.000000 7 C 2.419247 0.000000 8 C 3.785590 3.059826 0.000000 9 H 3.867628 4.677968 2.587088 0.000000 10 H 3.391798 5.334001 4.563331 2.479322 0.000000 11 H 2.143361 4.562511 5.330536 4.299057 2.487999 12 H 1.091046 2.584328 4.672566 4.958533 4.298926 13 H 3.233178 1.075280 3.345883 5.229587 6.051724 14 H 4.412778 3.318339 1.075194 3.349779 5.350165 15 S 4.586005 2.532459 2.607341 5.065066 6.639566 16 O 5.386793 3.170794 3.242527 5.809539 7.478978 17 O 5.225142 3.390624 3.471918 5.665609 7.183806 18 H 4.470808 3.849940 1.079650 2.626364 4.814327 19 H 2.743114 1.080215 3.859610 5.389874 5.846236 11 12 13 14 15 11 H 0.000000 12 H 2.478299 0.000000 13 H 5.332324 3.322941 0.000000 14 H 6.050685 5.210881 3.250954 0.000000 15 S 6.614194 5.000186 2.547769 2.588601 0.000000 16 O 7.451932 5.741725 2.663584 2.716720 1.419410 17 O 7.150885 5.583439 3.669022 3.714887 1.415631 18 H 5.853449 5.385290 4.243030 1.836558 2.928469 19 H 4.795360 2.602752 1.837535 4.224110 2.853735 16 17 18 19 16 O 0.000000 17 O 2.577102 0.000000 18 H 3.735378 3.399244 0.000000 19 H 3.664947 3.301783 4.475167 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 0.858531 -0.696298 -0.243750 2 6 0 0.884890 0.726351 -0.231678 3 6 0 2.141282 1.379772 0.032261 4 6 0 3.304847 0.680966 0.201342 5 6 0 3.279439 -0.741746 0.189152 6 6 0 2.091998 -1.396419 0.008649 7 6 0 -0.295878 -1.496425 -0.366587 8 6 0 -0.242496 1.562844 -0.342904 9 1 0 2.147806 2.470570 0.051444 10 1 0 4.254523 1.195533 0.339658 11 1 0 4.210308 -1.291981 0.318244 12 1 0 2.061217 -2.487031 0.009649 13 1 0 -0.871209 -1.589902 -1.270182 14 1 0 -0.838201 1.660668 -1.232628 15 16 0 -2.273765 0.001446 0.141049 16 8 0 -2.991672 0.011167 -1.083385 17 8 0 -2.731616 -0.029209 1.480245 18 1 0 -0.438782 2.261862 0.456151 19 1 0 -0.494778 -2.212784 0.417079 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2848950 0.5461447 0.4956919 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 327.7751209684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\Cheletropic TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002593 -0.001537 0.000503 Ang= -0.35 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) = 0.580065161810E-01 A.U. after 19 cycles NFock= 18 Conv=0.86D-08 -V/T= 1.0017 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 -0.019014450 -0.022475527 -0.009100823 2 6 -0.019526066 0.023030285 -0.008980516 3 6 0.011142865 0.002072156 0.010686012 4 6 -0.004057365 0.010863373 -0.000263806 5 6 -0.004220737 -0.010781884 -0.000258462 6 6 0.011022595 -0.002240888 0.010786230 7 6 -0.002140679 0.020287299 0.005830945 8 6 -0.002624533 -0.021553616 0.005969724 9 1 -0.000186533 0.000143682 -0.000258513 10 1 0.000304328 -0.000165955 -0.000347170 11 1 0.000306040 0.000158735 -0.000372173 12 1 -0.000162152 -0.000139567 -0.000261342 13 1 -0.002996206 0.006187923 0.001376679 14 1 -0.003086383 -0.006411310 0.002040570 15 16 0.026816872 0.000976052 -0.003844329 16 8 -0.001678547 0.000036333 -0.000031692 17 8 0.000040732 -0.000188192 0.001023747 18 1 0.005292718 0.010017298 -0.007148641 19 1 0.004767500 -0.009816198 -0.006846441 ------------------------------------------------------------------- Cartesian Forces: Max 0.026816872 RMS 0.009216839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015924413 RMS 0.004317920 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 --- -0.06599 0.00230 0.00442 0.00486 0.00990 Eigenvalues --- 0.01170 0.01201 0.01318 0.01809 0.02276 Eigenvalues --- 0.02328 0.02670 0.02760 0.02951 0.03098 Eigenvalues --- 0.03523 0.03579 0.03919 0.04785 0.05082 Eigenvalues --- 0.05296 0.05387 0.05593 0.06635 0.08752 Eigenvalues --- 0.10910 0.10969 0.11235 0.11250 0.12979 Eigenvalues --- 0.15078 0.15395 0.16377 0.22870 0.25647 Eigenvalues --- 0.25717 0.26203 0.26481 0.26999 0.27154 Eigenvalues --- 0.27783 0.28132 0.38494 0.39121 0.46894 Eigenvalues --- 0.49602 0.51283 0.52451 0.53389 0.54089 Eigenvalues --- 0.68188 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D12 D19 1 -0.56170 -0.54905 -0.24051 0.23236 -0.21915 D9 A31 A28 A22 R3 1 0.21075 0.15226 0.15061 0.14474 0.08570 RFO step: Lambda0=2.128010006D-04 Lambda=-3.20741309D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.06806068 RMS(Int)= 0.00339469 Iteration 2 RMS(Cart)= 0.00330688 RMS(Int)= 0.00040373 Iteration 3 RMS(Cart)= 0.00001337 RMS(Int)= 0.00040348 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68898 0.01548 0.00000 0.03162 0.03100 2.71998 R2 2.72233 0.00888 0.00000 0.03289 0.03285 2.75518 R3 2.66441 -0.01542 0.00000 -0.04593 -0.04624 2.61817 R4 2.72222 0.00892 0.00000 0.03338 0.03334 2.75555 R5 2.66116 -0.01592 0.00000 -0.04548 -0.04577 2.61539 R6 2.58472 -0.00359 0.00000 -0.02547 -0.02543 2.55929 R7 2.06166 0.00014 0.00000 -0.00005 -0.00005 2.06162 R8 2.68906 0.01022 0.00000 0.03322 0.03331 2.72237 R9 2.05780 0.00015 0.00000 0.00044 0.00044 2.05824 R10 2.58499 -0.00358 0.00000 -0.02541 -0.02536 2.55963 R11 2.05793 0.00015 0.00000 0.00044 0.00044 2.05837 R12 2.06178 0.00014 0.00000 -0.00008 -0.00008 2.06170 R13 2.03199 -0.00005 0.00000 0.00719 0.00719 2.03917 R14 4.78565 -0.01401 0.00000 -0.13647 -0.13619 4.64947 R15 2.04131 0.00070 0.00000 0.00895 0.00895 2.05026 R16 2.03182 -0.00035 0.00000 0.00751 0.00751 2.03933 R17 4.92716 -0.01476 0.00000 -0.16789 -0.16753 4.75963 R18 2.04024 0.00038 0.00000 0.00914 0.00914 2.04939 R19 2.68230 0.00093 0.00000 0.00446 0.00446 2.68675 R20 2.67515 0.00097 0.00000 0.00184 0.00184 2.67699 A1 2.05844 -0.00151 0.00000 -0.00593 -0.00578 2.05266 A2 2.19355 -0.00024 0.00000 -0.01161 -0.01271 2.18084 A3 2.02696 0.00167 0.00000 0.01537 0.01602 2.04298 A4 2.06146 -0.00165 0.00000 -0.00708 -0.00692 2.05454 A5 2.18754 0.00012 0.00000 -0.00854 -0.00960 2.17794 A6 2.03004 0.00144 0.00000 0.01346 0.01405 2.04409 A7 2.13277 -0.00056 0.00000 0.00094 0.00078 2.13355 A8 2.05099 0.00003 0.00000 -0.01134 -0.01127 2.03972 A9 2.09851 0.00051 0.00000 0.01013 0.01021 2.10871 A10 2.08812 0.00214 0.00000 0.00526 0.00521 2.09334 A11 2.11318 -0.00079 0.00000 0.00824 0.00827 2.12145 A12 2.08186 -0.00135 0.00000 -0.01350 -0.01347 2.06839 A13 2.08878 0.00213 0.00000 0.00518 0.00514 2.09392 A14 2.08161 -0.00134 0.00000 -0.01343 -0.01341 2.06820 A15 2.11278 -0.00079 0.00000 0.00825 0.00827 2.12105 A16 2.13386 -0.00061 0.00000 0.00051 0.00034 2.13420 A17 2.05083 0.00008 0.00000 -0.01115 -0.01108 2.03975 A18 2.09760 0.00051 0.00000 0.01032 0.01039 2.10799 A19 2.16594 0.00027 0.00000 0.00973 0.00906 2.17499 A20 1.86121 -0.00256 0.00000 -0.02511 -0.02563 1.83558 A21 2.05318 -0.00058 0.00000 -0.00720 -0.00758 2.04560 A22 1.37146 -0.00070 0.00000 -0.02729 -0.02723 1.34423 A23 2.04145 -0.00021 0.00000 -0.01181 -0.01157 2.02988 A24 1.67399 0.00578 0.00000 0.09512 0.09578 1.76977 A25 2.16875 0.00032 0.00000 0.00971 0.00902 2.17777 A26 1.82690 -0.00230 0.00000 -0.01735 -0.01798 1.80892 A27 2.06199 -0.00066 0.00000 -0.00881 -0.00986 2.05213 A28 1.34534 -0.00114 0.00000 -0.03186 -0.03154 1.31380 A29 2.04070 -0.00006 0.00000 -0.00941 -0.00909 2.03162 A30 1.67973 0.00612 0.00000 0.10345 0.10392 1.78364 A31 1.27504 0.00363 0.00000 0.02986 0.02954 1.30458 A32 1.79892 -0.00192 0.00000 -0.03777 -0.03772 1.76120 A33 2.01465 0.00072 0.00000 0.03094 0.03004 2.04469 A34 1.80268 -0.00199 0.00000 -0.03960 -0.03954 1.76315 A35 2.02698 0.00094 0.00000 0.03437 0.03354 2.06052 A36 2.28184 0.00010 0.00000 -0.00504 -0.00459 2.27725 D1 -0.00039 0.00008 0.00000 0.00171 0.00176 0.00138 D2 -3.04037 0.00105 0.00000 0.02741 0.02744 -3.01293 D3 3.03830 -0.00087 0.00000 -0.02365 -0.02349 3.01482 D4 -0.00168 0.00010 0.00000 0.00204 0.00219 0.00051 D5 -0.05815 -0.00050 0.00000 -0.01207 -0.01219 -0.07034 D6 3.12900 -0.00010 0.00000 -0.00420 -0.00436 3.12464 D7 -3.10666 0.00046 0.00000 0.01234 0.01262 -3.09404 D8 0.08048 0.00086 0.00000 0.02021 0.02046 0.10094 D9 1.23279 -0.00464 0.00000 -0.10314 -0.10310 1.12970 D10 -0.29074 -0.00215 0.00000 -0.05533 -0.05458 -0.34532 D11 -2.14310 -0.00732 0.00000 -0.15218 -0.15166 -2.29476 D12 -2.01006 -0.00575 0.00000 -0.12918 -0.12935 -2.13941 D13 2.74960 -0.00326 0.00000 -0.08138 -0.08084 2.66876 D14 0.89724 -0.00843 0.00000 -0.17822 -0.17791 0.71933 D15 0.05866 0.00038 0.00000 0.00964 0.00969 0.06835 D16 -3.12867 0.00005 0.00000 0.00304 0.00316 -3.12551 D17 3.10781 -0.00056 0.00000 -0.01491 -0.01527 3.09254 D18 -0.07952 -0.00089 0.00000 -0.02150 -0.02180 -0.10132 D19 -1.18785 0.00485 0.00000 0.10147 0.10147 -1.08638 D20 0.28152 0.00200 0.00000 0.05289 0.05244 0.33397 D21 2.12314 0.00769 0.00000 0.16341 0.16281 2.28595 D22 2.05371 0.00596 0.00000 0.12780 0.12810 2.18181 D23 -2.76009 0.00312 0.00000 0.07922 0.07906 -2.68103 D24 -0.91848 0.00880 0.00000 0.18974 0.18943 -0.72905 D25 -0.05931 -0.00057 0.00000 -0.01129 -0.01145 -0.07075 D26 3.07582 -0.00052 0.00000 -0.01022 -0.01026 3.06556 D27 3.12925 -0.00021 0.00000 -0.00397 -0.00411 3.12514 D28 -0.01881 -0.00017 0.00000 -0.00289 -0.00292 -0.02173 D29 -0.00011 0.00002 0.00000 0.00045 0.00047 0.00036 D30 3.13511 0.00003 0.00000 0.00098 0.00107 3.13617 D31 -3.13535 -0.00002 0.00000 -0.00069 -0.00077 -3.13612 D32 -0.00014 -0.00001 0.00000 -0.00016 -0.00017 -0.00030 D33 0.05935 0.00058 0.00000 0.01152 0.01168 0.07103 D34 -3.12898 0.00015 0.00000 0.00290 0.00298 -3.12600 D35 -3.07575 0.00057 0.00000 0.01106 0.01114 -3.06461 D36 0.01910 0.00015 0.00000 0.00244 0.00244 0.02155 D37 0.29071 0.00252 0.00000 0.06065 0.06151 0.35222 D38 2.03832 0.00158 0.00000 0.03416 0.03449 2.07281 D39 -1.65377 0.00016 0.00000 0.01496 0.01483 -1.63894 D40 -1.84645 0.00227 0.00000 0.05539 0.05560 -1.79085 D41 -0.09884 0.00133 0.00000 0.02891 0.02858 -0.07026 D42 2.49225 -0.00010 0.00000 0.00971 0.00892 2.50117 D43 2.40567 0.00351 0.00000 0.08443 0.08526 2.49093 D44 -2.12990 0.00256 0.00000 0.05795 0.05824 -2.07166 D45 0.46119 0.00114 0.00000 0.03875 0.03859 0.49978 D46 -0.28928 -0.00252 0.00000 -0.05996 -0.06078 -0.35007 D47 -2.03189 -0.00169 0.00000 -0.03606 -0.03625 -2.06814 D48 1.63965 -0.00035 0.00000 -0.01785 -0.01756 1.62209 D49 1.84838 -0.00213 0.00000 -0.05329 -0.05353 1.79484 D50 0.10576 -0.00130 0.00000 -0.02939 -0.02899 0.07677 D51 -2.50587 0.00004 0.00000 -0.01117 -0.01031 -2.51618 D52 -2.40591 -0.00343 0.00000 -0.08410 -0.08523 -2.49114 D53 2.13466 -0.00261 0.00000 -0.06020 -0.06069 2.07397 D54 -0.47697 -0.00127 0.00000 -0.04199 -0.04201 -0.51898 Item Value Threshold Converged? Maximum Force 0.015924 0.000450 NO RMS Force 0.004318 0.000300 NO Maximum Displacement 0.241215 0.001800 NO RMS Displacement 0.068484 0.001200 NO Predicted change in Energy=-1.884392D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811891 -0.708695 -0.218051 2 6 0 0.821792 0.730622 -0.217911 3 6 0 2.091507 1.400077 0.038867 4 6 0 3.250155 0.716468 0.195036 5 6 0 3.240467 -0.724116 0.196103 6 6 0 2.073016 -1.393087 0.040555 7 6 0 -0.326048 -1.494626 -0.301434 8 6 0 -0.306389 1.528013 -0.300640 9 1 0 2.080107 2.490910 0.051105 10 1 0 4.202905 1.230038 0.316746 11 1 0 4.186422 -1.250125 0.318318 12 1 0 2.048470 -2.483735 0.053803 13 1 0 -0.985120 -1.530471 -1.155110 14 1 0 -0.988217 1.544948 -1.136958 15 16 0 -2.177917 -0.019391 0.367736 16 8 0 -2.964899 -0.021412 -0.816357 17 8 0 -2.566014 -0.046252 1.729875 18 1 0 -0.406317 2.332779 0.419417 19 1 0 -0.424896 -2.302042 0.416500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439351 0.000000 3 C 2.479988 1.458177 0.000000 4 C 2.854270 2.463264 1.354317 0.000000 5 C 2.463685 2.852658 2.420130 1.440618 0.000000 6 C 1.457979 2.478407 2.793225 2.420690 1.354496 7 C 1.385477 2.505243 3.786777 4.233751 3.682561 8 C 2.502046 1.384005 2.425188 3.681481 4.230725 9 H 3.452287 2.180445 1.090961 2.130346 3.421090 10 H 3.942546 3.459363 2.136383 1.089174 2.181641 11 H 3.459522 3.941019 3.389739 2.181578 1.089243 12 H 2.180321 3.451182 3.884079 3.421300 2.130109 13 H 2.186925 3.042337 4.413538 4.980881 4.509054 14 H 3.027158 2.187215 3.299735 4.519334 4.980710 15 S 3.123658 3.147023 4.511210 5.480445 5.466716 16 O 3.885161 3.906754 5.321586 6.339896 6.326566 17 O 3.955186 3.984299 5.161771 6.063439 6.043772 18 H 3.337807 2.116919 2.693302 4.004072 4.763771 19 H 2.114487 3.339725 4.492280 4.760930 3.996663 6 7 8 9 10 6 C 0.000000 7 C 2.425443 0.000000 8 C 3.782963 3.022703 0.000000 9 H 3.884018 4.668872 2.597356 0.000000 10 H 3.390205 5.321405 4.561106 2.483271 0.000000 11 H 2.136369 4.561387 5.318506 4.301547 2.480218 12 H 1.091005 2.596702 4.665310 4.974746 4.301492 13 H 3.286439 1.079084 3.247324 5.198276 6.058248 14 H 4.403377 3.221115 1.079168 3.423587 5.400016 15 S 4.479343 2.460391 2.518690 4.953042 6.502196 16 O 5.291160 3.065786 3.119993 5.702310 7.363930 17 O 5.117457 3.352827 3.421580 5.553548 7.031651 18 H 4.491403 3.895522 1.084488 2.518523 4.740412 19 H 2.684604 1.084952 3.898417 5.420419 5.822549 11 12 13 14 15 11 H 0.000000 12 H 2.482458 0.000000 13 H 5.384647 3.401889 0.000000 14 H 6.058642 5.183596 3.075474 0.000000 15 S 6.482434 4.902437 2.454625 2.475206 0.000000 16 O 7.344291 5.652794 2.512278 2.542350 1.421767 17 O 7.002656 5.481241 3.609053 3.638694 1.416603 18 H 5.825862 5.418344 4.211750 1.838909 2.945155 19 H 4.730795 2.506412 1.838241 4.186872 2.878534 16 17 18 19 16 O 0.000000 17 O 2.577406 0.000000 18 H 3.689945 3.470069 0.000000 19 H 3.629439 3.376082 4.634859 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 0.812844 -0.706685 -0.293748 2 6 0 0.833779 0.732447 -0.279880 3 6 0 2.096760 1.389334 0.035806 4 6 0 3.242591 0.695048 0.233824 5 6 0 3.221810 -0.745364 0.221160 6 6 0 2.056774 -1.403494 0.010881 7 6 0 -0.326618 -1.482648 -0.431779 8 6 0 -0.283808 1.539607 -0.402204 9 1 0 2.093232 2.480071 0.057649 10 1 0 4.193339 1.199819 0.399906 11 1 0 4.157767 -1.280045 0.377845 12 1 0 2.023325 -2.493983 0.013003 13 1 0 -0.949710 -1.505564 -1.312491 14 1 0 -0.929956 1.569496 -1.266035 15 16 0 -2.193445 0.001428 0.173202 16 8 0 -2.930270 0.016312 -1.042647 17 8 0 -2.638299 -0.034460 1.517665 18 1 0 -0.407547 2.338694 0.320474 19 1 0 -0.461565 -2.295616 0.273908 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2551808 0.5697562 0.5165798 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 329.7343012721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\Cheletropic TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000409 -0.002404 -0.000570 Ang= -0.29 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) = 0.406778781495E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-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 -0.002102202 -0.007374136 -0.005286503 2 6 -0.002727040 0.007867640 -0.005291725 3 6 -0.001265856 0.001878028 0.007213997 4 6 0.002265937 0.000311345 0.000457796 5 6 0.002271489 -0.000358014 0.000406597 6 6 -0.001374953 -0.001852503 0.007252229 7 6 -0.007767413 0.008223428 0.004622285 8 6 -0.008232560 -0.009462214 0.004681830 9 1 -0.000216422 0.000110826 -0.000213227 10 1 0.000297401 -0.000314183 -0.000033690 11 1 0.000294091 0.000312260 -0.000037461 12 1 -0.000216358 -0.000107577 -0.000172618 13 1 -0.002012087 0.004026273 0.001290668 14 1 -0.001917009 -0.004011566 0.002028648 15 16 0.021986454 0.000763085 -0.001010412 16 8 -0.003478786 0.000154454 -0.000026948 17 8 0.000061754 -0.000128715 0.000823444 18 1 0.002181478 0.007870870 -0.008535193 19 1 0.001952082 -0.007909300 -0.008169718 ------------------------------------------------------------------- Cartesian Forces: Max 0.021986454 RMS 0.005053216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009993237 RMS 0.002673192 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 --- -0.06550 0.00317 0.00441 0.00494 0.01130 Eigenvalues --- 0.01201 0.01317 0.01397 0.01807 0.02276 Eigenvalues --- 0.02394 0.02672 0.02758 0.02959 0.03090 Eigenvalues --- 0.03523 0.03593 0.03914 0.04772 0.05101 Eigenvalues --- 0.05350 0.05421 0.05603 0.06711 0.08776 Eigenvalues --- 0.10910 0.11087 0.11218 0.11318 0.12712 Eigenvalues --- 0.15068 0.15388 0.16302 0.23279 0.25646 Eigenvalues --- 0.25716 0.26198 0.26507 0.27024 0.27140 Eigenvalues --- 0.27782 0.28131 0.38870 0.38931 0.46844 Eigenvalues --- 0.49605 0.51287 0.52381 0.53426 0.54077 Eigenvalues --- 0.68216 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D12 D19 1 -0.58062 -0.56284 -0.22823 0.21953 -0.21084 D9 A31 A28 A22 R3 1 0.20194 0.16099 0.14397 0.13817 0.08003 RFO step: Lambda0=5.348202963D-04 Lambda=-2.22029748D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.910 Iteration 1 RMS(Cart)= 0.11167633 RMS(Int)= 0.00820666 Iteration 2 RMS(Cart)= 0.00816992 RMS(Int)= 0.00113540 Iteration 3 RMS(Cart)= 0.00008875 RMS(Int)= 0.00113282 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00113282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71998 0.00710 0.00000 0.04233 0.04089 2.76087 R2 2.75518 0.00226 0.00000 0.01349 0.01329 2.76847 R3 2.61817 -0.00115 0.00000 -0.02022 -0.02069 2.59748 R4 2.75555 0.00233 0.00000 0.01434 0.01411 2.76966 R5 2.61539 -0.00168 0.00000 -0.02052 -0.02114 2.59425 R6 2.55929 0.00315 0.00000 0.00512 0.00534 2.56463 R7 2.06162 0.00011 0.00000 -0.00014 -0.00014 2.06148 R8 2.72237 0.00181 0.00000 0.01093 0.01141 2.73378 R9 2.05824 0.00011 0.00000 -0.00012 -0.00012 2.05812 R10 2.55963 0.00313 0.00000 0.00509 0.00535 2.56498 R11 2.05837 0.00010 0.00000 -0.00018 -0.00018 2.05819 R12 2.06170 0.00011 0.00000 -0.00016 -0.00016 2.06154 R13 2.03917 0.00007 0.00000 0.00341 0.00341 2.04259 R14 4.64947 -0.00913 0.00000 -0.10142 -0.10097 4.54850 R15 2.05026 0.00030 0.00000 0.00656 0.00656 2.05683 R16 2.03933 -0.00042 0.00000 0.00185 0.00185 2.04118 R17 4.75963 -0.00999 0.00000 -0.15535 -0.15460 4.60503 R18 2.04939 -0.00003 0.00000 0.00683 0.00683 2.05621 R19 2.68675 0.00195 0.00000 0.01182 0.01182 2.69857 R20 2.67699 0.00078 0.00000 0.00420 0.00420 2.68119 A1 2.05266 -0.00037 0.00000 -0.00471 -0.00425 2.04841 A2 2.18084 0.00024 0.00000 -0.00219 -0.00587 2.17497 A3 2.04298 0.00003 0.00000 0.00399 0.00683 2.04981 A4 2.05454 -0.00051 0.00000 -0.00683 -0.00617 2.04838 A5 2.17794 0.00048 0.00000 0.00155 -0.00224 2.17570 A6 2.04409 -0.00007 0.00000 0.00219 0.00486 2.04894 A7 2.13355 -0.00003 0.00000 0.00341 0.00276 2.13631 A8 2.03972 -0.00025 0.00000 -0.00349 -0.00317 2.03655 A9 2.10871 0.00028 0.00000 0.00008 0.00043 2.10914 A10 2.09334 0.00049 0.00000 0.00266 0.00268 2.09602 A11 2.12145 0.00018 0.00000 0.00278 0.00276 2.12421 A12 2.06839 -0.00067 0.00000 -0.00542 -0.00543 2.06296 A13 2.09392 0.00047 0.00000 0.00234 0.00241 2.09633 A14 2.06820 -0.00066 0.00000 -0.00526 -0.00530 2.06290 A15 2.12105 0.00019 0.00000 0.00294 0.00290 2.12395 A16 2.13420 -0.00007 0.00000 0.00273 0.00212 2.13632 A17 2.03975 -0.00023 0.00000 -0.00324 -0.00294 2.03680 A18 2.10799 0.00029 0.00000 0.00047 0.00078 2.10877 A19 2.17499 0.00042 0.00000 0.01932 0.01879 2.19378 A20 1.83558 -0.00411 0.00000 -0.07206 -0.07441 1.76117 A21 2.04560 0.00027 0.00000 0.00440 0.00624 2.05184 A22 1.34423 0.00121 0.00000 0.00926 0.01001 1.35425 A23 2.02988 -0.00115 0.00000 -0.03602 -0.03781 1.99207 A24 1.76977 0.00476 0.00000 0.11072 0.11338 1.88315 A25 2.17777 0.00056 0.00000 0.02374 0.02298 2.20076 A26 1.80892 -0.00372 0.00000 -0.05716 -0.06007 1.74885 A27 2.05213 0.00011 0.00000 -0.00184 -0.00064 2.05149 A28 1.31380 0.00088 0.00000 0.00504 0.00685 1.32064 A29 2.03162 -0.00107 0.00000 -0.03558 -0.03747 1.99415 A30 1.78364 0.00487 0.00000 0.11765 0.11968 1.90333 A31 1.30458 0.00499 0.00000 0.04660 0.04306 1.34764 A32 1.76120 -0.00151 0.00000 -0.03198 -0.03127 1.72993 A33 2.04469 0.00033 0.00000 0.03514 0.03400 2.07869 A34 1.76315 -0.00168 0.00000 -0.03850 -0.03800 1.72515 A35 2.06052 0.00054 0.00000 0.04072 0.03984 2.10036 A36 2.27725 -0.00041 0.00000 -0.02435 -0.02412 2.25313 D1 0.00138 0.00006 0.00000 0.00223 0.00246 0.00384 D2 -3.01293 0.00104 0.00000 0.03172 0.03232 -2.98061 D3 3.01482 -0.00089 0.00000 -0.02525 -0.02511 2.98970 D4 0.00051 0.00010 0.00000 0.00424 0.00475 0.00526 D5 -0.07034 -0.00026 0.00000 -0.00485 -0.00525 -0.07559 D6 3.12464 -0.00018 0.00000 -0.00398 -0.00427 3.12037 D7 -3.09404 0.00059 0.00000 0.02083 0.02119 -3.07285 D8 0.10094 0.00067 0.00000 0.02170 0.02216 0.12311 D9 1.12970 -0.00377 0.00000 -0.14750 -0.14779 0.98190 D10 -0.34532 -0.00260 0.00000 -0.11480 -0.11221 -0.45753 D11 -2.29476 -0.00586 0.00000 -0.20542 -0.20437 -2.49912 D12 -2.13941 -0.00473 0.00000 -0.17541 -0.17612 -2.31553 D13 2.66876 -0.00357 0.00000 -0.14271 -0.14054 2.52822 D14 0.71933 -0.00683 0.00000 -0.23333 -0.23270 0.48663 D15 0.06835 0.00018 0.00000 0.00163 0.00171 0.07006 D16 -3.12551 0.00013 0.00000 0.00175 0.00195 -3.12356 D17 3.09254 -0.00068 0.00000 -0.02555 -0.02640 3.06615 D18 -0.10132 -0.00073 0.00000 -0.02544 -0.02616 -0.12748 D19 -1.08638 0.00384 0.00000 0.13983 0.14043 -0.94595 D20 0.33397 0.00251 0.00000 0.11130 0.10981 0.44378 D21 2.28595 0.00606 0.00000 0.21653 0.21556 2.50151 D22 2.18181 0.00484 0.00000 0.16976 0.17103 2.35284 D23 -2.68103 0.00352 0.00000 0.14123 0.14041 -2.54061 D24 -0.72905 0.00707 0.00000 0.24646 0.24616 -0.48288 D25 -0.07075 -0.00026 0.00000 -0.00344 -0.00368 -0.07444 D26 3.06556 -0.00014 0.00000 0.00129 0.00128 3.06685 D27 3.12514 -0.00019 0.00000 -0.00347 -0.00383 3.12131 D28 -0.02173 -0.00008 0.00000 0.00127 0.00114 -0.02059 D29 0.00036 0.00001 0.00000 0.00052 0.00062 0.00097 D30 3.13617 0.00011 0.00000 0.00477 0.00495 3.14112 D31 -3.13612 -0.00010 0.00000 -0.00409 -0.00420 -3.14032 D32 -0.00030 0.00000 0.00000 0.00016 0.00013 -0.00017 D33 0.07103 0.00027 0.00000 0.00382 0.00406 0.07509 D34 -3.12600 0.00016 0.00000 0.00281 0.00293 -3.12306 D35 -3.06461 0.00017 0.00000 -0.00054 -0.00040 -3.06501 D36 0.02155 0.00007 0.00000 -0.00155 -0.00153 0.02002 D37 0.35222 0.00324 0.00000 0.12415 0.12568 0.47790 D38 2.07281 0.00262 0.00000 0.09886 0.09944 2.17225 D39 -1.63894 0.00046 0.00000 0.06024 0.06068 -1.57826 D40 -1.79085 0.00218 0.00000 0.09525 0.09629 -1.69456 D41 -0.07026 0.00156 0.00000 0.06996 0.07005 -0.00021 D42 2.50117 -0.00060 0.00000 0.03134 0.03129 2.53247 D43 2.49093 0.00399 0.00000 0.14921 0.14902 2.63995 D44 -2.07166 0.00337 0.00000 0.12392 0.12278 -1.94888 D45 0.49978 0.00121 0.00000 0.08530 0.08402 0.58380 D46 -0.35007 -0.00327 0.00000 -0.12339 -0.12485 -0.47491 D47 -2.06814 -0.00288 0.00000 -0.10666 -0.10707 -2.17521 D48 1.62209 -0.00062 0.00000 -0.06475 -0.06501 1.55708 D49 1.79484 -0.00201 0.00000 -0.08917 -0.09024 1.70461 D50 0.07677 -0.00162 0.00000 -0.07244 -0.07246 0.00431 D51 -2.51618 0.00065 0.00000 -0.03053 -0.03039 -2.54658 D52 -2.49114 -0.00394 0.00000 -0.14800 -0.14799 -2.63913 D53 2.07397 -0.00355 0.00000 -0.13127 -0.13021 1.94376 D54 -0.51898 -0.00129 0.00000 -0.08937 -0.08815 -0.60713 Item Value Threshold Converged? Maximum Force 0.009993 0.000450 NO RMS Force 0.002673 0.000300 NO Maximum Displacement 0.490879 0.001800 NO RMS Displacement 0.116257 0.001200 NO Predicted change in Energy=-1.777826D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786476 -0.724520 -0.281321 2 6 0 0.791701 0.736461 -0.280558 3 6 0 2.053839 1.405439 0.047447 4 6 0 3.205107 0.720313 0.264280 5 6 0 3.198855 -0.726326 0.266508 6 6 0 2.041965 -1.402603 0.050660 7 6 0 -0.341561 -1.501274 -0.397550 8 6 0 -0.329379 1.521229 -0.389856 9 1 0 2.040896 2.496154 0.061791 10 1 0 4.150878 1.231140 0.439598 11 1 0 4.140270 -1.244730 0.443261 12 1 0 2.020634 -2.493196 0.066876 13 1 0 -1.058481 -1.455285 -1.205160 14 1 0 -1.070727 1.466182 -1.173498 15 16 0 -2.014207 -0.009454 0.480055 16 8 0 -2.913312 0.000194 -0.629341 17 8 0 -2.306252 -0.040167 1.868158 18 1 0 -0.355992 2.443652 0.186677 19 1 0 -0.379795 -2.423304 0.179572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460991 0.000000 3 C 2.500205 1.465643 0.000000 4 C 2.869669 2.474194 1.357141 0.000000 5 C 2.473802 2.869394 2.429706 1.446654 0.000000 6 C 1.465013 2.499693 2.808069 2.430083 1.357327 7 C 1.374527 2.511062 3.792749 4.237018 3.684572 8 C 2.510041 1.372818 2.425772 3.682656 4.234473 9 H 3.473332 2.184996 1.090886 2.133073 3.430329 10 H 3.957718 3.470936 2.140499 1.089111 2.183570 11 H 3.470385 3.957518 3.396066 2.183566 1.089149 12 H 2.184629 3.472992 3.898825 3.430537 2.133047 13 H 2.188918 3.013606 4.409002 5.007062 4.563124 14 H 3.007384 2.190542 3.355191 4.572339 5.010992 15 S 2.989120 3.001340 4.328749 5.274500 5.266453 16 O 3.786127 3.793529 5.206279 6.225125 6.220046 17 O 3.827998 3.849344 4.941170 5.790150 5.774280 18 H 3.400231 2.109504 2.627652 3.956936 4.763620 19 H 2.111510 3.401211 4.538645 4.768754 3.961569 6 7 8 9 10 6 C 0.000000 7 C 2.427309 0.000000 8 C 3.790267 3.022538 0.000000 9 H 3.898773 4.676166 2.602435 0.000000 10 H 3.396378 5.324370 4.565616 2.488980 0.000000 11 H 2.140547 4.567230 5.321877 4.306635 2.475896 12 H 1.090922 2.603760 4.674054 4.989394 4.306685 13 H 3.345539 1.080890 3.171112 5.179303 6.087654 14 H 4.406512 3.152709 1.080149 3.502710 5.470144 15 S 4.310195 2.406961 2.436879 4.785068 6.288798 16 O 5.194710 2.986977 3.007925 5.590318 7.249872 17 O 4.905765 3.335908 3.382989 5.347297 6.734355 18 H 4.534576 3.987978 1.088101 2.400713 4.673973 19 H 2.631230 1.088425 3.985741 5.484038 5.826625 11 12 13 14 15 11 H 0.000000 12 H 2.488612 0.000000 13 H 5.457897 3.489454 0.000000 14 H 6.092409 5.174139 2.921665 0.000000 15 S 6.277328 4.756010 2.417393 2.408712 0.000000 16 O 7.242467 5.571852 2.427011 2.416681 1.428021 17 O 6.711107 5.289983 3.606214 3.612103 1.418825 18 H 5.821200 5.480435 4.199097 1.821091 2.975479 19 H 4.678627 2.404089 1.820758 4.175678 2.930574 16 17 18 19 16 O 0.000000 17 O 2.570536 0.000000 18 H 3.629912 3.577744 0.000000 19 H 3.598109 3.498843 4.867019 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 0.759684 -0.720686 -0.388449 2 6 0 0.771102 0.740174 -0.372507 3 6 0 2.017053 1.399781 0.028286 4 6 0 3.152361 0.707007 0.298418 5 6 0 3.139822 -0.739536 0.285555 6 6 0 1.993032 -1.408065 0.002223 7 6 0 -0.363971 -1.490817 -0.571812 8 6 0 -0.339301 1.531367 -0.532653 9 1 0 2.008031 2.490348 0.053057 10 1 0 4.089756 1.211513 0.528478 11 1 0 4.068394 -1.264191 0.506318 12 1 0 1.966218 -2.498650 0.006167 13 1 0 -1.037145 -1.433341 -1.415528 14 1 0 -1.038562 1.487691 -1.354751 15 16 0 -2.074141 0.000203 0.231707 16 8 0 -2.913502 0.025220 -0.923322 17 8 0 -2.439039 -0.042936 1.602128 18 1 0 -0.392309 2.448117 0.051062 19 1 0 -0.436494 -2.418356 -0.006939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1691180 0.6039887 0.5478171 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 331.7099812084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\Cheletropic TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.000480 -0.006882 -0.001109 Ang= -0.80 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) = 0.242777926543E-01 A.U. after 18 cycles NFock= 17 Conv=0.54D-08 -V/T= 1.0007 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 0.005166178 0.006519563 -0.000445120 2 6 0.005413525 -0.006726062 -0.000524842 3 6 0.001374993 -0.003492635 0.003955393 4 6 -0.003501322 -0.000031189 -0.000445332 5 6 -0.003481954 0.000032353 -0.000529252 6 6 0.001342890 0.003441568 0.004003249 7 6 -0.006935106 0.003622180 0.003207577 8 6 -0.007249571 -0.003847426 0.003513844 9 1 0.000023829 -0.000224660 -0.000124419 10 1 -0.000155814 -0.000180966 0.000140551 11 1 -0.000161371 0.000184443 0.000153149 12 1 -0.000006731 0.000229712 -0.000049516 13 1 -0.000866165 0.002829779 -0.000183984 14 1 -0.000454140 -0.002322733 -0.000559154 15 16 0.013003527 -0.000201378 -0.001646095 16 8 -0.003353448 0.000074944 0.002026041 17 8 0.001035450 0.000002179 0.000736565 18 1 -0.000751056 0.003764561 -0.006660436 19 1 -0.000443714 -0.003674232 -0.006568217 ------------------------------------------------------------------- Cartesian Forces: Max 0.013003527 RMS 0.003502962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006636340 RMS 0.002002276 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 --- -0.06454 0.00346 0.00407 0.00444 0.01141 Eigenvalues --- 0.01201 0.01318 0.01638 0.01804 0.02275 Eigenvalues --- 0.02460 0.02672 0.02756 0.02965 0.03076 Eigenvalues --- 0.03518 0.03583 0.03883 0.04751 0.05119 Eigenvalues --- 0.05389 0.05460 0.05629 0.06736 0.08781 Eigenvalues --- 0.10910 0.11053 0.11172 0.11300 0.12253 Eigenvalues --- 0.15056 0.15388 0.16214 0.23328 0.25645 Eigenvalues --- 0.25718 0.26191 0.26507 0.27032 0.27114 Eigenvalues --- 0.27780 0.28131 0.38416 0.39079 0.46679 Eigenvalues --- 0.49605 0.51287 0.52280 0.53427 0.54069 Eigenvalues --- 0.68388 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D12 D19 1 -0.59375 -0.56812 -0.21787 0.20898 -0.20541 D9 A31 A28 A22 R3 1 0.19608 0.17314 0.13736 0.13198 0.07608 RFO step: Lambda0=4.355495224D-04 Lambda=-1.45122147D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13775307 RMS(Int)= 0.00848355 Iteration 2 RMS(Cart)= 0.01080777 RMS(Int)= 0.00203980 Iteration 3 RMS(Cart)= 0.00005294 RMS(Int)= 0.00203938 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00203938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76087 -0.00664 0.00000 -0.02057 -0.02226 2.73861 R2 2.76847 -0.00179 0.00000 0.02089 0.02045 2.78893 R3 2.59748 0.00322 0.00000 -0.00202 -0.00261 2.59487 R4 2.76966 -0.00174 0.00000 0.02124 0.02083 2.79050 R5 2.59425 0.00368 0.00000 -0.00200 -0.00227 2.59198 R6 2.56463 -0.00433 0.00000 -0.02546 -0.02498 2.53965 R7 2.06148 -0.00023 0.00000 0.00020 0.00020 2.06167 R8 2.73378 -0.00259 0.00000 0.02109 0.02201 2.75579 R9 2.05812 -0.00020 0.00000 0.00053 0.00053 2.05865 R10 2.56498 -0.00438 0.00000 -0.02549 -0.02504 2.53993 R11 2.05819 -0.00020 0.00000 0.00041 0.00041 2.05860 R12 2.06154 -0.00023 0.00000 0.00016 0.00016 2.06170 R13 2.04259 0.00083 0.00000 0.00556 0.00556 2.04814 R14 4.54850 -0.00606 0.00000 -0.08533 -0.08475 4.46374 R15 2.05683 -0.00035 0.00000 0.00305 0.00305 2.05988 R16 2.04118 0.00084 0.00000 0.00361 0.00361 2.04480 R17 4.60503 -0.00581 0.00000 -0.06511 -0.06472 4.54031 R18 2.05621 -0.00032 0.00000 0.00218 0.00218 2.05839 R19 2.69857 0.00054 0.00000 0.00874 0.00874 2.70731 R20 2.68119 0.00051 0.00000 0.00538 0.00538 2.68657 A1 2.04841 0.00013 0.00000 0.00188 0.00283 2.05124 A2 2.17497 0.00013 0.00000 -0.00874 -0.01487 2.16010 A3 2.04981 -0.00031 0.00000 0.00634 0.01136 2.06117 A4 2.04838 0.00000 0.00000 0.00035 0.00108 2.04946 A5 2.17570 0.00008 0.00000 -0.00868 -0.01453 2.16117 A6 2.04894 -0.00014 0.00000 0.00812 0.01309 2.06203 A7 2.13631 0.00017 0.00000 -0.00194 -0.00306 2.13325 A8 2.03655 -0.00009 0.00000 -0.00576 -0.00524 2.03131 A9 2.10914 -0.00007 0.00000 0.00818 0.00873 2.11787 A10 2.09602 -0.00020 0.00000 0.00220 0.00241 2.09843 A11 2.12421 0.00021 0.00000 0.00808 0.00798 2.13219 A12 2.06296 0.00000 0.00000 -0.01028 -0.01039 2.05257 A13 2.09633 -0.00024 0.00000 0.00174 0.00191 2.09824 A14 2.06290 0.00002 0.00000 -0.01008 -0.01017 2.05273 A15 2.12395 0.00022 0.00000 0.00835 0.00826 2.13221 A16 2.13632 0.00016 0.00000 -0.00239 -0.00356 2.13276 A17 2.03680 -0.00010 0.00000 -0.00550 -0.00497 2.03184 A18 2.10877 -0.00005 0.00000 0.00845 0.00903 2.11779 A19 2.19378 0.00054 0.00000 0.02358 0.02412 2.21790 A20 1.76117 -0.00222 0.00000 -0.07437 -0.08076 1.68040 A21 2.05184 0.00015 0.00000 0.00605 0.00891 2.06075 A22 1.35425 0.00157 0.00000 0.05447 0.05657 1.41082 A23 1.99207 -0.00100 0.00000 -0.04039 -0.04323 1.94883 A24 1.88315 0.00188 0.00000 0.06287 0.06691 1.95007 A25 2.20076 0.00040 0.00000 0.02405 0.02513 2.22588 A26 1.74885 -0.00237 0.00000 -0.07826 -0.08441 1.66444 A27 2.05149 0.00035 0.00000 0.01043 0.01291 2.06440 A28 1.32064 0.00204 0.00000 0.06820 0.06986 1.39050 A29 1.99415 -0.00112 0.00000 -0.04532 -0.04850 1.94565 A30 1.90333 0.00185 0.00000 0.05734 0.06181 1.96513 A31 1.34764 0.00143 0.00000 0.00942 0.00143 1.34907 A32 1.72993 -0.00046 0.00000 -0.00502 -0.00427 1.72566 A33 2.07869 0.00084 0.00000 0.03050 0.03248 2.11118 A34 1.72515 -0.00051 0.00000 -0.00656 -0.00559 1.71956 A35 2.10036 0.00082 0.00000 0.02898 0.03058 2.13094 A36 2.25313 -0.00116 0.00000 -0.03911 -0.04003 2.21310 D1 0.00384 -0.00001 0.00000 0.00067 0.00055 0.00439 D2 -2.98061 0.00042 0.00000 0.00146 0.00196 -2.97865 D3 2.98970 -0.00052 0.00000 -0.00274 -0.00354 2.98617 D4 0.00526 -0.00008 0.00000 -0.00195 -0.00213 0.00313 D5 -0.07559 0.00013 0.00000 0.01412 0.01372 -0.06187 D6 3.12037 -0.00011 0.00000 0.00207 0.00164 3.12201 D7 -3.07285 0.00056 0.00000 0.01863 0.01992 -3.05293 D8 0.12311 0.00032 0.00000 0.00658 0.00785 0.13096 D9 0.98190 -0.00228 0.00000 -0.13970 -0.14040 0.84151 D10 -0.45753 -0.00273 0.00000 -0.15733 -0.15378 -0.61130 D11 -2.49912 -0.00359 0.00000 -0.18651 -0.18458 -2.68370 D12 -2.31553 -0.00276 0.00000 -0.14347 -0.14522 -2.46075 D13 2.52822 -0.00320 0.00000 -0.16110 -0.15860 2.36963 D14 0.48663 -0.00407 0.00000 -0.19029 -0.18940 0.29723 D15 0.07006 -0.00012 0.00000 -0.01537 -0.01480 0.05527 D16 -3.12356 0.00007 0.00000 -0.00462 -0.00415 -3.12771 D17 3.06615 -0.00050 0.00000 -0.01759 -0.01860 3.04755 D18 -0.12748 -0.00032 0.00000 -0.00684 -0.00795 -0.13543 D19 -0.94595 0.00188 0.00000 0.12474 0.12534 -0.82061 D20 0.44378 0.00275 0.00000 0.15498 0.15081 0.59458 D21 2.50151 0.00357 0.00000 0.17662 0.17450 2.67600 D22 2.35284 0.00231 0.00000 0.12616 0.12776 2.48060 D23 -2.54061 0.00318 0.00000 0.15640 0.15322 -2.38739 D24 -0.48288 0.00399 0.00000 0.17805 0.17691 -0.30597 D25 -0.07444 0.00015 0.00000 0.01552 0.01505 -0.05939 D26 3.06685 0.00021 0.00000 0.01842 0.01826 3.08511 D27 3.12131 -0.00005 0.00000 0.00476 0.00431 3.12562 D28 -0.02059 0.00002 0.00000 0.00765 0.00752 -0.01308 D29 0.00097 -0.00002 0.00000 -0.00036 -0.00041 0.00056 D30 3.14112 0.00008 0.00000 0.00349 0.00377 -3.13829 D31 -3.14032 -0.00008 0.00000 -0.00316 -0.00348 3.13938 D32 -0.00017 0.00002 0.00000 0.00069 0.00070 0.00053 D33 0.07509 -0.00013 0.00000 -0.01467 -0.01420 0.06089 D34 -3.12306 0.00012 0.00000 -0.00257 -0.00199 -3.12505 D35 -3.06501 -0.00023 0.00000 -0.01865 -0.01856 -3.08358 D36 0.02002 0.00001 0.00000 -0.00655 -0.00635 0.01367 D37 0.47790 0.00319 0.00000 0.17131 0.17096 0.64886 D38 2.17225 0.00294 0.00000 0.16683 0.16627 2.33852 D39 -1.57826 0.00148 0.00000 0.13219 0.13284 -1.44542 D40 -1.69456 0.00221 0.00000 0.13257 0.13336 -1.56121 D41 -0.00021 0.00196 0.00000 0.12810 0.12866 0.12845 D42 2.53247 0.00050 0.00000 0.09346 0.09523 2.62770 D43 2.63995 0.00305 0.00000 0.16790 0.16627 2.80622 D44 -1.94888 0.00281 0.00000 0.16342 0.16157 -1.78731 D45 0.58380 0.00135 0.00000 0.12878 0.12815 0.71194 D46 -0.47491 -0.00318 0.00000 -0.17188 -0.17178 -0.64669 D47 -2.17521 -0.00300 0.00000 -0.16926 -0.16871 -2.34392 D48 1.55708 -0.00140 0.00000 -0.13034 -0.13104 1.42604 D49 1.70461 -0.00225 0.00000 -0.12967 -0.13090 1.57371 D50 0.00431 -0.00207 0.00000 -0.12705 -0.12783 -0.12351 D51 -2.54658 -0.00047 0.00000 -0.08813 -0.09016 -2.63674 D52 -2.63913 -0.00315 0.00000 -0.16758 -0.16615 -2.80528 D53 1.94376 -0.00296 0.00000 -0.16496 -0.16308 1.78068 D54 -0.60713 -0.00137 0.00000 -0.12604 -0.12541 -0.73255 Item Value Threshold Converged? Maximum Force 0.006636 0.000450 NO RMS Force 0.002002 0.000300 NO Maximum Displacement 0.682447 0.001800 NO RMS Displacement 0.141110 0.001200 NO Predicted change in Energy=-1.232060D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770691 -0.717224 -0.344560 2 6 0 0.776410 0.731977 -0.344057 3 6 0 2.026930 1.407055 0.057206 4 6 0 3.146849 0.725046 0.351786 5 6 0 3.139259 -0.733234 0.354165 6 6 0 2.012212 -1.404362 0.061100 7 6 0 -0.360070 -1.475873 -0.521646 8 6 0 -0.346809 1.500013 -0.516767 9 1 0 2.008267 2.497862 0.064454 10 1 0 4.082836 1.225350 0.597548 11 1 0 4.069757 -1.242594 0.602045 12 1 0 1.981934 -2.494890 0.072369 13 1 0 -1.112755 -1.356785 -1.292341 14 1 0 -1.115153 1.384286 -1.269834 15 16 0 -1.830978 -0.015638 0.611362 16 8 0 -2.905475 -0.005334 -0.336176 17 8 0 -1.945117 -0.046750 2.028104 18 1 0 -0.360397 2.499260 -0.083418 19 1 0 -0.377474 -2.478261 -0.093739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449212 0.000000 3 C 2.500423 1.476667 0.000000 4 C 2.865513 2.470471 1.343924 0.000000 5 C 2.469531 2.866602 2.430287 1.458301 0.000000 6 C 1.475836 2.501060 2.811458 2.430283 1.344074 7 C 1.373146 2.489523 3.787363 4.231478 3.682914 8 C 2.488896 1.371616 2.443916 3.682473 4.230672 9 H 3.469245 2.191507 1.090990 2.126454 3.435557 10 H 3.953665 3.473109 2.133479 1.089392 2.187607 11 H 3.472162 3.954766 3.389783 2.187692 1.089367 12 H 2.191126 3.469779 3.902234 3.435562 2.126556 13 H 2.203338 2.971719 4.395192 5.018107 4.602110 14 H 2.971344 2.204672 3.410900 4.607484 5.022079 15 S 2.859142 2.875800 4.149048 5.039321 5.028354 16 O 3.744470 3.754992 5.145699 6.134930 6.127415 17 O 3.668063 3.693274 4.666385 5.416072 5.396685 18 H 3.419551 2.117441 2.629072 3.954493 4.784150 19 H 2.117179 3.420487 4.571611 4.783359 3.951347 6 7 8 9 10 6 C 0.000000 7 C 2.443855 0.000000 8 C 3.786067 2.975920 0.000000 9 H 3.902227 4.662950 2.622957 0.000000 10 H 3.389786 5.318704 4.575903 2.491447 0.000000 11 H 2.133608 4.576076 5.317865 4.304620 2.467983 12 H 1.091006 2.622256 4.661477 4.992827 4.304624 13 H 3.405801 1.083830 3.057692 5.141981 6.101907 14 H 4.396402 3.051302 1.082060 3.574370 5.525528 15 S 4.123282 2.362111 2.402630 4.621319 6.042635 16 O 5.128231 2.945500 2.974130 5.529136 7.157018 17 O 4.623058 3.325055 3.379857 5.095116 6.324630 18 H 4.570386 3.999216 1.089253 2.373275 4.672139 19 H 2.624468 1.090040 4.000819 5.520741 5.838577 11 12 13 14 15 11 H 0.000000 12 H 2.491547 0.000000 13 H 5.519073 3.568587 0.000000 14 H 6.106367 5.142126 2.741164 0.000000 15 S 6.026955 4.579902 2.436926 2.451753 0.000000 16 O 7.145973 5.500142 2.440188 2.451125 1.432647 17 O 6.296221 5.023944 3.665294 3.689593 1.421673 18 H 5.839315 5.518362 4.110550 1.794549 2.995003 19 H 4.667853 2.365307 1.798609 4.104465 2.945225 16 17 18 19 16 O 0.000000 17 O 2.552219 0.000000 18 H 3.579707 3.667701 0.000000 19 H 3.544704 3.587752 4.977561 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 0.708185 -0.707968 -0.498733 2 6 0 0.722330 0.740944 -0.472865 3 6 0 1.947829 1.400455 0.020838 4 6 0 3.042059 0.705806 0.376163 5 6 0 3.025805 -0.752219 0.352892 6 6 0 1.916454 -1.410459 -0.024724 7 6 0 -0.412975 -1.455641 -0.762387 8 6 0 -0.382668 1.519577 -0.705331 9 1 0 1.935107 2.491088 0.045662 10 1 0 3.962861 1.195378 0.691153 11 1 0 3.935090 -1.272142 0.652224 12 1 0 1.879129 -2.500785 -0.034266 13 1 0 -1.112892 -1.318365 -1.578450 14 1 0 -1.100736 1.421889 -1.508879 15 16 0 -1.946329 -0.004473 0.297098 16 8 0 -2.956422 0.029251 -0.718309 17 8 0 -2.153134 -0.058625 1.702606 18 1 0 -0.418750 2.511462 -0.256628 19 1 0 -0.464209 -2.464941 -0.353882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0806445 0.6413342 0.5870473 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 333.8681162977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\Cheletropic TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.003686 -0.011253 0.000182 Ang= -1.36 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) = 0.133442610527E-01 A.U. after 18 cycles NFock= 17 Conv=0.46D-08 -V/T= 1.0004 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 0.009006544 -0.003547867 0.000953391 2 6 0.009079649 0.003354305 0.001063441 3 6 -0.013845328 0.001458790 -0.002000253 4 6 0.007228303 -0.010890181 0.002128123 5 6 0.007324597 0.010817478 0.002145789 6 6 -0.013624140 -0.001229858 -0.002091066 7 6 -0.003856424 0.000020868 0.003259985 8 6 -0.004055821 -0.000418580 0.003819454 9 1 -0.000235747 -0.000186712 -0.000077465 10 1 -0.000029010 -0.000153514 0.000139826 11 1 -0.000024008 0.000154796 0.000160451 12 1 -0.000215930 0.000184862 -0.000071371 13 1 0.000664761 0.003803500 -0.000345603 14 1 0.000270257 -0.004283725 -0.000393182 15 16 0.002543774 0.000591450 -0.004789491 16 8 -0.001181470 0.000117113 0.002337890 17 8 0.003278812 -0.000026616 0.000840231 18 1 -0.001012393 0.001160363 -0.003513293 19 1 -0.001316427 -0.000926471 -0.003566858 ------------------------------------------------------------------- Cartesian Forces: Max 0.013845328 RMS 0.004389226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008730898 RMS 0.001999214 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 --- -0.06339 0.00301 0.00438 0.00477 0.01141 Eigenvalues --- 0.01201 0.01317 0.01633 0.01799 0.02275 Eigenvalues --- 0.02463 0.02671 0.02753 0.02967 0.03064 Eigenvalues --- 0.03506 0.03595 0.03818 0.04726 0.05121 Eigenvalues --- 0.05373 0.05485 0.05653 0.06748 0.08985 Eigenvalues --- 0.10908 0.11040 0.11077 0.11305 0.11808 Eigenvalues --- 0.15054 0.15386 0.16201 0.23634 0.25644 Eigenvalues --- 0.25714 0.26183 0.26520 0.27027 0.27078 Eigenvalues --- 0.27783 0.28132 0.37785 0.39095 0.46460 Eigenvalues --- 0.49606 0.51287 0.52193 0.53426 0.54078 Eigenvalues --- 0.68288 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.59711 -0.57438 -0.21137 -0.20199 0.20122 D9 A31 A28 A22 A24 1 0.19142 0.17659 0.13613 0.12917 0.07531 RFO step: Lambda0=3.709978800D-04 Lambda=-1.00592402D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12028010 RMS(Int)= 0.00603528 Iteration 2 RMS(Cart)= 0.00773509 RMS(Int)= 0.00156591 Iteration 3 RMS(Cart)= 0.00002080 RMS(Int)= 0.00156584 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00156584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73861 0.00025 0.00000 0.04133 0.04012 2.77874 R2 2.78893 -0.00697 0.00000 -0.04940 -0.04956 2.73937 R3 2.59487 0.00212 0.00000 -0.00316 -0.00307 2.59180 R4 2.79050 -0.00715 0.00000 -0.04960 -0.04989 2.74060 R5 2.59198 0.00193 0.00000 0.00142 0.00059 2.59257 R6 2.53965 0.00871 0.00000 0.05399 0.05416 2.59381 R7 2.06167 -0.00018 0.00000 -0.00199 -0.00199 2.05968 R8 2.75579 -0.00672 0.00000 -0.04240 -0.04192 2.71387 R9 2.05865 -0.00006 0.00000 -0.00094 -0.00094 2.05771 R10 2.53993 0.00873 0.00000 0.05392 0.05424 2.59417 R11 2.05860 -0.00006 0.00000 -0.00085 -0.00085 2.05775 R12 2.06170 -0.00018 0.00000 -0.00194 -0.00194 2.05977 R13 2.04814 0.00020 0.00000 0.00256 0.00256 2.05071 R14 4.46374 -0.00331 0.00000 0.02276 0.02253 4.48627 R15 2.05988 -0.00053 0.00000 -0.00545 -0.00545 2.05443 R16 2.04480 0.00054 0.00000 0.00794 0.00794 2.05273 R17 4.54031 -0.00427 0.00000 -0.08144 -0.08032 4.45999 R18 2.05839 -0.00032 0.00000 -0.00114 -0.00114 2.05725 R19 2.70731 -0.00066 0.00000 0.00107 0.00107 2.70838 R20 2.68657 0.00057 0.00000 0.00430 0.00430 2.69087 A1 2.05124 0.00096 0.00000 0.00444 0.00463 2.05587 A2 2.16010 -0.00129 0.00000 -0.03964 -0.04304 2.11706 A3 2.06117 0.00026 0.00000 0.03507 0.03816 2.09933 A4 2.04946 0.00118 0.00000 0.00531 0.00628 2.05574 A5 2.16117 -0.00112 0.00000 -0.03488 -0.03907 2.12209 A6 2.06203 -0.00013 0.00000 0.02932 0.03235 2.09438 A7 2.13325 -0.00039 0.00000 -0.00595 -0.00680 2.12645 A8 2.03131 -0.00007 0.00000 0.02010 0.02046 2.05177 A9 2.11787 0.00046 0.00000 -0.01355 -0.01317 2.10470 A10 2.09843 -0.00070 0.00000 0.00173 0.00166 2.10009 A11 2.13219 0.00050 0.00000 -0.01742 -0.01738 2.11480 A12 2.05257 0.00021 0.00000 0.01568 0.01571 2.06827 A13 2.09824 -0.00068 0.00000 0.00186 0.00195 2.10019 A14 2.05273 0.00019 0.00000 0.01558 0.01553 2.06826 A15 2.13221 0.00049 0.00000 -0.01745 -0.01750 2.11472 A16 2.13276 -0.00036 0.00000 -0.00561 -0.00623 2.12654 A17 2.03184 -0.00006 0.00000 0.01935 0.01961 2.05144 A18 2.11779 0.00043 0.00000 -0.01316 -0.01291 2.10488 A19 2.21790 -0.00041 0.00000 -0.00755 -0.00767 2.21023 A20 1.68040 -0.00018 0.00000 -0.05527 -0.05982 1.62058 A21 2.06075 0.00010 0.00000 0.02040 0.02108 2.08183 A22 1.41082 -0.00004 0.00000 0.01905 0.01831 1.42912 A23 1.94883 0.00024 0.00000 -0.00574 -0.00605 1.94278 A24 1.95007 0.00036 0.00000 0.01909 0.02369 1.97375 A25 2.22588 -0.00042 0.00000 -0.01077 -0.01122 2.21466 A26 1.66444 0.00006 0.00000 -0.03297 -0.03855 1.62588 A27 2.06440 -0.00010 0.00000 0.00917 0.01084 2.07524 A28 1.39050 -0.00037 0.00000 0.02072 0.02204 1.41254 A29 1.94565 0.00047 0.00000 -0.00269 -0.00346 1.94219 A30 1.96513 0.00043 0.00000 0.02716 0.03022 1.99535 A31 1.34907 0.00058 0.00000 -0.02353 -0.02963 1.31944 A32 1.72566 -0.00018 0.00000 0.01455 0.01524 1.74090 A33 2.11118 -0.00002 0.00000 0.00653 0.00859 2.11977 A34 1.71956 -0.00033 0.00000 0.00867 0.00909 1.72864 A35 2.13094 0.00001 0.00000 0.00850 0.01087 2.14181 A36 2.21310 0.00008 0.00000 -0.01563 -0.01681 2.19628 D1 0.00439 0.00003 0.00000 0.00166 0.00222 0.00661 D2 -2.97865 0.00060 0.00000 0.00065 0.00231 -2.97634 D3 2.98617 -0.00048 0.00000 0.00420 0.00408 2.99024 D4 0.00313 0.00009 0.00000 0.00318 0.00417 0.00729 D5 -0.06187 0.00005 0.00000 0.01674 0.01595 -0.04592 D6 3.12201 -0.00021 0.00000 0.00148 0.00082 3.12283 D7 -3.05293 0.00068 0.00000 0.02121 0.02170 -3.03123 D8 0.13096 0.00041 0.00000 0.00595 0.00657 0.13753 D9 0.84151 -0.00117 0.00000 -0.13341 -0.13262 0.70889 D10 -0.61130 -0.00098 0.00000 -0.11581 -0.11102 -0.72233 D11 -2.68370 -0.00135 0.00000 -0.11043 -0.10789 -2.79159 D12 -2.46075 -0.00162 0.00000 -0.13352 -0.13381 -2.59456 D13 2.36963 -0.00144 0.00000 -0.11592 -0.11221 2.25741 D14 0.29723 -0.00180 0.00000 -0.11054 -0.10907 0.18815 D15 0.05527 -0.00007 0.00000 -0.01861 -0.01856 0.03670 D16 -3.12771 0.00020 0.00000 -0.00252 -0.00205 -3.12976 D17 3.04755 -0.00071 0.00000 -0.02354 -0.02528 3.02227 D18 -0.13543 -0.00044 0.00000 -0.00745 -0.00876 -0.14419 D19 -0.82061 0.00141 0.00000 0.12518 0.12510 -0.69550 D20 0.59458 0.00099 0.00000 0.12643 0.12410 0.71869 D21 2.67600 0.00150 0.00000 0.14089 0.13902 2.81502 D22 2.48060 0.00187 0.00000 0.12624 0.12758 2.60818 D23 -2.38739 0.00146 0.00000 0.12750 0.12658 -2.26081 D24 -0.30597 0.00197 0.00000 0.14196 0.14150 -0.16447 D25 -0.05939 0.00011 0.00000 0.01774 0.01729 -0.04210 D26 3.08511 0.00022 0.00000 0.02207 0.02199 3.10710 D27 3.12562 -0.00016 0.00000 0.00008 -0.00051 3.12511 D28 -0.01308 -0.00005 0.00000 0.00440 0.00419 -0.00889 D29 0.00056 0.00002 0.00000 0.00129 0.00151 0.00207 D30 -3.13829 0.00011 0.00000 0.00441 0.00478 -3.13351 D31 3.13938 -0.00008 0.00000 -0.00290 -0.00312 3.13626 D32 0.00053 0.00000 0.00000 0.00023 0.00015 0.00068 D33 0.06089 -0.00013 0.00000 -0.01873 -0.01830 0.04259 D34 -3.12505 0.00013 0.00000 -0.00195 -0.00193 -3.12699 D35 -3.08358 -0.00022 0.00000 -0.02195 -0.02161 -3.10518 D36 0.01367 0.00004 0.00000 -0.00517 -0.00524 0.00843 D37 0.64886 0.00189 0.00000 0.14533 0.14599 0.79485 D38 2.33852 0.00166 0.00000 0.14819 0.14799 2.48650 D39 -1.44542 0.00155 0.00000 0.14808 0.14926 -1.29616 D40 -1.56121 0.00228 0.00000 0.14607 0.14622 -1.41498 D41 0.12845 0.00206 0.00000 0.14892 0.14822 0.27667 D42 2.62770 0.00194 0.00000 0.14881 0.14949 2.77720 D43 2.80622 0.00205 0.00000 0.14582 0.14606 2.95228 D44 -1.78731 0.00182 0.00000 0.14868 0.14806 -1.63925 D45 0.71194 0.00171 0.00000 0.14857 0.14933 0.86128 D46 -0.64669 -0.00186 0.00000 -0.14431 -0.14422 -0.79091 D47 -2.34392 -0.00181 0.00000 -0.15464 -0.15432 -2.49823 D48 1.42604 -0.00154 0.00000 -0.14976 -0.15078 1.27526 D49 1.57371 -0.00229 0.00000 -0.15049 -0.15031 1.42340 D50 -0.12351 -0.00224 0.00000 -0.16082 -0.16041 -0.28392 D51 -2.63674 -0.00197 0.00000 -0.15594 -0.15687 -2.79361 D52 -2.80528 -0.00194 0.00000 -0.14691 -0.14616 -2.95144 D53 1.78068 -0.00189 0.00000 -0.15724 -0.15626 1.62442 D54 -0.73255 -0.00162 0.00000 -0.15236 -0.15272 -0.88527 Item Value Threshold Converged? Maximum Force 0.008731 0.000450 NO RMS Force 0.001999 0.000300 NO Maximum Displacement 0.619657 0.001800 NO RMS Displacement 0.122348 0.001200 NO Predicted change in Energy=-8.021905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779320 -0.736494 -0.392539 2 6 0 0.778493 0.733938 -0.386549 3 6 0 1.981737 1.408857 0.060619 4 6 0 3.107438 0.714562 0.427684 5 6 0 3.106081 -0.721556 0.426957 6 6 0 1.979741 -1.413566 0.056835 7 6 0 -0.368293 -1.448674 -0.630970 8 6 0 -0.368420 1.452818 -0.610141 9 1 0 1.973128 2.498674 0.074298 10 1 0 4.015439 1.233180 0.731425 11 1 0 4.012915 -1.242199 0.730797 12 1 0 1.969524 -2.503446 0.067689 13 1 0 -1.132921 -1.217711 -1.365565 14 1 0 -1.148060 1.228709 -1.332564 15 16 0 -1.688363 0.003849 0.704557 16 8 0 -2.890702 0.024651 -0.075213 17 8 0 -1.617208 -0.024423 2.126445 18 1 0 -0.404124 2.496094 -0.301184 19 1 0 -0.424809 -2.487357 -0.314981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470444 0.000000 3 C 2.500738 1.450265 0.000000 4 C 2.863296 2.467253 1.372584 0.000000 5 C 2.466903 2.863201 2.436598 1.436118 0.000000 6 C 1.449612 2.500272 2.822426 2.436834 1.372775 7 C 1.371519 2.477630 3.763830 4.228598 3.703941 8 C 2.481480 1.371930 2.444399 3.701850 4.227958 9 H 3.479860 2.180326 1.089936 2.143501 3.431884 10 H 3.951630 3.460770 2.148671 1.088893 2.177298 11 H 3.460312 3.951590 3.406306 2.177310 1.088916 12 H 2.179568 3.479302 3.912329 3.432204 2.143821 13 H 2.198867 2.901880 4.316706 4.993002 4.629087 14 H 2.908688 2.202578 3.430604 4.633799 4.999716 15 S 2.800212 2.794445 3.982252 4.856076 4.856950 16 O 3.761529 3.750069 5.067064 6.058595 6.063861 17 O 3.549039 3.553820 4.390254 5.074857 5.067910 18 H 3.443619 2.123927 2.646756 4.004520 4.817157 19 H 2.126374 3.439448 4.594891 4.824999 4.016929 6 7 8 9 10 6 C 0.000000 7 C 2.446951 0.000000 8 C 3.764953 2.901566 0.000000 9 H 3.912284 4.643404 2.654264 0.000000 10 H 3.406524 5.316537 4.589799 2.490848 0.000000 11 H 2.148811 4.592606 5.315762 4.311131 2.475381 12 H 1.089982 2.658206 4.645154 5.002126 4.311460 13 H 3.427863 1.085187 2.878689 5.052945 6.075347 14 H 4.323793 2.875526 1.086259 3.651559 5.560737 15 S 3.985423 2.374034 2.360125 4.475253 5.834838 16 O 5.080071 2.973567 2.947494 5.458936 7.057337 17 O 4.376191 3.345388 3.351211 4.844362 5.937539 18 H 4.593086 3.958691 1.088648 2.406724 4.711027 19 H 2.659537 1.087155 3.951617 5.546363 5.886695 11 12 13 14 15 11 H 0.000000 12 H 2.491165 0.000000 13 H 5.556525 3.651370 0.000000 14 H 6.082641 5.060536 2.446689 0.000000 15 S 5.835914 4.480208 2.467008 2.437637 0.000000 16 O 7.065019 5.480283 2.509634 2.463227 1.433212 17 O 5.926981 4.821689 3.721909 3.708798 1.423948 18 H 5.877930 5.546682 3.931463 1.795397 2.978602 19 H 4.726254 2.424774 1.793641 3.920168 2.973573 16 17 18 19 16 O 0.000000 17 O 2.543913 0.000000 18 H 3.513142 3.703777 0.000000 19 H 3.528215 3.667209 4.983513 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 0.690439 -0.733036 -0.570219 2 6 0 0.685976 0.737359 -0.558994 3 6 0 1.851989 1.412887 -0.022948 4 6 0 2.949482 0.719366 0.422614 5 6 0 2.951308 -0.716739 0.416602 6 6 0 1.856421 -1.409501 -0.037063 7 6 0 -0.435211 -1.446502 -0.894166 8 6 0 -0.443173 1.454884 -0.862920 9 1 0 1.840034 2.502626 -0.005996 10 1 0 3.831822 1.238570 0.793547 11 1 0 3.834741 -1.236790 0.783795 12 1 0 1.847814 -2.499432 -0.030919 13 1 0 -1.144818 -1.214238 -1.681657 14 1 0 -1.167647 1.232007 -1.641009 15 16 0 -1.852190 -0.001536 0.346916 16 8 0 -2.994597 0.019904 -0.518267 17 8 0 -1.884705 -0.035020 1.770098 18 1 0 -0.503553 2.496921 -0.553617 19 1 0 -0.512326 -2.486473 -0.586887 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0147904 0.6713379 0.6225676 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 335.5916917265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\Cheletropic TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.007452 -0.011348 -0.002749 Ang= 1.59 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) = 0.802636911095E-02 A.U. after 18 cycles NFock= 17 Conv=0.56D-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 0.000391044 0.012236528 -0.001887667 2 6 0.001083565 -0.011439116 -0.002332677 3 6 0.017406616 -0.007287064 0.006811845 4 6 -0.014621584 0.012019457 -0.004410235 5 6 -0.014727032 -0.012087011 -0.004600093 6 6 0.017551743 0.006990273 0.006979811 7 6 -0.003669058 -0.001197797 0.003045076 8 6 -0.002719104 0.001665251 0.002200293 9 1 0.000145459 -0.000280288 -0.000184045 10 1 -0.000211178 0.000021841 -0.000148937 11 1 -0.000232411 -0.000025147 -0.000133783 12 1 0.000131142 0.000282338 -0.000129106 13 1 0.001134404 0.002692742 0.000081342 14 1 0.001984128 -0.002047720 -0.000604203 15 16 -0.004907313 -0.000800054 -0.002622287 16 8 -0.000264627 -0.000180247 0.001351998 17 8 0.004473495 0.000153768 -0.000415616 18 1 -0.001847256 -0.000101102 -0.001308993 19 1 -0.001102032 -0.000616653 -0.001692724 ------------------------------------------------------------------- Cartesian Forces: Max 0.017551743 RMS 0.005895051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017834388 RMS 0.002758861 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 --- -0.06311 0.00126 0.00419 0.00451 0.01142 Eigenvalues --- 0.01201 0.01317 0.01668 0.01792 0.02275 Eigenvalues --- 0.02515 0.02674 0.02757 0.02968 0.03054 Eigenvalues --- 0.03493 0.03587 0.03735 0.04706 0.05113 Eigenvalues --- 0.05347 0.05464 0.05653 0.06740 0.09365 Eigenvalues --- 0.10689 0.10913 0.11089 0.11321 0.11556 Eigenvalues --- 0.15049 0.15401 0.16183 0.24414 0.25643 Eigenvalues --- 0.25711 0.26174 0.26559 0.27039 0.27063 Eigenvalues --- 0.27802 0.28133 0.37192 0.39091 0.46393 Eigenvalues --- 0.49606 0.51287 0.52120 0.53430 0.54085 Eigenvalues --- 0.68486 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.59598 -0.57071 -0.21215 -0.20477 0.20334 D9 A31 A28 A22 A24 1 0.19566 0.17457 0.13107 0.12353 0.07737 RFO step: Lambda0=8.847902610D-07 Lambda=-8.40685374D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11369633 RMS(Int)= 0.00649125 Iteration 2 RMS(Cart)= 0.00755916 RMS(Int)= 0.00099494 Iteration 3 RMS(Cart)= 0.00002538 RMS(Int)= 0.00099471 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77874 -0.00948 0.00000 -0.06818 -0.06935 2.70939 R2 2.73937 0.00345 0.00000 0.04709 0.04683 2.78620 R3 2.59180 0.00361 0.00000 0.01914 0.01831 2.61011 R4 2.74060 0.00329 0.00000 0.04533 0.04519 2.78579 R5 2.59257 0.00359 0.00000 0.01404 0.01412 2.60669 R6 2.59381 -0.01761 0.00000 -0.07843 -0.07816 2.51565 R7 2.05968 -0.00028 0.00000 0.00041 0.00041 2.06009 R8 2.71387 0.00366 0.00000 0.05362 0.05404 2.76791 R9 2.05771 -0.00021 0.00000 0.00238 0.00238 2.06009 R10 2.59417 -0.01783 0.00000 -0.07892 -0.07876 2.51541 R11 2.05775 -0.00022 0.00000 0.00230 0.00230 2.06005 R12 2.05977 -0.00028 0.00000 0.00033 0.00033 2.06010 R13 2.05071 -0.00028 0.00000 0.00388 0.00388 2.05458 R14 4.48627 -0.00231 0.00000 -0.10446 -0.10339 4.38289 R15 2.05443 0.00015 0.00000 -0.00263 -0.00263 2.05179 R16 2.05273 -0.00060 0.00000 -0.00032 -0.00032 2.05241 R17 4.45999 -0.00075 0.00000 -0.02429 -0.02446 4.43554 R18 2.05725 -0.00041 0.00000 -0.00810 -0.00810 2.04914 R19 2.70838 -0.00052 0.00000 -0.00235 -0.00235 2.70603 R20 2.69087 -0.00019 0.00000 0.00248 0.00248 2.69335 A1 2.05587 -0.00071 0.00000 0.00561 0.00616 2.06203 A2 2.11706 0.00030 0.00000 -0.01689 -0.01975 2.09731 A3 2.09933 0.00036 0.00000 0.01125 0.01345 2.11278 A4 2.05574 -0.00090 0.00000 0.00603 0.00595 2.06169 A5 2.12209 -0.00037 0.00000 -0.02801 -0.03010 2.09200 A6 2.09438 0.00122 0.00000 0.02217 0.02426 2.11865 A7 2.12645 -0.00007 0.00000 -0.01160 -0.01199 2.11446 A8 2.05177 0.00011 0.00000 -0.01732 -0.01714 2.03463 A9 2.10470 -0.00004 0.00000 0.02910 0.02928 2.13398 A10 2.10009 0.00092 0.00000 0.00650 0.00668 2.10676 A11 2.11480 -0.00060 0.00000 0.01928 0.01919 2.13399 A12 2.06827 -0.00032 0.00000 -0.02576 -0.02585 2.04242 A13 2.10019 0.00088 0.00000 0.00642 0.00648 2.10667 A14 2.06826 -0.00029 0.00000 -0.02579 -0.02582 2.04244 A15 2.11472 -0.00059 0.00000 0.01937 0.01934 2.13406 A16 2.12654 -0.00012 0.00000 -0.01165 -0.01226 2.11427 A17 2.05144 0.00014 0.00000 -0.01647 -0.01621 2.03524 A18 2.10488 -0.00002 0.00000 0.02844 0.02871 2.13360 A19 2.21023 -0.00080 0.00000 -0.03878 -0.03893 2.17130 A20 1.62058 0.00064 0.00000 -0.04751 -0.05045 1.57014 A21 2.08183 0.00027 0.00000 0.02558 0.02677 2.10861 A22 1.42912 -0.00053 0.00000 0.03874 0.03883 1.46795 A23 1.94278 0.00046 0.00000 0.00721 0.00632 1.94910 A24 1.97375 -0.00018 0.00000 0.02191 0.02368 1.99743 A25 2.21466 -0.00091 0.00000 -0.03846 -0.03771 2.17696 A26 1.62588 0.00051 0.00000 -0.06087 -0.06365 1.56223 A27 2.07524 0.00057 0.00000 0.03690 0.03679 2.11203 A28 1.41254 0.00010 0.00000 0.05720 0.05633 1.46886 A29 1.94219 0.00023 0.00000 0.00153 0.00135 1.94354 A30 1.99535 -0.00070 0.00000 -0.00271 0.00064 1.99600 A31 1.31944 -0.00113 0.00000 -0.02011 -0.02456 1.29488 A32 1.74090 0.00050 0.00000 0.05144 0.05187 1.79276 A33 2.11977 -0.00053 0.00000 -0.03667 -0.03753 2.08224 A34 1.72864 0.00089 0.00000 0.06314 0.06405 1.79270 A35 2.14181 -0.00101 0.00000 -0.05463 -0.05536 2.08645 A36 2.19628 0.00072 0.00000 0.00170 0.00217 2.19845 D1 0.00661 -0.00015 0.00000 -0.00641 -0.00677 -0.00016 D2 -2.97634 0.00008 0.00000 -0.00989 -0.00988 -2.98622 D3 2.99024 -0.00048 0.00000 -0.00552 -0.00642 2.98382 D4 0.00729 -0.00026 0.00000 -0.00900 -0.00953 -0.00224 D5 -0.04592 0.00012 0.00000 0.02226 0.02223 -0.02370 D6 3.12283 0.00006 0.00000 0.00836 0.00834 3.13117 D7 -3.03123 0.00046 0.00000 0.02402 0.02501 -3.00622 D8 0.13753 0.00040 0.00000 0.01013 0.01113 0.14865 D9 0.70889 -0.00040 0.00000 -0.07219 -0.07200 0.63688 D10 -0.72233 -0.00026 0.00000 -0.08727 -0.08637 -0.80870 D11 -2.79159 -0.00057 0.00000 -0.09124 -0.09020 -2.88179 D12 -2.59456 -0.00084 0.00000 -0.07186 -0.07241 -2.66697 D13 2.25741 -0.00070 0.00000 -0.08694 -0.08678 2.17063 D14 0.18815 -0.00101 0.00000 -0.09091 -0.09061 0.09754 D15 0.03670 0.00006 0.00000 -0.01349 -0.01297 0.02373 D16 -3.12976 0.00000 0.00000 -0.00451 -0.00429 -3.13404 D17 3.02227 -0.00031 0.00000 -0.01478 -0.01498 3.00729 D18 -0.14419 -0.00036 0.00000 -0.00581 -0.00629 -0.15048 D19 -0.69550 -0.00030 0.00000 0.05456 0.05394 -0.64156 D20 0.71869 0.00026 0.00000 0.08286 0.08042 0.79911 D21 2.81502 -0.00001 0.00000 0.05297 0.05116 2.86619 D22 2.60818 0.00012 0.00000 0.05257 0.05258 2.66076 D23 -2.26081 0.00069 0.00000 0.08088 0.07906 -2.18176 D24 -0.16447 0.00041 0.00000 0.05099 0.04980 -0.11468 D25 -0.04210 0.00000 0.00000 0.01829 0.01805 -0.02405 D26 3.10710 -0.00008 0.00000 0.01540 0.01525 3.12235 D27 3.12511 0.00005 0.00000 0.00972 0.00955 3.13466 D28 -0.00889 -0.00002 0.00000 0.00683 0.00676 -0.00213 D29 0.00207 -0.00006 0.00000 -0.00238 -0.00249 -0.00043 D30 -3.13351 -0.00005 0.00000 -0.00234 -0.00213 -3.13564 D31 3.13626 0.00001 0.00000 0.00062 0.00034 3.13660 D32 0.00068 0.00002 0.00000 0.00066 0.00070 0.00138 D33 0.04259 0.00001 0.00000 -0.01828 -0.01800 0.02459 D34 -3.12699 0.00008 0.00000 -0.00468 -0.00405 -3.13104 D35 -3.10518 0.00000 0.00000 -0.01848 -0.01854 -3.12372 D36 0.00843 0.00007 0.00000 -0.00488 -0.00459 0.00384 D37 0.79485 -0.00028 0.00000 0.10103 0.10081 0.89566 D38 2.48650 0.00037 0.00000 0.15174 0.15138 2.63788 D39 -1.29616 0.00157 0.00000 0.17835 0.17789 -1.11827 D40 -1.41498 0.00060 0.00000 0.13525 0.13562 -1.27937 D41 0.27667 0.00125 0.00000 0.18596 0.18618 0.46285 D42 2.77720 0.00245 0.00000 0.21258 0.21269 2.98989 D43 2.95228 0.00031 0.00000 0.11181 0.11145 3.06374 D44 -1.63925 0.00096 0.00000 0.16252 0.16202 -1.47723 D45 0.86128 0.00216 0.00000 0.18913 0.18852 1.04980 D46 -0.79091 -0.00003 0.00000 -0.10757 -0.10824 -0.89915 D47 -2.49823 -0.00020 0.00000 -0.14356 -0.14323 -2.64146 D48 1.27526 -0.00139 0.00000 -0.16610 -0.16551 1.10975 D49 1.42340 -0.00104 0.00000 -0.13984 -0.14088 1.28252 D50 -0.28392 -0.00121 0.00000 -0.17583 -0.17587 -0.45979 D51 -2.79361 -0.00240 0.00000 -0.19838 -0.19816 -2.99177 D52 -2.95144 -0.00074 0.00000 -0.11393 -0.11494 -3.06638 D53 1.62442 -0.00091 0.00000 -0.14992 -0.14993 1.47449 D54 -0.88527 -0.00210 0.00000 -0.17247 -0.17221 -1.05748 Item Value Threshold Converged? Maximum Force 0.017834 0.000450 NO RMS Force 0.002759 0.000300 NO Maximum Displacement 0.714189 0.001800 NO RMS Displacement 0.116013 0.001200 NO Predicted change in Energy=-6.682024D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768851 -0.710179 -0.422171 2 6 0 0.775040 0.723551 -0.419700 3 6 0 1.979535 1.412449 0.078103 4 6 0 3.044363 0.727284 0.489014 5 6 0 3.038133 -0.737416 0.486134 6 6 0 1.967386 -1.411703 0.073022 7 6 0 -0.395687 -1.398768 -0.700441 8 6 0 -0.384960 1.415882 -0.698684 9 1 0 1.954179 2.502304 0.075520 10 1 0 3.950814 1.218029 0.843907 11 1 0 3.939852 -1.237259 0.840320 12 1 0 1.931836 -2.501275 0.069389 13 1 0 -1.139706 -1.079533 -1.426123 14 1 0 -1.129036 1.108280 -1.427604 15 16 0 -1.560467 -0.010983 0.747523 16 8 0 -2.879200 -0.008648 0.189423 17 8 0 -1.239276 -0.024335 2.136055 18 1 0 -0.477677 2.469652 -0.460337 19 1 0 -0.483065 -2.457427 -0.475752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433746 0.000000 3 C 2.494310 1.474177 0.000000 4 C 2.841569 2.444505 1.331224 0.000000 5 C 2.444463 2.841927 2.430852 1.464717 0.000000 6 C 1.474394 2.494749 2.824183 2.430678 1.331098 7 C 1.381209 2.440012 3.761749 4.215312 3.692759 8 C 2.434723 1.379403 2.488825 3.693921 4.214030 9 H 3.460166 2.190793 1.090153 2.123718 3.440836 10 H 3.930118 3.453513 2.123722 1.090152 2.187409 11 H 3.453541 3.930453 3.383012 2.187406 1.090132 12 H 2.191390 3.460764 3.914024 3.440551 2.123385 13 H 2.187906 2.816070 4.266420 4.943559 4.607397 14 H 2.814189 2.188467 3.467403 4.608236 4.943104 15 S 2.698663 2.712295 3.873744 4.670795 4.662955 16 O 3.764900 3.776323 5.063518 5.976618 5.969420 17 O 3.323775 3.338965 4.081698 4.650510 4.639715 18 H 3.415643 2.149376 2.728642 4.042509 4.852011 19 H 2.150126 3.421198 4.620292 4.849321 4.035157 6 7 8 9 10 6 C 0.000000 7 C 2.486469 0.000000 8 C 3.758231 2.814671 0.000000 9 H 3.914030 4.619779 2.692819 0.000000 10 H 3.382860 5.303274 4.606264 2.495262 0.000000 11 H 2.123629 4.604013 5.302046 4.302575 2.455316 12 H 1.090158 2.688034 4.615366 5.003633 4.302252 13 H 3.465803 1.087239 2.706641 4.965543 6.028700 14 H 4.264976 2.711430 1.086090 3.702553 5.565670 15 S 3.855219 2.319323 2.347184 4.372749 5.647475 16 O 5.046931 2.981967 3.006535 5.447881 6.970092 17 O 4.057533 3.262885 3.292389 4.563755 5.490915 18 H 4.618194 3.876732 1.084360 2.490407 4.783214 19 H 2.720184 1.085762 3.880960 5.553647 5.908448 11 12 13 14 15 11 H 0.000000 12 H 2.494834 0.000000 13 H 5.564490 3.700308 0.000000 14 H 6.028155 4.963750 2.187839 0.000000 15 S 5.636122 4.342534 2.458370 2.483960 0.000000 16 O 6.959355 5.419748 2.604348 2.631612 1.431970 17 O 5.474805 4.523527 3.716514 3.740940 1.425259 18 H 5.911638 5.549457 3.737344 1.792542 2.963935 19 H 4.773159 2.476055 1.798048 3.746674 2.939777 16 17 18 19 16 O 0.000000 17 O 2.545383 0.000000 18 H 3.511620 3.679845 0.000000 19 H 3.490049 3.648743 4.927106 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 0.636157 -0.700284 -0.638694 2 6 0 0.647526 0.733229 -0.615480 3 6 0 1.817446 1.409470 -0.026255 4 6 0 2.848873 0.713658 0.447204 5 6 0 2.837374 -0.750816 0.423139 6 6 0 1.795107 -1.414252 -0.072192 7 6 0 -0.509019 -1.379451 -1.006174 8 6 0 -0.487905 1.434822 -0.963785 9 1 0 1.796406 2.499363 -0.015127 10 1 0 3.730558 1.195155 0.870553 11 1 0 3.710681 -1.259768 0.831416 12 1 0 1.755815 -2.503488 -0.093707 13 1 0 -1.200090 -1.046671 -1.776737 14 1 0 -1.181156 1.140877 -1.746467 15 16 0 -1.765558 -0.006433 0.377731 16 8 0 -3.042703 0.009860 -0.269705 17 8 0 -1.540815 -0.040574 1.784745 18 1 0 -0.592873 2.485606 -0.717469 19 1 0 -0.615626 -2.440704 -0.803059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9933255 0.7075423 0.6627243 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 338.2261979722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\Cheletropic TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.005278 -0.015637 0.001669 Ang= -1.90 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) = 0.691165977992E-02 A.U. after 18 cycles NFock= 17 Conv=0.64D-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 0.008400650 -0.018871141 -0.001149432 2 6 0.007708822 0.017164213 -0.000790582 3 6 -0.028999615 0.009698483 -0.010745234 4 6 0.021534765 -0.020464906 0.008313976 5 6 0.021837171 0.020383555 0.008647778 6 6 -0.029201926 -0.009232840 -0.010870925 7 6 0.001488770 0.001378777 0.005718797 8 6 0.000562322 -0.000703399 0.006060418 9 1 -0.000371574 0.000240459 -0.000140771 10 1 0.000416517 -0.000189237 0.000099539 11 1 0.000444957 0.000188087 0.000073590 12 1 -0.000342561 -0.000233898 -0.000263230 13 1 0.000864533 -0.000405259 -0.001025856 14 1 0.000478862 -0.000513679 -0.000389070 15 16 -0.009195281 0.000789695 -0.003877676 16 8 0.000724681 0.000045838 0.000909290 17 8 0.003751599 -0.000020611 -0.000748366 18 1 0.000131384 0.000015751 0.000099830 19 1 -0.000234076 0.000730112 0.000077923 ------------------------------------------------------------------- Cartesian Forces: Max 0.029201926 RMS 0.009368547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027175780 RMS 0.004197427 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 --- -0.06291 -0.00354 0.00412 0.00449 0.01142 Eigenvalues --- 0.01200 0.01316 0.01679 0.01786 0.02273 Eigenvalues --- 0.02594 0.02692 0.02748 0.02972 0.03040 Eigenvalues --- 0.03479 0.03566 0.03710 0.04689 0.05105 Eigenvalues --- 0.05356 0.05461 0.05674 0.06736 0.10041 Eigenvalues --- 0.10407 0.10912 0.11254 0.11376 0.11490 Eigenvalues --- 0.15041 0.15417 0.16174 0.25641 0.25703 Eigenvalues --- 0.25825 0.26164 0.26788 0.27007 0.27306 Eigenvalues --- 0.27937 0.28133 0.36718 0.39084 0.46633 Eigenvalues --- 0.49607 0.51287 0.52063 0.53437 0.54092 Eigenvalues --- 0.69063 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 0.59377 0.57528 0.20795 0.20332 -0.19842 D9 A31 A28 A22 A24 1 -0.19311 -0.17209 -0.13033 -0.12161 -0.08154 RFO step: Lambda0=1.622137807D-04 Lambda=-1.11385060D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.668 Iteration 1 RMS(Cart)= 0.07543232 RMS(Int)= 0.00539716 Iteration 2 RMS(Cart)= 0.00505800 RMS(Int)= 0.00145730 Iteration 3 RMS(Cart)= 0.00002280 RMS(Int)= 0.00145711 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00145711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70939 0.01260 0.00000 0.06944 0.06867 2.77806 R2 2.78620 -0.00841 0.00000 -0.06259 -0.06270 2.72350 R3 2.61011 -0.00137 0.00000 -0.00214 -0.00236 2.60775 R4 2.78579 -0.00832 0.00000 -0.06199 -0.06208 2.72371 R5 2.60669 -0.00091 0.00000 -0.00130 -0.00159 2.60510 R6 2.51565 0.02690 0.00000 0.07813 0.07825 2.59390 R7 2.06009 0.00025 0.00000 -0.00212 -0.00212 2.05797 R8 2.76791 -0.00760 0.00000 -0.05513 -0.05491 2.71300 R9 2.06009 0.00029 0.00000 -0.00166 -0.00166 2.05843 R10 2.51541 0.02718 0.00000 0.07846 0.07855 2.59396 R11 2.06005 0.00031 0.00000 -0.00169 -0.00169 2.05836 R12 2.06010 0.00025 0.00000 -0.00226 -0.00226 2.05784 R13 2.05458 -0.00003 0.00000 0.00569 0.00569 2.06027 R14 4.38289 0.00109 0.00000 -0.00215 -0.00151 4.38138 R15 2.05179 -0.00068 0.00000 -0.00499 -0.00499 2.04680 R16 2.05241 0.00008 0.00000 0.00224 0.00224 2.05465 R17 4.43554 -0.00025 0.00000 0.07089 0.07091 4.50645 R18 2.04914 0.00003 0.00000 -0.00595 -0.00595 2.04319 R19 2.70603 -0.00102 0.00000 -0.00954 -0.00954 2.69649 R20 2.69335 0.00012 0.00000 0.00018 0.00018 2.69353 A1 2.06203 0.00163 0.00000 0.00297 0.00332 2.06535 A2 2.09731 -0.00180 0.00000 -0.03666 -0.03807 2.05924 A3 2.11278 -0.00001 0.00000 0.03041 0.03130 2.14408 A4 2.06169 0.00173 0.00000 0.00204 0.00229 2.06398 A5 2.09200 -0.00092 0.00000 -0.03075 -0.03235 2.05965 A6 2.11865 -0.00098 0.00000 0.02565 0.02689 2.14554 A7 2.11446 -0.00005 0.00000 -0.00181 -0.00211 2.11235 A8 2.03463 -0.00038 0.00000 0.01879 0.01893 2.05356 A9 2.13398 0.00044 0.00000 -0.01692 -0.01677 2.11721 A10 2.10676 -0.00163 0.00000 -0.00036 -0.00035 2.10642 A11 2.13399 0.00119 0.00000 -0.01763 -0.01764 2.11635 A12 2.04242 0.00044 0.00000 0.01799 0.01798 2.06040 A13 2.10667 -0.00163 0.00000 -0.00048 -0.00049 2.10618 A14 2.04244 0.00043 0.00000 0.01811 0.01811 2.06055 A15 2.13406 0.00120 0.00000 -0.01764 -0.01764 2.11642 A16 2.11427 -0.00006 0.00000 -0.00211 -0.00245 2.11183 A17 2.03524 -0.00039 0.00000 0.01916 0.01932 2.05456 A18 2.13360 0.00045 0.00000 -0.01699 -0.01682 2.11677 A19 2.17130 0.00011 0.00000 -0.02802 -0.02868 2.14262 A20 1.57014 0.00285 0.00000 0.02441 0.02482 1.59495 A21 2.10861 -0.00091 0.00000 0.02073 0.02098 2.12958 A22 1.46795 -0.00164 0.00000 0.01037 0.01177 1.47972 A23 1.94910 0.00034 0.00000 -0.00461 -0.00485 1.94425 A24 1.99743 -0.00011 0.00000 -0.01223 -0.01372 1.98372 A25 2.17696 -0.00026 0.00000 -0.03322 -0.03364 2.14332 A26 1.56223 0.00276 0.00000 0.00739 0.00808 1.57031 A27 2.11203 -0.00077 0.00000 0.02716 0.02761 2.13964 A28 1.46886 -0.00211 0.00000 0.00212 0.00249 1.47136 A29 1.94354 0.00068 0.00000 0.00706 0.00704 1.95057 A30 1.99600 0.00003 0.00000 -0.02485 -0.02556 1.97044 A31 1.29488 0.00137 0.00000 -0.03595 -0.03823 1.25665 A32 1.79276 0.00133 0.00000 0.09759 0.09786 1.89063 A33 2.08224 -0.00262 0.00000 -0.09185 -0.09897 1.98327 A34 1.79270 0.00106 0.00000 0.10763 0.10773 1.90042 A35 2.08645 -0.00235 0.00000 -0.10358 -0.10988 1.97657 A36 2.19845 0.00137 0.00000 0.01942 0.02370 2.22215 D1 -0.00016 0.00011 0.00000 -0.00305 -0.00328 -0.00345 D2 -2.98622 0.00139 0.00000 0.01627 0.01499 -2.97124 D3 2.98382 -0.00111 0.00000 -0.02332 -0.02264 2.96118 D4 -0.00224 0.00017 0.00000 -0.00400 -0.00437 -0.00661 D5 -0.02370 -0.00049 0.00000 0.00842 0.00855 -0.01515 D6 3.13117 -0.00039 0.00000 0.00327 0.00322 3.13439 D7 -3.00622 0.00091 0.00000 0.03524 0.03559 -2.97063 D8 0.14865 0.00101 0.00000 0.03009 0.03026 0.17891 D9 0.63688 0.00241 0.00000 -0.00341 -0.00422 0.63266 D10 -0.80870 0.00244 0.00000 -0.03530 -0.03666 -0.84536 D11 -2.88179 0.00093 0.00000 -0.04388 -0.04475 -2.92654 D12 -2.66697 0.00130 0.00000 -0.02703 -0.02746 -2.69443 D13 2.17063 0.00133 0.00000 -0.05892 -0.05989 2.11074 D14 0.09754 -0.00018 0.00000 -0.06750 -0.06799 0.02955 D15 0.02373 0.00035 0.00000 -0.00394 -0.00380 0.01993 D16 -3.13404 0.00036 0.00000 -0.00002 0.00005 -3.13399 D17 3.00729 -0.00094 0.00000 -0.02888 -0.02869 2.97861 D18 -0.15048 -0.00093 0.00000 -0.02497 -0.02484 -0.17532 D19 -0.64156 -0.00168 0.00000 0.01136 0.01179 -0.62977 D20 0.79911 -0.00230 0.00000 0.02242 0.02321 0.82232 D21 2.86619 -0.00063 0.00000 0.00597 0.00661 2.87280 D22 2.66076 -0.00060 0.00000 0.03369 0.03355 2.69431 D23 -2.18176 -0.00121 0.00000 0.04475 0.04497 -2.13678 D24 -0.11468 0.00046 0.00000 0.02830 0.02838 -0.08630 D25 -0.02405 -0.00040 0.00000 0.00595 0.00592 -0.01812 D26 3.12235 -0.00015 0.00000 0.00791 0.00781 3.13016 D27 3.13466 -0.00040 0.00000 0.00146 0.00159 3.13625 D28 -0.00213 -0.00015 0.00000 0.00342 0.00348 0.00135 D29 -0.00043 0.00005 0.00000 -0.00049 -0.00059 -0.00102 D30 -3.13564 0.00020 0.00000 0.00175 0.00174 -3.13390 D31 3.13660 -0.00018 0.00000 -0.00245 -0.00251 3.13409 D32 0.00138 -0.00003 0.00000 -0.00020 -0.00018 0.00120 D33 0.02459 0.00038 0.00000 -0.00681 -0.00680 0.01779 D34 -3.13104 0.00027 0.00000 -0.00108 -0.00100 -3.13204 D35 -3.12372 0.00022 0.00000 -0.00904 -0.00907 -3.13279 D36 0.00384 0.00011 0.00000 -0.00331 -0.00327 0.00057 D37 0.89566 -0.00097 0.00000 0.04281 0.04445 0.94011 D38 2.63788 0.00006 0.00000 0.12563 0.12666 2.76454 D39 -1.11827 0.00093 0.00000 0.17487 0.17148 -0.94679 D40 -1.27937 -0.00084 0.00000 0.07486 0.07662 -1.20275 D41 0.46285 0.00019 0.00000 0.15769 0.15882 0.62168 D42 2.98989 0.00107 0.00000 0.20693 0.20364 -3.08965 D43 3.06374 -0.00048 0.00000 0.07609 0.07769 3.14142 D44 -1.47723 0.00056 0.00000 0.15892 0.15989 -1.31734 D45 1.04980 0.00143 0.00000 0.20816 0.20471 1.25452 D46 -0.89915 0.00149 0.00000 -0.04176 -0.04318 -0.94233 D47 -2.64146 0.00010 0.00000 -0.11150 -0.11222 -2.75368 D48 1.10975 -0.00074 0.00000 -0.16028 -0.15642 0.95332 D49 1.28252 0.00104 0.00000 -0.07640 -0.07827 1.20425 D50 -0.45979 -0.00034 0.00000 -0.14615 -0.14731 -0.60710 D51 -2.99177 -0.00118 0.00000 -0.19493 -0.19152 3.09990 D52 -3.06638 0.00086 0.00000 -0.06926 -0.07104 -3.13742 D53 1.47449 -0.00053 0.00000 -0.13900 -0.14009 1.33441 D54 -1.05748 -0.00137 0.00000 -0.18778 -0.18429 -1.24177 Item Value Threshold Converged? Maximum Force 0.027176 0.000450 NO RMS Force 0.004197 0.000300 NO Maximum Displacement 0.443465 0.001800 NO RMS Displacement 0.076342 0.001200 NO Predicted change in Energy=-7.676052D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783009 -0.725808 -0.445321 2 6 0 0.792920 0.744240 -0.447963 3 6 0 1.956326 1.419710 0.069377 4 6 0 3.038210 0.712356 0.531216 5 6 0 3.029284 -0.723275 0.531041 6 6 0 1.938037 -1.416739 0.070061 7 6 0 -0.404899 -1.365883 -0.734246 8 6 0 -0.382857 1.399035 -0.746661 9 1 0 1.950331 2.508724 0.069483 10 1 0 3.923562 1.219072 0.913194 11 1 0 3.907703 -1.241185 0.913912 12 1 0 1.917152 -2.505497 0.073604 13 1 0 -1.116316 -0.986349 -1.468059 14 1 0 -1.094383 1.027052 -1.479822 15 16 0 -1.557620 -0.023682 0.764182 16 8 0 -2.939068 -0.036438 0.407052 17 8 0 -1.004604 -0.028317 2.077874 18 1 0 -0.533589 2.449325 -0.538845 19 1 0 -0.542284 -2.426436 -0.562480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470084 0.000000 3 C 2.498967 1.441324 0.000000 4 C 2.847433 2.449722 1.372632 0.000000 5 C 2.449294 2.848399 2.440647 1.435659 0.000000 6 C 1.441213 2.499895 2.836509 2.440510 1.372667 7 C 1.379963 2.443225 3.739081 4.216096 3.715845 8 C 2.442337 1.378560 2.477524 3.715939 4.216566 9 H 3.477047 2.172729 1.089030 2.150260 3.438458 10 H 3.935885 3.446612 2.149953 1.089273 2.172208 11 H 3.446279 3.936812 3.406093 2.172278 1.089239 12 H 2.173214 3.478034 3.925405 3.438133 2.149977 13 H 2.172858 2.771411 4.194516 4.913531 4.609947 14 H 2.768991 2.169476 3.443984 4.606695 4.910382 15 S 2.726613 2.753913 3.861858 4.660223 4.645801 16 O 3.880158 3.907460 5.118523 6.025277 6.009022 17 O 3.169948 3.194964 3.859787 4.391480 4.375833 18 H 3.438553 2.162221 2.762195 4.113374 4.889184 19 H 2.159228 3.442248 4.629810 4.885502 4.105197 6 7 8 9 10 6 C 0.000000 7 C 2.477669 0.000000 8 C 3.739274 2.765034 0.000000 9 H 3.925482 4.604961 2.709477 0.000000 10 H 3.405977 5.303925 4.618739 2.503736 0.000000 11 H 2.149997 4.618496 5.304448 4.313488 2.460307 12 H 1.088964 2.709845 4.605241 5.014332 4.313120 13 H 3.446755 1.090249 2.597775 4.897335 5.994549 14 H 4.191638 2.599502 1.087275 3.723705 5.562659 15 S 3.826490 2.318524 2.384709 4.381941 5.622277 16 O 5.079858 3.080909 3.150532 5.522502 6.994868 17 O 3.823372 3.171238 3.225198 4.381993 5.215294 18 H 4.628840 3.822376 1.081211 2.558017 4.846457 19 H 2.751652 1.083121 3.833219 5.564918 5.950725 11 12 13 14 15 11 H 0.000000 12 H 2.503377 0.000000 13 H 5.565923 3.726455 0.000000 14 H 5.991304 4.895037 2.013555 0.000000 15 S 5.601293 4.325545 2.470704 2.520750 0.000000 16 O 6.970409 5.458051 2.782229 2.845025 1.426922 17 O 5.191977 4.323214 3.674772 3.712017 1.425355 18 H 5.954448 5.561609 3.606503 1.795212 2.976958 19 H 4.836005 2.541590 1.795393 3.615648 2.926459 16 17 18 19 16 O 0.000000 17 O 2.556142 0.000000 18 H 3.586093 3.634252 0.000000 19 H 3.520889 3.596691 4.875826 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 0.636741 -0.704342 -0.685766 2 6 0 0.660354 0.764922 -0.642742 3 6 0 1.791574 1.411444 -0.026489 4 6 0 2.832547 0.678427 0.486522 5 6 0 2.810427 -0.756365 0.441809 6 6 0 1.747148 -1.423371 -0.113849 7 6 0 -0.534314 -1.322038 -1.074841 8 6 0 -0.485996 1.441590 -1.001112 9 1 0 1.795620 2.499966 0.006526 10 1 0 3.694144 1.163468 0.943580 11 1 0 3.655606 -1.295375 0.867932 12 1 0 1.716038 -2.511443 -0.145060 13 1 0 -1.190017 -0.912728 -1.843711 14 1 0 -1.148777 1.099749 -1.792333 15 16 0 -1.775005 -0.012296 0.381460 16 8 0 -3.128661 0.001231 -0.069693 17 8 0 -1.313774 -0.062444 1.729194 18 1 0 -0.640989 2.486834 -0.772072 19 1 0 -0.692960 -2.385633 -0.945422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9960576 0.7133824 0.6704079 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 338.5961988825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\Cheletropic TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.008342 -0.008491 0.001555 Ang= -1.38 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) = 0.553687958836E-02 A.U. after 18 cycles NFock= 17 Conv=0.75D-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 -0.003193273 0.009545471 -0.002992317 2 6 -0.005256245 -0.009310105 -0.002200863 3 6 0.015704437 -0.005128449 0.006900814 4 6 -0.011442982 0.011365694 -0.004965209 5 6 -0.011548763 -0.011095557 -0.004716472 6 6 0.015358136 0.005185188 0.006608334 7 6 -0.001535464 -0.000569547 0.000623890 8 6 -0.001705784 -0.001305236 0.003061700 9 1 0.000579723 -0.000058844 0.000248198 10 1 -0.000359197 0.000479259 -0.000312191 11 1 -0.000340463 -0.000473366 -0.000350820 12 1 0.000599450 0.000038907 0.000107992 13 1 0.000464463 -0.001645774 -0.000193077 14 1 -0.000570414 0.000992838 0.000494838 15 16 0.000218493 0.001491150 -0.004345348 16 8 0.000860223 -0.000016386 -0.000504447 17 8 0.000360725 -0.000153101 0.000110559 18 1 0.001375596 0.000283176 0.000667000 19 1 0.000431338 0.000374682 0.001757417 ------------------------------------------------------------------- Cartesian Forces: Max 0.015704437 RMS 0.005080608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014978267 RMS 0.002344133 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 --- -0.06284 0.00028 0.00427 0.00534 0.01142 Eigenvalues --- 0.01200 0.01315 0.01678 0.01777 0.02275 Eigenvalues --- 0.02580 0.02687 0.02754 0.02971 0.03048 Eigenvalues --- 0.03483 0.03562 0.03651 0.04716 0.05088 Eigenvalues --- 0.05416 0.05468 0.05659 0.06730 0.10130 Eigenvalues --- 0.10351 0.10911 0.11341 0.11458 0.11584 Eigenvalues --- 0.15011 0.15422 0.16075 0.25643 0.25706 Eigenvalues --- 0.26159 0.26214 0.26927 0.26990 0.27648 Eigenvalues --- 0.28134 0.29184 0.36551 0.39107 0.47351 Eigenvalues --- 0.49607 0.51287 0.52018 0.53435 0.54089 Eigenvalues --- 0.69868 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.59278 -0.57727 -0.20857 -0.20442 0.19883 D9 A31 A28 A22 A24 1 0.19367 0.16749 0.13083 0.12129 0.08223 RFO step: Lambda0=4.279099748D-05 Lambda=-2.89996324D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04126647 RMS(Int)= 0.00081015 Iteration 2 RMS(Cart)= 0.00084169 RMS(Int)= 0.00040556 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00040556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77806 -0.00565 0.00000 -0.02273 -0.02264 2.75542 R2 2.72350 0.00484 0.00000 0.02774 0.02769 2.75119 R3 2.60775 0.00120 0.00000 -0.00356 -0.00394 2.60381 R4 2.72371 0.00530 0.00000 0.02850 0.02857 2.75227 R5 2.60510 0.00008 0.00000 -0.00025 0.00023 2.60533 R6 2.59390 -0.01498 0.00000 -0.03460 -0.03454 2.55936 R7 2.05797 -0.00006 0.00000 0.00114 0.00114 2.05911 R8 2.71300 0.00438 0.00000 0.02134 0.02133 2.73433 R9 2.05843 -0.00018 0.00000 0.00057 0.00057 2.05900 R10 2.59396 -0.01473 0.00000 -0.03408 -0.03415 2.55982 R11 2.05836 -0.00017 0.00000 0.00065 0.00065 2.05901 R12 2.05784 -0.00005 0.00000 0.00133 0.00133 2.05918 R13 2.06027 -0.00075 0.00000 -0.00754 -0.00754 2.05273 R14 4.38138 -0.00128 0.00000 0.12137 0.12191 4.50329 R15 2.04680 -0.00014 0.00000 -0.00362 -0.00362 2.04318 R16 2.05465 -0.00030 0.00000 0.00228 0.00228 2.05693 R17 4.50645 -0.00336 0.00000 -0.08825 -0.08890 4.41754 R18 2.04319 0.00021 0.00000 0.00446 0.00446 2.04765 R19 2.69649 -0.00071 0.00000 -0.00085 -0.00085 2.69564 R20 2.69353 0.00024 0.00000 -0.00012 -0.00012 2.69341 A1 2.06535 -0.00130 0.00000 -0.00524 -0.00488 2.06047 A2 2.05924 0.00099 0.00000 0.02288 0.02234 2.08158 A3 2.14408 0.00026 0.00000 -0.02027 -0.02027 2.12381 A4 2.06398 -0.00121 0.00000 -0.00374 -0.00409 2.05989 A5 2.05965 0.00160 0.00000 0.02733 0.02750 2.08715 A6 2.14554 -0.00041 0.00000 -0.02541 -0.02528 2.12026 A7 2.11235 0.00033 0.00000 0.00488 0.00497 2.11732 A8 2.05356 0.00048 0.00000 -0.00759 -0.00764 2.04592 A9 2.11721 -0.00082 0.00000 0.00268 0.00262 2.11983 A10 2.10642 0.00084 0.00000 -0.00101 -0.00097 2.10545 A11 2.11635 -0.00108 0.00000 0.00574 0.00572 2.12207 A12 2.06040 0.00023 0.00000 -0.00474 -0.00476 2.05564 A13 2.10618 0.00091 0.00000 -0.00075 -0.00085 2.10533 A14 2.06055 0.00019 0.00000 -0.00485 -0.00480 2.05576 A15 2.11642 -0.00110 0.00000 0.00562 0.00567 2.12209 A16 2.11183 0.00042 0.00000 0.00559 0.00544 2.11727 A17 2.05456 0.00040 0.00000 -0.00951 -0.00947 2.04509 A18 2.11677 -0.00082 0.00000 0.00384 0.00389 2.12066 A19 2.14262 -0.00030 0.00000 0.00504 0.00445 2.14707 A20 1.59495 -0.00081 0.00000 -0.00637 -0.00741 1.58755 A21 2.12958 0.00048 0.00000 0.00319 0.00323 2.13281 A22 1.47972 0.00047 0.00000 -0.02462 -0.02378 1.45594 A23 1.94425 -0.00010 0.00000 0.01079 0.01011 1.95436 A24 1.98372 0.00013 0.00000 -0.01805 -0.01803 1.96568 A25 2.14332 -0.00003 0.00000 0.00100 0.00110 2.14441 A26 1.57031 -0.00035 0.00000 0.02958 0.02961 1.59992 A27 2.13964 -0.00008 0.00000 -0.01061 -0.01113 2.12851 A28 1.47136 -0.00021 0.00000 -0.00949 -0.01034 1.46101 A29 1.95057 0.00008 0.00000 0.00112 0.00118 1.95175 A30 1.97044 0.00069 0.00000 0.00328 0.00423 1.97467 A31 1.25665 0.00102 0.00000 0.02082 0.01963 1.27628 A32 1.89063 0.00073 0.00000 0.00518 0.00525 1.89588 A33 1.98327 -0.00155 0.00000 -0.01865 -0.01818 1.96508 A34 1.90042 0.00066 0.00000 -0.00363 -0.00338 1.89705 A35 1.97657 -0.00135 0.00000 -0.00729 -0.00699 1.96958 A36 2.22215 0.00063 0.00000 0.00836 0.00811 2.23026 D1 -0.00345 0.00022 0.00000 0.00681 0.00635 0.00290 D2 -2.97124 0.00042 0.00000 0.02061 0.02028 -2.95096 D3 2.96118 0.00000 0.00000 -0.01120 -0.01217 2.94901 D4 -0.00661 0.00020 0.00000 0.00260 0.00175 -0.00485 D5 -0.01515 -0.00029 0.00000 -0.01451 -0.01421 -0.02936 D6 3.13439 -0.00001 0.00000 -0.00310 -0.00305 3.13135 D7 -2.97063 -0.00012 0.00000 -0.00031 0.00015 -2.97048 D8 0.17891 0.00015 0.00000 0.01111 0.01131 0.19023 D9 0.63266 0.00106 0.00000 0.02580 0.02553 0.65819 D10 -0.84536 0.00101 0.00000 0.05938 0.05889 -0.78646 D11 -2.92654 0.00127 0.00000 0.08518 0.08537 -2.84117 D12 -2.69443 0.00067 0.00000 0.00882 0.00819 -2.68623 D13 2.11074 0.00062 0.00000 0.04240 0.04156 2.15230 D14 0.02955 0.00087 0.00000 0.06821 0.06804 0.09759 D15 0.01993 0.00000 0.00000 0.00520 0.00545 0.02538 D16 -3.13399 -0.00009 0.00000 0.00188 0.00194 -3.13206 D17 2.97861 -0.00001 0.00000 -0.00361 -0.00311 2.97549 D18 -0.17532 -0.00009 0.00000 -0.00693 -0.00662 -0.18194 D19 -0.62977 -0.00022 0.00000 -0.01612 -0.01652 -0.64629 D20 0.82232 -0.00070 0.00000 -0.00831 -0.00973 0.81259 D21 2.87280 -0.00012 0.00000 0.01353 0.01299 2.88579 D22 2.69431 0.00007 0.00000 -0.00428 -0.00460 2.68971 D23 -2.13678 -0.00041 0.00000 0.00353 0.00219 -2.13459 D24 -0.08630 0.00017 0.00000 0.02536 0.02491 -0.06139 D25 -0.01812 -0.00017 0.00000 -0.00993 -0.00991 -0.02804 D26 3.13016 -0.00016 0.00000 -0.00839 -0.00850 3.12167 D27 3.13625 -0.00009 0.00000 -0.00642 -0.00618 3.13007 D28 0.00135 -0.00008 0.00000 -0.00488 -0.00477 -0.00341 D29 -0.00102 0.00008 0.00000 0.00219 0.00201 0.00099 D30 -3.13390 -0.00002 0.00000 -0.00075 -0.00082 -3.13473 D31 3.13409 0.00006 0.00000 0.00074 0.00069 3.13478 D32 0.00120 -0.00004 0.00000 -0.00220 -0.00215 -0.00094 D33 0.01779 0.00017 0.00000 0.01031 0.01032 0.02811 D34 -3.13204 -0.00011 0.00000 -0.00157 -0.00140 -3.13343 D35 -3.13279 0.00028 0.00000 0.01329 0.01320 -3.11958 D36 0.00057 0.00000 0.00000 0.00141 0.00149 0.00206 D37 0.94011 -0.00150 0.00000 -0.04888 -0.04913 0.89098 D38 2.76454 -0.00071 0.00000 -0.04873 -0.04885 2.71569 D39 -0.94679 -0.00068 0.00000 -0.05187 -0.05167 -0.99846 D40 -1.20275 -0.00126 0.00000 -0.05528 -0.05543 -1.25818 D41 0.62168 -0.00046 0.00000 -0.05512 -0.05516 0.56652 D42 -3.08965 -0.00044 0.00000 -0.05827 -0.05797 3.13556 D43 3.14142 -0.00136 0.00000 -0.05511 -0.05552 3.08590 D44 -1.31734 -0.00056 0.00000 -0.05495 -0.05524 -1.37258 D45 1.25452 -0.00054 0.00000 -0.05810 -0.05806 1.19646 D46 -0.94233 0.00151 0.00000 0.05204 0.05178 -0.89055 D47 -2.75368 0.00060 0.00000 0.03983 0.03995 -2.71373 D48 0.95332 0.00041 0.00000 0.04001 0.03981 0.99313 D49 1.20425 0.00153 0.00000 0.05013 0.04998 1.25423 D50 -0.60710 0.00062 0.00000 0.03793 0.03815 -0.56895 D51 3.09990 0.00043 0.00000 0.03811 0.03801 3.13791 D52 -3.13742 0.00156 0.00000 0.04761 0.04719 -3.09024 D53 1.33441 0.00066 0.00000 0.03540 0.03536 1.36977 D54 -1.24177 0.00047 0.00000 0.03558 0.03521 -1.20656 Item Value Threshold Converged? Maximum Force 0.014978 0.000450 NO RMS Force 0.002344 0.000300 NO Maximum Displacement 0.148862 0.001800 NO RMS Displacement 0.041152 0.001200 NO Predicted change in Energy=-1.564466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787877 -0.733589 -0.458087 2 6 0 0.782334 0.724431 -0.443509 3 6 0 1.955808 1.407938 0.082797 4 6 0 3.035792 0.717244 0.519663 5 6 0 3.040006 -0.729643 0.507359 6 6 0 1.964212 -1.419059 0.057575 7 6 0 -0.381710 -1.408936 -0.731068 8 6 0 -0.388106 1.403330 -0.707940 9 1 0 1.934035 2.497276 0.096003 10 1 0 3.923145 1.224455 0.897172 11 1 0 3.930619 -1.238131 0.875372 12 1 0 1.949030 -2.508589 0.048949 13 1 0 -1.106636 -1.065124 -1.463347 14 1 0 -1.113621 1.064832 -1.445395 15 16 0 -1.597044 0.020534 0.738095 16 8 0 -2.966339 0.026748 0.338327 17 8 0 -1.074481 0.014737 2.064123 18 1 0 -0.502779 2.457348 -0.484280 19 1 0 -0.511226 -2.455897 -0.494209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458103 0.000000 3 C 2.498551 1.456441 0.000000 4 C 2.848514 2.450678 1.354354 0.000000 5 C 2.450344 2.848783 2.434131 1.446946 0.000000 6 C 1.455865 2.498494 2.827122 2.434256 1.354597 7 C 1.377877 2.447231 3.749819 4.214770 3.701794 8 C 2.451895 1.378680 2.473706 3.701459 4.216454 9 H 3.472634 2.181850 1.089636 2.135853 3.435898 10 H 3.937076 3.451397 2.137121 1.089574 2.179539 11 H 3.451015 3.937359 3.395546 2.179619 1.089580 12 H 2.180823 3.472191 3.916679 3.436368 2.136589 13 H 2.170171 2.794777 4.229084 4.926345 4.603354 14 H 2.797283 2.171243 3.445938 4.604335 4.928084 15 S 2.772617 2.748290 3.870020 4.690020 4.703003 16 O 3.912356 3.892374 5.118643 6.044439 6.056144 17 O 3.223338 3.199944 3.879344 4.446708 4.461683 18 H 3.442174 2.157819 2.732670 4.069072 4.867400 19 H 2.157618 3.433708 4.620433 4.866014 4.073614 6 7 8 9 10 6 C 0.000000 7 C 2.474957 0.000000 8 C 3.753039 2.812368 0.000000 9 H 3.916640 4.615757 2.689867 0.000000 10 H 3.395660 5.302611 4.603832 2.493693 0.000000 11 H 2.137354 4.604997 5.304298 4.306626 2.462694 12 H 1.089670 2.692585 4.619329 5.006109 4.307230 13 H 3.445081 1.086258 2.679587 4.936390 6.009402 14 H 4.231039 2.676842 1.088482 3.703513 5.557168 15 S 3.901036 2.383036 2.337663 4.360625 5.652187 16 O 5.145825 3.144058 3.104341 5.493259 7.015112 17 O 3.913523 3.212455 3.175473 4.368943 5.272708 18 H 4.626682 3.876044 1.083572 2.505272 4.797628 19 H 2.739943 1.081205 3.867101 5.555319 5.928285 11 12 13 14 15 11 H 0.000000 12 H 2.494741 0.000000 13 H 5.556390 3.702395 0.000000 14 H 6.011153 4.937837 2.130043 0.000000 15 S 5.670815 4.409765 2.503098 2.468174 0.000000 16 O 7.032522 5.538279 2.810108 2.773418 1.426472 17 O 5.294698 4.423767 3.689197 3.663461 1.425292 18 H 5.929607 5.563833 3.705540 1.798881 2.937631 19 H 4.805069 2.520051 1.796661 3.696372 2.971579 16 17 18 19 16 O 0.000000 17 O 2.560790 0.000000 18 H 3.557194 3.575968 0.000000 19 H 3.589460 3.600881 4.913262 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 0.665364 -0.751468 -0.644102 2 6 0 0.645922 0.706229 -0.672507 3 6 0 1.775487 1.417116 -0.089461 4 6 0 2.829946 0.750880 0.438288 5 6 0 2.847812 -0.695639 0.468549 6 6 0 1.810643 -1.409193 -0.031505 7 6 0 -0.477326 -1.446925 -0.974471 8 6 0 -0.510208 1.364622 -1.033953 9 1 0 1.743215 2.506089 -0.109550 10 1 0 3.685551 1.278215 0.859038 11 1 0 3.716316 -1.183765 0.909705 12 1 0 1.805740 -2.498626 -0.009302 13 1 0 -1.154714 -1.132006 -1.763095 14 1 0 -1.181783 0.997394 -1.807854 15 16 0 -1.800765 0.010688 0.368187 16 8 0 -3.140283 -0.009302 -0.121827 17 8 0 -1.367959 0.048389 1.725653 18 1 0 -0.648919 2.423295 -0.849294 19 1 0 -0.613086 -2.488036 -0.716284 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0076182 0.7054618 0.6593627 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 338.0543685939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\Cheletropic TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999477 0.031648 0.002909 -0.005905 Ang= 3.70 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) = 0.420433291339E-02 A.U. after 17 cycles NFock= 16 Conv=0.79D-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 -0.002728999 -0.001149332 0.001533216 2 6 -0.000015398 0.002031071 0.000120476 3 6 -0.001423388 0.000462911 -0.001187216 4 6 0.001231895 -0.000399203 0.000661960 5 6 0.001018360 0.000159599 0.000344374 6 6 -0.000809517 -0.000602409 -0.001002010 7 6 -0.000039350 0.003600589 0.000812644 8 6 -0.000143867 -0.002559012 -0.000608366 9 1 -0.000069685 0.000117776 -0.000061281 10 1 0.000079397 0.000018860 0.000019063 11 1 0.000049761 -0.000017566 0.000052951 12 1 -0.000047373 -0.000108989 0.000065082 13 1 -0.000660068 -0.000606319 0.000372306 14 1 0.000108971 0.001317144 -0.000179884 15 16 0.001088194 -0.001412893 -0.001169126 16 8 0.000767104 0.000151369 -0.000560942 17 8 -0.000108241 0.000160413 -0.000157050 18 1 0.000601924 -0.000581520 0.000804000 19 1 0.001100280 -0.000582489 0.000139805 ------------------------------------------------------------------- Cartesian Forces: Max 0.003600589 RMS 0.000991359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002428170 RMS 0.000484424 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06099 -0.00017 0.00427 0.00964 0.01140 Eigenvalues --- 0.01210 0.01321 0.01679 0.01783 0.02282 Eigenvalues --- 0.02513 0.02681 0.02753 0.02971 0.03119 Eigenvalues --- 0.03486 0.03615 0.04015 0.04810 0.05101 Eigenvalues --- 0.05405 0.05507 0.05633 0.06730 0.10309 Eigenvalues --- 0.10388 0.10911 0.11340 0.11476 0.11562 Eigenvalues --- 0.15005 0.15421 0.16030 0.25646 0.25707 Eigenvalues --- 0.26167 0.26217 0.26930 0.27025 0.27649 Eigenvalues --- 0.28133 0.29217 0.36773 0.39210 0.47629 Eigenvalues --- 0.49610 0.51292 0.52023 0.53489 0.54088 Eigenvalues --- 0.69968 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D9 1 -0.62878 -0.52926 -0.20887 -0.20782 0.20440 D12 A31 A28 A22 D10 1 0.20158 0.17285 0.13253 0.11846 0.08505 RFO step: Lambda0=4.530715352D-05 Lambda=-1.52869132D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.860 Iteration 1 RMS(Cart)= 0.11273658 RMS(Int)= 0.01119550 Iteration 2 RMS(Cart)= 0.01110411 RMS(Int)= 0.00153174 Iteration 3 RMS(Cart)= 0.00014480 RMS(Int)= 0.00152547 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00152547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75542 0.00032 0.00000 0.01708 0.01530 2.77072 R2 2.75119 0.00008 0.00000 -0.00801 -0.00810 2.74309 R3 2.60381 -0.00200 0.00000 -0.00917 -0.00954 2.59427 R4 2.75227 -0.00044 0.00000 -0.01144 -0.01163 2.74065 R5 2.60533 -0.00144 0.00000 -0.00813 -0.00927 2.59606 R6 2.55936 0.00164 0.00000 0.02536 0.02546 2.58482 R7 2.05911 0.00012 0.00000 0.00036 0.00036 2.05947 R8 2.73433 0.00037 0.00000 -0.01418 -0.01389 2.72044 R9 2.05900 0.00008 0.00000 -0.00077 -0.00077 2.05822 R10 2.55982 0.00125 0.00000 0.02395 0.02415 2.58396 R11 2.05901 0.00007 0.00000 -0.00076 -0.00076 2.05825 R12 2.05918 0.00011 0.00000 0.00027 0.00027 2.05945 R13 2.05273 0.00000 0.00000 -0.00155 -0.00155 2.05118 R14 4.50329 -0.00243 0.00000 -0.02257 -0.02201 4.48128 R15 2.04318 0.00046 0.00000 0.01080 0.01080 2.05398 R16 2.05693 -0.00036 0.00000 -0.00622 -0.00622 2.05072 R17 4.41754 -0.00065 0.00000 0.05260 0.05383 4.47137 R18 2.04765 -0.00046 0.00000 0.00421 0.00421 2.05186 R19 2.69564 -0.00058 0.00000 0.00663 0.00663 2.70227 R20 2.69341 -0.00019 0.00000 -0.00385 -0.00385 2.68956 A1 2.06047 0.00008 0.00000 -0.00328 -0.00315 2.05731 A2 2.08158 0.00045 0.00000 0.03292 0.03095 2.11253 A3 2.12381 -0.00048 0.00000 -0.02541 -0.02382 2.09999 A4 2.05989 0.00025 0.00000 -0.00193 -0.00122 2.05866 A5 2.08715 -0.00061 0.00000 0.01655 0.01388 2.10103 A6 2.12026 0.00037 0.00000 -0.01365 -0.01172 2.10854 A7 2.11732 0.00001 0.00000 0.00591 0.00535 2.12267 A8 2.04592 -0.00009 0.00000 -0.00018 0.00008 2.04600 A9 2.11983 0.00008 0.00000 -0.00586 -0.00560 2.11424 A10 2.10545 -0.00020 0.00000 -0.00359 -0.00366 2.10178 A11 2.12207 0.00012 0.00000 -0.00110 -0.00106 2.12101 A12 2.05564 0.00008 0.00000 0.00471 0.00475 2.06039 A13 2.10533 -0.00019 0.00000 -0.00353 -0.00350 2.10183 A14 2.05576 0.00008 0.00000 0.00445 0.00443 2.06019 A15 2.12209 0.00011 0.00000 -0.00092 -0.00094 2.12115 A16 2.11727 0.00005 0.00000 0.00595 0.00560 2.12287 A17 2.04509 -0.00004 0.00000 0.00108 0.00125 2.04634 A18 2.12066 -0.00001 0.00000 -0.00708 -0.00691 2.11376 A19 2.14707 0.00051 0.00000 0.04616 0.04661 2.19368 A20 1.58755 0.00002 0.00000 0.03648 0.03618 1.62372 A21 2.13281 -0.00059 0.00000 -0.04902 -0.04937 2.08344 A22 1.45594 -0.00008 0.00000 -0.04713 -0.04741 1.40853 A23 1.95436 0.00002 0.00000 0.00565 0.00581 1.96017 A24 1.96568 0.00043 0.00000 0.01263 0.01397 1.97966 A25 2.14441 0.00059 0.00000 0.05575 0.05553 2.19994 A26 1.59992 -0.00007 0.00000 0.03137 0.03071 1.63063 A27 2.12851 -0.00051 0.00000 -0.04356 -0.04306 2.08545 A28 1.46101 0.00041 0.00000 -0.02709 -0.02695 1.43406 A29 1.95175 -0.00013 0.00000 -0.00833 -0.00847 1.94328 A30 1.97467 0.00000 0.00000 -0.00198 -0.00172 1.97295 A31 1.27628 0.00003 0.00000 0.02895 0.02464 1.30092 A32 1.89588 -0.00016 0.00000 -0.11683 -0.11718 1.77871 A33 1.96508 0.00000 0.00000 0.12154 0.11458 2.07966 A34 1.89705 -0.00013 0.00000 -0.12400 -0.12486 1.77218 A35 1.96958 -0.00025 0.00000 0.12406 0.11780 2.08738 A36 2.23026 0.00034 0.00000 -0.01651 -0.01108 2.21918 D1 0.00290 -0.00022 0.00000 -0.00887 -0.00866 -0.00575 D2 -2.95096 -0.00033 0.00000 -0.01300 -0.01296 -2.96392 D3 2.94901 0.00006 0.00000 0.01174 0.01248 2.96149 D4 -0.00485 -0.00005 0.00000 0.00760 0.00818 0.00333 D5 -0.02936 0.00024 0.00000 -0.00411 -0.00442 -0.03378 D6 3.13135 0.00014 0.00000 -0.00088 -0.00113 3.13022 D7 -2.97048 -0.00017 0.00000 -0.03220 -0.03185 -3.00233 D8 0.19023 -0.00027 0.00000 -0.02896 -0.02855 0.16168 D9 0.65819 -0.00033 0.00000 0.01045 0.01059 0.66878 D10 -0.78646 -0.00022 0.00000 0.04595 0.04630 -0.74017 D11 -2.84117 -0.00055 0.00000 0.02126 0.02194 -2.81923 D12 -2.68623 0.00003 0.00000 0.03472 0.03484 -2.65140 D13 2.15230 0.00015 0.00000 0.07021 0.07054 2.22284 D14 0.09759 -0.00019 0.00000 0.04553 0.04618 0.14377 D15 0.02538 0.00006 0.00000 0.01598 0.01601 0.04139 D16 -3.13206 0.00004 0.00000 0.00669 0.00676 -3.12530 D17 2.97549 0.00006 0.00000 0.02364 0.02323 2.99872 D18 -0.18194 0.00004 0.00000 0.01435 0.01398 -0.16796 D19 -0.64629 -0.00054 0.00000 -0.06056 -0.06051 -0.70680 D20 0.81259 -0.00013 0.00000 -0.07495 -0.07421 0.73838 D21 2.88579 -0.00037 0.00000 -0.07095 -0.07102 2.81477 D22 2.68971 -0.00064 0.00000 -0.06629 -0.06619 2.62351 D23 -2.13459 -0.00022 0.00000 -0.08068 -0.07990 -2.21450 D24 -0.06139 -0.00046 0.00000 -0.07668 -0.07671 -0.13810 D25 -0.02804 0.00009 0.00000 -0.00997 -0.01011 -0.03815 D26 3.12167 0.00000 0.00000 -0.01371 -0.01371 3.10796 D27 3.13007 0.00012 0.00000 -0.00034 -0.00055 3.12951 D28 -0.00341 0.00002 0.00000 -0.00408 -0.00415 -0.00757 D29 0.00099 -0.00008 0.00000 -0.00360 -0.00355 -0.00256 D30 -3.13473 -0.00007 0.00000 -0.00340 -0.00327 -3.13800 D31 3.13478 0.00002 0.00000 -0.00003 -0.00010 3.13468 D32 -0.00094 0.00002 0.00000 0.00018 0.00018 -0.00076 D33 0.02811 -0.00010 0.00000 0.01061 0.01077 0.03888 D34 -3.13343 0.00001 0.00000 0.00733 0.00745 -3.12599 D35 -3.11958 -0.00010 0.00000 0.01041 0.01050 -3.10908 D36 0.00206 0.00000 0.00000 0.00714 0.00718 0.00924 D37 0.89098 -0.00001 0.00000 -0.07858 -0.07705 0.81394 D38 2.71569 -0.00011 0.00000 -0.17821 -0.17659 2.53910 D39 -0.99846 0.00025 0.00000 -0.20249 -0.20565 -1.20411 D40 -1.25818 -0.00053 0.00000 -0.12310 -0.12146 -1.37965 D41 0.56652 -0.00063 0.00000 -0.22272 -0.22101 0.34551 D42 3.13556 -0.00027 0.00000 -0.24700 -0.25007 2.88549 D43 3.08590 -0.00053 0.00000 -0.11074 -0.10890 2.97700 D44 -1.37258 -0.00063 0.00000 -0.21036 -0.20844 -1.58103 D45 1.19646 -0.00027 0.00000 -0.23465 -0.23751 0.95895 D46 -0.89055 -0.00026 0.00000 0.07466 0.07399 -0.81656 D47 -2.71373 -0.00012 0.00000 0.16492 0.16355 -2.55018 D48 0.99313 -0.00020 0.00000 0.19574 0.19920 1.19233 D49 1.25423 0.00033 0.00000 0.12825 0.12714 1.38137 D50 -0.56895 0.00047 0.00000 0.21851 0.21669 -0.35226 D51 3.13791 0.00039 0.00000 0.24933 0.25235 -2.89293 D52 -3.09024 0.00036 0.00000 0.10783 0.10687 -2.98337 D53 1.36977 0.00049 0.00000 0.19809 0.19642 1.56619 D54 -1.20656 0.00042 0.00000 0.22891 0.23208 -0.97448 Item Value Threshold Converged? Maximum Force 0.002428 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.746225 0.001800 NO RMS Displacement 0.116848 0.001200 NO Predicted change in Energy=-1.291447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783174 -0.729805 -0.416838 2 6 0 0.788362 0.736381 -0.412601 3 6 0 1.980208 1.410603 0.065169 4 6 0 3.090287 0.713690 0.456301 5 6 0 3.087864 -0.725877 0.447513 6 6 0 1.974846 -1.414067 0.050908 7 6 0 -0.372039 -1.432898 -0.653054 8 6 0 -0.371367 1.435921 -0.642668 9 1 0 1.965443 2.500255 0.077875 10 1 0 3.995337 1.222360 0.785569 11 1 0 3.991547 -1.241385 0.769877 12 1 0 1.955855 -2.503711 0.053643 13 1 0 -1.143463 -1.161963 -1.366970 14 1 0 -1.131813 1.188079 -1.376110 15 16 0 -1.673756 0.001210 0.715287 16 8 0 -2.925729 0.012076 0.024425 17 8 0 -1.469366 -0.010559 2.123741 18 1 0 -0.435327 2.477801 -0.343751 19 1 0 -0.429149 -2.478206 -0.360717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466202 0.000000 3 C 2.499313 1.450288 0.000000 4 C 2.858115 2.460562 1.367826 0.000000 5 C 2.461446 2.857570 2.436726 1.439595 0.000000 6 C 1.451579 2.499403 2.824711 2.436371 1.367374 7 C 1.372827 2.471865 3.759575 4.222109 3.698926 8 C 2.464616 1.373775 2.455927 3.703026 4.222339 9 H 3.475023 2.176542 1.089826 2.144830 3.435751 10 H 3.946482 3.457814 2.148292 1.089164 2.175642 11 H 3.458853 3.945911 3.402226 2.175527 1.089178 12 H 2.177906 3.475432 3.914407 3.435220 2.144126 13 H 2.191219 2.871668 4.292602 4.976648 4.624570 14 H 2.875006 2.195325 3.436783 4.626976 4.979408 15 S 2.802248 2.806178 3.969949 4.823983 4.824250 16 O 3.808026 3.809210 5.101544 6.072168 6.073457 17 O 3.470705 3.476821 4.261101 4.908699 4.908133 18 H 3.432029 2.129483 2.672253 4.022702 4.827269 19 H 2.128329 3.437819 4.594477 4.821011 4.011643 6 7 8 9 10 6 C 0.000000 7 C 2.450262 0.000000 8 C 3.756088 2.868838 0.000000 9 H 3.914426 4.633332 2.666959 0.000000 10 H 3.401891 5.309803 4.599302 2.500862 0.000000 11 H 2.147981 4.593723 5.310205 4.310897 2.463798 12 H 1.089813 2.658035 4.628338 5.004034 4.310315 13 H 3.434790 1.085438 2.805307 5.016444 6.060172 14 H 4.296379 2.823045 1.085192 3.664544 5.564324 15 S 3.969471 2.371390 2.366147 4.460414 5.799548 16 O 5.103941 3.011355 2.999518 5.487937 7.067197 17 O 4.257824 3.307230 3.309218 4.720982 5.759668 18 H 4.594706 3.923422 1.085797 2.437616 4.741548 19 H 2.661018 1.086919 3.924694 5.541797 5.880837 11 12 13 14 15 11 H 0.000000 12 H 2.500100 0.000000 13 H 5.562441 3.663905 0.000000 14 H 6.062704 5.020678 2.350088 0.000000 15 S 5.800231 4.459426 2.443354 2.465016 0.000000 16 O 7.069340 5.491803 2.547708 2.561760 1.429981 17 O 5.759292 4.715215 3.690123 3.714786 1.423255 18 H 5.888101 5.539959 3.846598 1.792831 2.964586 19 H 4.727634 2.420866 1.804240 3.868644 2.975624 16 17 18 19 16 O 0.000000 17 O 2.555119 0.000000 18 H 3.523841 3.653722 0.000000 19 H 3.547217 3.652926 4.956040 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 0.685680 -0.729681 -0.598346 2 6 0 0.687985 0.736518 -0.596429 3 6 0 1.841671 1.413785 -0.036380 4 6 0 2.922356 0.719621 0.433943 5 6 0 2.923086 -0.719960 0.427635 6 6 0 1.842283 -1.410910 -0.045827 7 6 0 -0.448585 -1.435341 -0.914796 8 6 0 -0.453679 1.433488 -0.909627 9 1 0 1.824131 2.503427 -0.026745 10 1 0 3.800818 1.230548 0.825783 11 1 0 3.802468 -1.233223 0.814361 12 1 0 1.825055 -2.500582 -0.042459 13 1 0 -1.167782 -1.167067 -1.682234 14 1 0 -1.159628 1.182974 -1.694816 15 16 0 -1.846790 -0.001359 0.354933 16 8 0 -3.046501 0.005985 -0.423195 17 8 0 -1.743018 -0.010353 1.774372 18 1 0 -0.540551 2.475752 -0.617916 19 1 0 -0.524501 -2.480257 -0.625350 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0107341 0.6777773 0.6308128 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 336.1029476031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\Cheletropic TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 -0.014696 0.015545 0.002152 Ang= -2.46 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) = 0.598209313148E-02 A.U. after 18 cycles NFock= 17 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 -0.000139232 0.007586873 -0.000942131 2 6 -0.003012987 -0.009074386 -0.000485106 3 6 0.013230196 -0.004855972 0.004921657 4 6 -0.010464652 0.008999823 -0.003701639 5 6 -0.010275390 -0.008700772 -0.003469616 6 6 0.013055311 0.005014444 0.004997863 7 6 -0.002044902 -0.000146887 0.002164023 8 6 -0.000977020 0.001708040 0.001437051 9 1 0.000597842 -0.000149452 0.000125811 10 1 -0.000439779 0.000404577 -0.000097191 11 1 -0.000422989 -0.000399529 -0.000113806 12 1 0.000601522 0.000141518 0.000018548 13 1 0.001315741 0.000453085 -0.000834903 14 1 0.000981871 -0.002116366 -0.000001655 15 16 -0.001530550 0.000400438 -0.001876276 16 8 -0.000341732 -0.000067537 0.000998616 17 8 0.002835344 0.000090361 -0.000644611 18 1 -0.001236781 0.000729462 -0.000856404 19 1 -0.001731813 -0.000017720 -0.001640230 ------------------------------------------------------------------- Cartesian Forces: Max 0.013230196 RMS 0.004270564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013240983 RMS 0.002027200 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 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05729 0.00427 0.00575 0.00914 0.01137 Eigenvalues --- 0.01215 0.01330 0.01674 0.01782 0.02282 Eigenvalues --- 0.02459 0.02681 0.02755 0.02969 0.03112 Eigenvalues --- 0.03585 0.03623 0.03954 0.04756 0.05113 Eigenvalues --- 0.05372 0.05499 0.05613 0.06631 0.10415 Eigenvalues --- 0.10626 0.10912 0.11330 0.11419 0.11534 Eigenvalues --- 0.15030 0.15434 0.16100 0.25649 0.25709 Eigenvalues --- 0.26174 0.26276 0.26946 0.27050 0.27685 Eigenvalues --- 0.28133 0.30277 0.37083 0.39211 0.48241 Eigenvalues --- 0.49610 0.51301 0.52084 0.53508 0.54087 Eigenvalues --- 0.70632 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D9 1 -0.62340 -0.52660 -0.22782 -0.21813 0.19996 D12 A31 A28 A22 D10 1 0.19104 0.17449 0.14132 0.11251 0.08477 RFO step: Lambda0=6.566973825D-06 Lambda=-2.90100234D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06020669 RMS(Int)= 0.00272395 Iteration 2 RMS(Cart)= 0.00278727 RMS(Int)= 0.00047889 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00047888 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77072 -0.00584 0.00000 -0.01596 -0.01644 2.75428 R2 2.74309 0.00337 0.00000 0.01336 0.01331 2.75639 R3 2.59427 0.00240 0.00000 0.00387 0.00365 2.59792 R4 2.74065 0.00349 0.00000 0.01536 0.01531 2.75596 R5 2.59606 0.00139 0.00000 0.00295 0.00279 2.59885 R6 2.58482 -0.01324 0.00000 -0.02585 -0.02579 2.55903 R7 2.05947 -0.00016 0.00000 0.00029 0.00029 2.05976 R8 2.72044 0.00293 0.00000 0.01568 0.01578 2.73622 R9 2.05822 -0.00021 0.00000 0.00063 0.00063 2.05885 R10 2.58396 -0.01285 0.00000 -0.02523 -0.02519 2.55878 R11 2.05825 -0.00020 0.00000 0.00063 0.00063 2.05887 R12 2.05945 -0.00015 0.00000 0.00027 0.00027 2.05972 R13 2.05118 -0.00027 0.00000 0.00118 0.00118 2.05236 R14 4.48128 -0.00103 0.00000 -0.01242 -0.01216 4.46912 R15 2.05398 -0.00033 0.00000 -0.00410 -0.00410 2.04988 R16 2.05072 -0.00020 0.00000 0.00106 0.00106 2.05178 R17 4.47137 -0.00186 0.00000 0.00666 0.00685 4.47823 R18 2.05186 0.00054 0.00000 -0.00308 -0.00308 2.04878 R19 2.70227 -0.00018 0.00000 -0.00456 -0.00456 2.69771 R20 2.68956 -0.00023 0.00000 0.00123 0.00123 2.69080 A1 2.05731 -0.00093 0.00000 0.00084 0.00099 2.05830 A2 2.11253 -0.00019 0.00000 -0.01327 -0.01398 2.09855 A3 2.09999 0.00112 0.00000 0.01094 0.01145 2.11144 A4 2.05866 -0.00087 0.00000 -0.00045 -0.00036 2.05830 A5 2.10103 0.00116 0.00000 -0.00221 -0.00288 2.09815 A6 2.10854 -0.00027 0.00000 0.00204 0.00263 2.11117 A7 2.12267 0.00019 0.00000 -0.00180 -0.00193 2.12073 A8 2.04600 0.00053 0.00000 -0.00220 -0.00213 2.04387 A9 2.11424 -0.00072 0.00000 0.00408 0.00414 2.11838 A10 2.10178 0.00075 0.00000 0.00195 0.00196 2.10374 A11 2.12101 -0.00096 0.00000 0.00184 0.00184 2.12285 A12 2.06039 0.00021 0.00000 -0.00379 -0.00380 2.05659 A13 2.10183 0.00073 0.00000 0.00191 0.00191 2.10374 A14 2.06019 0.00021 0.00000 -0.00361 -0.00361 2.05657 A15 2.12115 -0.00094 0.00000 0.00171 0.00171 2.12286 A16 2.12287 0.00014 0.00000 -0.00203 -0.00218 2.12069 A17 2.04634 0.00051 0.00000 -0.00241 -0.00234 2.04400 A18 2.11376 -0.00066 0.00000 0.00448 0.00456 2.11831 A19 2.19368 -0.00037 0.00000 -0.01982 -0.01987 2.17381 A20 1.62372 -0.00070 0.00000 -0.01469 -0.01488 1.60885 A21 2.08344 0.00073 0.00000 0.02455 0.02462 2.10805 A22 1.40853 0.00095 0.00000 0.03060 0.03091 1.43944 A23 1.96017 -0.00049 0.00000 -0.00989 -0.00995 1.95022 A24 1.97966 0.00003 0.00000 -0.00628 -0.00617 1.97348 A25 2.19994 -0.00089 0.00000 -0.03025 -0.03041 2.16954 A26 1.63063 -0.00077 0.00000 -0.02285 -0.02288 1.60775 A27 2.08545 0.00078 0.00000 0.02460 0.02465 2.11010 A28 1.43406 0.00015 0.00000 0.00316 0.00278 1.43684 A29 1.94328 0.00024 0.00000 0.01054 0.01060 1.95388 A30 1.97295 0.00004 0.00000 -0.00134 -0.00119 1.97177 A31 1.30092 0.00001 0.00000 -0.01220 -0.01336 1.28757 A32 1.77871 0.00040 0.00000 0.06107 0.06099 1.83970 A33 2.07966 -0.00078 0.00000 -0.06021 -0.06239 2.01728 A34 1.77218 0.00037 0.00000 0.06431 0.06419 1.83637 A35 2.08738 -0.00077 0.00000 -0.06212 -0.06419 2.02319 A36 2.21918 0.00058 0.00000 0.01013 0.01172 2.23089 D1 -0.00575 0.00013 0.00000 0.00418 0.00412 -0.00163 D2 -2.96392 0.00006 0.00000 0.00771 0.00751 -2.95640 D3 2.96149 0.00021 0.00000 -0.00433 -0.00428 2.95721 D4 0.00333 0.00014 0.00000 -0.00081 -0.00090 0.00243 D5 -0.03378 0.00005 0.00000 0.00354 0.00355 -0.03023 D6 3.13022 0.00007 0.00000 0.00147 0.00145 3.13167 D7 -3.00233 0.00011 0.00000 0.01451 0.01468 -2.98765 D8 0.16168 0.00012 0.00000 0.01244 0.01257 0.17425 D9 0.66878 0.00036 0.00000 -0.00497 -0.00511 0.66367 D10 -0.74017 -0.00033 0.00000 -0.03340 -0.03364 -0.77381 D11 -2.81923 -0.00017 0.00000 -0.02511 -0.02507 -2.84431 D12 -2.65140 0.00023 0.00000 -0.01478 -0.01492 -2.66631 D13 2.22284 -0.00046 0.00000 -0.04320 -0.04344 2.17939 D14 0.14377 -0.00030 0.00000 -0.03492 -0.03488 0.10889 D15 0.04139 -0.00022 0.00000 -0.00877 -0.00870 0.03269 D16 -3.12530 -0.00017 0.00000 -0.00485 -0.00483 -3.13013 D17 2.99872 0.00001 0.00000 -0.01277 -0.01272 2.98600 D18 -0.16796 0.00006 0.00000 -0.00886 -0.00885 -0.17682 D19 -0.70680 0.00067 0.00000 0.04187 0.04174 -0.66505 D20 0.73838 0.00032 0.00000 0.03015 0.03037 0.76875 D21 2.81477 0.00015 0.00000 0.02239 0.02236 2.83713 D22 2.62351 0.00065 0.00000 0.04578 0.04557 2.66909 D23 -2.21450 0.00030 0.00000 0.03405 0.03420 -2.18029 D24 -0.13810 0.00013 0.00000 0.02629 0.02619 -0.11191 D25 -0.03815 0.00009 0.00000 0.00556 0.00555 -0.03260 D26 3.10796 0.00010 0.00000 0.00647 0.00645 3.11441 D27 3.12951 0.00003 0.00000 0.00159 0.00161 3.13112 D28 -0.00757 0.00003 0.00000 0.00250 0.00251 -0.00505 D29 -0.00256 0.00006 0.00000 0.00244 0.00241 -0.00015 D30 -3.13800 -0.00001 0.00000 0.00164 0.00165 -3.13635 D31 3.13468 0.00005 0.00000 0.00158 0.00156 3.13623 D32 -0.00076 -0.00001 0.00000 0.00078 0.00080 0.00003 D33 0.03888 -0.00011 0.00000 -0.00696 -0.00693 0.03195 D34 -3.12599 -0.00011 0.00000 -0.00490 -0.00483 -3.13082 D35 -3.10908 -0.00004 0.00000 -0.00615 -0.00616 -3.11525 D36 0.00924 -0.00004 0.00000 -0.00410 -0.00406 0.00517 D37 0.81394 0.00022 0.00000 0.03869 0.03915 0.85309 D38 2.53910 0.00052 0.00000 0.08914 0.08955 2.62865 D39 -1.20411 0.00107 0.00000 0.11344 0.11234 -1.09177 D40 -1.37965 0.00053 0.00000 0.05800 0.05854 -1.32110 D41 0.34551 0.00082 0.00000 0.10845 0.10894 0.45446 D42 2.88549 0.00138 0.00000 0.13275 0.13173 3.01722 D43 2.97700 0.00068 0.00000 0.05642 0.05692 3.03392 D44 -1.58103 0.00098 0.00000 0.10686 0.10732 -1.47371 D45 0.95895 0.00154 0.00000 0.13116 0.13011 1.08906 D46 -0.81656 0.00007 0.00000 -0.03523 -0.03561 -0.85217 D47 -2.55018 -0.00027 0.00000 -0.08151 -0.08189 -2.63207 D48 1.19233 -0.00079 0.00000 -0.10813 -0.10699 1.08535 D49 1.38137 -0.00073 0.00000 -0.06296 -0.06340 1.31797 D50 -0.35226 -0.00107 0.00000 -0.10925 -0.10967 -0.46193 D51 -2.89293 -0.00159 0.00000 -0.13587 -0.13477 -3.02769 D52 -2.98337 -0.00041 0.00000 -0.05024 -0.05078 -3.03415 D53 1.56619 -0.00075 0.00000 -0.09653 -0.09705 1.46914 D54 -0.97448 -0.00127 0.00000 -0.12315 -0.12215 -1.09663 Item Value Threshold Converged? Maximum Force 0.013241 0.000450 NO RMS Force 0.002027 0.000300 NO Maximum Displacement 0.400062 0.001800 NO RMS Displacement 0.060810 0.001200 NO Predicted change in Energy=-1.742914D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782056 -0.726113 -0.436798 2 6 0 0.785620 0.731381 -0.432708 3 6 0 1.974459 1.410213 0.070041 4 6 0 3.061569 0.718430 0.486488 5 6 0 3.058518 -0.729504 0.481369 6 6 0 1.968552 -1.413670 0.060260 7 6 0 -0.380044 -1.414876 -0.691938 8 6 0 -0.374390 1.427011 -0.681288 9 1 0 1.958337 2.500047 0.077245 10 1 0 3.959995 1.223990 0.838970 11 1 0 3.954805 -1.241319 0.830288 12 1 0 1.947804 -2.503429 0.060049 13 1 0 -1.128429 -1.112416 -1.418549 14 1 0 -1.122542 1.128973 -1.409506 15 16 0 -1.636280 -0.000742 0.727608 16 8 0 -2.956124 0.007100 0.183648 17 8 0 -1.257662 -0.014003 2.100192 18 1 0 -0.464334 2.473601 -0.413010 19 1 0 -0.470995 -2.464767 -0.434761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457504 0.000000 3 C 2.498520 1.458392 0.000000 4 C 2.852251 2.454594 1.354178 0.000000 5 C 2.454652 2.852329 2.433672 1.447946 0.000000 6 C 1.458620 2.498717 2.823906 2.433558 1.354046 7 C 1.374761 2.456093 3.755719 4.217153 3.697308 8 C 2.456234 1.375251 2.466145 3.697512 4.217485 9 H 3.472173 2.182544 1.089977 2.135125 3.435653 10 H 3.940784 3.454921 2.137354 1.089497 2.180981 11 H 3.455037 3.940867 3.395639 2.180983 1.089509 12 H 2.182814 3.472388 3.913746 3.435505 2.134949 13 H 2.182434 2.834617 4.267022 4.953508 4.613766 14 H 2.831078 2.180206 3.443774 4.611955 4.950819 15 S 2.780351 2.783511 3.932000 4.758690 4.757399 16 O 3.859604 3.860715 5.127600 6.067151 6.066888 17 O 3.332247 3.338590 4.073882 4.668646 4.664970 18 H 3.433981 2.144319 2.704042 4.040014 4.844613 19 H 2.143142 3.434304 4.609831 4.843599 4.038303 6 7 8 9 10 6 C 0.000000 7 C 2.466111 0.000000 8 C 3.756160 2.841913 0.000000 9 H 3.913767 4.624532 2.677386 0.000000 10 H 3.395510 5.305019 4.597749 2.493026 0.000000 11 H 2.137253 4.597630 5.305353 4.307061 2.465330 12 H 1.089957 2.677556 4.624989 5.003517 4.306888 13 H 3.445130 1.086060 2.749694 4.981508 6.037156 14 H 4.263814 2.745428 1.085753 3.685390 5.558494 15 S 3.928935 2.364956 2.369775 4.426984 5.729804 16 O 5.127011 3.069993 3.070767 5.511627 7.052869 17 O 4.065569 3.244789 3.254739 4.555811 5.508834 18 H 4.610183 3.899379 1.084165 2.471919 4.764836 19 H 2.702081 1.084750 3.900774 5.550963 5.904489 11 12 13 14 15 11 H 0.000000 12 H 2.492838 0.000000 13 H 5.559960 3.685699 0.000000 14 H 6.034436 4.978048 2.241415 0.000000 15 S 5.727984 4.422073 2.469762 2.471323 0.000000 16 O 7.052491 5.510585 2.675971 2.675585 1.427565 17 O 5.503524 4.542515 3.688463 3.693593 1.423908 18 H 5.905523 5.550948 3.783074 1.798407 2.965947 19 H 4.762865 2.469195 1.796917 3.780159 2.963175 16 17 18 19 16 O 0.000000 17 O 2.560930 0.000000 18 H 3.556493 3.624049 0.000000 19 H 3.559272 3.612628 4.938420 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 0.668249 -0.724451 -0.634099 2 6 0 0.670567 0.733040 -0.628141 3 6 0 1.821833 1.411975 -0.044580 4 6 0 2.878403 0.720337 0.444394 5 6 0 2.876660 -0.727591 0.437456 6 6 0 1.818463 -1.411898 -0.057907 7 6 0 -0.473250 -1.413589 -0.968814 8 6 0 -0.470205 1.428286 -0.954618 9 1 0 1.804540 2.501790 -0.037273 10 1 0 3.750314 1.226008 0.858004 11 1 0 3.747349 -1.239293 0.846225 12 1 0 1.798494 -2.501668 -0.060756 13 1 0 -1.170441 -1.110718 -1.744521 14 1 0 -1.166658 1.130662 -1.732585 15 16 0 -1.824468 -0.001834 0.363167 16 8 0 -3.104068 0.005876 -0.269691 17 8 0 -1.540507 -0.016472 1.758397 18 1 0 -0.578956 2.474511 -0.691940 19 1 0 -0.580871 -2.463831 -0.719629 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0075404 0.6917091 0.6453151 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 337.0717482766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\Cheletropic TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.001603 -0.008361 0.000351 Ang= -0.98 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) = 0.421126352916E-02 A.U. after 18 cycles NFock= 17 Conv=0.25D-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 0.000284320 -0.000741329 0.000436438 2 6 -0.000388417 0.001076567 0.001008855 3 6 -0.000714207 0.000288557 -0.000540308 4 6 0.000579625 -0.000469365 0.000255742 5 6 0.000679193 0.000563833 0.000307659 6 6 -0.000997127 -0.000273629 -0.000521350 7 6 -0.000558720 0.000375182 0.000511576 8 6 -0.000025508 -0.001280165 0.000677876 9 1 -0.000050159 0.000032002 -0.000036972 10 1 0.000035454 -0.000046886 0.000071380 11 1 0.000045396 0.000047379 0.000058521 12 1 -0.000067746 -0.000038179 -0.000057707 13 1 0.000428148 0.000368439 -0.000066371 14 1 0.000144772 -0.000150428 -0.000120340 15 16 -0.000572216 0.000077220 -0.000689610 16 8 0.000249802 -0.000031637 0.000150972 17 8 0.001283284 0.000040670 -0.000578953 18 1 -0.000133953 0.000155966 -0.000501274 19 1 -0.000221941 0.000005803 -0.000366134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283284 RMS 0.000485794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000996563 RMS 0.000274386 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 10 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05521 0.00422 0.00456 0.00897 0.01139 Eigenvalues --- 0.01215 0.01330 0.01658 0.01796 0.02095 Eigenvalues --- 0.02283 0.02668 0.02754 0.02962 0.03119 Eigenvalues --- 0.03583 0.03616 0.03763 0.04730 0.05106 Eigenvalues --- 0.05392 0.05502 0.05577 0.06603 0.10426 Eigenvalues --- 0.10507 0.10912 0.11342 0.11505 0.11617 Eigenvalues --- 0.15020 0.15429 0.16072 0.25649 0.25708 Eigenvalues --- 0.26171 0.26292 0.26957 0.27037 0.27694 Eigenvalues --- 0.28133 0.30966 0.36937 0.39256 0.48500 Eigenvalues --- 0.49610 0.51304 0.52058 0.53510 0.54089 Eigenvalues --- 0.71003 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D9 1 -0.61181 -0.53087 -0.23007 -0.21411 0.20443 D12 A31 A28 A22 D50 1 0.19247 0.17127 0.13977 0.11341 -0.08986 RFO step: Lambda0=2.843686981D-05 Lambda=-5.35896216D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04642122 RMS(Int)= 0.00124729 Iteration 2 RMS(Cart)= 0.00138727 RMS(Int)= 0.00021053 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00021053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75428 0.00035 0.00000 0.00519 0.00495 2.75923 R2 2.75639 -0.00042 0.00000 -0.00453 -0.00457 2.75182 R3 2.59792 -0.00012 0.00000 -0.00098 -0.00103 2.59689 R4 2.75596 -0.00025 0.00000 -0.00373 -0.00377 2.75219 R5 2.59885 -0.00064 0.00000 -0.00589 -0.00598 2.59286 R6 2.55903 0.00078 0.00000 0.00395 0.00399 2.56302 R7 2.05976 0.00003 0.00000 -0.00021 -0.00021 2.05955 R8 2.73622 -0.00013 0.00000 -0.00071 -0.00062 2.73560 R9 2.05885 0.00003 0.00000 0.00010 0.00010 2.05895 R10 2.55878 0.00095 0.00000 0.00465 0.00470 2.56347 R11 2.05887 0.00003 0.00000 0.00005 0.00005 2.05893 R12 2.05972 0.00004 0.00000 -0.00008 -0.00008 2.05963 R13 2.05236 -0.00015 0.00000 -0.00061 -0.00061 2.05174 R14 4.46912 -0.00087 0.00000 0.00970 0.00981 4.47892 R15 2.04988 -0.00007 0.00000 -0.00262 -0.00262 2.04726 R16 2.05178 0.00002 0.00000 0.00037 0.00037 2.05215 R17 4.47823 -0.00100 0.00000 0.00511 0.00518 4.48341 R18 2.04878 0.00004 0.00000 -0.00017 -0.00017 2.04860 R19 2.69771 -0.00029 0.00000 -0.00382 -0.00382 2.69389 R20 2.69080 -0.00022 0.00000 -0.00031 -0.00031 2.69049 A1 2.05830 0.00009 0.00000 0.00116 0.00125 2.05955 A2 2.09855 -0.00005 0.00000 -0.01109 -0.01165 2.08690 A3 2.11144 -0.00003 0.00000 0.00954 0.01001 2.12145 A4 2.05830 0.00010 0.00000 0.00185 0.00195 2.06025 A5 2.09815 -0.00002 0.00000 -0.01354 -0.01417 2.08398 A6 2.11117 -0.00006 0.00000 0.01293 0.01342 2.12459 A7 2.12073 -0.00004 0.00000 -0.00258 -0.00271 2.11802 A8 2.04387 -0.00004 0.00000 0.00023 0.00029 2.04416 A9 2.11838 0.00008 0.00000 0.00245 0.00250 2.12088 A10 2.10374 -0.00006 0.00000 0.00107 0.00107 2.10480 A11 2.12285 0.00010 0.00000 0.00064 0.00064 2.12349 A12 2.05659 -0.00004 0.00000 -0.00170 -0.00171 2.05488 A13 2.10374 -0.00005 0.00000 0.00120 0.00121 2.10494 A14 2.05657 -0.00005 0.00000 -0.00171 -0.00171 2.05486 A15 2.12286 0.00010 0.00000 0.00051 0.00051 2.12337 A16 2.12069 -0.00004 0.00000 -0.00231 -0.00242 2.11827 A17 2.04400 -0.00007 0.00000 0.00014 0.00019 2.04419 A18 2.11831 0.00011 0.00000 0.00223 0.00229 2.12060 A19 2.17381 -0.00003 0.00000 -0.01437 -0.01451 2.15930 A20 1.60885 -0.00037 0.00000 -0.01826 -0.01866 1.59019 A21 2.10805 0.00001 0.00000 0.01025 0.01039 2.11844 A22 1.43944 0.00021 0.00000 0.00230 0.00221 1.44166 A23 1.95022 0.00002 0.00000 0.00764 0.00763 1.95784 A24 1.97348 0.00020 0.00000 0.00336 0.00363 1.97711 A25 2.16954 0.00018 0.00000 0.00060 0.00054 2.17008 A26 1.60775 -0.00026 0.00000 -0.01737 -0.01789 1.58986 A27 2.11010 -0.00013 0.00000 0.00555 0.00572 2.11582 A28 1.43684 0.00020 0.00000 0.01095 0.01108 1.44793 A29 1.95388 -0.00008 0.00000 -0.00489 -0.00497 1.94891 A30 1.97177 0.00025 0.00000 0.00435 0.00465 1.97642 A31 1.28757 0.00026 0.00000 -0.01746 -0.01826 1.26931 A32 1.83970 -0.00007 0.00000 0.02477 0.02500 1.86470 A33 2.01728 -0.00044 0.00000 -0.03033 -0.03109 1.98618 A34 1.83637 -0.00004 0.00000 0.03142 0.03161 1.86798 A35 2.02319 -0.00049 0.00000 -0.03736 -0.03797 1.98522 A36 2.23089 0.00060 0.00000 0.01602 0.01636 2.24725 D1 -0.00163 0.00005 0.00000 0.00321 0.00322 0.00159 D2 -2.95640 -0.00008 0.00000 -0.00564 -0.00556 -2.96196 D3 2.95721 0.00008 0.00000 0.00193 0.00194 2.95915 D4 0.00243 -0.00005 0.00000 -0.00692 -0.00683 -0.00440 D5 -0.03023 0.00005 0.00000 0.00451 0.00448 -0.02576 D6 3.13167 0.00001 0.00000 0.00112 0.00108 3.13275 D7 -2.98765 0.00002 0.00000 0.00807 0.00818 -2.97948 D8 0.17425 -0.00002 0.00000 0.00468 0.00478 0.17903 D9 0.66367 -0.00008 0.00000 -0.03948 -0.03941 0.62426 D10 -0.77381 -0.00008 0.00000 -0.03045 -0.03034 -0.80414 D11 -2.84431 -0.00006 0.00000 -0.02555 -0.02542 -2.86973 D12 -2.66631 -0.00004 0.00000 -0.04178 -0.04177 -2.70808 D13 2.17939 -0.00004 0.00000 -0.03275 -0.03269 2.14670 D14 0.10889 -0.00002 0.00000 -0.02785 -0.02777 0.08112 D15 0.03269 -0.00012 0.00000 -0.00961 -0.00958 0.02311 D16 -3.13013 -0.00005 0.00000 -0.00446 -0.00445 -3.13457 D17 2.98600 0.00001 0.00000 -0.00367 -0.00371 2.98229 D18 -0.17682 0.00008 0.00000 0.00147 0.00142 -0.17539 D19 -0.66505 0.00012 0.00000 0.03865 0.03868 -0.62638 D20 0.76875 0.00017 0.00000 0.04001 0.03982 0.80857 D21 2.83713 0.00025 0.00000 0.03518 0.03503 2.87216 D22 2.66909 -0.00003 0.00000 0.03085 0.03095 2.70004 D23 -2.18029 0.00003 0.00000 0.03220 0.03210 -2.14819 D24 -0.11191 0.00010 0.00000 0.02738 0.02731 -0.08460 D25 -0.03260 0.00010 0.00000 0.00826 0.00823 -0.02437 D26 3.11441 0.00009 0.00000 0.00753 0.00751 3.12192 D27 3.13112 0.00003 0.00000 0.00293 0.00290 3.13403 D28 -0.00505 0.00002 0.00000 0.00219 0.00219 -0.00287 D29 -0.00015 0.00001 0.00000 -0.00020 -0.00021 -0.00035 D30 -3.13635 -0.00001 0.00000 -0.00103 -0.00101 -3.13736 D31 3.13623 0.00002 0.00000 0.00051 0.00049 3.13672 D32 0.00003 0.00000 0.00000 -0.00032 -0.00031 -0.00028 D33 0.03195 -0.00009 0.00000 -0.00623 -0.00620 0.02575 D34 -3.13082 -0.00004 0.00000 -0.00272 -0.00268 -3.13350 D35 -3.11525 -0.00006 0.00000 -0.00537 -0.00536 -3.12061 D36 0.00517 -0.00002 0.00000 -0.00186 -0.00184 0.00333 D37 0.85309 0.00023 0.00000 0.04006 0.04021 0.89329 D38 2.62865 0.00026 0.00000 0.06371 0.06370 2.69234 D39 -1.09177 0.00061 0.00000 0.08494 0.08461 -1.00716 D40 -1.32110 0.00022 0.00000 0.05223 0.05239 -1.26871 D41 0.45446 0.00025 0.00000 0.07587 0.07588 0.53034 D42 3.01722 0.00060 0.00000 0.09711 0.09680 3.11402 D43 3.03392 0.00010 0.00000 0.04293 0.04311 3.07703 D44 -1.47371 0.00014 0.00000 0.06657 0.06660 -1.40710 D45 1.08906 0.00049 0.00000 0.08781 0.08752 1.17658 D46 -0.85217 -0.00035 0.00000 -0.04432 -0.04452 -0.89669 D47 -2.63207 -0.00033 0.00000 -0.05936 -0.05933 -2.69140 D48 1.08535 -0.00067 0.00000 -0.08072 -0.08034 1.00500 D49 1.31797 -0.00014 0.00000 -0.04184 -0.04212 1.27585 D50 -0.46193 -0.00012 0.00000 -0.05688 -0.05693 -0.51886 D51 -3.02769 -0.00047 0.00000 -0.07824 -0.07794 -3.10564 D52 -3.03415 -0.00014 0.00000 -0.04268 -0.04291 -3.07705 D53 1.46914 -0.00013 0.00000 -0.05773 -0.05771 1.41143 D54 -1.09663 -0.00047 0.00000 -0.07909 -0.07873 -1.17535 Item Value Threshold Converged? Maximum Force 0.000997 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.289968 0.001800 NO RMS Displacement 0.046830 0.001200 NO Predicted change in Energy=-2.810900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780483 -0.727619 -0.450542 2 6 0 0.783085 0.732484 -0.442937 3 6 0 1.962199 1.412415 0.075202 4 6 0 3.041307 0.718015 0.514356 5 6 0 3.038587 -0.729583 0.507664 6 6 0 1.956625 -1.416122 0.062466 7 6 0 -0.384624 -1.402282 -0.725892 8 6 0 -0.378518 1.409620 -0.716396 9 1 0 1.945355 2.502139 0.080100 10 1 0 3.933051 1.221703 0.886118 11 1 0 3.928530 -1.240007 0.874485 12 1 0 1.935923 -2.505827 0.057926 13 1 0 -1.126570 -1.057351 -1.439587 14 1 0 -1.123368 1.082520 -1.435765 15 16 0 -1.599214 -0.000656 0.749846 16 8 0 -2.951777 -0.000323 0.299565 17 8 0 -1.104218 -0.005662 2.084765 18 1 0 -0.483354 2.462995 -0.482670 19 1 0 -0.492586 -2.456554 -0.501102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460124 0.000000 3 C 2.500521 1.456395 0.000000 4 C 2.851703 2.452792 1.356289 0.000000 5 C 2.452997 2.851065 2.435938 1.447616 0.000000 6 C 1.456202 2.499827 2.828571 2.436243 1.356532 7 C 1.374214 2.449660 3.751247 4.215552 3.700346 8 C 2.445762 1.372084 2.470950 3.699767 4.213208 9 H 3.474168 2.180853 1.089865 2.138408 3.438313 10 H 3.940203 3.453696 2.139676 1.089549 2.179636 11 H 3.453757 3.939562 3.397154 2.179612 1.089536 12 H 2.180735 3.473695 3.918369 3.438511 2.138498 13 H 2.173427 2.800642 4.234953 4.933661 4.609528 14 H 2.805693 2.177795 3.451460 4.613063 4.937864 15 S 2.762673 2.763254 3.890447 4.701742 4.700977 16 O 3.875743 3.877822 5.117942 6.039801 6.038177 17 O 3.240539 3.239760 3.930928 4.491688 4.491563 18 H 3.431958 2.144788 2.719498 4.057370 4.855655 19 H 2.147668 3.435211 4.618119 4.857720 4.058229 6 7 8 9 10 6 C 0.000000 7 C 2.470454 0.000000 8 C 3.747577 2.811925 0.000000 9 H 3.918317 4.617676 2.688567 0.000000 10 H 3.397467 5.303414 4.603585 2.498023 0.000000 11 H 2.139814 4.603351 5.301141 4.309025 2.461742 12 H 1.089912 2.686469 4.613777 5.008025 4.309166 13 H 3.448328 1.085736 2.677411 4.941269 6.016872 14 H 4.239606 2.687732 1.085949 3.705432 5.565778 15 S 3.888447 2.370145 2.372518 4.390503 5.667335 16 O 5.114011 3.099569 3.105121 5.503852 7.016997 17 O 3.930375 3.219962 3.221205 4.428052 5.321396 18 H 4.614999 3.874181 1.084075 2.493365 4.787382 19 H 2.720063 1.083362 3.873843 5.556077 5.919478 11 12 13 14 15 11 H 0.000000 12 H 2.497910 0.000000 13 H 5.562583 3.703983 0.000000 14 H 6.021051 4.946373 2.139876 0.000000 15 S 5.666347 4.387690 2.476613 2.485275 0.000000 16 O 7.014697 5.497776 2.733740 2.743537 1.425545 17 O 5.321366 4.427342 3.677989 3.684919 1.423747 18 H 5.917670 5.552868 3.704356 1.795472 2.972174 19 H 4.787327 2.492508 1.800127 3.714367 2.970005 16 17 18 19 16 O 0.000000 17 O 2.569133 0.000000 18 H 3.573925 3.615447 0.000000 19 H 3.566757 3.614924 4.919592 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 0.653153 -0.729206 -0.655681 2 6 0 0.654584 0.730916 -0.653789 3 6 0 1.795734 1.413750 -0.059986 4 6 0 2.843049 0.721877 0.453787 5 6 0 2.841433 -0.725738 0.452748 6 6 0 1.792294 -1.414818 -0.061696 7 6 0 -0.490411 -1.405796 -1.006326 8 6 0 -0.486214 1.406126 -1.007746 9 1 0 1.778112 2.503473 -0.060619 10 1 0 3.707443 1.227681 0.882861 11 1 0 3.704816 -1.234059 0.880847 12 1 0 1.772432 -2.504548 -0.063242 13 1 0 -1.182647 -1.064240 -1.769851 14 1 0 -1.180665 1.075631 -1.774425 15 16 0 -1.802462 0.000825 0.378422 16 8 0 -3.121549 -0.001604 -0.162119 17 8 0 -1.398694 0.001489 1.743715 18 1 0 -0.607056 2.460348 -0.785866 19 1 0 -0.612829 -2.459240 -0.785098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9965911 0.7040902 0.6591877 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 337.9121506476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\Cheletropic TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.002944 -0.005999 0.000008 Ang= 0.77 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) = 0.405333256612E-02 A.U. after 17 cycles NFock= 16 Conv=0.53D-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 -0.000771989 -0.001054663 0.000305693 2 6 0.000291531 -0.000694931 -0.000367763 3 6 0.001674366 -0.000448689 0.000617895 4 6 -0.001304449 0.001100911 -0.000588695 5 6 -0.001476187 -0.001248264 -0.000629607 6 6 0.002126515 0.000504656 0.000539168 7 6 0.001443168 -0.000081179 -0.000079848 8 6 -0.000438777 0.002610326 -0.000252048 9 1 0.000157448 -0.000061310 0.000063988 10 1 -0.000125429 0.000114234 -0.000038269 11 1 -0.000143033 -0.000114201 -0.000011979 12 1 0.000179450 0.000073253 0.000073420 13 1 -0.000387884 -0.000718979 -0.000356131 14 1 0.000017562 -0.000077093 0.000068531 15 16 -0.001152666 0.000018038 0.000562614 16 8 0.000010758 0.000048303 0.000102083 17 8 -0.000000398 0.000009291 0.000010580 18 1 -0.000041439 0.000085676 0.000047556 19 1 -0.000058547 -0.000065380 -0.000067186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002610326 RMS 0.000727229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001953007 RMS 0.000408803 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 10 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05072 0.00423 0.00597 0.00966 0.01132 Eigenvalues --- 0.01216 0.01333 0.01715 0.01800 0.02229 Eigenvalues --- 0.02296 0.02666 0.02754 0.02963 0.03129 Eigenvalues --- 0.03588 0.03637 0.03988 0.04731 0.04850 Eigenvalues --- 0.05100 0.05450 0.05518 0.06391 0.10385 Eigenvalues --- 0.10417 0.10912 0.11350 0.11482 0.11675 Eigenvalues --- 0.15018 0.15427 0.16079 0.25652 0.25706 Eigenvalues --- 0.26170 0.26298 0.26955 0.27030 0.27696 Eigenvalues --- 0.28133 0.31203 0.36779 0.39228 0.48780 Eigenvalues --- 0.49610 0.51305 0.52042 0.53516 0.54092 Eigenvalues --- 0.71209 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D9 1 -0.61602 -0.53925 -0.23970 -0.21669 0.20034 D12 A31 A28 A22 D10 1 0.17726 0.15663 0.13663 0.09631 0.09008 RFO step: Lambda0=2.772149272D-05 Lambda=-1.43484640D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01233118 RMS(Int)= 0.00007373 Iteration 2 RMS(Cart)= 0.00008501 RMS(Int)= 0.00002614 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75923 0.00118 0.00000 -0.00029 -0.00032 2.75892 R2 2.75182 0.00066 0.00000 0.00204 0.00204 2.75386 R3 2.59689 -0.00022 0.00000 -0.00063 -0.00064 2.59625 R4 2.75219 0.00046 0.00000 0.00185 0.00185 2.75403 R5 2.59286 0.00148 0.00000 0.00564 0.00562 2.59849 R6 2.56302 -0.00169 0.00000 -0.00311 -0.00311 2.55991 R7 2.05955 -0.00006 0.00000 0.00011 0.00011 2.05966 R8 2.73560 0.00050 0.00000 0.00059 0.00060 2.73620 R9 2.05895 -0.00006 0.00000 -0.00004 -0.00004 2.05891 R10 2.56347 -0.00195 0.00000 -0.00378 -0.00377 2.55970 R11 2.05893 -0.00007 0.00000 0.00000 0.00000 2.05893 R12 2.05963 -0.00008 0.00000 0.00002 0.00002 2.05966 R13 2.05174 0.00027 0.00000 0.00093 0.00093 2.05267 R14 4.47892 0.00122 0.00000 -0.00796 -0.00795 4.47098 R15 2.04726 0.00006 0.00000 0.00120 0.00120 2.04846 R16 2.05215 -0.00003 0.00000 -0.00020 -0.00020 2.05195 R17 4.48341 0.00095 0.00000 -0.00099 -0.00098 4.48243 R18 2.04860 0.00010 0.00000 -0.00059 -0.00059 2.04802 R19 2.69389 -0.00004 0.00000 0.00015 0.00015 2.69404 R20 2.69049 0.00001 0.00000 0.00015 0.00015 2.69064 A1 2.05955 -0.00031 0.00000 -0.00041 -0.00040 2.05915 A2 2.08690 0.00021 0.00000 0.00381 0.00375 2.09064 A3 2.12145 0.00010 0.00000 -0.00268 -0.00263 2.11882 A4 2.06025 -0.00037 0.00000 -0.00181 -0.00179 2.05846 A5 2.08398 0.00053 0.00000 0.00859 0.00851 2.09249 A6 2.12459 -0.00017 0.00000 -0.00757 -0.00752 2.11708 A7 2.11802 0.00003 0.00000 0.00154 0.00153 2.11956 A8 2.04416 0.00016 0.00000 0.00022 0.00023 2.04439 A9 2.12088 -0.00019 0.00000 -0.00178 -0.00178 2.11911 A10 2.10480 0.00033 0.00000 -0.00010 -0.00010 2.10471 A11 2.12349 -0.00033 0.00000 -0.00092 -0.00092 2.12257 A12 2.05488 0.00000 0.00000 0.00102 0.00102 2.05590 A13 2.10494 0.00030 0.00000 -0.00033 -0.00033 2.10462 A14 2.05486 0.00002 0.00000 0.00108 0.00108 2.05594 A15 2.12337 -0.00032 0.00000 -0.00075 -0.00075 2.12262 A16 2.11827 0.00003 0.00000 0.00111 0.00110 2.11937 A17 2.04419 0.00019 0.00000 0.00029 0.00029 2.04448 A18 2.12060 -0.00021 0.00000 -0.00140 -0.00140 2.11920 A19 2.15930 0.00029 0.00000 0.00641 0.00636 2.16566 A20 1.59019 -0.00018 0.00000 0.00522 0.00518 1.59537 A21 2.11844 -0.00002 0.00000 -0.00141 -0.00140 2.11704 A22 1.44166 0.00016 0.00000 0.00679 0.00673 1.44839 A23 1.95784 -0.00032 0.00000 -0.00831 -0.00832 1.94953 A24 1.97711 0.00024 0.00000 -0.00070 -0.00066 1.97645 A25 2.17008 -0.00038 0.00000 -0.00571 -0.00571 2.16437 A26 1.58986 -0.00058 0.00000 0.00365 0.00353 1.59339 A27 2.11582 0.00044 0.00000 0.00144 0.00145 2.11727 A28 1.44793 0.00001 0.00000 -0.00361 -0.00358 1.44435 A29 1.94891 0.00000 0.00000 0.00355 0.00354 1.95245 A30 1.97642 0.00034 0.00000 0.00021 0.00027 1.97669 A31 1.26931 0.00061 0.00000 0.00982 0.00975 1.27906 A32 1.86470 0.00027 0.00000 0.00483 0.00481 1.86951 A33 1.98618 -0.00046 0.00000 -0.00646 -0.00643 1.97976 A34 1.86798 0.00009 0.00000 0.00278 0.00277 1.87075 A35 1.98522 -0.00031 0.00000 -0.00451 -0.00449 1.98073 A36 2.24725 0.00005 0.00000 -0.00114 -0.00115 2.24610 D1 0.00159 -0.00002 0.00000 -0.00091 -0.00091 0.00068 D2 -2.96196 0.00006 0.00000 0.00473 0.00478 -2.95719 D3 2.95915 0.00005 0.00000 0.00309 0.00310 2.96225 D4 -0.00440 0.00013 0.00000 0.00874 0.00878 0.00438 D5 -0.02576 0.00003 0.00000 0.00127 0.00127 -0.02449 D6 3.13275 0.00003 0.00000 0.00146 0.00145 3.13420 D7 -2.97948 -0.00005 0.00000 -0.00354 -0.00352 -2.98300 D8 0.17903 -0.00005 0.00000 -0.00335 -0.00333 0.17570 D9 0.62426 0.00028 0.00000 0.01830 0.01833 0.64259 D10 -0.80414 0.00024 0.00000 0.00710 0.00715 -0.79699 D11 -2.86973 0.00007 0.00000 0.00479 0.00481 -2.86491 D12 -2.70808 0.00031 0.00000 0.02273 0.02274 -2.68534 D13 2.14670 0.00026 0.00000 0.01153 0.01157 2.15827 D14 0.08112 0.00010 0.00000 0.00922 0.00923 0.09035 D15 0.02311 0.00000 0.00000 0.00066 0.00066 0.02377 D16 -3.13457 0.00000 0.00000 -0.00042 -0.00042 -3.13500 D17 2.98229 -0.00001 0.00000 -0.00337 -0.00337 2.97892 D18 -0.17539 -0.00001 0.00000 -0.00445 -0.00446 -0.17985 D19 -0.62638 0.00001 0.00000 -0.01816 -0.01816 -0.64453 D20 0.80857 -0.00035 0.00000 -0.01961 -0.01967 0.78890 D21 2.87216 -0.00019 0.00000 -0.01631 -0.01635 2.85581 D22 2.70004 0.00012 0.00000 -0.01299 -0.01296 2.68708 D23 -2.14819 -0.00024 0.00000 -0.01445 -0.01447 -2.16266 D24 -0.08460 -0.00008 0.00000 -0.01114 -0.01115 -0.09575 D25 -0.02437 -0.00001 0.00000 -0.00070 -0.00071 -0.02507 D26 3.12192 0.00001 0.00000 -0.00026 -0.00026 3.12166 D27 3.13403 -0.00001 0.00000 0.00041 0.00040 3.13443 D28 -0.00287 0.00001 0.00000 0.00085 0.00085 -0.00202 D29 -0.00035 0.00001 0.00000 0.00102 0.00102 0.00066 D30 -3.13736 0.00002 0.00000 0.00111 0.00111 -3.13625 D31 3.13672 -0.00001 0.00000 0.00059 0.00058 3.13731 D32 -0.00028 0.00000 0.00000 0.00068 0.00068 0.00039 D33 0.02575 -0.00002 0.00000 -0.00131 -0.00130 0.02445 D34 -3.13350 -0.00001 0.00000 -0.00149 -0.00148 -3.13498 D35 -3.12061 -0.00003 0.00000 -0.00140 -0.00140 -3.12201 D36 0.00333 -0.00002 0.00000 -0.00158 -0.00158 0.00175 D37 0.89329 -0.00005 0.00000 -0.01281 -0.01283 0.88046 D38 2.69234 0.00012 0.00000 -0.00868 -0.00867 2.68367 D39 -1.00716 -0.00001 0.00000 -0.01249 -0.01247 -1.01964 D40 -1.26871 -0.00036 0.00000 -0.01810 -0.01815 -1.28686 D41 0.53034 -0.00019 0.00000 -0.01398 -0.01398 0.51636 D42 3.11402 -0.00032 0.00000 -0.01779 -0.01779 3.09623 D43 3.07703 -0.00009 0.00000 -0.01182 -0.01185 3.06519 D44 -1.40710 0.00008 0.00000 -0.00769 -0.00768 -1.41478 D45 1.17658 -0.00005 0.00000 -0.01150 -0.01149 1.16509 D46 -0.89669 0.00061 0.00000 0.01888 0.01887 -0.87782 D47 -2.69140 0.00019 0.00000 0.01200 0.01199 -2.67942 D48 1.00500 0.00038 0.00000 0.01606 0.01604 1.02104 D49 1.27585 0.00031 0.00000 0.01284 0.01284 1.28869 D50 -0.51886 -0.00011 0.00000 0.00596 0.00595 -0.51290 D51 -3.10564 0.00007 0.00000 0.01002 0.01000 -3.09563 D52 -3.07705 0.00032 0.00000 0.01522 0.01523 -3.06182 D53 1.41143 -0.00010 0.00000 0.00834 0.00834 1.41977 D54 -1.17535 0.00008 0.00000 0.01240 0.01239 -1.16296 Item Value Threshold Converged? Maximum Force 0.001953 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.048634 0.001800 NO RMS Displacement 0.012315 0.001200 NO Predicted change in Energy=-5.825282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779495 -0.727705 -0.444789 2 6 0 0.782601 0.732242 -0.441018 3 6 0 1.966006 1.411279 0.071227 4 6 0 3.045528 0.718222 0.506394 5 6 0 3.041848 -0.729703 0.503317 6 6 0 1.959143 -1.415245 0.064515 7 6 0 -0.383380 -1.407001 -0.716473 8 6 0 -0.378304 1.420656 -0.704030 9 1 0 1.951721 2.501106 0.073840 10 1 0 3.938729 1.223223 0.872784 11 1 0 3.932311 -1.240832 0.867894 12 1 0 1.939321 -2.504985 0.061936 13 1 0 -1.123703 -1.080865 -1.441347 14 1 0 -1.121885 1.102966 -1.428750 15 16 0 -1.612284 -0.002409 0.737689 16 8 0 -2.961705 -0.000276 0.277845 17 8 0 -1.128246 -0.011445 2.076683 18 1 0 -0.478473 2.471111 -0.456934 19 1 0 -0.487809 -2.460434 -0.483182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459955 0.000000 3 C 2.499866 1.457372 0.000000 4 C 2.851378 2.453289 1.354646 0.000000 5 C 2.452988 2.851885 2.434736 1.447933 0.000000 6 C 1.457282 2.500303 2.826540 2.434579 1.354535 7 C 1.373876 2.451887 3.752704 4.215375 3.698487 8 C 2.454213 1.375060 2.469191 3.698806 4.216536 9 H 3.473947 2.181926 1.089924 2.135930 3.436708 10 H 3.939908 3.453734 2.137637 1.089530 2.180555 11 H 3.453503 3.940424 3.396280 2.180586 1.089538 12 H 2.181901 3.474277 3.916365 3.436611 2.135885 13 H 2.177157 2.814607 4.247937 4.940941 4.610515 14 H 2.816874 2.177181 3.446747 4.610872 4.942493 15 S 2.764944 2.768490 3.904721 4.718900 4.716443 16 O 3.879166 3.882419 5.130060 6.054364 6.051905 17 O 3.241963 3.247033 3.952264 4.518695 4.514539 18 H 3.437304 2.148075 2.716189 4.052062 4.853860 19 H 2.147065 3.436409 4.617222 4.854646 4.053035 6 7 8 9 10 6 C 0.000000 7 C 2.469296 0.000000 8 C 3.754551 2.827689 0.000000 9 H 3.916370 4.620670 2.683555 0.000000 10 H 3.396112 5.303248 4.600227 2.493892 0.000000 11 H 2.137576 4.600328 5.304325 4.307593 2.464068 12 H 1.089923 2.684479 4.622634 5.006121 4.307509 13 H 3.447226 1.086225 2.712354 4.958280 6.024304 14 H 4.250172 2.711579 1.085845 3.695893 5.560695 15 S 3.899276 2.365940 2.371998 4.405725 5.686314 16 O 5.124684 3.100855 3.107586 5.517272 7.033270 17 O 3.943531 3.210003 3.216472 4.450898 5.352384 18 H 4.617104 3.887951 1.083765 2.487662 4.778812 19 H 2.716609 1.083998 3.888911 5.556840 5.916267 11 12 13 14 15 11 H 0.000000 12 H 2.493924 0.000000 13 H 5.560707 3.697309 0.000000 14 H 6.026015 4.960891 2.183868 0.000000 15 S 5.682709 4.396979 2.479915 2.481089 0.000000 16 O 7.029551 5.508198 2.738895 2.741268 1.425623 17 O 5.346195 4.436993 3.676984 3.678316 1.423825 18 H 5.915125 5.556662 3.741915 1.797283 2.971692 19 H 4.780199 2.487991 1.796010 3.740852 2.965950 16 17 18 19 16 O 0.000000 17 O 2.568563 0.000000 18 H 3.579679 3.606176 0.000000 19 H 3.570952 3.600085 4.931625 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 0.654542 -0.725744 -0.650761 2 6 0 0.657479 0.734197 -0.644970 3 6 0 1.804346 1.412427 -0.054517 4 6 0 2.852587 0.718676 0.450423 5 6 0 2.849032 -0.729244 0.445300 6 6 0 1.797772 -1.414086 -0.065199 7 6 0 -0.487794 -1.404536 -0.999821 8 6 0 -0.483384 1.423103 -0.983538 9 1 0 1.789984 2.502253 -0.051497 10 1 0 3.719551 1.223094 0.875877 11 1 0 3.713323 -1.240952 0.867495 12 1 0 1.778100 -2.503818 -0.070448 13 1 0 -1.178392 -1.077394 -1.771792 14 1 0 -1.177281 1.106419 -1.756375 15 16 0 -1.810353 -0.001575 0.371387 16 8 0 -3.126304 0.001321 -0.176940 17 8 0 -1.416188 -0.012344 1.739523 18 1 0 -0.599658 2.473265 -0.742318 19 1 0 -0.607530 -2.458243 -0.775286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0039928 0.7015771 0.6551301 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 337.7310928561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\Cheletropic TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002853 0.000781 0.000163 Ang= -0.34 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) = 0.400695341079E-02 A.U. after 16 cycles NFock= 15 Conv=0.20D-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 0.000110406 0.000254089 -0.000077374 2 6 -0.000796928 0.000730805 0.000361184 3 6 -0.000127985 0.000222682 -0.000132580 4 6 0.000211337 -0.000025328 0.000099631 5 6 0.000318334 0.000108878 0.000111911 6 6 -0.000242218 -0.000282614 -0.000152402 7 6 -0.000354310 -0.000254269 -0.000447009 8 6 0.000721642 -0.000979106 -0.000017972 9 1 -0.000032170 0.000013218 0.000008587 10 1 0.000031012 -0.000018573 -0.000000571 11 1 0.000034506 0.000020689 -0.000001110 12 1 -0.000047449 -0.000015518 0.000011915 13 1 0.000008277 -0.000000659 0.000089997 14 1 -0.000088884 0.000102242 0.000049696 15 16 0.000083564 0.000091509 -0.000076711 16 8 0.000026314 0.000012334 0.000061270 17 8 -0.000100241 0.000004745 0.000069339 18 1 0.000162721 -0.000017206 -0.000077562 19 1 0.000082073 0.000032080 0.000119759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979106 RMS 0.000258532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000958223 RMS 0.000127144 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 10 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04930 0.00425 0.00439 0.01042 0.01163 Eigenvalues --- 0.01220 0.01332 0.01617 0.01898 0.02284 Eigenvalues --- 0.02285 0.02666 0.02754 0.02967 0.03128 Eigenvalues --- 0.03580 0.03638 0.04171 0.04531 0.04799 Eigenvalues --- 0.05104 0.05465 0.05538 0.06338 0.10394 Eigenvalues --- 0.10530 0.10912 0.11357 0.11489 0.11701 Eigenvalues --- 0.15023 0.15429 0.16094 0.25654 0.25707 Eigenvalues --- 0.26181 0.26305 0.26955 0.27063 0.27698 Eigenvalues --- 0.28133 0.31342 0.37108 0.39212 0.48877 Eigenvalues --- 0.49611 0.51304 0.52082 0.53527 0.54092 Eigenvalues --- 0.71316 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D9 1 -0.61649 -0.53323 -0.24374 -0.21892 0.20248 D12 A31 A28 A22 D10 1 0.17701 0.15416 0.13665 0.09442 0.09221 RFO step: Lambda0=2.129003856D-08 Lambda=-1.68226923D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00567559 RMS(Int)= 0.00001682 Iteration 2 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75892 0.00003 0.00000 -0.00042 -0.00042 2.75849 R2 2.75386 0.00007 0.00000 0.00033 0.00033 2.75419 R3 2.59625 0.00026 0.00000 0.00098 0.00098 2.59723 R4 2.75403 0.00009 0.00000 0.00017 0.00017 2.75420 R5 2.59849 -0.00096 0.00000 -0.00348 -0.00348 2.59501 R6 2.55991 0.00030 0.00000 0.00059 0.00059 2.56050 R7 2.05966 0.00001 0.00000 -0.00002 -0.00002 2.05964 R8 2.73620 0.00011 0.00000 0.00027 0.00027 2.73647 R9 2.05891 0.00002 0.00000 0.00000 0.00000 2.05892 R10 2.55970 0.00044 0.00000 0.00098 0.00098 2.56068 R11 2.05893 0.00002 0.00000 -0.00002 -0.00002 2.05891 R12 2.05966 0.00002 0.00000 -0.00001 -0.00001 2.05965 R13 2.05267 -0.00007 0.00000 -0.00107 -0.00107 2.05159 R14 4.47098 0.00003 0.00000 0.00929 0.00929 4.48027 R15 2.04846 -0.00001 0.00000 0.00010 0.00010 2.04856 R16 2.05195 0.00000 0.00000 0.00011 0.00011 2.05206 R17 4.48243 -0.00007 0.00000 -0.00687 -0.00687 4.47556 R18 2.04802 -0.00005 0.00000 0.00083 0.00083 2.04885 R19 2.69404 -0.00004 0.00000 0.00017 0.00017 2.69421 R20 2.69064 0.00003 0.00000 -0.00004 -0.00004 2.69060 A1 2.05915 0.00003 0.00000 -0.00031 -0.00031 2.05884 A2 2.09064 -0.00003 0.00000 0.00167 0.00166 2.09230 A3 2.11882 0.00000 0.00000 -0.00135 -0.00135 2.11747 A4 2.05846 0.00009 0.00000 0.00078 0.00077 2.05923 A5 2.09249 -0.00007 0.00000 -0.00147 -0.00148 2.09101 A6 2.11708 0.00000 0.00000 0.00165 0.00165 2.11872 A7 2.11956 -0.00003 0.00000 -0.00035 -0.00035 2.11920 A8 2.04439 -0.00001 0.00000 -0.00012 -0.00012 2.04427 A9 2.11911 0.00004 0.00000 0.00047 0.00047 2.11958 A10 2.10471 -0.00002 0.00000 -0.00011 -0.00011 2.10460 A11 2.12257 0.00004 0.00000 0.00037 0.00037 2.12293 A12 2.05590 -0.00002 0.00000 -0.00025 -0.00025 2.05565 A13 2.10462 -0.00002 0.00000 0.00005 0.00005 2.10466 A14 2.05594 -0.00002 0.00000 -0.00031 -0.00031 2.05563 A15 2.12262 0.00004 0.00000 0.00026 0.00026 2.12289 A16 2.11937 -0.00005 0.00000 -0.00006 -0.00006 2.11931 A17 2.04448 -0.00002 0.00000 -0.00024 -0.00024 2.04424 A18 2.11920 0.00006 0.00000 0.00030 0.00030 2.11950 A19 2.16566 -0.00003 0.00000 0.00227 0.00226 2.16792 A20 1.59537 -0.00009 0.00000 -0.00010 -0.00011 1.59526 A21 2.11704 0.00002 0.00000 -0.00273 -0.00273 2.11431 A22 1.44839 0.00001 0.00000 -0.00302 -0.00302 1.44537 A23 1.94953 0.00003 0.00000 0.00218 0.00218 1.95171 A24 1.97645 0.00000 0.00000 -0.00120 -0.00120 1.97525 A25 2.16437 0.00020 0.00000 0.00505 0.00505 2.16942 A26 1.59339 0.00021 0.00000 0.00313 0.00313 1.59652 A27 2.11727 -0.00023 0.00000 -0.00363 -0.00363 2.11364 A28 1.44435 -0.00005 0.00000 0.00113 0.00111 1.44546 A29 1.95245 0.00000 0.00000 -0.00247 -0.00247 1.94999 A30 1.97669 -0.00001 0.00000 0.00013 0.00014 1.97683 A31 1.27906 -0.00014 0.00000 -0.00075 -0.00075 1.27830 A32 1.86951 -0.00002 0.00000 -0.00341 -0.00341 1.86610 A33 1.97976 0.00015 0.00000 0.00523 0.00523 1.98499 A34 1.87075 0.00010 0.00000 -0.00384 -0.00385 1.86690 A35 1.98073 0.00001 0.00000 0.00468 0.00468 1.98541 A36 2.24610 -0.00010 0.00000 -0.00162 -0.00161 2.24449 D1 0.00068 0.00002 0.00000 -0.00022 -0.00022 0.00046 D2 -2.95719 -0.00008 0.00000 -0.00615 -0.00615 -2.96334 D3 2.96225 0.00005 0.00000 -0.00037 -0.00038 2.96187 D4 0.00438 -0.00005 0.00000 -0.00630 -0.00630 -0.00192 D5 -0.02449 -0.00001 0.00000 -0.00042 -0.00042 -0.02491 D6 3.13420 -0.00001 0.00000 -0.00024 -0.00024 3.13396 D7 -2.98300 -0.00004 0.00000 -0.00060 -0.00059 -2.98359 D8 0.17570 -0.00003 0.00000 -0.00042 -0.00042 0.17528 D9 0.64259 -0.00006 0.00000 0.00274 0.00274 0.64532 D10 -0.79699 -0.00002 0.00000 0.00661 0.00661 -0.79038 D11 -2.86491 0.00003 0.00000 0.00913 0.00913 -2.85579 D12 -2.68534 -0.00003 0.00000 0.00271 0.00270 -2.68264 D13 2.15827 0.00001 0.00000 0.00657 0.00657 2.16484 D14 0.09035 0.00006 0.00000 0.00909 0.00909 0.09944 D15 0.02377 -0.00002 0.00000 0.00033 0.00033 0.02411 D16 -3.13500 -0.00002 0.00000 -0.00005 -0.00006 -3.13505 D17 2.97892 0.00008 0.00000 0.00600 0.00601 2.98493 D18 -0.17985 0.00007 0.00000 0.00562 0.00562 -0.17423 D19 -0.64453 0.00006 0.00000 0.00184 0.00184 -0.64270 D20 0.78890 0.00012 0.00000 0.00497 0.00497 0.79388 D21 2.85581 0.00017 0.00000 0.00605 0.00605 2.86187 D22 2.68708 -0.00006 0.00000 -0.00418 -0.00419 2.68290 D23 -2.16266 0.00001 0.00000 -0.00105 -0.00105 -2.16371 D24 -0.09575 0.00006 0.00000 0.00003 0.00003 -0.09572 D25 -0.02507 0.00001 0.00000 0.00019 0.00019 -0.02489 D26 3.12166 0.00000 0.00000 -0.00071 -0.00071 3.12095 D27 3.13443 0.00001 0.00000 0.00059 0.00060 3.13503 D28 -0.00202 0.00000 0.00000 -0.00030 -0.00030 -0.00232 D29 0.00066 0.00000 0.00000 -0.00084 -0.00084 -0.00018 D30 -3.13625 -0.00001 0.00000 -0.00108 -0.00108 -3.13732 D31 3.13731 0.00001 0.00000 0.00003 0.00003 3.13733 D32 0.00039 0.00000 0.00000 -0.00021 -0.00021 0.00018 D33 0.02445 0.00000 0.00000 0.00095 0.00095 0.02540 D34 -3.13498 0.00000 0.00000 0.00076 0.00076 -3.13422 D35 -3.12201 0.00001 0.00000 0.00120 0.00120 -3.12081 D36 0.00175 0.00001 0.00000 0.00101 0.00101 0.00276 D37 0.88046 -0.00010 0.00000 -0.00350 -0.00350 0.87696 D38 2.68367 -0.00003 0.00000 -0.00700 -0.00700 2.67667 D39 -1.01964 -0.00004 0.00000 -0.00751 -0.00752 -1.02715 D40 -1.28686 -0.00008 0.00000 -0.00597 -0.00597 -1.29282 D41 0.51636 0.00000 0.00000 -0.00947 -0.00947 0.50689 D42 3.09623 -0.00002 0.00000 -0.00998 -0.00998 3.08625 D43 3.06519 -0.00012 0.00000 -0.00706 -0.00706 3.05812 D44 -1.41478 -0.00005 0.00000 -0.01056 -0.01056 -1.42535 D45 1.16509 -0.00006 0.00000 -0.01107 -0.01108 1.15401 D46 -0.87782 -0.00021 0.00000 -0.00075 -0.00076 -0.87858 D47 -2.67942 -0.00013 0.00000 0.00218 0.00217 -2.67724 D48 1.02104 -0.00010 0.00000 0.00396 0.00396 1.02500 D49 1.28869 -0.00003 0.00000 0.00385 0.00385 1.29254 D50 -0.51290 0.00005 0.00000 0.00678 0.00678 -0.50612 D51 -3.09563 0.00007 0.00000 0.00856 0.00857 -3.08706 D52 -3.06182 -0.00006 0.00000 0.00163 0.00163 -3.06020 D53 1.41977 0.00003 0.00000 0.00456 0.00456 1.42433 D54 -1.16296 0.00005 0.00000 0.00635 0.00635 -1.15662 Item Value Threshold Converged? Maximum Force 0.000958 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.031333 0.001800 NO RMS Displacement 0.005677 0.001200 NO Predicted change in Energy=-8.416152D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779883 -0.727916 -0.443975 2 6 0 0.781985 0.731793 -0.436416 3 6 0 1.965548 1.411359 0.075016 4 6 0 3.047097 0.718266 0.506043 5 6 0 3.045075 -0.729790 0.498787 6 6 0 1.961490 -1.415637 0.061026 7 6 0 -0.382506 -1.409556 -0.714482 8 6 0 -0.377785 1.417433 -0.702046 9 1 0 1.949636 2.501144 0.080056 10 1 0 3.940916 1.223000 0.871295 11 1 0 3.937417 -1.240631 0.859114 12 1 0 1.942396 -2.505377 0.055908 13 1 0 -1.125150 -1.086941 -1.437703 14 1 0 -1.121739 1.103326 -1.428035 15 16 0 -1.616444 0.001735 0.736939 16 8 0 -2.962395 0.005501 0.266771 17 8 0 -1.144826 -0.004912 2.080348 18 1 0 -0.475540 2.468933 -0.456508 19 1 0 -0.484141 -2.461824 -0.474536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459731 0.000000 3 C 2.500330 1.457461 0.000000 4 C 2.852058 2.453394 1.354958 0.000000 5 C 2.453548 2.851738 2.435053 1.448076 0.000000 6 C 1.457457 2.500027 2.827033 2.435184 1.355056 7 C 1.374393 2.453312 3.754228 4.216573 3.698975 8 C 2.451391 1.373218 2.468820 3.698396 4.215275 9 H 3.474156 2.181915 1.089913 2.136478 3.437188 10 H 3.940576 3.454018 2.138135 1.089532 2.180524 11 H 3.454120 3.940255 3.396488 2.180506 1.089527 12 H 2.181899 3.473932 3.916850 3.437274 2.136527 13 H 2.178428 2.819138 4.252321 4.944145 4.611760 14 H 2.817444 2.178419 3.447519 4.611737 4.943207 15 S 2.769356 2.768070 3.905873 4.723912 4.724575 16 O 3.879137 3.878447 5.128140 6.056341 6.056746 17 O 3.255680 3.254142 3.962526 4.535818 4.536745 18 H 3.434543 2.144627 2.712911 4.049729 4.851716 19 H 2.145956 3.435654 4.615683 4.852231 4.050020 6 7 8 9 10 6 C 0.000000 7 C 2.468961 0.000000 8 C 3.752435 2.827021 0.000000 9 H 3.916845 4.622094 2.683841 0.000000 10 H 3.396626 5.304434 4.600477 2.494977 0.000000 11 H 2.138191 4.600704 5.303159 4.308026 2.463664 12 H 1.089919 2.683187 4.620191 5.006584 4.308101 13 H 3.446967 1.085657 2.715075 4.963089 6.027631 14 H 4.250738 2.714811 1.085905 3.696157 5.561629 15 S 3.907354 2.370859 2.368365 4.404028 5.691555 16 O 5.128996 3.101785 3.100381 5.512816 7.035869 17 O 3.964468 3.219508 3.217629 4.456140 5.369763 18 H 4.614849 3.888172 1.084203 2.484032 4.777080 19 H 2.713383 1.084053 3.887378 5.555348 5.913571 11 12 13 14 15 11 H 0.000000 12 H 2.494961 0.000000 13 H 5.561347 3.694953 0.000000 14 H 6.026629 4.961224 2.190291 0.000000 15 S 5.692432 4.406218 2.481060 2.478981 0.000000 16 O 7.036414 5.514158 2.733885 2.732324 1.425712 17 O 5.370998 4.458882 3.680742 3.679331 1.423803 18 H 5.913198 5.554524 3.745527 1.796196 2.968677 19 H 4.777040 2.484220 1.796911 3.745128 2.969664 16 17 18 19 16 O 0.000000 17 O 2.567631 0.000000 18 H 3.574364 3.606036 0.000000 19 H 3.574768 3.605600 4.930797 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 0.657827 -0.730979 -0.643808 2 6 0 0.657171 0.728751 -0.645082 3 6 0 1.802993 1.413685 -0.060147 4 6 0 2.854499 0.725306 0.446193 5 6 0 2.855197 -0.722769 0.447704 6 6 0 1.804233 -1.413346 -0.057029 7 6 0 -0.482912 -1.416496 -0.986935 8 6 0 -0.483387 1.410521 -0.991558 9 1 0 1.785101 2.503448 -0.062864 10 1 0 3.721228 1.233969 0.867053 11 1 0 3.722345 -1.229694 0.869783 12 1 0 1.787202 -2.503132 -0.056721 13 1 0 -1.176234 -1.099686 -1.759972 14 1 0 -1.176850 1.090602 -1.763537 15 16 0 -1.812955 0.001102 0.370405 16 8 0 -3.124606 -0.000582 -0.188366 17 8 0 -1.431852 0.003460 1.742255 18 1 0 -0.598899 2.463287 -0.759532 19 1 0 -0.598681 -2.467496 -0.747838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0047235 0.7000339 0.6537035 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 337.6349617601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\Cheletropic TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003856 0.000677 -0.000494 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) = 0.400574394587E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-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 -0.000280300 -0.000457818 0.000121636 2 6 0.000562123 -0.000433791 -0.000083897 3 6 0.000138455 -0.000051964 0.000108376 4 6 -0.000125356 0.000045045 -0.000093152 5 6 -0.000214190 -0.000107925 -0.000084752 6 6 0.000212916 0.000094604 0.000145171 7 6 0.000392803 0.000111178 0.000155385 8 6 -0.000598085 0.000910850 -0.000212184 9 1 0.000004754 -0.000013850 0.000032336 10 1 -0.000016265 0.000005521 -0.000001381 11 1 -0.000016197 -0.000007420 -0.000007434 12 1 0.000022780 0.000015738 0.000013224 13 1 -0.000043477 0.000099637 0.000052759 14 1 0.000053945 -0.000135508 0.000042797 15 16 -0.000068525 -0.000120807 0.000029659 16 8 -0.000030343 0.000019070 0.000012529 17 8 0.000087964 0.000014239 -0.000020603 18 1 -0.000096951 0.000042515 -0.000041172 19 1 0.000013949 -0.000029314 -0.000169296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000910850 RMS 0.000211536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000810917 RMS 0.000108988 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 10 11 12 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04870 0.00330 0.00424 0.01021 0.01142 Eigenvalues --- 0.01215 0.01332 0.01655 0.01920 0.02280 Eigenvalues --- 0.02422 0.02664 0.02754 0.02971 0.03151 Eigenvalues --- 0.03583 0.03650 0.04109 0.04394 0.04825 Eigenvalues --- 0.05103 0.05474 0.05543 0.06305 0.10386 Eigenvalues --- 0.10592 0.10912 0.11359 0.11480 0.11692 Eigenvalues --- 0.15030 0.15431 0.16119 0.25656 0.25709 Eigenvalues --- 0.26194 0.26309 0.26956 0.27097 0.27699 Eigenvalues --- 0.28133 0.31424 0.37502 0.39202 0.48927 Eigenvalues --- 0.49612 0.51302 0.52140 0.53539 0.54093 Eigenvalues --- 0.71313 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D9 1 -0.60734 -0.54528 -0.24462 -0.21276 0.19743 D12 A31 A28 D41 A22 1 0.17029 0.15131 0.13595 0.09960 0.09806 RFO step: Lambda0=3.272686879D-07 Lambda=-8.31758455D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00362195 RMS(Int)= 0.00000742 Iteration 2 RMS(Cart)= 0.00000806 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75849 0.00021 0.00000 0.00049 0.00048 2.75898 R2 2.75419 0.00003 0.00000 -0.00033 -0.00033 2.75386 R3 2.59723 -0.00033 0.00000 -0.00029 -0.00029 2.59694 R4 2.75420 0.00002 0.00000 -0.00028 -0.00028 2.75392 R5 2.59501 0.00081 0.00000 0.00176 0.00176 2.59676 R6 2.56050 -0.00017 0.00000 0.00001 0.00001 2.56051 R7 2.05964 -0.00001 0.00000 -0.00003 -0.00003 2.05960 R8 2.73647 0.00000 0.00000 -0.00019 -0.00019 2.73628 R9 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R10 2.56068 -0.00028 0.00000 -0.00015 -0.00015 2.56053 R11 2.05891 -0.00001 0.00000 0.00001 0.00001 2.05892 R12 2.05965 -0.00002 0.00000 -0.00004 -0.00004 2.05961 R13 2.05159 0.00002 0.00000 0.00045 0.00045 2.05205 R14 4.48027 0.00004 0.00000 -0.00432 -0.00432 4.47595 R15 2.04856 -0.00001 0.00000 -0.00016 -0.00016 2.04840 R16 2.05206 -0.00003 0.00000 0.00000 0.00000 2.05206 R17 4.47556 0.00011 0.00000 0.00020 0.00020 4.47576 R18 2.04885 0.00004 0.00000 -0.00036 -0.00036 2.04849 R19 2.69421 0.00002 0.00000 -0.00007 -0.00007 2.69413 R20 2.69060 0.00001 0.00000 0.00015 0.00015 2.69075 A1 2.05884 -0.00003 0.00000 0.00022 0.00022 2.05906 A2 2.09230 0.00004 0.00000 -0.00115 -0.00115 2.09115 A3 2.11747 -0.00001 0.00000 0.00100 0.00100 2.11846 A4 2.05923 -0.00007 0.00000 -0.00020 -0.00020 2.05904 A5 2.09101 0.00005 0.00000 0.00014 0.00013 2.09115 A6 2.11872 0.00001 0.00000 -0.00021 -0.00021 2.11852 A7 2.11920 -0.00001 0.00000 -0.00007 -0.00007 2.11913 A8 2.04427 0.00002 0.00000 0.00015 0.00015 2.04442 A9 2.11958 -0.00001 0.00000 -0.00007 -0.00007 2.11950 A10 2.10460 0.00006 0.00000 0.00015 0.00015 2.10475 A11 2.12293 -0.00004 0.00000 -0.00016 -0.00016 2.12278 A12 2.05565 -0.00002 0.00000 0.00001 0.00001 2.05565 A13 2.10466 0.00005 0.00000 0.00008 0.00008 2.10475 A14 2.05563 -0.00001 0.00000 0.00003 0.00003 2.05566 A15 2.12289 -0.00004 0.00000 -0.00011 -0.00011 2.12277 A16 2.11931 0.00000 0.00000 -0.00018 -0.00018 2.11913 A17 2.04424 0.00003 0.00000 0.00018 0.00018 2.04442 A18 2.11950 -0.00003 0.00000 0.00001 0.00001 2.11951 A19 2.16792 0.00005 0.00000 -0.00150 -0.00150 2.16642 A20 1.59526 0.00001 0.00000 -0.00117 -0.00117 1.59409 A21 2.11431 -0.00006 0.00000 0.00129 0.00129 2.11560 A22 1.44537 -0.00007 0.00000 0.00098 0.00098 1.44636 A23 1.95171 0.00001 0.00000 -0.00042 -0.00043 1.95128 A24 1.97525 0.00009 0.00000 0.00177 0.00177 1.97702 A25 2.16942 -0.00015 0.00000 -0.00241 -0.00241 2.16701 A26 1.59652 -0.00026 0.00000 -0.00224 -0.00224 1.59428 A27 2.11364 0.00018 0.00000 0.00164 0.00164 2.11529 A28 1.44546 0.00004 0.00000 0.00044 0.00044 1.44590 A29 1.94999 0.00000 0.00000 0.00086 0.00086 1.95085 A30 1.97683 0.00010 0.00000 0.00107 0.00107 1.97790 A31 1.27830 0.00016 0.00000 0.00039 0.00038 1.27869 A32 1.86610 0.00003 0.00000 0.00248 0.00247 1.86857 A33 1.98499 -0.00011 0.00000 -0.00277 -0.00277 1.98221 A34 1.86690 -0.00009 0.00000 0.00275 0.00275 1.86965 A35 1.98541 0.00000 0.00000 -0.00292 -0.00292 1.98248 A36 2.24449 0.00006 0.00000 0.00027 0.00027 2.24476 D1 0.00046 -0.00002 0.00000 0.00010 0.00010 0.00056 D2 -2.96334 0.00001 0.00000 0.00178 0.00178 -2.96156 D3 2.96187 -0.00001 0.00000 0.00060 0.00060 2.96247 D4 -0.00192 0.00002 0.00000 0.00228 0.00228 0.00035 D5 -0.02491 0.00000 0.00000 -0.00003 -0.00003 -0.02494 D6 3.13396 0.00001 0.00000 -0.00026 -0.00026 3.13370 D7 -2.98359 -0.00001 0.00000 -0.00030 -0.00030 -2.98389 D8 0.17528 -0.00001 0.00000 -0.00053 -0.00053 0.17475 D9 0.64532 -0.00007 0.00000 -0.00292 -0.00292 0.64240 D10 -0.79038 0.00000 0.00000 -0.00342 -0.00341 -0.79380 D11 -2.85579 -0.00009 0.00000 -0.00522 -0.00522 -2.86101 D12 -2.68264 -0.00006 0.00000 -0.00249 -0.00249 -2.68513 D13 2.16484 0.00001 0.00000 -0.00299 -0.00299 2.16185 D14 0.09944 -0.00008 0.00000 -0.00480 -0.00480 0.09464 D15 0.02411 0.00002 0.00000 0.00004 0.00004 0.02414 D16 -3.13505 0.00002 0.00000 0.00053 0.00053 -3.13453 D17 2.98493 0.00000 0.00000 -0.00163 -0.00163 2.98330 D18 -0.17423 0.00000 0.00000 -0.00114 -0.00114 -0.17537 D19 -0.64270 0.00007 0.00000 0.00037 0.00037 -0.64233 D20 0.79388 -0.00005 0.00000 -0.00047 -0.00047 0.79341 D21 2.86187 -0.00005 0.00000 -0.00015 -0.00015 2.86171 D22 2.68290 0.00010 0.00000 0.00211 0.00210 2.68500 D23 -2.16371 -0.00002 0.00000 0.00126 0.00126 -2.16245 D24 -0.09572 -0.00002 0.00000 0.00158 0.00158 -0.09414 D25 -0.02489 -0.00002 0.00000 -0.00025 -0.00025 -0.02514 D26 3.12095 0.00000 0.00000 0.00018 0.00018 3.12114 D27 3.13503 -0.00002 0.00000 -0.00076 -0.00076 3.13427 D28 -0.00232 0.00000 0.00000 -0.00033 -0.00033 -0.00265 D29 -0.00018 0.00000 0.00000 0.00032 0.00032 0.00015 D30 -3.13732 0.00001 0.00000 0.00042 0.00042 -3.13691 D31 3.13733 -0.00001 0.00000 -0.00010 -0.00010 3.13723 D32 0.00018 -0.00001 0.00000 0.00000 0.00000 0.00018 D33 0.02540 0.00001 0.00000 -0.00018 -0.00018 0.02522 D34 -3.13422 0.00000 0.00000 0.00007 0.00007 -3.13415 D35 -3.12081 0.00000 0.00000 -0.00028 -0.00028 -3.12109 D36 0.00276 0.00000 0.00000 -0.00003 -0.00003 0.00273 D37 0.87696 0.00015 0.00000 0.00312 0.00312 0.88008 D38 2.67667 0.00008 0.00000 0.00557 0.00558 2.68225 D39 -1.02715 0.00008 0.00000 0.00574 0.00574 -1.02141 D40 -1.29282 0.00009 0.00000 0.00453 0.00453 -1.28829 D41 0.50689 0.00002 0.00000 0.00699 0.00699 0.51388 D42 3.08625 0.00002 0.00000 0.00715 0.00715 3.09341 D43 3.05812 0.00011 0.00000 0.00454 0.00454 3.06266 D44 -1.42535 0.00004 0.00000 0.00700 0.00700 -1.41835 D45 1.15401 0.00004 0.00000 0.00716 0.00716 1.16118 D46 -0.87858 0.00013 0.00000 -0.00143 -0.00143 -0.88001 D47 -2.67724 0.00004 0.00000 -0.00352 -0.00352 -2.68076 D48 1.02500 0.00007 0.00000 -0.00387 -0.00387 1.02114 D49 1.29254 0.00001 0.00000 -0.00358 -0.00358 1.28896 D50 -0.50612 -0.00008 0.00000 -0.00568 -0.00568 -0.51180 D51 -3.08706 -0.00005 0.00000 -0.00602 -0.00602 -3.09308 D52 -3.06020 0.00003 0.00000 -0.00244 -0.00244 -3.06263 D53 1.42433 -0.00006 0.00000 -0.00453 -0.00453 1.41980 D54 -1.15662 -0.00003 0.00000 -0.00487 -0.00487 -1.16149 Item Value Threshold Converged? Maximum Force 0.000811 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.022650 0.001800 NO RMS Displacement 0.003623 0.001200 NO Predicted change in Energy=-3.994984D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779554 -0.728105 -0.444253 2 6 0 0.781888 0.731866 -0.437985 3 6 0 1.964966 1.411367 0.074225 4 6 0 3.045747 0.718165 0.507014 5 6 0 3.043240 -0.729799 0.501212 6 6 0 1.960125 -1.415772 0.062736 7 6 0 -0.383107 -1.408340 -0.716351 8 6 0 -0.378606 1.418075 -0.703787 9 1 0 1.949380 2.501142 0.078901 10 1 0 3.939211 1.222968 0.873042 11 1 0 3.934880 -1.240612 0.863330 12 1 0 1.940720 -2.505491 0.058776 13 1 0 -1.124544 -1.082485 -1.439718 14 1 0 -1.121722 1.101290 -1.429466 15 16 0 -1.612781 0.000482 0.737356 16 8 0 -2.961452 0.003465 0.275163 17 8 0 -1.132840 -0.006516 2.077896 18 1 0 -0.477627 2.469590 -0.459657 19 1 0 -0.486116 -2.461385 -0.480834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459987 0.000000 3 C 2.500273 1.457311 0.000000 4 C 2.851708 2.453216 1.354962 0.000000 5 C 2.453198 2.851713 2.435074 1.447978 0.000000 6 C 1.457283 2.500263 2.827167 2.435086 1.354975 7 C 1.374240 2.452587 3.753559 4.216121 3.699017 8 C 2.452505 1.374147 2.469348 3.698933 4.215972 9 H 3.474222 2.181867 1.089896 2.136424 3.437129 10 H 3.940227 3.453789 2.138047 1.089532 2.180440 11 H 3.453769 3.940234 3.396504 2.180442 1.089533 12 H 2.181844 3.474211 3.916963 3.437144 2.136441 13 H 2.177641 2.815994 4.249282 4.942006 4.611075 14 H 2.816413 2.177898 3.447446 4.611349 4.942400 15 S 2.765918 2.766006 3.902642 4.719111 4.718856 16 O 3.879160 3.879658 5.127588 6.054006 6.053520 17 O 3.246410 3.246698 3.952404 4.522546 4.522026 18 H 3.435986 2.146284 2.714982 4.051680 4.853438 19 H 2.146512 3.436062 4.616720 4.853806 4.052055 6 7 8 9 10 6 C 0.000000 7 C 2.469365 0.000000 8 C 3.753387 2.826446 0.000000 9 H 3.916962 4.621359 2.684241 0.000000 10 H 3.396517 5.303996 4.600870 2.494758 0.000000 11 H 2.138057 4.600927 5.303832 4.307930 2.463603 12 H 1.089898 2.684163 4.621163 5.006680 4.307946 13 H 3.447264 1.085896 2.711239 4.959595 6.025411 14 H 4.249712 2.711517 1.085903 3.696813 5.561420 15 S 3.902120 2.368573 2.368470 4.401801 5.686607 16 O 5.126527 3.102283 3.103314 5.513001 7.033051 17 O 3.951368 3.214813 3.214979 4.447967 5.356213 18 H 4.616446 3.887565 1.084015 2.486243 4.778976 19 H 2.715302 1.083966 3.887348 5.556222 5.915315 11 12 13 14 15 11 H 0.000000 12 H 2.494774 0.000000 13 H 5.561187 3.696792 0.000000 14 H 6.025831 4.960068 2.183801 0.000000 15 S 5.686187 4.400879 2.480089 2.479523 0.000000 16 O 7.032287 5.511168 2.737578 2.737807 1.425674 17 O 5.355366 4.446177 3.678503 3.678172 1.423882 18 H 5.914906 5.555952 3.741157 1.796562 2.969496 19 H 4.779358 2.486494 1.796778 3.741196 2.968863 16 17 18 19 16 O 0.000000 17 O 2.567833 0.000000 18 H 3.576467 3.605493 0.000000 19 H 3.574116 3.604404 4.931028 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 0.655794 -0.729643 -0.646439 2 6 0 0.656103 0.730343 -0.645809 3 6 0 1.801854 1.413432 -0.058953 4 6 0 2.852310 0.723382 0.447305 5 6 0 2.851784 -0.724596 0.447081 6 6 0 1.800892 -1.413735 -0.059548 7 6 0 -0.485510 -1.412507 -0.992355 8 6 0 -0.484959 1.413939 -0.990708 9 1 0 1.784794 2.503194 -0.059635 10 1 0 3.718973 1.230814 0.869784 11 1 0 3.718002 -1.232789 0.869558 12 1 0 1.782990 -2.503486 -0.060473 13 1 0 -1.177692 -1.090467 -1.764589 14 1 0 -1.177956 1.093333 -1.762817 15 16 0 -1.810446 0.000267 0.371005 16 8 0 -3.125493 -0.000374 -0.179627 17 8 0 -1.420472 -0.000882 1.740443 18 1 0 -0.601110 2.466257 -0.757847 19 1 0 -0.602756 -2.464770 -0.760023 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0044345 0.7012833 0.6548665 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 337.7164628899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\Cheletropic TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001111 -0.000526 0.000130 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400183884813E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-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 -0.000068051 -0.000010954 0.000022930 2 6 0.000011973 -0.000057352 0.000001834 3 6 0.000082243 -0.000022592 0.000043735 4 6 -0.000064626 0.000057189 -0.000048536 5 6 -0.000075562 -0.000064043 -0.000046686 6 6 0.000105584 0.000023166 0.000046930 7 6 0.000079653 0.000040068 -0.000030246 8 6 0.000014979 0.000084298 -0.000083491 9 1 0.000002909 -0.000002697 0.000014523 10 1 -0.000005846 0.000004746 -0.000000044 11 1 -0.000005953 -0.000004916 -0.000000580 12 1 0.000006594 0.000002789 0.000010051 13 1 -0.000030159 -0.000018900 0.000022618 14 1 -0.000002597 -0.000006822 0.000016662 15 16 -0.000055079 -0.000043271 0.000020841 16 8 -0.000011749 0.000018688 0.000011850 17 8 -0.000006471 0.000009630 0.000023451 18 1 0.000001433 -0.000002138 0.000000092 19 1 0.000020727 -0.000006889 -0.000025934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105584 RMS 0.000039104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103682 RMS 0.000019341 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 10 11 12 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04697 0.00403 0.00480 0.00891 0.01074 Eigenvalues --- 0.01214 0.01331 0.01635 0.01907 0.02286 Eigenvalues --- 0.02451 0.02673 0.02754 0.02970 0.03157 Eigenvalues --- 0.03575 0.03672 0.04034 0.04315 0.04833 Eigenvalues --- 0.05103 0.05476 0.05541 0.06243 0.10383 Eigenvalues --- 0.10603 0.10912 0.11357 0.11471 0.11796 Eigenvalues --- 0.15033 0.15433 0.16129 0.25657 0.25709 Eigenvalues --- 0.26206 0.26308 0.26952 0.27128 0.27698 Eigenvalues --- 0.28133 0.31486 0.37768 0.39178 0.49172 Eigenvalues --- 0.49616 0.51303 0.52194 0.53570 0.54093 Eigenvalues --- 0.71456 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D9 1 -0.57989 -0.56169 -0.25916 -0.21340 0.20799 D12 A31 A28 A22 D20 1 0.17765 0.15080 0.12540 0.10293 -0.09121 RFO step: Lambda0=1.842143508D-07 Lambda=-2.87919557D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068855 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75898 -0.00001 0.00000 -0.00017 -0.00017 2.75881 R2 2.75386 0.00004 0.00000 0.00004 0.00004 2.75391 R3 2.59694 -0.00004 0.00000 0.00007 0.00007 2.59701 R4 2.75392 0.00002 0.00000 0.00000 0.00000 2.75392 R5 2.59676 0.00004 0.00000 0.00026 0.00026 2.59703 R6 2.56051 -0.00009 0.00000 -0.00007 -0.00007 2.56043 R7 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R8 2.73628 0.00002 0.00000 0.00000 0.00000 2.73628 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56053 -0.00010 0.00000 -0.00009 -0.00009 2.56044 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05961 0.00000 0.00000 -0.00002 -0.00002 2.05959 R13 2.05205 0.00000 0.00000 0.00003 0.00003 2.05207 R14 4.47595 0.00005 0.00000 -0.00157 -0.00157 4.47439 R15 2.04840 0.00000 0.00000 0.00008 0.00008 2.04848 R16 2.05206 -0.00001 0.00000 -0.00003 -0.00003 2.05203 R17 4.47576 0.00006 0.00000 -0.00044 -0.00044 4.47532 R18 2.04849 0.00000 0.00000 -0.00004 -0.00004 2.04845 R19 2.69413 0.00001 0.00000 0.00008 0.00008 2.69422 R20 2.69075 0.00002 0.00000 0.00009 0.00009 2.69084 A1 2.05906 -0.00001 0.00000 0.00002 0.00002 2.05908 A2 2.09115 0.00000 0.00000 -0.00001 -0.00001 2.09114 A3 2.11846 0.00001 0.00000 0.00003 0.00003 2.11849 A4 2.05904 -0.00001 0.00000 0.00005 0.00005 2.05908 A5 2.09115 0.00000 0.00000 0.00001 0.00001 2.09115 A6 2.11852 0.00001 0.00000 0.00000 0.00000 2.11852 A7 2.11913 -0.00001 0.00000 -0.00007 -0.00007 2.11906 A8 2.04442 0.00001 0.00000 0.00008 0.00008 2.04451 A9 2.11950 -0.00001 0.00000 -0.00001 -0.00001 2.11949 A10 2.10475 0.00001 0.00000 0.00002 0.00002 2.10477 A11 2.12278 -0.00001 0.00000 -0.00005 -0.00005 2.12273 A12 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 A13 2.10475 0.00001 0.00000 0.00003 0.00003 2.10477 A14 2.05566 0.00000 0.00000 0.00002 0.00002 2.05568 A15 2.12277 -0.00001 0.00000 -0.00005 -0.00005 2.12272 A16 2.11913 -0.00001 0.00000 -0.00007 -0.00007 2.11906 A17 2.04442 0.00001 0.00000 0.00009 0.00009 2.04451 A18 2.11951 -0.00001 0.00000 -0.00002 -0.00002 2.11948 A19 2.16642 0.00002 0.00000 0.00038 0.00038 2.16680 A20 1.59409 0.00002 0.00000 0.00042 0.00042 1.59451 A21 2.11560 -0.00002 0.00000 -0.00040 -0.00040 2.11520 A22 1.44636 -0.00002 0.00000 0.00009 0.00009 1.44645 A23 1.95128 -0.00001 0.00000 -0.00027 -0.00027 1.95101 A24 1.97702 0.00001 0.00000 0.00045 0.00045 1.97747 A25 2.16701 -0.00001 0.00000 -0.00020 -0.00020 2.16681 A26 1.59428 -0.00001 0.00000 -0.00002 -0.00002 1.59426 A27 2.11529 0.00001 0.00000 0.00003 0.00003 2.11531 A28 1.44590 -0.00001 0.00000 0.00006 0.00006 1.44596 A29 1.95085 0.00000 0.00000 0.00009 0.00009 1.95094 A30 1.97790 0.00000 0.00000 0.00016 0.00016 1.97806 A31 1.27869 -0.00002 0.00000 0.00033 0.00033 1.27902 A32 1.86857 0.00002 0.00000 0.00038 0.00038 1.86895 A33 1.98221 0.00000 0.00000 0.00013 0.00013 1.98235 A34 1.86965 0.00001 0.00000 -0.00004 -0.00004 1.86961 A35 1.98248 0.00000 0.00000 0.00018 0.00018 1.98267 A36 2.24476 -0.00002 0.00000 -0.00054 -0.00054 2.24421 D1 0.00056 -0.00001 0.00000 -0.00044 -0.00044 0.00012 D2 -2.96156 -0.00001 0.00000 -0.00079 -0.00079 -2.96234 D3 2.96247 0.00001 0.00000 -0.00018 -0.00018 2.96229 D4 0.00035 0.00000 0.00000 -0.00053 -0.00053 -0.00018 D5 -0.02494 0.00000 0.00000 -0.00025 -0.00025 -0.02519 D6 3.13370 0.00000 0.00000 -0.00022 -0.00022 3.13347 D7 -2.98389 -0.00001 0.00000 -0.00051 -0.00051 -2.98440 D8 0.17475 -0.00001 0.00000 -0.00048 -0.00048 0.17427 D9 0.64240 -0.00002 0.00000 0.00094 0.00094 0.64335 D10 -0.79380 0.00000 0.00000 0.00058 0.00058 -0.79322 D11 -2.86101 -0.00003 0.00000 -0.00012 -0.00012 -2.86113 D12 -2.68513 0.00000 0.00000 0.00121 0.00121 -2.68393 D13 2.16185 0.00001 0.00000 0.00084 0.00084 2.16269 D14 0.09464 -0.00002 0.00000 0.00014 0.00014 0.09478 D15 0.02414 0.00001 0.00000 0.00087 0.00087 0.02501 D16 -3.13453 0.00001 0.00000 0.00080 0.00080 -3.13372 D17 2.98330 0.00002 0.00000 0.00122 0.00122 2.98452 D18 -0.17537 0.00001 0.00000 0.00116 0.00116 -0.17421 D19 -0.64233 0.00001 0.00000 -0.00026 -0.00026 -0.64259 D20 0.79341 0.00000 0.00000 -0.00018 -0.00018 0.79322 D21 2.86171 0.00000 0.00000 0.00002 0.00002 2.86173 D22 2.68500 0.00001 0.00000 -0.00063 -0.00063 2.68438 D23 -2.16245 0.00000 0.00000 -0.00055 -0.00055 -2.16299 D24 -0.09414 0.00000 0.00000 -0.00035 -0.00035 -0.09449 D25 -0.02514 -0.00001 0.00000 -0.00060 -0.00060 -0.02574 D26 3.12114 0.00000 0.00000 -0.00042 -0.00042 3.12071 D27 3.13427 0.00000 0.00000 -0.00053 -0.00053 3.13374 D28 -0.00265 0.00000 0.00000 -0.00036 -0.00036 -0.00300 D29 0.00015 0.00000 0.00000 -0.00013 -0.00013 0.00002 D30 -3.13691 0.00000 0.00000 0.00004 0.00004 -3.13687 D31 3.13723 -0.00001 0.00000 -0.00029 -0.00029 3.13694 D32 0.00018 0.00000 0.00000 -0.00013 -0.00013 0.00005 D33 0.02522 0.00001 0.00000 0.00055 0.00055 0.02577 D34 -3.13415 0.00000 0.00000 0.00052 0.00052 -3.13363 D35 -3.12109 0.00000 0.00000 0.00038 0.00038 -3.12071 D36 0.00273 0.00000 0.00000 0.00035 0.00035 0.00308 D37 0.88008 0.00000 0.00000 -0.00035 -0.00035 0.87972 D38 2.68225 0.00000 0.00000 -0.00041 -0.00041 2.68184 D39 -1.02141 0.00001 0.00000 -0.00065 -0.00065 -1.02206 D40 -1.28829 -0.00002 0.00000 -0.00068 -0.00068 -1.28897 D41 0.51388 -0.00002 0.00000 -0.00073 -0.00073 0.51315 D42 3.09341 -0.00001 0.00000 -0.00097 -0.00097 3.09243 D43 3.06266 0.00000 0.00000 -0.00044 -0.00044 3.06223 D44 -1.41835 -0.00001 0.00000 -0.00049 -0.00049 -1.41884 D45 1.16118 0.00000 0.00000 -0.00073 -0.00073 1.16044 D46 -0.88001 0.00001 0.00000 0.00024 0.00024 -0.87976 D47 -2.68076 0.00000 0.00000 -0.00026 -0.00026 -2.68102 D48 1.02114 0.00001 0.00000 0.00048 0.00048 1.02162 D49 1.28896 0.00001 0.00000 0.00004 0.00004 1.28900 D50 -0.51180 -0.00001 0.00000 -0.00046 -0.00046 -0.51225 D51 -3.09308 0.00001 0.00000 0.00028 0.00028 -3.09280 D52 -3.06263 0.00001 0.00000 0.00017 0.00017 -3.06246 D53 1.41980 -0.00001 0.00000 -0.00033 -0.00033 1.41947 D54 -1.16149 0.00001 0.00000 0.00041 0.00041 -1.16108 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002989 0.001800 NO RMS Displacement 0.000688 0.001200 YES Predicted change in Energy=-5.185142D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779514 -0.728045 -0.443668 2 6 0 0.781897 0.731839 -0.437398 3 6 0 1.964972 1.411360 0.074794 4 6 0 3.046069 0.718134 0.506629 5 6 0 3.043666 -0.729831 0.500496 6 6 0 1.960291 -1.415791 0.062798 7 6 0 -0.383261 -1.408246 -0.715557 8 6 0 -0.378595 1.418166 -0.703623 9 1 0 1.949155 2.501120 0.080203 10 1 0 3.939685 1.222945 0.872278 11 1 0 3.935580 -1.240684 0.861889 12 1 0 1.940832 -2.505500 0.059074 13 1 0 -1.124662 -1.083122 -1.439310 14 1 0 -1.121235 1.101367 -1.429762 15 16 0 -1.613244 0.000476 0.736631 16 8 0 -2.961817 0.003831 0.274019 17 8 0 -1.134422 -0.006423 2.077622 18 1 0 -0.477676 2.469668 -0.459553 19 1 0 -0.485831 -2.461359 -0.479962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459899 0.000000 3 C 2.500233 1.457311 0.000000 4 C 2.851626 2.453131 1.354923 0.000000 5 C 2.453128 2.851618 2.435057 1.447980 0.000000 6 C 1.457304 2.500224 2.827180 2.435063 1.354925 7 C 1.374279 2.452535 3.753535 4.216104 3.699035 8 C 2.452553 1.374286 2.469471 3.699065 4.216120 9 H 3.474192 2.181917 1.089889 2.136376 3.437099 10 H 3.940147 3.453703 2.137983 1.089533 2.180460 11 H 3.453698 3.940140 3.396491 2.180460 1.089534 12 H 2.181916 3.474187 3.916966 3.437102 2.136375 13 H 2.177905 2.816537 4.249799 4.942287 4.611141 14 H 2.816376 2.177900 3.447384 4.611172 4.942225 15 S 2.765708 2.765852 3.902852 4.719866 4.719738 16 O 3.879210 3.879627 5.127775 6.054670 6.054369 17 O 3.246659 3.246943 3.953185 4.524324 4.524055 18 H 3.436007 2.146407 2.715155 4.051932 4.853693 19 H 2.146344 3.435907 4.616507 4.853541 4.051770 6 7 8 9 10 6 C 0.000000 7 C 2.469439 0.000000 8 C 3.753545 2.826441 0.000000 9 H 3.916966 4.621314 2.684324 0.000000 10 H 3.396496 5.303984 4.600991 2.494659 0.000000 11 H 2.137984 4.600956 5.304000 4.307901 2.463654 12 H 1.089890 2.684293 4.621321 5.006672 4.307902 13 H 3.447308 1.085909 2.711880 4.960249 6.025695 14 H 4.249661 2.711614 1.085888 3.696836 5.561212 15 S 3.902565 2.367743 2.368235 4.401683 5.687517 16 O 5.127093 3.101963 3.103089 5.512864 7.033838 17 O 3.952605 3.214219 3.214974 4.448135 5.358242 18 H 4.616635 3.887501 1.083994 2.486329 4.779243 19 H 2.715017 1.084008 3.887447 5.556001 5.915052 11 12 13 14 15 11 H 0.000000 12 H 2.494652 0.000000 13 H 5.561150 3.696697 0.000000 14 H 6.025632 4.960078 2.184513 0.000000 15 S 5.687320 4.401188 2.479439 2.479373 0.000000 16 O 7.033384 5.511707 2.737170 2.737735 1.425717 17 O 5.357829 4.447147 3.678069 3.678194 1.423930 18 H 5.915213 5.556118 3.741769 1.796586 2.969391 19 H 4.779068 2.486202 1.796661 3.741507 2.968466 16 17 18 19 16 O 0.000000 17 O 2.567579 0.000000 18 H 3.576232 3.605496 0.000000 19 H 3.574375 3.603973 4.931076 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 0.655888 -0.729606 -0.645732 2 6 0 0.656166 0.730293 -0.645140 3 6 0 1.801922 1.413481 -0.058409 4 6 0 2.852833 0.723476 0.446859 5 6 0 2.852512 -0.724504 0.446355 6 6 0 1.801308 -1.413699 -0.059415 7 6 0 -0.485533 -1.412508 -0.991341 8 6 0 -0.484929 1.413933 -0.990395 9 1 0 1.784525 2.503231 -0.058406 10 1 0 3.719677 1.230974 0.868890 11 1 0 3.719111 -1.232680 0.868075 12 1 0 1.783395 -2.503441 -0.060075 13 1 0 -1.177729 -1.091261 -1.763911 14 1 0 -1.177462 1.093252 -1.762868 15 16 0 -1.810651 0.000128 0.370543 16 8 0 -3.125614 -0.000230 -0.180403 17 8 0 -1.421719 -0.000859 1.740327 18 1 0 -0.601174 2.466238 -0.757620 19 1 0 -0.602273 -2.464838 -0.758861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051260 0.7011611 0.6546851 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 337.7129729796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\Cheletropic TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000040 -0.000015 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) = 0.400176886910E-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 0.000017295 0.000044208 0.000027743 2 6 -0.000002049 -0.000019751 -0.000012132 3 6 0.000003269 -0.000010998 0.000006239 4 6 -0.000007433 0.000007273 -0.000017892 5 6 -0.000008633 -0.000007314 -0.000014716 6 6 0.000006912 0.000012150 0.000010792 7 6 -0.000013016 -0.000000317 -0.000004605 8 6 0.000015153 -0.000020979 -0.000004864 9 1 -0.000000487 0.000000557 0.000003608 10 1 -0.000002154 0.000000195 0.000004397 11 1 -0.000001705 -0.000000271 0.000003762 12 1 0.000000965 -0.000000755 -0.000000090 13 1 -0.000001662 -0.000004476 0.000009015 14 1 -0.000003818 0.000004261 -0.000000691 15 16 -0.000009030 -0.000017514 -0.000007252 16 8 -0.000000857 0.000011327 0.000002959 17 8 0.000002280 0.000006848 0.000001472 18 1 0.000003069 -0.000001918 0.000006158 19 1 0.000001901 -0.000002526 -0.000013902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044208 RMS 0.000010910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035080 RMS 0.000006047 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 10 11 12 14 15 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 --- -0.04641 0.00503 0.00586 0.00788 0.01004 Eigenvalues --- 0.01214 0.01329 0.01620 0.01896 0.02281 Eigenvalues --- 0.02432 0.02654 0.02753 0.02974 0.03119 Eigenvalues --- 0.03556 0.03627 0.03938 0.04303 0.04826 Eigenvalues --- 0.05076 0.05476 0.05539 0.06172 0.10374 Eigenvalues --- 0.10608 0.10912 0.11355 0.11468 0.11844 Eigenvalues --- 0.15035 0.15430 0.16135 0.25659 0.25709 Eigenvalues --- 0.26210 0.26307 0.26950 0.27141 0.27697 Eigenvalues --- 0.28133 0.31413 0.37871 0.39138 0.49208 Eigenvalues --- 0.49620 0.51303 0.52218 0.53582 0.54093 Eigenvalues --- 0.71428 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D9 1 -0.57902 -0.55347 -0.27017 -0.21575 0.20777 D12 A31 A28 A22 R3 1 0.17839 0.14410 0.12509 0.10143 0.09580 RFO step: Lambda0=1.889583975D-11 Lambda=-5.50672007D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023469 RMS(Int)= 0.00000003 Iteration 2 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 2.75881 -0.00004 0.00000 -0.00011 -0.00011 2.75870 R2 2.75391 0.00000 0.00000 0.00001 0.00001 2.75392 R3 2.59701 0.00002 0.00000 0.00005 0.00005 2.59706 R4 2.75392 -0.00001 0.00000 0.00002 0.00002 2.75394 R5 2.59703 -0.00002 0.00000 -0.00006 -0.00006 2.59697 R6 2.56043 -0.00002 0.00000 -0.00004 -0.00004 2.56039 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 0.00000 0.00000 0.00003 0.00003 2.73631 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56044 -0.00002 0.00000 -0.00004 -0.00004 2.56039 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05207 -0.00001 0.00000 -0.00004 -0.00004 2.05204 R14 4.47439 0.00000 0.00000 0.00031 0.00031 4.47470 R15 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04846 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47532 0.00000 0.00000 -0.00012 -0.00012 4.47519 R18 2.04845 0.00000 0.00000 0.00003 0.00003 2.04848 R19 2.69422 0.00000 0.00000 -0.00001 -0.00001 2.69421 R20 2.69084 0.00000 0.00000 0.00001 0.00001 2.69084 A1 2.05908 0.00000 0.00000 0.00004 0.00004 2.05912 A2 2.09114 0.00000 0.00000 -0.00002 -0.00002 2.09112 A3 2.11849 0.00000 0.00000 0.00005 0.00005 2.11854 A4 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 A5 2.09115 0.00000 0.00000 -0.00001 -0.00001 2.09114 A6 2.11852 0.00000 0.00000 0.00001 0.00001 2.11853 A7 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A8 2.04451 0.00000 0.00000 0.00001 0.00001 2.04452 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A16 2.11906 0.00000 0.00000 -0.00003 -0.00003 2.11903 A17 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.16680 0.00000 0.00000 0.00001 0.00001 2.16682 A20 1.59451 0.00000 0.00000 -0.00007 -0.00007 1.59444 A21 2.11520 0.00000 0.00000 0.00007 0.00007 2.11526 A22 1.44645 0.00000 0.00000 -0.00013 -0.00013 1.44631 A23 1.95101 0.00000 0.00000 -0.00010 -0.00010 1.95091 A24 1.97747 0.00001 0.00000 0.00027 0.00027 1.97774 A25 2.16681 0.00001 0.00000 0.00018 0.00018 2.16699 A26 1.59426 0.00001 0.00000 0.00015 0.00015 1.59442 A27 2.11531 -0.00001 0.00000 -0.00014 -0.00014 2.11517 A28 1.44596 0.00000 0.00000 0.00010 0.00010 1.44606 A29 1.95094 0.00000 0.00000 -0.00006 -0.00006 1.95088 A30 1.97806 -0.00001 0.00000 -0.00015 -0.00015 1.97792 A31 1.27902 -0.00001 0.00000 -0.00008 -0.00008 1.27894 A32 1.86895 0.00001 0.00000 0.00031 0.00031 1.86926 A33 1.98235 0.00000 0.00000 -0.00010 -0.00010 1.98225 A34 1.86961 0.00000 0.00000 0.00004 0.00004 1.86965 A35 1.98267 0.00000 0.00000 -0.00016 -0.00016 1.98251 A36 2.24421 0.00000 0.00000 -0.00002 -0.00002 2.24420 D1 0.00012 0.00000 0.00000 -0.00009 -0.00009 0.00003 D2 -2.96234 0.00000 0.00000 -0.00007 -0.00007 -2.96241 D3 2.96229 0.00000 0.00000 0.00033 0.00033 2.96262 D4 -0.00018 0.00000 0.00000 0.00036 0.00036 0.00018 D5 -0.02519 0.00000 0.00000 -0.00021 -0.00021 -0.02540 D6 3.13347 0.00000 0.00000 -0.00014 -0.00014 3.13334 D7 -2.98440 -0.00001 0.00000 -0.00063 -0.00063 -2.98503 D8 0.17427 0.00000 0.00000 -0.00056 -0.00056 0.17371 D9 0.64335 -0.00001 0.00000 -0.00041 -0.00041 0.64294 D10 -0.79322 0.00000 0.00000 -0.00020 -0.00020 -0.79342 D11 -2.86113 -0.00001 0.00000 -0.00051 -0.00051 -2.86164 D12 -2.68393 0.00000 0.00000 0.00003 0.00003 -2.68389 D13 2.16269 0.00000 0.00000 0.00024 0.00024 2.16293 D14 0.09478 -0.00001 0.00000 -0.00007 -0.00007 0.09471 D15 0.02501 0.00000 0.00000 0.00037 0.00037 0.02538 D16 -3.13372 0.00000 0.00000 0.00042 0.00042 -3.13331 D17 2.98452 0.00000 0.00000 0.00033 0.00033 2.98485 D18 -0.17421 0.00000 0.00000 0.00038 0.00038 -0.17383 D19 -0.64259 0.00000 0.00000 -0.00035 -0.00035 -0.64294 D20 0.79322 0.00000 0.00000 -0.00014 -0.00014 0.79308 D21 2.86173 0.00000 0.00000 -0.00027 -0.00027 2.86146 D22 2.68438 0.00000 0.00000 -0.00032 -0.00032 2.68406 D23 -2.16299 0.00000 0.00000 -0.00011 -0.00011 -2.16311 D24 -0.09449 0.00000 0.00000 -0.00023 -0.00023 -0.09472 D25 -0.02574 0.00000 0.00000 -0.00034 -0.00034 -0.02607 D26 3.12071 0.00000 0.00000 -0.00012 -0.00012 3.12059 D27 3.13374 0.00000 0.00000 -0.00039 -0.00039 3.13335 D28 -0.00300 0.00000 0.00000 -0.00017 -0.00017 -0.00317 D29 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D30 -3.13687 0.00000 0.00000 0.00016 0.00016 -3.13671 D31 3.13694 0.00000 0.00000 -0.00018 -0.00018 3.13676 D32 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D33 0.02577 0.00000 0.00000 0.00025 0.00025 0.02602 D34 -3.13363 0.00000 0.00000 0.00018 0.00018 -3.13345 D35 -3.12071 0.00000 0.00000 0.00011 0.00011 -3.12060 D36 0.00308 0.00000 0.00000 0.00004 0.00004 0.00312 D37 0.87972 0.00000 0.00000 0.00005 0.00005 0.87977 D38 2.68184 -0.00001 0.00000 0.00000 0.00000 2.68183 D39 -1.02206 0.00000 0.00000 0.00024 0.00024 -1.02182 D40 -1.28897 0.00000 0.00000 0.00002 0.00002 -1.28895 D41 0.51315 -0.00001 0.00000 -0.00003 -0.00003 0.51311 D42 3.09243 0.00000 0.00000 0.00021 0.00021 3.09264 D43 3.06223 0.00000 0.00000 0.00018 0.00018 3.06241 D44 -1.41884 0.00000 0.00000 0.00013 0.00013 -1.41871 D45 1.16044 0.00001 0.00000 0.00037 0.00037 1.16081 D46 -0.87976 0.00000 0.00000 0.00004 0.00004 -0.87972 D47 -2.68102 -0.00001 0.00000 -0.00026 -0.00026 -2.68128 D48 1.02162 0.00000 0.00000 -0.00008 -0.00008 1.02154 D49 1.28900 0.00000 0.00000 0.00019 0.00019 1.28919 D50 -0.51225 0.00000 0.00000 -0.00011 -0.00011 -0.51237 D51 -3.09280 0.00000 0.00000 0.00007 0.00007 -3.09273 D52 -3.06246 0.00000 0.00000 0.00016 0.00016 -3.06230 D53 1.41947 0.00000 0.00000 -0.00014 -0.00014 1.41933 D54 -1.16108 0.00000 0.00000 0.00005 0.00005 -1.16104 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000939 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-2.752396D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3677 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3682 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9765 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8134 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3808 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9768 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8143 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3824 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.413 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1417 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4378 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5943 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6233 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7818 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5946 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6231 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4131 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1421 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4374 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1487 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3585 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1919 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8754 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7847 -DE/DX = 0.0 ! ! A24 A(15,7,19) 113.3006 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1493 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3446 -DE/DX = 0.0 ! ! A27 A(2,8,18) 121.1984 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8474 -DE/DX = 0.0 ! ! A29 A(14,8,18) 111.7804 -DE/DX = 0.0 ! ! A30 A(15,8,18) 113.3347 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2824 -DE/DX = 0.0 ! ! A32 A(7,15,16) 107.0831 -DE/DX = 0.0 ! ! A33 A(7,15,17) 113.5803 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1208 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5984 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.584 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0071 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7296 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7266 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0101 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4434 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5348 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -170.9934 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9848 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8611 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4483 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9307 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7776 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.913 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4306 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.433 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5491 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0004 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9817 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8176 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4484 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.965 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.8035 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9305 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4139 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4745 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8037 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5498 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.172 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0012 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7294 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7334 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0029 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4766 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5436 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8034 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1764 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4043 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 153.658 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -58.5598 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8526 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 29.4011 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 177.1833 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 175.4527 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -81.2936 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 66.4886 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.4067 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6111 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5344 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8544 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -29.35 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -177.2046 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -175.4662 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 81.3294 -DE/DX = 0.0 ! ! D54 D(18,8,15,17) -66.5252 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779514 -0.728045 -0.443668 2 6 0 0.781897 0.731839 -0.437398 3 6 0 1.964972 1.411360 0.074794 4 6 0 3.046069 0.718134 0.506629 5 6 0 3.043666 -0.729831 0.500496 6 6 0 1.960291 -1.415791 0.062798 7 6 0 -0.383261 -1.408246 -0.715557 8 6 0 -0.378595 1.418166 -0.703623 9 1 0 1.949155 2.501120 0.080203 10 1 0 3.939685 1.222945 0.872278 11 1 0 3.935580 -1.240684 0.861889 12 1 0 1.940832 -2.505500 0.059074 13 1 0 -1.124662 -1.083122 -1.439310 14 1 0 -1.121235 1.101367 -1.429762 15 16 0 -1.613244 0.000476 0.736631 16 8 0 -2.961817 0.003831 0.274019 17 8 0 -1.134422 -0.006423 2.077622 18 1 0 -0.477676 2.469668 -0.459553 19 1 0 -0.485831 -2.461359 -0.479962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459899 0.000000 3 C 2.500233 1.457311 0.000000 4 C 2.851626 2.453131 1.354923 0.000000 5 C 2.453128 2.851618 2.435057 1.447980 0.000000 6 C 1.457304 2.500224 2.827180 2.435063 1.354925 7 C 1.374279 2.452535 3.753535 4.216104 3.699035 8 C 2.452553 1.374286 2.469471 3.699065 4.216120 9 H 3.474192 2.181917 1.089889 2.136376 3.437099 10 H 3.940147 3.453703 2.137983 1.089533 2.180460 11 H 3.453698 3.940140 3.396491 2.180460 1.089534 12 H 2.181916 3.474187 3.916966 3.437102 2.136375 13 H 2.177905 2.816537 4.249799 4.942287 4.611141 14 H 2.816376 2.177900 3.447384 4.611172 4.942225 15 S 2.765708 2.765852 3.902852 4.719866 4.719738 16 O 3.879210 3.879627 5.127775 6.054670 6.054369 17 O 3.246659 3.246943 3.953185 4.524324 4.524055 18 H 3.436007 2.146407 2.715155 4.051932 4.853693 19 H 2.146344 3.435907 4.616507 4.853541 4.051770 6 7 8 9 10 6 C 0.000000 7 C 2.469439 0.000000 8 C 3.753545 2.826441 0.000000 9 H 3.916966 4.621314 2.684324 0.000000 10 H 3.396496 5.303984 4.600991 2.494659 0.000000 11 H 2.137984 4.600956 5.304000 4.307901 2.463654 12 H 1.089890 2.684293 4.621321 5.006672 4.307902 13 H 3.447308 1.085909 2.711880 4.960249 6.025695 14 H 4.249661 2.711614 1.085888 3.696836 5.561212 15 S 3.902565 2.367743 2.368235 4.401683 5.687517 16 O 5.127093 3.101963 3.103089 5.512864 7.033838 17 O 3.952605 3.214219 3.214974 4.448135 5.358242 18 H 4.616635 3.887501 1.083994 2.486329 4.779243 19 H 2.715017 1.084008 3.887447 5.556001 5.915052 11 12 13 14 15 11 H 0.000000 12 H 2.494652 0.000000 13 H 5.561150 3.696697 0.000000 14 H 6.025632 4.960078 2.184513 0.000000 15 S 5.687320 4.401188 2.479439 2.479373 0.000000 16 O 7.033384 5.511707 2.737170 2.737735 1.425717 17 O 5.357829 4.447147 3.678069 3.678194 1.423930 18 H 5.915213 5.556118 3.741769 1.796586 2.969391 19 H 4.779068 2.486202 1.796661 3.741507 2.968466 16 17 18 19 16 O 0.000000 17 O 2.567579 0.000000 18 H 3.576232 3.605496 0.000000 19 H 3.574375 3.603973 4.931076 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 0.655888 -0.729606 -0.645732 2 6 0 0.656166 0.730293 -0.645140 3 6 0 1.801922 1.413481 -0.058409 4 6 0 2.852833 0.723476 0.446859 5 6 0 2.852512 -0.724504 0.446355 6 6 0 1.801308 -1.413699 -0.059415 7 6 0 -0.485533 -1.412508 -0.991341 8 6 0 -0.484929 1.413933 -0.990395 9 1 0 1.784525 2.503231 -0.058406 10 1 0 3.719677 1.230974 0.868890 11 1 0 3.719111 -1.232680 0.868075 12 1 0 1.783395 -2.503441 -0.060075 13 1 0 -1.177729 -1.091261 -1.763911 14 1 0 -1.177462 1.093252 -1.762868 15 16 0 -1.810651 0.000128 0.370543 16 8 0 -3.125614 -0.000230 -0.180403 17 8 0 -1.421719 -0.000859 1.740327 18 1 0 -0.601174 2.466238 -0.757620 19 1 0 -0.602273 -2.464838 -0.758861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051260 0.7011611 0.6546851 ********************************************************************** 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 -- -1.17909 -1.10951 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78217 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52193 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13076 0.13407 0.14855 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18356 0.19662 Alpha virt. eigenvalues -- 0.19751 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948711 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948892 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172131 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125549 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125466 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172218 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 4.412745 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412520 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844521 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849776 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844508 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.824271 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824317 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659590 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672884 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643907 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834125 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834099 Mulliken charges: 1 1 C 0.051289 2 C 0.051108 3 C -0.172131 4 C -0.125549 5 C -0.125466 6 C -0.172218 7 C -0.412745 8 C -0.412520 9 H 0.155479 10 H 0.150229 11 H 0.150224 12 H 0.155492 13 H 0.175729 14 H 0.175683 15 S 1.340410 16 O -0.672884 17 O -0.643907 18 H 0.165875 19 H 0.165901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051289 2 C 0.051108 3 C -0.016652 4 C 0.024681 5 C 0.024757 6 C -0.016725 7 C -0.071114 8 C -0.070962 15 S 1.340410 16 O -0.672884 17 O -0.643907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0038 Z= -1.9528 Tot= 3.7679 N-N= 3.377129729796D+02 E-N=-6.035249472284D+02 KE=-3.434123443949D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C8H8O2S1|LCL114|25-Nov-201 6|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.7795138121,-0.7280449287,-0. 4436678769|C,0.7818970284,0.7318387137,-0.4373984195|C,1.9649717066,1. 411359657,0.0747940265|C,3.046068978,0.718133612,0.5066293855|C,3.0436 662824,-0.7298310193,0.5004963927|C,1.9602908094,-1.4157905395,0.06279 8104|C,-0.3832608566,-1.4082457879,-0.7155574924|C,-0.3785952304,1.418 1661677,-0.7036232639|H,1.9491550209,2.5011204924,0.0802030161|H,3.939 6846648,1.2229449068,0.8722784806|H,3.9355797715,-1.2406836665,0.86188 85592|H,1.9408319893,-2.5054999918,0.0590735426|H,-1.1246621041,-1.083 1224554,-1.4393100046|H,-1.1212353214,1.1013669965,-1.4297615172|S,-1. 613244243,0.000475555,0.7366310777|O,-2.9618170258,0.00383109,0.274018 6895|O,-1.134422409,-0.0064225356,2.077622481|H,-0.4776755015,2.469667 8843,-0.459553454|H,-0.4858313715,-2.4613591507,-0.4799617269||Version =EM64W-G09RevD.01|State=1-A|HF=0.0040018|RMSD=9.530e-009|RMSF=1.091e-0 05|Dipole=1.2140753,0.0030791,-0.8505845|PG=C01 [X(C8H8O2S1)]||@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 16:48:39 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\Cheletropic TS Opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7795138121,-0.7280449287,-0.4436678769 C,0,0.7818970284,0.7318387137,-0.4373984195 C,0,1.9649717066,1.411359657,0.0747940265 C,0,3.046068978,0.718133612,0.5066293855 C,0,3.0436662824,-0.7298310193,0.5004963927 C,0,1.9602908094,-1.4157905395,0.062798104 C,0,-0.3832608566,-1.4082457879,-0.7155574924 C,0,-0.3785952304,1.4181661677,-0.7036232639 H,0,1.9491550209,2.5011204924,0.0802030161 H,0,3.9396846648,1.2229449068,0.8722784806 H,0,3.9355797715,-1.2406836665,0.8618885592 H,0,1.9408319893,-2.5054999918,0.0590735426 H,0,-1.1246621041,-1.0831224554,-1.4393100046 H,0,-1.1212353214,1.1013669965,-1.4297615172 S,0,-1.613244243,0.000475555,0.7366310777 O,0,-2.9618170258,0.00383109,0.2740186895 O,0,-1.134422409,-0.0064225356,2.077622481 H,0,-0.4776755015,2.4696678843,-0.459553454 H,0,-0.4858313715,-2.4613591507,-0.4799617269 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3677 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3682 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.084 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9765 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8134 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3808 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9768 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8143 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3824 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.413 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1417 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4378 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5943 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6233 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7818 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5946 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7817 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6231 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4131 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1421 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4374 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1487 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3585 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.1919 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 82.8754 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 111.7847 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 113.3006 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 124.1493 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 91.3446 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 121.1984 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 82.8474 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 111.7804 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 113.3347 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 73.2824 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 107.0831 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 113.5803 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 107.1208 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.5984 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.584 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0071 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7296 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7266 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0101 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4434 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5348 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -170.9934 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9848 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8611 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4483 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -163.9307 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7776 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.913 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 5.4306 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.433 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5491 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0004 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9817 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8176 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4484 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 163.965 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.8035 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9305 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -5.4139 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4745 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8037 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5498 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.172 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0012 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7294 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7334 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0029 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4766 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5436 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8034 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1764 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4043 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 153.658 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -58.5598 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -73.8526 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 29.4011 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 177.1833 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 175.4527 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) -81.2936 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) 66.4886 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -50.4067 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -153.6111 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 58.5344 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 73.8544 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -29.35 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -177.2046 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -175.4662 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) 81.3294 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) -66.5252 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 0.779514 -0.728045 -0.443668 2 6 0 0.781897 0.731839 -0.437398 3 6 0 1.964972 1.411360 0.074794 4 6 0 3.046069 0.718134 0.506629 5 6 0 3.043666 -0.729831 0.500496 6 6 0 1.960291 -1.415791 0.062798 7 6 0 -0.383261 -1.408246 -0.715557 8 6 0 -0.378595 1.418166 -0.703623 9 1 0 1.949155 2.501120 0.080203 10 1 0 3.939685 1.222945 0.872278 11 1 0 3.935580 -1.240684 0.861889 12 1 0 1.940832 -2.505500 0.059074 13 1 0 -1.124662 -1.083122 -1.439310 14 1 0 -1.121235 1.101367 -1.429762 15 16 0 -1.613244 0.000476 0.736631 16 8 0 -2.961817 0.003831 0.274019 17 8 0 -1.134422 -0.006423 2.077622 18 1 0 -0.477676 2.469668 -0.459553 19 1 0 -0.485831 -2.461359 -0.479962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459899 0.000000 3 C 2.500233 1.457311 0.000000 4 C 2.851626 2.453131 1.354923 0.000000 5 C 2.453128 2.851618 2.435057 1.447980 0.000000 6 C 1.457304 2.500224 2.827180 2.435063 1.354925 7 C 1.374279 2.452535 3.753535 4.216104 3.699035 8 C 2.452553 1.374286 2.469471 3.699065 4.216120 9 H 3.474192 2.181917 1.089889 2.136376 3.437099 10 H 3.940147 3.453703 2.137983 1.089533 2.180460 11 H 3.453698 3.940140 3.396491 2.180460 1.089534 12 H 2.181916 3.474187 3.916966 3.437102 2.136375 13 H 2.177905 2.816537 4.249799 4.942287 4.611141 14 H 2.816376 2.177900 3.447384 4.611172 4.942225 15 S 2.765708 2.765852 3.902852 4.719866 4.719738 16 O 3.879210 3.879627 5.127775 6.054670 6.054369 17 O 3.246659 3.246943 3.953185 4.524324 4.524055 18 H 3.436007 2.146407 2.715155 4.051932 4.853693 19 H 2.146344 3.435907 4.616507 4.853541 4.051770 6 7 8 9 10 6 C 0.000000 7 C 2.469439 0.000000 8 C 3.753545 2.826441 0.000000 9 H 3.916966 4.621314 2.684324 0.000000 10 H 3.396496 5.303984 4.600991 2.494659 0.000000 11 H 2.137984 4.600956 5.304000 4.307901 2.463654 12 H 1.089890 2.684293 4.621321 5.006672 4.307902 13 H 3.447308 1.085909 2.711880 4.960249 6.025695 14 H 4.249661 2.711614 1.085888 3.696836 5.561212 15 S 3.902565 2.367743 2.368235 4.401683 5.687517 16 O 5.127093 3.101963 3.103089 5.512864 7.033838 17 O 3.952605 3.214219 3.214974 4.448135 5.358242 18 H 4.616635 3.887501 1.083994 2.486329 4.779243 19 H 2.715017 1.084008 3.887447 5.556001 5.915052 11 12 13 14 15 11 H 0.000000 12 H 2.494652 0.000000 13 H 5.561150 3.696697 0.000000 14 H 6.025632 4.960078 2.184513 0.000000 15 S 5.687320 4.401188 2.479439 2.479373 0.000000 16 O 7.033384 5.511707 2.737170 2.737735 1.425717 17 O 5.357829 4.447147 3.678069 3.678194 1.423930 18 H 5.915213 5.556118 3.741769 1.796586 2.969391 19 H 4.779068 2.486202 1.796661 3.741507 2.968466 16 17 18 19 16 O 0.000000 17 O 2.567579 0.000000 18 H 3.576232 3.605496 0.000000 19 H 3.574375 3.603973 4.931076 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 0.655888 -0.729606 -0.645732 2 6 0 0.656166 0.730293 -0.645140 3 6 0 1.801922 1.413481 -0.058409 4 6 0 2.852833 0.723476 0.446859 5 6 0 2.852512 -0.724504 0.446355 6 6 0 1.801308 -1.413699 -0.059415 7 6 0 -0.485533 -1.412508 -0.991341 8 6 0 -0.484929 1.413933 -0.990395 9 1 0 1.784525 2.503231 -0.058406 10 1 0 3.719677 1.230974 0.868890 11 1 0 3.719111 -1.232680 0.868075 12 1 0 1.783395 -2.503441 -0.060075 13 1 0 -1.177729 -1.091261 -1.763911 14 1 0 -1.177462 1.093252 -1.762868 15 16 0 -1.810651 0.000128 0.370543 16 8 0 -3.125614 -0.000230 -0.180403 17 8 0 -1.421719 -0.000859 1.740327 18 1 0 -0.601174 2.466238 -0.757620 19 1 0 -0.602273 -2.464838 -0.758861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051260 0.7011611 0.6546851 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 337.7129729796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\Cheletropic TS Opt.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) = 0.400176886990E-02 A.U. after 2 cycles NFock= 1 Conv=0.31D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.66D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.54D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.16D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.89D-09 Max=5.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10951 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78217 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52193 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13076 0.13407 0.14855 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18356 0.19662 Alpha virt. eigenvalues -- 0.19751 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948712 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948892 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172131 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125548 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125466 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172217 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 4.412745 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412520 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844521 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849776 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844508 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.824271 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824317 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659590 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672884 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643907 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834125 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834099 Mulliken charges: 1 1 C 0.051288 2 C 0.051108 3 C -0.172131 4 C -0.125548 5 C -0.125466 6 C -0.172217 7 C -0.412745 8 C -0.412520 9 H 0.155479 10 H 0.150229 11 H 0.150224 12 H 0.155492 13 H 0.175729 14 H 0.175683 15 S 1.340410 16 O -0.672884 17 O -0.643907 18 H 0.165875 19 H 0.165901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051288 2 C 0.051108 3 C -0.016652 4 C 0.024681 5 C 0.024757 6 C -0.016725 7 C -0.071114 8 C -0.070962 15 S 1.340410 16 O -0.672884 17 O -0.643907 APT charges: 1 1 C -0.081770 2 C -0.082230 3 C -0.166370 4 C -0.161690 5 C -0.161424 6 C -0.166585 7 C -0.264950 8 C -0.264366 9 H 0.179007 10 H 0.190465 11 H 0.190457 12 H 0.179012 13 H 0.123316 14 H 0.123214 15 S 1.671549 16 O -0.955831 17 O -0.792410 18 H 0.220262 19 H 0.220282 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081770 2 C -0.082230 3 C 0.012638 4 C 0.028775 5 C 0.029033 6 C 0.012427 7 C 0.078648 8 C 0.079111 15 S 1.671549 16 O -0.955831 17 O -0.792410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0038 Z= -1.9528 Tot= 3.7679 N-N= 3.377129729796D+02 E-N=-6.035249473047D+02 KE=-3.434123444121D+01 Exact polarizability: 160.774 0.008 107.372 19.757 -0.004 61.770 Approx polarizability: 131.061 -0.009 83.335 27.282 -0.002 56.615 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.6449 -1.3390 -0.1717 -0.0181 0.8295 1.1424 Low frequencies --- 2.9193 73.6448 77.7497 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2142286 77.6556551 29.4577312 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -486.6449 73.6448 77.7497 Red. masses -- 5.9730 7.6319 6.2094 Frc consts -- 0.8334 0.0244 0.0221 IR Inten -- 10.2065 3.4701 1.5940 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.06 -0.04 0.12 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.09 0.00 0.00 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.13 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.08 0.00 -0.01 0.20 -0.05 -0.39 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.04 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 17 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 18 1 0.27 0.20 -0.38 -0.05 -0.01 -0.17 -0.10 -0.08 0.10 19 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 4 5 6 A A A Frequencies -- 98.0060 149.9384 165.3788 Red. masses -- 6.5226 10.1528 4.0972 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4880 4.9897 16.5107 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 -0.09 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 17 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 18 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 19 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 7 8 9 A A A Frequencies -- 227.6470 241.4549 287.6699 Red. masses -- 5.2897 13.2167 3.8459 Frc consts -- 0.1615 0.4540 0.1875 IR Inten -- 5.2564 83.8140 24.9244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 2 6 -0.13 0.00 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 8 6 -0.04 0.04 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.37 -0.08 -0.04 -0.10 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.38 0.09 -0.04 0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 14 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 17 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 18 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 19 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 10 11 12 A A A Frequencies -- 366.2215 410.2039 442.5513 Red. masses -- 3.6331 2.5421 2.6363 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4912 0.5057 0.9936 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.09 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 19 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 13 14 15 A A A Frequencies -- 449.2918 486.3335 558.3620 Red. masses -- 2.9829 4.8323 6.7790 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1037 0.3615 1.1520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 19 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 16 17 18 A A A Frequencies -- 708.2589 729.4430 741.3472 Red. masses -- 3.1352 1.1332 1.0747 Frc consts -- 0.9266 0.3553 0.3480 IR Inten -- 0.0284 3.3428 0.0049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 2 6 0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 3 6 0.00 0.02 0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 0.02 -0.04 -0.02 0.01 0.02 0.01 0.00 0.01 7 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 8 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 9 1 -0.20 0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 10 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 -0.02 0.01 0.00 11 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 0.02 0.01 0.01 12 1 0.20 0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 13 1 0.16 0.06 -0.12 0.27 -0.15 -0.31 -0.28 0.17 0.34 14 1 -0.16 0.06 0.12 0.28 0.15 -0.32 0.28 0.17 -0.34 15 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 18 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 19 1 -0.02 -0.06 -0.17 -0.18 0.10 0.38 0.23 -0.13 -0.45 19 20 21 A A A Frequencies -- 813.0098 820.6277 859.4765 Red. masses -- 1.2593 5.6158 2.7381 Frc consts -- 0.4904 2.2282 1.1917 IR Inten -- 73.9792 2.3852 6.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 -0.03 -0.13 -0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 -0.03 0.13 -0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 0.09 0.14 0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 0.05 0.03 0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 0.05 -0.03 0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 0.09 -0.14 0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 -0.10 -0.10 -0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 -0.10 0.10 -0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 0.20 0.14 0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 0.14 -0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 0.14 0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 0.20 -0.14 0.09 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 -0.13 0.14 0.07 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 8 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 18 1 0.13 0.02 -0.11 -0.06 0.03 0.09 -0.53 0.03 0.04 19 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 22 23 24 A A A Frequencies -- 894.3066 944.5355 955.8945 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1294 5.6553 7.1844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 -0.04 0.02 0.05 2 6 0.03 0.00 -0.06 0.02 0.01 -0.01 0.04 0.02 -0.05 3 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 -0.04 -0.09 0.00 4 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 -0.02 0.02 0.04 5 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 0.02 0.02 -0.03 6 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 0.04 -0.09 0.00 7 6 0.01 -0.03 0.01 0.05 -0.07 0.07 -0.04 0.07 -0.07 8 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 0.04 0.07 0.07 9 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 -0.05 -0.08 -0.11 10 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 0.03 0.14 -0.20 11 1 -0.16 -0.04 0.31 0.04 -0.04 -0.22 -0.02 0.14 0.20 12 1 -0.27 0.03 0.48 -0.13 0.06 0.15 0.05 -0.08 0.12 13 1 0.14 0.08 -0.08 0.30 0.39 -0.01 -0.30 -0.39 0.01 14 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 0.30 -0.38 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 18 1 0.11 -0.02 0.06 -0.31 0.05 -0.20 -0.33 0.06 -0.21 19 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 0.33 0.06 0.21 25 26 27 A A A Frequencies -- 956.6691 976.2015 985.6490 Red. masses -- 1.6691 2.9043 1.6947 Frc consts -- 0.9001 1.6307 0.9700 IR Inten -- 21.3370 194.9078 0.0186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.03 0.02 0.05 -0.01 0.00 0.03 2 6 -0.01 -0.01 0.01 -0.03 -0.02 0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 0.04 0.00 -0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 -0.02 0.01 0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 -0.02 -0.01 0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 0.04 0.00 -0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 0.03 0.05 -0.06 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 0.03 -0.05 -0.06 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 -0.19 -0.01 0.30 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 0.08 0.01 -0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 0.08 -0.01 -0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 -0.19 0.01 0.30 -0.15 -0.01 0.33 13 1 0.04 -0.21 -0.16 -0.25 -0.06 0.17 -0.02 -0.07 -0.03 14 1 0.03 0.22 -0.16 -0.25 0.06 0.17 0.02 -0.07 0.03 15 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 16 8 -0.07 0.00 -0.04 0.19 0.00 0.09 0.00 0.00 0.00 17 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 18 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 -0.06 0.00 -0.02 19 1 0.18 -0.05 -0.08 -0.02 0.15 0.39 0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.1364 1049.1291 1103.5108 Red. masses -- 1.7310 1.1966 1.8018 Frc consts -- 1.0718 0.7760 1.2927 IR Inten -- 38.3713 2.1885 3.3087 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 2 6 0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 3 6 0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.15 0.04 5 6 0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 0.03 6 6 0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 6 -0.07 -0.02 0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 8 6 -0.07 0.02 0.04 0.06 0.02 -0.06 0.00 0.01 0.01 9 1 0.09 0.03 -0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 10 1 0.02 -0.05 0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 11 1 0.02 0.05 0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 12 1 0.09 -0.03 -0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 0.30 -0.19 -0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 14 1 0.30 0.19 -0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 15 16 -0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.25 0.15 -0.36 -0.29 -0.11 0.31 -0.04 0.01 -0.03 19 1 0.25 -0.15 -0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0090 1193.3524 1223.1968 Red. masses -- 1.3488 1.0584 17.7455 Frc consts -- 1.0786 0.8880 15.6434 IR Inten -- 11.2413 1.5609 220.8427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.12 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.05 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 18 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 19 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8117 1304.6985 1314.1181 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0140 13.4133 56.0222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 0.02 0.09 10 1 -0.05 0.07 -0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 11 1 0.05 0.07 0.02 0.10 0.20 0.05 0.05 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 0.02 0.00 0.18 -0.02 0.09 13 1 0.05 0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 19 1 -0.07 -0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 37 38 39 A A A Frequencies -- 1354.7687 1381.9298 1449.2310 Red. masses -- 2.0052 1.9507 6.6461 Frc consts -- 2.1684 2.1949 8.2242 IR Inten -- 0.1100 1.8995 28.9280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 19 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 40 41 42 A A A Frequencies -- 1532.3656 1640.6308 1651.9565 Red. masses -- 7.0149 9.5788 9.8630 Frc consts -- 9.7050 15.1909 15.8582 IR Inten -- 73.3424 3.5663 2.3331 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.09 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.08 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.24 0.21 0.14 -0.18 0.12 -0.07 0.08 -0.04 0.04 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 19 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.07 -0.03 43 44 45 A A A Frequencies -- 1729.2303 2698.7257 2702.1275 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8916 4.6943 4.7117 IR Inten -- 0.4883 17.2158 90.0901 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.02 -0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 8 6 0.02 -0.02 0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.03 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 13 1 -0.01 0.00 0.02 0.39 -0.15 0.43 0.38 -0.14 0.41 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 0.38 0.14 0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 0.00 0.07 -0.36 -0.07 -0.07 0.38 0.07 19 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 -0.07 -0.38 0.07 46 47 48 A A A Frequencies -- 2744.0364 2748.4214 2753.7107 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4396 53.1698 58.8221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 19 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 49 50 51 A A A Frequencies -- 2761.0046 2761.6534 2770.5772 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.2666 249.4174 21.0764 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 7 6 0.02 0.04 0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 8 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 9 1 0.00 -0.16 0.00 -0.01 0.35 0.00 0.00 0.20 0.00 10 1 -0.11 -0.06 -0.05 0.43 0.25 0.21 0.16 0.09 0.08 11 1 0.10 -0.06 0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 12 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 13 1 -0.23 0.11 -0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 14 1 0.23 0.11 0.25 0.11 0.05 0.12 -0.23 -0.11 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.55 -0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 19 1 -0.07 -0.56 0.12 0.03 0.22 -0.05 -0.06 -0.52 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.063732573.932352756.65549 X 0.99977 -0.00001 0.02126 Y 0.00001 1.00000 0.00006 Z -0.02126 -0.00006 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09623 0.03365 0.03142 Rotational constants (GHZ): 2.00513 0.70116 0.65469 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.0 (Joules/Mol) 82.55377 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.96 111.86 141.01 215.73 237.94 (Kelvin) 327.53 347.40 413.89 526.91 590.19 636.73 646.43 699.72 803.36 1019.03 1049.50 1066.63 1169.74 1180.70 1236.59 1286.71 1358.97 1375.32 1376.43 1404.53 1418.13 1474.94 1509.46 1587.70 1676.19 1716.97 1759.91 1825.53 1877.17 1890.72 1949.21 1988.29 2085.12 2204.73 2360.50 2376.79 2487.97 3882.86 3887.75 3948.05 3954.36 3961.97 3972.46 3973.40 3986.24 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142942 Thermal correction to Gibbs Free Energy= 0.095061 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.775 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.275 Vibration 1 0.599 1.966 4.053 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.897 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188488D-43 -43.724717 -100.679881 Total V=0 0.613122D+17 16.787547 38.654756 Vib (Bot) 0.243386D-57 -57.613704 -132.660456 Vib (Bot) 1 0.279909D+01 0.447017 1.029294 Vib (Bot) 2 0.264971D+01 0.423199 0.974451 Vib (Bot) 3 0.209483D+01 0.321149 0.739474 Vib (Bot) 4 0.135237D+01 0.131096 0.301861 Vib (Bot) 5 0.122039D+01 0.086497 0.199168 Vib (Bot) 6 0.866079D+00 -0.062443 -0.143779 Vib (Bot) 7 0.811541D+00 -0.090689 -0.208820 Vib (Bot) 8 0.665609D+00 -0.176781 -0.407054 Vib (Bot) 9 0.498406D+00 -0.302417 -0.696340 Vib (Bot) 10 0.431237D+00 -0.365284 -0.841097 Vib (Bot) 11 0.389830D+00 -0.409125 -0.942046 Vib (Bot) 12 0.381903D+00 -0.418047 -0.962589 Vib (Bot) 13 0.342020D+00 -0.465949 -1.072887 Vib (Bot) 14 0.278798D+00 -0.554710 -1.277267 Vib (V=0) 0.791699D+03 2.898560 6.674181 Vib (V=0) 1 0.334340D+01 0.524188 1.206987 Vib (V=0) 2 0.319647D+01 0.504671 1.162049 Vib (V=0) 3 0.265368D+01 0.423848 0.975946 Vib (V=0) 4 0.194184D+01 0.288214 0.663638 Vib (V=0) 5 0.181884D+01 0.259795 0.598200 Vib (V=0) 6 0.150005D+01 0.176105 0.405496 Vib (V=0) 7 0.145320D+01 0.162327 0.373771 Vib (V=0) 8 0.133249D+01 0.124663 0.287047 Vib (V=0) 9 0.120598D+01 0.081340 0.187293 Vib (V=0) 10 0.116028D+01 0.064562 0.148659 Vib (V=0) 11 0.113401D+01 0.054616 0.125759 Vib (V=0) 12 0.112917D+01 0.052758 0.121479 Vib (V=0) 13 0.110579D+01 0.043671 0.100557 Vib (V=0) 14 0.107248D+01 0.030387 0.069970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904634D+06 5.956473 13.715286 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017299 0.000044206 0.000027746 2 6 -0.000002045 -0.000019748 -0.000012127 3 6 0.000003260 -0.000010997 0.000006238 4 6 -0.000007429 0.000007263 -0.000017892 5 6 -0.000008629 -0.000007305 -0.000014716 6 6 0.000006905 0.000012150 0.000010790 7 6 -0.000013017 -0.000000318 -0.000004607 8 6 0.000015153 -0.000020978 -0.000004867 9 1 -0.000000487 0.000000556 0.000003609 10 1 -0.000002153 0.000000196 0.000004396 11 1 -0.000001704 -0.000000271 0.000003760 12 1 0.000000965 -0.000000756 -0.000000089 13 1 -0.000001662 -0.000004474 0.000009015 14 1 -0.000003818 0.000004262 -0.000000690 15 16 -0.000009051 -0.000017517 -0.000007262 16 8 -0.000000848 0.000011328 0.000002963 17 8 0.000002292 0.000006849 0.000001478 18 1 0.000003069 -0.000001919 0.000006158 19 1 0.000001901 -0.000002527 -0.000013901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044206 RMS 0.000010910 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035078 RMS 0.000006047 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 --- -0.04197 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01480 0.01735 0.01965 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03021 0.03193 0.03767 0.04069 0.04336 Eigenvalues --- 0.04549 0.04989 0.04999 0.05698 0.10314 Eigenvalues --- 0.10930 0.11041 0.11052 0.12195 0.12765 Eigenvalues --- 0.14794 0.14943 0.16010 0.25635 0.25676 Eigenvalues --- 0.26053 0.26206 0.27065 0.27391 0.27709 Eigenvalues --- 0.27990 0.31683 0.35717 0.39204 0.42878 Eigenvalues --- 0.49759 0.52289 0.57015 0.60772 0.63728 Eigenvalues --- 0.70465 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.56802 -0.56787 0.24225 -0.24221 0.19987 D22 A31 A28 A22 R3 1 -0.19984 0.12037 0.10380 0.10378 0.09791 Angle between quadratic step and forces= 62.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027224 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75881 -0.00004 0.00000 -0.00011 -0.00011 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59701 0.00002 0.00000 0.00002 0.00002 2.59703 R4 2.75392 -0.00001 0.00000 -0.00001 -0.00001 2.75391 R5 2.59703 -0.00002 0.00000 0.00000 0.00000 2.59703 R6 2.56043 -0.00002 0.00000 -0.00002 -0.00002 2.56041 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 0.00000 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56044 -0.00002 0.00000 -0.00002 -0.00002 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05207 -0.00001 0.00000 -0.00004 -0.00004 2.05203 R14 4.47439 0.00000 0.00000 0.00045 0.00045 4.47484 R15 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47532 0.00000 0.00000 -0.00048 -0.00048 4.47484 R18 2.04845 0.00000 0.00000 0.00002 0.00002 2.04847 R19 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 R20 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A2 2.09114 0.00000 0.00000 0.00001 0.00001 2.09115 A3 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A4 2.05908 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09115 0.00000 0.00000 -0.00001 -0.00001 2.09115 A6 2.11852 0.00000 0.00000 -0.00001 -0.00001 2.11851 A7 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A8 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A16 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A17 2.04451 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16680 0.00000 0.00000 0.00009 0.00009 2.16689 A20 1.59451 0.00000 0.00000 -0.00010 -0.00010 1.59440 A21 2.11520 0.00000 0.00000 0.00001 0.00001 2.11521 A22 1.44645 0.00000 0.00000 -0.00030 -0.00030 1.44614 A23 1.95101 0.00000 0.00000 -0.00010 -0.00010 1.95092 A24 1.97747 0.00001 0.00000 0.00042 0.00042 1.97789 A25 2.16681 0.00001 0.00000 0.00008 0.00008 2.16689 A26 1.59426 0.00001 0.00000 0.00014 0.00014 1.59440 A27 2.11531 -0.00001 0.00000 -0.00010 -0.00010 2.11521 A28 1.44596 0.00000 0.00000 0.00018 0.00018 1.44614 A29 1.95094 0.00000 0.00000 -0.00002 -0.00002 1.95092 A30 1.97806 -0.00001 0.00000 -0.00018 -0.00018 1.97789 A31 1.27902 -0.00001 0.00000 -0.00002 -0.00002 1.27900 A32 1.86895 0.00001 0.00000 0.00045 0.00045 1.86940 A33 1.98235 0.00000 0.00000 0.00007 0.00007 1.98242 A34 1.86961 0.00000 0.00000 -0.00021 -0.00021 1.86940 A35 1.98267 0.00000 0.00000 -0.00025 -0.00025 1.98242 A36 2.24421 0.00000 0.00000 -0.00003 -0.00003 2.24419 D1 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D2 -2.96234 0.00000 0.00000 -0.00010 -0.00010 -2.96244 D3 2.96229 0.00000 0.00000 0.00015 0.00015 2.96244 D4 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D5 -0.02519 0.00000 0.00000 -0.00015 -0.00015 -0.02534 D6 3.13347 0.00000 0.00000 -0.00007 -0.00007 3.13341 D7 -2.98440 -0.00001 0.00000 -0.00043 -0.00043 -2.98483 D8 0.17427 0.00000 0.00000 -0.00035 -0.00035 0.17392 D9 0.64335 -0.00001 0.00000 -0.00044 -0.00044 0.64290 D10 -0.79322 0.00000 0.00000 0.00000 0.00000 -0.79322 D11 -2.86113 -0.00001 0.00000 -0.00044 -0.00044 -2.86157 D12 -2.68393 0.00000 0.00000 -0.00016 -0.00016 -2.68408 D13 2.16269 0.00000 0.00000 0.00029 0.00029 2.16298 D14 0.09478 -0.00001 0.00000 -0.00015 -0.00015 0.09463 D15 0.02501 0.00000 0.00000 0.00033 0.00033 0.02534 D16 -3.13372 0.00000 0.00000 0.00032 0.00032 -3.13341 D17 2.98452 0.00000 0.00000 0.00031 0.00031 2.98483 D18 -0.17421 0.00000 0.00000 0.00030 0.00030 -0.17392 D19 -0.64259 0.00000 0.00000 -0.00031 -0.00031 -0.64290 D20 0.79322 0.00000 0.00000 0.00000 0.00000 0.79322 D21 2.86173 0.00000 0.00000 -0.00016 -0.00016 2.86157 D22 2.68438 0.00000 0.00000 -0.00029 -0.00029 2.68408 D23 -2.16299 0.00000 0.00000 0.00002 0.00002 -2.16298 D24 -0.09449 0.00000 0.00000 -0.00014 -0.00014 -0.09463 D25 -0.02574 0.00000 0.00000 -0.00027 -0.00027 -0.02600 D26 3.12071 0.00000 0.00000 -0.00003 -0.00003 3.12068 D27 3.13374 0.00000 0.00000 -0.00025 -0.00025 3.13348 D28 -0.00300 0.00000 0.00000 -0.00002 -0.00002 -0.00302 D29 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D30 -3.13687 0.00000 0.00000 0.00017 0.00017 -3.13670 D31 3.13694 0.00000 0.00000 -0.00024 -0.00024 3.13670 D32 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D33 0.02577 0.00000 0.00000 0.00023 0.00023 0.02600 D34 -3.13363 0.00000 0.00000 0.00014 0.00014 -3.13348 D35 -3.12071 0.00000 0.00000 0.00003 0.00003 -3.12068 D36 0.00308 0.00000 0.00000 -0.00006 -0.00006 0.00302 D37 0.87972 0.00000 0.00000 0.00001 0.00001 0.87973 D38 2.68184 -0.00001 0.00000 -0.00032 -0.00032 2.68151 D39 -1.02206 0.00000 0.00000 0.00031 0.00031 -1.02176 D40 -1.28897 0.00000 0.00000 -0.00011 -0.00011 -1.28909 D41 0.51315 -0.00001 0.00000 -0.00045 -0.00045 0.51270 D42 3.09243 0.00000 0.00000 0.00018 0.00018 3.09261 D43 3.06223 0.00000 0.00000 0.00010 0.00010 3.06233 D44 -1.41884 0.00000 0.00000 -0.00023 -0.00023 -1.41907 D45 1.16044 0.00001 0.00000 0.00040 0.00040 1.16084 D46 -0.87976 0.00000 0.00000 0.00003 0.00003 -0.87973 D47 -2.68102 -0.00001 0.00000 -0.00050 -0.00050 -2.68151 D48 1.02162 0.00000 0.00000 0.00014 0.00014 1.02176 D49 1.28900 0.00000 0.00000 0.00008 0.00008 1.28909 D50 -0.51225 0.00000 0.00000 -0.00044 -0.00044 -0.51270 D51 -3.09280 0.00000 0.00000 0.00019 0.00019 -3.09261 D52 -3.06246 0.00000 0.00000 0.00013 0.00013 -3.06233 D53 1.41947 0.00000 0.00000 -0.00039 -0.00039 1.41907 D54 -1.16108 0.00000 0.00000 0.00024 0.00024 -1.16084 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001571 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-3.109565D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3677 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3682 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9765 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8134 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3808 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9768 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8143 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3824 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.413 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1417 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4378 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5943 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6233 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7818 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5946 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6231 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4131 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1421 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4374 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1487 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3585 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1919 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8754 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7847 -DE/DX = 0.0 ! ! A24 A(15,7,19) 113.3006 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1493 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3446 -DE/DX = 0.0 ! ! A27 A(2,8,18) 121.1984 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8474 -DE/DX = 0.0 ! ! A29 A(14,8,18) 111.7804 -DE/DX = 0.0 ! ! A30 A(15,8,18) 113.3347 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2824 -DE/DX = 0.0 ! ! A32 A(7,15,16) 107.0831 -DE/DX = 0.0 ! ! A33 A(7,15,17) 113.5803 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1208 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5984 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.584 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0071 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7296 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7266 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0101 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4434 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5348 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -170.9934 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9848 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8611 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4483 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9307 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7776 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.913 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4306 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.433 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5491 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0004 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9817 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8176 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4484 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.965 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.8035 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9305 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4139 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4745 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8037 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5498 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.172 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0012 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7294 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7334 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0029 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4766 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5436 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8034 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1764 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4043 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 153.658 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -58.5598 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8526 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 29.4011 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 177.1833 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 175.4527 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -81.2936 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 66.4886 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.4067 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6111 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5344 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8544 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -29.35 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -177.2046 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -175.4662 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 81.3294 -DE/DX = 0.0 ! ! 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YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 16:48:45 2016.