Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 236. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_ product_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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. 0. 0. C 1.44578 0. 0. C 2.14447 1.19044 0. C 1.41797 2.39293 0.00013 C 0.02801 2.39293 0.00025 C -0.69854 1.19046 0.00025 C -0.427 -1.39372 -0.00023 C 1.87276 -1.39356 -0.00014 H 3.24325 1.20697 -0.00015 H 1.96394 3.34817 0.00015 H -0.518 3.34814 0.00049 H -1.7973 1.20716 0.00045 H -1.46313 -1.72416 -0.00023 H 2.45535 -1.5929 0.87493 S 0.72262 -2.2052 -0.00032 O 0.72224 -3.1696 1.36307 O 0.72239 -3.16915 -1.36403 H -0.99027 -0.42624 -0.25475 H 2.45547 -1.59268 -0.87519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 1.0875 estimate D2E/DX2 ! ! R14 R(7,15) 1.4072 estimate D2E/DX2 ! ! R15 R(7,18) 1.1481 estimate D2E/DX2 ! ! R16 R(8,14) 1.07 estimate D2E/DX2 ! ! R17 R(8,15) 1.4077 estimate D2E/DX2 ! ! R18 R(8,19) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.67 estimate D2E/DX2 ! ! R20 R(15,17) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 124.7225 estimate D2E/DX2 ! ! A20 A(1,7,15) 108.183 estimate D2E/DX2 ! ! A21 A(1,7,18) 48.5491 estimate D2E/DX2 ! ! A22 A(13,7,15) 127.0945 estimate D2E/DX2 ! ! A23 A(13,7,18) 77.7972 estimate D2E/DX2 ! ! A24 A(15,7,18) 152.4703 estimate D2E/DX2 ! ! A25 A(2,8,14) 109.7276 estimate D2E/DX2 ! ! A26 A(2,8,15) 108.1756 estimate D2E/DX2 ! ! A27 A(2,8,19) 109.7276 estimate D2E/DX2 ! ! A28 A(14,8,15) 109.7276 estimate D2E/DX2 ! ! A29 A(14,8,19) 109.7325 estimate D2E/DX2 ! ! A30 A(15,8,19) 109.7276 estimate D2E/DX2 ! ! A31 A(7,15,8) 109.5728 estimate D2E/DX2 ! ! A32 A(7,15,16) 109.4378 estimate D2E/DX2 ! ! A33 A(7,15,17) 109.4392 estimate D2E/DX2 ! ! A34 A(8,15,16) 109.4538 estimate D2E/DX2 ! ! A35 A(8,15,17) 109.4525 estimate D2E/DX2 ! ! A36 A(16,15,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9938 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 179.9965 estimate D2E/DX2 ! ! D10 D(2,1,7,15) 0.0018 estimate D2E/DX2 ! ! D11 D(2,1,7,18) -162.7843 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -0.0004 estimate D2E/DX2 ! ! D13 D(6,1,7,15) -179.9951 estimate D2E/DX2 ! ! D14 D(6,1,7,18) 17.2189 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.9984 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0013 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -119.6761 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 0.0041 estimate D2E/DX2 ! ! D21 D(1,2,8,19) 119.6843 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 60.3308 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -179.989 estimate D2E/DX2 ! ! D24 D(3,2,8,19) -60.3088 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 0.0008 estimate D2E/DX2 ! ! D38 D(1,7,15,16) 120.0212 estimate D2E/DX2 ! ! D39 D(1,7,15,17) -120.0188 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -179.9938 estimate D2E/DX2 ! ! D41 D(13,7,15,16) -59.9733 estimate D2E/DX2 ! ! D42 D(13,7,15,17) 59.9866 estimate D2E/DX2 ! ! D43 D(18,7,15,8) 28.6797 estimate D2E/DX2 ! ! D44 D(18,7,15,16) 148.7001 estimate D2E/DX2 ! ! D45 D(18,7,15,17) -91.3399 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -0.003 estimate D2E/DX2 ! ! D47 D(2,8,15,16) -120.0137 estimate D2E/DX2 ! ! D48 D(2,8,15,17) 120.0084 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 119.6771 estimate D2E/DX2 ! ! D50 D(14,8,15,16) -0.3335 estimate D2E/DX2 ! ! D51 D(14,8,15,17) -120.3114 estimate D2E/DX2 ! ! D52 D(19,8,15,7) -119.6832 estimate D2E/DX2 ! ! D53 D(19,8,15,16) 120.3061 estimate D2E/DX2 ! ! D54 D(19,8,15,17) 0.3282 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 1.445779 0.000000 0.000000 3 6 0 2.144467 1.190440 0.000000 4 6 0 1.417972 2.392928 0.000130 5 6 0 0.028009 2.392927 0.000247 6 6 0 -0.698541 1.190462 0.000252 7 6 0 -0.427004 -1.393719 -0.000230 8 6 0 1.872756 -1.393559 -0.000143 9 1 0 3.243254 1.206973 -0.000147 10 1 0 1.963939 3.348170 0.000150 11 1 0 -0.517996 3.348136 0.000485 12 1 0 -1.797303 1.207164 0.000454 13 1 0 -1.463133 -1.724163 -0.000230 14 1 0 2.455346 -1.592897 0.874930 15 16 0 0.722621 -2.205199 -0.000322 16 8 0 0.722244 -3.169602 1.363066 17 8 0 0.722392 -3.169146 -1.364032 18 1 0 -0.990268 -0.426239 -0.254755 19 1 0 2.455466 -1.592681 -0.875186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.334357 1.457503 2.598245 3.813701 4.211955 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 H 2.261304 3.381495 4.637854 5.025058 4.378805 14 H 3.054759 2.078954 2.934129 4.210490 4.748035 15 S 2.320578 2.320746 3.681306 4.650407 4.650296 16 O 3.525048 3.525312 4.784415 5.769174 5.768965 17 O 3.525042 3.525246 4.784232 5.769007 5.768889 18 H 1.107796 2.486143 3.536257 3.716489 3.008257 19 H 3.054815 2.078954 2.934013 4.210422 4.748052 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.645371 2.299760 0.000000 9 H 3.941830 4.498266 2.939563 0.000000 10 H 3.427025 5.310567 4.742606 2.494268 0.000000 11 H 2.165214 4.742728 5.310308 4.328000 2.481935 12 H 1.098889 2.939781 4.498121 5.040557 4.327915 13 H 3.013244 1.087546 3.352231 5.544514 6.121551 14 H 4.296412 3.018861 1.070000 3.037406 5.041911 15 S 3.681062 1.407174 1.407683 4.242229 5.690411 16 O 4.783936 2.516567 2.517209 5.231467 6.773529 17 O 4.783984 2.516587 2.517189 5.231190 6.773318 18 H 1.662484 1.148072 3.032729 4.544768 4.799841 19 H 4.296514 3.018902 1.070000 3.037164 5.041807 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.159603 2.950313 0.000000 14 H 5.832601 5.166244 4.017165 0.000000 15 S 5.690225 4.241962 2.238061 2.035514 0.000000 16 O 6.773162 5.230765 2.953598 2.393306 1.670000 17 O 6.773141 5.230944 2.953719 3.240469 1.670000 18 H 3.812360 1.839685 1.404632 3.809139 2.482625 19 H 5.832662 5.166422 4.017244 1.750116 2.035514 16 17 18 19 16 O 0.000000 17 O 2.727099 0.000000 18 H 3.616087 3.418661 0.000000 19 H 3.240449 2.393274 3.690340 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 0.639120 0.714736 0.009153 2 6 0 0.632222 -0.730974 -0.003181 3 6 0 1.819315 -1.435309 -0.009121 4 6 0 3.025255 -0.714588 -0.002774 5 6 0 3.031886 0.675308 0.009200 6 6 0 1.832902 1.407561 0.015384 7 6 0 -0.752546 1.148372 0.012542 8 6 0 -0.763358 -1.151280 -0.006989 9 1 0 1.830605 -2.534121 -0.018642 10 1 0 3.977882 -1.265087 -0.007396 11 1 0 3.989690 1.216727 0.014112 12 1 0 1.854846 2.506189 0.024959 13 1 0 -1.078042 2.186028 0.021376 14 1 0 -0.965524 -1.740356 0.863079 15 16 0 -1.569502 0.002674 0.002630 16 8 0 -2.533969 -0.003978 1.365956 17 8 0 -2.533359 0.019136 -1.361045 18 1 0 0.217626 1.709164 -0.237152 19 1 0 -0.965208 -1.725547 -0.886974 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5893479 0.7114665 0.6451564 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.1565371231 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) = 0.345895320075 A.U. after 21 cycles NFock= 20 Conv=0.58D-08 -V/T= 1.0100 ********************************************************************** 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 -- -1.34470 -1.18921 -1.13078 -1.01527 -0.98770 Alpha occ. eigenvalues -- -0.88509 -0.86838 -0.84968 -0.81955 -0.76158 Alpha occ. eigenvalues -- -0.69905 -0.66485 -0.65840 -0.63000 -0.61617 Alpha occ. eigenvalues -- -0.59313 -0.57973 -0.56324 -0.52931 -0.51589 Alpha occ. eigenvalues -- -0.50160 -0.48046 -0.43978 -0.42847 -0.38291 Alpha occ. eigenvalues -- -0.33523 -0.33311 -0.32053 -0.31548 Alpha virt. eigenvalues -- -0.07356 -0.06081 0.01296 0.02132 0.03186 Alpha virt. eigenvalues -- 0.05689 0.07426 0.08880 0.09681 0.10278 Alpha virt. eigenvalues -- 0.10759 0.11726 0.12653 0.13045 0.13631 Alpha virt. eigenvalues -- 0.13710 0.15622 0.16030 0.16127 0.16320 Alpha virt. eigenvalues -- 0.17546 0.18074 0.19366 0.36874 0.37129 Alpha virt. eigenvalues -- 0.37665 0.38488 0.39039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.022019 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843569 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150778 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.119148 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.082145 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.227644 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 5.242580 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.979368 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.815546 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.828397 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.830424 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818838 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 0.661183 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.684419 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.255684 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 7.103586 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 7.115315 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.532928 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 0.686427 Mulliken charges: 1 1 C -0.022019 2 C 0.156431 3 C -0.150778 4 C -0.119148 5 C -0.082145 6 C -0.227644 7 C -1.242580 8 C -0.979368 9 H 0.184454 10 H 0.171603 11 H 0.169576 12 H 0.181162 13 H 0.338817 14 H 0.315581 15 S 2.744316 16 O -1.103586 17 O -1.115315 18 H 0.467072 19 H 0.313573 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.445054 2 C 0.156431 3 C 0.033675 4 C 0.052454 5 C 0.087430 6 C -0.046482 7 C -0.903763 8 C -0.350215 15 S 2.744316 16 O -1.103586 17 O -1.115315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.8711 Y= 0.2087 Z= -0.5939 Tot= 14.8844 N-N= 3.471565371231D+02 E-N=-6.203121339989D+02 KE=-3.443060032244D+01 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 0.136303050 0.112148517 0.038179655 2 6 -0.006846565 0.058301485 -0.001369938 3 6 0.005598022 -0.002363014 0.000177584 4 6 0.001984047 0.006593028 -0.000008775 5 6 -0.003349953 0.006527662 -0.000493055 6 6 -0.007683658 0.060968596 0.007773911 7 6 -0.184259850 0.074264095 0.008216047 8 6 0.232996144 0.167784136 -0.000829460 9 1 -0.003080740 -0.000683023 0.000158855 10 1 -0.001431619 -0.002837845 0.000075551 11 1 0.001074200 -0.003037102 0.000058193 12 1 0.000641506 0.003967207 0.001278540 13 1 -0.023413430 -0.023074445 0.009328636 14 1 0.044666128 -0.005433041 0.035388323 15 16 -0.091869055 -0.546266077 0.004236077 16 8 0.006532662 0.063835475 -0.082572066 17 8 0.006323927 0.064333013 0.081025105 18 1 -0.159058392 -0.029612687 -0.065678594 19 1 0.044873576 -0.005415982 -0.034944588 ------------------------------------------------------------------- Cartesian Forces: Max 0.546266077 RMS 0.096318304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.336787464 RMS 0.055896640 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01644 0.01656 0.01997 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02224 0.02240 0.03791 Eigenvalues --- 0.04286 0.05230 0.06218 0.08025 0.08485 Eigenvalues --- 0.10075 0.10921 0.11495 0.12884 0.14730 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17175 0.22000 0.22478 0.22763 0.23888 Eigenvalues --- 0.24624 0.28880 0.33654 0.33655 0.33803 Eigenvalues --- 0.33805 0.34463 0.35098 0.35212 0.37230 Eigenvalues --- 0.37230 0.37283 0.39757 0.39757 0.42016 Eigenvalues --- 0.43675 0.46217 0.47671 0.48700 1.06621 Eigenvalues --- 1.11886 RFO step: Lambda=-3.52392159D-01 EMin= 1.64423518D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.05415956 RMS(Int)= 0.00135275 Iteration 2 RMS(Cart)= 0.00127163 RMS(Int)= 0.00027162 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00027158 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.05983 0.00000 0.01892 0.01854 2.75067 R2 2.60834 0.06746 0.00000 0.03806 0.03809 2.64644 R3 2.75459 0.23434 0.00000 0.15034 0.15067 2.90526 R4 2.60845 0.00621 0.00000 0.00236 0.00233 2.61078 R5 2.75428 0.06361 0.00000 0.03487 0.03430 2.78858 R6 2.65490 -0.00088 0.00000 -0.00037 -0.00041 2.65449 R7 2.07664 -0.00309 0.00000 -0.00214 -0.00214 2.07451 R8 2.62665 -0.00767 0.00000 -0.00314 -0.00315 2.62350 R9 2.07919 -0.00317 0.00000 -0.00220 -0.00220 2.07699 R10 2.65491 -0.00232 0.00000 -0.00016 -0.00013 2.65478 R11 2.07917 -0.00317 0.00000 -0.00220 -0.00220 2.07697 R12 2.07660 -0.00058 0.00000 -0.00040 -0.00040 2.07620 R13 2.05516 0.02932 0.00000 0.01989 0.01989 2.07505 R14 2.65917 0.27538 0.00000 0.09342 0.09401 2.75318 R15 2.16954 0.06764 0.00000 0.05034 0.05034 2.21988 R16 2.02201 0.05427 0.00000 0.03574 0.03574 2.05774 R17 2.66013 0.33679 0.00000 0.11189 0.11192 2.77206 R18 2.02201 0.05402 0.00000 0.03557 0.03557 2.05758 R19 3.15584 -0.10428 0.00000 -0.06635 -0.06635 3.08950 R20 3.15584 -0.10330 0.00000 -0.06572 -0.06572 3.09012 A1 2.10144 -0.03912 0.00000 -0.02426 -0.02429 2.07715 A2 1.86809 0.04956 0.00000 0.01541 0.01543 1.88353 A3 2.31365 -0.01044 0.00000 0.00885 0.00885 2.32250 A4 2.10154 -0.00318 0.00000 0.00447 0.00480 2.10634 A5 1.86811 0.05870 0.00000 0.01987 0.01904 1.88715 A6 2.31354 -0.05552 0.00000 -0.02433 -0.02386 2.28968 A7 2.06738 0.01912 0.00000 0.00910 0.00896 2.07633 A8 2.11658 -0.01022 0.00000 -0.00517 -0.00510 2.11149 A9 2.09922 -0.00890 0.00000 -0.00393 -0.00387 2.09536 A10 2.11427 0.00250 0.00000 -0.00113 -0.00125 2.11302 A11 2.07888 -0.00142 0.00000 0.00040 0.00046 2.07935 A12 2.09003 -0.00108 0.00000 0.00072 0.00078 2.09082 A13 2.11431 0.00246 0.00000 0.00036 0.00031 2.11462 A14 2.09008 -0.00063 0.00000 0.00037 0.00040 2.09048 A15 2.07880 -0.00183 0.00000 -0.00074 -0.00071 2.07808 A16 2.06743 0.01821 0.00000 0.01145 0.01145 2.07889 A17 2.11664 -0.00498 0.00000 -0.00188 -0.00188 2.11476 A18 2.09911 -0.01323 0.00000 -0.00957 -0.00957 2.08954 A19 2.17682 0.07065 0.00000 0.05904 0.05857 2.23538 A20 1.88815 -0.05854 0.00000 -0.03866 -0.03841 1.84974 A21 0.84734 0.12342 0.00000 0.11119 0.11026 0.95760 A22 2.21822 -0.01211 0.00000 -0.02038 -0.02060 2.19762 A23 1.35782 -0.05360 0.00000 -0.05233 -0.05214 1.30568 A24 2.66111 0.06601 0.00000 0.07314 0.07383 2.73494 A25 1.91511 -0.00879 0.00000 -0.01212 -0.01216 1.90295 A26 1.88802 -0.00545 0.00000 0.00445 0.00395 1.89197 A27 1.91511 0.00486 0.00000 0.00201 0.00223 1.91734 A28 1.91511 0.00879 0.00000 0.00683 0.00702 1.92213 A29 1.91519 -0.01138 0.00000 -0.01132 -0.01144 1.90375 A30 1.91511 0.01213 0.00000 0.01042 0.01046 1.92557 A31 1.91241 -0.04428 0.00000 -0.00107 -0.00035 1.91205 A32 1.91005 0.02473 0.00000 0.01108 0.01103 1.92108 A33 1.91007 0.00978 0.00000 -0.00212 -0.00250 1.90758 A34 1.91033 0.00174 0.00000 -0.00999 -0.01020 1.90013 A35 1.91031 0.01074 0.00000 -0.00207 -0.00229 1.90802 A36 1.91063 -0.00268 0.00000 0.00418 0.00426 1.91490 D1 -0.00021 -0.00604 0.00000 -0.00639 -0.00647 -0.00669 D2 3.14148 -0.01123 0.00000 -0.01238 -0.01275 3.12873 D3 3.14143 -0.00658 0.00000 -0.00715 -0.00719 3.13424 D4 -0.00006 -0.01177 0.00000 -0.01314 -0.01347 -0.01353 D5 0.00021 0.00495 0.00000 0.00531 0.00541 0.00562 D6 -3.14138 0.00219 0.00000 0.00239 0.00241 -3.13897 D7 -3.14144 0.00564 0.00000 0.00629 0.00634 -3.13510 D8 0.00015 0.00289 0.00000 0.00337 0.00335 0.00350 D9 3.14153 -0.00584 0.00000 -0.00675 -0.00750 3.13403 D10 0.00003 0.02136 0.00000 0.02305 0.02315 0.02318 D11 -2.84112 -0.02121 0.00000 -0.01822 -0.01836 -2.85948 D12 -0.00001 -0.00646 0.00000 -0.00763 -0.00836 -0.00837 D13 -3.14151 0.02074 0.00000 0.02217 0.02229 -3.11921 D14 0.30053 -0.02183 0.00000 -0.01910 -0.01922 0.28130 D15 0.00011 0.00291 0.00000 0.00298 0.00306 0.00317 D16 -3.14144 -0.00036 0.00000 -0.00060 -0.00058 3.14117 D17 3.14156 0.00965 0.00000 0.01075 0.01099 -3.13063 D18 0.00002 0.00638 0.00000 0.00718 0.00735 0.00737 D19 -2.08874 -0.00421 0.00000 -0.00527 -0.00504 -2.09379 D20 0.00007 -0.00195 0.00000 -0.00138 -0.00128 -0.00121 D21 2.08888 0.01231 0.00000 0.01508 0.01516 2.10405 D22 1.05297 -0.01029 0.00000 -0.01228 -0.01222 1.04075 D23 -3.14140 -0.00804 0.00000 -0.00840 -0.00845 3.13333 D24 -1.05259 0.00623 0.00000 0.00806 0.00799 -1.04460 D25 -0.00001 0.00108 0.00000 0.00127 0.00133 0.00132 D26 3.14157 -0.00119 0.00000 -0.00127 -0.00128 3.14029 D27 3.14153 0.00432 0.00000 0.00480 0.00493 -3.13672 D28 -0.00007 0.00204 0.00000 0.00227 0.00232 0.00225 D29 0.00001 -0.00213 0.00000 -0.00229 -0.00235 -0.00234 D30 3.14145 -0.00147 0.00000 -0.00164 -0.00170 3.13974 D31 -3.14157 0.00016 0.00000 0.00025 0.00028 -3.14129 D32 -0.00013 0.00082 0.00000 0.00091 0.00092 0.00079 D33 -0.00011 -0.00098 0.00000 -0.00109 -0.00116 -0.00127 D34 3.14148 0.00175 0.00000 0.00180 0.00179 -3.13992 D35 -3.14155 -0.00163 0.00000 -0.00174 -0.00180 3.13983 D36 0.00004 0.00109 0.00000 0.00114 0.00115 0.00119 D37 0.00001 -0.02305 0.00000 -0.02441 -0.02408 -0.02407 D38 2.09477 -0.03287 0.00000 -0.03051 -0.03003 2.06474 D39 -2.09472 -0.01508 0.00000 -0.01991 -0.01954 -2.11426 D40 -3.14148 0.00497 0.00000 0.00629 0.00571 -3.13578 D41 -1.04673 -0.00485 0.00000 0.00020 -0.00024 -1.04697 D42 1.04696 0.01294 0.00000 0.01079 0.01025 1.05721 D43 0.50056 0.03069 0.00000 0.03320 0.03326 0.53382 D44 2.59531 0.02087 0.00000 0.02711 0.02731 2.62262 D45 -1.59418 0.03866 0.00000 0.03770 0.03780 -1.55638 D46 -0.00005 0.01561 0.00000 0.01610 0.01648 0.01643 D47 -2.09463 0.01139 0.00000 0.00932 0.00945 -2.08518 D48 2.09454 0.00705 0.00000 0.01157 0.01181 2.10636 D49 2.08876 0.00681 0.00000 0.00806 0.00821 2.09697 D50 -0.00582 0.00259 0.00000 0.00128 0.00118 -0.00464 D51 -2.09983 -0.00175 0.00000 0.00353 0.00355 -2.09628 D52 -2.08887 0.00592 0.00000 0.00493 0.00516 -2.08371 D53 2.09974 0.00170 0.00000 -0.00185 -0.00187 2.09786 D54 0.00573 -0.00264 0.00000 0.00041 0.00049 0.00622 Item Value Threshold Converged? Maximum Force 0.336787 0.000450 NO RMS Force 0.055897 0.000300 NO Maximum Displacement 0.316553 0.001800 NO RMS Displacement 0.054316 0.001200 NO Predicted change in Energy=-1.453823D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014321 0.016813 -0.006409 2 6 0 1.441269 0.016110 -0.007635 3 6 0 2.146872 1.203897 -0.004596 4 6 0 1.437695 2.416402 0.003601 5 6 0 0.049531 2.434411 0.010200 6 6 0 -0.692921 1.241786 0.006096 7 6 0 -0.488033 -1.445707 -0.021247 8 6 0 1.899673 -1.386530 -0.003654 9 1 0 3.244641 1.209016 -0.005104 10 1 0 1.996184 3.363019 0.007289 11 1 0 -0.483826 3.395377 0.018324 12 1 0 -1.790795 1.283596 0.009892 13 1 0 -1.518987 -1.823703 -0.017785 14 1 0 2.499442 -1.561540 0.888184 15 16 0 0.720491 -2.259070 0.001741 16 8 0 0.750882 -3.180718 1.351745 17 8 0 0.751345 -3.218549 -1.322040 18 1 0 -1.157781 -0.515532 -0.278451 19 1 0 2.508638 -1.579082 -0.885482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455590 0.000000 3 C 2.465750 1.381565 0.000000 4 C 2.804724 2.400321 1.404695 0.000000 5 C 2.418499 2.790240 2.431713 1.388297 0.000000 6 C 1.400433 2.461146 2.840066 2.432951 1.404851 7 C 1.537396 2.420599 3.736763 4.315660 3.917305 8 C 2.373341 1.475652 2.602195 3.830897 4.245328 9 H 3.470185 2.162217 1.097781 2.173226 3.422069 10 H 3.903769 3.392633 2.164407 1.099094 2.156799 11 H 3.411121 3.889230 3.423986 2.156583 1.099086 12 H 2.181941 3.471753 3.938500 3.421467 2.170524 13 H 2.377320 3.485417 4.754478 5.169228 4.537904 14 H 3.100080 2.100286 2.927286 4.211154 4.768705 15 S 2.391580 2.386640 3.745229 4.730161 4.741205 16 O 3.557291 3.541787 4.797217 5.798013 5.815609 17 O 3.575569 3.559027 4.820911 5.829328 5.850074 18 H 1.290310 2.666655 3.735260 3.925848 3.200482 19 H 3.112068 2.110575 2.941395 4.230990 4.791407 6 7 8 9 10 6 C 0.000000 7 C 2.695430 0.000000 8 C 3.691840 2.388504 0.000000 9 H 3.937714 4.580466 2.923321 0.000000 10 H 3.425043 5.412577 4.750543 2.489684 0.000000 11 H 2.163753 4.841247 5.343051 4.322289 2.480245 12 H 1.098677 3.024442 4.555141 5.036011 4.320326 13 H 3.174930 1.098071 3.446528 5.647097 6.265712 14 H 4.339113 3.124978 1.088910 3.004874 5.027975 15 S 3.775413 1.456921 1.466910 4.289406 5.765008 16 O 4.842920 2.535800 2.525061 5.227775 6.795501 17 O 4.872826 2.524102 2.532408 5.249208 6.828893 18 H 1.839898 1.174710 3.190953 4.736043 5.007225 19 H 4.359150 3.121655 1.088823 3.015005 5.048169 11 12 13 14 15 11 H 0.000000 12 H 2.483518 0.000000 13 H 5.320871 3.119288 0.000000 14 H 5.850434 5.222292 4.127624 0.000000 15 S 5.781300 4.342477 2.281488 2.106418 0.000000 16 O 6.822576 5.309500 2.978155 2.427774 1.634891 17 O 6.860484 5.339085 2.966662 3.269038 1.635221 18 H 3.979636 1.928914 1.381930 3.978751 2.578050 19 H 5.875113 5.242303 4.127287 1.773776 2.108795 16 17 18 19 16 O 0.000000 17 O 2.674053 0.000000 18 H 3.661114 3.469891 0.000000 19 H 3.264985 2.442645 3.865522 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 0.662447 0.733813 0.001847 2 6 0 0.656543 -0.721685 -0.013402 3 6 0 1.841803 -1.431516 -0.017919 4 6 0 3.056839 -0.726780 -0.003666 5 6 0 3.079812 0.661183 0.016295 6 6 0 1.889844 1.407889 0.020106 7 6 0 -0.798379 1.212860 -0.007492 8 6 0 -0.747723 -1.175101 -0.012940 9 1 0 1.843001 -2.529241 -0.029006 10 1 0 4.001457 -1.288651 -0.005963 11 1 0 4.042682 1.191006 0.028943 12 1 0 1.935578 2.505519 0.034451 13 1 0 -1.172689 2.245074 0.006144 14 1 0 -0.924335 -1.782808 0.873189 15 16 0 -1.616041 0.007079 0.004371 16 8 0 -2.536975 -0.033032 1.354609 17 8 0 -2.576424 -0.007595 -1.319032 18 1 0 0.134027 1.881734 -0.258827 19 1 0 -0.942982 -1.774850 -0.900471 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5696973 0.6939188 0.6260401 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 344.2382898760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000557 -0.001232 -0.000847 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.210839914640 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 1.0062 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 0.074687139 0.061367877 0.024708149 2 6 -0.023780512 0.028183882 -0.001453178 3 6 0.003848699 -0.002828249 0.000159560 4 6 0.003714971 0.004950037 0.000093766 5 6 -0.004832922 0.002585966 -0.000340418 6 6 0.000835999 0.013994166 0.003643301 7 6 -0.124710265 0.115683185 -0.000046139 8 6 0.166452673 0.137901481 -0.001410977 9 1 -0.002694160 -0.000756249 0.000031633 10 1 -0.001215734 -0.002557712 -0.000011902 11 1 0.000840115 -0.002839212 0.000061241 12 1 0.002890805 0.001837257 0.001024134 13 1 -0.013545879 -0.014305806 0.010269639 14 1 0.032013108 -0.002918880 0.022038437 15 16 -0.065184820 -0.426620652 0.005188778 16 8 0.003041473 0.057490612 -0.074639004 17 8 0.004033080 0.059065778 0.071967400 18 1 -0.087987908 -0.027615370 -0.040108541 19 1 0.031594137 -0.002618111 -0.021175877 ------------------------------------------------------------------- Cartesian Forces: Max 0.426620652 RMS 0.073119215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.244025604 RMS 0.037437578 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.35D-01 DEPred=-1.45D-01 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4348D-01 Trust test= 9.29D-01 RLast= 3.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09241244 RMS(Int)= 0.01208551 Iteration 2 RMS(Cart)= 0.01914705 RMS(Int)= 0.00178177 Iteration 3 RMS(Cart)= 0.00016712 RMS(Int)= 0.00177102 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00177102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75067 0.02477 0.03708 0.00000 0.03495 2.78562 R2 2.64644 0.01672 0.07619 0.00000 0.07643 2.72287 R3 2.90526 0.10750 0.30134 0.00000 0.30327 3.20853 R4 2.61078 0.00206 0.00467 0.00000 0.00449 2.61527 R5 2.78858 0.03359 0.06859 0.00000 0.06522 2.85380 R6 2.65449 -0.00221 -0.00081 0.00000 -0.00106 2.65342 R7 2.07451 -0.00270 -0.00427 0.00000 -0.00427 2.07023 R8 2.62350 -0.00416 -0.00630 0.00000 -0.00638 2.61712 R9 2.07699 -0.00282 -0.00440 0.00000 -0.00440 2.07259 R10 2.65478 -0.00363 -0.00026 0.00000 -0.00009 2.65469 R11 2.07697 -0.00289 -0.00439 0.00000 -0.00439 2.07258 R12 2.07620 -0.00282 -0.00080 0.00000 -0.00080 2.07539 R13 2.07505 0.01767 0.03978 0.00000 0.03978 2.11483 R14 2.75318 0.19575 0.18802 0.00000 0.19128 2.94446 R15 2.21988 0.03708 0.10068 0.00000 0.10068 2.32056 R16 2.05774 0.03615 0.07147 0.00000 0.07147 2.12921 R17 2.77206 0.24403 0.22385 0.00000 0.22384 2.99589 R18 2.05758 0.03528 0.07114 0.00000 0.07114 2.12872 R19 3.08950 -0.09399 -0.13269 0.00000 -0.13269 2.95681 R20 3.09012 -0.09284 -0.13145 0.00000 -0.13145 2.95867 A1 2.07715 -0.01709 -0.04857 0.00000 -0.04880 2.02835 A2 1.88353 0.03916 0.03087 0.00000 0.03132 1.91485 A3 2.32250 -0.02207 0.01770 0.00000 0.01748 2.33999 A4 2.10634 -0.00295 0.00960 0.00000 0.01159 2.11793 A5 1.88715 0.04237 0.03808 0.00000 0.03331 1.92046 A6 2.28968 -0.03944 -0.04772 0.00000 -0.04510 2.24458 A7 2.07633 0.01001 0.01791 0.00000 0.01707 2.09340 A8 2.11149 -0.00577 -0.01019 0.00000 -0.00978 2.10171 A9 2.09536 -0.00425 -0.00773 0.00000 -0.00734 2.08802 A10 2.11302 -0.00204 -0.00250 0.00000 -0.00325 2.10977 A11 2.07935 0.00075 0.00093 0.00000 0.00129 2.08064 A12 2.09082 0.00128 0.00157 0.00000 0.00193 2.09275 A13 2.11462 -0.00001 0.00062 0.00000 0.00032 2.11494 A14 2.09048 0.00067 0.00080 0.00000 0.00095 2.09143 A15 2.07808 -0.00066 -0.00142 0.00000 -0.00127 2.07681 A16 2.07889 0.01205 0.02290 0.00000 0.02292 2.10181 A17 2.11476 -0.00400 -0.00376 0.00000 -0.00379 2.11097 A18 2.08954 -0.00806 -0.01914 0.00000 -0.01917 2.07037 A19 2.23538 0.03606 0.11713 0.00000 0.11350 2.34888 A20 1.84974 -0.02614 -0.07682 0.00000 -0.07579 1.77396 A21 0.95760 0.06462 0.22052 0.00000 0.21331 1.17092 A22 2.19762 -0.01044 -0.04119 0.00000 -0.04128 2.15634 A23 1.30568 -0.02899 -0.10427 0.00000 -0.10219 1.20349 A24 2.73494 0.04084 0.14766 0.00000 0.15076 2.88570 A25 1.90295 -0.00265 -0.02431 0.00000 -0.02442 1.87853 A26 1.89197 -0.01272 0.00790 0.00000 0.00476 1.89673 A27 1.91734 0.00534 0.00446 0.00000 0.00592 1.92326 A28 1.92213 0.00911 0.01404 0.00000 0.01513 1.93726 A29 1.90375 -0.01048 -0.02288 0.00000 -0.02359 1.88016 A30 1.92557 0.01136 0.02092 0.00000 0.02125 1.94682 A31 1.91205 -0.04305 -0.00070 0.00000 0.00358 1.91563 A32 1.92108 0.01952 0.02207 0.00000 0.02185 1.94294 A33 1.90758 0.01184 -0.00499 0.00000 -0.00718 1.90040 A34 1.90013 0.00455 -0.02040 0.00000 -0.02143 1.87870 A35 1.90802 0.00931 -0.00457 0.00000 -0.00613 1.90189 A36 1.91490 -0.00238 0.00852 0.00000 0.00899 1.92388 D1 -0.00669 -0.00359 -0.01295 0.00000 -0.01367 -0.02035 D2 3.12873 -0.00716 -0.02550 0.00000 -0.02816 3.10057 D3 3.13424 -0.00417 -0.01438 0.00000 -0.01469 3.11955 D4 -0.01353 -0.00775 -0.02694 0.00000 -0.02918 -0.04271 D5 0.00562 0.00294 0.01082 0.00000 0.01163 0.01725 D6 -3.13897 0.00134 0.00483 0.00000 0.00509 -3.13388 D7 -3.13510 0.00367 0.01269 0.00000 0.01298 -3.12212 D8 0.00350 0.00207 0.00670 0.00000 0.00644 0.00994 D9 3.13403 -0.00541 -0.01500 0.00000 -0.01975 3.11428 D10 0.02318 0.01306 0.04631 0.00000 0.04736 0.07054 D11 -2.85948 -0.01136 -0.03673 0.00000 -0.03980 -2.89929 D12 -0.00837 -0.00611 -0.01672 0.00000 -0.02106 -0.02942 D13 -3.11921 0.01237 0.04459 0.00000 0.04605 -3.07316 D14 0.28130 -0.01206 -0.03844 0.00000 -0.04111 0.24019 D15 0.00317 0.00182 0.00612 0.00000 0.00674 0.00991 D16 3.14117 -0.00017 -0.00116 0.00000 -0.00107 3.14010 D17 -3.13063 0.00596 0.02198 0.00000 0.02380 -3.10683 D18 0.00737 0.00397 0.01470 0.00000 0.01598 0.02335 D19 -2.09379 -0.00310 -0.01009 0.00000 -0.00867 -2.10246 D20 -0.00121 -0.00113 -0.00256 0.00000 -0.00189 -0.00310 D21 2.10405 0.00811 0.03032 0.00000 0.03093 2.13498 D22 1.04075 -0.00696 -0.02444 0.00000 -0.02421 1.01655 D23 3.13333 -0.00499 -0.01691 0.00000 -0.01742 3.11591 D24 -1.04460 0.00425 0.01597 0.00000 0.01540 -1.02920 D25 0.00132 0.00067 0.00265 0.00000 0.00310 0.00442 D26 3.14029 -0.00073 -0.00257 0.00000 -0.00270 3.13759 D27 -3.13672 0.00264 0.00987 0.00000 0.01086 -3.12586 D28 0.00225 0.00125 0.00465 0.00000 0.00506 0.00731 D29 -0.00234 -0.00134 -0.00470 0.00000 -0.00511 -0.00745 D30 3.13974 -0.00096 -0.00341 0.00000 -0.00389 3.13585 D31 -3.14129 0.00006 0.00056 0.00000 0.00073 -3.14056 D32 0.00079 0.00045 0.00185 0.00000 0.00195 0.00274 D33 -0.00127 -0.00058 -0.00232 0.00000 -0.00282 -0.00410 D34 -3.13992 0.00099 0.00358 0.00000 0.00354 -3.13637 D35 3.13983 -0.00096 -0.00360 0.00000 -0.00403 3.13580 D36 0.00119 0.00061 0.00230 0.00000 0.00234 0.00352 D37 -0.02407 -0.01269 -0.04816 0.00000 -0.04664 -0.07071 D38 2.06474 -0.02187 -0.06006 0.00000 -0.05727 2.00746 D39 -2.11426 -0.00519 -0.03908 0.00000 -0.03696 -2.15122 D40 -3.13578 0.00419 0.01141 0.00000 0.00707 -3.12871 D41 -1.04697 -0.00498 -0.00048 0.00000 -0.00357 -1.05054 D42 1.05721 0.01170 0.02049 0.00000 0.01675 1.07396 D43 0.53382 0.01731 0.06652 0.00000 0.06678 0.60060 D44 2.62262 0.00814 0.05462 0.00000 0.05615 2.67877 D45 -1.55638 0.02482 0.07560 0.00000 0.07647 -1.47992 D46 0.01643 0.00919 0.03297 0.00000 0.03535 0.05178 D47 -2.08518 0.00860 0.01891 0.00000 0.01973 -2.06545 D48 2.10636 0.00322 0.02363 0.00000 0.02503 2.13139 D49 2.09697 0.00360 0.01643 0.00000 0.01738 2.11436 D50 -0.00464 0.00301 0.00237 0.00000 0.00176 -0.00288 D51 -2.09628 -0.00237 0.00709 0.00000 0.00706 -2.08923 D52 -2.08371 0.00374 0.01031 0.00000 0.01174 -2.07197 D53 2.09786 0.00315 -0.00375 0.00000 -0.00388 2.09398 D54 0.00622 -0.00223 0.00097 0.00000 0.00142 0.00763 Item Value Threshold Converged? Maximum Force 0.244026 0.000450 NO RMS Force 0.037438 0.000300 NO Maximum Displacement 0.620437 0.001800 NO RMS Displacement 0.108172 0.001200 NO Predicted change in Energy=-8.292775D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040402 0.049243 -0.021579 2 6 0 1.433679 0.049635 -0.025300 3 6 0 2.153372 1.231686 -0.015642 4 6 0 1.478673 2.462826 0.010072 5 6 0 0.094886 2.514724 0.031305 6 6 0 -0.677161 1.341156 0.018879 7 6 0 -0.612806 -1.548481 -0.070878 8 6 0 1.951453 -1.368925 -0.011056 9 1 0 3.248752 1.214199 -0.017166 10 1 0 2.060966 3.392184 0.021319 11 1 0 -0.414317 3.485783 0.056709 12 1 0 -1.771637 1.431251 0.031631 13 1 0 -1.627733 -2.019933 -0.061507 14 1 0 2.582182 -1.492744 0.914348 15 16 0 0.714659 -2.360568 0.007585 16 8 0 0.794681 -3.193625 1.329636 17 8 0 0.803273 -3.308139 -1.235618 18 1 0 -1.486103 -0.720082 -0.313893 19 1 0 2.613583 -1.550194 -0.904173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474085 0.000000 3 C 2.492158 1.383943 0.000000 4 C 2.852012 2.413870 1.404132 0.000000 5 C 2.469757 2.805751 2.426058 1.384922 0.000000 6 C 1.440881 2.475000 2.832859 2.430193 1.404804 7 C 1.697881 2.596951 3.922260 4.524536 4.125640 8 C 2.445157 1.510167 2.608442 3.860865 4.304807 9 H 3.489366 2.156563 1.095520 2.166331 3.411830 10 H 3.948778 3.401220 2.162789 1.096768 2.153023 11 H 3.457709 3.902426 3.417487 2.152214 1.096763 12 H 2.215841 3.490867 3.930363 3.410150 2.158199 13 H 2.608199 3.695492 4.987172 5.454356 4.851715 14 H 3.183021 2.140310 2.910546 4.204994 4.798563 15 S 2.525501 2.515382 3.869719 4.883529 4.914586 16 O 3.611002 3.572520 4.820704 5.848464 5.895814 17 O 3.668472 3.624490 4.890922 5.942385 6.001053 18 H 1.663538 3.033294 4.140547 4.361852 3.616996 19 H 3.221925 2.173486 2.956372 4.269449 4.872629 6 7 8 9 10 6 C 0.000000 7 C 2.891747 0.000000 8 C 3.775585 2.571233 0.000000 9 H 3.928130 4.748359 2.890597 0.000000 10 H 3.421120 5.618517 4.762478 2.481116 0.000000 11 H 2.161005 5.039791 5.400893 4.310873 2.477305 12 H 1.098252 3.198781 4.658777 5.025315 4.305138 13 H 3.493846 1.119120 3.638258 5.851638 6.550143 14 H 4.410914 3.343908 1.126731 2.939315 4.993164 15 S 3.954750 1.558142 1.585359 4.381917 5.908205 16 O 4.944556 2.578557 2.542657 5.221613 6.832865 17 O 5.037994 2.541317 2.564843 5.283609 6.932244 18 H 2.239157 1.227986 3.511338 5.123313 5.441029 19 H 4.476709 3.332262 1.126469 2.971883 5.058559 11 12 13 14 15 11 H 0.000000 12 H 2.462529 0.000000 13 H 5.639083 3.455438 0.000000 14 H 5.873694 5.318333 4.353573 0.000000 15 S 5.954563 4.534329 2.368038 2.250106 0.000000 16 O 6.906266 5.446125 3.030003 2.502123 1.564674 17 O 7.022108 5.540568 2.991287 3.329043 1.565662 18 H 4.356073 2.197533 1.331679 4.319319 2.763674 19 H 5.954203 5.384690 4.349655 1.819699 2.256972 16 17 18 19 16 O 0.000000 17 O 2.567823 0.000000 18 H 3.744539 3.576151 0.000000 19 H 3.316500 2.545083 4.224327 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 0.702501 0.770880 -0.014405 2 6 0 0.706399 -0.703039 -0.036172 3 6 0 1.890176 -1.419955 -0.037265 4 6 0 3.119746 -0.742664 -0.005313 5 6 0 3.168383 0.640879 0.032774 6 6 0 1.992959 1.410199 0.031726 7 6 0 -0.896662 1.340005 -0.054072 8 6 0 -0.710897 -1.224355 -0.025941 9 1 0 1.875296 -2.515273 -0.052171 10 1 0 4.050506 -1.322818 -0.002720 11 1 0 4.138267 1.152065 0.062817 12 1 0 2.080468 2.504650 0.057728 13 1 0 -1.370514 2.353605 -0.031503 14 1 0 -0.831668 -1.866658 0.891874 15 16 0 -1.705452 0.009731 0.009467 16 8 0 -2.536107 -0.088466 1.331803 17 8 0 -2.654883 -0.065937 -1.233172 18 1 0 -0.070753 2.218198 -0.287736 19 1 0 -0.892079 -1.875939 -0.926799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5223451 0.6621685 0.5914613 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0437839527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000892 -0.002347 -0.002915 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.929298730667E-01 A.U. after 17 cycles NFock= 16 Conv=0.94D-08 -V/T= 1.0027 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 0.020582355 0.015405478 0.013375403 2 6 -0.045158854 -0.018434420 -0.001273729 3 6 0.000591306 -0.003720455 0.000172797 4 6 0.007203415 0.001924615 0.000221958 5 6 -0.007638326 -0.004836174 -0.000526865 6 6 0.006280830 -0.044772893 -0.001844692 7 6 -0.040851076 0.149163877 -0.002880428 8 6 0.076834069 0.091911564 -0.001006905 9 1 -0.001794154 -0.000941703 -0.000242707 10 1 -0.000754706 -0.001968046 -0.000160690 11 1 0.000163527 -0.002388564 0.000091494 12 1 0.005556573 -0.001845102 0.000667983 13 1 -0.000084919 0.001361990 0.012160497 14 1 0.009338325 -0.001183466 -0.001306268 15 16 -0.035591868 -0.233019069 -0.000514130 16 8 -0.002453783 0.041839587 -0.051597206 17 8 0.001122231 0.043954117 0.048356878 18 1 -0.000527613 -0.033480146 -0.015775165 19 1 0.007182668 0.001028809 0.002081775 ------------------------------------------------------------------- Cartesian Forces: Max 0.233019069 RMS 0.043863973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106235391 RMS 0.018273197 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01632 0.01671 0.01954 0.02085 0.02127 Eigenvalues --- 0.02134 0.02189 0.02224 0.02238 0.03551 Eigenvalues --- 0.04497 0.05501 0.06161 0.08104 0.08481 Eigenvalues --- 0.10133 0.10990 0.11470 0.13849 0.14758 Eigenvalues --- 0.15934 0.15998 0.16000 0.16000 0.16014 Eigenvalues --- 0.17160 0.21998 0.22625 0.22782 0.23938 Eigenvalues --- 0.24752 0.29281 0.32716 0.33654 0.33664 Eigenvalues --- 0.33803 0.33833 0.35074 0.35499 0.37226 Eigenvalues --- 0.37240 0.37408 0.39757 0.41669 0.43723 Eigenvalues --- 0.44176 0.46395 0.48092 0.53639 0.72238 Eigenvalues --- 1.12456 RFO step: Lambda=-7.59676021D-02 EMin= 1.63238255D-02 Quartic linear search produced a step of 0.42585. Iteration 1 RMS(Cart)= 0.04888837 RMS(Int)= 0.01194284 Iteration 2 RMS(Cart)= 0.00772938 RMS(Int)= 0.00209637 Iteration 3 RMS(Cart)= 0.00050435 RMS(Int)= 0.00200895 Iteration 4 RMS(Cart)= 0.00000369 RMS(Int)= 0.00200894 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00200894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78562 -0.02589 0.01488 -0.11147 -0.09814 2.68748 R2 2.72287 -0.04917 0.03255 -0.11642 -0.08356 2.63931 R3 3.20853 -0.04011 0.12915 -0.13883 -0.00841 3.20012 R4 2.61527 -0.00437 0.00191 -0.01084 -0.00905 2.60622 R5 2.85380 -0.01152 0.02778 -0.04107 -0.01566 2.83814 R6 2.65342 -0.00410 -0.00045 -0.00324 -0.00401 2.64942 R7 2.07023 -0.00178 -0.00182 -0.00483 -0.00665 2.06359 R8 2.61712 0.00208 -0.00272 0.01245 0.00956 2.62669 R9 2.07259 -0.00207 -0.00187 -0.00575 -0.00762 2.06497 R10 2.65469 -0.00705 -0.00004 -0.01593 -0.01584 2.63885 R11 2.07258 -0.00219 -0.00187 -0.00609 -0.00796 2.06463 R12 2.07539 -0.00568 -0.00034 -0.01676 -0.01710 2.05829 R13 2.11483 -0.00039 0.01694 -0.00482 0.01212 2.12695 R14 2.94446 0.07244 0.08146 0.06778 0.15146 3.09593 R15 2.32056 -0.01909 0.04287 -0.07880 -0.03592 2.28463 R16 2.12921 0.00428 0.03044 0.00411 0.03455 2.16376 R17 2.99589 0.10624 0.09532 0.10243 0.19787 3.19377 R18 2.12872 0.00241 0.03030 -0.00109 0.02920 2.15792 R19 2.95681 -0.06600 -0.05651 -0.15760 -0.21411 2.74270 R20 2.95867 -0.06494 -0.05598 -0.15503 -0.21101 2.74766 A1 2.02835 0.01428 -0.02078 0.06278 0.04192 2.07027 A2 1.91485 0.02172 0.01334 0.02000 0.03402 1.94887 A3 2.33999 -0.03600 0.00744 -0.08279 -0.07604 2.26395 A4 2.11793 -0.00420 0.00493 -0.01329 -0.00703 2.11089 A5 1.92046 0.02338 0.01419 0.04371 0.05498 1.97545 A6 2.24458 -0.01921 -0.01921 -0.03074 -0.04869 2.19589 A7 2.09340 -0.00172 0.00727 -0.00950 -0.00289 2.09051 A8 2.10171 -0.00014 -0.00416 -0.00044 -0.00429 2.09742 A9 2.08802 0.00186 -0.00312 0.00990 0.00708 2.09510 A10 2.10977 -0.00734 -0.00138 -0.01645 -0.01853 2.09123 A11 2.08064 0.00325 0.00055 0.00601 0.00691 2.08755 A12 2.09275 0.00409 0.00082 0.01041 0.01158 2.10432 A13 2.11494 -0.00283 0.00013 -0.00758 -0.00770 2.10724 A14 2.09143 0.00242 0.00041 0.00907 0.00960 2.10104 A15 2.07681 0.00042 -0.00054 -0.00149 -0.00191 2.07491 A16 2.10181 0.00179 0.00976 -0.01608 -0.00608 2.09572 A17 2.11097 -0.00231 -0.00161 -0.00049 -0.00223 2.10874 A18 2.07037 0.00052 -0.00816 0.01654 0.00825 2.07862 A19 2.34888 -0.00277 0.04833 -0.01905 0.02421 2.37309 A20 1.77396 0.00747 -0.03227 0.03688 0.00081 1.77477 A21 1.17092 0.00343 0.09084 0.02307 0.10453 1.27545 A22 2.15634 -0.00550 -0.01758 -0.02551 -0.04156 2.11478 A23 1.20349 -0.00533 -0.04352 -0.02740 -0.06632 1.13717 A24 2.88570 0.01209 0.06420 0.05925 0.12178 3.00748 A25 1.87853 0.00352 -0.01040 -0.00233 -0.01247 1.86606 A26 1.89673 -0.01595 0.00203 -0.02408 -0.02325 1.87348 A27 1.92326 0.00577 0.00252 0.01453 0.01775 1.94100 A28 1.93726 0.00619 0.00644 0.02189 0.02780 1.96506 A29 1.88016 -0.00727 -0.01005 -0.03665 -0.04717 1.83300 A30 1.94682 0.00792 0.00905 0.02620 0.03608 1.98290 A31 1.91563 -0.03704 0.00152 -0.08008 -0.07478 1.84085 A32 1.94294 0.01062 0.00931 0.01956 0.02632 1.96926 A33 1.90040 0.01235 -0.00306 0.03010 0.02437 1.92477 A34 1.87870 0.00690 -0.00913 -0.00318 -0.01280 1.86590 A35 1.90189 0.00735 -0.00261 0.00343 -0.00048 1.90141 A36 1.92388 -0.00068 0.00383 0.02862 0.03206 1.95594 D1 -0.02035 -0.00110 -0.00582 -0.00703 -0.01383 -0.03419 D2 3.10057 -0.00264 -0.01199 -0.02264 -0.03756 3.06302 D3 3.11955 -0.00216 -0.00625 -0.01797 -0.02584 3.09371 D4 -0.04271 -0.00370 -0.01243 -0.03358 -0.04956 -0.09228 D5 0.01725 0.00081 0.00495 0.00606 0.01183 0.02908 D6 -3.13388 0.00039 0.00217 0.00295 0.00557 -3.12830 D7 -3.12212 0.00210 0.00553 0.02021 0.02616 -3.09596 D8 0.00994 0.00168 0.00274 0.01709 0.01991 0.02985 D9 3.11428 -0.00415 -0.00841 -0.04848 -0.05961 3.05468 D10 0.07054 0.00563 0.02017 0.04540 0.06957 0.14011 D11 -2.89929 -0.00038 -0.01695 0.02395 -0.00084 -2.90013 D12 -0.02942 -0.00538 -0.00897 -0.06191 -0.07313 -0.10255 D13 -3.07316 0.00439 0.01961 0.03198 0.05605 -3.01712 D14 0.24019 -0.00162 -0.01751 0.01052 -0.01437 0.22583 D15 0.00991 0.00054 0.00287 0.00248 0.00580 0.01571 D16 3.14010 0.00002 -0.00046 -0.00152 -0.00185 3.13825 D17 -3.10683 0.00179 0.01013 0.02024 0.03128 -3.07555 D18 0.02335 0.00128 0.00681 0.01624 0.02362 0.04698 D19 -2.10246 -0.00098 -0.00369 -0.00397 -0.00734 -2.10980 D20 -0.00310 -0.00055 -0.00081 0.00728 0.00581 0.00272 D21 2.13498 0.00255 0.01317 0.03332 0.04662 2.18160 D22 1.01655 -0.00237 -0.01031 -0.02066 -0.03170 0.98484 D23 3.11591 -0.00194 -0.00742 -0.00941 -0.01855 3.09736 D24 -1.02920 0.00116 0.00656 0.01663 0.02226 -1.00694 D25 0.00442 0.00005 0.00132 0.00215 0.00355 0.00796 D26 3.13759 -0.00020 -0.00115 -0.00057 -0.00185 3.13574 D27 -3.12586 0.00058 0.00462 0.00618 0.01127 -3.11459 D28 0.00731 0.00033 0.00215 0.00347 0.00588 0.01319 D29 -0.00745 -0.00039 -0.00218 -0.00304 -0.00544 -0.01289 D30 3.13585 -0.00020 -0.00166 -0.00261 -0.00435 3.13150 D31 -3.14056 -0.00014 0.00031 -0.00028 0.00003 -3.14053 D32 0.00274 0.00006 0.00083 0.00015 0.00112 0.00386 D33 -0.00410 0.00003 -0.00120 -0.00079 -0.00202 -0.00612 D34 -3.13637 0.00045 0.00151 0.00234 0.00418 -3.13219 D35 3.13580 -0.00016 -0.00172 -0.00121 -0.00308 3.13272 D36 0.00352 0.00026 0.00100 0.00192 0.00312 0.00665 D37 -0.07071 -0.00360 -0.01986 -0.03631 -0.05624 -0.12695 D38 2.00746 -0.01229 -0.02439 -0.07974 -0.10360 1.90386 D39 -2.15122 0.00197 -0.01574 -0.01116 -0.02608 -2.17730 D40 -3.12871 0.00466 0.00301 0.04398 0.04404 -3.08467 D41 -1.05054 -0.00403 -0.00152 0.00055 -0.00332 -1.05386 D42 1.07396 0.01023 0.00713 0.06913 0.07420 1.14816 D43 0.60060 0.00672 0.02844 0.05310 0.08194 0.68254 D44 2.67877 -0.00197 0.02391 0.00966 0.03458 2.71335 D45 -1.47992 0.01229 0.03256 0.07825 0.11210 -1.36781 D46 0.05178 0.00209 0.01506 0.01922 0.03588 0.08766 D47 -2.06545 0.00682 0.00840 0.04470 0.05302 -2.01243 D48 2.13139 -0.00044 0.01066 0.01036 0.02234 2.15372 D49 2.11436 0.00021 0.00740 0.01442 0.02222 2.13658 D50 -0.00288 0.00494 0.00075 0.03990 0.03936 0.03648 D51 -2.08923 -0.00232 0.00301 0.00556 0.00868 -2.08055 D52 -2.07197 0.00052 0.00500 0.00043 0.00626 -2.06571 D53 2.09398 0.00525 -0.00165 0.02592 0.02340 2.11738 D54 0.00763 -0.00201 0.00060 -0.00842 -0.00728 0.00035 Item Value Threshold Converged? Maximum Force 0.106235 0.000450 NO RMS Force 0.018273 0.000300 NO Maximum Displacement 0.233830 0.001800 NO RMS Displacement 0.056262 0.001200 NO Predicted change in Energy=-4.506920D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002169 0.067075 -0.035962 2 6 0 1.419726 0.044789 -0.051271 3 6 0 2.147558 1.216158 -0.036709 4 6 0 1.481782 2.449014 0.012735 5 6 0 0.092907 2.483250 0.056369 6 6 0 -0.651110 1.301718 0.036126 7 6 0 -0.652891 -1.493263 -0.134053 8 6 0 1.989655 -1.344447 -0.022266 9 1 0 3.239060 1.184281 -0.045579 10 1 0 2.061324 3.375247 0.029716 11 1 0 -0.435017 3.438574 0.104572 12 1 0 -1.738432 1.359979 0.062474 13 1 0 -1.682663 -1.945045 -0.086213 14 1 0 2.646769 -1.415558 0.912718 15 16 0 0.688322 -2.422154 0.015318 16 8 0 0.752824 -3.117639 1.287569 17 8 0 0.797948 -3.334031 -1.111881 18 1 0 -1.557143 -0.720614 -0.350770 19 1 0 2.701551 -1.517339 -0.898223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422152 0.000000 3 C 2.437564 1.379151 0.000000 4 C 2.806799 2.405878 1.402011 0.000000 5 C 2.419807 2.778152 2.415735 1.389982 0.000000 6 C 1.396662 2.424020 2.800922 2.421996 1.396420 7 C 1.693432 2.582285 3.897814 4.485524 4.050324 8 C 2.441299 1.501877 2.565509 3.827467 4.272598 9 H 3.428383 2.146730 1.092004 2.165866 3.405289 10 H 3.899529 3.392663 2.161831 1.092733 2.161258 11 H 3.402075 3.870676 3.410100 2.159116 1.092553 12 H 2.167003 3.422956 3.889915 3.399743 2.148389 13 H 2.622062 3.685848 4.966512 5.415834 4.773130 14 H 3.180419 2.137176 2.841928 4.135466 4.738802 15 S 2.583732 2.573945 3.920382 4.935369 4.941578 16 O 3.530460 3.498314 4.741391 5.757101 5.772460 17 O 3.655859 3.595542 4.866381 5.930936 5.975169 18 H 1.771300 3.088251 4.192199 4.406104 3.626731 19 H 3.250225 2.191038 2.919096 4.248487 4.870419 6 7 8 9 10 6 C 0.000000 7 C 2.800157 0.000000 8 C 3.738882 2.649093 0.000000 9 H 3.892800 4.724865 2.820642 0.000000 10 H 3.414215 5.576394 4.720524 2.488587 0.000000 11 H 2.148844 4.942410 5.363992 4.313145 2.498266 12 H 1.089200 3.059087 4.606488 4.981764 4.301223 13 H 3.408891 1.125533 3.721656 5.832468 6.506641 14 H 4.362110 3.462589 1.145011 2.833426 4.906552 15 S 3.957491 1.638293 1.690069 4.417731 5.957785 16 O 4.802901 2.575974 2.527772 5.144431 6.741805 17 O 4.990778 2.539589 2.562395 5.245109 6.921978 18 H 2.249536 1.208976 3.616194 5.169655 5.478518 19 H 4.478887 3.440468 1.141923 2.883517 5.020793 11 12 13 14 15 11 H 0.000000 12 H 2.453817 0.000000 13 H 5.529590 3.308837 0.000000 14 H 5.806298 5.258945 4.474616 0.000000 15 S 5.968081 4.493984 2.420643 2.377830 0.000000 16 O 6.767154 5.268423 3.032136 2.573833 1.451373 17 O 6.990575 5.463156 3.022368 3.346293 1.453999 18 H 4.331899 2.128968 1.258958 4.444347 2.841016 19 H 5.950188 5.377300 4.479244 1.814626 2.388794 16 17 18 19 16 O 0.000000 17 O 2.409610 0.000000 18 H 3.710233 3.599402 0.000000 19 H 3.337092 2.640023 4.367030 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 0.721912 0.732348 -0.036633 2 6 0 0.713603 -0.689586 -0.060090 3 6 0 1.892104 -1.405911 -0.051490 4 6 0 3.118421 -0.728312 -0.000082 5 6 0 3.139048 0.660559 0.051493 6 6 0 1.950218 1.393000 0.037320 7 6 0 -0.844908 1.368214 -0.128615 8 6 0 -0.669906 -1.273335 -0.032263 9 1 0 1.870961 -2.497605 -0.066593 10 1 0 4.050341 -1.298786 0.012161 11 1 0 4.089203 1.197587 0.101286 12 1 0 1.997812 2.480675 0.069836 13 1 0 -1.306732 2.393192 -0.074166 14 1 0 -0.733076 -1.936473 0.899031 15 16 0 -1.760314 0.017077 0.014441 16 8 0 -2.453131 -0.061577 1.287351 17 8 0 -2.672836 -0.095059 -1.111989 18 1 0 -0.081542 2.281266 -0.341295 19 1 0 -0.837156 -1.981861 -0.912040 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5823155 0.6726479 0.5944490 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 340.7082897405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.004834 -0.002487 -0.001683 Ang= 0.65 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) = 0.388953975352E-01 A.U. after 17 cycles NFock= 16 Conv=0.76D-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 -0.007606322 -0.038424412 0.009536131 2 6 -0.011941944 -0.029019970 -0.001138850 3 6 0.007830230 0.007584400 0.000510734 4 6 0.003501557 0.002658687 0.000382744 5 6 -0.000238259 0.005902545 -0.000271843 6 6 -0.011193872 -0.016980995 -0.002332676 7 6 0.003941167 0.120116218 0.008364054 8 6 0.044160361 0.047999796 0.000413851 9 1 -0.000157248 0.000076443 -0.000488067 10 1 -0.000921161 -0.000979407 -0.000277624 11 1 0.000629766 -0.000184479 0.000176501 12 1 -0.000339547 0.000575102 0.000925101 13 1 0.002342669 0.002799697 0.013491105 14 1 -0.004209256 -0.003806931 -0.011779781 15 16 -0.018659405 -0.065579017 -0.013068556 16 8 -0.003600434 0.001127632 0.016869653 17 8 0.002464188 -0.003032898 -0.013011355 18 1 0.001713075 -0.031655243 -0.019560151 19 1 -0.007715565 0.000822833 0.011259030 ------------------------------------------------------------------- Cartesian Forces: Max 0.120116218 RMS 0.022641122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053843409 RMS 0.008681393 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.40D-02 DEPred=-4.51D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.60D-01 DXNew= 8.4853D-01 1.6798D+00 Trust test= 1.20D+00 RLast= 5.60D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01629 0.01680 0.01917 0.02085 0.02127 Eigenvalues --- 0.02135 0.02189 0.02223 0.02240 0.03411 Eigenvalues --- 0.04456 0.05515 0.06183 0.08122 0.08548 Eigenvalues --- 0.10041 0.10623 0.11087 0.12295 0.14013 Eigenvalues --- 0.15405 0.15997 0.15999 0.16000 0.16012 Eigenvalues --- 0.16486 0.21946 0.22038 0.22638 0.23923 Eigenvalues --- 0.24762 0.29364 0.33546 0.33655 0.33792 Eigenvalues --- 0.33814 0.34237 0.35017 0.36073 0.37216 Eigenvalues --- 0.37242 0.37983 0.39771 0.41978 0.43769 Eigenvalues --- 0.45736 0.46362 0.49454 0.52547 0.64802 Eigenvalues --- 1.11871 RFO step: Lambda=-2.22643006D-02 EMin= 1.62904878D-02 Quartic linear search produced a step of 0.22139. Iteration 1 RMS(Cart)= 0.03617688 RMS(Int)= 0.01217485 Iteration 2 RMS(Cart)= 0.01267868 RMS(Int)= 0.00199811 Iteration 3 RMS(Cart)= 0.00091512 RMS(Int)= 0.00160373 Iteration 4 RMS(Cart)= 0.00001808 RMS(Int)= 0.00160364 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00160364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68748 -0.00106 -0.02173 -0.00497 -0.02728 2.66020 R2 2.63931 -0.00639 -0.01850 0.00080 -0.01747 2.62184 R3 3.20012 -0.05384 -0.00186 -0.13232 -0.13292 3.06721 R4 2.60622 0.01134 -0.00200 0.02756 0.02549 2.63171 R5 2.83814 -0.01348 -0.00347 -0.02985 -0.03490 2.80324 R6 2.64942 0.00233 -0.00089 0.00820 0.00708 2.65650 R7 2.06359 -0.00016 -0.00147 -0.00039 -0.00186 2.06172 R8 2.62669 0.00407 0.00212 0.01021 0.01216 2.63885 R9 2.06497 -0.00132 -0.00169 -0.00418 -0.00586 2.05910 R10 2.63885 0.00707 -0.00351 0.01993 0.01649 2.65534 R11 2.06463 -0.00046 -0.00176 -0.00126 -0.00303 2.06160 R12 2.05829 0.00039 -0.00379 0.00313 -0.00066 2.05763 R13 2.12695 -0.00269 0.00268 -0.00418 -0.00150 2.12545 R14 3.09593 0.02759 0.03353 0.03683 0.07153 3.16746 R15 2.28463 -0.01801 -0.00795 -0.04795 -0.05590 2.22873 R16 2.16376 -0.01180 0.00765 -0.02922 -0.02157 2.14218 R17 3.19377 0.03946 0.04381 0.05004 0.09349 3.28725 R18 2.15792 -0.01357 0.00647 -0.03403 -0.02757 2.13035 R19 2.74270 0.01409 -0.04740 0.04443 -0.00297 2.73973 R20 2.74766 0.01217 -0.04672 0.03885 -0.00787 2.73979 A1 2.07027 0.00733 0.00928 0.02557 0.03442 2.10469 A2 1.94887 0.01132 0.00753 0.01593 0.02471 1.97358 A3 2.26395 -0.01867 -0.01683 -0.04183 -0.05986 2.20409 A4 2.11089 -0.00420 -0.00156 -0.01355 -0.01441 2.09649 A5 1.97545 0.00796 0.01217 0.01344 0.02430 1.99974 A6 2.19589 -0.00380 -0.01078 -0.00099 -0.01167 2.18422 A7 2.09051 -0.00084 -0.00064 -0.00285 -0.00375 2.08676 A8 2.09742 0.00049 -0.00095 0.00255 0.00172 2.09914 A9 2.09510 0.00035 0.00157 0.00026 0.00195 2.09705 A10 2.09123 0.00013 -0.00410 0.00560 0.00113 2.09237 A11 2.08755 0.00019 0.00153 -0.00079 0.00091 2.08846 A12 2.10432 -0.00033 0.00256 -0.00483 -0.00209 2.10223 A13 2.10724 -0.00012 -0.00170 0.00015 -0.00162 2.10563 A14 2.10104 -0.00041 0.00213 -0.00393 -0.00177 2.09926 A15 2.07491 0.00054 -0.00042 0.00377 0.00338 2.07829 A16 2.09572 -0.00231 -0.00135 -0.01515 -0.01616 2.07956 A17 2.10874 0.00177 -0.00049 0.01424 0.01358 2.12232 A18 2.07862 0.00054 0.00183 0.00091 0.00256 2.08118 A19 2.37309 -0.00479 0.00536 -0.01550 -0.01774 2.35535 A20 1.77477 0.00600 0.00018 0.01296 0.00731 1.78208 A21 1.27545 -0.00184 0.02314 0.03243 0.05056 1.32600 A22 2.11478 -0.00279 -0.00920 -0.02593 -0.03756 2.07722 A23 1.13717 -0.00147 -0.01468 -0.01561 -0.02511 1.11205 A24 3.00748 0.00516 0.02696 0.05106 0.07591 3.08340 A25 1.86606 0.00507 -0.00276 0.01616 0.01386 1.87992 A26 1.87348 -0.01102 -0.00515 -0.02535 -0.03123 1.84225 A27 1.94100 0.00585 0.00393 0.03106 0.03493 1.97594 A28 1.96506 0.00082 0.00616 -0.00805 -0.00279 1.96227 A29 1.83300 -0.00295 -0.01044 -0.01268 -0.02346 1.80954 A30 1.98290 0.00297 0.00799 0.00153 0.01103 1.99393 A31 1.84085 -0.01480 -0.01656 -0.02740 -0.04203 1.79882 A32 1.96926 -0.00051 0.00583 -0.01951 -0.01569 1.95357 A33 1.92477 0.00363 0.00540 -0.00072 0.00398 1.92875 A34 1.86590 0.00393 -0.00283 -0.00148 -0.00564 1.86026 A35 1.90141 0.00351 -0.00011 0.00467 0.00348 1.90489 A36 1.95594 0.00329 0.00710 0.04084 0.04818 2.00411 D1 -0.03419 -0.00069 -0.00306 -0.00727 -0.01087 -0.04506 D2 3.06302 -0.00172 -0.00831 -0.03254 -0.04190 3.02112 D3 3.09371 -0.00203 -0.00572 -0.03034 -0.03827 3.05543 D4 -0.09228 -0.00305 -0.01097 -0.05561 -0.06930 -0.16157 D5 0.02908 0.00044 0.00262 0.00522 0.00815 0.03723 D6 -3.12830 0.00032 0.00123 0.00508 0.00651 -3.12179 D7 -3.09596 0.00173 0.00579 0.03241 0.03851 -3.05745 D8 0.02985 0.00161 0.00441 0.03227 0.03687 0.06671 D9 3.05468 -0.00442 -0.01320 -0.08794 -0.10064 2.95403 D10 0.14011 0.00406 0.01540 0.06935 0.08735 0.22747 D11 -2.90013 0.00088 -0.00019 0.04065 0.03486 -2.86528 D12 -0.10255 -0.00564 -0.01619 -0.11350 -0.12890 -0.23145 D13 -3.01712 0.00284 0.01241 0.04379 0.05910 -2.95802 D14 0.22583 -0.00034 -0.00318 0.01509 0.00660 0.23243 D15 0.01571 0.00036 0.00129 0.00247 0.00403 0.01974 D16 3.13825 0.00018 -0.00041 0.00015 -0.00008 3.13816 D17 -3.07555 0.00121 0.00693 0.03079 0.03759 -3.03796 D18 0.04698 0.00103 0.00523 0.02848 0.03348 0.08046 D19 -2.10980 0.00171 -0.00162 0.02876 0.02683 -2.08297 D20 0.00272 -0.00053 0.00129 0.01434 0.01408 0.01680 D21 2.18160 -0.00061 0.01032 0.01898 0.02856 2.21017 D22 0.98484 0.00063 -0.00702 0.00168 -0.00600 0.97884 D23 3.09736 -0.00160 -0.00411 -0.01273 -0.01875 3.07861 D24 -1.00694 -0.00168 0.00493 -0.00809 -0.00427 -1.01121 D25 0.00796 0.00002 0.00078 0.00376 0.00439 0.01235 D26 3.13574 -0.00003 -0.00041 0.00149 0.00098 3.13672 D27 -3.11459 0.00020 0.00249 0.00605 0.00849 -3.10610 D28 0.01319 0.00014 0.00130 0.00377 0.00508 0.01827 D29 -0.01289 -0.00032 -0.00120 -0.00585 -0.00711 -0.02000 D30 3.13150 -0.00016 -0.00096 -0.00474 -0.00561 3.12589 D31 -3.14053 -0.00026 0.00001 -0.00358 -0.00370 3.13895 D32 0.00386 -0.00010 0.00025 -0.00248 -0.00219 0.00166 D33 -0.00612 0.00016 -0.00045 0.00156 0.00130 -0.00482 D34 -3.13219 0.00026 0.00093 0.00158 0.00279 -3.12940 D35 3.13272 0.00000 -0.00068 0.00046 -0.00020 3.13252 D36 0.00665 0.00010 0.00069 0.00048 0.00129 0.00794 D37 -0.12695 -0.00269 -0.01245 -0.05389 -0.06683 -0.19378 D38 1.90386 -0.00722 -0.02294 -0.08240 -0.10514 1.79872 D39 -2.17730 -0.00036 -0.00577 -0.04368 -0.04980 -2.22711 D40 -3.08467 0.00474 0.00975 0.07280 0.08169 -3.00298 D41 -1.05386 0.00022 -0.00073 0.04429 0.04339 -1.01047 D42 1.14816 0.00707 0.01643 0.08301 0.09872 1.24688 D43 0.68254 0.00405 0.01814 0.05744 0.07557 0.75811 D44 2.71335 -0.00047 0.00766 0.02893 0.03726 2.75061 D45 -1.36781 0.00638 0.02482 0.06765 0.09260 -1.27522 D46 0.08766 0.00078 0.00794 0.02655 0.03431 0.12197 D47 -2.01243 0.00701 0.01174 0.06397 0.07525 -1.93718 D48 2.15372 -0.00121 0.00495 0.01326 0.01847 2.17219 D49 2.13658 0.00050 0.00492 0.02576 0.03027 2.16685 D50 0.03648 0.00674 0.00871 0.06318 0.07121 0.10770 D51 -2.08055 -0.00149 0.00192 0.01247 0.01443 -2.06612 D52 -2.06571 -0.00062 0.00139 0.00438 0.00546 -2.06025 D53 2.11738 0.00562 0.00518 0.04179 0.04640 2.16378 D54 0.00035 -0.00260 -0.00161 -0.00891 -0.01038 -0.01003 Item Value Threshold Converged? Maximum Force 0.053843 0.000450 NO RMS Force 0.008681 0.000300 NO Maximum Displacement 0.194405 0.001800 NO RMS Displacement 0.049605 0.001200 NO Predicted change in Energy=-1.515179D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025168 0.047810 -0.048403 2 6 0 1.432238 0.021082 -0.081703 3 6 0 2.154476 1.211650 -0.062382 4 6 0 1.469841 2.437007 0.014631 5 6 0 0.075325 2.451559 0.085983 6 6 0 -0.655818 1.251953 0.057568 7 6 0 -0.643014 -1.422947 -0.206031 8 6 0 2.024788 -1.338031 -0.034768 9 1 0 3.245114 1.193732 -0.084875 10 1 0 2.033527 3.369293 0.034457 11 1 0 -0.461793 3.398182 0.160713 12 1 0 -1.743038 1.290468 0.103066 13 1 0 -1.679469 -1.842170 -0.083355 14 1 0 2.670584 -1.400787 0.894773 15 16 0 0.674837 -2.433779 0.019708 16 8 0 0.679391 -3.030676 1.340927 17 8 0 0.784320 -3.377841 -1.075183 18 1 0 -1.534941 -0.679965 -0.414398 19 1 0 2.748465 -1.536545 -0.876058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407718 0.000000 3 C 2.426658 1.392642 0.000000 4 C 2.792725 2.418137 1.405758 0.000000 5 C 2.408024 2.788646 2.425336 1.396417 0.000000 6 C 1.387418 2.427842 2.813141 2.434055 1.405145 7 C 1.623096 2.531274 3.845476 4.405915 3.951338 8 C 2.432945 1.483410 2.553127 3.815930 4.263329 9 H 3.417970 2.159081 1.091017 2.169615 3.414511 10 H 3.882347 3.403756 2.163198 1.089629 2.163203 11 H 3.392027 3.879551 3.416951 2.162500 1.090951 12 H 2.166493 3.424596 3.901820 3.412472 2.157514 13 H 2.545395 3.626904 4.901570 5.314048 4.641560 14 H 3.160102 2.123374 2.829725 4.116443 4.714879 15 S 2.566125 2.571048 3.935127 4.935242 4.922432 16 O 3.440251 3.450201 4.705580 5.681499 5.656384 17 O 3.655910 3.599928 4.895562 5.955678 5.986058 18 H 1.759985 3.066970 4.160999 4.350666 3.556652 19 H 3.257536 2.188528 2.927024 4.268175 4.896547 6 7 8 9 10 6 C 0.000000 7 C 2.687886 0.000000 8 C 3.728564 2.674642 0.000000 9 H 3.903965 4.688200 2.810966 0.000000 10 H 3.422900 5.494294 4.707841 2.493040 0.000000 11 H 2.157448 4.838452 5.352850 4.319846 2.498680 12 H 1.088853 2.944183 4.596141 4.992628 4.311457 13 H 3.262103 1.124739 3.738721 5.785172 6.399966 14 H 4.336230 3.491732 1.133595 2.832194 4.888727 15 S 3.918762 1.676148 1.739540 4.447032 5.960025 16 O 4.665909 2.593574 2.562748 5.144071 6.670843 17 O 4.979168 2.571832 2.604237 5.285404 6.950945 18 H 2.174377 1.179395 3.639895 5.144730 5.415895 19 H 4.498501 3.458897 1.127335 2.885661 5.040577 11 12 13 14 15 11 H 0.000000 12 H 2.467259 0.000000 13 H 5.385498 3.138823 0.000000 14 H 5.777606 5.229695 4.480459 0.000000 15 S 5.943364 4.441068 2.429687 2.411600 0.000000 16 O 6.635165 5.106148 3.000891 2.611597 1.449802 17 O 6.999623 5.437731 3.067942 3.368599 1.449837 18 H 4.256016 2.047847 1.217045 4.463177 2.854370 19 H 5.977640 5.396692 4.508701 1.777734 2.430506 16 17 18 19 16 O 0.000000 17 O 2.443178 0.000000 18 H 3.675632 3.618583 0.000000 19 H 3.380609 2.699609 4.392541 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 0.702382 0.700924 -0.061783 2 6 0 0.694906 -0.706606 -0.083525 3 6 0 1.895326 -1.412262 -0.061263 4 6 0 3.111341 -0.710276 0.007113 5 6 0 3.106905 0.684847 0.067039 6 6 0 1.897304 1.399209 0.035632 7 6 0 -0.777784 1.347554 -0.221210 8 6 0 -0.655824 -1.317338 -0.028378 9 1 0 1.892337 -2.503191 -0.074804 10 1 0 4.051327 -1.260940 0.029227 11 1 0 4.046234 1.235494 0.135029 12 1 0 1.920989 2.487191 0.072155 13 1 0 -1.210913 2.379132 -0.105962 14 1 0 -0.707500 -1.956290 0.906559 15 16 0 -1.769880 0.017857 0.017793 16 8 0 -2.363525 0.015949 1.340482 17 8 0 -2.714942 -0.113539 -1.073820 18 1 0 -0.047621 2.247849 -0.438698 19 1 0 -0.846372 -2.050544 -0.863235 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5490589 0.6808434 0.6010277 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1677177840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.009451 -0.003086 -0.000315 Ang= 1.14 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) = 0.190308022428E-01 A.U. after 18 cycles NFock= 17 Conv=0.28D-08 -V/T= 1.0006 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 -0.013970980 -0.041784744 0.006847211 2 6 0.005529641 -0.003513610 0.000263552 3 6 -0.000426431 0.004019661 0.000804340 4 6 -0.000741704 -0.003171134 0.000315671 5 6 0.000729128 -0.000498404 -0.000391972 6 6 -0.004601120 0.006984135 -0.001374583 7 6 0.023278535 0.087591188 0.021812925 8 6 0.024491372 0.018184522 0.001811628 9 1 -0.000841809 -0.000084756 -0.000600371 10 1 -0.000475159 -0.000290848 -0.000312862 11 1 0.000562345 -0.000335806 0.000188388 12 1 0.000377799 0.000635113 0.000886744 13 1 -0.000208714 -0.001512195 0.015409219 14 1 -0.003147023 -0.004112804 -0.007442999 15 16 -0.009446112 -0.034048497 -0.018266471 16 8 -0.004523938 0.000825842 0.009582130 17 8 0.001916015 -0.003425269 -0.005957487 18 1 -0.011500862 -0.026194371 -0.029499996 19 1 -0.007000982 0.000731977 0.005924933 ------------------------------------------------------------------- Cartesian Forces: Max 0.087591188 RMS 0.016543316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033381936 RMS 0.004709674 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.99D-02 DEPred=-1.52D-02 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-01 DXNew= 1.4270D+00 1.2979D+00 Trust test= 1.31D+00 RLast= 4.33D-01 DXMaxT set to 1.30D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01627 0.01692 0.01879 0.02085 0.02127 Eigenvalues --- 0.02134 0.02190 0.02214 0.02240 0.02633 Eigenvalues --- 0.04387 0.05544 0.06203 0.08139 0.08484 Eigenvalues --- 0.09822 0.10721 0.11497 0.12218 0.13470 Eigenvalues --- 0.14428 0.15983 0.15997 0.16000 0.16003 Eigenvalues --- 0.16145 0.20814 0.22002 0.22652 0.23872 Eigenvalues --- 0.24902 0.29390 0.30545 0.33656 0.33659 Eigenvalues --- 0.33808 0.33823 0.34805 0.36034 0.37063 Eigenvalues --- 0.37251 0.37613 0.39767 0.40904 0.42461 Eigenvalues --- 0.44526 0.46319 0.50080 0.52958 0.62483 Eigenvalues --- 1.11567 RFO step: Lambda=-9.68930259D-03 EMin= 1.62731480D-02 Quartic linear search produced a step of 0.90855. Iteration 1 RMS(Cart)= 0.06324942 RMS(Int)= 0.01996538 Iteration 2 RMS(Cart)= 0.01265500 RMS(Int)= 0.00530065 Iteration 3 RMS(Cart)= 0.00152958 RMS(Int)= 0.00490743 Iteration 4 RMS(Cart)= 0.00002835 RMS(Int)= 0.00490712 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00490712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66020 0.00805 -0.02478 0.03600 0.01118 2.67139 R2 2.62184 0.00759 -0.01587 0.03272 0.01730 2.63914 R3 3.06721 -0.03338 -0.12076 -0.07419 -0.19106 2.87614 R4 2.63171 0.00069 0.02316 -0.01229 0.01080 2.64251 R5 2.80324 -0.00360 -0.03171 0.00358 -0.03165 2.77159 R6 2.65650 -0.00274 0.00643 -0.01664 -0.01066 2.64584 R7 2.06172 -0.00083 -0.00169 -0.00436 -0.00605 2.05567 R8 2.63885 -0.00187 0.01105 -0.01411 -0.00344 2.63541 R9 2.05910 -0.00050 -0.00533 -0.00051 -0.00583 2.05327 R10 2.65534 -0.00162 0.01498 -0.01703 -0.00198 2.65336 R11 2.06160 -0.00056 -0.00275 -0.00243 -0.00518 2.05642 R12 2.05763 -0.00032 -0.00060 -0.00326 -0.00385 2.05378 R13 2.12545 0.00244 -0.00136 0.01740 0.01603 2.14148 R14 3.16746 0.01373 0.06499 0.01175 0.07872 3.24618 R15 2.22873 -0.00259 -0.05079 0.02158 -0.02921 2.19952 R16 2.14218 -0.00767 -0.01960 -0.01557 -0.03517 2.10702 R17 3.28725 0.01462 0.08494 0.00827 0.09120 3.37845 R18 2.13035 -0.00904 -0.02505 -0.01941 -0.04445 2.08590 R19 2.73973 0.00838 -0.00270 0.00580 0.00310 2.74283 R20 2.73979 0.00687 -0.00715 0.00222 -0.00493 2.73487 A1 2.10469 -0.00275 0.03127 -0.02896 0.00058 2.10527 A2 1.97358 0.00783 0.02245 0.02658 0.05299 2.02657 A3 2.20409 -0.00511 -0.05439 0.00161 -0.05640 2.14769 A4 2.09649 -0.00113 -0.01309 0.00502 -0.00685 2.08963 A5 1.99974 0.00104 0.02208 -0.01056 0.01008 2.00983 A6 2.18422 0.00006 -0.01060 0.00500 -0.00634 2.17788 A7 2.08676 0.00086 -0.00340 0.00431 0.00072 2.08748 A8 2.09914 -0.00055 0.00156 -0.00397 -0.00232 2.09682 A9 2.09705 -0.00031 0.00177 -0.00024 0.00163 2.09868 A10 2.09237 0.00230 0.00103 0.00737 0.00792 2.10028 A11 2.08846 -0.00091 0.00083 -0.00226 -0.00120 2.08726 A12 2.10223 -0.00139 -0.00190 -0.00509 -0.00674 2.09549 A13 2.10563 0.00098 -0.00147 0.00288 0.00145 2.10708 A14 2.09926 -0.00082 -0.00161 -0.00273 -0.00436 2.09490 A15 2.07829 -0.00016 0.00307 -0.00016 0.00289 2.08117 A16 2.07956 -0.00027 -0.01468 0.00907 -0.00473 2.07483 A17 2.12232 0.00086 0.01234 0.00043 0.01232 2.13464 A18 2.08118 -0.00059 0.00232 -0.00941 -0.00754 2.07364 A19 2.35535 -0.00186 -0.01612 -0.01929 -0.06724 2.28812 A20 1.78208 0.00056 0.00664 -0.02190 -0.03084 1.75124 A21 1.32600 -0.00076 0.04593 0.00489 0.05392 1.37992 A22 2.07722 -0.00146 -0.03413 -0.02101 -0.07482 2.00240 A23 1.11205 0.00211 -0.02282 0.05252 0.04879 1.16085 A24 3.08340 -0.00070 0.06897 -0.03476 0.03315 3.11654 A25 1.87992 0.00383 0.01259 0.01806 0.03157 1.91150 A26 1.84225 -0.00705 -0.02838 -0.02686 -0.05781 1.78444 A27 1.97594 0.00404 0.03174 0.02632 0.05703 2.03296 A28 1.96227 -0.00058 -0.00254 -0.01539 -0.01991 1.94236 A29 1.80954 -0.00109 -0.02131 0.00820 -0.01480 1.79474 A30 1.99393 0.00141 0.01002 -0.00769 0.00720 2.00112 A31 1.79882 -0.00290 -0.03818 0.02073 -0.01359 1.78524 A32 1.95357 -0.00305 -0.01426 -0.02517 -0.04296 1.91061 A33 1.92875 0.00121 0.00361 -0.00121 0.00276 1.93151 A34 1.86026 0.00140 -0.00512 0.00022 -0.00780 1.85246 A35 1.90489 0.00093 0.00316 0.00487 0.00634 1.91123 A36 2.00411 0.00199 0.04377 0.00348 0.04814 2.05225 D1 -0.04506 -0.00060 -0.00988 -0.00796 -0.01859 -0.06365 D2 3.02112 -0.00107 -0.03807 -0.01536 -0.05362 2.96749 D3 3.05543 -0.00171 -0.03477 -0.02693 -0.06653 2.98890 D4 -0.16157 -0.00218 -0.06296 -0.03433 -0.10157 -0.26314 D5 0.03723 0.00034 0.00740 0.00199 0.00976 0.04699 D6 -3.12179 0.00032 0.00592 0.00785 0.01406 -3.10773 D7 -3.05745 0.00127 0.03498 0.02317 0.05826 -2.99919 D8 0.06671 0.00126 0.03350 0.02903 0.06256 0.12928 D9 2.95403 -0.00560 -0.09144 -0.13729 -0.21945 2.73459 D10 0.22747 0.00250 0.07937 0.04742 0.12757 0.35504 D11 -2.86528 0.00324 0.03167 0.07862 0.10189 -2.76339 D12 -0.23145 -0.00669 -0.11711 -0.15836 -0.26699 -0.49844 D13 -2.95802 0.00141 0.05369 0.02635 0.08003 -2.87799 D14 0.23243 0.00215 0.00600 0.05755 0.05435 0.28678 D15 0.01974 0.00045 0.00366 0.00637 0.01069 0.03043 D16 3.13816 0.00040 -0.00007 0.01140 0.01190 -3.13312 D17 -3.03796 0.00094 0.03415 0.01531 0.04858 -2.98938 D18 0.08046 0.00089 0.03042 0.02034 0.04979 0.13025 D19 -2.08297 0.00171 0.02438 0.02218 0.04550 -2.03747 D20 0.01680 -0.00077 0.01279 -0.00089 0.00706 0.02385 D21 2.21017 -0.00149 0.02595 -0.01307 0.00933 2.21950 D22 0.97884 0.00115 -0.00545 0.01430 0.00847 0.98731 D23 3.07861 -0.00133 -0.01704 -0.00877 -0.02997 3.04863 D24 -1.01121 -0.00205 -0.00388 -0.02095 -0.02769 -1.03890 D25 0.01235 0.00008 0.00399 0.00225 0.00589 0.01824 D26 3.13672 0.00001 0.00089 0.00343 0.00410 3.14082 D27 -3.10610 0.00013 0.00771 -0.00273 0.00473 -3.10137 D28 0.01827 0.00006 0.00462 -0.00154 0.00295 0.02121 D29 -0.02000 -0.00038 -0.00646 -0.00837 -0.01498 -0.03498 D30 3.12589 -0.00026 -0.00509 -0.00578 -0.01081 3.11508 D31 3.13895 -0.00032 -0.00336 -0.00960 -0.01324 3.12572 D32 0.00166 -0.00020 -0.00199 -0.00701 -0.00907 -0.00741 D33 -0.00482 0.00010 0.00118 0.00564 0.00698 0.00216 D34 -3.12940 0.00010 0.00253 -0.00018 0.00264 -3.12677 D35 3.13252 -0.00002 -0.00018 0.00307 0.00283 3.13535 D36 0.00794 -0.00002 0.00118 -0.00274 -0.00151 0.00643 D37 -0.19378 -0.00200 -0.06072 -0.04283 -0.10141 -0.29519 D38 1.79872 -0.00328 -0.09552 -0.04221 -0.13470 1.66402 D39 -2.22711 -0.00207 -0.04525 -0.05899 -0.10271 -2.32982 D40 -3.00298 0.00470 0.07422 0.10452 0.17610 -2.82687 D41 -1.01047 0.00343 0.03942 0.10513 0.14281 -0.86767 D42 1.24688 0.00463 0.08969 0.08836 0.17480 1.42168 D43 0.75811 0.00219 0.06866 0.01719 0.08588 0.84399 D44 2.75061 0.00091 0.03385 0.01781 0.05258 2.80319 D45 -1.27522 0.00212 0.08413 0.00103 0.08458 -1.19064 D46 0.12197 0.00044 0.03117 0.02735 0.05592 0.17790 D47 -1.93718 0.00462 0.06837 0.04603 0.11289 -1.82429 D48 2.17219 0.00075 0.01678 0.03873 0.05490 2.22709 D49 2.16685 0.00046 0.02750 0.02470 0.05029 2.21714 D50 0.10770 0.00464 0.06470 0.04337 0.10725 0.21495 D51 -2.06612 0.00078 0.01311 0.03608 0.04926 -2.01685 D52 -2.06025 -0.00039 0.00496 0.01878 0.02183 -2.03842 D53 2.16378 0.00379 0.04216 0.03746 0.07879 2.24258 D54 -0.01003 -0.00007 -0.00943 0.03016 0.02080 0.01077 Item Value Threshold Converged? Maximum Force 0.033382 0.000450 NO RMS Force 0.004710 0.000300 NO Maximum Displacement 0.315948 0.001800 NO RMS Displacement 0.075152 0.001200 NO Predicted change in Energy=-1.267258D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045325 -0.004697 -0.071681 2 6 0 1.458073 -0.006140 -0.121782 3 6 0 2.154217 1.206246 -0.091742 4 6 0 1.445443 2.408084 0.024685 5 6 0 0.055035 2.398290 0.132252 6 6 0 -0.659784 1.190740 0.083789 7 6 0 -0.635052 -1.344003 -0.316210 8 6 0 2.082828 -1.331507 -0.057127 9 1 0 3.241029 1.213318 -0.137900 10 1 0 1.986604 3.349965 0.048733 11 1 0 -0.488876 3.333763 0.247352 12 1 0 -1.743745 1.220470 0.156659 13 1 0 -1.657345 -1.726783 -0.011924 14 1 0 2.702232 -1.406745 0.866924 15 16 0 0.663761 -2.415998 0.022573 16 8 0 0.574867 -2.863484 1.400447 17 8 0 0.771391 -3.428977 -1.005414 18 1 0 -1.500221 -0.607461 -0.568674 19 1 0 2.804218 -1.575087 -0.856292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413636 0.000000 3 C 2.431915 1.398356 0.000000 4 C 2.791259 2.418696 1.400118 0.000000 5 C 2.411644 2.795413 2.424398 1.394597 0.000000 6 C 1.396574 2.441332 2.819513 2.432571 1.404098 7 C 1.521989 2.491757 3.786051 4.303816 3.831722 8 C 2.431472 1.466662 2.538993 3.794403 4.249611 9 H 3.420595 2.160156 1.087815 2.162876 3.409941 10 H 3.877734 3.401744 2.154845 1.086542 2.154907 11 H 3.395949 3.883533 3.409876 2.155934 1.088209 12 H 2.180355 3.440021 3.905895 3.405695 2.150224 13 H 2.422444 3.560690 4.810098 5.169696 4.468697 14 H 3.147359 2.118293 2.836738 4.103877 4.693153 15 S 2.491128 2.541492 3.918569 4.887003 4.853858 16 O 3.258870 3.355838 4.613424 5.517250 5.437353 17 O 3.622806 3.601132 4.922632 5.965462 5.980342 18 H 1.731774 3.051688 4.107544 4.257055 3.456104 19 H 3.270050 2.193901 2.956831 4.299772 4.931830 6 7 8 9 10 6 C 0.000000 7 C 2.566229 0.000000 8 C 3.728741 2.730229 0.000000 9 H 3.907173 4.647117 2.797158 0.000000 10 H 3.415678 5.388841 4.683658 2.484688 0.000000 11 H 2.156041 4.713859 5.335833 4.307772 2.483488 12 H 1.086814 2.833607 4.604450 4.993475 4.296732 13 H 3.084838 1.133223 3.761274 5.714380 6.249433 14 H 4.320113 3.541356 1.114985 2.857395 4.879329 15 S 3.842405 1.717807 1.787799 4.454211 5.915820 16 O 4.437869 2.592226 2.597196 5.108351 6.513607 17 O 4.957460 2.607720 2.649244 5.329409 6.967211 18 H 2.089394 1.163938 3.691093 5.097083 5.310401 19 H 4.531319 3.489078 1.103811 2.912404 5.073825 11 12 13 14 15 11 H 0.000000 12 H 2.459457 0.000000 13 H 5.200161 2.953335 0.000000 14 H 5.747996 5.212816 4.458779 0.000000 15 S 5.868462 4.363251 2.421516 2.426290 0.000000 16 O 6.392734 4.858153 2.875700 2.632949 1.451442 17 O 6.992307 5.412364 3.127819 3.364999 1.447229 18 H 4.149935 1.981601 1.259977 4.512251 2.881527 19 H 6.013261 5.433707 4.543293 1.734420 2.461928 16 17 18 19 16 O 0.000000 17 O 2.479229 0.000000 18 H 3.643222 3.648550 0.000000 19 H 3.423864 2.755273 4.421223 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 0.643394 0.672465 -0.103116 2 6 0 0.666142 -0.740954 -0.112936 3 6 0 1.890550 -1.415055 -0.070334 4 6 0 3.080554 -0.682729 0.018653 5 6 0 3.047273 0.709813 0.086617 6 6 0 1.827276 1.402134 0.025039 7 6 0 -0.708818 1.322498 -0.358907 8 6 0 -0.647831 -1.386250 -0.022573 9 1 0 1.916188 -2.502461 -0.085550 10 1 0 4.031784 -1.206745 0.052469 11 1 0 3.973805 1.272760 0.180570 12 1 0 1.838630 2.488086 0.066817 13 1 0 -1.107566 2.346356 -0.081585 14 1 0 -0.707251 -1.980180 0.919185 15 16 0 -1.756280 0.015704 0.023157 16 8 0 -2.197659 0.136267 1.400593 17 8 0 -2.772879 -0.138635 -0.995263 18 1 0 0.011232 2.192602 -0.640325 19 1 0 -0.883269 -2.134265 -0.799386 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5054606 0.7008318 0.6159646 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4030078716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.014596 -0.005563 -0.000035 Ang= 1.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464134307134E-02 A.U. after 18 cycles NFock= 17 Conv=0.52D-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 -0.000654928 -0.003554201 0.009453157 2 6 0.003353639 0.016289756 0.001972483 3 6 -0.002126355 -0.002460831 0.000362637 4 6 0.000544896 -0.000346826 0.000217743 5 6 -0.002665377 -0.002026163 -0.000221385 6 6 0.005577391 0.013863646 0.000633674 7 6 0.013909344 0.043389073 0.038048367 8 6 -0.000329882 -0.008724925 0.003851515 9 1 0.000641799 -0.000276772 -0.000503394 10 1 0.000651230 0.001377477 -0.000196020 11 1 -0.000354255 0.000874966 0.000341093 12 1 -0.000139162 -0.001058878 0.000474738 13 1 0.004797141 -0.000667863 0.015967440 14 1 0.000836092 -0.002629345 -0.000184870 15 16 0.000347541 -0.023281642 -0.025404345 16 8 -0.004219391 0.000790420 0.000817300 17 8 0.001930544 -0.001291304 0.001628157 18 1 -0.019482208 -0.031191288 -0.044458953 19 1 -0.002618060 0.000924701 -0.002799337 ------------------------------------------------------------------- Cartesian Forces: Max 0.044458953 RMS 0.012631553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016816183 RMS 0.003456189 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.44D-02 DEPred=-1.27D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.82D-01 DXNew= 2.1827D+00 2.0466D+00 Trust test= 1.14D+00 RLast= 6.82D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01555 0.01636 0.01737 0.02085 0.02099 Eigenvalues --- 0.02134 0.02139 0.02190 0.02239 0.02261 Eigenvalues --- 0.04343 0.05590 0.06234 0.07986 0.08650 Eigenvalues --- 0.09581 0.10396 0.11963 0.12246 0.12611 Eigenvalues --- 0.13130 0.15938 0.15996 0.15997 0.16001 Eigenvalues --- 0.16055 0.21589 0.22001 0.22635 0.23690 Eigenvalues --- 0.24863 0.29798 0.33632 0.33656 0.33799 Eigenvalues --- 0.33822 0.34596 0.34987 0.36593 0.37196 Eigenvalues --- 0.37340 0.38074 0.39785 0.42297 0.43915 Eigenvalues --- 0.45613 0.46388 0.50609 0.55576 0.62371 Eigenvalues --- 1.11700 RFO step: Lambda=-9.44688345D-03 EMin= 1.55465141D-02 Quartic linear search produced a step of 0.25212. Iteration 1 RMS(Cart)= 0.05694460 RMS(Int)= 0.01048567 Iteration 2 RMS(Cart)= 0.00415908 RMS(Int)= 0.00446520 Iteration 3 RMS(Cart)= 0.00016929 RMS(Int)= 0.00446196 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00446196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67139 0.00453 0.00282 0.00750 0.01111 2.68249 R2 2.63914 0.00899 0.00436 0.01615 0.02077 2.65991 R3 2.87614 0.01682 -0.04817 0.00850 -0.03772 2.83842 R4 2.64251 -0.00208 0.00272 0.00079 0.00354 2.64605 R5 2.77159 0.00863 -0.00798 0.00857 -0.00120 2.77038 R6 2.64584 0.00018 -0.00269 0.00010 -0.00283 2.64301 R7 2.05567 0.00066 -0.00153 0.00144 -0.00009 2.05559 R8 2.63541 0.00035 -0.00087 0.00238 0.00123 2.63663 R9 2.05327 0.00151 -0.00147 0.00335 0.00188 2.05515 R10 2.65336 -0.00207 -0.00050 -0.00175 -0.00228 2.65108 R11 2.05642 0.00097 -0.00131 0.00222 0.00091 2.05733 R12 2.05378 0.00014 -0.00097 -0.00004 -0.00102 2.05277 R13 2.14148 0.00019 0.00404 0.00003 0.00407 2.14555 R14 3.24618 0.00752 0.01985 0.02554 0.04656 3.29274 R15 2.19952 0.00439 -0.00736 -0.00121 -0.00857 2.19095 R16 2.10702 0.00049 -0.00887 -0.00685 -0.01572 2.09130 R17 3.37845 -0.00423 0.02299 0.01699 0.03827 3.41672 R18 2.08590 0.00011 -0.01121 -0.00969 -0.02090 2.06500 R19 2.74283 0.00079 0.00078 0.00397 0.00475 2.74758 R20 2.73487 -0.00011 -0.00124 0.00010 -0.00114 2.73373 A1 2.10527 -0.00783 0.00015 -0.02666 -0.02740 2.07786 A2 2.02657 0.00009 0.01336 0.01905 0.03408 2.06065 A3 2.14769 0.00770 -0.01422 0.00607 -0.00971 2.13797 A4 2.08963 0.00326 -0.00173 0.01296 0.01156 2.10119 A5 2.00983 -0.00278 0.00254 -0.00991 -0.00734 2.00249 A6 2.17788 -0.00047 -0.00160 -0.00366 -0.00572 2.17216 A7 2.08748 0.00144 0.00018 0.00341 0.00368 2.09116 A8 2.09682 -0.00103 -0.00059 -0.00387 -0.00451 2.09231 A9 2.09868 -0.00041 0.00041 0.00048 0.00085 2.09953 A10 2.10028 -0.00064 0.00200 -0.00563 -0.00385 2.09643 A11 2.08726 0.00042 -0.00030 0.00382 0.00363 2.09089 A12 2.09549 0.00022 -0.00170 0.00181 0.00022 2.09571 A13 2.10708 -0.00010 0.00037 -0.00141 -0.00104 2.10604 A14 2.09490 -0.00008 -0.00110 -0.00070 -0.00180 2.09311 A15 2.08117 0.00018 0.00073 0.00210 0.00282 2.08400 A16 2.07483 0.00385 -0.00119 0.01675 0.01610 2.09094 A17 2.13464 -0.00297 0.00311 -0.01428 -0.01145 2.12319 A18 2.07364 -0.00088 -0.00190 -0.00244 -0.00461 2.06903 A19 2.28812 -0.00237 -0.01695 -0.07223 -0.11120 2.17691 A20 1.75124 -0.00406 -0.00778 -0.03046 -0.04495 1.70629 A21 1.37992 0.00023 0.01359 -0.00061 0.02778 1.40771 A22 2.00240 0.00129 -0.01886 -0.02604 -0.06550 1.93690 A23 1.16085 0.00687 0.01230 0.09571 0.12821 1.28906 A24 3.11654 -0.00935 0.00836 -0.07919 -0.06713 3.04941 A25 1.91150 -0.00107 0.00796 0.00360 0.01212 1.92362 A26 1.78444 0.00313 -0.01457 -0.00765 -0.02420 1.76024 A27 2.03296 -0.00026 0.01438 0.01585 0.02991 2.06287 A28 1.94236 -0.00147 -0.00502 -0.01159 -0.01694 1.92542 A29 1.79474 0.00133 -0.00373 0.00505 0.00036 1.79509 A30 2.00112 -0.00194 0.00181 -0.00593 -0.00209 1.99903 A31 1.78524 0.00331 -0.00343 0.00806 0.00693 1.79217 A32 1.91061 -0.00269 -0.01083 -0.02336 -0.03561 1.87500 A33 1.93151 -0.00008 0.00070 0.00291 0.00371 1.93522 A34 1.85246 -0.00032 -0.00197 -0.00022 -0.00381 1.84865 A35 1.91123 -0.00005 0.00160 0.00357 0.00508 1.91631 A36 2.05225 0.00030 0.01214 0.00919 0.02169 2.07395 D1 -0.06365 -0.00013 -0.00469 -0.01039 -0.01465 -0.07830 D2 2.96749 -0.00007 -0.01352 -0.01642 -0.02851 2.93898 D3 2.98890 -0.00017 -0.01677 -0.02870 -0.04655 2.94235 D4 -0.26314 -0.00012 -0.02561 -0.03473 -0.06041 -0.32355 D5 0.04699 0.00000 0.00246 0.00444 0.00651 0.05349 D6 -3.10773 0.00015 0.00354 0.00716 0.01060 -3.09713 D7 -2.99919 0.00052 0.01469 0.02356 0.03766 -2.96153 D8 0.12928 0.00067 0.01577 0.02628 0.04175 0.17102 D9 2.73459 -0.00616 -0.05533 -0.12281 -0.16324 2.57135 D10 0.35504 0.00026 0.03216 0.05281 0.08207 0.43711 D11 -2.76339 0.00893 0.02569 0.12690 0.14784 -2.61554 D12 -0.49844 -0.00708 -0.06731 -0.14343 -0.19719 -0.69562 D13 -2.87799 -0.00067 0.02018 0.03220 0.04812 -2.82986 D14 0.28678 0.00801 0.01370 0.10628 0.11389 0.40067 D15 0.03043 0.00030 0.00270 0.00845 0.01118 0.04162 D16 -3.13312 0.00039 0.00300 0.00948 0.01279 -3.12032 D17 -2.98938 0.00036 0.01225 0.01537 0.02640 -2.96297 D18 0.13025 0.00045 0.01255 0.01640 0.02802 0.15827 D19 -2.03747 0.00020 0.01147 0.00805 0.01888 -2.01859 D20 0.02385 -0.00033 0.00178 -0.00764 -0.00782 0.01604 D21 2.21950 -0.00057 0.00235 -0.01120 -0.01083 2.20868 D22 0.98731 0.00051 0.00214 0.00283 0.00561 0.99293 D23 3.04863 -0.00002 -0.00756 -0.01286 -0.02108 3.02755 D24 -1.03890 -0.00025 -0.00698 -0.01642 -0.02409 -1.06299 D25 0.01824 0.00009 0.00148 0.00070 0.00207 0.02031 D26 3.14082 0.00006 0.00103 0.00093 0.00203 -3.14033 D27 -3.10137 0.00002 0.00119 -0.00027 0.00052 -3.10085 D28 0.02121 -0.00001 0.00074 -0.00005 0.00048 0.02169 D29 -0.03498 -0.00020 -0.00378 -0.00659 -0.01020 -0.04518 D30 3.11508 -0.00024 -0.00273 -0.00573 -0.00839 3.10669 D31 3.12572 -0.00017 -0.00334 -0.00684 -0.01020 3.11552 D32 -0.00741 -0.00021 -0.00229 -0.00598 -0.00839 -0.01581 D33 0.00216 0.00002 0.00176 0.00359 0.00538 0.00754 D34 -3.12677 -0.00011 0.00066 0.00107 0.00147 -3.12529 D35 3.13535 0.00006 0.00071 0.00273 0.00356 3.13891 D36 0.00643 -0.00007 -0.00038 0.00021 -0.00035 0.00608 D37 -0.29519 -0.00067 -0.02557 -0.04670 -0.06838 -0.36357 D38 1.66402 -0.00049 -0.03396 -0.05201 -0.08279 1.58123 D39 -2.32982 -0.00234 -0.02589 -0.05635 -0.07962 -2.40944 D40 -2.82687 0.00589 0.04440 0.11755 0.16096 -2.66591 D41 -0.86767 0.00607 0.03600 0.11223 0.14655 -0.72111 D42 1.42168 0.00422 0.04407 0.10789 0.14972 1.57140 D43 0.84399 0.00149 0.02165 0.03055 0.05276 0.89675 D44 2.80319 0.00167 0.01326 0.02523 0.03835 2.84155 D45 -1.19064 -0.00018 0.02132 0.02089 0.04152 -1.14912 D46 0.17790 0.00143 0.01410 0.03637 0.04872 0.22661 D47 -1.82429 0.00313 0.02846 0.05890 0.08656 -1.73773 D48 2.22709 0.00300 0.01384 0.04537 0.05880 2.28589 D49 2.21714 0.00125 0.01268 0.03127 0.04276 2.25991 D50 0.21495 0.00295 0.02704 0.05380 0.08061 0.29556 D51 -2.01685 0.00283 0.01242 0.04026 0.05285 -1.96400 D52 -2.03842 0.00064 0.00550 0.02568 0.03015 -2.00827 D53 2.24258 0.00234 0.01987 0.04822 0.06799 2.31057 D54 0.01077 0.00222 0.00524 0.03468 0.04024 0.05101 Item Value Threshold Converged? Maximum Force 0.016816 0.000450 NO RMS Force 0.003456 0.000300 NO Maximum Displacement 0.354818 0.001800 NO RMS Displacement 0.056745 0.001200 NO Predicted change in Energy=-6.521408D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044497 -0.038577 -0.086895 2 6 0 1.462587 -0.011466 -0.144382 3 6 0 2.149856 1.207912 -0.106589 4 6 0 1.438109 2.403090 0.038662 5 6 0 0.049262 2.379301 0.170004 6 6 0 -0.655036 1.167791 0.104322 7 6 0 -0.650479 -1.334844 -0.391500 8 6 0 2.104484 -1.327781 -0.077233 9 1 0 3.235637 1.220240 -0.171168 10 1 0 1.972063 3.350107 0.066803 11 1 0 -0.498529 3.308810 0.315563 12 1 0 -1.737230 1.190864 0.195535 13 1 0 -1.623067 -1.674949 0.085447 14 1 0 2.712367 -1.410258 0.843847 15 16 0 0.657715 -2.407190 0.026606 16 8 0 0.511820 -2.744334 1.433386 17 8 0 0.775143 -3.478130 -0.938808 18 1 0 -1.464640 -0.594454 -0.756436 19 1 0 2.815441 -1.596138 -0.862493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419513 0.000000 3 C 2.446765 1.400232 0.000000 4 C 2.814188 2.421608 1.398618 0.000000 5 C 2.431492 2.795012 2.420981 1.395246 0.000000 6 C 1.407563 2.436560 2.813096 2.431364 1.402892 7 C 1.502027 2.505483 3.793239 4.303416 3.820968 8 C 2.430162 1.466024 2.536269 3.791687 4.245883 9 H 3.431486 2.159056 1.087770 2.162006 3.407757 10 H 3.901578 3.406514 2.156542 1.087538 2.156450 11 H 3.414945 3.883523 3.406747 2.155821 1.088691 12 H 2.183082 3.435108 3.898847 3.402481 2.145830 13 H 2.342688 3.513013 4.752128 5.099352 4.386431 14 H 3.140910 2.120181 2.841577 4.100449 4.680486 15 S 2.449336 2.533092 3.913208 4.873188 4.827140 16 O 3.138594 3.295737 4.546970 5.412878 5.297333 17 O 3.618028 3.622355 4.953930 5.998644 6.005487 18 H 1.742062 3.046825 4.090893 4.247753 3.463151 19 H 3.271953 2.203879 2.979445 4.324691 4.951960 6 7 8 9 10 6 C 0.000000 7 C 2.551282 0.000000 8 C 3.725022 2.772839 0.000000 9 H 3.900767 4.656061 2.789398 0.000000 10 H 3.415488 5.388556 4.681978 2.487887 0.000000 11 H 2.157100 4.699632 5.331785 4.306161 2.483427 12 H 1.086277 2.811554 4.601820 4.986456 4.293921 13 H 3.003100 1.135375 3.747217 5.661712 6.178713 14 H 4.304954 3.583365 1.106668 2.867680 4.879848 15 S 3.809179 1.742444 1.808052 4.454554 5.905557 16 O 4.293331 2.582211 2.612504 5.070663 6.414209 17 O 4.971732 2.631658 2.670854 5.358916 7.004905 18 H 2.121761 1.159402 3.706445 5.072303 5.296057 19 H 4.540731 3.507522 1.092752 2.930270 5.102961 11 12 13 14 15 11 H 0.000000 12 H 2.456518 0.000000 13 H 5.114234 2.870198 0.000000 14 H 5.732236 5.194714 4.409220 0.000000 15 S 5.838925 4.325540 2.396165 2.425563 0.000000 16 O 6.237859 4.698541 2.741947 2.640023 1.453955 17 O 7.018421 5.422017 3.170485 3.347655 1.446625 18 H 4.161493 2.041548 1.378889 4.546848 2.898889 19 H 6.035621 5.441839 4.539290 1.719527 2.470644 16 17 18 19 16 O 0.000000 17 O 2.497019 0.000000 18 H 3.650165 3.655882 0.000000 19 H 3.449070 2.776785 4.397012 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 0.603841 0.666506 -0.133244 2 6 0 0.659914 -0.751898 -0.131562 3 6 0 1.893594 -1.411954 -0.076713 4 6 0 3.074944 -0.670498 0.027150 5 6 0 3.023443 0.721870 0.100449 6 6 0 1.797032 1.397924 0.016948 7 6 0 -0.709195 1.321472 -0.454244 8 6 0 -0.642142 -1.417119 -0.024986 9 1 0 1.927920 -2.499013 -0.095890 10 1 0 4.033062 -1.183368 0.068547 11 1 0 3.942601 1.294143 0.214031 12 1 0 1.798405 2.483242 0.062545 13 1 0 -1.065268 2.306119 -0.015200 14 1 0 -0.703935 -1.987280 0.921487 15 16 0 -1.750438 0.010419 0.028525 16 8 0 -2.078264 0.208444 1.431130 17 8 0 -2.827082 -0.169328 -0.920818 18 1 0 0.010905 2.134496 -0.860026 19 1 0 -0.902502 -2.165798 -0.777181 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4853939 0.7086304 0.6215443 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6711446318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.009611 -0.004708 -0.000778 Ang= 1.23 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) = -0.620794705861E-02 A.U. after 17 cycles NFock= 16 Conv=0.96D-08 -V/T= 0.9998 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 0.007475135 0.024704387 0.012610298 2 6 -0.001489923 0.016399252 0.002384430 3 6 -0.002557104 -0.003251683 0.000277021 4 6 0.001103024 -0.000860562 -0.000017691 5 6 -0.003214156 -0.003639185 -0.000280648 6 6 0.008745681 0.007837640 0.001121904 7 6 -0.000739220 0.037364382 0.048435381 8 6 -0.012344193 -0.015867679 0.004633721 9 1 0.000674326 -0.000220516 -0.000313285 10 1 0.000482932 0.000821353 -0.000126084 11 1 -0.000381311 0.000481070 0.000286693 12 1 -0.000677717 -0.001438572 0.000295631 13 1 0.008957970 0.000843040 0.010963598 14 1 0.003094946 -0.001567330 0.002991990 15 16 0.002500555 -0.023815526 -0.027996837 16 8 -0.002706694 0.000271091 -0.003865201 17 8 0.002452877 0.001258749 0.004619040 18 1 -0.011376670 -0.040592363 -0.049306581 19 1 -0.000000458 0.001272453 -0.006713377 ------------------------------------------------------------------- Cartesian Forces: Max 0.049306581 RMS 0.014106458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033265940 RMS 0.004976072 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.08D-02 DEPred=-6.52D-03 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-01 DXNew= 3.4419D+00 1.6483D+00 Trust test= 1.66D+00 RLast= 5.49D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00075 0.01647 0.01751 0.02065 0.02085 Eigenvalues --- 0.02132 0.02135 0.02189 0.02236 0.02241 Eigenvalues --- 0.04519 0.06136 0.06455 0.07878 0.08667 Eigenvalues --- 0.09318 0.10002 0.11575 0.12208 0.12458 Eigenvalues --- 0.13669 0.15997 0.15997 0.15999 0.16004 Eigenvalues --- 0.16143 0.21994 0.22097 0.22605 0.23683 Eigenvalues --- 0.24772 0.31061 0.33552 0.33656 0.33789 Eigenvalues --- 0.33824 0.34618 0.35918 0.36565 0.37136 Eigenvalues --- 0.37276 0.39759 0.40358 0.42569 0.44283 Eigenvalues --- 0.46270 0.49723 0.52234 0.57668 1.03685 Eigenvalues --- 1.27367 RFO step: Lambda=-2.17807662D-02 EMin= 7.46712150D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08269447 RMS(Int)= 0.02172519 Iteration 2 RMS(Cart)= 0.01599831 RMS(Int)= 0.00804635 Iteration 3 RMS(Cart)= 0.00078406 RMS(Int)= 0.00794937 Iteration 4 RMS(Cart)= 0.00001718 RMS(Int)= 0.00794936 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00794936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68249 -0.00123 0.00000 0.02919 0.03088 2.71337 R2 2.65991 0.00073 0.00000 0.04861 0.04903 2.70894 R3 2.83842 0.03327 0.00000 -0.00700 -0.00574 2.83268 R4 2.64605 -0.00374 0.00000 0.00103 0.00122 2.64728 R5 2.77038 0.00998 0.00000 0.01769 0.01668 2.78706 R6 2.64301 -0.00082 0.00000 -0.00464 -0.00504 2.63797 R7 2.05559 0.00069 0.00000 0.00222 0.00222 2.05781 R8 2.63663 0.00057 0.00000 0.00253 0.00192 2.63855 R9 2.05515 0.00095 0.00000 0.00745 0.00745 2.06260 R10 2.65108 -0.00398 0.00000 -0.00832 -0.00848 2.64260 R11 2.05733 0.00064 0.00000 0.00448 0.00448 2.06180 R12 2.05277 0.00067 0.00000 -0.00058 -0.00058 2.05219 R13 2.14555 -0.00332 0.00000 0.00323 0.00323 2.14878 R14 3.29274 0.00586 0.00000 0.07672 0.07748 3.37022 R15 2.19095 -0.00241 0.00000 -0.00680 -0.00680 2.18415 R16 2.09130 0.00431 0.00000 -0.02383 -0.02383 2.06747 R17 3.41672 -0.01168 0.00000 0.04864 0.04676 3.46348 R18 2.06500 0.00451 0.00000 -0.03255 -0.03255 2.03246 R19 2.74758 -0.00353 0.00000 0.01430 0.01430 2.76188 R20 2.73373 -0.00382 0.00000 0.00300 0.00300 2.73672 A1 2.07786 -0.00355 0.00000 -0.06932 -0.06960 2.00826 A2 2.06065 -0.00511 0.00000 0.05677 0.05670 2.11735 A3 2.13797 0.00864 0.00000 0.00791 0.00746 2.14544 A4 2.10119 0.00233 0.00000 0.03077 0.03072 2.13191 A5 2.00249 -0.00143 0.00000 -0.02055 -0.01977 1.98272 A6 2.17216 -0.00082 0.00000 -0.01079 -0.01125 2.16091 A7 2.09116 0.00033 0.00000 0.00943 0.00970 2.10086 A8 2.09231 -0.00042 0.00000 -0.01028 -0.01043 2.08189 A9 2.09953 0.00010 0.00000 0.00093 0.00080 2.10034 A10 2.09643 -0.00110 0.00000 -0.01099 -0.01150 2.08494 A11 2.09089 0.00051 0.00000 0.00843 0.00869 2.09957 A12 2.09571 0.00059 0.00000 0.00259 0.00285 2.09855 A13 2.10604 -0.00056 0.00000 -0.00274 -0.00301 2.10303 A14 2.09311 0.00037 0.00000 -0.00258 -0.00245 2.09066 A15 2.08400 0.00019 0.00000 0.00531 0.00544 2.08944 A16 2.09094 0.00259 0.00000 0.04164 0.04241 2.13334 A17 2.12319 -0.00275 0.00000 -0.03296 -0.03336 2.08983 A18 2.06903 0.00016 0.00000 -0.00862 -0.00902 2.06001 A19 2.17691 -0.00391 0.00000 -0.20809 -0.23598 1.94093 A20 1.70629 -0.00335 0.00000 -0.07893 -0.08003 1.62626 A21 1.40771 -0.00076 0.00000 0.04132 0.07137 1.47908 A22 1.93690 0.00214 0.00000 -0.09678 -0.13078 1.80612 A23 1.28906 0.01209 0.00000 0.26798 0.30356 1.59262 A24 3.04941 -0.01547 0.00000 -0.17963 -0.17289 2.87652 A25 1.92362 -0.00285 0.00000 0.01584 0.01703 1.94064 A26 1.76024 0.00639 0.00000 -0.02849 -0.02988 1.73036 A27 2.06287 -0.00204 0.00000 0.04300 0.04135 2.10422 A28 1.92542 -0.00104 0.00000 -0.03262 -0.03185 1.89358 A29 1.79509 0.00200 0.00000 0.00772 0.00647 1.80156 A30 1.99903 -0.00287 0.00000 -0.00905 -0.00837 1.99066 A31 1.79217 0.00351 0.00000 0.02291 0.02376 1.81593 A32 1.87500 -0.00096 0.00000 -0.06721 -0.06933 1.80567 A33 1.93522 -0.00021 0.00000 0.00885 0.01000 1.94522 A34 1.84865 -0.00151 0.00000 -0.00538 -0.00540 1.84325 A35 1.91631 0.00026 0.00000 0.01069 0.01000 1.92631 A36 2.07395 -0.00053 0.00000 0.02898 0.02887 2.10282 D1 -0.07830 0.00063 0.00000 -0.01610 -0.01475 -0.09305 D2 2.93898 0.00131 0.00000 -0.02192 -0.01835 2.92063 D3 2.94235 0.00101 0.00000 -0.05726 -0.05591 2.88644 D4 -0.32355 0.00168 0.00000 -0.06307 -0.05952 -0.38307 D5 0.05349 -0.00067 0.00000 0.00483 0.00383 0.05732 D6 -3.09713 -0.00018 0.00000 0.01271 0.01261 -3.08453 D7 -2.96153 -0.00001 0.00000 0.04471 0.04228 -2.91925 D8 0.17102 0.00048 0.00000 0.05259 0.05106 0.22209 D9 2.57135 -0.00401 0.00000 -0.23019 -0.19867 2.37268 D10 0.43711 -0.00153 0.00000 0.09726 0.08928 0.52639 D11 -2.61554 0.01355 0.00000 0.27492 0.26365 -2.35190 D12 -0.69562 -0.00456 0.00000 -0.27836 -0.24836 -0.94398 D13 -2.82986 -0.00208 0.00000 0.04909 0.03959 -2.79028 D14 0.40067 0.01299 0.00000 0.22676 0.21395 0.61463 D15 0.04162 -0.00015 0.00000 0.01568 0.01523 0.05685 D16 -3.12032 0.00023 0.00000 0.02012 0.02059 -3.09973 D17 -2.96297 -0.00088 0.00000 0.02238 0.01939 -2.94358 D18 0.15827 -0.00050 0.00000 0.02682 0.02475 0.18302 D19 -2.01859 -0.00090 0.00000 0.01806 0.01734 -2.00125 D20 0.01604 0.00002 0.00000 -0.02721 -0.02735 -0.01131 D21 2.20868 0.00014 0.00000 -0.03495 -0.03717 2.17151 D22 0.99293 0.00006 0.00000 0.01530 0.01706 1.00998 D23 3.02755 0.00099 0.00000 -0.02996 -0.02763 2.99992 D24 -1.06299 0.00110 0.00000 -0.03770 -0.03745 -1.10045 D25 0.02031 -0.00011 0.00000 0.00071 0.00063 0.02094 D26 -3.14033 0.00014 0.00000 0.00272 0.00311 -3.13722 D27 -3.10085 -0.00049 0.00000 -0.00362 -0.00465 -3.10550 D28 0.02169 -0.00023 0.00000 -0.00161 -0.00217 0.01953 D29 -0.04518 0.00014 0.00000 -0.01169 -0.01106 -0.05623 D30 3.10669 0.00003 0.00000 -0.01001 -0.00986 3.09683 D31 3.11552 -0.00012 0.00000 -0.01377 -0.01360 3.10191 D32 -0.01581 -0.00022 0.00000 -0.01209 -0.01241 -0.02821 D33 0.00754 0.00021 0.00000 0.00765 0.00759 0.01513 D34 -3.12529 -0.00025 0.00000 0.00015 -0.00092 -3.12621 D35 3.13891 0.00031 0.00000 0.00593 0.00635 -3.13792 D36 0.00608 -0.00015 0.00000 -0.00157 -0.00216 0.00392 D37 -0.36357 -0.00006 0.00000 -0.08697 -0.07829 -0.44186 D38 1.58123 -0.00058 0.00000 -0.10772 -0.09997 1.48127 D39 -2.40944 -0.00219 0.00000 -0.11584 -0.10822 -2.51766 D40 -2.66591 0.00562 0.00000 0.26281 0.25710 -2.40881 D41 -0.72111 0.00509 0.00000 0.24207 0.23542 -0.48569 D42 1.57140 0.00349 0.00000 0.23395 0.22717 1.79857 D43 0.89675 0.00486 0.00000 0.08696 0.08603 0.98278 D44 2.84155 0.00434 0.00000 0.06621 0.06436 2.90591 D45 -1.14912 0.00273 0.00000 0.05810 0.05611 -1.09302 D46 0.22661 0.00205 0.00000 0.07533 0.07077 0.29739 D47 -1.73773 0.00224 0.00000 0.14207 0.13967 -1.59806 D48 2.28589 0.00378 0.00000 0.10238 0.10017 2.38606 D49 2.25991 0.00164 0.00000 0.06584 0.06375 2.32366 D50 0.29556 0.00183 0.00000 0.13258 0.13265 0.42821 D51 -1.96400 0.00337 0.00000 0.09289 0.09315 -1.87086 D52 -2.00827 0.00167 0.00000 0.04769 0.04575 -1.96252 D53 2.31057 0.00185 0.00000 0.11442 0.11465 2.42522 D54 0.05101 0.00340 0.00000 0.07474 0.07515 0.12615 Item Value Threshold Converged? Maximum Force 0.033266 0.000450 NO RMS Force 0.004976 0.000300 NO Maximum Displacement 0.586936 0.001800 NO RMS Displacement 0.089740 0.001200 NO Predicted change in Energy=-1.881695D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025647 -0.092085 -0.106793 2 6 0 1.457892 -0.009953 -0.166779 3 6 0 2.137209 1.214090 -0.114709 4 6 0 1.432406 2.405251 0.067154 5 6 0 0.045355 2.365577 0.222265 6 6 0 -0.644671 1.152812 0.129532 7 6 0 -0.699101 -1.349039 -0.483327 8 6 0 2.127386 -1.323017 -0.113660 9 1 0 3.222470 1.225153 -0.203517 10 1 0 1.962513 3.358666 0.103457 11 1 0 -0.506035 3.288831 0.406612 12 1 0 -1.724642 1.170218 0.242193 13 1 0 -1.520776 -1.589936 0.264861 14 1 0 2.721377 -1.427430 0.799156 15 16 0 0.649619 -2.397829 0.028210 16 8 0 0.423250 -2.567985 1.462036 17 8 0 0.780722 -3.551843 -0.836879 18 1 0 -1.402958 -0.642104 -1.067029 19 1 0 2.812338 -1.619380 -0.888111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435852 0.000000 3 C 2.482912 1.400880 0.000000 4 C 2.871570 2.426640 1.395953 0.000000 5 C 2.479672 2.791014 2.411500 1.396261 0.000000 6 C 1.433508 2.420866 2.793254 2.426260 1.398404 7 C 1.498990 2.558510 3.840595 4.352131 3.853628 8 C 2.435683 1.474850 2.537127 3.796798 4.248933 9 H 3.458924 2.154199 1.088945 2.161070 3.402340 10 H 3.962744 3.416908 2.162711 1.091482 2.162368 11 H 3.460761 3.881721 3.400451 2.157197 1.091060 12 H 2.186026 3.418857 3.878557 3.394539 2.135924 13 H 2.184744 3.399283 4.624661 4.972111 4.254488 14 H 3.141791 2.130415 2.855526 4.109345 4.677692 15 S 2.392493 2.528494 3.908876 4.866605 4.805500 16 O 2.957937 3.204224 4.441607 5.262809 5.100967 17 O 3.615673 3.667777 5.007565 6.060440 6.056271 18 H 1.807065 3.065049 4.109155 4.314166 3.578552 19 H 3.272421 2.223758 3.013719 4.360550 4.976848 6 7 8 9 10 6 C 0.000000 7 C 2.576397 0.000000 8 C 3.724671 2.850678 0.000000 9 H 3.882130 4.699307 2.774970 0.000000 10 H 3.415241 5.439760 4.689614 2.496718 0.000000 11 H 2.158372 4.726426 5.336173 4.304971 2.488073 12 H 1.085971 2.815097 4.602280 4.967454 4.289949 13 H 2.882454 1.137087 3.677447 5.535566 6.053760 14 H 4.293754 3.653844 1.094057 2.879696 4.895568 15 S 3.780543 1.783445 1.832797 4.449636 5.904794 16 O 4.093941 2.555374 2.633789 4.999760 6.272181 17 O 5.009938 2.677167 2.702631 5.402127 7.073613 18 H 2.286587 1.155802 3.719662 5.062300 5.357480 19 H 4.546598 3.545017 1.075529 2.954360 5.146489 11 12 13 14 15 11 H 0.000000 12 H 2.449604 0.000000 13 H 4.985194 2.767765 0.000000 14 H 5.728298 5.179292 4.278754 0.000000 15 S 5.815224 4.291138 2.327941 2.414169 0.000000 16 O 6.023270 4.480582 2.483756 2.649841 1.461524 17 O 7.070844 5.453357 3.218665 3.309968 1.448211 18 H 4.292824 2.258772 1.638963 4.594510 2.914651 19 H 6.064523 5.444597 4.483982 1.700585 2.474466 16 17 18 19 16 O 0.000000 17 O 2.526020 0.000000 18 H 3.666091 3.645272 0.000000 19 H 3.482927 2.804373 4.330797 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 0.540251 0.671565 -0.174426 2 6 0 0.658900 -0.759206 -0.152373 3 6 0 1.900975 -1.403219 -0.081945 4 6 0 3.075986 -0.659154 0.038062 5 6 0 3.002455 0.733162 0.112858 6 6 0 1.770733 1.385762 0.001024 7 6 0 -0.741008 1.341068 -0.570797 8 6 0 -0.635190 -1.457336 -0.037787 9 1 0 1.939051 -2.491195 -0.107629 10 1 0 4.043406 -1.162009 0.088729 11 1 0 3.913739 1.317516 0.248884 12 1 0 1.761626 2.470575 0.050335 13 1 0 -0.991547 2.198847 0.132348 14 1 0 -0.709658 -1.999246 0.909709 15 16 0 -1.745960 -0.001369 0.036337 16 8 0 -1.899430 0.304289 1.457278 17 8 0 -2.909598 -0.212012 -0.799660 18 1 0 -0.062003 2.027105 -1.206552 19 1 0 -0.925652 -2.193759 -0.765850 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4606044 0.7156418 0.6258301 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6075465219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.012255 -0.007591 -0.001226 Ang= 1.66 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) = -0.206593399230E-01 A.U. after 18 cycles NFock= 17 Conv=0.34D-08 -V/T= 0.9994 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 0.019058284 0.068026450 0.009113183 2 6 -0.012981836 0.004752681 0.001829264 3 6 -0.001933374 -0.004311542 0.000205260 4 6 0.001693472 -0.000828550 -0.000396987 5 6 -0.002314634 -0.004830703 -0.000444723 6 6 0.008537925 -0.015263673 -0.001612013 7 6 0.000229371 0.048547668 0.059501036 8 6 -0.031138359 -0.018671954 0.006008435 9 1 0.000359177 -0.000051356 0.000117358 10 1 -0.000357963 -0.001246014 -0.000080494 11 1 -0.000134964 -0.000867194 -0.000008638 12 1 -0.001653032 -0.001892365 -0.000100694 13 1 0.001521662 -0.002216277 -0.006335730 14 1 0.006900498 0.000365980 0.007739360 15 16 -0.000506708 -0.025856343 -0.024795935 16 8 0.002527905 -0.003121794 -0.011136640 17 8 0.003135741 0.007230185 0.007987154 18 1 0.002474699 -0.051541367 -0.034763274 19 1 0.004582135 0.001776167 -0.012825924 ------------------------------------------------------------------- Cartesian Forces: Max 0.068026450 RMS 0.018091797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034115834 RMS 0.007026380 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.45D-02 DEPred=-1.88D-02 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 8.89D-01 DXNew= 3.4419D+00 2.6668D+00 Trust test= 7.68D-01 RLast= 8.89D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01648 0.01723 0.01766 0.02083 0.02085 Eigenvalues --- 0.02131 0.02135 0.02187 0.02235 0.02240 Eigenvalues --- 0.04481 0.06057 0.06489 0.07594 0.08223 Eigenvalues --- 0.08926 0.09587 0.10486 0.11198 0.12457 Eigenvalues --- 0.13675 0.15945 0.15998 0.16000 0.16003 Eigenvalues --- 0.16311 0.20599 0.21997 0.22595 0.23590 Eigenvalues --- 0.24772 0.31029 0.32537 0.33656 0.33770 Eigenvalues --- 0.33828 0.34161 0.35413 0.35967 0.36840 Eigenvalues --- 0.37254 0.39719 0.40342 0.41764 0.44065 Eigenvalues --- 0.44332 0.46266 0.49785 0.56081 1.01158 Eigenvalues --- 1.10132 RFO step: Lambda=-1.20731355D-02 EMin= 1.64830632D-02 Quartic linear search produced a step of 0.09529. Iteration 1 RMS(Cart)= 0.03535819 RMS(Int)= 0.00422924 Iteration 2 RMS(Cart)= 0.00234941 RMS(Int)= 0.00115522 Iteration 3 RMS(Cart)= 0.00001763 RMS(Int)= 0.00115508 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00115508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71337 -0.01637 0.00294 0.00915 0.01225 2.72561 R2 2.70894 -0.02300 0.00467 0.01468 0.01935 2.72829 R3 2.83268 0.03412 -0.00055 0.06453 0.06356 2.89624 R4 2.64728 -0.00628 0.00012 -0.01068 -0.01053 2.63675 R5 2.78706 0.00662 0.00159 0.03600 0.03831 2.82537 R6 2.63797 -0.00169 -0.00048 0.00150 0.00102 2.63899 R7 2.05781 0.00035 0.00021 0.00427 0.00448 2.06229 R8 2.63855 0.00133 0.00018 0.00277 0.00292 2.64147 R9 2.06260 -0.00126 0.00071 0.00647 0.00718 2.06978 R10 2.64260 -0.00559 -0.00081 -0.00890 -0.00973 2.63287 R11 2.06180 -0.00067 0.00043 0.00461 0.00504 2.06684 R12 2.05219 0.00160 -0.00005 0.00267 0.00261 2.05480 R13 2.14878 -0.00480 0.00031 0.00495 0.00526 2.15404 R14 3.37022 0.00188 0.00738 0.01311 0.01985 3.39007 R15 2.18415 -0.01548 -0.00065 0.01021 0.00957 2.19372 R16 2.06747 0.01017 -0.00227 0.00500 0.00272 2.07019 R17 3.46348 -0.02008 0.00446 -0.01996 -0.01521 3.44827 R18 2.03246 0.01166 -0.00310 0.00457 0.00146 2.03392 R19 2.76188 -0.01095 0.00136 0.00714 0.00851 2.77039 R20 2.73672 -0.01025 0.00029 0.00234 0.00262 2.73934 A1 2.00826 0.01116 -0.00663 -0.03038 -0.03656 1.97170 A2 2.11735 -0.01336 0.00540 -0.00246 0.00171 2.11907 A3 2.14544 0.00227 0.00071 0.03382 0.03527 2.18070 A4 2.13191 -0.00224 0.00293 0.01668 0.01942 2.15133 A5 1.98272 0.00303 -0.00188 -0.01267 -0.01455 1.96817 A6 2.16091 -0.00049 -0.00107 -0.00085 -0.00203 2.15887 A7 2.10086 -0.00287 0.00092 0.00391 0.00480 2.10567 A8 2.08189 0.00137 -0.00099 -0.00475 -0.00575 2.07614 A9 2.10034 0.00151 0.00008 0.00095 0.00102 2.10136 A10 2.08494 -0.00129 -0.00110 -0.00749 -0.00867 2.07627 A11 2.09957 0.00034 0.00083 0.00416 0.00502 2.10459 A12 2.09855 0.00096 0.00027 0.00342 0.00372 2.10228 A13 2.10303 -0.00145 -0.00029 -0.00296 -0.00336 2.09967 A14 2.09066 0.00130 -0.00023 0.00146 0.00128 2.09194 A15 2.08944 0.00015 0.00052 0.00152 0.00210 2.09154 A16 2.13334 -0.00311 0.00404 0.02111 0.02506 2.15840 A17 2.08983 -0.00043 -0.00318 -0.02574 -0.02889 2.06094 A18 2.06001 0.00354 -0.00086 0.00464 0.00381 2.06382 A19 1.94093 0.00142 -0.02249 0.01245 -0.01252 1.92841 A20 1.62626 0.00546 -0.00763 0.00747 0.00163 1.62789 A21 1.47908 -0.00514 0.00680 -0.01197 0.00398 1.48306 A22 1.80612 0.00506 -0.01246 -0.00025 -0.01615 1.78998 A23 1.59262 0.01214 0.02893 0.12096 0.15201 1.74462 A24 2.87652 -0.01858 -0.01647 -0.12821 -0.14470 2.73182 A25 1.94064 -0.00299 0.00162 0.00125 0.00322 1.94387 A26 1.73036 0.00983 -0.00285 0.02241 0.02014 1.75050 A27 2.10422 -0.00626 0.00394 -0.01729 -0.01401 2.09021 A28 1.89358 0.00026 -0.00303 -0.00746 -0.01073 1.88284 A29 1.80156 0.00264 0.00062 0.01394 0.01450 1.81606 A30 1.99066 -0.00339 -0.00080 -0.01387 -0.01475 1.97591 A31 1.81593 -0.00354 0.00226 0.00358 0.00440 1.82033 A32 1.80567 0.00402 -0.00661 -0.01258 -0.01939 1.78628 A33 1.94522 0.00243 0.00095 0.01234 0.01411 1.95932 A34 1.84325 -0.00137 -0.00051 0.00460 0.00463 1.84788 A35 1.92631 0.00103 0.00095 0.00324 0.00418 1.93049 A36 2.10282 -0.00285 0.00275 -0.01024 -0.00767 2.09515 D1 -0.09305 0.00214 -0.00141 0.01064 0.00918 -0.08387 D2 2.92063 0.00456 -0.00175 0.03663 0.03524 2.95587 D3 2.88644 0.00292 -0.00533 0.02025 0.01512 2.90156 D4 -0.38307 0.00533 -0.00567 0.04624 0.04119 -0.34189 D5 0.05732 -0.00207 0.00036 -0.00965 -0.00932 0.04800 D6 -3.08453 -0.00079 0.00120 -0.00326 -0.00204 -3.08657 D7 -2.91925 -0.00126 0.00403 -0.01554 -0.01169 -2.93095 D8 0.22209 0.00002 0.00487 -0.00915 -0.00441 0.21767 D9 2.37268 0.00318 -0.01893 -0.03324 -0.04982 2.32286 D10 0.52639 -0.00483 0.00851 -0.03819 -0.03098 0.49540 D11 -2.35190 0.01413 0.02512 0.09117 0.11544 -2.23646 D12 -0.94398 0.00469 -0.02367 -0.02924 -0.05035 -0.99434 D13 -2.79028 -0.00333 0.00377 -0.03418 -0.03151 -2.82179 D14 0.61463 0.01563 0.02039 0.09518 0.11491 0.72954 D15 0.05685 -0.00132 0.00145 -0.00311 -0.00166 0.05519 D16 -3.09973 -0.00013 0.00196 0.00467 0.00673 -3.09300 D17 -2.94358 -0.00422 0.00185 -0.03113 -0.02990 -2.97348 D18 0.18302 -0.00303 0.00236 -0.02335 -0.02150 0.16152 D19 -2.00125 -0.00334 0.00165 -0.02214 -0.02069 -2.02193 D20 -0.01131 0.00079 -0.00261 -0.01900 -0.02155 -0.03287 D21 2.17151 0.00072 -0.00354 -0.02907 -0.03277 2.13873 D22 1.00998 -0.00102 0.00163 0.00581 0.00731 1.01729 D23 2.99992 0.00311 -0.00263 0.00895 0.00644 3.00636 D24 -1.10045 0.00304 -0.00357 -0.00112 -0.00478 -1.10523 D25 0.02094 -0.00080 0.00006 -0.00402 -0.00409 0.01685 D26 -3.13722 0.00035 0.00030 0.00241 0.00272 -3.13449 D27 -3.10550 -0.00200 -0.00044 -0.01183 -0.01255 -3.11805 D28 0.01953 -0.00085 -0.00021 -0.00541 -0.00574 0.01379 D29 -0.05623 0.00098 -0.00105 0.00549 0.00452 -0.05171 D30 3.09683 0.00083 -0.00094 0.00308 0.00224 3.09906 D31 3.10191 -0.00016 -0.00130 -0.00094 -0.00230 3.09962 D32 -0.02821 -0.00032 -0.00118 -0.00335 -0.00458 -0.03279 D33 0.01513 0.00080 0.00072 0.00125 0.00211 0.01724 D34 -3.12621 -0.00046 -0.00009 -0.00504 -0.00518 -3.13139 D35 -3.13792 0.00096 0.00060 0.00366 0.00439 -3.13353 D36 0.00392 -0.00029 -0.00021 -0.00262 -0.00290 0.00102 D37 -0.44186 0.00159 -0.00746 0.01936 0.01312 -0.42874 D38 1.48127 0.00029 -0.00953 0.02115 0.01278 1.49404 D39 -2.51766 0.00122 -0.01031 0.00721 -0.00179 -2.51945 D40 -2.40881 -0.00224 0.02450 0.00433 0.02819 -2.38063 D41 -0.48569 -0.00354 0.02243 0.00611 0.02784 -0.45785 D42 1.79857 -0.00261 0.02165 -0.00782 0.01327 1.81184 D43 0.98278 0.01113 0.00820 0.06338 0.07045 1.05323 D44 2.90591 0.00983 0.00613 0.06517 0.07010 2.97601 D45 -1.09302 0.01076 0.00535 0.05123 0.05553 -1.03748 D46 0.29739 0.00035 0.00674 0.00186 0.00751 0.30490 D47 -1.59806 -0.00223 0.01331 0.01267 0.02549 -1.57257 D48 2.38606 0.00171 0.00954 0.02005 0.02889 2.41495 D49 2.32366 0.00156 0.00607 0.01080 0.01639 2.34004 D50 0.42821 -0.00101 0.01264 0.02161 0.03437 0.46258 D51 -1.87086 0.00292 0.00888 0.02899 0.03776 -1.83309 D52 -1.96252 0.00306 0.00436 0.01532 0.01915 -1.94337 D53 2.42522 0.00048 0.01092 0.02613 0.03713 2.46235 D54 0.12615 0.00442 0.00716 0.03351 0.04053 0.16668 Item Value Threshold Converged? Maximum Force 0.034116 0.000450 NO RMS Force 0.007026 0.000300 NO Maximum Displacement 0.186454 0.001800 NO RMS Displacement 0.036157 0.001200 NO Predicted change in Energy=-7.182166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002512 -0.084017 -0.093179 2 6 0 1.440638 0.011697 -0.147528 3 6 0 2.129401 1.224084 -0.096517 4 6 0 1.441509 2.426750 0.078403 5 6 0 0.051467 2.396675 0.222400 6 6 0 -0.638934 1.190061 0.129716 7 6 0 -0.726157 -1.381474 -0.460033 8 6 0 2.110784 -1.324610 -0.123447 9 1 0 3.216749 1.218282 -0.189296 10 1 0 1.982564 3.378482 0.111664 11 1 0 -0.497805 3.325630 0.400100 12 1 0 -1.720820 1.206585 0.237373 13 1 0 -1.512614 -1.633277 0.325702 14 1 0 2.719500 -1.449822 0.778720 15 16 0 0.656261 -2.416251 0.026185 16 8 0 0.429321 -2.587087 1.464430 17 8 0 0.800054 -3.577946 -0.828873 18 1 0 -1.355736 -0.708215 -1.165696 19 1 0 2.771304 -1.605556 -0.925453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442332 0.000000 3 C 2.496957 1.395306 0.000000 4 C 2.898983 2.425598 1.396495 0.000000 5 C 2.501163 2.784738 2.407175 1.397805 0.000000 6 C 1.443748 2.406247 2.777773 2.420801 1.393256 7 C 1.532624 2.594916 3.882691 4.414891 3.917247 8 C 2.446385 1.495123 2.548904 3.815937 4.267125 9 H 3.469372 2.147595 1.091314 2.164147 3.402516 10 H 3.993928 3.419957 2.169408 1.095281 2.169181 11 H 3.481283 3.878094 3.400785 2.161577 1.093725 12 H 2.178254 3.401576 3.864711 3.393287 2.134839 13 H 2.207097 3.413442 4.648339 5.027109 4.324064 14 H 3.163488 2.151618 2.874722 4.141438 4.714174 15 S 2.425067 2.557412 3.929025 4.906526 4.854743 16 O 2.978871 3.221001 4.455542 5.299449 5.150077 17 O 3.658532 3.709463 5.036169 6.106635 6.112418 18 H 1.839770 3.061804 4.125907 4.381823 3.680676 19 H 3.267104 2.234132 3.017621 4.362977 4.973222 6 7 8 9 10 6 C 0.000000 7 C 2.639735 0.000000 8 C 3.734784 2.857405 0.000000 9 H 3.868961 4.730596 2.773769 0.000000 10 H 3.414933 5.506468 4.710710 2.506044 0.000000 11 H 2.157240 4.790491 5.357571 4.311173 2.497642 12 H 1.087354 2.858982 4.606336 4.955983 4.295112 13 H 2.961919 1.139868 3.664154 5.546484 6.113903 14 H 4.320795 3.662204 1.095499 2.881508 4.929560 15 S 3.833240 1.793949 1.824748 4.451108 5.945193 16 O 4.146019 2.547978 2.634866 4.998540 6.311145 17 O 5.071830 2.699973 2.700586 5.408630 7.118626 18 H 2.407353 1.160864 3.671919 5.056913 5.429272 19 H 4.534156 3.535401 1.076304 2.952018 5.151539 11 12 13 14 15 11 H 0.000000 12 H 2.452060 0.000000 13 H 5.062227 2.848854 0.000000 14 H 5.770559 5.202499 4.260243 0.000000 15 S 5.868635 4.338209 2.325248 2.399427 0.000000 16 O 6.078864 4.529980 2.444906 2.647355 1.466026 17 O 7.131211 5.512116 3.234689 3.285961 1.449599 18 H 4.411312 2.401739 1.761993 4.575837 2.895876 19 H 6.063065 5.425816 4.462971 1.712058 2.456877 16 17 18 19 16 O 0.000000 17 O 2.525566 0.000000 18 H 3.692444 3.605028 0.000000 19 H 3.487094 2.790246 4.230294 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 0.549791 0.693965 -0.167433 2 6 0 0.680651 -0.742162 -0.140300 3 6 0 1.910635 -1.397384 -0.071731 4 6 0 3.098428 -0.671705 0.041118 5 6 0 3.035895 0.723237 0.105047 6 6 0 1.810937 1.377805 -0.005318 7 6 0 -0.771549 1.368571 -0.552016 8 6 0 -0.637815 -1.441760 -0.053096 9 1 0 1.930572 -2.488113 -0.101378 10 1 0 4.063870 -1.186823 0.088197 11 1 0 3.953630 1.304140 0.233688 12 1 0 1.802106 2.464208 0.039299 13 1 0 -1.029742 2.193159 0.191414 14 1 0 -0.732484 -1.999740 0.884887 15 16 0 -1.762952 -0.007707 0.032135 16 8 0 -1.915171 0.298429 1.457738 17 8 0 -2.934915 -0.228992 -0.791802 18 1 0 -0.126297 1.972017 -1.305082 19 1 0 -0.915564 -2.154440 -0.810310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4683365 0.7026926 0.6160181 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4757974359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000663 -0.000331 -0.000016 Ang= -0.08 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) = -0.308446440843E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9991 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 0.017031272 0.062858549 0.007316675 2 6 -0.017489999 -0.017116992 0.000667121 3 6 0.001044487 -0.001092344 -0.000049586 4 6 0.001363075 -0.000511688 -0.000596206 5 6 0.000999946 -0.002156832 -0.000408505 6 6 0.001502535 -0.032384203 -0.003343768 7 6 0.012224561 0.066209540 0.053238547 8 6 -0.033671224 -0.008778000 0.006025378 9 1 -0.000445154 0.000414393 0.000595653 10 1 -0.001407612 -0.003301381 0.000038590 11 1 0.000545151 -0.002025101 -0.000329205 12 1 -0.001719353 -0.001086009 -0.000196441 13 1 0.001766041 0.001329297 -0.012734845 14 1 0.006821576 0.001751852 0.006244819 15 16 -0.007010311 -0.020117608 -0.017259570 16 8 0.004425218 -0.003091558 -0.013862895 17 8 0.002586107 0.009361576 0.006754638 18 1 0.006438053 -0.053229628 -0.020233569 19 1 0.004995630 0.002966136 -0.011866830 ------------------------------------------------------------------- Cartesian Forces: Max 0.066209540 RMS 0.018463466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035133890 RMS 0.007539368 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.02D-02 DEPred=-7.18D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 4.4849D+00 1.0479D+00 Trust test= 1.42D+00 RLast= 3.49D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01103 0.01649 0.01761 0.02084 0.02107 Eigenvalues --- 0.02132 0.02138 0.02185 0.02212 0.02239 Eigenvalues --- 0.04506 0.04820 0.06202 0.07618 0.08185 Eigenvalues --- 0.08785 0.09305 0.10097 0.11151 0.12437 Eigenvalues --- 0.13571 0.15987 0.15999 0.16003 0.16014 Eigenvalues --- 0.16625 0.21916 0.22000 0.22758 0.23683 Eigenvalues --- 0.25497 0.31121 0.33538 0.33656 0.33775 Eigenvalues --- 0.33828 0.34324 0.35903 0.36622 0.37252 Eigenvalues --- 0.38605 0.39827 0.39990 0.42752 0.44128 Eigenvalues --- 0.46250 0.47646 0.49960 0.54924 0.86081 Eigenvalues --- 1.07811 RFO step: Lambda=-2.65216869D-02 EMin= 1.10276708D-02 Quartic linear search produced a step of 1.31378. Iteration 1 RMS(Cart)= 0.06181406 RMS(Int)= 0.03317207 Iteration 2 RMS(Cart)= 0.03026021 RMS(Int)= 0.00969268 Iteration 3 RMS(Cart)= 0.00269076 RMS(Int)= 0.00913120 Iteration 4 RMS(Cart)= 0.00005239 RMS(Int)= 0.00913107 Iteration 5 RMS(Cart)= 0.00000155 RMS(Int)= 0.00913107 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00913107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72561 -0.02235 0.01609 -0.02274 -0.00821 2.71740 R2 2.72829 -0.03513 0.02542 -0.02820 -0.00361 2.72468 R3 2.89624 0.00594 0.08350 -0.01490 0.06351 2.95975 R4 2.63675 -0.00367 -0.01384 -0.01040 -0.02421 2.61254 R5 2.82537 -0.00690 0.05033 0.00639 0.06377 2.88914 R6 2.63899 -0.00259 0.00134 -0.00117 0.00102 2.64001 R7 2.06229 -0.00050 0.00588 0.00114 0.00703 2.06931 R8 2.64147 0.00076 0.00383 0.00231 0.00697 2.64844 R9 2.06978 -0.00356 0.00943 -0.00430 0.00513 2.07491 R10 2.63287 -0.00281 -0.01278 -0.00574 -0.01858 2.61430 R11 2.06684 -0.00205 0.00662 -0.00180 0.00482 2.07166 R12 2.05480 0.00167 0.00343 0.00585 0.00928 2.06408 R13 2.15404 -0.01029 0.00690 -0.01192 -0.00502 2.14902 R14 3.39007 -0.00490 0.02608 0.00868 0.02792 3.41799 R15 2.19372 -0.02206 0.01257 -0.01838 -0.00581 2.18790 R16 2.07019 0.00873 0.00358 0.01266 0.01624 2.08643 R17 3.44827 -0.02081 -0.01998 -0.02706 -0.04112 3.40716 R18 2.03392 0.01113 0.00192 0.01725 0.01917 2.05309 R19 2.77039 -0.01392 0.01118 -0.01171 -0.00053 2.76985 R20 2.73934 -0.01123 0.00344 -0.01018 -0.00674 2.73261 A1 1.97170 0.01959 -0.04803 0.02113 -0.02317 1.94853 A2 2.11907 -0.01225 0.00225 -0.02192 -0.02960 2.08946 A3 2.18070 -0.00742 0.04633 -0.00156 0.05136 2.23207 A4 2.15133 -0.00575 0.02551 -0.00283 0.02073 2.17206 A5 1.96817 0.00751 -0.01911 0.00789 -0.01238 1.95578 A6 2.15887 -0.00148 -0.00267 -0.00218 -0.00415 2.15473 A7 2.10567 -0.00473 0.00631 -0.00761 -0.00166 2.10400 A8 2.07614 0.00283 -0.00755 0.00511 -0.00236 2.07378 A9 2.10136 0.00191 0.00135 0.00255 0.00398 2.10534 A10 2.07627 -0.00038 -0.01139 0.00269 -0.00821 2.06807 A11 2.10459 -0.00020 0.00660 -0.00184 0.00444 2.10903 A12 2.10228 0.00060 0.00489 -0.00078 0.00379 2.10606 A13 2.09967 -0.00105 -0.00442 -0.00062 -0.00543 2.09423 A14 2.09194 0.00110 0.00169 0.00080 0.00267 2.09462 A15 2.09154 -0.00005 0.00276 -0.00016 0.00279 2.09433 A16 2.15840 -0.00746 0.03293 -0.01147 0.01934 2.17774 A17 2.06094 0.00255 -0.03796 -0.00609 -0.04307 2.01787 A18 2.06382 0.00491 0.00500 0.01751 0.02349 2.08731 A19 1.92841 0.00040 -0.01645 0.01906 0.00309 1.93150 A20 1.62789 0.00765 0.00214 0.03024 0.04991 1.67779 A21 1.48306 -0.00235 0.00523 0.03665 0.11430 1.59737 A22 1.78998 0.00600 -0.02121 0.04981 0.01764 1.80761 A23 1.74462 0.00846 0.19970 0.08949 0.26306 2.00768 A24 2.73182 -0.01713 -0.19011 -0.17139 -0.37813 2.35368 A25 1.94387 -0.00167 0.00423 -0.00167 0.00421 1.94808 A26 1.75050 0.00479 0.02646 0.01465 0.04838 1.79888 A27 2.09021 -0.00581 -0.01840 -0.03336 -0.05727 2.03294 A28 1.88284 0.00151 -0.01410 0.00755 -0.00943 1.87342 A29 1.81606 0.00141 0.01905 0.01125 0.03127 1.84733 A30 1.97591 0.00027 -0.01937 0.00443 -0.01627 1.95964 A31 1.82033 -0.00682 0.00578 -0.02812 -0.03622 1.78411 A32 1.78628 0.00565 -0.02547 0.01026 -0.01574 1.77055 A33 1.95932 0.00266 0.01853 0.01639 0.04288 2.00220 A34 1.84788 -0.00203 0.00608 0.00241 0.01533 1.86321 A35 1.93049 0.00241 0.00549 0.00708 0.01218 1.94267 A36 2.09515 -0.00271 -0.01008 -0.01161 -0.02353 2.07161 D1 -0.08387 0.00253 0.01206 0.01685 0.02653 -0.05734 D2 2.95587 0.00555 0.04630 0.04725 0.09168 3.04756 D3 2.90156 0.00149 0.01987 0.00148 0.02274 2.92430 D4 -0.34189 0.00451 0.05411 0.03188 0.08790 -0.25399 D5 0.04800 -0.00250 -0.01225 -0.01733 -0.02790 0.02010 D6 -3.08657 -0.00116 -0.00269 -0.00823 -0.01012 -3.09669 D7 -2.93095 -0.00104 -0.01536 0.00071 -0.01436 -2.94531 D8 0.21767 0.00030 -0.00580 0.00981 0.00341 0.22108 D9 2.32286 0.00588 -0.06545 0.05448 -0.01867 2.30419 D10 0.49540 -0.00373 -0.04070 -0.01440 -0.05906 0.43634 D11 -2.23646 0.01404 0.15166 0.16281 0.30896 -1.92750 D12 -0.99434 0.00710 -0.06615 0.03894 -0.03178 -1.02611 D13 -2.82179 -0.00251 -0.04140 -0.02994 -0.07217 -2.89396 D14 0.72954 0.01527 0.15097 0.14727 0.29586 1.02539 D15 0.05519 -0.00159 -0.00219 -0.00612 -0.00712 0.04807 D16 -3.09300 -0.00033 0.00885 0.00175 0.01120 -3.08180 D17 -2.97348 -0.00541 -0.03928 -0.04039 -0.07927 -3.05275 D18 0.16152 -0.00415 -0.02825 -0.03252 -0.06095 0.10057 D19 -2.02193 -0.00424 -0.02718 -0.03968 -0.06826 -2.09019 D20 -0.03287 -0.00071 -0.02832 -0.02425 -0.05190 -0.08477 D21 2.13873 0.00001 -0.04306 -0.02692 -0.06982 2.06891 D22 1.01729 -0.00149 0.00960 -0.00917 -0.00217 1.01513 D23 3.00636 0.00204 0.00847 0.00626 0.01419 3.02055 D24 -1.10523 0.00276 -0.00628 0.00359 -0.00373 -1.10895 D25 0.01685 -0.00118 -0.00537 -0.00768 -0.01321 0.00364 D26 -3.13449 0.00025 0.00358 0.00089 0.00408 -3.13041 D27 -3.11805 -0.00246 -0.01649 -0.01567 -0.03184 3.13330 D28 0.01379 -0.00103 -0.00754 -0.00710 -0.01455 -0.00076 D29 -0.05171 0.00125 0.00594 0.00752 0.01291 -0.03880 D30 3.09906 0.00118 0.00294 0.00548 0.00818 3.10724 D31 3.09962 -0.00018 -0.00302 -0.00104 -0.00436 3.09526 D32 -0.03279 -0.00024 -0.00602 -0.00307 -0.00909 -0.04188 D33 0.01724 0.00107 0.00277 0.00608 0.00897 0.02621 D34 -3.13139 -0.00028 -0.00680 -0.00313 -0.00970 -3.14109 D35 -3.13353 0.00114 0.00577 0.00812 0.01371 -3.11983 D36 0.00102 -0.00021 -0.00381 -0.00109 -0.00497 -0.00395 D37 -0.42874 0.00055 0.01724 -0.00409 0.01824 -0.41050 D38 1.49404 -0.00188 0.01679 -0.00706 0.01827 1.51232 D39 -2.51945 0.00047 -0.00235 -0.00389 0.00413 -2.51531 D40 -2.38063 -0.00278 0.03703 -0.03929 -0.00246 -2.38309 D41 -0.45785 -0.00521 0.03658 -0.04226 -0.00243 -0.46028 D42 1.81184 -0.00287 0.01744 -0.03909 -0.01657 1.79528 D43 1.05323 0.01483 0.09255 0.18312 0.25214 1.30537 D44 2.97601 0.01239 0.09210 0.18014 0.25217 -3.05500 D45 -1.03748 0.01474 0.07296 0.18332 0.23803 -0.79945 D46 0.30490 -0.00018 0.00987 0.01182 0.01517 0.32007 D47 -1.57257 -0.00308 0.03349 0.01034 0.04092 -1.53164 D48 2.41495 0.00022 0.03796 0.01839 0.05078 2.46573 D49 2.34004 0.00068 0.02153 0.01933 0.03860 2.37865 D50 0.46258 -0.00222 0.04515 0.01786 0.06436 0.52693 D51 -1.83309 0.00107 0.04961 0.02590 0.07421 -1.75888 D52 -1.94337 0.00348 0.02515 0.04016 0.06190 -1.88147 D53 2.46235 0.00058 0.04878 0.03869 0.08765 2.55000 D54 0.16668 0.00387 0.05324 0.04673 0.09750 0.26418 Item Value Threshold Converged? Maximum Force 0.035134 0.000450 NO RMS Force 0.007539 0.000300 NO Maximum Displacement 0.457177 0.001800 NO RMS Displacement 0.086067 0.001200 NO Predicted change in Energy=-2.194554D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033792 -0.035061 -0.039189 2 6 0 1.400611 0.051692 -0.091857 3 6 0 2.114506 1.234945 -0.052406 4 6 0 1.455544 2.457035 0.102421 5 6 0 0.059057 2.453305 0.220728 6 6 0 -0.638868 1.261782 0.136816 7 6 0 -0.742890 -1.388693 -0.382617 8 6 0 2.057665 -1.327740 -0.145602 9 1 0 3.204011 1.197794 -0.155819 10 1 0 2.016908 3.400437 0.123900 11 1 0 -0.480655 3.394875 0.375565 12 1 0 -1.727189 1.266438 0.229447 13 1 0 -1.517756 -1.647857 0.408374 14 1 0 2.725905 -1.493876 0.717460 15 16 0 0.659765 -2.452376 0.032859 16 8 0 0.458189 -2.650996 1.471025 17 8 0 0.809005 -3.614684 -0.814361 18 1 0 -1.172605 -0.950143 -1.364195 19 1 0 2.652590 -1.546882 -1.027881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437988 0.000000 3 C 2.495651 1.382494 0.000000 4 C 2.906668 2.413802 1.397035 0.000000 5 C 2.503626 2.768614 2.404969 1.401495 0.000000 6 C 1.441838 2.382453 2.759998 2.411716 1.383426 7 C 1.566232 2.598816 3.893228 4.456232 3.970906 8 C 2.461003 1.528869 2.565009 3.840389 4.292428 9 H 3.466540 2.137731 1.095032 2.170141 3.407173 10 H 4.004325 3.411813 2.174848 1.097997 2.177066 11 H 3.483701 3.864520 3.403428 2.168644 1.096274 12 H 2.152594 3.370753 3.852149 3.400507 2.144622 13 H 2.236867 3.414025 4.660064 5.077821 4.397850 14 H 3.211944 2.190931 2.900511 4.195448 4.789473 15 S 2.515874 2.614338 3.964829 4.973974 4.945892 16 O 3.060377 3.261178 4.490519 5.381429 5.270335 17 O 3.758311 3.783428 5.079745 6.174486 6.201155 18 H 1.972286 3.040388 4.159387 4.546097 3.951257 19 H 3.237246 2.235852 2.996606 4.329187 4.928178 6 7 8 9 10 6 C 0.000000 7 C 2.702896 0.000000 8 C 3.749223 2.811227 0.000000 9 H 3.854535 4.724339 2.773543 0.000000 10 H 3.409862 5.550569 4.736027 2.517755 0.000000 11 H 2.152236 4.850375 5.386815 4.322765 2.510217 12 H 1.092267 2.897101 4.603862 4.946704 4.310842 13 H 3.051587 1.137212 3.632217 5.541762 6.169283 14 H 4.387765 3.640573 1.104092 2.869894 4.980892 15 S 3.936015 1.808724 1.802991 4.453373 6.008789 16 O 4.277087 2.544010 2.631124 4.999935 6.392510 17 O 5.175036 2.747693 2.690075 5.415688 7.179923 18 H 2.725898 1.157789 3.473067 5.022805 5.595978 19 H 4.480938 3.459866 1.086451 2.932201 5.119244 11 12 13 14 15 11 H 0.000000 12 H 2.470919 0.000000 13 H 5.148378 2.927284 0.000000 14 H 5.856518 5.261895 4.257688 0.000000 15 S 5.967273 4.423322 2.351566 2.378305 0.000000 16 O 6.215626 4.654426 2.457616 2.655056 1.465744 17 O 7.225861 5.598855 3.282882 3.243271 1.446035 18 H 4.731252 2.785766 1.935958 4.452787 2.750644 19 H 6.017296 5.355195 4.411895 1.747683 2.432373 16 17 18 19 16 O 0.000000 17 O 2.504947 0.000000 18 H 3.686578 3.365840 0.000000 19 H 3.504140 2.778525 3.886042 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 0.600717 0.727164 -0.134659 2 6 0 0.718288 -0.705654 -0.102709 3 6 0 1.917579 -1.390789 -0.042887 4 6 0 3.127312 -0.698090 0.048886 5 6 0 3.094731 0.702607 0.083148 6 6 0 1.886740 1.368942 -0.019932 7 6 0 -0.774146 1.385546 -0.494338 8 6 0 -0.646982 -1.393650 -0.090731 9 1 0 1.902758 -2.485093 -0.079948 10 1 0 4.083152 -1.237143 0.086157 11 1 0 4.026698 1.270396 0.187410 12 1 0 1.868917 2.460730 0.007056 13 1 0 -1.036410 2.201192 0.253453 14 1 0 -0.783009 -2.011834 0.813904 15 16 0 -1.798988 -0.011504 0.024729 16 8 0 -1.976606 0.272431 1.451697 17 8 0 -2.972480 -0.236132 -0.789811 18 1 0 -0.362621 1.764265 -1.508090 19 1 0 -0.868429 -2.045312 -0.931369 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5119959 0.6804136 0.6004481 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 340.1111546993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001960 0.000655 0.001316 Ang= -0.28 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) = -0.588784319817E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9983 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 0.009213874 0.039746803 -0.002188443 2 6 -0.016304658 -0.049718224 -0.002418974 3 6 0.008853144 0.007197527 -0.000138590 4 6 -0.000694824 0.001236117 -0.000917377 5 6 0.007828674 0.005688038 0.000472893 6 6 -0.014186907 -0.048546327 -0.001909854 7 6 0.030678734 0.065269324 0.023507094 8 6 -0.026923475 0.005964117 0.005950180 9 1 -0.001720675 0.001344678 0.001477987 10 1 -0.002453733 -0.004864973 0.000436105 11 1 0.001434664 -0.002908910 -0.000767516 12 1 -0.000608374 0.001711406 -0.000682547 13 1 0.001350662 0.006048920 -0.019662596 14 1 0.004788145 0.004144979 0.000952869 15 16 -0.015405744 -0.001923414 0.001994634 16 8 0.005643639 -0.003493956 -0.011994836 17 8 0.000600777 0.008428607 -0.000557837 18 1 0.004206940 -0.039547507 0.012672058 19 1 0.003699136 0.004222794 -0.006225251 ------------------------------------------------------------------- Cartesian Forces: Max 0.065269324 RMS 0.017058383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038029539 RMS 0.008756546 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.80D-02 DEPred=-2.19D-02 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 8.47D-01 DXNew= 4.4849D+00 2.5407D+00 Trust test= 1.28D+00 RLast= 8.47D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01286 0.01680 0.01743 0.02084 0.02122 Eigenvalues --- 0.02133 0.02182 0.02191 0.02229 0.02240 Eigenvalues --- 0.03076 0.04575 0.06238 0.07754 0.08285 Eigenvalues --- 0.08947 0.09659 0.10316 0.11294 0.12533 Eigenvalues --- 0.13205 0.15980 0.15997 0.16000 0.16010 Eigenvalues --- 0.16511 0.21889 0.21999 0.22939 0.23881 Eigenvalues --- 0.25393 0.30777 0.33554 0.33656 0.33778 Eigenvalues --- 0.33816 0.34335 0.36010 0.36647 0.37251 Eigenvalues --- 0.38259 0.39564 0.39894 0.42529 0.44144 Eigenvalues --- 0.46243 0.48848 0.52748 0.55568 0.81302 Eigenvalues --- 1.08341 RFO step: Lambda=-2.20930157D-02 EMin= 1.28612079D-02 Quartic linear search produced a step of 0.45851. Iteration 1 RMS(Cart)= 0.06568511 RMS(Int)= 0.01529014 Iteration 2 RMS(Cart)= 0.01270151 RMS(Int)= 0.00907826 Iteration 3 RMS(Cart)= 0.00051238 RMS(Int)= 0.00906633 Iteration 4 RMS(Cart)= 0.00001994 RMS(Int)= 0.00906632 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00906632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71740 -0.01974 -0.00376 -0.02728 -0.03230 2.68510 R2 2.72468 -0.03803 -0.00166 -0.04960 -0.05166 2.67302 R3 2.95975 -0.03089 0.02912 -0.01730 0.00990 2.96965 R4 2.61254 0.00696 -0.01110 0.00586 -0.00523 2.60731 R5 2.88914 -0.02423 0.02924 -0.01291 0.01926 2.90840 R6 2.64001 -0.00138 0.00047 0.00332 0.00420 2.64421 R7 2.06931 -0.00190 0.00322 -0.00259 0.00063 2.06994 R8 2.64844 -0.00033 0.00320 0.00048 0.00406 2.65250 R9 2.07491 -0.00543 0.00235 -0.00922 -0.00687 2.06804 R10 2.61430 0.00642 -0.00852 0.01007 0.00150 2.61580 R11 2.07166 -0.00331 0.00221 -0.00543 -0.00322 2.06843 R12 2.06408 0.00056 0.00426 0.00323 0.00748 2.07157 R13 2.14902 -0.01598 -0.00230 -0.02483 -0.02713 2.12189 R14 3.41799 -0.01406 0.01280 -0.02826 -0.01963 3.39836 R15 2.18790 -0.02728 -0.00266 -0.04068 -0.04335 2.14455 R16 2.08643 0.00302 0.00745 0.01785 0.02529 2.11173 R17 3.40716 -0.01538 -0.01885 -0.03951 -0.05424 3.35292 R18 2.05309 0.00623 0.00879 0.02716 0.03595 2.08904 R19 2.76985 -0.01207 -0.00024 -0.01799 -0.01823 2.75162 R20 2.73261 -0.00639 -0.00309 -0.00692 -0.01001 2.72260 A1 1.94853 0.02569 -0.01062 0.06168 0.05329 2.00182 A2 2.08946 -0.00976 -0.01357 -0.05408 -0.07171 2.01775 A3 2.23207 -0.01604 0.02355 -0.00531 0.02036 2.25242 A4 2.17206 -0.01002 0.00950 -0.02603 -0.01734 2.15472 A5 1.95578 0.01159 -0.00568 0.02367 0.01618 1.97197 A6 2.15473 -0.00146 -0.00190 0.00280 0.00176 2.15648 A7 2.10400 -0.00589 -0.00076 -0.01299 -0.01413 2.08987 A8 2.07378 0.00440 -0.00108 0.01356 0.01261 2.08639 A9 2.10534 0.00148 0.00182 -0.00056 0.00144 2.10678 A10 2.06807 0.00175 -0.00376 0.01278 0.00903 2.07709 A11 2.10903 -0.00120 0.00203 -0.00758 -0.00559 2.10344 A12 2.10606 -0.00055 0.00174 -0.00519 -0.00350 2.10257 A13 2.09423 0.00060 -0.00249 0.00427 0.00139 2.09562 A14 2.09462 -0.00010 0.00123 -0.00154 -0.00012 2.09450 A15 2.09433 -0.00050 0.00128 -0.00273 -0.00126 2.09306 A16 2.17774 -0.01200 0.00887 -0.03915 -0.03146 2.14629 A17 2.01787 0.00767 -0.01975 0.02670 0.00751 2.02538 A18 2.08731 0.00431 0.01077 0.01246 0.02379 2.11110 A19 1.93150 -0.00134 0.00141 0.06873 0.06119 1.99269 A20 1.67779 0.00949 0.02288 0.05917 0.09098 1.76877 A21 1.59737 0.00597 0.05241 0.03717 0.14229 1.73966 A22 1.80761 0.00522 0.00809 0.07063 0.05848 1.86609 A23 2.00768 -0.00111 0.12062 -0.06425 0.01155 2.01924 A24 2.35368 -0.01282 -0.17338 -0.09369 -0.29144 2.06225 A25 1.94808 0.00070 0.00193 -0.00931 -0.00684 1.94124 A26 1.79888 -0.00304 0.02218 0.01925 0.04558 1.84445 A27 2.03294 -0.00452 -0.02626 -0.04587 -0.07651 1.95643 A28 1.87342 0.00362 -0.00432 0.02386 0.01705 1.89047 A29 1.84733 -0.00098 0.01434 0.00019 0.01405 1.86138 A30 1.95964 0.00504 -0.00746 0.01748 0.01068 1.97032 A31 1.78411 -0.00810 -0.01661 -0.03584 -0.05976 1.72435 A32 1.77055 0.00706 -0.00722 0.04584 0.03745 1.80800 A33 2.00220 0.00021 0.01966 -0.00246 0.02254 2.02475 A34 1.86321 -0.00165 0.00703 0.00551 0.01991 1.88312 A35 1.94267 0.00299 0.00559 0.00294 0.00605 1.94872 A36 2.07161 -0.00148 -0.01079 -0.01657 -0.02902 2.04259 D1 -0.05734 0.00246 0.01216 0.01093 0.02066 -0.03667 D2 3.04756 0.00563 0.04204 0.02437 0.06330 3.11085 D3 2.92430 0.00038 0.01043 0.02505 0.03521 2.95951 D4 -0.25399 0.00355 0.04030 0.03849 0.07784 -0.17615 D5 0.02010 -0.00223 -0.01279 -0.00728 -0.01782 0.00229 D6 -3.09669 -0.00136 -0.00464 -0.00831 -0.01177 -3.10847 D7 -2.94531 -0.00116 -0.00659 -0.01810 -0.02493 -2.97024 D8 0.22108 -0.00030 0.00156 -0.01913 -0.01889 0.20220 D9 2.30419 0.00734 -0.00856 0.08559 0.06904 2.37323 D10 0.43634 -0.00211 -0.02708 -0.03253 -0.06228 0.37407 D11 -1.92750 0.00845 0.14166 0.04731 0.18104 -1.74645 D12 -1.02611 0.00921 -0.01457 0.10777 0.08740 -0.93872 D13 -2.89396 -0.00025 -0.03309 -0.01036 -0.04392 -2.93788 D14 1.02539 0.01032 0.13565 0.06948 0.19940 1.22479 D15 0.04807 -0.00149 -0.00326 -0.00813 -0.00989 0.03818 D16 -3.08180 -0.00064 0.00514 -0.00925 -0.00353 -3.08532 D17 -3.05275 -0.00524 -0.03635 -0.02338 -0.05721 -3.10997 D18 0.10057 -0.00439 -0.02795 -0.02450 -0.05085 0.04972 D19 -2.09019 -0.00535 -0.03130 -0.04617 -0.07841 -2.16861 D20 -0.08477 -0.00249 -0.02380 -0.01205 -0.03598 -0.12074 D21 2.06891 -0.00110 -0.03201 -0.00323 -0.03651 2.03240 D22 1.01513 -0.00243 -0.00099 -0.03360 -0.03620 0.97892 D23 3.02055 0.00043 0.00650 0.00052 0.00624 3.02679 D24 -1.10895 0.00182 -0.00171 0.00934 0.00570 -1.10326 D25 0.00364 -0.00112 -0.00605 -0.00217 -0.00758 -0.00393 D26 -3.13041 -0.00002 0.00187 -0.00281 -0.00130 -3.13171 D27 3.13330 -0.00197 -0.01460 -0.00093 -0.01394 3.11935 D28 -0.00076 -0.00086 -0.00667 -0.00157 -0.00767 -0.00842 D29 -0.03880 0.00117 0.00592 0.00496 0.00999 -0.02881 D30 3.10724 0.00120 0.00375 0.00577 0.00859 3.11582 D31 3.09526 0.00007 -0.00200 0.00559 0.00371 3.09897 D32 -0.04188 0.00009 -0.00417 0.00639 0.00231 -0.03958 D33 0.02621 0.00083 0.00411 0.00026 0.00353 0.02974 D34 -3.14109 -0.00003 -0.00445 0.00148 -0.00307 3.13902 D35 -3.11983 0.00080 0.00628 -0.00055 0.00494 -3.11489 D36 -0.00395 -0.00006 -0.00228 0.00067 -0.00166 -0.00561 D37 -0.41050 -0.00108 0.00836 0.01294 0.02740 -0.38309 D38 1.51232 -0.00307 0.00838 0.02222 0.04077 1.55308 D39 -2.51531 0.00054 0.00190 0.03440 0.04821 -2.46711 D40 -2.38309 -0.00373 -0.00113 -0.09305 -0.09159 -2.47468 D41 -0.46028 -0.00572 -0.00111 -0.08377 -0.07822 -0.53850 D42 1.79528 -0.00211 -0.00760 -0.07159 -0.07078 1.72450 D43 1.30537 0.01392 0.11561 0.10286 0.18890 1.49427 D44 -3.05500 0.01193 0.11562 0.11214 0.20226 -2.85274 D45 -0.79945 0.01554 0.10914 0.12432 0.20970 -0.58975 D46 0.32007 -0.00062 0.00696 -0.00982 -0.00837 0.31171 D47 -1.53164 -0.00476 0.01876 -0.04804 -0.03198 -1.56362 D48 2.46573 -0.00375 0.02328 -0.03293 -0.01412 2.45161 D49 2.37865 0.00027 0.01770 -0.00096 0.01481 2.39346 D50 0.52693 -0.00387 0.02951 -0.03918 -0.00880 0.51813 D51 -1.75888 -0.00286 0.03403 -0.02406 0.00905 -1.74983 D52 -1.88147 0.00403 0.02838 0.02331 0.04885 -1.83262 D53 2.55000 -0.00010 0.04019 -0.01491 0.02524 2.57524 D54 0.26418 0.00091 0.04471 0.00021 0.04310 0.30728 Item Value Threshold Converged? Maximum Force 0.038030 0.000450 NO RMS Force 0.008757 0.000300 NO Maximum Displacement 0.452868 0.001800 NO RMS Displacement 0.072773 0.001200 NO Predicted change in Energy=-2.212908D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045992 0.040462 0.001399 2 6 0 1.373708 0.068579 -0.049641 3 6 0 2.113017 1.233123 -0.019489 4 6 0 1.462590 2.465046 0.111766 5 6 0 0.062295 2.488859 0.205704 6 6 0 -0.657834 1.308900 0.133777 7 6 0 -0.709044 -1.352051 -0.299909 8 6 0 1.999367 -1.333958 -0.150358 9 1 0 3.203003 1.183508 -0.115882 10 1 0 2.035752 3.397169 0.127828 11 1 0 -0.461648 3.441398 0.333114 12 1 0 -1.751554 1.310371 0.207855 13 1 0 -1.542101 -1.626007 0.401350 14 1 0 2.730876 -1.510898 0.675682 15 16 0 0.653790 -2.474253 0.042666 16 8 0 0.511373 -2.761959 1.462932 17 8 0 0.781536 -3.602347 -0.844357 18 1 0 -1.010105 -1.189790 -1.381998 19 1 0 2.550970 -1.476155 -1.097769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420895 0.000000 3 C 2.466617 1.379729 0.000000 4 C 2.857728 2.403541 1.399256 0.000000 5 C 2.459292 2.764555 2.415170 1.403644 0.000000 6 C 1.414500 2.387300 2.776121 2.415234 1.384220 7 C 1.571469 2.533511 3.837419 4.410861 3.950088 8 C 2.468917 1.539059 2.572926 3.845682 4.300344 9 H 3.446197 2.143309 1.095364 2.173293 3.416344 10 H 3.951851 3.398428 2.170430 1.094361 2.173850 11 H 3.442263 3.858878 3.410236 2.169089 1.094568 12 H 2.136408 3.372776 3.872024 3.416611 2.163074 13 H 2.274955 3.402492 4.659573 5.084166 4.420915 14 H 3.251518 2.205164 2.897355 4.211257 4.831176 15 S 2.610592 2.644390 3.984702 5.005558 5.000894 16 O 3.209408 3.323168 4.552309 5.481975 5.417877 17 O 3.830164 3.802359 5.082816 6.179908 6.222759 18 H 2.087300 3.006864 4.181009 4.658689 4.147687 19 H 3.201954 2.206971 2.948674 4.263873 4.859412 6 7 8 9 10 6 C 0.000000 7 C 2.696546 0.000000 8 C 3.758476 2.712597 0.000000 9 H 3.870932 4.665515 2.790620 0.000000 10 H 3.408271 5.501995 4.739438 2.514392 0.000000 11 H 2.150761 4.841392 5.393919 4.327740 2.506213 12 H 1.096227 2.903987 4.603282 4.966743 4.324907 13 H 3.076881 1.122854 3.596063 5.538674 6.173179 14 H 4.441652 3.579114 1.117478 2.847684 4.987230 15 S 4.005110 1.798336 1.774291 4.461260 6.032468 16 O 4.439098 2.566100 2.618400 5.030331 6.483910 17 O 5.210458 2.753559 2.666521 5.412816 7.177146 18 H 2.943658 1.134850 3.254941 4.998587 5.709380 19 H 4.423761 3.358523 1.105474 2.909133 5.051418 11 12 13 14 15 11 H 0.000000 12 H 2.494158 0.000000 13 H 5.181759 2.950191 0.000000 14 H 5.902101 5.317011 4.283321 0.000000 15 S 6.026898 4.487355 2.381200 2.375510 0.000000 16 O 6.380039 4.824929 2.575675 2.666666 1.456095 17 O 7.248882 5.626588 3.294995 3.237993 1.440737 18 H 4.968936 3.054209 1.911448 4.281600 2.539303 19 H 5.941853 5.289717 4.361542 1.782892 2.428186 16 17 18 19 16 O 0.000000 17 O 2.470388 0.000000 18 H 3.588905 3.052780 0.000000 19 H 3.517163 2.777734 3.583859 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 0.678446 0.738121 -0.100976 2 6 0 0.732875 -0.681462 -0.073330 3 6 0 1.911683 -1.396621 -0.022259 4 6 0 3.132918 -0.717567 0.051155 5 6 0 3.131474 0.685992 0.066513 6 6 0 1.936940 1.379384 -0.024925 7 6 0 -0.731224 1.357820 -0.414535 8 6 0 -0.658896 -1.337181 -0.114677 9 1 0 1.881358 -2.491017 -0.056908 10 1 0 4.075971 -1.271884 0.082939 11 1 0 4.075769 1.233485 0.147985 12 1 0 1.918701 2.475382 -0.011926 13 1 0 -1.009586 2.223735 0.243877 14 1 0 -0.808312 -2.024363 0.753778 15 16 0 -1.821417 -0.003863 0.022855 16 8 0 -2.088584 0.212639 1.437761 17 8 0 -2.961183 -0.201594 -0.835958 18 1 0 -0.592428 1.600689 -1.514368 19 1 0 -0.805955 -1.943488 -1.027277 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5652041 0.6668898 0.5922760 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9122117386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.006600 0.003148 0.002032 Ang= -0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.811290142626E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9976 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 -0.002021808 -0.002915405 -0.008925814 2 6 -0.003331129 -0.050395119 -0.003032828 3 6 0.010104540 0.009499689 0.000142255 4 6 -0.003256446 0.001152401 -0.000799194 5 6 0.010284773 0.008574277 0.000796711 6 6 -0.019815374 -0.035334510 0.001421230 7 6 0.026879902 0.043207523 0.003030743 8 6 -0.007424517 0.016629985 0.002672908 9 1 -0.002338864 0.001329066 0.001609230 10 1 -0.001713371 -0.003114762 0.000583837 11 1 0.001287225 -0.002053405 -0.000710461 12 1 0.001310245 0.003445034 -0.000959689 13 1 0.002878515 0.008805594 -0.013154188 14 1 0.000389387 0.004660773 -0.004629930 15 16 -0.011526482 0.007900632 0.015984022 16 8 0.003138306 -0.002736627 -0.003713727 17 8 -0.001616054 0.004270513 -0.008452926 18 1 -0.003938104 -0.015102210 0.016139062 19 1 0.000709258 0.002176551 0.001998757 ------------------------------------------------------------------- Cartesian Forces: Max 0.050395119 RMS 0.012601210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044253421 RMS 0.007123760 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.23D-02 DEPred=-2.21D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.57D-01 DXNew= 4.4849D+00 1.9713D+00 Trust test= 1.01D+00 RLast= 6.57D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01626 0.01712 0.01885 0.02085 0.02127 Eigenvalues --- 0.02133 0.02182 0.02194 0.02241 0.02579 Eigenvalues --- 0.04081 0.04552 0.06224 0.08010 0.08520 Eigenvalues --- 0.09007 0.09642 0.09932 0.11588 0.12516 Eigenvalues --- 0.12744 0.15472 0.15994 0.15999 0.16000 Eigenvalues --- 0.16032 0.21998 0.22050 0.23031 0.23539 Eigenvalues --- 0.24150 0.29994 0.33496 0.33656 0.33782 Eigenvalues --- 0.33833 0.34351 0.36286 0.36611 0.36723 Eigenvalues --- 0.37264 0.39538 0.39922 0.42376 0.44126 Eigenvalues --- 0.46220 0.48656 0.50991 0.58654 0.59566 Eigenvalues --- 1.07836 RFO step: Lambda=-1.51096448D-02 EMin= 1.62575867D-02 Quartic linear search produced a step of 0.37906. Iteration 1 RMS(Cart)= 0.04323936 RMS(Int)= 0.00346518 Iteration 2 RMS(Cart)= 0.00230837 RMS(Int)= 0.00257802 Iteration 3 RMS(Cart)= 0.00001127 RMS(Int)= 0.00257801 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00257801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68510 -0.00443 -0.01224 -0.00639 -0.01886 2.66625 R2 2.67302 -0.01910 -0.01958 -0.03336 -0.05274 2.62028 R3 2.96965 -0.04425 0.00375 -0.08098 -0.07703 2.89262 R4 2.60731 0.01068 -0.00198 0.01946 0.01754 2.62485 R5 2.90840 -0.02900 0.00730 -0.06003 -0.05287 2.85553 R6 2.64421 -0.00012 0.00159 0.00029 0.00167 2.64589 R7 2.06994 -0.00253 0.00024 -0.00844 -0.00820 2.06174 R8 2.65250 -0.00235 0.00154 -0.00609 -0.00482 2.64769 R9 2.06804 -0.00354 -0.00260 -0.00922 -0.01183 2.05621 R10 2.61580 0.00996 0.00057 0.01885 0.01935 2.63515 R11 2.06843 -0.00249 -0.00122 -0.00729 -0.00851 2.05992 R12 2.07157 -0.00137 0.00284 -0.00479 -0.00195 2.06962 R13 2.12189 -0.01250 -0.01029 -0.02222 -0.03250 2.08938 R14 3.39836 -0.00983 -0.00744 -0.00959 -0.01767 3.38069 R15 2.14455 -0.01650 -0.01643 -0.04355 -0.05998 2.08458 R16 2.11173 -0.00391 0.00959 -0.00291 0.00667 2.11840 R17 3.35292 -0.00364 -0.02056 0.00475 -0.01481 3.33811 R18 2.08904 -0.00164 0.01363 0.00266 0.01628 2.10533 R19 2.75162 -0.00339 -0.00691 -0.01185 -0.01876 2.73286 R20 2.72260 0.00172 -0.00379 -0.00054 -0.00434 2.71826 A1 2.00182 0.01641 0.02020 0.05721 0.07818 2.08000 A2 2.01775 0.00000 -0.02718 -0.00384 -0.03142 1.98634 A3 2.25242 -0.01641 0.00772 -0.04928 -0.04235 2.21007 A4 2.15472 -0.00831 -0.00657 -0.03120 -0.03729 2.11743 A5 1.97197 0.00832 0.00613 0.02573 0.03080 2.00277 A6 2.15648 -0.00002 0.00067 0.00550 0.00639 2.16287 A7 2.08987 -0.00336 -0.00536 -0.00931 -0.01498 2.07489 A8 2.08639 0.00306 0.00478 0.01115 0.01607 2.10246 A9 2.10678 0.00031 0.00055 -0.00171 -0.00101 2.10577 A10 2.07709 0.00273 0.00342 0.01561 0.01840 2.09550 A11 2.10344 -0.00148 -0.00212 -0.00818 -0.00999 2.09345 A12 2.10257 -0.00125 -0.00133 -0.00734 -0.00835 2.09421 A13 2.09562 0.00163 0.00053 0.00655 0.00662 2.10224 A14 2.09450 -0.00096 -0.00005 -0.00382 -0.00364 2.09086 A15 2.09306 -0.00067 -0.00048 -0.00273 -0.00298 2.09009 A16 2.14629 -0.00907 -0.01192 -0.03901 -0.05091 2.09538 A17 2.02538 0.00803 0.00285 0.04404 0.04687 2.07225 A18 2.11110 0.00104 0.00902 -0.00486 0.00414 2.11524 A19 1.99269 -0.00370 0.02319 -0.03245 -0.01514 1.97755 A20 1.76877 0.00167 0.03449 -0.00234 0.03362 1.80239 A21 1.73966 0.00682 0.05394 0.03326 0.09938 1.83904 A22 1.86609 0.00434 0.02217 0.04149 0.05767 1.92376 A23 2.01924 -0.00564 0.00438 -0.06765 -0.07609 1.94315 A24 2.06225 -0.00294 -0.11047 0.03014 -0.08914 1.97311 A25 1.94124 0.00253 -0.00259 -0.00076 -0.00319 1.93805 A26 1.84445 -0.00926 0.01728 -0.02776 -0.00970 1.83475 A27 1.95643 -0.00039 -0.02900 -0.00291 -0.03297 1.92346 A28 1.89047 0.00450 0.00646 0.02871 0.03422 1.92469 A29 1.86138 -0.00283 0.00533 -0.01766 -0.01356 1.84782 A30 1.97032 0.00591 0.00405 0.02239 0.02660 1.99692 A31 1.72435 -0.00146 -0.02265 -0.00237 -0.02640 1.69795 A32 1.80800 0.00471 0.01420 0.03760 0.05141 1.85941 A33 2.02475 -0.00480 0.00855 -0.04004 -0.03094 1.99381 A34 1.88312 -0.00067 0.00755 0.00392 0.01420 1.89732 A35 1.94872 0.00051 0.00229 -0.01111 -0.01130 1.93742 A36 2.04259 0.00149 -0.01100 0.01306 0.00200 2.04459 D1 -0.03667 0.00105 0.00783 -0.01009 -0.00359 -0.04026 D2 3.11085 0.00271 0.02399 -0.01569 0.00647 3.11732 D3 2.95951 -0.00042 0.01335 0.01170 0.02525 2.98476 D4 -0.17615 0.00124 0.02951 0.00610 0.03530 -0.14085 D5 0.00229 -0.00071 -0.00675 0.01249 0.00693 0.00922 D6 -3.10847 -0.00063 -0.00446 0.00634 0.00263 -3.10583 D7 -2.97024 -0.00127 -0.00945 -0.01942 -0.02915 -2.99939 D8 0.20220 -0.00119 -0.00716 -0.02558 -0.03345 0.16875 D9 2.37323 0.00464 0.02617 0.04396 0.06830 2.44153 D10 0.37407 0.00014 -0.02361 0.01036 -0.01347 0.36059 D11 -1.74645 0.00043 0.06863 -0.03243 0.03328 -1.71317 D12 -0.93872 0.00650 0.03313 0.08096 0.11177 -0.82695 D13 -2.93788 0.00200 -0.01665 0.04736 0.03000 -2.90788 D14 1.22479 0.00229 0.07558 0.00457 0.07675 1.30154 D15 0.03818 -0.00067 -0.00375 0.00158 -0.00160 0.03658 D16 -3.08532 -0.00062 -0.00134 -0.00658 -0.00776 -3.09309 D17 -3.10997 -0.00248 -0.02169 0.00781 -0.01254 -3.12251 D18 0.04972 -0.00243 -0.01928 -0.00034 -0.01870 0.03101 D19 -2.16861 -0.00410 -0.02972 -0.03978 -0.06967 -2.23827 D20 -0.12074 -0.00283 -0.01364 -0.02214 -0.03624 -0.15698 D21 2.03240 -0.00197 -0.01384 -0.01483 -0.02936 2.00304 D22 0.97892 -0.00240 -0.01372 -0.04524 -0.05915 0.91977 D23 3.02679 -0.00113 0.00236 -0.02760 -0.02572 3.00106 D24 -1.10326 -0.00027 0.00216 -0.02030 -0.01884 -1.12210 D25 -0.00393 -0.00044 -0.00287 0.00405 0.00155 -0.00238 D26 -3.13171 -0.00023 -0.00049 -0.00442 -0.00499 -3.13671 D27 3.11935 -0.00046 -0.00528 0.01244 0.00791 3.12726 D28 -0.00842 -0.00025 -0.00291 0.00396 0.00136 -0.00706 D29 -0.02881 0.00055 0.00379 -0.00271 0.00076 -0.02805 D30 3.11582 0.00056 0.00326 -0.00270 0.00019 3.11601 D31 3.09897 0.00034 0.00141 0.00575 0.00730 3.10627 D32 -0.03958 0.00035 0.00087 0.00576 0.00672 -0.03285 D33 0.02974 0.00008 0.00134 -0.00629 -0.00532 0.02442 D34 3.13902 0.00011 -0.00116 0.00095 -0.00022 3.13880 D35 -3.11489 0.00006 0.00187 -0.00630 -0.00475 -3.11964 D36 -0.00561 0.00009 -0.00063 0.00093 0.00035 -0.00526 D37 -0.38309 -0.00235 0.01039 -0.02333 -0.01108 -0.39418 D38 1.55308 -0.00231 0.01545 -0.01021 0.00822 1.56130 D39 -2.46711 0.00015 0.01827 0.00968 0.03103 -2.43607 D40 -2.47468 -0.00075 -0.03472 -0.00268 -0.03722 -2.51189 D41 -0.53850 -0.00070 -0.02965 0.01043 -0.01791 -0.55641 D42 1.72450 0.00176 -0.02683 0.03033 0.00490 1.72940 D43 1.49427 0.00573 0.07160 0.02645 0.08982 1.58409 D44 -2.85274 0.00577 0.07667 0.03956 0.10912 -2.74362 D45 -0.58975 0.00823 0.07949 0.05945 0.13193 -0.45781 D46 0.31171 0.00062 -0.00317 0.02201 0.01708 0.32879 D47 -1.56362 -0.00375 -0.01212 -0.01884 -0.03195 -1.59557 D48 2.45161 -0.00556 -0.00535 -0.03071 -0.03718 2.41443 D49 2.39346 0.00089 0.00561 0.02079 0.02552 2.41898 D50 0.51813 -0.00347 -0.00334 -0.02006 -0.02351 0.49462 D51 -1.74983 -0.00529 0.00343 -0.03193 -0.02873 -1.77856 D52 -1.83262 0.00385 0.01852 0.03103 0.04889 -1.78373 D53 2.57524 -0.00051 0.00957 -0.00982 -0.00014 2.57510 D54 0.30728 -0.00233 0.01634 -0.02169 -0.00537 0.30191 Item Value Threshold Converged? Maximum Force 0.044253 0.000450 NO RMS Force 0.007124 0.000300 NO Maximum Displacement 0.234218 0.001800 NO RMS Displacement 0.043430 0.001200 NO Predicted change in Energy=-1.120179D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027349 0.064282 -0.007397 2 6 0 1.382842 0.042107 -0.046877 3 6 0 2.124811 1.215660 -0.006885 4 6 0 1.452094 2.437143 0.118937 5 6 0 0.053553 2.463173 0.199372 6 6 0 -0.680908 1.280370 0.121529 7 6 0 -0.674573 -1.296082 -0.278645 8 6 0 1.991057 -1.336848 -0.156081 9 1 0 3.212699 1.185132 -0.083704 10 1 0 2.015917 3.367335 0.147424 11 1 0 -0.464407 3.414534 0.321328 12 1 0 -1.774212 1.286281 0.185594 13 1 0 -1.547262 -1.502064 0.368236 14 1 0 2.767751 -1.498072 0.636016 15 16 0 0.642542 -2.454748 0.072298 16 8 0 0.541809 -2.779014 1.478039 17 8 0 0.722770 -3.554908 -0.850917 18 1 0 -0.960333 -1.276690 -1.343924 19 1 0 2.521200 -1.447595 -1.129675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410917 0.000000 3 C 2.440792 1.389008 0.000000 4 C 2.799139 2.401767 1.400143 0.000000 5 C 2.409145 2.772942 2.426715 1.401095 0.000000 6 C 1.386590 2.412617 2.809402 2.426485 1.394459 7 C 1.530707 2.465243 3.770842 4.314829 3.858843 8 C 2.461551 1.511082 2.560360 3.822188 4.280237 9 H 3.429291 2.157832 1.091024 2.169867 3.419609 10 H 3.887038 3.390527 2.159948 1.088101 2.161268 11 H 3.394594 3.862792 3.412744 2.160840 1.090065 12 H 2.140575 3.401323 3.904410 3.426073 2.173934 13 H 2.214650 3.338007 4.583761 4.957383 4.279513 14 H 3.266116 2.180933 2.861998 4.181416 4.821721 15 S 2.607799 2.607016 3.959203 4.958644 4.954696 16 O 3.258035 3.315333 4.546242 5.466633 5.417925 17 O 3.791139 3.744421 5.043453 6.113690 6.145588 18 H 2.110680 2.985301 4.185402 4.663938 4.170888 19 H 3.168656 2.165069 2.917311 4.218199 4.811419 6 7 8 9 10 6 C 0.000000 7 C 2.607351 0.000000 8 C 3.750506 2.668758 0.000000 9 H 3.900175 4.615767 2.803217 0.000000 10 H 3.410126 5.400715 4.714029 2.499543 0.000000 11 H 2.154402 4.753318 5.369623 4.319188 2.486860 12 H 1.095195 2.844876 4.601609 4.995201 4.324039 13 H 2.924615 1.105653 3.580769 5.484752 6.037884 14 H 4.458440 3.567492 1.121010 2.813461 4.947339 15 S 3.962960 1.788984 1.766452 4.458561 5.982345 16 O 4.451264 2.600886 2.617349 5.028633 6.459190 17 O 5.127950 2.717049 2.647856 5.408913 7.112408 18 H 2.960437 1.103111 3.182026 5.006287 5.713943 19 H 4.388713 3.310615 1.114092 2.916072 5.006979 11 12 13 14 15 11 H 0.000000 12 H 2.502693 0.000000 13 H 5.034651 2.803522 0.000000 14 H 5.888936 5.346488 4.323315 0.000000 15 S 5.977945 4.455204 2.406331 2.397815 0.000000 16 O 6.380477 4.853967 2.688211 2.702708 1.446168 17 O 7.166356 5.544942 3.294472 3.259369 1.438441 18 H 5.002658 3.093646 1.823944 4.227029 2.441867 19 H 5.887236 5.258762 4.335791 1.783536 2.447131 16 17 18 19 16 O 0.000000 17 O 2.461461 0.000000 18 H 3.532262 2.875094 0.000000 19 H 3.534238 2.784389 3.492303 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 0.699524 0.717912 -0.103771 2 6 0 0.704309 -0.692820 -0.081414 3 6 0 1.892484 -1.410008 -0.024613 4 6 0 3.102108 -0.709454 0.055597 5 6 0 3.101911 0.691512 0.074610 6 6 0 1.904165 1.399365 -0.019554 7 6 0 -0.676430 1.326790 -0.384987 8 6 0 -0.663794 -1.331194 -0.145756 9 1 0 1.882184 -2.500601 -0.053503 10 1 0 4.043377 -1.253803 0.096351 11 1 0 4.044448 1.232210 0.161276 12 1 0 1.889592 2.494343 -0.003316 13 1 0 -0.891335 2.222962 0.225883 14 1 0 -0.800058 -2.075308 0.681523 15 16 0 -1.804814 0.004670 0.038347 16 8 0 -2.113556 0.160814 1.442519 17 8 0 -2.914545 -0.136750 -0.865871 18 1 0 -0.675788 1.565868 -1.461878 19 1 0 -0.776244 -1.905525 -1.093753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5666846 0.6781068 0.6023322 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2983423046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008348 0.001556 0.001029 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) = -0.941753728244E-01 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 0.9973 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 -0.004880133 -0.020134810 -0.009413121 2 6 0.009270767 -0.017878405 -0.001777141 3 6 0.003080318 0.002656058 0.000688927 4 6 -0.003754689 0.000961566 -0.000293728 5 6 0.005721865 0.005552737 0.000789023 6 6 -0.014019415 -0.004593731 0.003449796 7 6 0.016450130 0.018387804 0.006012215 8 6 0.004470834 0.011419652 0.001216445 9 1 -0.001253572 0.000367527 0.001107575 10 1 0.000223562 0.000241432 0.000434548 11 1 0.000102178 -0.000134855 -0.000432242 12 1 0.002015658 0.002514365 -0.001100895 13 1 -0.001414172 0.003054560 -0.004516244 14 1 -0.001650010 0.002192965 -0.005250260 15 16 -0.004600715 0.004151740 0.011009787 16 8 0.000762598 -0.002326514 0.003083385 17 8 -0.002065933 0.000230502 -0.009642223 18 1 -0.007417543 -0.005113720 0.000413381 19 1 -0.001041728 -0.001548873 0.004220774 ------------------------------------------------------------------- Cartesian Forces: Max 0.020134810 RMS 0.006630745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020392388 RMS 0.003273305 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.30D-02 DEPred=-1.12D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 4.4849D+00 1.2038D+00 Trust test= 1.16D+00 RLast= 4.01D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01595 0.01711 0.01890 0.02085 0.02126 Eigenvalues --- 0.02132 0.02179 0.02187 0.02240 0.02603 Eigenvalues --- 0.04487 0.04552 0.06127 0.07899 0.08175 Eigenvalues --- 0.09090 0.09690 0.09900 0.11780 0.12408 Eigenvalues --- 0.12646 0.14651 0.15872 0.15997 0.16000 Eigenvalues --- 0.16011 0.21092 0.22001 0.22416 0.23425 Eigenvalues --- 0.24105 0.30379 0.33532 0.33657 0.33768 Eigenvalues --- 0.33831 0.34339 0.35438 0.36689 0.37253 Eigenvalues --- 0.37307 0.39596 0.39915 0.42511 0.44051 Eigenvalues --- 0.46087 0.47347 0.49437 0.54722 0.62451 Eigenvalues --- 1.07445 RFO step: Lambda=-3.62121885D-03 EMin= 1.59515764D-02 Quartic linear search produced a step of 0.42777. Iteration 1 RMS(Cart)= 0.03749531 RMS(Int)= 0.00106223 Iteration 2 RMS(Cart)= 0.00104473 RMS(Int)= 0.00057331 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00057331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66625 0.00690 -0.00807 0.01922 0.01116 2.67741 R2 2.62028 0.00622 -0.02256 0.02230 -0.00006 2.62022 R3 2.89262 -0.02039 -0.03295 -0.02415 -0.05685 2.83577 R4 2.62485 0.00437 0.00750 0.00325 0.01078 2.63562 R5 2.85553 -0.01138 -0.02262 -0.01650 -0.03947 2.81606 R6 2.64589 0.00261 0.00072 0.00625 0.00675 2.65264 R7 2.06174 -0.00134 -0.00351 -0.00313 -0.00664 2.05510 R8 2.64769 -0.00178 -0.00206 -0.00367 -0.00597 2.64172 R9 2.05621 0.00033 -0.00506 0.00438 -0.00068 2.05553 R10 2.63515 0.00603 0.00828 0.00903 0.01726 2.65241 R11 2.05992 -0.00021 -0.00364 0.00114 -0.00250 2.05742 R12 2.06962 -0.00206 -0.00083 -0.00758 -0.00841 2.06121 R13 2.08938 -0.00210 -0.01390 0.00307 -0.01083 2.07855 R14 3.38069 -0.00256 -0.00756 -0.00084 -0.00837 3.37232 R15 2.08458 0.00143 -0.02566 0.01711 -0.00855 2.07603 R16 2.11840 -0.00517 0.00286 -0.01250 -0.00964 2.10876 R17 3.33811 0.00394 -0.00634 0.01001 0.00391 3.34202 R18 2.10533 -0.00403 0.00697 -0.01058 -0.00362 2.10171 R19 2.73286 0.00347 -0.00802 0.00646 -0.00157 2.73129 R20 2.71826 0.00590 -0.00186 0.01078 0.00893 2.72719 A1 2.08000 0.00223 0.03344 0.00168 0.03501 2.11502 A2 1.98634 0.00344 -0.01344 0.01543 0.00141 1.98774 A3 2.21007 -0.00558 -0.01812 -0.01185 -0.03124 2.17883 A4 2.11743 -0.00352 -0.01595 -0.01017 -0.02560 2.09182 A5 2.00277 0.00107 0.01317 -0.00141 0.01120 2.01396 A6 2.16287 0.00244 0.00273 0.01175 0.01449 2.17737 A7 2.07489 0.00106 -0.00641 0.00777 0.00121 2.07610 A8 2.10246 -0.00011 0.00687 -0.00397 0.00294 2.10540 A9 2.10577 -0.00095 -0.00043 -0.00368 -0.00408 2.10169 A10 2.09550 0.00227 0.00787 0.00452 0.01199 2.10748 A11 2.09345 -0.00117 -0.00427 -0.00270 -0.00679 2.08667 A12 2.09421 -0.00110 -0.00357 -0.00179 -0.00518 2.08903 A13 2.10224 0.00071 0.00283 -0.00067 0.00195 2.10419 A14 2.09086 -0.00038 -0.00156 0.00138 -0.00007 2.09079 A15 2.09009 -0.00033 -0.00127 -0.00071 -0.00188 2.08821 A16 2.09538 -0.00275 -0.02178 -0.00263 -0.02421 2.07117 A17 2.07225 0.00390 0.02005 0.01461 0.03450 2.10675 A18 2.11524 -0.00115 0.00177 -0.01163 -0.01002 2.10522 A19 1.97755 -0.00098 -0.00648 -0.00341 -0.01179 1.96575 A20 1.80239 -0.00155 0.01438 -0.00921 0.00541 1.80780 A21 1.83904 0.00362 0.04251 -0.00315 0.04083 1.87987 A22 1.92376 0.00284 0.02467 0.02448 0.04934 1.97310 A23 1.94315 -0.00419 -0.03255 -0.03135 -0.06380 1.87935 A24 1.97311 0.00048 -0.03813 0.02367 -0.01630 1.95681 A25 1.93805 0.00223 -0.00136 0.00508 0.00392 1.94198 A26 1.83475 -0.00520 -0.00415 -0.01098 -0.01520 1.81955 A27 1.92346 0.00148 -0.01410 0.01901 0.00486 1.92832 A28 1.92469 0.00212 0.01464 0.01129 0.02566 1.95035 A29 1.84782 -0.00193 -0.00580 -0.01259 -0.01880 1.82902 A30 1.99692 0.00155 0.01138 -0.01075 0.00071 1.99762 A31 1.69795 0.00193 -0.01129 0.01124 -0.00060 1.69735 A32 1.85941 0.00182 0.02199 0.01519 0.03723 1.89664 A33 1.99381 -0.00512 -0.01323 -0.03703 -0.05049 1.94332 A34 1.89732 -0.00066 0.00607 -0.00339 0.00310 1.90042 A35 1.93742 -0.00038 -0.00483 -0.00336 -0.00983 1.92759 A36 2.04459 0.00239 0.00086 0.01699 0.01844 2.06303 D1 -0.04026 0.00013 -0.00153 0.00586 0.00310 -0.03716 D2 3.11732 0.00052 0.00277 -0.00604 -0.00468 3.11264 D3 2.98476 0.00053 0.01080 0.05012 0.06184 3.04660 D4 -0.14085 0.00092 0.01510 0.03823 0.05405 -0.08679 D5 0.00922 0.00012 0.00296 0.00668 0.01047 0.01968 D6 -3.10583 -0.00026 0.00113 -0.00760 -0.00618 -3.11201 D7 -2.99939 -0.00110 -0.01247 -0.04598 -0.05808 -3.05747 D8 0.16875 -0.00148 -0.01431 -0.06026 -0.07473 0.09402 D9 2.44153 0.00176 0.02922 -0.00758 0.02185 2.46338 D10 0.36059 -0.00018 -0.00576 -0.02952 -0.03499 0.32560 D11 -1.71317 -0.00156 0.01424 -0.05060 -0.03691 -1.75009 D12 -0.82695 0.00288 0.04781 0.04189 0.08844 -0.73850 D13 -2.90788 0.00094 0.01283 0.01995 0.03161 -2.87628 D14 1.30154 -0.00043 0.03283 -0.00113 0.02968 1.33122 D15 0.03658 -0.00013 -0.00068 -0.01078 -0.01090 0.02568 D16 -3.09309 -0.00047 -0.00332 -0.02093 -0.02403 -3.11712 D17 -3.12251 -0.00058 -0.00536 0.00209 -0.00242 -3.12493 D18 0.03101 -0.00092 -0.00800 -0.00806 -0.01555 0.01546 D19 -2.23827 -0.00213 -0.02980 -0.03835 -0.06808 -2.30635 D20 -0.15698 -0.00151 -0.01550 -0.02871 -0.04446 -0.20144 D21 2.00304 -0.00203 -0.01256 -0.03770 -0.05029 1.95275 D22 0.91977 -0.00166 -0.02530 -0.05037 -0.07588 0.84389 D23 3.00106 -0.00105 -0.01100 -0.04073 -0.05226 2.94881 D24 -1.12210 -0.00157 -0.00806 -0.04972 -0.05809 -1.18019 D25 -0.00238 -0.00009 0.00066 0.00351 0.00439 0.00200 D26 -3.13671 -0.00022 -0.00214 -0.00190 -0.00407 -3.14078 D27 3.12726 0.00025 0.00338 0.01367 0.01754 -3.13839 D28 -0.00706 0.00013 0.00058 0.00826 0.00908 0.00202 D29 -0.02805 0.00019 0.00033 0.00845 0.00860 -0.01945 D30 3.11601 0.00024 0.00008 0.00598 0.00593 3.12195 D31 3.10627 0.00032 0.00312 0.01386 0.01706 3.12333 D32 -0.03285 0.00037 0.00288 0.01139 0.01440 -0.01846 D33 0.02442 -0.00024 -0.00228 -0.01371 -0.01599 0.00843 D34 3.13880 0.00022 -0.00010 0.00134 0.00134 3.14013 D35 -3.11964 -0.00029 -0.00203 -0.01124 -0.01333 -3.13297 D36 -0.00526 0.00017 0.00015 0.00381 0.00400 -0.00126 D37 -0.39418 -0.00088 -0.00474 0.01020 0.00574 -0.38843 D38 1.56130 -0.00040 0.00352 0.01466 0.01887 1.58018 D39 -2.43607 0.00036 0.01328 0.02149 0.03486 -2.40122 D40 -2.51189 -0.00026 -0.01592 0.00726 -0.00943 -2.52132 D41 -0.55641 0.00022 -0.00766 0.01172 0.00370 -0.55271 D42 1.72940 0.00099 0.00210 0.01856 0.01969 1.74908 D43 1.58409 0.00270 0.03842 0.01173 0.04936 1.63344 D44 -2.74362 0.00318 0.04668 0.01619 0.06248 -2.68113 D45 -0.45781 0.00394 0.05644 0.02302 0.07847 -0.37934 D46 0.32879 0.00066 0.00731 0.00971 0.01684 0.34563 D47 -1.59557 -0.00194 -0.01367 -0.01051 -0.02434 -1.61991 D48 2.41443 -0.00429 -0.01590 -0.02764 -0.04354 2.37089 D49 2.41898 0.00139 0.01092 0.01527 0.02594 2.44492 D50 0.49462 -0.00120 -0.01005 -0.00495 -0.01524 0.47938 D51 -1.77856 -0.00355 -0.01229 -0.02208 -0.03443 -1.81300 D52 -1.78373 0.00150 0.02091 -0.00005 0.02084 -1.76289 D53 2.57510 -0.00110 -0.00006 -0.02027 -0.02035 2.55475 D54 0.30191 -0.00345 -0.00229 -0.03740 -0.03954 0.26238 Item Value Threshold Converged? Maximum Force 0.020392 0.000450 NO RMS Force 0.003273 0.000300 NO Maximum Displacement 0.156193 0.001800 NO RMS Displacement 0.037638 0.001200 NO Predicted change in Energy=-3.466734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012653 0.060968 -0.041806 2 6 0 1.403474 0.020628 -0.060535 3 6 0 2.132846 1.207097 0.013842 4 6 0 1.442035 2.422755 0.137833 5 6 0 0.045278 2.449154 0.188851 6 6 0 -0.694946 1.260431 0.093524 7 6 0 -0.661566 -1.274723 -0.257939 8 6 0 2.002566 -1.339196 -0.172980 9 1 0 3.219659 1.192591 -0.022343 10 1 0 2.001025 3.354064 0.195889 11 1 0 -0.473996 3.399170 0.303661 12 1 0 -1.784745 1.279770 0.134578 13 1 0 -1.552031 -1.419410 0.371319 14 1 0 2.812615 -1.488138 0.579940 15 16 0 0.643754 -2.437611 0.100494 16 8 0 0.590159 -2.774892 1.504905 17 8 0 0.665525 -3.515088 -0.859348 18 1 0 -0.982972 -1.324199 -1.307293 19 1 0 2.503972 -1.463375 -1.157922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416825 0.000000 3 C 2.433079 1.394712 0.000000 4 C 2.779645 2.410611 1.403716 0.000000 5 C 2.399999 2.793676 2.435421 1.397938 0.000000 6 C 1.386561 2.442173 2.829416 2.433032 1.403595 7 C 1.500624 2.445668 3.747270 4.272367 3.816610 8 C 2.457392 1.490194 2.556459 3.816160 4.279428 9 H 3.424732 2.161825 1.087513 2.167696 3.420563 10 H 3.867284 3.396265 2.158701 1.087740 2.154962 11 H 3.387592 3.882277 3.418304 2.156864 1.088741 12 H 2.157985 3.433401 3.920124 3.423234 2.172415 13 H 2.175288 3.315904 4.539234 4.876595 4.189329 14 H 3.281529 2.161542 2.836695 4.167617 4.828393 15 S 2.587280 2.577993 3.938121 4.925627 4.924070 16 O 3.286000 3.305604 4.523205 5.441517 5.414753 17 O 3.730479 3.699184 5.021406 6.070858 6.087333 18 H 2.112265 3.009666 4.226248 4.691344 4.187355 19 H 3.146862 2.148865 2.939759 4.231867 4.813197 6 7 8 9 10 6 C 0.000000 7 C 2.559619 0.000000 8 C 3.755750 2.666266 0.000000 9 H 3.916907 4.605112 2.813175 0.000000 10 H 3.414972 5.359200 4.707734 2.490915 0.000000 11 H 2.160365 4.711248 5.367743 4.314900 2.477778 12 H 1.090744 2.817984 4.614900 5.007623 4.317234 13 H 2.827245 1.099921 3.596923 5.454039 5.953238 14 H 4.482657 3.580157 1.115909 2.777541 4.924743 15 S 3.932898 1.784557 1.768523 4.452948 5.949352 16 O 4.464003 2.631528 2.621338 4.998768 6.424030 17 O 5.056128 2.672470 2.644482 5.420925 7.076888 18 H 2.953906 1.098587 3.193795 5.064330 5.748908 19 H 4.383870 3.296391 1.112178 2.975887 5.029263 11 12 13 14 15 11 H 0.000000 12 H 2.497700 0.000000 13 H 4.938163 2.719517 0.000000 14 H 5.896094 5.384736 4.370169 0.000000 15 S 5.946315 4.440461 2.435478 2.415642 0.000000 16 O 6.379220 4.894716 2.776927 2.729580 1.445338 17 O 7.103384 5.475616 3.289979 3.284825 1.443166 18 H 5.016417 3.082610 1.775001 4.242052 2.422351 19 H 5.886329 5.252475 4.334936 1.765230 2.448093 16 17 18 19 16 O 0.000000 17 O 2.478561 0.000000 18 H 3.533794 2.778163 0.000000 19 H 3.531771 2.771022 3.492916 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 0.693907 0.705685 -0.122709 2 6 0 0.680160 -0.711032 -0.111903 3 6 0 1.880820 -1.416387 -0.033732 4 6 0 3.084283 -0.700539 0.064531 5 6 0 3.084751 0.697226 0.086537 6 6 0 1.881442 1.412951 -0.012781 7 6 0 -0.655707 1.324880 -0.339534 8 6 0 -0.669067 -1.337654 -0.199151 9 1 0 1.886522 -2.503799 -0.047400 10 1 0 4.026474 -1.240690 0.125288 11 1 0 4.025787 1.236446 0.181661 12 1 0 1.880560 2.503539 0.005648 13 1 0 -0.811489 2.225354 0.272599 14 1 0 -0.795857 -2.134543 0.571656 15 16 0 -1.790436 0.005763 0.056652 16 8 0 -2.115942 0.082182 1.462784 17 8 0 -2.875953 -0.056072 -0.892324 18 1 0 -0.720742 1.623453 -1.394768 19 1 0 -0.792661 -1.861632 -1.172347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5378156 0.6861221 0.6093762 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7922097471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.013856 0.000560 0.000568 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) = -0.981175225734E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9972 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 -0.002101028 -0.008771589 -0.003884406 2 6 0.003843385 0.006033861 -0.000863331 3 6 -0.002434083 -0.000586391 0.000943860 4 6 -0.001708533 -0.000752614 -0.000126592 5 6 0.001575173 0.000007410 0.000355681 6 6 -0.001123922 0.004587148 0.001671214 7 6 0.008554762 0.005048236 0.003954596 8 6 0.006551416 0.003569411 0.001149314 9 1 0.000069982 0.000071397 0.000318762 10 1 0.000652675 0.000615265 0.000175762 11 1 -0.000289238 0.000183594 -0.000204560 12 1 0.001318530 0.000409673 -0.000641721 13 1 -0.002555761 -0.000835247 0.000135719 14 1 -0.000864580 0.000213912 -0.002581554 15 16 -0.003610121 -0.002680595 0.004693464 16 8 -0.000102239 -0.001687738 0.001298658 17 8 -0.000948523 0.000605575 -0.004307606 18 1 -0.006142260 -0.003756338 -0.004093750 19 1 -0.000685634 -0.002274970 0.002006489 ------------------------------------------------------------------- Cartesian Forces: Max 0.008771589 RMS 0.003023410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005876456 RMS 0.001438328 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -3.94D-03 DEPred=-3.47D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 4.4849D+00 9.4648D-01 Trust test= 1.14D+00 RLast= 3.15D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01458 0.01708 0.01865 0.02084 0.02116 Eigenvalues --- 0.02133 0.02152 0.02187 0.02238 0.02580 Eigenvalues --- 0.04206 0.04614 0.05877 0.07742 0.08170 Eigenvalues --- 0.08895 0.09775 0.09954 0.11893 0.12328 Eigenvalues --- 0.12532 0.14611 0.15929 0.15999 0.16003 Eigenvalues --- 0.16027 0.20943 0.22005 0.22716 0.24011 Eigenvalues --- 0.24217 0.30628 0.33541 0.33653 0.33731 Eigenvalues --- 0.33790 0.34356 0.36315 0.36728 0.37275 Eigenvalues --- 0.37825 0.39619 0.39772 0.42561 0.44019 Eigenvalues --- 0.46047 0.47599 0.50713 0.53794 0.62037 Eigenvalues --- 1.07404 RFO step: Lambda=-1.21489108D-03 EMin= 1.45789936D-02 Quartic linear search produced a step of 0.28418. Iteration 1 RMS(Cart)= 0.02842585 RMS(Int)= 0.00056466 Iteration 2 RMS(Cart)= 0.00056237 RMS(Int)= 0.00016881 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00016881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67741 0.00312 0.00317 0.00187 0.00501 2.68242 R2 2.62022 0.00488 -0.00002 0.00411 0.00416 2.62438 R3 2.83577 -0.00044 -0.01616 0.00275 -0.01337 2.82240 R4 2.63562 -0.00134 0.00306 -0.00470 -0.00165 2.63398 R5 2.81606 0.00250 -0.01122 0.01013 -0.00118 2.81488 R6 2.65264 -0.00060 0.00192 -0.00298 -0.00113 2.65151 R7 2.05510 0.00006 -0.00189 0.00072 -0.00117 2.05393 R8 2.64172 -0.00190 -0.00170 -0.00433 -0.00609 2.63563 R9 2.05553 0.00087 -0.00019 0.00257 0.00238 2.05791 R10 2.65241 -0.00009 0.00491 -0.00213 0.00278 2.65519 R11 2.05742 0.00028 -0.00071 0.00082 0.00011 2.05753 R12 2.06121 -0.00133 -0.00239 -0.00421 -0.00660 2.05460 R13 2.07855 0.00226 -0.00308 0.00496 0.00188 2.08043 R14 3.37232 -0.00025 -0.00238 0.00074 -0.00159 3.37074 R15 2.07603 0.00588 -0.00243 0.01645 0.01402 2.09005 R16 2.10876 -0.00240 -0.00274 -0.00566 -0.00840 2.10036 R17 3.34202 0.00565 0.00111 0.00573 0.00693 3.34895 R18 2.10171 -0.00183 -0.00103 -0.00376 -0.00479 2.09692 R19 2.73129 0.00166 -0.00045 0.00031 -0.00014 2.73116 R20 2.72719 0.00240 0.00254 0.00250 0.00503 2.73222 A1 2.11502 -0.00348 0.00995 -0.01028 -0.00059 2.11443 A2 1.98774 0.00243 0.00040 0.00566 0.00546 1.99320 A3 2.17883 0.00108 -0.00888 0.00602 -0.00338 2.17545 A4 2.09182 0.00060 -0.00728 0.00319 -0.00393 2.08790 A5 2.01396 -0.00187 0.00318 -0.00659 -0.00368 2.01029 A6 2.17737 0.00126 0.00412 0.00348 0.00763 2.18499 A7 2.07610 0.00135 0.00034 0.00426 0.00455 2.08065 A8 2.10540 -0.00058 0.00083 -0.00143 -0.00058 2.10481 A9 2.10169 -0.00078 -0.00116 -0.00283 -0.00398 2.09771 A10 2.10748 0.00015 0.00341 -0.00283 0.00048 2.10796 A11 2.08667 -0.00031 -0.00193 -0.00065 -0.00253 2.08413 A12 2.08903 0.00017 -0.00147 0.00347 0.00205 2.09108 A13 2.10419 0.00017 0.00055 -0.00058 -0.00005 2.10414 A14 2.09079 0.00009 -0.00002 0.00192 0.00191 2.09270 A15 2.08821 -0.00026 -0.00053 -0.00134 -0.00186 2.08634 A16 2.07117 0.00121 -0.00688 0.00673 -0.00006 2.07111 A17 2.10675 -0.00022 0.00980 -0.00333 0.00640 2.11315 A18 2.10522 -0.00099 -0.00285 -0.00337 -0.00629 2.09893 A19 1.96575 0.00078 -0.00335 0.01017 0.00636 1.97211 A20 1.80780 -0.00039 0.00154 0.00601 0.00746 1.81526 A21 1.87987 0.00191 0.01160 0.01937 0.03124 1.91110 A22 1.97310 -0.00007 0.01402 0.00059 0.01464 1.98774 A23 1.87935 -0.00196 -0.01813 -0.01549 -0.03360 1.84575 A24 1.95681 -0.00004 -0.00463 -0.01876 -0.02382 1.93299 A25 1.94198 0.00099 0.00112 0.00593 0.00701 1.94898 A26 1.81955 -0.00073 -0.00432 0.00436 -0.00012 1.81944 A27 1.92832 0.00103 0.00138 0.00670 0.00812 1.93643 A28 1.95035 0.00039 0.00729 0.00511 0.01239 1.96274 A29 1.82902 -0.00060 -0.00534 -0.00495 -0.01030 1.81872 A30 1.99762 -0.00096 0.00020 -0.01651 -0.01623 1.98139 A31 1.69735 0.00063 -0.00017 -0.00148 -0.00190 1.69545 A32 1.89664 0.00074 0.01058 0.00913 0.01980 1.91644 A33 1.94332 -0.00222 -0.01435 -0.01612 -0.03053 1.91279 A34 1.90042 -0.00015 0.00088 0.00156 0.00244 1.90285 A35 1.92759 0.00002 -0.00279 0.00019 -0.00311 1.92449 A36 2.06303 0.00094 0.00524 0.00561 0.01109 2.07412 D1 -0.03716 0.00010 0.00088 0.01574 0.01629 -0.02087 D2 3.11264 -0.00002 -0.00133 0.00525 0.00358 3.11622 D3 3.04660 0.00060 0.01757 0.04124 0.05905 3.10565 D4 -0.08679 0.00048 0.01536 0.03075 0.04635 -0.04044 D5 0.01968 0.00001 0.00297 -0.00613 -0.00299 0.01670 D6 -3.11201 -0.00020 -0.00176 -0.01032 -0.01209 -3.12411 D7 -3.05747 -0.00057 -0.01651 -0.03444 -0.05072 -3.10819 D8 0.09402 -0.00078 -0.02124 -0.03862 -0.05982 0.03419 D9 2.46338 -0.00005 0.00621 -0.01887 -0.01264 2.45073 D10 0.32560 -0.00014 -0.00994 -0.02909 -0.03915 0.28646 D11 -1.75009 -0.00077 -0.01049 -0.01941 -0.03005 -1.78014 D12 -0.73850 0.00030 0.02513 0.00709 0.03197 -0.70654 D13 -2.87628 0.00021 0.00898 -0.00314 0.00547 -2.87081 D14 1.33122 -0.00042 0.00843 0.00655 0.01457 1.34578 D15 0.02568 -0.00004 -0.00310 -0.01310 -0.01603 0.00965 D16 -3.11712 -0.00020 -0.00683 -0.01429 -0.02106 -3.13818 D17 -3.12493 0.00007 -0.00069 -0.00162 -0.00203 -3.12696 D18 0.01546 -0.00009 -0.00442 -0.00281 -0.00706 0.00839 D19 -2.30635 -0.00068 -0.01935 -0.02693 -0.04620 -2.35255 D20 -0.20144 -0.00014 -0.01263 -0.01508 -0.02766 -0.22910 D21 1.95275 -0.00118 -0.01429 -0.02854 -0.04279 1.90996 D22 0.84389 -0.00080 -0.02156 -0.03800 -0.05964 0.78425 D23 2.94881 -0.00026 -0.01485 -0.02615 -0.04111 2.90770 D24 -1.18019 -0.00129 -0.01651 -0.03961 -0.05623 -1.23642 D25 0.00200 0.00002 0.00125 0.00178 0.00309 0.00509 D26 -3.14078 -0.00005 -0.00116 0.00139 0.00023 -3.14055 D27 -3.13839 0.00017 0.00498 0.00297 0.00810 -3.13029 D28 0.00202 0.00011 0.00258 0.00258 0.00524 0.00726 D29 -0.01945 0.00008 0.00244 0.00782 0.01021 -0.00924 D30 3.12195 0.00012 0.00169 0.00679 0.00843 3.13038 D31 3.12333 0.00014 0.00485 0.00821 0.01309 3.13642 D32 -0.01846 0.00018 0.00409 0.00718 0.01131 -0.00714 D33 0.00843 -0.00013 -0.00454 -0.00562 -0.01014 -0.00171 D34 3.14013 0.00009 0.00038 -0.00144 -0.00104 3.13909 D35 -3.13297 -0.00017 -0.00379 -0.00459 -0.00837 -3.14134 D36 -0.00126 0.00005 0.00114 -0.00041 0.00073 -0.00053 D37 -0.38843 0.00028 0.00163 0.01852 0.02025 -0.36819 D38 1.58018 0.00059 0.00536 0.02217 0.02775 1.60793 D39 -2.40122 0.00067 0.00991 0.02428 0.03415 -2.36707 D40 -2.52132 -0.00038 -0.00268 0.00186 -0.00099 -2.52231 D41 -0.55271 -0.00007 0.00105 0.00550 0.00652 -0.54620 D42 1.74908 0.00001 0.00559 0.00762 0.01291 1.76199 D43 1.63344 0.00229 0.01403 0.03598 0.04986 1.68330 D44 -2.68113 0.00260 0.01776 0.03962 0.05736 -2.62377 D45 -0.37934 0.00268 0.02230 0.04174 0.06376 -0.31558 D46 0.34563 0.00015 0.00479 -0.00297 0.00188 0.34751 D47 -1.61991 -0.00089 -0.00692 -0.01277 -0.01968 -1.63959 D48 2.37089 -0.00203 -0.01237 -0.02159 -0.03392 2.33698 D49 2.44492 0.00109 0.00737 0.00949 0.01690 2.46182 D50 0.47938 0.00006 -0.00433 -0.00030 -0.00466 0.47472 D51 -1.81300 -0.00108 -0.00979 -0.00913 -0.01890 -1.83189 D52 -1.76289 -0.00008 0.00592 -0.00486 0.00109 -1.76180 D53 2.55475 -0.00111 -0.00578 -0.01466 -0.02047 2.53428 D54 0.26238 -0.00226 -0.01124 -0.02348 -0.03471 0.22767 Item Value Threshold Converged? Maximum Force 0.005876 0.000450 NO RMS Force 0.001438 0.000300 NO Maximum Displacement 0.107666 0.001800 NO RMS Displacement 0.028428 0.001200 NO Predicted change in Energy=-8.631792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008779 0.062166 -0.066858 2 6 0 1.410153 0.022987 -0.070133 3 6 0 2.132510 1.210307 0.035991 4 6 0 1.440079 2.424734 0.156175 5 6 0 0.045779 2.452329 0.176246 6 6 0 -0.693933 1.262918 0.065148 7 6 0 -0.658528 -1.272062 -0.235232 8 6 0 2.006351 -1.337188 -0.185390 9 1 0 3.219336 1.198903 0.031941 10 1 0 2.001195 3.354422 0.238313 11 1 0 -0.476889 3.401754 0.280596 12 1 0 -1.780691 1.289823 0.083696 13 1 0 -1.549639 -1.399490 0.398571 14 1 0 2.837476 -1.483610 0.537899 15 16 0 0.647919 -2.435501 0.112980 16 8 0 0.627487 -2.789841 1.513986 17 8 0 0.632078 -3.492039 -0.873883 18 1 0 -1.013037 -1.381173 -1.277187 19 1 0 2.481134 -1.479443 -1.178189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419477 0.000000 3 C 2.431856 1.393841 0.000000 4 C 2.780407 2.412571 1.403117 0.000000 5 C 2.403114 2.797127 2.432434 1.394717 0.000000 6 C 1.388765 2.445998 2.827083 2.431483 1.405068 7 C 1.493549 2.446191 3.745079 4.268917 3.812670 8 C 2.456215 1.489568 2.560207 3.819606 4.281946 9 H 3.423837 2.160171 1.086893 2.164221 3.415167 10 H 3.869377 3.397489 2.157639 1.088999 2.154361 11 H 3.390089 3.885873 3.416319 2.155184 1.088797 12 H 2.160898 3.436571 3.914300 3.415646 2.167021 13 H 2.174238 3.317151 4.527773 4.860232 4.175081 14 H 3.294893 2.162588 2.829501 4.168163 4.839006 15 S 2.588809 2.580444 3.937239 4.924557 4.925186 16 O 3.322324 3.321746 4.522250 5.449380 5.441349 17 O 3.700589 3.688742 5.019086 6.059875 6.064819 18 H 2.134634 3.049672 4.281901 4.749446 4.234301 19 H 3.132296 2.152228 2.971620 4.255222 4.819157 6 7 8 9 10 6 C 0.000000 7 C 2.552960 0.000000 8 C 3.756974 2.666141 0.000000 9 H 3.913933 4.605961 2.819632 0.000000 10 H 3.415859 5.357493 4.710707 2.484496 0.000000 11 H 2.160590 4.705702 5.370401 4.310042 2.478897 12 H 1.087249 2.814999 4.616848 5.001122 4.311512 13 H 2.816348 1.100919 3.604158 5.443270 5.935805 14 H 4.498639 3.586715 1.111465 2.756390 4.918909 15 S 3.934610 1.783716 1.772189 4.452824 5.947291 16 O 4.502236 2.649009 2.626660 4.982391 6.423891 17 O 5.024907 2.646098 2.646891 5.433171 7.070041 18 H 2.982433 1.106008 3.211022 5.126753 5.814482 19 H 4.375783 3.284761 1.109642 3.030328 5.059947 11 12 13 14 15 11 H 0.000000 12 H 2.489764 0.000000 13 H 4.921042 2.717523 0.000000 14 H 5.909145 5.406079 4.390132 0.000000 15 S 5.947002 4.447138 2.446251 2.425038 0.000000 16 O 6.409114 4.948606 2.813735 2.746459 1.445265 17 O 7.077218 5.441012 3.279907 3.300105 1.445829 18 H 5.058709 3.094433 1.759671 4.258108 2.408931 19 H 5.891013 5.236825 4.328937 1.752700 2.437589 16 17 18 19 16 O 0.000000 17 O 2.488980 0.000000 18 H 3.530766 2.706439 0.000000 19 H 3.521499 2.749937 3.496954 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 0.692854 0.706189 -0.133006 2 6 0 0.680774 -0.713235 -0.134968 3 6 0 1.882460 -1.412686 -0.037453 4 6 0 3.084318 -0.697078 0.072905 5 6 0 3.085417 0.697511 0.091769 6 6 0 1.881270 1.414270 -0.010718 7 6 0 -0.654799 1.330185 -0.291590 8 6 0 -0.668604 -1.335408 -0.239347 9 1 0 1.891796 -2.499535 -0.040640 10 1 0 4.025162 -1.240260 0.148299 11 1 0 4.025452 1.238311 0.188449 12 1 0 1.887544 2.501359 0.006847 13 1 0 -0.794369 2.219244 0.342537 14 1 0 -0.793566 -2.168555 0.485638 15 16 0 -1.790355 0.002051 0.066481 16 8 0 -2.134269 0.016915 1.470153 17 8 0 -2.854538 -0.003144 -0.912248 18 1 0 -0.778650 1.681649 -1.332929 19 1 0 -0.809366 -1.813675 -1.230686 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273183 0.6857934 0.6097840 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7054767697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.011262 0.000681 -0.000122 Ang= -1.29 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) = -0.992404675634E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9971 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 -0.001903250 -0.004726597 -0.001254430 2 6 0.001074048 0.006010027 -0.000544100 3 6 -0.001082187 -0.001789893 0.000361095 4 6 0.000235544 0.000414467 0.000033680 5 6 -0.000977224 -0.000599598 0.000121402 6 6 0.002175126 0.003968615 0.000226670 7 6 0.004474538 0.000518332 0.000019630 8 6 0.004745694 0.002169363 0.001119743 9 1 0.000614984 -0.000084534 -0.000088656 10 1 0.000315809 0.000286422 0.000059449 11 1 -0.000298918 0.000218272 -0.000041374 12 1 -0.000233268 -0.000307980 -0.000216933 13 1 -0.001322365 -0.000561552 0.001316021 14 1 -0.000328200 -0.000049322 -0.000689422 15 16 -0.003171697 -0.002023142 0.002455152 16 8 -0.000447478 -0.001471463 -0.000122798 17 8 0.000250194 0.000541531 -0.001441461 18 1 -0.004079610 -0.001207078 -0.001616558 19 1 -0.000041739 -0.001305871 0.000302889 ------------------------------------------------------------------- Cartesian Forces: Max 0.006010027 RMS 0.001841415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004383675 RMS 0.000905964 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 DE= -1.12D-03 DEPred=-8.63D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 4.4849D+00 6.9062D-01 Trust test= 1.30D+00 RLast= 2.30D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01292 0.01718 0.01851 0.02083 0.02093 Eigenvalues --- 0.02133 0.02140 0.02188 0.02237 0.02510 Eigenvalues --- 0.03763 0.04939 0.05533 0.07877 0.08118 Eigenvalues --- 0.08821 0.09833 0.09941 0.11943 0.12275 Eigenvalues --- 0.12584 0.14964 0.15979 0.15999 0.16003 Eigenvalues --- 0.16108 0.20506 0.22007 0.22724 0.23980 Eigenvalues --- 0.24822 0.30097 0.33544 0.33657 0.33784 Eigenvalues --- 0.33868 0.34431 0.36579 0.36772 0.37101 Eigenvalues --- 0.37340 0.39402 0.39694 0.42445 0.44129 Eigenvalues --- 0.46456 0.47577 0.51039 0.53872 0.60281 Eigenvalues --- 1.07026 RFO step: Lambda=-3.97585597D-04 EMin= 1.29163783D-02 Quartic linear search produced a step of 0.57190. Iteration 1 RMS(Cart)= 0.02024924 RMS(Int)= 0.00026858 Iteration 2 RMS(Cart)= 0.00028793 RMS(Int)= 0.00007913 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68242 0.00173 0.00287 0.00158 0.00441 2.68683 R2 2.62438 0.00250 0.00238 0.00174 0.00415 2.62854 R3 2.82240 0.00151 -0.00765 0.00142 -0.00625 2.81614 R4 2.63398 -0.00131 -0.00094 -0.00190 -0.00285 2.63113 R5 2.81488 0.00226 -0.00068 0.00177 0.00107 2.81594 R6 2.65151 0.00036 -0.00065 0.00173 0.00106 2.65256 R7 2.05393 0.00062 -0.00067 0.00224 0.00158 2.05551 R8 2.63563 0.00039 -0.00348 0.00279 -0.00071 2.63493 R9 2.05791 0.00041 0.00136 0.00041 0.00177 2.05968 R10 2.65519 -0.00061 0.00159 -0.00123 0.00037 2.65556 R11 2.05753 0.00033 0.00006 0.00082 0.00088 2.05840 R12 2.05460 0.00022 -0.00378 0.00200 -0.00177 2.05283 R13 2.08043 0.00189 0.00108 0.00419 0.00527 2.08570 R14 3.37074 0.00016 -0.00091 0.00123 0.00036 3.37109 R15 2.09005 0.00295 0.00802 0.00345 0.01147 2.10152 R16 2.10036 -0.00069 -0.00480 -0.00126 -0.00606 2.09431 R17 3.34895 0.00438 0.00396 0.00718 0.01119 3.36014 R18 2.09692 -0.00012 -0.00274 0.00032 -0.00242 2.09450 R19 2.73116 0.00025 -0.00008 -0.00198 -0.00206 2.72909 R20 2.73222 0.00059 0.00288 -0.00102 0.00186 2.73408 A1 2.11443 -0.00291 -0.00034 -0.00825 -0.00873 2.10570 A2 1.99320 0.00149 0.00312 0.00596 0.00868 2.00188 A3 2.17545 0.00142 -0.00193 0.00226 0.00013 2.17558 A4 2.08790 0.00151 -0.00225 0.00583 0.00361 2.09151 A5 2.01029 -0.00121 -0.00210 -0.00166 -0.00394 2.00635 A6 2.18499 -0.00029 0.00436 -0.00418 0.00021 2.18520 A7 2.08065 0.00039 0.00260 -0.00007 0.00249 2.08314 A8 2.10481 -0.00028 -0.00033 -0.00085 -0.00117 2.10365 A9 2.09771 -0.00011 -0.00228 0.00094 -0.00131 2.09639 A10 2.10796 -0.00043 0.00027 -0.00266 -0.00243 2.10553 A11 2.08413 0.00009 -0.00145 0.00070 -0.00072 2.08341 A12 2.09108 0.00034 0.00117 0.00196 0.00316 2.09424 A13 2.10414 -0.00003 -0.00003 -0.00041 -0.00045 2.10369 A14 2.09270 0.00018 0.00109 0.00140 0.00250 2.09520 A15 2.08634 -0.00015 -0.00107 -0.00099 -0.00205 2.08429 A16 2.07111 0.00148 -0.00004 0.00567 0.00566 2.07676 A17 2.11315 -0.00108 0.00366 -0.00581 -0.00218 2.11097 A18 2.09893 -0.00040 -0.00360 0.00014 -0.00348 2.09545 A19 1.97211 0.00064 0.00363 0.00313 0.00663 1.97874 A20 1.81526 -0.00025 0.00427 -0.00237 0.00170 1.81696 A21 1.91110 0.00036 0.01787 -0.00587 0.01210 1.92320 A22 1.98774 -0.00051 0.00837 -0.00496 0.00338 1.99111 A23 1.84575 -0.00103 -0.01922 -0.01117 -0.03043 1.81532 A24 1.93299 0.00090 -0.01362 0.02228 0.00845 1.94145 A25 1.94898 0.00042 0.00401 0.00414 0.00804 1.95703 A26 1.81944 -0.00016 -0.00007 -0.00023 -0.00041 1.81903 A27 1.93643 0.00055 0.00464 0.00296 0.00760 1.94403 A28 1.96274 0.00019 0.00708 0.00224 0.00933 1.97207 A29 1.81872 -0.00014 -0.00589 -0.00079 -0.00668 1.81204 A30 1.98139 -0.00082 -0.00928 -0.00807 -0.01735 1.96404 A31 1.69545 0.00028 -0.00109 0.00344 0.00218 1.69762 A32 1.91644 0.00018 0.01132 0.00059 0.01196 1.92840 A33 1.91279 -0.00042 -0.01746 -0.00033 -0.01781 1.89497 A34 1.90285 0.00030 0.00139 0.00148 0.00286 1.90571 A35 1.92449 -0.00032 -0.00178 -0.00340 -0.00538 1.91910 A36 2.07412 0.00003 0.00634 -0.00094 0.00552 2.07964 D1 -0.02087 0.00003 0.00931 0.00646 0.01574 -0.00513 D2 3.11622 -0.00020 0.00205 0.00247 0.00448 3.12070 D3 3.10565 0.00016 0.03377 0.00430 0.03813 -3.13940 D4 -0.04044 -0.00008 0.02651 0.00032 0.02687 -0.01357 D5 0.01670 -0.00001 -0.00171 -0.00581 -0.00753 0.00917 D6 -3.12411 -0.00008 -0.00692 -0.00426 -0.01122 -3.13533 D7 -3.10819 -0.00014 -0.02900 -0.00344 -0.03233 -3.14052 D8 0.03419 -0.00021 -0.03421 -0.00189 -0.03602 -0.00183 D9 2.45073 -0.00040 -0.00723 -0.01328 -0.02062 2.43012 D10 0.28646 0.00003 -0.02239 -0.00738 -0.02992 0.25654 D11 -1.78014 -0.00105 -0.01718 -0.02921 -0.04660 -1.82673 D12 -0.70654 -0.00032 0.01828 -0.01562 0.00272 -0.70381 D13 -2.87081 0.00011 0.00313 -0.00972 -0.00658 -2.87739 D14 1.34578 -0.00097 0.00833 -0.03156 -0.02326 1.32252 D15 0.00965 -0.00002 -0.00917 -0.00303 -0.01223 -0.00258 D16 -3.13818 -0.00003 -0.01205 0.00109 -0.01101 3.13400 D17 -3.12696 0.00024 -0.00116 0.00137 0.00027 -3.12669 D18 0.00839 0.00023 -0.00404 0.00549 0.00150 0.00989 D19 -2.35255 0.00005 -0.02642 0.00237 -0.02400 -2.37655 D20 -0.22910 0.00041 -0.01582 0.00717 -0.00853 -0.23763 D21 1.90996 -0.00037 -0.02447 -0.00106 -0.02551 1.88445 D22 0.78425 -0.00019 -0.03411 -0.00184 -0.03594 0.74831 D23 2.90770 0.00017 -0.02351 0.00296 -0.02047 2.88723 D24 -1.23642 -0.00062 -0.03216 -0.00527 -0.03746 -1.27387 D25 0.00509 0.00003 0.00177 -0.00071 0.00105 0.00614 D26 -3.14055 0.00000 0.00013 0.00100 0.00113 -3.13942 D27 -3.13029 0.00004 0.00463 -0.00480 -0.00017 -3.13046 D28 0.00726 0.00001 0.00300 -0.00309 -0.00009 0.00717 D29 -0.00924 0.00000 0.00584 0.00135 0.00719 -0.00205 D30 3.13038 0.00002 0.00482 0.00214 0.00699 3.13737 D31 3.13642 0.00003 0.00748 -0.00036 0.00712 -3.13965 D32 -0.00714 0.00005 0.00647 0.00043 0.00691 -0.00023 D33 -0.00171 -0.00003 -0.00580 0.00186 -0.00390 -0.00561 D34 3.13909 0.00004 -0.00059 0.00033 -0.00024 3.13886 D35 -3.14134 -0.00005 -0.00479 0.00106 -0.00370 3.13814 D36 -0.00053 0.00001 0.00042 -0.00047 -0.00004 -0.00058 D37 -0.36819 0.00037 0.01158 0.01061 0.02218 -0.34600 D38 1.60793 0.00088 0.01587 0.01395 0.02989 1.63781 D39 -2.36707 0.00072 0.01953 0.01291 0.03239 -2.33468 D40 -2.52231 0.00005 -0.00056 0.01130 0.01070 -2.51161 D41 -0.54620 0.00056 0.00373 0.01464 0.01840 -0.52780 D42 1.76199 0.00040 0.00738 0.01360 0.02090 1.78289 D43 1.68330 0.00108 0.02852 0.01309 0.04152 1.72483 D44 -2.62377 0.00159 0.03281 0.01643 0.04923 -2.57454 D45 -0.31558 0.00143 0.03646 0.01539 0.05173 -0.26385 D46 0.34751 -0.00019 0.00108 -0.00950 -0.00839 0.33912 D47 -1.63959 -0.00060 -0.01126 -0.01207 -0.02333 -1.66293 D48 2.33698 -0.00063 -0.01940 -0.00930 -0.02869 2.30829 D49 2.46182 0.00032 0.00966 -0.00341 0.00631 2.46814 D50 0.47472 -0.00009 -0.00267 -0.00598 -0.00863 0.46609 D51 -1.83189 -0.00012 -0.01081 -0.00321 -0.01398 -1.84587 D52 -1.76180 -0.00030 0.00062 -0.00849 -0.00785 -1.76965 D53 2.53428 -0.00071 -0.01171 -0.01106 -0.02279 2.51150 D54 0.22767 -0.00074 -0.01985 -0.00829 -0.02814 0.19953 Item Value Threshold Converged? Maximum Force 0.004384 0.000450 NO RMS Force 0.000906 0.000300 NO Maximum Displacement 0.085972 0.001800 NO RMS Displacement 0.020242 0.001200 NO Predicted change in Energy=-3.748887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007437 0.059218 -0.080910 2 6 0 1.413995 0.027117 -0.074441 3 6 0 2.133072 1.212765 0.051096 4 6 0 1.440853 2.428388 0.166842 5 6 0 0.046771 2.455286 0.164305 6 6 0 -0.690020 1.264806 0.043228 7 6 0 -0.659782 -1.273625 -0.217978 8 6 0 2.012668 -1.332793 -0.187277 9 1 0 3.220649 1.200629 0.064463 10 1 0 2.003518 3.356886 0.263073 11 1 0 -0.480596 3.403691 0.258658 12 1 0 -1.775927 1.294407 0.044697 13 1 0 -1.545832 -1.396029 0.428627 14 1 0 2.853939 -1.478524 0.519309 15 16 0 0.651562 -2.435886 0.116452 16 8 0 0.648783 -2.813836 1.510291 17 8 0 0.619342 -3.470456 -0.894437 18 1 0 -1.058531 -1.401684 -1.248180 19 1 0 2.472974 -1.490364 -1.183149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421808 0.000000 3 C 2.435133 1.392333 0.000000 4 C 2.787811 2.413512 1.403675 0.000000 5 C 2.409193 2.796838 2.430911 1.394344 0.000000 6 C 1.390961 2.443890 2.823582 2.431013 1.405263 7 C 1.490239 2.452159 3.748942 4.273834 3.814465 8 C 2.455571 1.490133 2.559528 3.820845 4.282278 9 H 3.427023 2.158802 1.087727 2.164612 3.414328 10 H 3.877741 3.398354 2.158466 1.089936 2.156733 11 H 3.394802 3.886088 3.416796 2.156760 1.089261 12 H 2.160793 3.434504 3.909857 3.412991 2.164296 13 H 2.178080 3.322499 4.525779 4.859526 4.175989 14 H 3.303390 2.166318 2.825227 4.169533 4.845728 15 S 2.588199 2.585368 3.938502 4.928152 4.928654 16 O 3.349176 3.341847 4.532756 5.469291 5.471540 17 O 3.676042 3.679251 5.011783 6.049592 6.046751 18 H 2.145124 3.087478 4.325482 4.787344 4.253591 19 H 3.125471 2.157178 2.990953 4.271342 4.823924 6 7 8 9 10 6 C 0.000000 7 C 2.552015 0.000000 8 C 3.755686 2.673280 0.000000 9 H 3.911253 4.610797 2.817946 0.000000 10 H 3.417642 5.363414 4.711262 2.484008 0.000000 11 H 2.159883 4.704952 5.371173 4.311660 2.484559 12 H 1.086312 2.812396 4.616215 4.997496 4.311115 13 H 2.821523 1.103706 3.611960 5.440092 5.934265 14 H 4.506901 3.596082 1.108259 2.742121 4.916306 15 S 3.937046 1.783904 1.778110 4.452769 5.950251 16 O 4.536517 2.659229 2.633515 4.982052 6.439617 17 O 5.001636 2.630556 2.647836 5.431881 7.061755 18 H 2.985583 1.112078 3.250004 5.177495 5.856964 19 H 4.370296 3.285222 1.108364 3.058921 5.080135 11 12 13 14 15 11 H 0.000000 12 H 2.484500 0.000000 13 H 4.919444 2.727415 0.000000 14 H 5.918031 5.417570 4.401478 0.000000 15 S 5.950014 4.451173 2.450979 2.435015 0.000000 16 O 6.442028 4.990476 2.827810 2.761850 1.444174 17 O 7.056443 5.415091 3.277458 3.310573 1.446814 18 H 5.069142 3.074914 1.746189 4.293873 2.419962 19 H 5.895265 5.226444 4.330995 1.744602 2.429098 16 17 18 19 16 O 0.000000 17 O 2.492937 0.000000 18 H 3.538115 2.687045 0.000000 19 H 3.511960 2.727649 3.533217 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 0.689207 0.708953 -0.135217 2 6 0 0.684511 -0.712804 -0.146332 3 6 0 1.884625 -1.410331 -0.037819 4 6 0 3.087482 -0.696232 0.078376 5 6 0 3.087531 0.698033 0.093115 6 6 0 1.882276 1.413120 -0.010685 7 6 0 -0.656868 1.337063 -0.255103 8 6 0 -0.664384 -1.336206 -0.257471 9 1 0 1.893513 -2.498021 -0.037991 10 1 0 4.027286 -1.241995 0.161282 11 1 0 4.026248 1.242424 0.187658 12 1 0 1.890985 2.499296 0.004182 13 1 0 -0.791775 2.212502 0.403359 14 1 0 -0.788955 -2.188827 0.439492 15 16 0 -1.791313 -0.000544 0.070720 16 8 0 -2.159491 -0.022340 1.467004 17 8 0 -2.833355 0.024196 -0.932679 18 1 0 -0.799777 1.745996 -1.279343 19 1 0 -0.820027 -1.787098 -1.257943 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5186304 0.6850174 0.6091558 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5360810362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006863 0.001048 -0.000249 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) = -0.997187184352E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9971 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 -0.000793246 -0.000540623 0.000463038 2 6 -0.000890968 0.003040102 -0.000109821 3 6 -0.000262102 -0.000789183 -0.000167105 4 6 0.000415884 0.000269981 0.000013298 5 6 -0.000895431 -0.000800833 -0.000139497 6 6 0.002730076 0.002216442 -0.000470640 7 6 0.001459630 -0.000912381 -0.001568763 8 6 0.001794516 0.000571081 0.000904939 9 1 0.000309574 -0.000040410 -0.000166592 10 1 -0.000129848 -0.000128810 0.000003646 11 1 0.000001720 0.000061577 0.000056794 12 1 -0.000777720 -0.000435204 0.000047980 13 1 0.000306726 0.000089396 0.001704049 14 1 -0.000186667 -0.000064517 0.000577389 15 16 -0.002359341 -0.000207882 -0.000841691 16 8 -0.000782759 -0.001183772 -0.000003888 17 8 0.000962361 -0.000040125 -0.000163553 18 1 -0.001272452 -0.000760085 0.000490219 19 1 0.000370047 -0.000344755 -0.000629802 ------------------------------------------------------------------- Cartesian Forces: Max 0.003040102 RMS 0.000961592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001830443 RMS 0.000504240 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -4.78D-04 DEPred=-3.75D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 4.4849D+00 5.2155D-01 Trust test= 1.28D+00 RLast= 1.74D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01066 0.01744 0.01821 0.02083 0.02106 Eigenvalues --- 0.02133 0.02148 0.02189 0.02237 0.02531 Eigenvalues --- 0.03267 0.04940 0.05684 0.08004 0.08184 Eigenvalues --- 0.09111 0.09831 0.09964 0.11967 0.12323 Eigenvalues --- 0.12705 0.15182 0.15999 0.16002 0.16021 Eigenvalues --- 0.16083 0.21288 0.22009 0.22619 0.23720 Eigenvalues --- 0.24428 0.30427 0.33547 0.33659 0.33784 Eigenvalues --- 0.34063 0.34363 0.36376 0.36805 0.37102 Eigenvalues --- 0.37565 0.39483 0.39740 0.42595 0.44091 Eigenvalues --- 0.46429 0.47847 0.50373 0.54453 0.58940 Eigenvalues --- 1.06549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-7.46307420D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41161 -0.41161 Iteration 1 RMS(Cart)= 0.01509280 RMS(Int)= 0.00014506 Iteration 2 RMS(Cart)= 0.00015727 RMS(Int)= 0.00003648 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68683 -0.00014 0.00181 -0.00008 0.00172 2.68855 R2 2.62854 0.00039 0.00171 0.00112 0.00283 2.63136 R3 2.81614 0.00158 -0.00257 -0.00046 -0.00305 2.81309 R4 2.63113 -0.00065 -0.00117 -0.00101 -0.00219 2.62894 R5 2.81594 0.00133 0.00044 0.00245 0.00290 2.81885 R6 2.65256 -0.00007 0.00043 -0.00049 -0.00006 2.65251 R7 2.05551 0.00031 0.00065 0.00055 0.00120 2.05671 R8 2.63493 0.00015 -0.00029 -0.00051 -0.00080 2.63413 R9 2.05968 -0.00018 0.00073 -0.00060 0.00013 2.05982 R10 2.65556 -0.00090 0.00015 -0.00196 -0.00180 2.65376 R11 2.05840 0.00006 0.00036 0.00004 0.00040 2.05881 R12 2.05283 0.00077 -0.00073 0.00189 0.00116 2.05400 R13 2.08570 0.00074 0.00217 0.00120 0.00337 2.08907 R14 3.37109 -0.00065 0.00015 0.00146 0.00160 3.37269 R15 2.10152 0.00009 0.00472 -0.00165 0.00307 2.10459 R16 2.09431 0.00023 -0.00249 -0.00085 -0.00334 2.09096 R17 3.36014 0.00183 0.00461 0.00339 0.00802 3.36816 R18 2.09450 0.00077 -0.00099 0.00101 0.00002 2.09452 R19 2.72909 0.00031 -0.00085 0.00125 0.00040 2.72950 R20 2.73408 0.00012 0.00077 0.00095 0.00172 2.73580 A1 2.10570 -0.00130 -0.00359 -0.00485 -0.00845 2.09725 A2 2.00188 0.00005 0.00357 0.00119 0.00463 2.00651 A3 2.17558 0.00125 0.00005 0.00367 0.00374 2.17932 A4 2.09151 0.00092 0.00149 0.00279 0.00427 2.09578 A5 2.00635 -0.00036 -0.00162 -0.00026 -0.00194 2.00441 A6 2.18520 -0.00056 0.00009 -0.00247 -0.00234 2.18286 A7 2.08314 -0.00010 0.00102 0.00005 0.00105 2.08419 A8 2.10365 -0.00001 -0.00048 -0.00015 -0.00061 2.10303 A9 2.09639 0.00010 -0.00054 0.00010 -0.00043 2.09596 A10 2.10553 -0.00030 -0.00100 -0.00102 -0.00204 2.10349 A11 2.08341 0.00020 -0.00030 0.00086 0.00057 2.08398 A12 2.09424 0.00011 0.00130 0.00016 0.00147 2.09571 A13 2.10369 -0.00003 -0.00019 -0.00025 -0.00044 2.10324 A14 2.09520 -0.00002 0.00103 -0.00028 0.00075 2.09596 A15 2.08429 0.00005 -0.00084 0.00053 -0.00031 2.08398 A16 2.07676 0.00081 0.00233 0.00330 0.00562 2.08238 A17 2.11097 -0.00087 -0.00090 -0.00415 -0.00505 2.10592 A18 2.09545 0.00005 -0.00143 0.00086 -0.00057 2.09488 A19 1.97874 0.00000 0.00273 -0.00520 -0.00244 1.97630 A20 1.81696 0.00056 0.00070 0.00312 0.00366 1.82062 A21 1.92320 -0.00001 0.00498 0.01279 0.01781 1.94101 A22 1.99111 -0.00067 0.00139 -0.00719 -0.00577 1.98534 A23 1.81532 0.00013 -0.01252 0.00648 -0.00610 1.80922 A24 1.94145 -0.00002 0.00348 -0.00982 -0.00645 1.93500 A25 1.95703 -0.00004 0.00331 0.00307 0.00634 1.96337 A26 1.81903 0.00027 -0.00017 0.00187 0.00163 1.82066 A27 1.94403 0.00002 0.00313 -0.00210 0.00102 1.94505 A28 1.97207 -0.00002 0.00384 -0.00038 0.00346 1.97552 A29 1.81204 0.00020 -0.00275 0.00127 -0.00149 1.81055 A30 1.96404 -0.00044 -0.00714 -0.00389 -0.01104 1.95300 A31 1.69762 -0.00027 0.00090 -0.00025 0.00054 1.69816 A32 1.92840 -0.00033 0.00492 -0.00388 0.00107 1.92947 A33 1.89497 0.00083 -0.00733 0.00491 -0.00241 1.89256 A34 1.90571 0.00048 0.00118 0.00244 0.00364 1.90935 A35 1.91910 -0.00022 -0.00222 -0.00155 -0.00379 1.91531 A36 2.07964 -0.00045 0.00227 -0.00145 0.00083 2.08047 D1 -0.00513 0.00004 0.00648 0.00186 0.00835 0.00322 D2 3.12070 -0.00012 0.00184 0.00585 0.00768 3.12838 D3 -3.13940 -0.00004 0.01570 -0.00007 0.01564 -3.12376 D4 -0.01357 -0.00019 0.01106 0.00392 0.01497 0.00140 D5 0.00917 -0.00003 -0.00310 -0.00270 -0.00581 0.00336 D6 -3.13533 0.00002 -0.00462 -0.00111 -0.00573 -3.14107 D7 -3.14052 0.00005 -0.01331 -0.00059 -0.01387 3.12880 D8 -0.00183 0.00010 -0.01483 0.00100 -0.01379 -0.01562 D9 2.43012 -0.00053 -0.00849 -0.02074 -0.02931 2.40081 D10 0.25654 -0.00008 -0.01231 -0.01083 -0.02320 0.23334 D11 -1.82673 -0.00038 -0.01918 -0.00739 -0.02667 -1.85341 D12 -0.70381 -0.00059 0.00112 -0.02272 -0.02157 -0.72538 D13 -2.87739 -0.00015 -0.00271 -0.01281 -0.01546 -2.89285 D14 1.32252 -0.00044 -0.00957 -0.00936 -0.01893 1.30359 D15 -0.00258 -0.00003 -0.00503 0.00024 -0.00484 -0.00742 D16 3.13400 0.00002 -0.00453 0.00210 -0.00247 3.13153 D17 -3.12669 0.00014 0.00011 -0.00421 -0.00411 -3.13079 D18 0.00989 0.00019 0.00062 -0.00235 -0.00174 0.00816 D19 -2.37655 0.00046 -0.00988 0.00289 -0.00696 -2.38351 D20 -0.23763 0.00058 -0.00351 0.00535 0.00192 -0.23571 D21 1.88445 0.00023 -0.01050 0.00070 -0.00979 1.87466 D22 0.74831 0.00031 -0.01479 0.00718 -0.00761 0.74071 D23 2.88723 0.00043 -0.00843 0.00965 0.00128 2.88850 D24 -1.27387 0.00008 -0.01542 0.00500 -0.01043 -1.28430 D25 0.00614 0.00002 0.00043 -0.00144 -0.00103 0.00512 D26 -3.13942 0.00000 0.00046 -0.00163 -0.00116 -3.14058 D27 -3.13046 -0.00003 -0.00007 -0.00329 -0.00339 -3.13385 D28 0.00717 -0.00005 -0.00004 -0.00348 -0.00352 0.00364 D29 -0.00205 -0.00002 0.00296 0.00057 0.00354 0.00149 D30 3.13737 -0.00004 0.00288 0.00007 0.00297 3.14034 D31 -3.13965 0.00000 0.00293 0.00076 0.00368 -3.13597 D32 -0.00023 -0.00002 0.00285 0.00026 0.00311 0.00288 D33 -0.00561 0.00001 -0.00160 0.00148 -0.00009 -0.00571 D34 3.13886 -0.00003 -0.00010 -0.00008 -0.00016 3.13870 D35 3.13814 0.00004 -0.00152 0.00198 0.00047 3.13861 D36 -0.00058 -0.00001 -0.00002 0.00042 0.00041 -0.00017 D37 -0.34600 0.00047 0.00913 0.01247 0.02157 -0.32443 D38 1.63781 0.00078 0.01230 0.01389 0.02618 1.66400 D39 -2.33468 0.00058 0.01333 0.01286 0.02618 -2.30850 D40 -2.51161 0.00047 0.00440 0.02113 0.02553 -2.48608 D41 -0.52780 0.00078 0.00757 0.02255 0.03015 -0.49765 D42 1.78289 0.00059 0.00860 0.02152 0.03014 1.81303 D43 1.72483 0.00077 0.01709 0.02452 0.04155 1.76637 D44 -2.57454 0.00108 0.02026 0.02593 0.04616 -2.52838 D45 -0.26385 0.00089 0.02129 0.02490 0.04616 -0.21770 D46 0.33912 -0.00054 -0.00345 -0.01069 -0.01414 0.32498 D47 -1.66293 -0.00020 -0.00960 -0.00704 -0.01665 -1.67958 D48 2.30829 0.00019 -0.01181 -0.00584 -0.01766 2.29063 D49 2.46814 -0.00043 0.00260 -0.00591 -0.00329 2.46484 D50 0.46609 -0.00009 -0.00355 -0.00227 -0.00581 0.46029 D51 -1.84587 0.00030 -0.00576 -0.00106 -0.00681 -1.85269 D52 -1.76965 -0.00049 -0.00323 -0.00722 -0.01044 -1.78009 D53 2.51150 -0.00015 -0.00938 -0.00358 -0.01296 2.49854 D54 0.19953 0.00024 -0.01158 -0.00237 -0.01396 0.18556 Item Value Threshold Converged? Maximum Force 0.001830 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.063826 0.001800 NO RMS Displacement 0.015090 0.001200 NO Predicted change in Energy=-1.658177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008815 0.058452 -0.084266 2 6 0 1.413583 0.031242 -0.071143 3 6 0 2.132439 1.215063 0.059951 4 6 0 1.442068 2.432268 0.169587 5 6 0 0.048501 2.459616 0.153977 6 6 0 -0.686535 1.269465 0.030094 7 6 0 -0.661600 -1.273872 -0.205853 8 6 0 2.015469 -1.328984 -0.183394 9 1 0 3.220524 1.201141 0.080194 10 1 0 2.005514 3.359786 0.271339 11 1 0 -0.480203 3.408246 0.240735 12 1 0 -1.773012 1.299575 0.021505 13 1 0 -1.533918 -1.394708 0.462402 14 1 0 2.857842 -1.478361 0.518328 15 16 0 0.652551 -2.439555 0.109629 16 8 0 0.651267 -2.841852 1.496861 17 8 0 0.619951 -3.456112 -0.920641 18 1 0 -1.087694 -1.422414 -1.224043 19 1 0 2.472069 -1.489000 -1.180591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422719 0.000000 3 C 2.437932 1.391176 0.000000 4 C 2.793654 2.413232 1.403645 0.000000 5 C 2.413635 2.794840 2.429105 1.393923 0.000000 6 C 1.392456 2.440070 2.819657 2.429510 1.404310 7 C 1.488623 2.455169 3.751280 4.278066 3.817415 8 C 2.456121 1.491670 2.558334 3.821047 4.282087 9 H 3.429492 2.157916 1.088362 2.164848 3.413346 10 H 3.883656 3.398071 2.158850 1.090007 2.157309 11 H 3.398374 3.884308 3.415937 2.157016 1.089473 12 H 2.159622 3.430983 3.906554 3.411988 2.163597 13 H 2.176341 3.317494 4.518301 4.856746 4.177917 14 H 3.307966 2.170774 2.826809 4.173614 4.851063 15 S 2.591340 2.591657 3.943193 4.935747 4.936469 16 O 3.368595 3.360718 4.551608 5.495758 5.502020 17 O 3.667019 3.676022 5.006901 6.044625 6.039636 18 H 2.157785 3.114271 4.355936 4.816687 4.273177 19 H 3.122711 2.159260 2.994370 4.273199 4.821445 6 7 8 9 10 6 C 0.000000 7 C 2.554380 0.000000 8 C 3.754775 2.677730 0.000000 9 H 3.907977 4.612851 2.814812 0.000000 10 H 3.416837 5.367681 4.710780 2.484458 0.000000 11 H 2.159010 4.706864 5.371182 4.311897 2.486378 12 H 1.086928 2.812394 4.615614 4.994851 4.310934 13 H 2.828916 1.105488 3.608257 5.430399 5.930372 14 H 4.511267 3.598990 1.106490 2.739202 4.918855 15 S 3.944149 1.784752 1.782352 4.455336 5.957267 16 O 4.565528 2.661092 2.640658 4.995379 6.464998 17 O 4.994185 2.629727 2.648713 5.427215 7.056705 18 H 2.996665 1.113702 3.274339 5.210069 5.888425 19 H 4.364822 3.288811 1.108373 3.063760 5.082963 11 12 13 14 15 11 H 0.000000 12 H 2.483125 0.000000 13 H 4.922176 2.740569 0.000000 14 H 5.924401 5.422967 4.392913 0.000000 15 S 5.957944 4.457827 2.448837 2.440131 0.000000 16 O 6.474704 5.020480 2.817687 2.772293 1.444388 17 O 7.048300 5.406521 3.286540 3.315161 1.447725 18 H 5.084279 3.070876 1.744701 4.313495 2.416963 19 H 5.892291 5.219378 4.330849 1.742199 2.424638 16 17 18 19 16 O 0.000000 17 O 2.494516 0.000000 18 H 3.527337 2.672832 0.000000 19 H 3.509170 2.714304 3.560651 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 0.688602 0.711839 -0.131406 2 6 0 0.689182 -0.710833 -0.143041 3 6 0 1.887748 -1.408526 -0.033334 4 6 0 3.092098 -0.696449 0.079397 5 6 0 3.092198 0.697447 0.088038 6 6 0 1.887044 1.411066 -0.014128 7 6 0 -0.657075 1.340409 -0.231668 8 6 0 -0.659899 -1.337211 -0.255777 9 1 0 1.895163 -2.496862 -0.032083 10 1 0 4.031166 -1.243298 0.164388 11 1 0 4.031000 1.243047 0.177044 12 1 0 1.895936 2.497909 -0.003876 13 1 0 -0.789694 2.198433 0.452664 14 1 0 -0.787422 -2.194431 0.432142 15 16 0 -1.794486 -0.001621 0.069316 16 8 0 -2.185991 -0.032354 1.459293 17 8 0 -2.819422 0.028974 -0.952680 18 1 0 -0.821751 1.781160 -1.241100 19 1 0 -0.818706 -1.779441 -1.259621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5176561 0.6830659 0.6075473 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3631146418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001910 0.001010 -0.000150 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) = -0.999603561876E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9971 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 0.000306220 0.001807910 0.000477479 2 6 -0.001390721 -0.000214908 -0.000099510 3 6 0.000514572 -0.000002379 -0.000374894 4 6 0.000745199 0.000211706 0.000066857 5 6 -0.000888012 -0.000423268 -0.000144695 6 6 0.001450259 0.000064491 -0.000682473 7 6 0.000446210 -0.002730811 -0.001422308 8 6 -0.000445269 -0.000259217 0.000529279 9 1 0.000068013 -0.000022056 -0.000121759 10 1 -0.000196343 -0.000182602 -0.000051502 11 1 0.000071356 0.000012231 0.000060186 12 1 -0.000640438 -0.000288283 0.000129245 13 1 0.000680704 0.000467216 0.001372538 14 1 -0.000163512 0.000128390 0.001155398 15 16 -0.000948986 0.001160943 -0.001280908 16 8 -0.000699374 -0.000866529 -0.000556340 17 8 0.000955780 0.000350792 0.000609995 18 1 -0.000470102 0.000642510 0.001102608 19 1 0.000604447 0.000143863 -0.000769198 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730811 RMS 0.000779212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001005257 RMS 0.000412369 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -2.42D-04 DEPred=-1.66D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 4.4849D+00 3.9467D-01 Trust test= 1.46D+00 RLast= 1.32D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00666 0.01772 0.01800 0.02074 0.02092 Eigenvalues --- 0.02133 0.02140 0.02188 0.02236 0.02405 Eigenvalues --- 0.02896 0.05274 0.05685 0.07975 0.08146 Eigenvalues --- 0.09138 0.09831 0.10350 0.11996 0.12327 Eigenvalues --- 0.12629 0.14680 0.15955 0.15999 0.16002 Eigenvalues --- 0.16057 0.21498 0.22006 0.22736 0.24178 Eigenvalues --- 0.24231 0.30798 0.33557 0.33657 0.33795 Eigenvalues --- 0.33867 0.34331 0.36346 0.36853 0.37263 Eigenvalues --- 0.38285 0.39593 0.39996 0.42710 0.44405 Eigenvalues --- 0.46359 0.48453 0.51032 0.54348 0.63954 Eigenvalues --- 1.06147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-6.12775538D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61317 -0.41869 -0.19448 Iteration 1 RMS(Cart)= 0.02163293 RMS(Int)= 0.00028839 Iteration 2 RMS(Cart)= 0.00031761 RMS(Int)= 0.00006798 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68855 -0.00083 0.00191 -0.00095 0.00094 2.68949 R2 2.63136 -0.00083 0.00254 -0.00078 0.00175 2.63311 R3 2.81309 0.00100 -0.00309 0.00190 -0.00123 2.81186 R4 2.62894 0.00016 -0.00189 0.00024 -0.00166 2.62728 R5 2.81885 -0.00015 0.00199 -0.00072 0.00130 2.82015 R6 2.65251 -0.00001 0.00017 -0.00016 0.00002 2.65253 R7 2.05671 0.00007 0.00104 0.00016 0.00120 2.05791 R8 2.63413 0.00061 -0.00063 0.00066 0.00005 2.63419 R9 2.05982 -0.00026 0.00043 -0.00072 -0.00029 2.05952 R10 2.65376 -0.00040 -0.00103 -0.00096 -0.00198 2.65178 R11 2.05881 -0.00002 0.00042 -0.00004 0.00038 2.05919 R12 2.05400 0.00063 0.00037 0.00168 0.00205 2.05605 R13 2.08907 0.00024 0.00309 0.00170 0.00479 2.09386 R14 3.37269 -0.00101 0.00105 -0.00265 -0.00163 3.37106 R15 2.10459 -0.00091 0.00411 -0.00098 0.00313 2.10772 R16 2.09096 0.00059 -0.00323 0.00049 -0.00273 2.08823 R17 3.36816 -0.00019 0.00709 0.00073 0.00786 3.37601 R18 2.09452 0.00092 -0.00046 0.00235 0.00189 2.09641 R19 2.72950 -0.00029 -0.00015 -0.00001 -0.00016 2.72934 R20 2.73580 -0.00070 0.00142 -0.00061 0.00081 2.73661 A1 2.09725 0.00015 -0.00688 -0.00108 -0.00794 2.08931 A2 2.00651 -0.00044 0.00452 0.00042 0.00471 2.01122 A3 2.17932 0.00029 0.00232 0.00072 0.00316 2.18248 A4 2.09578 0.00032 0.00332 0.00117 0.00450 2.10028 A5 2.00441 0.00018 -0.00195 0.00129 -0.00080 2.00361 A6 2.18286 -0.00050 -0.00140 -0.00240 -0.00368 2.17918 A7 2.08419 -0.00035 0.00113 -0.00054 0.00054 2.08473 A8 2.10303 0.00014 -0.00060 0.00026 -0.00032 2.10271 A9 2.09596 0.00021 -0.00052 0.00028 -0.00022 2.09574 A10 2.10349 -0.00019 -0.00172 -0.00048 -0.00222 2.10127 A11 2.08398 0.00017 0.00021 0.00053 0.00075 2.08473 A12 2.09571 0.00002 0.00152 -0.00005 0.00147 2.09718 A13 2.10324 -0.00004 -0.00036 0.00000 -0.00036 2.10288 A14 2.09596 -0.00006 0.00095 -0.00036 0.00059 2.09655 A15 2.08398 0.00009 -0.00059 0.00035 -0.00023 2.08375 A16 2.08238 0.00011 0.00455 0.00094 0.00545 2.08783 A17 2.10592 -0.00035 -0.00352 -0.00187 -0.00537 2.10055 A18 2.09488 0.00024 -0.00103 0.00094 -0.00008 2.09480 A19 1.97630 -0.00011 -0.00021 0.00017 0.00006 1.97636 A20 1.82062 0.00035 0.00257 0.00190 0.00410 1.82472 A21 1.94101 -0.00070 0.01328 -0.00510 0.00816 1.94918 A22 1.98534 -0.00035 -0.00288 -0.00460 -0.00735 1.97799 A23 1.80922 0.00023 -0.00966 -0.00609 -0.01578 1.79345 A24 1.93500 0.00055 -0.00231 0.01413 0.01167 1.94667 A25 1.96337 -0.00023 0.00545 0.00147 0.00691 1.97028 A26 1.82066 0.00025 0.00092 0.00165 0.00238 1.82304 A27 1.94505 -0.00022 0.00210 -0.00348 -0.00137 1.94368 A28 1.97552 -0.00005 0.00393 -0.00105 0.00288 1.97840 A29 1.81055 0.00028 -0.00221 0.00201 -0.00023 1.81032 A30 1.95300 -0.00006 -0.01014 -0.00083 -0.01095 1.94205 A31 1.69816 -0.00011 0.00075 0.00240 0.00288 1.70104 A32 1.92947 -0.00046 0.00298 -0.00384 -0.00082 1.92865 A33 1.89256 0.00093 -0.00494 0.00565 0.00077 1.89333 A34 1.90935 0.00049 0.00279 0.00232 0.00518 1.91454 A35 1.91531 -0.00032 -0.00337 -0.00229 -0.00563 1.90968 A36 2.08047 -0.00047 0.00158 -0.00315 -0.00159 2.07889 D1 0.00322 -0.00004 0.00818 -0.00034 0.00784 0.01106 D2 3.12838 -0.00019 0.00558 0.00357 0.00911 3.13749 D3 -3.12376 -0.00008 0.01701 -0.00491 0.01208 -3.11167 D4 0.00140 -0.00023 0.01441 -0.00101 0.01335 0.01476 D5 0.00336 0.00005 -0.00503 -0.00155 -0.00658 -0.00322 D6 -3.14107 0.00009 -0.00570 -0.00046 -0.00615 3.13597 D7 3.12880 0.00009 -0.01479 0.00350 -0.01127 3.11753 D8 -0.01562 0.00013 -0.01546 0.00459 -0.01084 -0.02646 D9 2.40081 -0.00041 -0.02198 -0.01534 -0.03744 2.36337 D10 0.23334 -0.00015 -0.02005 -0.01104 -0.03117 0.20217 D11 -1.85341 -0.00065 -0.02542 -0.02635 -0.05190 -1.90531 D12 -0.72538 -0.00045 -0.01270 -0.02015 -0.03283 -0.75821 D13 -2.89285 -0.00019 -0.01076 -0.01585 -0.02656 -2.91942 D14 1.30359 -0.00069 -0.01613 -0.03116 -0.04730 1.25629 D15 -0.00742 0.00000 -0.00535 0.00190 -0.00350 -0.01092 D16 3.13153 0.00003 -0.00365 0.00278 -0.00092 3.13061 D17 -3.13079 0.00016 -0.00247 -0.00247 -0.00494 -3.13574 D18 0.00816 0.00018 -0.00077 -0.00159 -0.00237 0.00579 D19 -2.38351 0.00058 -0.00894 0.01214 0.00323 -2.38029 D20 -0.23571 0.00056 -0.00048 0.01279 0.01238 -0.22333 D21 1.87466 0.00052 -0.01096 0.01094 -0.00002 1.87465 D22 0.74071 0.00044 -0.01165 0.01631 0.00465 0.74536 D23 2.88850 0.00041 -0.00320 0.01696 0.01381 2.90231 D24 -1.28430 0.00038 -0.01368 0.01512 0.00141 -1.28289 D25 0.00512 0.00004 -0.00043 -0.00159 -0.00204 0.00307 D26 -3.14058 0.00001 -0.00049 -0.00099 -0.00148 3.14112 D27 -3.13385 0.00001 -0.00211 -0.00246 -0.00461 -3.13845 D28 0.00364 -0.00001 -0.00218 -0.00186 -0.00405 -0.00041 D29 0.00149 -0.00004 0.00357 -0.00032 0.00326 0.00475 D30 3.14034 -0.00006 0.00318 0.00029 0.00350 -3.13935 D31 -3.13597 -0.00001 0.00364 -0.00093 0.00269 -3.13328 D32 0.00288 -0.00004 0.00325 -0.00032 0.00293 0.00581 D33 -0.00571 -0.00001 -0.00082 0.00189 0.00111 -0.00460 D34 3.13870 -0.00005 -0.00014 0.00080 0.00069 3.13939 D35 3.13861 0.00002 -0.00043 0.00128 0.00087 3.13949 D36 -0.00017 -0.00002 0.00024 0.00020 0.00045 0.00028 D37 -0.32443 0.00044 0.01754 0.01624 0.03372 -0.29071 D38 1.66400 0.00080 0.02187 0.01877 0.04058 1.70458 D39 -2.30850 0.00057 0.02235 0.01612 0.03845 -2.27005 D40 -2.48608 0.00055 0.01774 0.01747 0.03521 -2.45087 D41 -0.49765 0.00090 0.02206 0.02000 0.04207 -0.45558 D42 1.81303 0.00067 0.02255 0.01735 0.03994 1.85297 D43 1.76637 0.00010 0.03355 0.01855 0.05206 1.81843 D44 -2.52838 0.00046 0.03788 0.02107 0.05892 -2.46946 D45 -0.21770 0.00023 0.03836 0.01842 0.05678 -0.16091 D46 0.32498 -0.00055 -0.01030 -0.01668 -0.02697 0.29801 D47 -1.67958 -0.00015 -0.01475 -0.01422 -0.02896 -1.70854 D48 2.29063 0.00033 -0.01641 -0.01005 -0.02649 2.26415 D49 2.46484 -0.00070 -0.00079 -0.01436 -0.01514 2.44970 D50 0.46029 -0.00030 -0.00524 -0.01190 -0.01713 0.44316 D51 -1.85269 0.00019 -0.00690 -0.00774 -0.01465 -1.86734 D52 -1.78009 -0.00042 -0.00793 -0.01306 -0.02097 -1.80106 D53 2.49854 -0.00002 -0.01238 -0.01061 -0.02297 2.47557 D54 0.18556 0.00047 -0.01403 -0.00644 -0.02049 0.16507 Item Value Threshold Converged? Maximum Force 0.001005 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.090215 0.001800 NO RMS Displacement 0.021631 0.001200 NO Predicted change in Energy=-1.896196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009396 0.056944 -0.083306 2 6 0 1.413513 0.034724 -0.063754 3 6 0 2.132559 1.217393 0.067359 4 6 0 1.443718 2.436324 0.167159 5 6 0 0.050312 2.463327 0.139030 6 6 0 -0.682476 1.272894 0.016390 7 6 0 -0.663257 -1.275550 -0.188156 8 6 0 2.019839 -1.324622 -0.171843 9 1 0 3.221150 1.202009 0.092844 10 1 0 2.007368 3.363373 0.270381 11 1 0 -0.479910 3.412286 0.214737 12 1 0 -1.769918 1.302535 -0.002707 13 1 0 -1.517183 -1.399384 0.506961 14 1 0 2.857234 -1.478963 0.532479 15 16 0 0.653939 -2.444631 0.095572 16 8 0 0.649729 -2.887678 1.470236 17 8 0 0.626948 -3.432384 -0.963089 18 1 0 -1.135434 -1.425326 -1.187477 19 1 0 2.481266 -1.483276 -1.168145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423217 0.000000 3 C 2.440760 1.390296 0.000000 4 C 2.799236 2.412865 1.403658 0.000000 5 C 2.417370 2.792410 2.427600 1.393951 0.000000 6 C 1.393381 2.435706 2.816044 2.428375 1.403264 7 C 1.487974 2.458712 3.754548 4.282943 3.820397 8 C 2.456493 1.492359 2.555731 3.819889 4.280682 9 H 3.432001 2.157459 1.088998 2.165253 3.412809 10 H 3.889075 3.397678 2.159195 1.089851 2.158102 11 H 3.401254 3.882078 3.415299 2.157570 1.089674 12 H 2.158108 3.427143 3.904034 3.412006 2.163507 13 H 2.177780 3.312304 4.512359 4.857474 4.184847 14 H 3.309950 2.175102 2.830516 4.178631 4.855436 15 S 2.594203 2.597987 3.949371 4.944956 4.945129 16 O 3.393927 3.387761 4.584589 5.538360 5.546591 17 O 3.654362 3.667196 4.994908 6.032106 6.025494 18 H 2.164319 3.145096 4.386154 4.837293 4.276357 19 H 3.122907 2.159652 2.990263 4.268817 4.816006 6 7 8 9 10 6 C 0.000000 7 C 2.556712 0.000000 8 C 3.753003 2.683593 0.000000 9 H 3.905018 4.615828 2.810173 0.000000 10 H 3.416120 5.372346 4.708824 2.485213 0.000000 11 H 2.158094 4.708688 5.369961 4.312542 2.488380 12 H 1.088013 2.811693 4.614414 4.992994 4.311556 13 H 2.842264 1.108022 3.602344 5.421304 5.929779 14 H 4.513160 3.599242 1.105043 2.741045 4.923331 15 S 3.951236 1.783887 1.786508 4.459660 5.966175 16 O 4.604216 2.659540 2.648918 5.023441 6.508339 17 O 4.981327 2.630035 2.647428 5.415023 7.043389 18 H 2.989123 1.115359 3.316233 5.246135 5.910515 19 H 4.359915 3.300235 1.109371 3.057495 5.077789 11 12 13 14 15 11 H 0.000000 12 H 2.482428 0.000000 13 H 4.930871 2.761160 0.000000 14 H 5.929738 5.425283 4.375215 0.000000 15 S 5.966848 4.463854 2.444494 2.444977 0.000000 16 O 6.522416 5.057880 2.799719 2.781537 1.444303 17 O 7.032916 5.393215 3.300218 3.320655 1.448153 18 H 5.079212 3.040966 1.737102 4.347703 2.426324 19 H 5.886208 5.214552 4.335967 1.741692 2.420807 16 17 18 19 16 O 0.000000 17 O 2.493651 0.000000 18 H 3.519762 2.680415 0.000000 19 H 3.505414 2.698067 3.617216 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 0.688468 0.714036 -0.121577 2 6 0 0.694281 -0.709132 -0.131943 3 6 0 1.891923 -1.407261 -0.026146 4 6 0 3.097979 -0.696715 0.077823 5 6 0 3.097448 0.697236 0.078950 6 6 0 1.891851 1.408771 -0.018020 7 6 0 -0.657453 1.343496 -0.201222 8 6 0 -0.653846 -1.339797 -0.241258 9 1 0 1.898080 -2.496238 -0.023566 10 1 0 4.036769 -1.243979 0.161202 11 1 0 4.036483 1.244399 0.157775 12 1 0 1.900027 2.496747 -0.014359 13 1 0 -0.791768 2.180034 0.512834 14 1 0 -0.785470 -2.194673 0.446479 15 16 0 -1.797946 -0.002206 0.064519 16 8 0 -2.228699 -0.035599 1.442688 17 8 0 -2.795451 0.027470 -0.984885 18 1 0 -0.825360 1.833487 -1.189019 19 1 0 -0.812325 -1.783261 -1.245712 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5180455 0.6808840 0.6055160 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1790261940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000830 0.001768 -0.000172 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) = -0.100202531238 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9971 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 0.001365262 0.003293415 0.000796820 2 6 -0.001587452 -0.002912710 0.000068985 3 6 0.001027990 0.000890644 -0.000515850 4 6 0.000728988 -0.000013461 0.000068897 5 6 -0.000550389 0.000043997 -0.000177573 6 6 -0.000301988 -0.001615651 -0.000752993 7 6 -0.001510291 -0.002985712 -0.001233827 8 6 -0.002454167 -0.001411146 -0.000244622 9 1 -0.000207045 -0.000020756 -0.000055918 10 1 -0.000228354 -0.000156350 -0.000082979 11 1 0.000155176 -0.000038902 0.000078749 12 1 -0.000284698 -0.000069034 0.000228528 13 1 0.001416912 0.001038946 0.001233471 14 1 -0.000234044 0.000335899 0.001568426 15 16 0.000468347 0.002210167 -0.002391054 16 8 -0.000542457 -0.000382960 -0.000518692 17 8 0.000774024 0.000475113 0.000918564 18 1 0.001205677 0.000819162 0.001490255 19 1 0.000758511 0.000499338 -0.000479185 ------------------------------------------------------------------- Cartesian Forces: Max 0.003293415 RMS 0.001166333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002220832 RMS 0.000568043 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -2.42D-04 DEPred=-1.90D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 4.4849D+00 5.5444D-01 Trust test= 1.28D+00 RLast= 1.85D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00439 0.01755 0.01799 0.02074 0.02091 Eigenvalues --- 0.02133 0.02138 0.02188 0.02236 0.02289 Eigenvalues --- 0.02881 0.05189 0.06038 0.07926 0.08053 Eigenvalues --- 0.09014 0.09829 0.10426 0.12033 0.12368 Eigenvalues --- 0.12503 0.14507 0.15966 0.16000 0.16004 Eigenvalues --- 0.16094 0.21248 0.22007 0.22847 0.24200 Eigenvalues --- 0.25628 0.31148 0.33556 0.33657 0.33801 Eigenvalues --- 0.33852 0.34459 0.36360 0.36878 0.37330 Eigenvalues --- 0.38298 0.39632 0.40382 0.42689 0.44523 Eigenvalues --- 0.46355 0.48219 0.51847 0.54155 0.71005 Eigenvalues --- 1.06821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-7.07093546D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.50960 -1.45553 -0.72731 0.67325 Iteration 1 RMS(Cart)= 0.03492547 RMS(Int)= 0.00066185 Iteration 2 RMS(Cart)= 0.00079783 RMS(Int)= 0.00012601 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00012601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68949 -0.00136 -0.00145 0.00073 -0.00066 2.68883 R2 2.63311 -0.00144 0.00000 0.00104 0.00101 2.63412 R3 2.81186 0.00015 0.00219 -0.00189 0.00039 2.81225 R4 2.62728 0.00090 -0.00071 0.00167 0.00094 2.62822 R5 2.82015 -0.00100 0.00140 -0.00143 -0.00002 2.82013 R6 2.65253 0.00001 -0.00068 0.00066 0.00001 2.65254 R7 2.05791 -0.00021 0.00082 -0.00045 0.00037 2.05827 R8 2.63419 0.00072 0.00051 0.00152 0.00208 2.63626 R9 2.05952 -0.00026 -0.00163 0.00077 -0.00086 2.05866 R10 2.65178 0.00011 -0.00333 0.00145 -0.00186 2.64992 R11 2.05919 -0.00010 0.00000 0.00020 0.00021 2.05939 R12 2.05605 0.00028 0.00435 -0.00133 0.00302 2.05907 R13 2.09386 -0.00043 0.00386 0.00085 0.00471 2.09857 R14 3.37106 -0.00135 -0.00262 -0.00181 -0.00451 3.36655 R15 2.10772 -0.00196 -0.00283 -0.00041 -0.00324 2.10448 R16 2.08823 0.00078 -0.00023 -0.00046 -0.00069 2.08754 R17 3.37601 -0.00222 0.00476 -0.00069 0.00399 3.38000 R18 2.09641 0.00067 0.00447 -0.00067 0.00380 2.10021 R19 2.72934 -0.00037 0.00117 -0.00017 0.00100 2.73034 R20 2.73661 -0.00101 0.00006 -0.00091 -0.00085 2.73576 A1 2.08931 0.00148 -0.00657 0.00271 -0.00377 2.08554 A2 2.01122 -0.00098 0.00152 0.00121 0.00269 2.01390 A3 2.18248 -0.00051 0.00488 -0.00397 0.00118 2.18366 A4 2.10028 -0.00043 0.00459 -0.00186 0.00277 2.10305 A5 2.00361 0.00059 0.00134 0.00109 0.00218 2.00579 A6 2.17918 -0.00016 -0.00582 0.00081 -0.00485 2.17434 A7 2.08473 -0.00044 -0.00080 0.00026 -0.00056 2.08417 A8 2.10271 0.00019 0.00027 -0.00044 -0.00017 2.10255 A9 2.09574 0.00025 0.00053 0.00018 0.00072 2.09646 A10 2.10127 0.00005 -0.00182 0.00069 -0.00108 2.10019 A11 2.08473 0.00009 0.00165 -0.00034 0.00129 2.08601 A12 2.09718 -0.00014 0.00017 -0.00035 -0.00020 2.09698 A13 2.10288 -0.00004 -0.00027 -0.00006 -0.00029 2.10258 A14 2.09655 -0.00010 -0.00075 0.00003 -0.00074 2.09581 A15 2.08375 0.00015 0.00101 0.00003 0.00103 2.08478 A16 2.08783 -0.00063 0.00472 -0.00174 0.00294 2.09077 A17 2.10055 0.00026 -0.00692 0.00230 -0.00459 2.09596 A18 2.09480 0.00037 0.00220 -0.00057 0.00165 2.09646 A19 1.97636 -0.00054 -0.00451 -0.00568 -0.01012 1.96624 A20 1.82472 0.00040 0.00524 0.00066 0.00551 1.83023 A21 1.94918 -0.00068 0.00514 0.00297 0.00808 1.95726 A22 1.97799 -0.00002 -0.01368 -0.00050 -0.01399 1.96400 A23 1.79345 0.00078 -0.00366 0.00244 -0.00118 1.79227 A24 1.94667 0.00001 0.01158 0.00013 0.01180 1.95847 A25 1.97028 -0.00042 0.00536 -0.00016 0.00550 1.97578 A26 1.82304 0.00022 0.00395 -0.00011 0.00341 1.82645 A27 1.94368 -0.00033 -0.00713 -0.00078 -0.00773 1.93595 A28 1.97840 -0.00007 -0.00174 -0.00072 -0.00238 1.97602 A29 1.81032 0.00030 0.00407 0.00013 0.00415 1.81447 A30 1.94205 0.00028 -0.00545 0.00167 -0.00358 1.93847 A31 1.70104 -0.00001 0.00291 0.00323 0.00561 1.70665 A32 1.92865 -0.00061 -0.00923 -0.00300 -0.01209 1.91655 A33 1.89333 0.00093 0.01302 -0.00003 0.01323 1.90655 A34 1.91454 0.00026 0.00610 -0.00032 0.00600 1.92054 A35 1.90968 -0.00019 -0.00508 -0.00080 -0.00575 1.90394 A36 2.07889 -0.00031 -0.00606 0.00128 -0.00491 2.07398 D1 0.01106 -0.00006 0.00169 -0.00089 0.00066 0.01173 D2 3.13749 -0.00012 0.01115 0.00213 0.01323 -3.13246 D3 -3.11167 -0.00008 -0.00659 0.00163 -0.00508 -3.11675 D4 0.01476 -0.00015 0.00288 0.00464 0.00750 0.02225 D5 -0.00322 0.00007 -0.00518 0.00166 -0.00340 -0.00662 D6 3.13597 0.00014 -0.00203 0.00116 -0.00083 3.13515 D7 3.11753 0.00010 0.00400 -0.00105 0.00295 3.12048 D8 -0.02646 0.00016 0.00715 -0.00155 0.00552 -0.02094 D9 2.36337 -0.00036 -0.04422 -0.01761 -0.06175 2.30162 D10 0.20217 -0.00029 -0.02817 -0.01404 -0.04221 0.15996 D11 -1.90531 -0.00018 -0.04842 -0.01621 -0.06445 -1.96976 D12 -0.75821 -0.00041 -0.05256 -0.01502 -0.06780 -0.82601 D13 -2.91942 -0.00034 -0.03651 -0.01146 -0.04825 -2.96767 D14 1.25629 -0.00022 -0.05676 -0.01362 -0.07049 1.18580 D15 -0.01092 0.00000 0.00269 -0.00009 0.00276 -0.00816 D16 3.13061 0.00002 0.00589 -0.00068 0.00531 3.13592 D17 -3.13574 0.00007 -0.00787 -0.00342 -0.01116 3.13629 D18 0.00579 0.00009 -0.00467 -0.00401 -0.00861 -0.00282 D19 -2.38029 0.00063 0.02065 0.00843 0.02909 -2.35119 D20 -0.22333 0.00045 0.02454 0.00737 0.03175 -0.19158 D21 1.87465 0.00074 0.01662 0.00889 0.02547 1.90012 D22 0.74536 0.00056 0.03081 0.01157 0.04233 0.78769 D23 2.90231 0.00037 0.03470 0.01051 0.04498 2.94730 D24 -1.28289 0.00067 0.02678 0.01203 0.03870 -1.24419 D25 0.00307 0.00005 -0.00385 0.00029 -0.00349 -0.00042 D26 3.14112 0.00003 -0.00306 0.00101 -0.00206 3.13906 D27 -3.13845 0.00003 -0.00703 0.00088 -0.00603 3.13870 D28 -0.00041 0.00000 -0.00624 0.00160 -0.00459 -0.00500 D29 0.00475 -0.00003 0.00027 0.00051 0.00074 0.00549 D30 -3.13935 -0.00009 0.00074 0.00012 0.00079 -3.13856 D31 -3.13328 -0.00001 -0.00052 -0.00021 -0.00071 -3.13398 D32 0.00581 -0.00007 -0.00006 -0.00060 -0.00065 0.00516 D33 -0.00460 -0.00003 0.00430 -0.00150 0.00273 -0.00186 D34 3.13939 -0.00009 0.00119 -0.00100 0.00017 3.13955 D35 3.13949 0.00002 0.00384 -0.00111 0.00268 -3.14102 D36 0.00028 -0.00004 0.00073 -0.00061 0.00012 0.00040 D37 -0.29071 0.00043 0.03714 0.01572 0.05296 -0.23775 D38 1.70458 0.00052 0.04256 0.01594 0.05843 1.76301 D39 -2.27005 0.00037 0.03765 0.01524 0.05296 -2.21709 D40 -2.45087 0.00084 0.04734 0.02262 0.07001 -2.38086 D41 -0.45558 0.00092 0.05276 0.02284 0.07548 -0.38010 D42 1.85297 0.00078 0.04785 0.02214 0.07001 1.92298 D43 1.81843 -0.00014 0.05288 0.01977 0.07275 1.89118 D44 -2.46946 -0.00005 0.05830 0.01999 0.07822 -2.39125 D45 -0.16091 -0.00020 0.05339 0.01929 0.07275 -0.08817 D46 0.29801 -0.00057 -0.03583 -0.01351 -0.04936 0.24864 D47 -1.70854 0.00003 -0.02892 -0.01156 -0.04042 -1.74896 D48 2.26415 0.00040 -0.02163 -0.01236 -0.03406 2.23008 D49 2.44970 -0.00098 -0.02728 -0.01421 -0.04161 2.40810 D50 0.44316 -0.00038 -0.02037 -0.01226 -0.03266 0.41050 D51 -1.86734 -0.00001 -0.01308 -0.01306 -0.02631 -1.89365 D52 -1.80106 -0.00046 -0.02695 -0.01339 -0.04030 -1.84137 D53 2.47557 0.00015 -0.02003 -0.01144 -0.03135 2.44422 D54 0.16507 0.00051 -0.01274 -0.01224 -0.02500 0.14007 Item Value Threshold Converged? Maximum Force 0.002221 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.136799 0.001800 NO RMS Displacement 0.034906 0.001200 NO Predicted change in Energy=-7.313531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010027 0.056198 -0.071183 2 6 0 1.412466 0.035778 -0.045667 3 6 0 2.133363 1.219479 0.070380 4 6 0 1.445533 2.440299 0.152604 5 6 0 0.051175 2.467068 0.117803 6 6 0 -0.680342 1.275854 0.007007 7 6 0 -0.665693 -1.276438 -0.165311 8 6 0 2.023856 -1.321757 -0.147652 9 1 0 3.222146 1.202846 0.095173 10 1 0 2.008426 3.368321 0.245930 11 1 0 -0.478611 3.417436 0.179089 12 1 0 -1.769329 1.303270 -0.017744 13 1 0 -1.482444 -1.404686 0.576119 14 1 0 2.839908 -1.487236 0.578288 15 16 0 0.653496 -2.451907 0.062195 16 8 0 0.631205 -2.957095 1.415646 17 8 0 0.645917 -3.395782 -1.035479 18 1 0 -1.192411 -1.417445 -1.136334 19 1 0 2.511366 -1.464208 -1.136194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422868 0.000000 3 C 2.442823 1.390794 0.000000 4 C 2.802262 2.412908 1.403664 0.000000 5 C 2.419041 2.791238 2.427805 1.395050 0.000000 6 C 1.393914 2.433189 2.814984 2.428266 1.402278 7 C 1.488179 2.460685 3.757642 4.286313 3.822028 8 C 2.457902 1.492347 2.552922 3.818072 4.279852 9 H 3.433573 2.157969 1.089192 2.165858 3.413771 10 H 3.891642 3.397947 2.159618 1.089396 2.158589 11 H 3.402960 3.881018 3.415442 2.158200 1.089783 12 H 2.157125 3.425074 3.904587 3.414263 2.164956 13 H 2.172831 3.292728 4.496229 4.851425 4.189573 14 H 3.305470 2.178643 2.843147 4.189394 4.860618 15 S 2.597814 2.603122 3.958428 4.956730 4.956026 16 O 3.420785 3.420978 4.637886 5.602701 5.607350 17 O 3.643665 3.652797 4.973536 6.009224 6.004731 18 H 2.168917 3.175971 4.412516 4.847917 4.267178 19 H 3.131023 2.155641 2.966628 4.247608 4.804163 6 7 8 9 10 6 C 0.000000 7 C 2.558145 0.000000 8 C 3.752890 2.689988 0.000000 9 H 3.904167 4.618441 2.805082 0.000000 10 H 3.415403 5.375297 4.706588 2.486991 0.000000 11 H 2.157935 4.710209 5.369269 4.313589 2.488419 12 H 1.089613 2.809748 4.614747 4.993762 4.313397 13 H 2.855267 1.110517 3.581181 5.400343 5.922567 14 H 4.511451 3.589793 1.104679 2.759719 4.937435 15 S 3.959592 1.781500 1.788620 4.467244 5.978682 16 O 4.649975 2.646880 2.656634 5.075601 6.578439 17 O 4.966882 2.639911 2.643583 5.390984 7.017943 18 H 2.970404 1.113643 3.366158 5.279285 5.921112 19 H 4.359111 3.327398 1.111383 3.022358 5.051391 11 12 13 14 15 11 H 0.000000 12 H 2.484833 0.000000 13 H 4.941476 2.787114 0.000000 14 H 5.935296 5.421001 4.323141 0.000000 15 S 5.978672 4.469656 2.433727 2.444860 0.000000 16 O 6.587519 5.095869 2.753596 2.782089 1.444832 17 O 7.011397 5.380548 3.330410 3.325717 1.447704 18 H 5.061218 2.997727 1.736887 4.382283 2.431862 19 H 5.873702 5.218641 4.345812 1.745829 2.421439 16 17 18 19 16 O 0.000000 17 O 2.490116 0.000000 18 H 3.494095 2.702488 0.000000 19 H 3.503655 2.687196 3.704073 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 0.690395 0.714348 -0.100116 2 6 0 0.698428 -0.708497 -0.100509 3 6 0 1.897505 -1.407564 -0.012035 4 6 0 3.105413 -0.697061 0.068074 5 6 0 3.104168 0.697956 0.058591 6 6 0 1.897435 1.407392 -0.024348 7 6 0 -0.656014 1.344831 -0.166078 8 6 0 -0.647914 -1.344964 -0.197319 9 1 0 1.902716 -2.496733 -0.007062 10 1 0 4.045473 -1.242882 0.139825 11 1 0 4.044563 1.245442 0.118127 12 1 0 1.903001 2.496980 -0.029405 13 1 0 -0.791157 2.145270 0.591735 14 1 0 -0.788183 -2.177196 0.515443 15 16 0 -1.802245 -0.001512 0.051314 16 8 0 -2.290903 -0.013883 1.410947 17 8 0 -2.759664 0.007099 -1.034559 18 1 0 -0.819474 1.886151 -1.125481 19 1 0 -0.792980 -1.817214 -1.192863 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5225738 0.6782646 0.6028208 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0079962709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003298 0.002637 -0.000116 Ang= 0.48 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) = -0.100613909475 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9971 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 0.002342500 0.003608332 0.000202686 2 6 -0.001134677 -0.003529174 -0.000001845 3 6 0.000512587 0.001312707 -0.000395409 4 6 0.000103718 -0.000537968 0.000014352 5 6 0.000336420 0.000264089 -0.000049146 6 6 -0.001787440 -0.002463911 -0.000409695 7 6 -0.002517107 -0.002521341 -0.000015018 8 6 -0.003611492 -0.002091432 -0.001257966 9 1 -0.000358941 -0.000021688 0.000073736 10 1 -0.000124426 -0.000046352 -0.000084190 11 1 0.000167919 -0.000121402 0.000024365 12 1 0.000404485 0.000216500 0.000178928 13 1 0.001293625 0.001127649 0.000591800 14 1 -0.000314819 0.000643765 0.001460073 15 16 0.002107732 0.002245510 -0.001641984 16 8 0.000106981 -0.000007945 -0.000328026 17 8 0.000037471 0.000761490 0.000363449 18 1 0.001697894 0.000909386 0.000854531 19 1 0.000737571 0.000251787 0.000419358 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611492 RMS 0.001328950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003454476 RMS 0.000614756 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 DE= -4.11D-04 DEPred=-7.31D-05 R= 5.62D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 4.4849D+00 8.7254D-01 Trust test= 5.62D+00 RLast= 2.91D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00241 0.01618 0.01796 0.02028 0.02087 Eigenvalues --- 0.02127 0.02134 0.02182 0.02191 0.02243 Eigenvalues --- 0.02917 0.04959 0.06098 0.07762 0.08022 Eigenvalues --- 0.08989 0.09809 0.10249 0.12035 0.12407 Eigenvalues --- 0.12565 0.14776 0.15983 0.16000 0.16007 Eigenvalues --- 0.16178 0.20912 0.22009 0.22887 0.24253 Eigenvalues --- 0.26794 0.30766 0.33558 0.33660 0.33794 Eigenvalues --- 0.34029 0.34646 0.36424 0.36910 0.37486 Eigenvalues --- 0.38002 0.39664 0.40846 0.42549 0.44357 Eigenvalues --- 0.46536 0.47727 0.51634 0.54075 0.71289 Eigenvalues --- 1.09794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-7.79144889D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.72647 -2.44074 0.25179 0.80269 -0.34022 Iteration 1 RMS(Cart)= 0.05344724 RMS(Int)= 0.00148660 Iteration 2 RMS(Cart)= 0.00183873 RMS(Int)= 0.00030566 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00030565 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68883 -0.00163 -0.00111 -0.00310 -0.00416 2.68467 R2 2.63412 -0.00157 0.00060 -0.00116 -0.00063 2.63349 R3 2.81225 -0.00032 0.00083 0.00182 0.00270 2.81495 R4 2.62822 0.00076 0.00286 -0.00115 0.00164 2.62986 R5 2.82013 -0.00125 -0.00195 0.00007 -0.00179 2.81834 R6 2.65254 -0.00037 0.00039 -0.00231 -0.00186 2.65068 R7 2.05827 -0.00036 -0.00024 -0.00051 -0.00075 2.05753 R8 2.63626 0.00001 0.00367 -0.00310 0.00070 2.63696 R9 2.05866 -0.00011 -0.00074 -0.00012 -0.00086 2.05780 R10 2.64992 0.00026 -0.00085 -0.00097 -0.00176 2.64817 R11 2.05939 -0.00019 0.00020 -0.00063 -0.00043 2.05896 R12 2.05907 -0.00040 0.00262 -0.00167 0.00095 2.06002 R13 2.09857 -0.00069 0.00495 -0.00018 0.00477 2.10335 R14 3.36655 -0.00083 -0.00724 -0.00334 -0.01073 3.35582 R15 2.10448 -0.00166 -0.00535 0.00031 -0.00504 2.09944 R16 2.08754 0.00063 0.00025 0.00084 0.00109 2.08863 R17 3.38000 -0.00345 0.00138 -0.00439 -0.00313 3.37688 R18 2.10021 -0.00008 0.00439 -0.00057 0.00382 2.10403 R19 2.73034 -0.00031 0.00095 0.00174 0.00269 2.73303 R20 2.73576 -0.00077 -0.00220 0.00184 -0.00036 2.73540 A1 2.08554 0.00199 0.00009 0.00232 0.00250 2.08804 A2 2.01390 -0.00089 0.00208 -0.00118 0.00007 2.01397 A3 2.18366 -0.00109 -0.00191 -0.00119 -0.00252 2.18114 A4 2.10305 -0.00092 0.00082 -0.00183 -0.00095 2.10211 A5 2.00579 0.00064 0.00390 0.00053 0.00361 2.00940 A6 2.17434 0.00028 -0.00458 0.00130 -0.00274 2.17160 A7 2.08417 -0.00024 -0.00099 0.00050 -0.00062 2.08355 A8 2.10255 0.00010 -0.00017 -0.00028 -0.00038 2.10217 A9 2.09646 0.00014 0.00115 -0.00022 0.00100 2.09747 A10 2.10019 0.00023 -0.00017 0.00066 0.00054 2.10073 A11 2.08601 -0.00003 0.00117 -0.00009 0.00106 2.08707 A12 2.09698 -0.00020 -0.00100 -0.00056 -0.00159 2.09539 A13 2.10258 -0.00003 -0.00020 0.00007 -0.00008 2.10250 A14 2.09581 -0.00008 -0.00119 -0.00030 -0.00152 2.09430 A15 2.08478 0.00011 0.00139 0.00023 0.00160 2.08639 A16 2.09077 -0.00103 0.00051 -0.00174 -0.00137 2.08940 A17 2.09596 0.00076 -0.00250 0.00234 -0.00009 2.09587 A18 2.09646 0.00027 0.00199 -0.00060 0.00146 2.09791 A19 1.96624 -0.00056 -0.01412 -0.00036 -0.01411 1.95213 A20 1.83023 0.00004 0.00547 0.00300 0.00704 1.83727 A21 1.95726 -0.00056 0.00400 -0.00096 0.00313 1.96039 A22 1.96400 0.00038 -0.01508 0.00107 -0.01365 1.95035 A23 1.79227 0.00075 0.00170 -0.00113 0.00053 1.79280 A24 1.95847 -0.00008 0.01789 -0.00182 0.01640 1.97487 A25 1.97578 -0.00049 0.00437 -0.00331 0.00148 1.97725 A26 1.82645 0.00022 0.00330 0.00277 0.00490 1.83135 A27 1.93595 -0.00023 -0.01026 -0.00039 -0.01034 1.92561 A28 1.97602 -0.00004 -0.00460 -0.00040 -0.00465 1.97137 A29 1.81447 0.00016 0.00575 -0.00028 0.00529 1.81976 A30 1.93847 0.00037 0.00085 0.00157 0.00280 1.94126 A31 1.70665 0.00013 0.00813 0.00090 0.00741 1.71407 A32 1.91655 -0.00030 -0.01672 0.00090 -0.01543 1.90112 A33 1.90655 0.00026 0.01734 -0.00144 0.01635 1.92290 A34 1.92054 -0.00017 0.00595 -0.00214 0.00418 1.92472 A35 1.90394 -0.00002 -0.00597 0.00017 -0.00555 1.89838 A36 2.07398 0.00011 -0.00585 0.00148 -0.00455 2.06943 D1 0.01173 -0.00004 -0.00296 0.00177 -0.00119 0.01054 D2 -3.13246 -0.00007 0.01431 0.00052 0.01486 -3.11760 D3 -3.11675 0.00004 -0.01165 0.00535 -0.00637 -3.12312 D4 0.02225 0.00002 0.00562 0.00410 0.00968 0.03194 D5 -0.00662 0.00008 -0.00104 -0.00008 -0.00114 -0.00776 D6 3.13515 0.00011 0.00180 -0.00051 0.00127 3.13641 D7 3.12048 -0.00001 0.00855 -0.00403 0.00460 3.12508 D8 -0.02094 0.00002 0.01139 -0.00446 0.00700 -0.01393 D9 2.30162 -0.00020 -0.07334 -0.01274 -0.08622 2.21541 D10 0.15996 -0.00037 -0.05006 -0.01586 -0.06599 0.09397 D11 -1.96976 0.00002 -0.07771 -0.01503 -0.09260 -2.06236 D12 -0.82601 -0.00014 -0.08271 -0.00896 -0.09175 -0.91777 D13 -2.96767 -0.00031 -0.05942 -0.01208 -0.07153 -3.03920 D14 1.18580 0.00009 -0.08708 -0.01125 -0.09814 1.08766 D15 -0.00816 -0.00002 0.00534 -0.00235 0.00299 -0.00517 D16 3.13592 -0.00003 0.00722 -0.00411 0.00308 3.13900 D17 3.13629 0.00001 -0.01374 -0.00097 -0.01464 3.12165 D18 -0.00282 0.00000 -0.01187 -0.00273 -0.01455 -0.01737 D19 -2.35119 0.00038 0.04298 0.01028 0.05336 -2.29783 D20 -0.19158 0.00019 0.04218 0.00972 0.05185 -0.13973 D21 1.90012 0.00064 0.03983 0.01302 0.05266 1.95278 D22 0.78769 0.00035 0.06104 0.00897 0.07015 0.85783 D23 2.94730 0.00016 0.06024 0.00840 0.06863 3.01593 D24 -1.24419 0.00061 0.05789 0.01171 0.06944 -1.17475 D25 -0.00042 0.00006 -0.00374 0.00127 -0.00247 -0.00289 D26 3.13906 0.00004 -0.00157 0.00078 -0.00080 3.13826 D27 3.13870 0.00007 -0.00560 0.00303 -0.00256 3.13614 D28 -0.00500 0.00005 -0.00344 0.00253 -0.00090 -0.00590 D29 0.00549 -0.00002 -0.00024 0.00041 0.00016 0.00564 D30 -3.13856 -0.00006 -0.00012 0.00063 0.00051 -3.13805 D31 -3.13398 0.00000 -0.00242 0.00091 -0.00152 -3.13550 D32 0.00516 -0.00005 -0.00230 0.00113 -0.00117 0.00399 D33 -0.00186 -0.00006 0.00264 -0.00101 0.00164 -0.00022 D34 3.13955 -0.00009 -0.00021 -0.00058 -0.00076 3.13879 D35 -3.14102 -0.00001 0.00252 -0.00122 0.00130 -3.13972 D36 0.00040 -0.00004 -0.00032 -0.00080 -0.00111 -0.00071 D37 -0.23775 0.00035 0.06492 0.01869 0.08372 -0.15402 D38 1.76301 0.00013 0.06995 0.01701 0.08681 1.84982 D39 -2.21709 0.00024 0.06289 0.01854 0.08147 -2.13562 D40 -2.38086 0.00079 0.08754 0.01651 0.10424 -2.27662 D41 -0.38010 0.00057 0.09258 0.01483 0.10733 -0.27277 D42 1.92298 0.00068 0.08552 0.01636 0.10199 2.02497 D43 1.89118 -0.00035 0.08332 0.01843 0.10188 1.99306 D44 -2.39125 -0.00058 0.08835 0.01675 0.10497 -2.28628 D45 -0.08817 -0.00046 0.08129 0.01827 0.09963 0.01146 D46 0.24864 -0.00039 -0.06227 -0.01670 -0.07904 0.16961 D47 -1.74896 -0.00006 -0.04933 -0.01744 -0.06666 -1.81561 D48 2.23008 -0.00005 -0.04148 -0.01784 -0.05949 2.17059 D49 2.40810 -0.00087 -0.05735 -0.01914 -0.07663 2.33147 D50 0.41050 -0.00054 -0.04440 -0.01988 -0.06425 0.34625 D51 -1.89365 -0.00053 -0.03656 -0.02028 -0.05709 -1.95074 D52 -1.84137 -0.00044 -0.05244 -0.01870 -0.07107 -1.91244 D53 2.44422 -0.00012 -0.03949 -0.01944 -0.05869 2.38553 D54 0.14007 -0.00011 -0.03164 -0.01983 -0.05153 0.08855 Item Value Threshold Converged? Maximum Force 0.003454 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.209307 0.001800 NO RMS Displacement 0.053383 0.001200 NO Predicted change in Energy=-2.225950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008453 0.056943 -0.053078 2 6 0 1.411677 0.034722 -0.020943 3 6 0 2.133513 1.220933 0.071705 4 6 0 1.445976 2.442305 0.126962 5 6 0 0.051419 2.469182 0.086000 6 6 0 -0.679839 1.277148 -0.003972 7 6 0 -0.666623 -1.277233 -0.128731 8 6 0 2.026094 -1.321245 -0.111054 9 1 0 3.221838 1.203816 0.098768 10 1 0 2.007422 3.372277 0.202635 11 1 0 -0.476423 3.421504 0.125984 12 1 0 -1.769260 1.302986 -0.033052 13 1 0 -1.425593 -1.410851 0.674373 14 1 0 2.802724 -1.500832 0.654572 15 16 0 0.652575 -2.457961 0.009651 16 8 0 0.610891 -3.055793 1.325901 17 8 0 0.666064 -3.329184 -1.146240 18 1 0 -1.266969 -1.399647 -1.055481 19 1 0 2.562967 -1.439075 -1.079328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420668 0.000000 3 C 2.440996 1.391664 0.000000 4 C 2.799595 2.412366 1.402679 0.000000 5 C 2.416986 2.790760 2.427642 1.395418 0.000000 6 C 1.393581 2.432766 2.814931 2.427720 1.401349 7 C 1.489609 2.460117 3.757894 4.285255 3.820644 8 C 2.458078 1.491400 2.551002 3.815429 4.278494 9 H 3.431204 2.158193 1.088796 2.165256 3.413631 10 H 3.888519 3.397672 2.159009 1.088942 2.157576 11 H 3.401665 3.880310 3.414267 2.157417 1.089556 12 H 2.157189 3.424471 3.905041 3.414879 2.165423 13 H 2.166077 3.259332 4.467296 4.836566 4.193137 14 H 3.290920 2.179279 2.862793 4.203268 4.863535 15 S 2.601084 2.605885 3.966269 4.965466 4.964268 16 O 3.460390 3.465044 4.709753 5.688928 5.689966 17 O 3.621578 3.624650 4.933595 5.961492 5.959635 18 H 2.170329 3.209802 4.438611 4.849622 4.243697 19 H 3.146977 2.148889 2.930009 4.215200 4.789607 6 7 8 9 10 6 C 0.000000 7 C 2.557460 0.000000 8 C 3.753023 2.693134 0.000000 9 H 3.903719 4.618169 2.801743 0.000000 10 H 3.413740 5.373849 4.704030 2.487532 0.000000 11 H 2.157899 4.709478 5.367722 4.312310 2.485515 12 H 1.090115 2.807578 4.614909 4.993824 4.312869 13 H 2.870825 1.113043 3.541054 5.363434 5.906474 14 H 4.503232 3.563696 1.105256 2.792794 4.958220 15 S 3.965672 1.775824 1.786966 4.474111 5.988700 16 O 4.712635 2.628930 2.660131 5.144626 6.673238 17 O 4.933003 2.649883 2.636874 5.350711 6.966224 18 H 2.935238 1.110975 3.426711 5.315985 5.922478 19 H 4.364636 3.370471 1.113405 2.967641 5.010106 11 12 13 14 15 11 H 0.000000 12 H 2.486934 0.000000 13 H 4.955129 2.825503 0.000000 14 H 5.938148 5.407149 4.229321 0.000000 15 S 5.988011 4.473459 2.420140 2.440320 0.000000 16 O 6.676633 5.148866 2.697701 2.769968 1.446256 17 O 6.963879 5.350419 3.371893 3.339328 1.447513 18 H 5.026362 2.932897 1.737147 4.415532 2.437044 19 H 5.857977 5.232761 4.357163 1.751487 2.423551 16 17 18 19 16 O 0.000000 17 O 2.487824 0.000000 18 H 3.455453 2.732758 0.000000 19 H 3.494211 2.678662 3.830213 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 0.694426 0.712042 -0.066392 2 6 0 0.700976 -0.708567 -0.055142 3 6 0 1.902761 -1.407678 0.005578 4 6 0 3.111046 -0.696598 0.049403 5 6 0 3.109498 0.698668 0.028861 6 6 0 1.901754 1.407041 -0.028939 7 6 0 -0.653699 1.344282 -0.108444 8 6 0 -0.643937 -1.348746 -0.130322 9 1 0 1.907738 -2.496407 0.016637 10 1 0 4.053193 -1.240274 0.100110 11 1 0 4.051724 1.244913 0.059808 12 1 0 1.905437 2.497070 -0.042152 13 1 0 -0.787814 2.088589 0.708186 14 1 0 -0.794207 -2.139941 0.626658 15 16 0 -1.805320 -0.000277 0.031135 16 8 0 -2.379971 0.010128 1.358284 17 8 0 -2.696854 -0.014384 -1.109155 18 1 0 -0.804735 1.955530 -1.023775 19 1 0 -0.768572 -1.873666 -1.104281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5291058 0.6762414 0.6006683 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 340.9458587250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.003680 0.003983 -0.000045 Ang= 0.62 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) = -0.101018912089 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9971 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 0.001518664 0.001828595 -0.000270040 2 6 -0.000110524 -0.002658981 -0.000132125 3 6 0.000432749 0.000941858 -0.000112360 4 6 0.000053061 -0.000233548 0.000051723 5 6 0.000342287 0.000645086 0.000043489 6 6 -0.002450719 -0.002089215 0.000031601 7 6 -0.003855254 -0.000390655 0.001085775 8 6 -0.002943228 -0.001900378 -0.002134235 9 1 -0.000155855 -0.000017253 0.000092784 10 1 0.000102583 0.000159913 -0.000054106 11 1 -0.000003597 -0.000036773 -0.000011546 12 1 0.000643602 0.000284349 0.000066722 13 1 0.000869919 0.000970575 -0.000011663 14 1 -0.000296670 0.000835843 0.001078519 15 16 0.003396601 0.000141916 -0.000413677 16 8 0.000859493 0.000286806 -0.000404521 17 8 -0.000789475 0.001141954 0.000035424 18 1 0.001785475 0.000523094 -0.000214775 19 1 0.000600889 -0.000433186 0.001273011 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855254 RMS 0.001202634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002996611 RMS 0.000533819 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -4.05D-04 DEPred=-2.23D-04 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 4.39D-01 DXNew= 4.4849D+00 1.3178D+00 Trust test= 1.82D+00 RLast= 4.39D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00180 0.01560 0.01796 0.01968 0.02085 Eigenvalues --- 0.02125 0.02133 0.02180 0.02191 0.02242 Eigenvalues --- 0.02944 0.04769 0.05891 0.07695 0.08040 Eigenvalues --- 0.09337 0.09784 0.10073 0.12009 0.12477 Eigenvalues --- 0.12564 0.15216 0.15990 0.16000 0.16011 Eigenvalues --- 0.16126 0.20881 0.22008 0.22871 0.24334 Eigenvalues --- 0.25473 0.30442 0.33568 0.33660 0.33800 Eigenvalues --- 0.34025 0.34560 0.36559 0.37005 0.37430 Eigenvalues --- 0.37846 0.39663 0.39796 0.42540 0.44402 Eigenvalues --- 0.46497 0.47286 0.51201 0.54166 0.63106 Eigenvalues --- 1.08615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.06981220D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.05794 -1.69163 0.17941 0.68955 -0.23526 Iteration 1 RMS(Cart)= 0.03779953 RMS(Int)= 0.00071080 Iteration 2 RMS(Cart)= 0.00091492 RMS(Int)= 0.00008476 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00008476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68467 -0.00040 -0.00400 0.00253 -0.00147 2.68320 R2 2.63349 -0.00064 -0.00143 0.00137 -0.00007 2.63342 R3 2.81495 -0.00067 0.00245 -0.00019 0.00226 2.81721 R4 2.62986 0.00088 0.00138 0.00210 0.00347 2.63333 R5 2.81834 -0.00055 -0.00179 0.00066 -0.00109 2.81724 R6 2.65068 0.00017 -0.00200 0.00196 -0.00003 2.65065 R7 2.05753 -0.00015 -0.00129 0.00070 -0.00059 2.05694 R8 2.63696 0.00037 -0.00079 0.00284 0.00207 2.63903 R9 2.05780 0.00019 -0.00020 0.00092 0.00073 2.05853 R10 2.64817 0.00077 -0.00020 0.00208 0.00189 2.65005 R11 2.05896 -0.00003 -0.00066 0.00058 -0.00009 2.05887 R12 2.06002 -0.00064 -0.00157 -0.00046 -0.00203 2.05798 R13 2.10335 -0.00072 0.00068 0.00004 0.00072 2.10407 R14 3.35582 0.00109 -0.00737 0.00138 -0.00601 3.34981 R15 2.09944 -0.00084 -0.00398 0.00026 -0.00372 2.09572 R16 2.08863 0.00040 0.00205 0.00080 0.00284 2.09147 R17 3.37688 -0.00300 -0.00752 -0.00050 -0.00804 3.36884 R18 2.10403 -0.00077 0.00078 -0.00144 -0.00066 2.10338 R19 2.73303 -0.00051 0.00238 -0.00178 0.00060 2.73363 R20 2.73540 -0.00072 0.00019 -0.00219 -0.00200 2.73341 A1 2.08804 0.00155 0.00666 0.00083 0.00751 2.09555 A2 2.01397 -0.00046 -0.00268 0.00111 -0.00171 2.01226 A3 2.18114 -0.00109 -0.00396 -0.00195 -0.00580 2.17534 A4 2.10211 -0.00086 -0.00380 -0.00043 -0.00421 2.09790 A5 2.00940 0.00046 0.00234 0.00037 0.00262 2.01201 A6 2.17160 0.00040 0.00129 0.00009 0.00150 2.17310 A7 2.08355 -0.00004 -0.00031 -0.00002 -0.00037 2.08318 A8 2.10217 0.00001 -0.00030 -0.00015 -0.00042 2.10174 A9 2.09747 0.00004 0.00060 0.00017 0.00079 2.09826 A10 2.10073 0.00022 0.00178 0.00000 0.00179 2.10251 A11 2.08707 -0.00011 0.00010 -0.00037 -0.00028 2.08679 A12 2.09539 -0.00010 -0.00188 0.00037 -0.00151 2.09388 A13 2.10250 -0.00001 0.00016 0.00014 0.00031 2.10281 A14 2.09430 0.00003 -0.00123 0.00053 -0.00070 2.09359 A15 2.08639 -0.00001 0.00107 -0.00067 0.00040 2.08678 A16 2.08940 -0.00085 -0.00447 -0.00053 -0.00502 2.08438 A17 2.09587 0.00073 0.00407 0.00052 0.00461 2.10048 A18 2.09791 0.00011 0.00039 0.00001 0.00041 2.09832 A19 1.95213 -0.00047 -0.00912 -0.00279 -0.01177 1.94036 A20 1.83727 -0.00035 0.00295 -0.00061 0.00232 1.83959 A21 1.96039 -0.00013 -0.00133 -0.00150 -0.00248 1.95791 A22 1.95035 0.00065 -0.00359 0.00234 -0.00140 1.94895 A23 1.79280 0.00064 0.00704 0.00332 0.01014 1.80294 A24 1.97487 -0.00032 0.00306 -0.00080 0.00254 1.97741 A25 1.97725 -0.00044 -0.00357 -0.00306 -0.00660 1.97065 A26 1.83135 0.00015 0.00232 0.00011 0.00227 1.83362 A27 1.92561 0.00010 -0.00518 0.00411 -0.00106 1.92455 A28 1.97137 0.00005 -0.00391 -0.00003 -0.00381 1.96756 A29 1.81976 -0.00006 0.00272 -0.00141 0.00127 1.82103 A30 1.94126 0.00020 0.00760 0.00048 0.00810 1.94936 A31 1.71407 0.00024 0.00310 0.00266 0.00552 1.71958 A32 1.90112 0.00018 -0.00804 0.00177 -0.00619 1.89493 A33 1.92290 -0.00051 0.00800 -0.00353 0.00447 1.92738 A34 1.92472 -0.00062 -0.00088 -0.00336 -0.00427 1.92045 A35 1.89838 0.00024 -0.00056 0.00087 0.00044 1.89883 A36 2.06943 0.00042 -0.00078 0.00171 0.00087 2.07030 D1 0.01054 0.00000 -0.00327 0.00128 -0.00189 0.00865 D2 -3.11760 0.00003 0.00501 -0.00122 0.00385 -3.11375 D3 -3.12312 0.00013 -0.00533 0.00308 -0.00217 -3.12528 D4 0.03194 0.00015 0.00295 0.00059 0.00357 0.03551 D5 -0.00776 0.00004 0.00257 -0.00018 0.00231 -0.00544 D6 3.13641 0.00005 0.00331 -0.00070 0.00258 3.13899 D7 3.12508 -0.00010 0.00485 -0.00216 0.00264 3.12773 D8 -0.01393 -0.00008 0.00559 -0.00267 0.00291 -0.01102 D9 2.21541 -0.00002 -0.04196 -0.01133 -0.05327 2.16214 D10 0.09397 -0.00032 -0.03436 -0.01220 -0.04643 0.04754 D11 -2.06236 0.00039 -0.03982 -0.00991 -0.04964 -2.11199 D12 -0.91777 0.00009 -0.04426 -0.00943 -0.05363 -0.97139 D13 -3.03920 -0.00020 -0.03666 -0.01030 -0.04679 -3.08599 D14 1.08766 0.00051 -0.04212 -0.00801 -0.04999 1.03766 D15 -0.00517 -0.00003 0.00186 -0.00143 0.00036 -0.00481 D16 3.13900 -0.00003 -0.00027 -0.00095 -0.00124 3.13776 D17 3.12165 -0.00006 -0.00714 0.00131 -0.00594 3.11571 D18 -0.01737 -0.00006 -0.00927 0.00179 -0.00754 -0.02491 D19 -2.29783 0.00005 0.03492 0.01302 0.04796 -2.24987 D20 -0.13973 -0.00005 0.02957 0.01121 0.04080 -0.09893 D21 1.95278 0.00033 0.03728 0.01398 0.05119 2.00397 D22 0.85783 0.00008 0.04348 0.01042 0.05403 0.91186 D23 3.01593 -0.00002 0.03813 0.00860 0.04687 3.06280 D24 -1.17475 0.00036 0.04585 0.01138 0.05726 -1.11749 D25 -0.00289 0.00003 0.00029 0.00052 0.00079 -0.00210 D26 3.13826 0.00004 0.00085 0.00153 0.00239 3.14065 D27 3.13614 0.00003 0.00240 0.00004 0.00238 3.13852 D28 -0.00590 0.00005 0.00297 0.00105 0.00399 -0.00191 D29 0.00564 0.00001 -0.00095 0.00057 -0.00035 0.00530 D30 -3.13805 -0.00002 -0.00086 0.00080 -0.00003 -3.13808 D31 -3.13550 0.00000 -0.00152 -0.00044 -0.00196 -3.13746 D32 0.00399 -0.00003 -0.00142 -0.00022 -0.00165 0.00235 D33 -0.00022 -0.00005 -0.00052 -0.00073 -0.00124 -0.00146 D34 3.13879 -0.00006 -0.00126 -0.00022 -0.00150 3.13729 D35 -3.13972 -0.00002 -0.00061 -0.00096 -0.00155 -3.14127 D36 -0.00071 -0.00004 -0.00136 -0.00044 -0.00181 -0.00252 D37 -0.15402 0.00021 0.04477 0.01624 0.06113 -0.09289 D38 1.84982 -0.00031 0.04254 0.01427 0.05689 1.90671 D39 -2.13562 -0.00001 0.04132 0.01516 0.05661 -2.07901 D40 -2.27662 0.00064 0.05593 0.01870 0.07475 -2.20187 D41 -0.27277 0.00012 0.05370 0.01673 0.07050 -0.20227 D42 2.02497 0.00042 0.05248 0.01762 0.07023 2.09520 D43 1.99306 -0.00039 0.04781 0.01347 0.06118 2.05424 D44 -2.28628 -0.00091 0.04558 0.01150 0.05694 -2.22934 D45 0.01146 -0.00061 0.04436 0.01239 0.05666 0.06812 D46 0.16961 -0.00015 -0.04341 -0.01590 -0.05935 0.11026 D47 -1.81561 -0.00027 -0.03567 -0.01803 -0.05366 -1.86927 D48 2.17059 -0.00053 -0.03347 -0.01835 -0.05183 2.11876 D49 2.33147 -0.00056 -0.04860 -0.01965 -0.06829 2.26318 D50 0.34625 -0.00068 -0.04086 -0.02178 -0.06260 0.28365 D51 -1.95074 -0.00095 -0.03867 -0.02210 -0.06076 -2.01150 D52 -1.91244 -0.00046 -0.04258 -0.02112 -0.06373 -1.97617 D53 2.38553 -0.00059 -0.03484 -0.02325 -0.05804 2.32748 D54 0.08855 -0.00085 -0.03265 -0.02357 -0.05621 0.03233 Item Value Threshold Converged? Maximum Force 0.002997 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.147646 0.001800 NO RMS Displacement 0.037772 0.001200 NO Predicted change in Energy=-1.030640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006697 0.057940 -0.041604 2 6 0 1.412546 0.031455 -0.007983 3 6 0 2.134214 1.221036 0.069033 4 6 0 1.445118 2.442171 0.106994 5 6 0 0.049480 2.469192 0.065631 6 6 0 -0.683253 1.275771 -0.008046 7 6 0 -0.667428 -1.277068 -0.102345 8 6 0 2.026018 -1.325031 -0.086363 9 1 0 3.222175 1.204735 0.098612 10 1 0 2.005868 3.374083 0.168086 11 1 0 -0.477191 3.422574 0.092296 12 1 0 -1.771626 1.301541 -0.036049 13 1 0 -1.385273 -1.409156 0.738468 14 1 0 2.766901 -1.509769 0.714813 15 16 0 0.651639 -2.458962 -0.028534 16 8 0 0.607480 -3.118910 1.257970 17 8 0 0.668105 -3.272560 -1.224371 18 1 0 -1.305672 -1.387757 -1.002508 19 1 0 2.607596 -1.431289 -1.029430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419889 0.000000 3 C 2.438961 1.393499 0.000000 4 C 2.795427 2.413677 1.402664 0.000000 5 C 2.414290 2.793910 2.429819 1.396513 0.000000 6 C 1.393545 2.437355 2.819052 2.429751 1.402348 7 C 1.490805 2.459152 3.757538 4.282454 3.817937 8 C 2.458973 1.490820 2.553099 3.816628 4.280881 9 H 3.429346 2.159330 1.088486 2.165468 3.415543 10 H 3.884738 3.399440 2.159142 1.089326 2.157957 11 H 3.400009 3.883408 3.415662 2.157934 1.089509 12 H 2.159062 3.428245 3.908083 3.415984 2.165682 13 H 2.159017 3.234245 4.444417 4.821058 4.189608 14 H 3.274557 2.175335 2.876564 4.211221 4.861888 15 S 2.601610 2.604146 3.968618 4.966798 4.965700 16 O 3.486901 3.489350 4.751801 5.740384 5.741073 17 O 3.598128 3.598653 4.900487 5.918990 5.917307 18 H 2.168112 3.223655 4.448237 4.844192 4.225330 19 H 3.166723 2.147351 2.909560 4.200775 4.791333 6 7 8 9 10 6 C 0.000000 7 C 2.554629 0.000000 8 C 3.756389 2.693921 0.000000 9 H 3.907530 4.618305 2.804412 0.000000 10 H 3.415451 5.371485 4.706041 2.488032 0.000000 11 H 2.159003 4.707517 5.370078 4.313254 2.484688 12 H 1.089038 2.805864 4.617740 4.996555 4.313532 13 H 2.873839 1.113425 3.510603 5.335768 5.891056 14 H 4.492808 3.537869 1.106760 2.820551 4.972936 15 S 3.966181 1.772642 1.782712 4.477332 5.991411 16 O 4.752053 2.620730 2.652825 5.184076 6.730697 17 O 4.898258 2.650393 2.632842 5.321629 6.921446 18 H 2.910454 1.109009 3.455925 5.332436 5.917069 19 H 4.381905 3.407207 1.113059 2.932372 4.988759 11 12 13 14 15 11 H 0.000000 12 H 2.488136 0.000000 13 H 4.958606 2.845528 0.000000 14 H 5.936301 5.391242 4.153460 0.000000 15 S 5.990103 4.473663 2.416484 2.434721 0.000000 16 O 6.732482 5.184112 2.676602 2.747263 1.446573 17 O 6.918825 5.318534 3.397259 3.357501 1.446457 18 H 5.002426 2.895424 1.742927 4.421530 2.434578 19 H 5.859537 5.256687 4.366802 1.753260 2.425629 16 17 18 19 16 O 0.000000 17 O 2.487830 0.000000 18 H 3.430276 2.738156 0.000000 19 H 3.475735 2.681401 3.913603 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 0.697026 0.709286 -0.041965 2 6 0 0.699127 -0.710535 -0.028236 3 6 0 1.904054 -1.409370 0.012020 4 6 0 3.111990 -0.696685 0.032881 5 6 0 3.110714 0.699657 0.011060 6 6 0 1.901807 1.409431 -0.025614 7 6 0 -0.651704 1.344078 -0.063612 8 6 0 -0.646488 -1.349750 -0.085415 9 1 0 1.909750 -2.497747 0.026261 10 1 0 4.055850 -1.239559 0.065242 11 1 0 4.053946 1.244790 0.024212 12 1 0 1.905602 2.498387 -0.038483 13 1 0 -0.778962 2.047324 0.790182 14 1 0 -0.798665 -2.105294 0.708885 15 16 0 -1.805562 0.000827 0.017307 16 8 0 -2.437250 0.013842 1.318604 17 8 0 -2.645277 -0.015122 -1.160345 18 1 0 -0.795029 1.992512 -0.951808 19 1 0 -0.762433 -1.920088 -1.034189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5295487 0.6761792 0.6003289 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 340.9738508425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000460 0.002756 0.000142 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101280859997 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9971 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 0.000665355 0.000472079 -0.000289943 2 6 0.000056310 0.000039981 -0.000318948 3 6 -0.000552621 -0.000029946 0.000028277 4 6 -0.000520237 -0.000357021 -0.000027278 5 6 0.000605767 -0.000133556 0.000044854 6 6 -0.000221468 -0.000524101 0.000245219 7 6 -0.003525996 0.001461633 0.001339838 8 6 -0.001323044 -0.000338734 -0.001710487 9 1 -0.000084830 0.000004850 -0.000001079 10 1 0.000020150 -0.000016734 -0.000001637 11 1 0.000004919 -0.000091555 -0.000011036 12 1 0.000326591 0.000093402 -0.000026074 13 1 0.000300083 0.000309013 -0.000389749 14 1 -0.000245601 0.000676335 0.000646300 15 16 0.003106935 -0.001363958 0.000701685 16 8 0.000947857 -0.000174032 -0.000002819 17 8 -0.000979670 0.000604046 -0.000681208 18 1 0.000961332 0.000175957 -0.000686801 19 1 0.000458169 -0.000807659 0.001140885 ------------------------------------------------------------------- Cartesian Forces: Max 0.003525996 RMS 0.000870643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002465467 RMS 0.000398913 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 DE= -2.62D-04 DEPred=-1.03D-04 R= 2.54D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 4.4849D+00 9.4323D-01 Trust test= 2.54D+00 RLast= 3.14D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00155 0.01396 0.01773 0.01832 0.02087 Eigenvalues --- 0.02125 0.02134 0.02183 0.02192 0.02245 Eigenvalues --- 0.02946 0.04005 0.05338 0.07680 0.07975 Eigenvalues --- 0.08342 0.09797 0.10140 0.11831 0.12261 Eigenvalues --- 0.12541 0.14299 0.15982 0.16000 0.16002 Eigenvalues --- 0.16097 0.21051 0.22006 0.22795 0.24382 Eigenvalues --- 0.24508 0.30473 0.33593 0.33656 0.33792 Eigenvalues --- 0.33827 0.34442 0.36307 0.36813 0.37357 Eigenvalues --- 0.37849 0.39595 0.39688 0.42546 0.44813 Eigenvalues --- 0.46523 0.47671 0.50953 0.55079 0.62963 Eigenvalues --- 1.05016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.69611366D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.06139 -0.87700 -1.14984 1.30900 -0.34356 Iteration 1 RMS(Cart)= 0.03172636 RMS(Int)= 0.00055469 Iteration 2 RMS(Cart)= 0.00066367 RMS(Int)= 0.00011561 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68320 -0.00038 -0.00137 -0.00124 -0.00265 2.68055 R2 2.63342 -0.00059 -0.00056 -0.00077 -0.00132 2.63210 R3 2.81721 -0.00032 0.00210 0.00027 0.00232 2.81953 R4 2.63333 -0.00052 0.00250 -0.00198 0.00053 2.63386 R5 2.81724 -0.00009 -0.00102 -0.00030 -0.00133 2.81591 R6 2.65065 -0.00041 -0.00038 -0.00119 -0.00158 2.64907 R7 2.05694 -0.00008 -0.00070 -0.00009 -0.00079 2.05615 R8 2.63903 -0.00073 0.00034 -0.00171 -0.00140 2.63763 R9 2.05853 0.00000 0.00134 -0.00072 0.00062 2.05915 R10 2.65005 -0.00028 0.00280 -0.00208 0.00071 2.65077 R11 2.05887 -0.00008 -0.00024 -0.00025 -0.00049 2.05838 R12 2.05798 -0.00032 -0.00420 0.00083 -0.00337 2.05461 R13 2.10407 -0.00052 -0.00126 -0.00119 -0.00245 2.10162 R14 3.34981 0.00247 -0.00457 0.00392 -0.00060 3.34921 R15 2.09572 -0.00001 -0.00067 -0.00029 -0.00096 2.09476 R16 2.09147 0.00019 0.00294 0.00103 0.00397 2.09545 R17 3.36884 -0.00117 -0.01026 0.00058 -0.00962 3.35921 R18 2.10338 -0.00065 -0.00301 -0.00059 -0.00361 2.09977 R19 2.73363 0.00005 0.00011 0.00093 0.00104 2.73466 R20 2.73341 0.00021 -0.00109 0.00106 -0.00003 2.73338 A1 2.09555 0.00024 0.00935 -0.00248 0.00685 2.10241 A2 2.01226 0.00012 -0.00278 0.00143 -0.00114 2.01112 A3 2.17534 -0.00036 -0.00667 0.00107 -0.00574 2.16961 A4 2.09790 -0.00028 -0.00577 0.00136 -0.00440 2.09350 A5 2.01201 0.00032 0.00106 0.00062 0.00200 2.01401 A6 2.17310 -0.00004 0.00450 -0.00193 0.00248 2.17558 A7 2.08318 0.00012 0.00022 0.00013 0.00036 2.08354 A8 2.10174 -0.00006 -0.00047 -0.00009 -0.00057 2.10117 A9 2.09826 -0.00007 0.00026 -0.00004 0.00021 2.09847 A10 2.10251 0.00005 0.00227 -0.00057 0.00168 2.10419 A11 2.08679 -0.00005 -0.00108 0.00039 -0.00068 2.08611 A12 2.09388 0.00000 -0.00120 0.00018 -0.00100 2.09288 A13 2.10281 -0.00002 0.00047 -0.00022 0.00023 2.10304 A14 2.09359 0.00005 -0.00011 0.00008 -0.00002 2.09357 A15 2.08678 -0.00003 -0.00036 0.00014 -0.00021 2.08657 A16 2.08438 -0.00012 -0.00654 0.00179 -0.00472 2.07966 A17 2.10048 0.00016 0.00746 -0.00211 0.00533 2.10581 A18 2.09832 -0.00004 -0.00092 0.00032 -0.00061 2.09771 A19 1.94036 -0.00004 -0.00531 -0.00085 -0.00611 1.93425 A20 1.83959 -0.00049 -0.00015 -0.00107 -0.00069 1.83890 A21 1.95791 0.00009 -0.00706 0.00072 -0.00635 1.95156 A22 1.94895 0.00041 0.00698 -0.00022 0.00664 1.95559 A23 1.80294 0.00028 0.00658 0.00682 0.01327 1.81622 A24 1.97741 -0.00023 -0.00166 -0.00544 -0.00705 1.97036 A25 1.97065 -0.00029 -0.00967 -0.00297 -0.01283 1.95782 A26 1.83362 0.00025 0.00083 0.00081 0.00196 1.83558 A27 1.92455 0.00021 0.00396 0.00382 0.00757 1.93211 A28 1.96756 0.00000 -0.00161 -0.00125 -0.00298 1.96458 A29 1.82103 -0.00010 -0.00177 -0.00073 -0.00241 1.81862 A30 1.94936 -0.00006 0.00880 0.00044 0.00900 1.95836 A31 1.71958 -0.00019 0.00279 0.00010 0.00345 1.72303 A32 1.89493 0.00054 0.00198 0.00202 0.00386 1.89879 A33 1.92738 -0.00065 -0.00474 -0.00256 -0.00748 1.91990 A34 1.92045 -0.00041 -0.00777 -0.00127 -0.00926 1.91118 A35 1.89883 0.00038 0.00306 0.00169 0.00487 1.90370 A36 2.07030 0.00024 0.00428 0.00000 0.00428 2.07458 D1 0.00865 0.00001 -0.00017 -0.00130 -0.00141 0.00724 D2 -3.11375 0.00003 -0.00282 -0.00382 -0.00662 -3.12036 D3 -3.12528 0.00007 0.00558 -0.00468 0.00102 -3.12426 D4 0.03551 0.00009 0.00293 -0.00720 -0.00419 0.03132 D5 -0.00544 -0.00001 0.00327 -0.00026 0.00295 -0.00249 D6 3.13899 -0.00001 0.00166 -0.00029 0.00136 3.14036 D7 3.12773 -0.00007 -0.00306 0.00346 0.00032 3.12805 D8 -0.01102 -0.00007 -0.00467 0.00343 -0.00127 -0.01229 D9 2.16214 0.00005 -0.02567 -0.00473 -0.03036 2.13178 D10 0.04754 -0.00012 -0.03140 -0.00334 -0.03455 0.01300 D11 -2.11199 0.00043 -0.02537 0.00367 -0.02163 -2.13362 D12 -0.97139 0.00011 -0.01966 -0.00827 -0.02789 -0.99928 D13 -3.08599 -0.00006 -0.02539 -0.00688 -0.03208 -3.11806 D14 1.03766 0.00049 -0.01935 0.00013 -0.01916 1.01851 D15 -0.00481 0.00000 -0.00294 0.00170 -0.00129 -0.00610 D16 3.13776 0.00000 -0.00619 0.00233 -0.00386 3.13390 D17 3.11571 -0.00002 0.00007 0.00450 0.00441 3.12012 D18 -0.02491 -0.00002 -0.00318 0.00513 0.00184 -0.02306 D19 -2.24987 -0.00009 0.03376 0.01651 0.05021 -2.19966 D20 -0.09893 -0.00010 0.02647 0.01373 0.04027 -0.05866 D21 2.00397 0.00009 0.03945 0.01676 0.05629 2.06026 D22 0.91186 -0.00006 0.03101 0.01382 0.04481 0.95667 D23 3.06280 -0.00007 0.02372 0.01104 0.03487 3.09767 D24 -1.11749 0.00011 0.03670 0.01408 0.05089 -1.06660 D25 -0.00210 0.00000 0.00305 -0.00057 0.00246 0.00036 D26 3.14065 0.00000 0.00387 -0.00148 0.00241 -3.14012 D27 3.13852 -0.00001 0.00629 -0.00120 0.00502 -3.13964 D28 -0.00191 0.00000 0.00711 -0.00211 0.00497 0.00306 D29 0.00530 0.00001 0.00007 -0.00099 -0.00089 0.00441 D30 -3.13808 0.00001 0.00049 -0.00088 -0.00035 -3.13843 D31 -3.13746 0.00000 -0.00075 -0.00008 -0.00084 -3.13830 D32 0.00235 0.00000 -0.00033 0.00004 -0.00030 0.00205 D33 -0.00146 0.00000 -0.00327 0.00140 -0.00184 -0.00329 D34 3.13729 0.00000 -0.00166 0.00143 -0.00024 3.13705 D35 -3.14127 0.00000 -0.00369 0.00128 -0.00237 3.13954 D36 -0.00252 0.00000 -0.00208 0.00131 -0.00078 -0.00329 D37 -0.09289 0.00007 0.04078 0.01015 0.05088 -0.04201 D38 1.90671 -0.00029 0.03392 0.00944 0.04341 1.95013 D39 -2.07901 -0.00004 0.03719 0.00905 0.04629 -2.03272 D40 -2.20187 0.00019 0.04307 0.01197 0.05503 -2.14685 D41 -0.20227 -0.00017 0.03621 0.01126 0.04756 -0.15471 D42 2.09520 0.00008 0.03947 0.01087 0.05044 2.14563 D43 2.05424 -0.00030 0.03138 0.00700 0.03830 2.09254 D44 -2.22934 -0.00066 0.02452 0.00629 0.03083 -2.19851 D45 0.06812 -0.00041 0.02778 0.00590 0.03371 0.10183 D46 0.11026 -0.00002 -0.03918 -0.01363 -0.05284 0.05741 D47 -1.86927 -0.00040 -0.04018 -0.01552 -0.05573 -1.92500 D48 2.11876 -0.00070 -0.04220 -0.01586 -0.05798 2.06078 D49 2.26318 -0.00022 -0.05164 -0.01751 -0.06913 2.19405 D50 0.28365 -0.00060 -0.05264 -0.01940 -0.07201 0.21164 D51 -2.01150 -0.00090 -0.05466 -0.01974 -0.07427 -2.08577 D52 -1.97617 -0.00039 -0.04905 -0.01896 -0.06810 -2.04427 D53 2.32748 -0.00077 -0.05005 -0.02085 -0.07098 2.25650 D54 0.03233 -0.00107 -0.05207 -0.02119 -0.07324 -0.04091 Item Value Threshold Converged? Maximum Force 0.002465 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.122125 0.001800 NO RMS Displacement 0.031713 0.001200 NO Predicted change in Energy=-1.249542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005009 0.059090 -0.033877 2 6 0 1.412842 0.028735 -0.004198 3 6 0 2.133114 1.220213 0.060691 4 6 0 1.443226 2.440210 0.088529 5 6 0 0.048196 2.467641 0.052277 6 6 0 -0.685942 1.273853 -0.007295 7 6 0 -0.668874 -1.276318 -0.080060 8 6 0 2.024384 -1.328716 -0.065736 9 1 0 3.220653 1.204981 0.091019 10 1 0 2.003971 3.373203 0.137857 11 1 0 -0.477686 3.421341 0.071412 12 1 0 -1.772600 1.300855 -0.031073 13 1 0 -1.358774 -1.404921 0.782683 14 1 0 2.728457 -1.508915 0.771752 15 16 0 0.651702 -2.458145 -0.057794 16 8 0 0.619055 -3.170006 1.201711 17 8 0 0.657079 -3.217295 -1.288997 18 1 0 -1.325133 -1.379658 -0.967428 19 1 0 2.651339 -1.436153 -0.976802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418487 0.000000 3 C 2.434897 1.393780 0.000000 4 C 2.789643 2.413448 1.401825 0.000000 5 C 2.410679 2.795301 2.429616 1.395771 0.000000 6 C 1.392848 2.440333 2.820386 2.429595 1.402725 7 C 1.492034 2.458142 3.755479 4.278081 3.814307 8 C 2.458751 1.490116 2.554378 3.816589 4.281539 9 H 3.425429 2.158889 1.088068 2.164496 3.414718 10 H 3.879284 3.399276 2.158240 1.089653 2.156948 11 H 3.396946 3.884531 3.414873 2.157038 1.089248 12 H 2.160177 3.430168 3.907624 3.413792 2.164170 13 H 2.154710 3.218137 4.427853 4.808128 4.184471 14 H 3.252617 2.167328 2.882391 4.208824 4.849169 15 S 2.601598 2.601304 3.967233 4.964051 4.963840 16 O 3.513288 3.509453 4.782084 5.778664 5.781880 17 O 3.570488 3.571918 4.867423 5.875625 5.872670 18 H 2.164310 3.226126 4.447002 4.834279 4.210408 19 H 3.190775 2.150751 2.898487 4.197697 4.803641 6 7 8 9 10 6 C 0.000000 7 C 2.551267 0.000000 8 C 3.758012 2.693806 0.000000 9 H 3.908439 4.616767 2.806288 0.000000 10 H 3.415256 5.367461 4.706369 2.486703 0.000000 11 H 2.158997 4.703988 5.370494 4.311652 2.483013 12 H 1.087253 2.804003 4.618759 4.995665 4.311108 13 H 2.872734 1.112127 3.488750 5.316121 5.878293 14 H 4.473124 3.510205 1.108863 2.840931 4.976121 15 S 3.964802 1.772323 1.777619 4.476623 5.989285 16 O 4.786710 2.624452 2.640402 5.209843 6.772249 17 O 4.859720 2.643307 2.632986 5.294608 6.876387 18 H 2.893361 1.108501 3.469136 5.335245 5.907138 19 H 4.406986 3.442892 1.111150 2.905159 4.979102 11 12 13 14 15 11 H 0.000000 12 H 2.486718 0.000000 13 H 4.957321 2.855639 0.000000 14 H 5.922605 5.366456 4.088568 0.000000 15 S 5.988369 4.473034 2.420267 2.429423 0.000000 16 O 6.776892 5.218080 2.683824 2.719130 1.447122 17 O 6.870945 5.281988 3.411777 3.384649 1.446443 18 H 4.984671 2.874393 1.750616 4.412827 2.428671 19 H 5.872376 5.287424 4.379242 1.751765 2.426436 16 17 18 19 16 O 0.000000 17 O 2.491446 0.000000 18 H 3.419118 2.722036 0.000000 19 H 3.447077 2.692025 3.976884 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 0.699116 0.706614 -0.021613 2 6 0 0.696567 -0.711851 -0.014147 3 6 0 1.902831 -1.409719 0.008845 4 6 0 3.109768 -0.696731 0.016925 5 6 0 3.109661 0.698967 0.002593 6 6 0 1.900960 1.410568 -0.014802 7 6 0 -0.649450 1.344996 -0.023173 8 6 0 -0.650112 -1.348664 -0.051158 9 1 0 1.909117 -2.497690 0.021928 10 1 0 4.054239 -1.239910 0.033499 11 1 0 4.053340 1.242952 0.006066 12 1 0 1.906623 2.497785 -0.021649 13 1 0 -0.769007 2.018624 0.853615 14 1 0 -0.795313 -2.069181 0.779113 15 16 0 -1.804928 0.001474 0.007645 16 8 0 -2.484736 0.000466 1.285151 17 8 0 -2.595172 0.000657 -1.203847 18 1 0 -0.788011 2.012976 -0.896889 19 1 0 -0.768915 -1.963203 -0.969244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5288064 0.6769232 0.6009869 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0769351414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002227 0.002415 0.000251 Ang= -0.38 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) = -0.101494853283 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9971 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 -0.001037990 -0.001390405 0.000021746 2 6 0.000183984 0.001493870 -0.000428705 3 6 -0.000015565 -0.000812018 0.000092229 4 6 0.000050927 0.000513161 0.000023513 5 6 -0.000297517 -0.000116201 -0.000025224 6 6 0.001345735 0.000818695 0.000128890 7 6 -0.002159684 0.002553751 0.000833380 8 6 0.000722547 0.001059108 -0.000511864 9 1 0.000192599 0.000036761 -0.000145156 10 1 0.000021137 -0.000049388 0.000030749 11 1 -0.000087414 0.000069145 0.000022466 12 1 -0.000445919 -0.000190113 -0.000040637 13 1 -0.000182182 -0.000399740 -0.000481966 14 1 -0.000169922 0.000206750 0.000237581 15 16 0.001625260 -0.002696081 0.001104879 16 8 0.000448707 -0.000412781 -0.000334587 17 8 -0.000593216 0.000150626 -0.000371949 18 1 0.000006746 -0.000096514 -0.000491960 19 1 0.000391767 -0.000738626 0.000336614 ------------------------------------------------------------------- Cartesian Forces: Max 0.002696081 RMS 0.000803931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002866475 RMS 0.000381087 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= -2.14D-04 DEPred=-1.25D-04 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 4.4849D+00 8.3283D-01 Trust test= 1.71D+00 RLast= 2.78D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00154 0.01134 0.01697 0.01809 0.02089 Eigenvalues --- 0.02125 0.02134 0.02183 0.02192 0.02247 Eigenvalues --- 0.02870 0.03669 0.05112 0.07629 0.07685 Eigenvalues --- 0.08113 0.09797 0.10235 0.11870 0.12254 Eigenvalues --- 0.12587 0.14176 0.15986 0.16000 0.16008 Eigenvalues --- 0.16143 0.21099 0.22010 0.22875 0.24397 Eigenvalues --- 0.25726 0.30536 0.33593 0.33660 0.33801 Eigenvalues --- 0.33940 0.34520 0.36177 0.36785 0.37638 Eigenvalues --- 0.37852 0.39680 0.40621 0.42551 0.44830 Eigenvalues --- 0.46762 0.47679 0.50941 0.55014 0.68824 Eigenvalues --- 1.03018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.77962052D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.11581 -1.53006 -0.44143 2.00355 -1.14788 Iteration 1 RMS(Cart)= 0.01853244 RMS(Int)= 0.00027106 Iteration 2 RMS(Cart)= 0.00023549 RMS(Int)= 0.00017925 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68055 0.00065 0.00045 0.00006 0.00054 2.68109 R2 2.63210 0.00028 0.00025 -0.00009 0.00013 2.63223 R3 2.81953 0.00004 -0.00021 0.00117 0.00104 2.82057 R4 2.63386 -0.00028 -0.00117 0.00100 -0.00019 2.63367 R5 2.81591 0.00054 0.00047 -0.00026 0.00020 2.81611 R6 2.64907 0.00034 -0.00015 0.00112 0.00101 2.65007 R7 2.05615 0.00019 0.00042 0.00012 0.00054 2.05670 R8 2.63763 0.00012 -0.00063 0.00079 0.00021 2.63784 R9 2.05915 -0.00003 0.00013 -0.00016 -0.00002 2.05912 R10 2.65077 -0.00010 -0.00062 0.00103 0.00043 2.65119 R11 2.05838 0.00010 0.00009 0.00018 0.00027 2.05865 R12 2.05461 0.00044 -0.00026 0.00112 0.00086 2.05547 R13 2.10162 -0.00021 -0.00171 -0.00112 -0.00283 2.09878 R14 3.34921 0.00287 0.00582 0.00044 0.00623 3.35543 R15 2.09476 0.00040 0.00106 0.00021 0.00127 2.09603 R16 2.09545 0.00004 0.00153 0.00077 0.00231 2.09776 R17 3.35921 0.00108 -0.00015 -0.00042 -0.00066 3.35855 R18 2.09977 0.00002 -0.00266 0.00108 -0.00158 2.09819 R19 2.73466 -0.00010 -0.00024 -0.00100 -0.00125 2.73342 R20 2.73338 0.00024 0.00013 -0.00026 -0.00013 2.73325 A1 2.10241 -0.00085 -0.00194 -0.00017 -0.00207 2.10033 A2 2.01112 0.00046 0.00246 -0.00013 0.00200 2.01312 A3 2.16961 0.00039 -0.00050 0.00034 0.00010 2.16971 A4 2.09350 0.00044 0.00083 0.00042 0.00126 2.09476 A5 2.01401 0.00002 0.00056 -0.00014 -0.00007 2.01394 A6 2.17558 -0.00046 -0.00107 -0.00026 -0.00111 2.17447 A7 2.08354 0.00006 0.00045 -0.00022 0.00019 2.08374 A8 2.10117 0.00001 -0.00033 0.00054 0.00023 2.10140 A9 2.09847 -0.00006 -0.00012 -0.00032 -0.00042 2.09805 A10 2.10419 -0.00020 -0.00056 -0.00030 -0.00082 2.10337 A11 2.08611 0.00006 -0.00007 0.00007 -0.00002 2.08609 A12 2.09288 0.00015 0.00064 0.00023 0.00084 2.09372 A13 2.10304 -0.00003 -0.00014 -0.00006 -0.00017 2.10286 A14 2.09357 0.00006 0.00072 -0.00011 0.00060 2.09417 A15 2.08657 -0.00003 -0.00058 0.00017 -0.00042 2.08615 A16 2.07966 0.00058 0.00136 0.00034 0.00163 2.08129 A17 2.10581 -0.00050 -0.00115 -0.00046 -0.00158 2.10423 A18 2.09771 -0.00008 -0.00020 0.00012 -0.00005 2.09767 A19 1.93425 0.00038 -0.00148 0.00656 0.00509 1.93933 A20 1.83890 -0.00030 -0.00143 0.00010 -0.00221 1.83669 A21 1.95156 0.00011 0.00054 -0.00603 -0.00564 1.94592 A22 1.95559 -0.00004 0.00361 0.00094 0.00486 1.96045 A23 1.81622 -0.00008 0.00880 -0.00501 0.00405 1.82027 A24 1.97036 -0.00004 -0.00941 0.00364 -0.00602 1.96434 A25 1.95782 -0.00005 -0.00653 -0.00112 -0.00737 1.95044 A26 1.83558 0.00021 0.00097 0.00102 0.00133 1.83690 A27 1.93211 0.00021 0.00886 0.00069 0.00983 1.94195 A28 1.96458 -0.00008 -0.00049 -0.00169 -0.00207 1.96251 A29 1.81862 -0.00005 -0.00298 0.00015 -0.00286 1.81575 A30 1.95836 -0.00025 0.00019 0.00093 0.00130 1.95966 A31 1.72303 -0.00040 0.00166 -0.00026 0.00061 1.72364 A32 1.89879 0.00047 0.00619 0.00150 0.00790 1.90669 A33 1.91990 -0.00031 -0.00901 -0.00131 -0.01003 1.90986 A34 1.91118 0.00011 -0.00525 0.00180 -0.00313 1.90805 A35 1.90370 0.00024 0.00341 0.00004 0.00342 1.90712 A36 2.07458 -0.00015 0.00267 -0.00152 0.00111 2.07569 D1 0.00724 -0.00001 0.00099 -0.00233 -0.00146 0.00578 D2 -3.12036 -0.00002 -0.00651 -0.00385 -0.01042 -3.13078 D3 -3.12426 -0.00006 0.00166 -0.00624 -0.00470 -3.12896 D4 0.03132 -0.00008 -0.00584 -0.00777 -0.01366 0.01766 D5 -0.00249 -0.00003 -0.00059 0.00054 0.00004 -0.00245 D6 3.14036 -0.00003 -0.00158 0.00007 -0.00149 3.13887 D7 3.12805 0.00003 -0.00128 0.00482 0.00360 3.13165 D8 -0.01229 0.00004 -0.00228 0.00435 0.00207 -0.01022 D9 2.13178 0.00006 -0.00892 0.00662 -0.00239 2.12939 D10 0.01300 0.00008 -0.01130 0.00180 -0.00972 0.00328 D11 -2.13362 0.00026 0.00169 0.00081 0.00233 -2.13129 D12 -0.99928 0.00001 -0.00822 0.00254 -0.00577 -1.00505 D13 -3.11806 0.00003 -0.01060 -0.00228 -0.01310 -3.13116 D14 1.01851 0.00021 0.00239 -0.00327 -0.00104 1.01746 D15 -0.00610 0.00003 -0.00097 0.00237 0.00148 -0.00462 D16 3.13390 0.00007 -0.00034 0.00233 0.00202 3.13591 D17 3.12012 0.00005 0.00711 0.00405 0.01133 3.13145 D18 -0.02306 0.00008 0.00774 0.00401 0.01186 -0.01120 D19 -2.19966 0.00001 0.02390 0.01157 0.03553 -2.16413 D20 -0.05866 0.00002 0.02011 0.00951 0.02959 -0.02906 D21 2.06026 -0.00003 0.02578 0.01163 0.03744 2.09770 D22 0.95667 -0.00001 0.01619 0.00995 0.02608 0.98275 D23 3.09767 0.00000 0.01240 0.00790 0.02014 3.11782 D24 -1.06660 -0.00005 0.01807 0.01002 0.02799 -1.03860 D25 0.00036 -0.00003 0.00052 -0.00067 -0.00012 0.00023 D26 -3.14012 -0.00002 0.00002 -0.00086 -0.00086 -3.14098 D27 -3.13964 -0.00006 -0.00011 -0.00064 -0.00066 -3.14030 D28 0.00306 -0.00005 -0.00061 -0.00082 -0.00139 0.00167 D29 0.00441 -0.00001 -0.00013 -0.00112 -0.00131 0.00311 D30 -3.13843 0.00001 0.00010 -0.00045 -0.00039 -3.13883 D31 -3.13830 -0.00002 0.00037 -0.00094 -0.00057 -3.13887 D32 0.00205 0.00000 0.00060 -0.00027 0.00034 0.00239 D33 -0.00329 0.00004 0.00019 0.00118 0.00133 -0.00196 D34 3.13705 0.00003 0.00120 0.00165 0.00286 3.13991 D35 3.13954 0.00002 -0.00004 0.00051 0.00042 3.13997 D36 -0.00329 0.00002 0.00096 0.00097 0.00195 -0.00135 D37 -0.04201 -0.00004 0.02060 0.00346 0.02393 -0.01808 D38 1.95013 0.00005 0.01766 0.00581 0.02329 1.97342 D39 -2.03272 -0.00002 0.01928 0.00397 0.02314 -2.00958 D40 -2.14685 -0.00030 0.02160 -0.00509 0.01642 -2.13042 D41 -0.15471 -0.00021 0.01866 -0.00275 0.01578 -0.13892 D42 2.14563 -0.00027 0.02028 -0.00458 0.01563 2.16127 D43 2.09254 -0.00014 0.01371 -0.00178 0.01201 2.10454 D44 -2.19851 -0.00005 0.01078 0.00057 0.01137 -2.18714 D45 0.10183 -0.00011 0.01240 -0.00127 0.01122 0.11305 D46 0.05741 0.00001 -0.02341 -0.00725 -0.03062 0.02679 D47 -1.92500 -0.00036 -0.02931 -0.00938 -0.03864 -1.96364 D48 2.06078 -0.00043 -0.03142 -0.00881 -0.04034 2.02044 D49 2.19405 0.00004 -0.03103 -0.00894 -0.04001 2.15405 D50 0.21164 -0.00033 -0.03693 -0.01107 -0.04803 0.16361 D51 -2.08577 -0.00040 -0.03905 -0.01050 -0.04973 -2.13549 D52 -2.04427 -0.00024 -0.03503 -0.00926 -0.04416 -2.08843 D53 2.25650 -0.00061 -0.04093 -0.01138 -0.05219 2.20432 D54 -0.04091 -0.00069 -0.04305 -0.01081 -0.05388 -0.09479 Item Value Threshold Converged? Maximum Force 0.002866 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.070662 0.001800 NO RMS Displacement 0.018528 0.001200 NO Predicted change in Energy=-2.414280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006312 0.058359 -0.027487 2 6 0 1.411988 0.029293 -0.005169 3 6 0 2.133058 1.220680 0.049528 4 6 0 1.443789 2.441661 0.076404 5 6 0 0.048434 2.468608 0.049083 6 6 0 -0.685643 1.274120 -0.001939 7 6 0 -0.672112 -1.276839 -0.069391 8 6 0 2.024071 -1.328664 -0.050670 9 1 0 3.221070 1.205418 0.072238 10 1 0 2.005366 3.374489 0.118588 11 1 0 -0.478208 3.422064 0.067693 12 1 0 -1.772848 1.300715 -0.021473 13 1 0 -1.356190 -1.410125 0.795345 14 1 0 2.704412 -1.502276 0.809145 15 16 0 0.652734 -2.459041 -0.069842 16 8 0 0.628308 -3.202988 1.170399 17 8 0 0.649650 -3.184575 -1.321077 18 1 0 -1.330170 -1.375137 -0.956835 19 1 0 2.678605 -1.445766 -0.939868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418773 0.000000 3 C 2.435944 1.393677 0.000000 4 C 2.791722 2.413956 1.402358 0.000000 5 C 2.412086 2.795081 2.429605 1.395883 0.000000 6 C 1.392917 2.439192 2.819677 2.429767 1.402951 7 C 1.492582 2.460402 3.757754 4.280834 3.815965 8 C 2.459029 1.490222 2.553639 3.816834 4.281631 9 H 3.426614 2.159176 1.088356 2.164958 3.414938 10 H 3.881353 3.399669 2.158696 1.089640 2.157553 11 H 3.397978 3.884462 3.415425 2.157623 1.089393 12 H 2.159661 3.429279 3.907371 3.414395 2.164721 13 H 2.157701 3.221111 4.433084 4.815913 4.192189 14 H 3.237832 2.163139 2.884086 4.204845 4.837337 15 S 2.602583 2.602394 3.968117 4.966290 4.965989 16 O 3.531863 3.527570 4.805149 5.807228 5.810387 17 O 3.552503 3.555519 4.846166 5.851336 5.847843 18 H 2.161296 3.224518 4.443532 4.830153 4.205567 19 H 3.209924 2.157262 2.895939 4.203531 4.818521 6 7 8 9 10 6 C 0.000000 7 C 2.551886 0.000000 8 C 3.757580 2.696746 0.000000 9 H 3.908021 4.619364 2.805260 0.000000 10 H 3.415787 5.370203 4.706235 2.486957 0.000000 11 H 2.159060 4.704900 5.370738 4.312563 2.484550 12 H 1.087706 2.803159 4.618558 4.995706 4.312198 13 H 2.879317 1.110629 3.485476 5.321209 5.886476 14 H 4.456310 3.496221 1.110084 2.853344 4.974774 15 S 3.966403 1.775618 1.777269 4.477141 5.991260 16 O 4.810960 2.634050 2.636713 5.230909 6.801897 17 O 4.837674 2.636897 2.635786 5.274994 6.850687 18 H 2.888910 1.109171 3.474798 5.332170 5.902650 19 H 4.426698 3.466060 1.110315 2.889188 4.980808 11 12 13 14 15 11 H 0.000000 12 H 2.486798 0.000000 13 H 4.964915 2.861721 0.000000 14 H 5.909987 5.347199 4.061672 0.000000 15 S 5.990438 4.474545 2.425809 2.428456 0.000000 16 O 6.806736 5.241130 2.700603 2.707976 1.446461 17 O 6.844590 5.260731 3.413401 3.404412 1.446374 18 H 4.978818 2.868981 1.752723 4.405985 2.427656 19 H 5.888669 5.310560 4.392244 1.750115 2.426484 16 17 18 19 16 O 0.000000 17 O 2.491635 0.000000 18 H 3.420789 2.706737 0.000000 19 H 3.427064 2.699154 4.009433 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 0.698749 0.707716 -0.009643 2 6 0 0.697233 -0.711056 -0.009137 3 6 0 1.903137 -1.409623 0.002556 4 6 0 3.111088 -0.697281 0.008101 5 6 0 3.110788 0.698589 0.002285 6 6 0 1.901636 1.410042 -0.005445 7 6 0 -0.649497 1.348042 -0.005625 8 6 0 -0.649585 -1.348607 -0.028448 9 1 0 1.909155 -2.497947 0.008345 10 1 0 4.055209 -1.241229 0.016661 11 1 0 4.054227 1.243289 0.004054 12 1 0 1.907046 2.497731 -0.008372 13 1 0 -0.772577 2.016004 0.873109 14 1 0 -0.787187 -2.045353 0.824722 15 16 0 -1.805912 0.000664 0.004103 16 8 0 -2.516754 -0.008460 1.263813 17 8 0 -2.564576 0.008937 -1.227302 18 1 0 -0.783974 2.017659 -0.879576 19 1 0 -0.777973 -1.991518 -0.924541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274813 0.6765759 0.6006259 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0257200877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001131 0.001553 -0.000003 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) = -0.101606971787 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9971 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 -0.000926828 -0.001209188 0.000204415 2 6 0.000065720 0.001013111 -0.000224407 3 6 -0.000159716 -0.000410103 -0.000002516 4 6 -0.000032289 0.000057869 0.000018719 5 6 -0.000174153 -0.000294138 -0.000066582 6 6 0.001035851 0.000744226 -0.000002467 7 6 -0.000408111 0.002428740 0.000433592 8 6 0.001018374 0.000853926 0.000120000 9 1 0.000017506 0.000023006 -0.000106134 10 1 -0.000033453 -0.000082835 0.000000593 11 1 -0.000001099 -0.000002033 0.000036000 12 1 -0.000261684 -0.000104333 0.000036590 13 1 -0.000159058 -0.000376078 -0.000304818 14 1 -0.000227528 0.000021403 -0.000017346 15 16 0.000294787 -0.001563701 0.000187036 16 8 0.000048020 -0.000355880 0.000074750 17 8 -0.000060510 -0.000218924 -0.000263246 18 1 -0.000188197 -0.000281212 -0.000140443 19 1 0.000152369 -0.000243856 0.000016262 ------------------------------------------------------------------- Cartesian Forces: Max 0.002428740 RMS 0.000544164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001575898 RMS 0.000242213 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 DE= -1.12D-04 DEPred=-2.41D-05 R= 4.64D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 4.4849D+00 4.9979D-01 Trust test= 4.64D+00 RLast= 1.67D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00150 0.00857 0.01687 0.01802 0.02081 Eigenvalues --- 0.02124 0.02132 0.02183 0.02194 0.02227 Eigenvalues --- 0.02842 0.03950 0.04938 0.07423 0.07717 Eigenvalues --- 0.08056 0.09803 0.09983 0.11830 0.12327 Eigenvalues --- 0.12537 0.14383 0.15969 0.15998 0.16001 Eigenvalues --- 0.16061 0.20722 0.22007 0.22822 0.23972 Eigenvalues --- 0.24518 0.30428 0.33578 0.33656 0.33804 Eigenvalues --- 0.33870 0.34463 0.35718 0.36708 0.37361 Eigenvalues --- 0.37846 0.39539 0.39780 0.42533 0.45032 Eigenvalues --- 0.46639 0.47891 0.50932 0.54000 0.59720 Eigenvalues --- 1.01556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.24159003D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.69743 -0.72373 -0.27489 0.51316 -0.21196 Iteration 1 RMS(Cart)= 0.01325734 RMS(Int)= 0.00015122 Iteration 2 RMS(Cart)= 0.00011423 RMS(Int)= 0.00011985 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68109 0.00029 0.00001 0.00044 0.00045 2.68154 R2 2.63223 0.00012 0.00001 0.00026 0.00025 2.63248 R3 2.82057 -0.00050 0.00055 -0.00259 -0.00200 2.81858 R4 2.63367 -0.00041 -0.00084 -0.00014 -0.00101 2.63265 R5 2.81611 0.00029 0.00013 0.00042 0.00056 2.81667 R6 2.65007 -0.00010 0.00036 -0.00032 0.00006 2.65013 R7 2.05670 0.00001 0.00042 -0.00027 0.00015 2.05685 R8 2.63784 -0.00017 -0.00029 0.00009 -0.00015 2.63768 R9 2.05912 -0.00009 -0.00043 0.00000 -0.00043 2.05869 R10 2.65119 -0.00040 -0.00066 -0.00046 -0.00110 2.65010 R11 2.05865 0.00000 0.00014 -0.00009 0.00005 2.05871 R12 2.05547 0.00026 0.00150 -0.00016 0.00134 2.05681 R13 2.09878 -0.00009 -0.00112 -0.00036 -0.00147 2.09731 R14 3.35543 0.00158 0.00390 0.00190 0.00576 3.36119 R15 2.09603 0.00025 0.00096 -0.00018 0.00078 2.09681 R16 2.09776 -0.00016 0.00088 -0.00054 0.00034 2.09809 R17 3.35855 0.00104 0.00155 0.00126 0.00276 3.36131 R18 2.09819 0.00010 0.00000 -0.00026 -0.00026 2.09793 R19 2.73342 0.00025 -0.00051 0.00019 -0.00032 2.73310 R20 2.73325 0.00034 0.00043 -0.00013 0.00030 2.73355 A1 2.10033 -0.00056 -0.00336 0.00012 -0.00320 2.09714 A2 2.01312 0.00025 0.00195 -0.00007 0.00158 2.01470 A3 2.16971 0.00031 0.00144 -0.00005 0.00164 2.17135 A4 2.09476 0.00024 0.00206 -0.00028 0.00182 2.09659 A5 2.01394 0.00008 -0.00012 0.00047 0.00000 2.01394 A6 2.17447 -0.00032 -0.00187 -0.00019 -0.00181 2.17266 A7 2.08374 0.00004 0.00010 0.00004 0.00009 2.08382 A8 2.10140 0.00000 0.00022 -0.00002 0.00023 2.10164 A9 2.09805 -0.00004 -0.00033 -0.00003 -0.00032 2.09773 A10 2.10337 -0.00006 -0.00104 0.00027 -0.00076 2.10261 A11 2.08609 0.00001 0.00031 -0.00020 0.00010 2.08619 A12 2.09372 0.00004 0.00073 -0.00006 0.00066 2.09438 A13 2.10286 -0.00001 -0.00024 -0.00007 -0.00029 2.10258 A14 2.09417 0.00000 0.00031 0.00003 0.00032 2.09449 A15 2.08615 0.00000 -0.00007 0.00004 -0.00004 2.08612 A16 2.08129 0.00034 0.00248 -0.00008 0.00234 2.08363 A17 2.10423 -0.00028 -0.00265 0.00027 -0.00235 2.10187 A18 2.09767 -0.00006 0.00017 -0.00019 0.00001 2.09768 A19 1.93933 0.00025 0.00426 -0.00047 0.00391 1.94324 A20 1.83669 0.00008 -0.00073 0.00088 -0.00033 1.83636 A21 1.94592 0.00009 -0.00235 0.00312 0.00091 1.94683 A22 1.96045 -0.00018 0.00074 -0.00067 0.00020 1.96065 A23 1.82027 -0.00010 -0.00047 0.00144 0.00091 1.82118 A24 1.96434 -0.00014 -0.00130 -0.00432 -0.00550 1.95884 A25 1.95044 0.00002 -0.00250 0.00003 -0.00230 1.94814 A26 1.83690 0.00003 0.00123 -0.00026 0.00049 1.83739 A27 1.94195 0.00010 0.00479 0.00040 0.00537 1.94732 A28 1.96251 -0.00004 -0.00120 -0.00060 -0.00164 1.96087 A29 1.81575 0.00001 -0.00119 0.00029 -0.00100 1.81476 A30 1.95966 -0.00012 -0.00118 0.00016 -0.00086 1.95880 A31 1.72364 -0.00044 0.00025 -0.00090 -0.00128 1.72237 A32 1.90669 0.00016 0.00400 -0.00068 0.00348 1.91017 A33 1.90986 0.00013 -0.00468 0.00144 -0.00307 1.90679 A34 1.90805 0.00020 0.00023 0.00002 0.00042 1.90848 A35 1.90712 0.00010 0.00095 -0.00012 0.00092 1.90804 A36 2.07569 -0.00020 -0.00056 0.00005 -0.00060 2.07510 D1 0.00578 -0.00002 -0.00066 -0.00264 -0.00329 0.00249 D2 -3.13078 -0.00004 -0.00510 -0.00283 -0.00795 -3.13873 D3 -3.12896 -0.00008 -0.00400 -0.00370 -0.00770 -3.13666 D4 0.01766 -0.00011 -0.00844 -0.00389 -0.01235 0.00531 D5 -0.00245 0.00000 -0.00099 0.00183 0.00084 -0.00161 D6 3.13887 0.00001 -0.00158 0.00233 0.00075 3.13962 D7 3.13165 0.00006 0.00268 0.00299 0.00567 3.13731 D8 -0.01022 0.00008 0.00208 0.00350 0.00557 -0.00465 D9 2.12939 0.00004 -0.00310 0.00095 -0.00221 2.12718 D10 0.00328 0.00007 -0.00587 0.00147 -0.00444 -0.00116 D11 -2.13129 0.00013 -0.00248 0.00438 0.00195 -2.12934 D12 -1.00505 -0.00002 -0.00659 -0.00016 -0.00681 -1.01185 D13 -3.13116 0.00001 -0.00936 0.00036 -0.00904 -3.14020 D14 1.01746 0.00007 -0.00597 0.00327 -0.00265 1.01481 D15 -0.00462 0.00002 0.00159 0.00159 0.00318 -0.00144 D16 3.13591 0.00005 0.00253 0.00188 0.00441 3.14032 D17 3.13145 0.00005 0.00647 0.00180 0.00829 3.13974 D18 -0.01120 0.00008 0.00741 0.00209 0.00952 -0.00168 D19 -2.16413 0.00011 0.02032 0.00510 0.02549 -2.13864 D20 -0.02906 0.00009 0.01828 0.00422 0.02248 -0.00659 D21 2.09770 0.00002 0.02038 0.00448 0.02478 2.12248 D22 0.98275 0.00008 0.01561 0.00490 0.02059 1.00334 D23 3.11782 0.00006 0.01356 0.00402 0.01758 3.13540 D24 -1.03860 -0.00001 0.01566 0.00428 0.01988 -1.01872 D25 0.00023 -0.00001 -0.00091 0.00021 -0.00069 -0.00046 D26 -3.14098 -0.00001 -0.00155 0.00036 -0.00119 3.14101 D27 -3.14030 -0.00003 -0.00185 -0.00008 -0.00192 3.14097 D28 0.00167 -0.00003 -0.00249 0.00007 -0.00241 -0.00075 D29 0.00311 -0.00001 -0.00075 -0.00101 -0.00176 0.00134 D30 -3.13883 -0.00002 -0.00015 -0.00135 -0.00150 -3.14033 D31 -3.13887 -0.00001 -0.00011 -0.00116 -0.00126 -3.14013 D32 0.00239 -0.00002 0.00049 -0.00149 -0.00100 0.00139 D33 -0.00196 0.00002 0.00170 -0.00002 0.00167 -0.00029 D34 3.13991 0.00000 0.00229 -0.00052 0.00176 -3.14152 D35 3.13997 0.00002 0.00110 0.00031 0.00140 3.14137 D36 -0.00135 0.00001 0.00169 -0.00019 0.00150 0.00015 D37 -0.01808 -0.00001 0.01469 0.00095 0.01563 -0.00245 D38 1.97342 0.00007 0.01637 0.00034 0.01665 1.99007 D39 -2.00958 0.00004 0.01514 0.00101 0.01618 -1.99340 D40 -2.13042 -0.00026 0.00959 0.00133 0.01096 -2.11946 D41 -0.13892 -0.00019 0.01127 0.00073 0.01198 -0.12694 D42 2.16127 -0.00021 0.01004 0.00140 0.01151 2.17278 D43 2.10454 0.00008 0.01053 0.00287 0.01337 2.11792 D44 -2.18714 0.00016 0.01222 0.00227 0.01439 -2.17275 D45 0.11305 0.00013 0.01099 0.00293 0.01392 0.12697 D46 0.02679 -0.00005 -0.01884 -0.00289 -0.02173 0.00507 D47 -1.96364 -0.00009 -0.02345 -0.00173 -0.02514 -1.98878 D48 2.02044 -0.00006 -0.02361 -0.00173 -0.02541 1.99503 D49 2.15405 -0.00003 -0.02176 -0.00337 -0.02517 2.12887 D50 0.16361 -0.00008 -0.02637 -0.00222 -0.02859 0.13502 D51 -2.13549 -0.00005 -0.02653 -0.00222 -0.02886 -2.16435 D52 -2.08843 -0.00012 -0.02488 -0.00330 -0.02811 -2.11654 D53 2.20432 -0.00016 -0.02949 -0.00214 -0.03152 2.17279 D54 -0.09479 -0.00014 -0.02964 -0.00214 -0.03179 -0.12658 Item Value Threshold Converged? Maximum Force 0.001576 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.050981 0.001800 NO RMS Displacement 0.013257 0.001200 NO Predicted change in Energy=-2.356040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007873 0.057887 -0.021721 2 6 0 1.410768 0.030464 -0.004453 3 6 0 2.132631 1.221147 0.040589 4 6 0 1.444392 2.442759 0.066818 5 6 0 0.048980 2.469575 0.047538 6 6 0 -0.684656 1.275229 0.003285 7 6 0 -0.673871 -1.276029 -0.063714 8 6 0 2.024202 -1.327554 -0.038007 9 1 0 3.220858 1.205569 0.055194 10 1 0 2.006658 3.375173 0.102597 11 1 0 -0.477925 3.422902 0.066957 12 1 0 -1.772651 1.301469 -0.011669 13 1 0 -1.353764 -1.415420 0.802360 14 1 0 2.687334 -1.498593 0.835886 15 16 0 0.653269 -2.460142 -0.078706 16 8 0 0.628460 -3.226686 1.147492 17 8 0 0.650746 -3.163373 -1.342792 18 1 0 -1.334082 -1.374115 -0.950097 19 1 0 2.696523 -1.450266 -0.912890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419011 0.000000 3 C 2.436968 1.393141 0.000000 4 C 2.793658 2.413582 1.402390 0.000000 5 C 2.413352 2.793999 2.429037 1.395802 0.000000 6 C 1.393047 2.437273 2.818053 2.428993 1.402371 7 C 1.491526 2.460926 3.758088 4.281759 3.816339 8 C 2.459480 1.490517 2.552217 3.816075 4.281005 9 H 3.427505 2.158901 1.088436 2.164857 3.414466 10 H 3.883063 3.399062 2.158598 1.089412 2.157694 11 H 3.398843 3.883412 3.415175 2.157772 1.089421 12 H 2.158944 3.427778 3.906458 3.414392 2.164790 13 H 2.158973 3.222447 4.436973 4.822473 4.198885 14 H 3.228352 2.161898 2.887417 4.203644 4.829985 15 S 2.604003 2.604312 3.969211 4.968450 4.968221 16 O 3.544066 3.542318 4.824001 5.828912 5.830359 17 O 3.543378 3.545333 4.830502 5.834860 5.833116 18 H 2.161329 3.225103 4.442403 4.829344 4.205008 19 H 3.222183 2.161246 2.891979 4.205152 4.826702 6 7 8 9 10 6 C 0.000000 7 C 2.552160 0.000000 8 C 3.756872 2.698688 0.000000 9 H 3.906479 4.619673 2.803102 0.000000 10 H 3.415084 5.370901 4.704861 2.486707 0.000000 11 H 2.158539 4.704829 5.370147 4.312504 2.485297 12 H 1.088415 2.802414 4.618284 4.994877 4.312364 13 H 2.885449 1.109850 3.482038 5.324941 5.893377 14 H 4.444955 3.486619 1.110264 2.864720 4.975403 15 S 3.968597 1.778665 1.778727 4.477486 5.992949 16 O 4.827082 2.639726 2.638221 5.249622 6.824646 17 O 4.826635 2.636801 2.638007 5.258089 6.832294 18 H 2.889587 1.109583 3.480251 5.330371 5.901224 19 H 4.438476 3.480088 1.110177 2.874991 4.979156 11 12 13 14 15 11 H 0.000000 12 H 2.486559 0.000000 13 H 4.971647 2.866984 0.000000 14 H 5.901798 5.333869 4.042092 0.000000 15 S 5.992581 4.476528 2.428148 2.428677 0.000000 16 O 6.827054 5.254825 2.707215 2.705987 1.446294 17 O 6.829371 5.251624 3.416881 3.415527 1.446532 18 H 4.977828 2.869101 1.753054 4.401933 2.426591 19 H 5.897879 5.325201 4.398649 1.749467 2.427056 16 17 18 19 16 O 0.000000 17 O 2.491189 0.000000 18 H 3.418109 2.700961 0.000000 19 H 3.417269 2.702731 4.031496 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 0.698550 0.709147 -0.001658 2 6 0 0.698548 -0.709864 -0.002794 3 6 0 1.903508 -1.409081 -0.000046 4 6 0 3.112094 -0.697735 0.002084 5 6 0 3.111876 0.698067 0.000911 6 6 0 1.903052 1.408972 -0.000790 7 6 0 -0.648418 1.349704 0.001801 8 6 0 -0.647989 -1.348968 -0.007508 9 1 0 1.908999 -2.497502 0.000292 10 1 0 4.055646 -1.242275 0.004783 11 1 0 4.055202 1.243020 0.001386 12 1 0 1.908213 2.497374 -0.001770 13 1 0 -0.776755 2.015483 0.880456 14 1 0 -0.782248 -2.026562 0.861702 15 16 0 -1.807089 0.000211 0.001257 16 8 0 -2.539862 -0.005719 1.248163 17 8 0 -2.544830 0.005524 -1.242996 18 1 0 -0.783423 2.019334 -0.872581 19 1 0 -0.781996 -2.012133 -0.887706 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275430 0.6760329 0.6001645 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 340.9743659572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000799 0.001069 -0.000009 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101640109891 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9971 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 -0.000320348 -0.000416687 0.000019985 2 6 0.000040874 -0.000106488 -0.000042691 3 6 0.000038008 0.000048425 -0.000043191 4 6 -0.000004531 -0.000013483 0.000016752 5 6 0.000007362 0.000021878 -0.000018239 6 6 0.000001740 0.000114794 -0.000032616 7 6 0.000400572 0.000955752 0.000263859 8 6 0.000523423 0.000174496 0.000117800 9 1 -0.000005792 0.000005298 -0.000007519 10 1 -0.000007930 0.000010689 -0.000019500 11 1 0.000022901 0.000011675 0.000013735 12 1 -0.000007893 -0.000008413 0.000036321 13 1 -0.000200189 -0.000242422 -0.000143780 14 1 -0.000200523 0.000025608 -0.000055477 15 16 -0.000013531 -0.000389275 -0.000252207 16 8 -0.000067331 -0.000062892 0.000117723 17 8 0.000065652 -0.000145120 0.000000637 18 1 -0.000223797 -0.000050357 0.000030609 19 1 -0.000048667 0.000066522 -0.000002201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000955752 RMS 0.000199315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411886 RMS 0.000083565 Search for a local minimum. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 DE= -3.31D-05 DEPred=-2.36D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 4.4849D+00 3.3425D-01 Trust test= 1.41D+00 RLast= 1.11D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00141 0.00839 0.01703 0.01800 0.02077 Eigenvalues --- 0.02123 0.02132 0.02183 0.02191 0.02222 Eigenvalues --- 0.02833 0.04045 0.05000 0.07629 0.07852 Eigenvalues --- 0.08010 0.09328 0.09868 0.11750 0.12277 Eigenvalues --- 0.12523 0.14308 0.15897 0.15993 0.16000 Eigenvalues --- 0.16044 0.19966 0.21965 0.22297 0.23157 Eigenvalues --- 0.24431 0.30340 0.32890 0.33650 0.33704 Eigenvalues --- 0.33827 0.34201 0.35112 0.36568 0.36891 Eigenvalues --- 0.37857 0.38748 0.39690 0.42550 0.45062 Eigenvalues --- 0.45959 0.47300 0.50890 0.54335 0.57121 Eigenvalues --- 1.01448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.69915917D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26385 -0.28177 -0.06466 0.13056 -0.04797 Iteration 1 RMS(Cart)= 0.00340675 RMS(Int)= 0.00001119 Iteration 2 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000987 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68154 0.00014 0.00026 -0.00007 0.00018 2.68173 R2 2.63248 0.00013 0.00017 -0.00005 0.00012 2.63260 R3 2.81858 -0.00033 -0.00063 -0.00022 -0.00085 2.81773 R4 2.63265 0.00006 -0.00014 0.00011 -0.00003 2.63262 R5 2.81667 -0.00003 0.00020 -0.00025 -0.00005 2.81662 R6 2.65013 -0.00001 0.00013 -0.00014 -0.00001 2.65012 R7 2.05685 -0.00001 0.00007 -0.00007 0.00000 2.05684 R8 2.63768 -0.00003 0.00017 -0.00027 -0.00010 2.63759 R9 2.05869 0.00000 -0.00013 0.00004 -0.00009 2.05860 R10 2.65010 0.00003 -0.00027 0.00015 -0.00011 2.64999 R11 2.05871 0.00000 0.00005 -0.00005 -0.00001 2.05870 R12 2.05681 0.00001 0.00052 -0.00026 0.00025 2.05706 R13 2.09731 0.00004 -0.00010 0.00009 -0.00001 2.09730 R14 3.36119 0.00041 0.00117 -0.00006 0.00111 3.36230 R15 2.09681 0.00011 0.00008 0.00045 0.00053 2.09734 R16 2.09809 -0.00017 -0.00014 -0.00025 -0.00039 2.09770 R17 3.36131 0.00030 0.00115 -0.00004 0.00110 3.36241 R18 2.09793 -0.00004 0.00023 -0.00015 0.00008 2.09801 R19 2.73310 0.00013 -0.00012 0.00016 0.00004 2.73314 R20 2.73355 0.00007 -0.00001 0.00002 0.00001 2.73356 A1 2.09714 -0.00007 -0.00101 0.00043 -0.00058 2.09655 A2 2.01470 0.00001 0.00039 -0.00051 -0.00014 2.01455 A3 2.17135 0.00006 0.00063 0.00008 0.00073 2.17208 A4 2.09659 -0.00001 0.00062 -0.00037 0.00026 2.09684 A5 2.01394 0.00008 -0.00004 0.00034 0.00029 2.01423 A6 2.17266 -0.00007 -0.00059 0.00002 -0.00054 2.17211 A7 2.08382 0.00002 -0.00003 0.00009 0.00006 2.08388 A8 2.10164 -0.00001 0.00008 -0.00002 0.00006 2.10170 A9 2.09773 -0.00002 -0.00006 -0.00007 -0.00012 2.09761 A10 2.10261 0.00002 -0.00024 0.00012 -0.00012 2.10250 A11 2.08619 0.00000 0.00007 0.00003 0.00009 2.08629 A12 2.09438 -0.00002 0.00017 -0.00015 0.00002 2.09440 A13 2.10258 0.00001 -0.00008 0.00003 -0.00004 2.10253 A14 2.09449 -0.00003 0.00004 -0.00017 -0.00013 2.09436 A15 2.08612 0.00002 0.00003 0.00014 0.00017 2.08629 A16 2.08363 0.00003 0.00074 -0.00031 0.00043 2.08406 A17 2.10187 -0.00002 -0.00081 0.00037 -0.00044 2.10143 A18 2.09768 -0.00001 0.00007 -0.00006 0.00002 2.09769 A19 1.94324 0.00015 0.00088 0.00213 0.00302 1.94626 A20 1.83636 0.00008 0.00012 0.00045 0.00054 1.83690 A21 1.94683 -0.00002 0.00075 -0.00134 -0.00057 1.94626 A22 1.96065 -0.00010 -0.00065 0.00024 -0.00040 1.96025 A23 1.82118 -0.00012 -0.00044 -0.00270 -0.00315 1.81803 A24 1.95884 0.00002 -0.00064 0.00128 0.00066 1.95950 A25 1.94814 -0.00001 0.00027 -0.00047 -0.00020 1.94794 A26 1.83739 -0.00003 0.00005 0.00001 0.00004 1.83743 A27 1.94732 -0.00001 0.00057 -0.00032 0.00026 1.94757 A28 1.96087 0.00000 -0.00033 -0.00018 -0.00050 1.96037 A29 1.81476 0.00005 0.00005 0.00052 0.00055 1.81531 A30 1.95880 0.00000 -0.00061 0.00042 -0.00016 1.95864 A31 1.72237 -0.00014 -0.00037 -0.00028 -0.00070 1.72167 A32 1.91017 -0.00005 0.00016 -0.00031 -0.00014 1.91003 A33 1.90679 0.00016 0.00020 0.00067 0.00088 1.90768 A34 1.90848 0.00009 0.00073 -0.00019 0.00054 1.90902 A35 1.90804 0.00001 -0.00020 0.00023 0.00005 1.90809 A36 2.07510 -0.00007 -0.00049 -0.00014 -0.00064 2.07446 D1 0.00249 -0.00002 -0.00082 -0.00082 -0.00164 0.00085 D2 -3.13873 -0.00004 -0.00118 -0.00115 -0.00234 -3.14106 D3 -3.13666 -0.00002 -0.00214 -0.00101 -0.00314 -3.13980 D4 0.00531 -0.00004 -0.00250 -0.00134 -0.00384 0.00147 D5 -0.00161 0.00002 0.00009 0.00075 0.00084 -0.00076 D6 3.13962 0.00002 0.00024 0.00079 0.00102 3.14064 D7 3.13731 0.00002 0.00153 0.00095 0.00249 3.13980 D8 -0.00465 0.00003 0.00168 0.00099 0.00267 -0.00198 D9 2.12718 0.00002 -0.00059 0.00183 0.00124 2.12842 D10 -0.00116 0.00000 -0.00037 0.00005 -0.00032 -0.00148 D11 -2.12934 -0.00006 -0.00012 -0.00103 -0.00114 -2.13048 D12 -1.01185 0.00001 -0.00196 0.00164 -0.00033 -1.01218 D13 -3.14020 0.00000 -0.00174 -0.00014 -0.00189 3.14109 D14 1.01481 -0.00006 -0.00150 -0.00122 -0.00271 1.01210 D15 -0.00144 0.00000 0.00094 0.00023 0.00116 -0.00028 D16 3.14032 0.00000 0.00139 -0.00009 0.00129 -3.14157 D17 3.13974 0.00003 0.00134 0.00059 0.00193 -3.14152 D18 -0.00168 0.00003 0.00178 0.00027 0.00205 0.00037 D19 -2.13864 0.00009 0.00424 0.00238 0.00662 -2.13202 D20 -0.00659 0.00006 0.00403 0.00190 0.00593 -0.00066 D21 2.12248 0.00004 0.00367 0.00223 0.00590 2.12838 D22 1.00334 0.00007 0.00386 0.00203 0.00590 1.00924 D23 3.13540 0.00004 0.00365 0.00155 0.00520 3.14060 D24 -1.01872 0.00002 0.00329 0.00189 0.00517 -1.01355 D25 -0.00046 0.00001 -0.00035 0.00043 0.00009 -0.00037 D26 3.14101 0.00001 -0.00038 0.00040 0.00001 3.14103 D27 3.14097 0.00001 -0.00079 0.00075 -0.00004 3.14092 D28 -0.00075 0.00001 -0.00083 0.00071 -0.00012 -0.00086 D29 0.00134 -0.00001 -0.00038 -0.00050 -0.00089 0.00046 D30 -3.14033 -0.00001 -0.00036 -0.00044 -0.00080 -3.14112 D31 -3.14013 -0.00001 -0.00035 -0.00046 -0.00081 -3.14094 D32 0.00139 -0.00001 -0.00032 -0.00040 -0.00072 0.00066 D33 -0.00029 0.00000 0.00051 -0.00010 0.00041 0.00012 D34 -3.14152 -0.00001 0.00036 -0.00013 0.00023 -3.14129 D35 3.14137 0.00000 0.00048 -0.00016 0.00032 -3.14149 D36 0.00015 0.00000 0.00034 -0.00020 0.00014 0.00029 D37 -0.00245 0.00003 0.00242 0.00095 0.00338 0.00093 D38 1.99007 0.00004 0.00312 0.00050 0.00362 1.99369 D39 -1.99340 0.00003 0.00275 0.00060 0.00336 -1.99004 D40 -2.11946 -0.00015 0.00164 -0.00208 -0.00043 -2.11989 D41 -0.12694 -0.00013 0.00233 -0.00252 -0.00019 -0.12713 D42 2.17278 -0.00015 0.00196 -0.00242 -0.00045 2.17232 D43 2.11792 0.00006 0.00308 0.00033 0.00341 2.12132 D44 -2.17275 0.00008 0.00378 -0.00012 0.00365 -2.16910 D45 0.12697 0.00007 0.00341 -0.00002 0.00338 0.13035 D46 0.00507 -0.00005 -0.00367 -0.00161 -0.00528 -0.00021 D47 -1.98878 0.00004 -0.00391 -0.00107 -0.00498 -1.99376 D48 1.99503 0.00006 -0.00368 -0.00092 -0.00460 1.99043 D49 2.12887 -0.00009 -0.00349 -0.00228 -0.00578 2.12309 D50 0.13502 0.00001 -0.00374 -0.00174 -0.00548 0.12954 D51 -2.16435 0.00002 -0.00350 -0.00159 -0.00510 -2.16945 D52 -2.11654 -0.00003 -0.00406 -0.00146 -0.00552 -2.12206 D53 2.17279 0.00007 -0.00430 -0.00092 -0.00522 2.16757 D54 -0.12658 0.00008 -0.00407 -0.00077 -0.00484 -0.13142 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.012757 0.001800 NO RMS Displacement 0.003407 0.001200 NO Predicted change in Energy=-2.776300D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008239 0.057860 -0.019885 2 6 0 1.410519 0.030620 -0.003970 3 6 0 2.132596 1.221264 0.037985 4 6 0 1.444623 2.443026 0.063900 5 6 0 0.049227 2.469892 0.047468 6 6 0 -0.684470 1.275574 0.005367 7 6 0 -0.673696 -1.275796 -0.062786 8 6 0 2.024432 -1.327226 -0.034487 9 1 0 3.220849 1.205653 0.050322 10 1 0 2.007007 3.375404 0.097256 11 1 0 -0.477468 3.423320 0.067373 12 1 0 -1.772626 1.301802 -0.007586 13 1 0 -1.354511 -1.418930 0.801945 14 1 0 2.683026 -1.497909 0.842637 15 16 0 0.653573 -2.460600 -0.080955 16 8 0 0.626936 -3.231945 1.142218 17 8 0 0.653146 -3.159698 -1.347340 18 1 0 -1.335612 -1.372055 -0.948449 19 1 0 2.700687 -1.450261 -0.906342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419108 0.000000 3 C 2.437218 1.393122 0.000000 4 C 2.794072 2.413602 1.402384 0.000000 5 C 2.413656 2.793889 2.428907 1.395751 0.000000 6 C 1.393109 2.437002 2.817778 2.428869 1.402312 7 C 1.491078 2.460515 3.757757 4.281700 3.816406 8 C 2.459761 1.490491 2.551813 3.815842 4.280918 9 H 3.427735 2.158923 1.088435 2.164776 3.414308 10 H 3.883431 3.399063 2.158612 1.089366 2.157622 11 H 3.399133 3.883298 3.415018 2.157643 1.089416 12 H 2.158844 3.427584 3.906318 3.414410 2.164859 13 H 2.160733 3.224296 4.440065 4.826444 4.202696 14 H 3.226030 2.161578 2.888658 4.203694 4.828316 15 S 2.604681 2.604816 3.969606 4.969133 4.969052 16 O 3.546371 3.545712 4.828810 5.834095 5.834652 17 O 3.542915 3.543499 4.827083 5.831685 5.831165 18 H 2.160742 3.225022 4.441488 4.827981 4.203592 19 H 3.224673 2.161438 2.889901 4.204372 4.827794 6 7 8 9 10 6 C 0.000000 7 C 2.552303 0.000000 8 C 3.756901 2.698766 0.000000 9 H 3.906204 4.619293 2.802513 0.000000 10 H 3.414935 5.370796 4.704507 2.486652 0.000000 11 H 2.158589 4.705012 5.370062 4.312295 2.485117 12 H 1.088550 2.802625 4.618459 4.994737 4.312360 13 H 2.888572 1.109845 3.482138 5.327973 5.897630 14 H 4.442213 3.483777 1.110056 2.868147 4.976121 15 S 3.969484 1.779251 1.779312 4.477672 5.993537 16 O 4.830108 2.640113 2.639239 5.254797 6.830344 17 O 4.826041 2.638120 2.638553 5.253842 6.828423 18 H 2.888545 1.109864 3.482417 5.329490 5.899574 19 H 4.440797 3.482598 1.110220 2.870480 4.977494 11 12 13 14 15 11 H 0.000000 12 H 2.486743 0.000000 13 H 4.975559 2.869242 0.000000 14 H 5.899852 5.330488 4.038514 0.000000 15 S 5.993477 4.477443 2.428372 2.428677 0.000000 16 O 6.831365 5.256882 2.707201 2.706313 1.446318 17 O 6.827578 5.252075 3.417658 3.417302 1.446538 18 H 4.976337 2.868051 1.751123 4.401508 2.427824 19 H 5.899202 5.328428 4.400438 1.749717 2.427493 16 17 18 19 16 O 0.000000 17 O 2.490745 0.000000 18 H 3.417846 2.703689 0.000000 19 H 3.416348 2.703531 4.037276 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 0.698729 0.709592 0.000036 2 6 0 0.698809 -0.709516 -0.000483 3 6 0 1.903618 -1.408962 -0.000082 4 6 0 3.112383 -0.697929 0.000499 5 6 0 3.112357 0.697822 0.000227 6 6 0 1.903652 1.408816 -0.000077 7 6 0 -0.647965 1.349689 0.001944 8 6 0 -0.647492 -1.349076 -0.001019 9 1 0 1.908964 -2.497384 -0.000496 10 1 0 4.055809 -1.242598 0.001350 11 1 0 4.055826 1.242518 0.000240 12 1 0 1.908902 2.497353 -0.000573 13 1 0 -0.779896 2.017563 0.878468 14 1 0 -0.781253 -2.020946 0.872436 15 16 0 -1.807473 0.000144 0.000348 16 8 0 -2.544919 -0.002246 1.244535 17 8 0 -2.541351 0.001768 -1.246204 18 1 0 -0.781297 2.019838 -0.872653 19 1 0 -0.781865 -2.017435 -0.877276 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277879 0.6758135 0.5999755 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 340.9547658994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000707 0.000224 0.000006 Ang= 0.09 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) = -0.101644076308 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9971 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 -0.000098699 -0.000237300 0.000065778 2 6 0.000037936 -0.000146178 0.000029742 3 6 0.000036908 0.000081239 -0.000035040 4 6 0.000022462 -0.000031766 0.000013217 5 6 -0.000005798 0.000035474 -0.000011185 6 6 -0.000162257 -0.000006104 -0.000021056 7 6 0.000156781 0.000469750 0.000066621 8 6 0.000276535 -0.000042152 -0.000041727 9 1 -0.000004052 -0.000005500 0.000012992 10 1 0.000008302 0.000025644 -0.000014996 11 1 0.000003471 0.000005625 0.000004563 12 1 0.000049130 0.000012448 0.000021291 13 1 -0.000041765 -0.000073726 -0.000032028 14 1 -0.000121924 0.000021610 -0.000006548 15 16 0.000014350 -0.000075128 -0.000245956 16 8 -0.000050643 0.000026778 0.000107409 17 8 0.000017111 -0.000045484 0.000029318 18 1 -0.000060889 -0.000080877 0.000013733 19 1 -0.000076959 0.000065647 0.000043872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469750 RMS 0.000102398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242919 RMS 0.000041034 Search for a local minimum. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 DE= -3.97D-06 DEPred=-2.78D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 4.4849D+00 7.4904D-02 Trust test= 1.43D+00 RLast= 2.50D-02 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00138 0.00817 0.01657 0.01803 0.02083 Eigenvalues --- 0.02122 0.02133 0.02170 0.02187 0.02230 Eigenvalues --- 0.02954 0.03519 0.05000 0.06747 0.07637 Eigenvalues --- 0.07999 0.08866 0.09879 0.11871 0.12179 Eigenvalues --- 0.12519 0.13922 0.15947 0.15995 0.16000 Eigenvalues --- 0.16041 0.19703 0.21995 0.22635 0.23249 Eigenvalues --- 0.24352 0.30097 0.31555 0.33651 0.33712 Eigenvalues --- 0.33807 0.33903 0.34974 0.36505 0.36737 Eigenvalues --- 0.37969 0.38477 0.39663 0.42547 0.44792 Eigenvalues --- 0.45404 0.46831 0.50682 0.55030 0.57336 Eigenvalues --- 1.01132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.50675737D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28684 -0.19674 -0.19239 0.12154 -0.01926 Iteration 1 RMS(Cart)= 0.00102107 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68173 0.00009 -0.00001 0.00027 0.00026 2.68199 R2 2.63260 0.00007 0.00002 0.00017 0.00019 2.63278 R3 2.81773 -0.00024 -0.00048 -0.00034 -0.00082 2.81691 R4 2.63262 0.00008 -0.00007 0.00024 0.00017 2.63279 R5 2.81662 -0.00002 -0.00001 0.00004 0.00003 2.81665 R6 2.65012 0.00001 -0.00013 0.00014 0.00001 2.65013 R7 2.05684 0.00000 -0.00006 0.00005 0.00000 2.05684 R8 2.63759 0.00004 -0.00009 0.00022 0.00013 2.63772 R9 2.05860 0.00003 -0.00005 0.00013 0.00008 2.05869 R10 2.64999 0.00005 -0.00016 0.00022 0.00006 2.65005 R11 2.05870 0.00000 -0.00004 0.00005 0.00002 2.05872 R12 2.05706 -0.00005 0.00004 -0.00015 -0.00011 2.05695 R13 2.09730 0.00001 0.00011 0.00000 0.00010 2.09741 R14 3.36230 0.00008 0.00019 0.00036 0.00054 3.36284 R15 2.09734 0.00003 0.00007 0.00004 0.00012 2.09746 R16 2.09770 -0.00008 -0.00024 -0.00013 -0.00037 2.09733 R17 3.36241 0.00005 0.00045 0.00017 0.00062 3.36303 R18 2.09801 -0.00009 0.00009 -0.00035 -0.00026 2.09776 R19 2.73314 0.00008 0.00013 -0.00003 0.00010 2.73325 R20 2.73356 0.00000 0.00004 -0.00022 -0.00018 2.73338 A1 2.09655 0.00003 -0.00011 0.00009 -0.00002 2.09653 A2 2.01455 0.00001 -0.00012 0.00013 0.00000 2.01456 A3 2.17208 -0.00004 0.00024 -0.00022 0.00002 2.17210 A4 2.09684 -0.00003 0.00002 -0.00009 -0.00006 2.09678 A5 2.01423 0.00003 0.00013 0.00010 0.00024 2.01447 A6 2.17211 0.00000 -0.00016 -0.00002 -0.00017 2.17194 A7 2.08388 0.00001 0.00001 0.00003 0.00004 2.08392 A8 2.10170 -0.00001 0.00000 -0.00007 -0.00006 2.10163 A9 2.09761 0.00000 -0.00002 0.00004 0.00002 2.09763 A10 2.10250 0.00002 0.00002 0.00001 0.00003 2.10252 A11 2.08629 0.00000 0.00002 0.00001 0.00004 2.08633 A12 2.09440 -0.00002 -0.00004 -0.00003 -0.00007 2.09433 A13 2.10253 0.00001 -0.00002 0.00002 0.00001 2.10254 A14 2.09436 -0.00001 -0.00007 -0.00001 -0.00007 2.09429 A15 2.08629 0.00000 0.00009 -0.00002 0.00007 2.08635 A16 2.08406 -0.00003 0.00008 -0.00007 0.00001 2.08407 A17 2.10143 0.00003 -0.00007 0.00008 0.00001 2.10144 A18 2.09769 0.00000 0.00000 -0.00001 -0.00001 2.09768 A19 1.94626 0.00003 0.00058 0.00014 0.00072 1.94698 A20 1.83690 0.00002 0.00034 -0.00016 0.00018 1.83708 A21 1.94626 0.00005 0.00037 0.00045 0.00083 1.94708 A22 1.96025 -0.00003 -0.00047 -0.00019 -0.00065 1.95959 A23 1.81803 -0.00003 -0.00098 0.00029 -0.00069 1.81733 A24 1.95950 -0.00004 0.00017 -0.00053 -0.00035 1.95915 A25 1.94794 -0.00001 0.00024 -0.00032 -0.00008 1.94787 A26 1.83743 -0.00006 -0.00004 -0.00023 -0.00026 1.83717 A27 1.94757 0.00001 -0.00030 0.00016 -0.00015 1.94742 A28 1.96037 0.00000 -0.00014 -0.00037 -0.00051 1.95987 A29 1.81531 0.00003 0.00032 0.00041 0.00073 1.81604 A30 1.95864 0.00003 -0.00008 0.00033 0.00025 1.95889 A31 1.72167 -0.00001 -0.00031 0.00015 -0.00016 1.72151 A32 1.91003 -0.00007 -0.00046 -0.00056 -0.00102 1.90901 A33 1.90768 0.00005 0.00086 0.00009 0.00094 1.90862 A34 1.90902 0.00000 0.00034 -0.00027 0.00006 1.90908 A35 1.90809 0.00002 -0.00016 0.00033 0.00018 1.90827 A36 2.07446 0.00001 -0.00027 0.00024 -0.00003 2.07443 D1 0.00085 0.00000 -0.00065 -0.00024 -0.00089 -0.00004 D2 -3.14106 -0.00001 -0.00045 -0.00022 -0.00067 3.14145 D3 -3.13980 0.00000 -0.00110 -0.00053 -0.00163 -3.14143 D4 0.00147 -0.00001 -0.00090 -0.00051 -0.00141 0.00006 D5 -0.00076 0.00001 0.00037 0.00032 0.00069 -0.00007 D6 3.14064 0.00001 0.00054 0.00031 0.00085 3.14149 D7 3.13980 0.00001 0.00086 0.00063 0.00150 3.14130 D8 -0.00198 0.00001 0.00103 0.00063 0.00166 -0.00032 D9 2.12842 -0.00001 -0.00018 0.00049 0.00031 2.12873 D10 -0.00148 0.00000 -0.00016 0.00074 0.00058 -0.00090 D11 -2.13048 0.00000 -0.00081 0.00123 0.00042 -2.13006 D12 -1.01218 -0.00001 -0.00066 0.00019 -0.00047 -1.01265 D13 3.14109 -0.00001 -0.00064 0.00044 -0.00020 3.14090 D14 1.01210 0.00000 -0.00128 0.00092 -0.00035 1.01174 D15 -0.00028 -0.00001 0.00044 -0.00001 0.00043 0.00016 D16 -3.14157 -0.00001 0.00049 -0.00015 0.00033 -3.14124 D17 -3.14152 0.00000 0.00023 -0.00004 0.00019 -3.14133 D18 0.00037 0.00000 0.00027 -0.00018 0.00009 0.00046 D19 -2.13202 0.00006 0.00153 0.00077 0.00230 -2.12972 D20 -0.00066 0.00002 0.00147 0.00000 0.00147 0.00081 D21 2.12838 0.00002 0.00118 0.00035 0.00153 2.12991 D22 1.00924 0.00005 0.00174 0.00079 0.00253 1.01177 D23 3.14060 0.00001 0.00169 0.00002 0.00171 -3.14088 D24 -1.01355 0.00001 0.00139 0.00037 0.00176 -1.01179 D25 -0.00037 0.00001 0.00002 0.00019 0.00021 -0.00016 D26 3.14103 0.00001 0.00003 0.00036 0.00039 3.14141 D27 3.14092 0.00001 -0.00002 0.00033 0.00031 3.14123 D28 -0.00086 0.00001 -0.00001 0.00050 0.00048 -0.00038 D29 0.00046 0.00000 -0.00030 -0.00012 -0.00041 0.00005 D30 -3.14112 -0.00001 -0.00033 -0.00012 -0.00046 -3.14158 D31 -3.14094 0.00000 -0.00030 -0.00028 -0.00059 -3.14153 D32 0.00066 -0.00001 -0.00034 -0.00029 -0.00063 0.00004 D33 0.00012 -0.00001 0.00010 -0.00014 -0.00004 0.00007 D34 -3.14129 -0.00001 -0.00007 -0.00013 -0.00021 -3.14150 D35 -3.14149 0.00000 0.00013 -0.00013 0.00000 -3.14149 D36 0.00029 0.00000 -0.00004 -0.00012 -0.00016 0.00013 D37 0.00093 0.00001 0.00091 -0.00064 0.00027 0.00120 D38 1.99369 -0.00002 0.00099 -0.00106 -0.00006 1.99363 D39 -1.99004 -0.00002 0.00095 -0.00111 -0.00016 -1.99019 D40 -2.11989 -0.00002 0.00024 -0.00060 -0.00035 -2.12025 D41 -0.12713 -0.00005 0.00033 -0.00101 -0.00069 -0.12782 D42 2.17232 -0.00006 0.00028 -0.00106 -0.00078 2.17154 D43 2.12132 0.00006 0.00169 -0.00049 0.00120 2.12252 D44 -2.16910 0.00003 0.00177 -0.00091 0.00086 -2.16824 D45 0.13035 0.00003 0.00173 -0.00096 0.00077 0.13112 D46 -0.00021 -0.00002 -0.00136 0.00039 -0.00097 -0.00117 D47 -1.99376 0.00007 -0.00081 0.00103 0.00021 -1.99354 D48 1.99043 0.00004 -0.00060 0.00066 0.00006 1.99050 D49 2.12309 -0.00007 -0.00117 -0.00035 -0.00152 2.12157 D50 0.12954 0.00002 -0.00062 0.00028 -0.00034 0.12921 D51 -2.16945 -0.00001 -0.00041 -0.00008 -0.00049 -2.16994 D52 -2.12206 -0.00001 -0.00091 0.00015 -0.00076 -2.12282 D53 2.16757 0.00008 -0.00037 0.00079 0.00042 2.16799 D54 -0.13142 0.00005 -0.00015 0.00042 0.00027 -0.13115 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.004120 0.001800 NO RMS Displacement 0.001021 0.001200 YES Predicted change in Energy=-7.395802D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008323 0.057799 -0.019226 2 6 0 1.410577 0.030532 -0.003703 3 6 0 2.132666 1.221311 0.037211 4 6 0 1.444695 2.443083 0.062999 5 6 0 0.049215 2.469958 0.047730 6 6 0 -0.684553 1.275617 0.006444 7 6 0 -0.673611 -1.275422 -0.063176 8 6 0 2.024781 -1.327209 -0.033739 9 1 0 3.220924 1.205691 0.048928 10 1 0 2.007081 3.375554 0.095175 11 1 0 -0.477390 3.423439 0.067959 12 1 0 -1.772661 1.301870 -0.005406 13 1 0 -1.354666 -1.419962 0.801201 14 1 0 2.681676 -1.498085 0.844372 15 16 0 0.653632 -2.460680 -0.081807 16 8 0 0.625402 -3.232051 1.141379 17 8 0 0.654328 -3.159762 -1.348093 18 1 0 -1.335687 -1.371867 -0.948778 19 1 0 2.701913 -1.449822 -0.904800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419246 0.000000 3 C 2.437371 1.393213 0.000000 4 C 2.794208 2.413714 1.402389 0.000000 5 C 2.413774 2.794056 2.428990 1.395822 0.000000 6 C 1.393208 2.437193 2.817909 2.428964 1.402344 7 C 1.490643 2.460262 3.757518 4.281403 3.816104 8 C 2.460075 1.490507 2.551790 3.815883 4.281119 9 H 3.427876 2.158964 1.088434 2.164793 3.414397 10 H 3.883611 3.399230 2.158678 1.089411 2.157682 11 H 3.399288 3.883474 3.415069 2.157668 1.089426 12 H 2.158887 3.427726 3.906390 3.414444 2.164830 13 H 2.160906 3.224650 4.440887 4.827471 4.203579 14 H 3.225317 2.161387 2.889297 4.203983 4.828028 15 S 2.604772 2.604842 3.969731 4.969270 4.969234 16 O 3.545662 3.545724 4.829437 5.834491 5.834463 17 O 3.543683 3.543624 4.826837 5.831615 5.831658 18 H 2.160997 3.225190 4.441421 4.827841 4.203641 19 H 3.225297 2.161243 2.889010 4.203801 4.827918 6 7 8 9 10 6 C 0.000000 7 C 2.552012 0.000000 8 C 3.757234 2.699049 0.000000 9 H 3.906334 4.619079 2.802352 0.000000 10 H 3.415040 5.370545 4.704563 2.486736 0.000000 11 H 2.158666 4.704784 5.370276 4.312342 2.485082 12 H 1.088490 2.802442 4.618812 4.994807 4.312393 13 H 2.889089 1.109899 3.482296 5.328788 5.898880 14 H 4.441514 3.482983 1.109860 2.869481 4.976819 15 S 3.969691 1.779539 1.779639 4.477762 5.993728 16 O 4.829402 2.639467 2.639618 5.255829 6.831106 17 O 4.827004 2.639161 2.638923 5.253214 6.828127 18 H 2.888875 1.109927 3.483107 5.329346 5.899317 19 H 4.441456 3.483232 1.110085 2.868922 4.976644 11 12 13 14 15 11 H 0.000000 12 H 2.486799 0.000000 13 H 4.976523 2.869442 0.000000 14 H 5.899484 5.329446 4.037329 0.000000 15 S 5.993705 4.477669 2.428180 2.428449 0.000000 16 O 6.831099 5.255688 2.705560 2.706126 1.446373 17 O 6.828215 5.253498 3.417957 3.417341 1.446442 18 H 4.976483 2.868756 1.750743 4.401196 2.427868 19 H 5.899398 5.329403 4.400814 1.749954 2.427881 16 17 18 19 16 O 0.000000 17 O 2.490690 0.000000 18 H 3.416857 2.704844 0.000000 19 H 3.416883 2.704258 4.038592 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 0.698680 0.709685 0.000302 2 6 0 0.698749 -0.709561 0.000447 3 6 0 1.903677 -1.408984 0.000176 4 6 0 3.112435 -0.697931 -0.000049 5 6 0 3.112425 0.697890 -0.000195 6 6 0 1.903707 1.408925 -0.000064 7 6 0 -0.647616 1.349611 0.000835 8 6 0 -0.647418 -1.349438 0.001027 9 1 0 1.909014 -2.497405 -0.000048 10 1 0 4.055930 -1.242571 -0.000090 11 1 0 4.055949 1.242511 -0.000383 12 1 0 1.908994 2.497402 -0.000270 13 1 0 -0.780870 2.018352 0.876567 14 1 0 -0.781256 -2.018977 0.876009 15 16 0 -1.807569 0.000068 -0.000063 16 8 0 -2.544918 0.000184 1.244249 17 8 0 -2.541559 -0.000373 -1.246439 18 1 0 -0.781254 2.019263 -0.874176 19 1 0 -0.781425 -2.019330 -0.873946 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275916 0.6757822 0.5999365 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 340.9486113517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000427 -0.000002 -0.000001 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644997228 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9971 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 0.000063448 -0.000005309 0.000019690 2 6 -0.000023674 -0.000024762 0.000026761 3 6 -0.000029785 0.000032692 -0.000013221 4 6 -0.000023121 -0.000040549 -0.000002193 5 6 0.000041002 -0.000007815 0.000003389 6 6 -0.000052851 -0.000019769 -0.000006597 7 6 0.000070097 0.000071505 -0.000005658 8 6 0.000029459 -0.000086320 -0.000093461 9 1 -0.000006942 -0.000003990 0.000012087 10 1 -0.000003008 0.000000541 -0.000003468 11 1 0.000003246 -0.000006017 -0.000001580 12 1 0.000026470 0.000008590 0.000003004 13 1 -0.000019284 -0.000025784 -0.000014819 14 1 -0.000036940 0.000015551 0.000041612 15 16 0.000047379 0.000060924 -0.000052950 16 8 -0.000001638 0.000019143 0.000056676 17 8 -0.000015415 -0.000009805 -0.000014177 18 1 -0.000027008 -0.000009460 0.000018320 19 1 -0.000041437 0.000030633 0.000026586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093461 RMS 0.000033974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071132 RMS 0.000017093 Search for a local minimum. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 DE= -9.21D-07 DEPred=-7.40D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 7.28D-03 DXMaxT set to 2.67D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00138 0.00770 0.01559 0.01804 0.02055 Eigenvalues --- 0.02124 0.02128 0.02164 0.02191 0.02216 Eigenvalues --- 0.02968 0.03498 0.04803 0.06020 0.07643 Eigenvalues --- 0.07974 0.08903 0.09882 0.11640 0.12258 Eigenvalues --- 0.12515 0.14184 0.15896 0.15991 0.16001 Eigenvalues --- 0.16038 0.19918 0.21980 0.22385 0.23169 Eigenvalues --- 0.24394 0.30178 0.32727 0.33626 0.33695 Eigenvalues --- 0.33777 0.33973 0.35144 0.36577 0.37019 Eigenvalues --- 0.37841 0.38831 0.39592 0.42469 0.44587 Eigenvalues --- 0.45547 0.46784 0.50838 0.54187 0.57846 Eigenvalues --- 1.00917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-7.25482720D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21274 -0.14561 -0.12628 0.07231 -0.01317 Iteration 1 RMS(Cart)= 0.00041618 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68199 -0.00005 0.00005 -0.00016 -0.00011 2.68188 R2 2.63278 -0.00001 0.00003 -0.00007 -0.00003 2.63275 R3 2.81691 -0.00005 -0.00010 -0.00005 -0.00015 2.81676 R4 2.63279 -0.00002 0.00009 -0.00012 -0.00003 2.63277 R5 2.81665 -0.00001 -0.00003 0.00003 0.00000 2.81665 R6 2.65013 -0.00004 0.00001 -0.00012 -0.00011 2.65003 R7 2.05684 -0.00001 0.00000 -0.00002 -0.00002 2.05682 R8 2.63772 -0.00004 0.00003 -0.00013 -0.00010 2.63763 R9 2.05869 0.00000 0.00004 -0.00002 0.00002 2.05870 R10 2.65005 -0.00001 0.00008 -0.00010 -0.00002 2.65002 R11 2.05872 -0.00001 0.00000 -0.00003 -0.00002 2.05869 R12 2.05695 -0.00003 -0.00007 -0.00005 -0.00012 2.05682 R13 2.09741 0.00000 0.00007 -0.00004 0.00003 2.09744 R14 3.36284 -0.00002 -0.00007 0.00001 -0.00006 3.36278 R15 2.09746 0.00000 0.00003 0.00001 0.00005 2.09750 R16 2.09733 0.00001 -0.00010 0.00008 -0.00001 2.09732 R17 3.36303 -0.00007 0.00003 -0.00010 -0.00007 3.36296 R18 2.09776 -0.00005 -0.00005 -0.00011 -0.00017 2.09759 R19 2.73325 0.00004 0.00003 0.00009 0.00012 2.73337 R20 2.73338 0.00002 -0.00006 0.00008 0.00002 2.73340 A1 2.09653 0.00002 0.00012 0.00005 0.00017 2.09670 A2 2.01456 0.00000 -0.00008 0.00001 -0.00007 2.01449 A3 2.17210 -0.00003 -0.00004 -0.00006 -0.00010 2.17199 A4 2.09678 -0.00002 -0.00009 -0.00003 -0.00012 2.09666 A5 2.01447 0.00001 0.00007 0.00002 0.00009 2.01456 A6 2.17194 0.00001 0.00002 0.00001 0.00002 2.17196 A7 2.08392 0.00000 0.00001 0.00001 0.00002 2.08394 A8 2.10163 -0.00001 -0.00002 -0.00003 -0.00005 2.10159 A9 2.09763 0.00000 0.00001 0.00002 0.00003 2.09766 A10 2.10252 0.00001 0.00003 0.00001 0.00005 2.10257 A11 2.08633 0.00000 0.00001 0.00000 0.00001 2.08633 A12 2.09433 -0.00001 -0.00004 -0.00001 -0.00005 2.09428 A13 2.10254 0.00000 0.00001 0.00000 0.00001 2.10256 A14 2.09429 0.00000 -0.00004 0.00002 -0.00001 2.09428 A15 2.08635 0.00000 0.00002 -0.00002 0.00000 2.08635 A16 2.08407 -0.00002 -0.00009 -0.00004 -0.00013 2.08394 A17 2.10144 0.00002 0.00009 0.00006 0.00015 2.10159 A18 2.09768 0.00000 0.00000 -0.00002 -0.00002 2.09766 A19 1.94698 0.00001 0.00019 0.00015 0.00034 1.94732 A20 1.83708 -0.00001 0.00006 -0.00001 0.00005 1.83713 A21 1.94708 0.00002 0.00001 0.00006 0.00007 1.94715 A22 1.95959 0.00000 -0.00011 -0.00005 -0.00016 1.95943 A23 1.81733 -0.00002 -0.00036 -0.00014 -0.00049 1.81684 A24 1.95915 0.00001 0.00022 -0.00001 0.00021 1.95936 A25 1.94787 -0.00002 0.00001 -0.00025 -0.00024 1.94763 A26 1.83717 -0.00001 -0.00007 -0.00002 -0.00008 1.83708 A27 1.94742 0.00000 -0.00020 0.00006 -0.00015 1.94728 A28 1.95987 -0.00001 -0.00007 -0.00021 -0.00028 1.95958 A29 1.81604 0.00002 0.00021 0.00023 0.00044 1.81649 A30 1.95889 0.00002 0.00011 0.00018 0.00029 1.95919 A31 1.72151 0.00001 0.00000 0.00000 0.00000 1.72151 A32 1.90901 -0.00002 -0.00033 -0.00003 -0.00036 1.90865 A33 1.90862 0.00000 0.00031 -0.00010 0.00021 1.90883 A34 1.90908 -0.00002 -0.00002 -0.00017 -0.00019 1.90889 A35 1.90827 0.00001 0.00003 0.00016 0.00020 1.90846 A36 2.07443 0.00002 0.00000 0.00012 0.00012 2.07455 D1 -0.00004 0.00000 -0.00012 0.00004 -0.00008 -0.00012 D2 3.14145 0.00000 0.00003 -0.00001 0.00003 3.14148 D3 -3.14143 0.00000 -0.00016 -0.00007 -0.00023 3.14152 D4 0.00006 0.00000 -0.00001 -0.00012 -0.00012 -0.00006 D5 -0.00007 0.00000 0.00015 0.00000 0.00015 0.00008 D6 3.14149 0.00000 0.00019 0.00001 0.00020 -3.14150 D7 3.14130 0.00000 0.00020 0.00012 0.00032 -3.14157 D8 -0.00032 0.00000 0.00023 0.00013 0.00036 0.00004 D9 2.12873 -0.00001 0.00025 0.00031 0.00056 2.12929 D10 -0.00090 0.00000 0.00024 0.00029 0.00053 -0.00038 D11 -2.13006 -0.00001 -0.00007 0.00027 0.00020 -2.12986 D12 -1.01265 0.00000 0.00021 0.00019 0.00040 -1.01225 D13 3.14090 0.00000 0.00019 0.00017 0.00037 3.14127 D14 1.01174 -0.00001 -0.00011 0.00016 0.00004 1.01179 D15 0.00016 0.00000 0.00000 -0.00008 -0.00008 0.00008 D16 -3.14124 -0.00001 -0.00008 -0.00017 -0.00025 -3.14149 D17 -3.14133 0.00000 -0.00017 -0.00002 -0.00019 -3.14152 D18 0.00046 -0.00001 -0.00025 -0.00012 -0.00037 0.00010 D19 -2.12972 0.00002 -0.00011 0.00030 0.00019 -2.12953 D20 0.00081 0.00000 -0.00023 -0.00012 -0.00034 0.00047 D21 2.12991 0.00001 -0.00025 0.00013 -0.00012 2.12978 D22 1.01177 0.00002 0.00006 0.00024 0.00030 1.01207 D23 -3.14088 -0.00001 -0.00006 -0.00017 -0.00023 -3.14111 D24 -1.01179 0.00000 -0.00009 0.00008 -0.00001 -1.01180 D25 -0.00016 0.00000 0.00009 0.00007 0.00016 0.00000 D26 3.14141 0.00000 0.00014 0.00004 0.00019 -3.14159 D27 3.14123 0.00001 0.00017 0.00017 0.00033 3.14157 D28 -0.00038 0.00000 0.00022 0.00014 0.00036 -0.00002 D29 0.00005 0.00000 -0.00006 -0.00003 -0.00009 -0.00005 D30 -3.14158 0.00000 -0.00007 -0.00002 -0.00008 3.14153 D31 -3.14153 0.00000 -0.00011 0.00000 -0.00012 3.14154 D32 0.00004 0.00000 -0.00012 0.00001 -0.00011 -0.00007 D33 0.00007 0.00000 -0.00006 0.00000 -0.00007 0.00001 D34 -3.14150 0.00000 -0.00010 -0.00002 -0.00011 3.14158 D35 -3.14149 0.00000 -0.00006 -0.00002 -0.00008 -3.14156 D36 0.00013 0.00000 -0.00009 -0.00003 -0.00012 0.00001 D37 0.00120 0.00000 -0.00032 -0.00031 -0.00063 0.00057 D38 1.99363 -0.00002 -0.00045 -0.00051 -0.00095 1.99268 D39 -1.99019 -0.00002 -0.00046 -0.00046 -0.00092 -1.99111 D40 -2.12025 0.00000 -0.00054 -0.00045 -0.00099 -2.12124 D41 -0.12782 -0.00003 -0.00066 -0.00065 -0.00131 -0.12913 D42 2.17154 -0.00002 -0.00067 -0.00060 -0.00128 2.17027 D43 2.12252 0.00002 -0.00015 -0.00025 -0.00040 2.12213 D44 -2.16824 0.00000 -0.00027 -0.00044 -0.00072 -2.16896 D45 0.13112 0.00000 -0.00028 -0.00040 -0.00068 0.13044 D46 -0.00117 0.00000 0.00032 0.00025 0.00057 -0.00060 D47 -1.99354 0.00003 0.00069 0.00034 0.00103 -1.99251 D48 1.99050 0.00001 0.00068 0.00019 0.00087 1.99137 D49 2.12157 -0.00003 0.00025 -0.00019 0.00006 2.12164 D50 0.12921 0.00000 0.00062 -0.00010 0.00052 0.12973 D51 -2.16994 -0.00002 0.00061 -0.00025 0.00036 -2.16958 D52 -2.12282 0.00001 0.00055 0.00009 0.00064 -2.12219 D53 2.16799 0.00003 0.00092 0.00018 0.00109 2.16909 D54 -0.13115 0.00001 0.00090 0.00003 0.00093 -0.13022 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002002 0.001800 NO RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-1.292704D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008214 0.057830 -0.019218 2 6 0 1.410628 0.030473 -0.003776 3 6 0 2.132646 1.221278 0.037199 4 6 0 1.444663 2.442978 0.063029 5 6 0 0.049233 2.469867 0.047941 6 6 0 -0.684562 1.275557 0.006682 7 6 0 -0.673462 -1.275311 -0.063554 8 6 0 2.024876 -1.327243 -0.034101 9 1 0 3.220891 1.205658 0.049090 10 1 0 2.007020 3.375481 0.095078 11 1 0 -0.477341 3.423349 0.068281 12 1 0 -1.772607 1.301854 -0.004923 13 1 0 -1.355007 -1.420245 0.800393 14 1 0 2.681610 -1.498090 0.844129 15 16 0 0.653689 -2.460629 -0.081722 16 8 0 0.625267 -3.230991 1.142173 17 8 0 0.654342 -3.160642 -1.347505 18 1 0 -1.335456 -1.371629 -0.949261 19 1 0 2.701786 -1.449550 -0.905266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419189 0.000000 3 C 2.437227 1.393200 0.000000 4 C 2.794020 2.413669 1.402333 0.000000 5 C 2.413655 2.794049 2.428930 1.395771 0.000000 6 C 1.393190 2.437245 2.817896 2.428919 1.402331 7 C 1.490565 2.460097 3.757306 4.281139 3.815897 8 C 2.460102 1.490508 2.551796 3.815842 4.281115 9 H 3.427724 2.158913 1.088421 2.164749 3.414329 10 H 3.883431 3.399195 2.158638 1.089419 2.157612 11 H 3.399185 3.883455 3.414984 2.157605 1.089414 12 H 2.158908 3.427739 3.906312 3.414324 2.164751 13 H 2.161092 3.224904 4.441152 4.827665 4.203693 14 H 3.225121 2.161214 2.889197 4.203828 4.827836 15 S 2.604738 2.604731 3.969622 4.969100 4.969101 16 O 3.544922 3.545016 4.828650 5.833514 5.833433 17 O 3.544275 3.544121 4.827423 5.832218 5.832328 18 H 2.160996 3.225029 4.441172 4.827527 4.203435 19 H 3.225116 2.161074 2.888855 4.203537 4.827677 6 7 8 9 10 6 C 0.000000 7 C 2.551859 0.000000 8 C 3.757298 2.698998 0.000000 9 H 3.906308 4.618861 2.802314 0.000000 10 H 3.414982 5.370289 4.704532 2.486710 0.000000 11 H 2.158645 4.704599 5.370261 4.312243 2.484967 12 H 1.088425 2.802380 4.618861 4.994716 4.312251 13 H 2.889086 1.109915 3.482619 5.329039 5.899125 14 H 4.441346 3.482819 1.109854 2.869349 4.976730 15 S 3.969612 1.779505 1.779603 4.477644 5.993575 16 O 4.828454 2.639158 2.639466 5.255088 6.830162 17 O 4.827665 2.639331 2.639080 5.253782 6.828739 18 H 2.888786 1.109951 3.483004 5.329110 5.898969 19 H 4.441307 3.482978 1.109997 2.868866 4.976374 11 12 13 14 15 11 H 0.000000 12 H 2.486728 0.000000 13 H 4.976614 2.869276 0.000000 14 H 5.899278 5.329224 4.037604 0.000000 15 S 5.993574 4.477621 2.428041 2.428198 0.000000 16 O 6.830024 5.254741 2.705013 2.705610 1.446438 17 O 6.828916 5.254186 3.417591 3.417185 1.446452 18 H 4.976301 2.868865 1.750438 4.401030 2.428012 19 H 5.899134 5.329261 4.400874 1.750184 2.428005 16 17 18 19 16 O 0.000000 17 O 2.490841 0.000000 18 H 3.416980 2.705266 0.000000 19 H 3.417231 2.704706 4.038233 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 0.698702 0.709597 0.000136 2 6 0 0.698676 -0.709593 0.000330 3 6 0 1.903627 -1.408949 0.000175 4 6 0 3.112316 -0.697888 -0.000074 5 6 0 3.112329 0.697883 -0.000165 6 6 0 1.903644 1.408948 -0.000064 7 6 0 -0.647522 1.349491 0.000232 8 6 0 -0.647477 -1.349507 0.000683 9 1 0 1.908966 -2.497357 0.000223 10 1 0 4.055838 -1.242498 -0.000199 11 1 0 4.055859 1.242469 -0.000295 12 1 0 1.908986 2.497359 -0.000123 13 1 0 -0.781185 2.018797 0.875490 14 1 0 -0.781282 -2.018807 0.875845 15 16 0 -1.807527 0.000037 -0.000075 16 8 0 -2.543846 0.000469 1.244922 17 8 0 -2.542441 -0.000493 -1.245918 18 1 0 -0.781038 2.018987 -0.874948 19 1 0 -0.781191 -2.019246 -0.874339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275802 0.6758174 0.5999720 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 340.9528108729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 -0.000047 0.000002 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) = -0.101645162421 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9971 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 0.000013762 -0.000030711 0.000014277 2 6 -0.000005000 0.000002689 0.000013798 3 6 0.000015661 0.000005059 -0.000000663 4 6 0.000012079 0.000011722 -0.000000683 5 6 -0.000006961 0.000011638 0.000001838 6 6 -0.000022143 0.000005446 -0.000000718 7 6 -0.000000046 0.000005949 -0.000033012 8 6 -0.000008062 -0.000056950 -0.000061584 9 1 0.000004701 -0.000000699 0.000002406 10 1 0.000001150 0.000001257 0.000000625 11 1 -0.000003089 0.000002315 -0.000001281 12 1 -0.000003618 -0.000000225 -0.000001567 13 1 -0.000003959 -0.000003170 0.000002555 14 1 -0.000003395 0.000006361 0.000033860 15 16 0.000032928 0.000018288 0.000001288 16 8 0.000009078 0.000014247 0.000001615 17 8 -0.000014785 0.000008454 0.000006622 18 1 -0.000004224 -0.000007446 0.000009250 19 1 -0.000014077 0.000005774 0.000011375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061584 RMS 0.000016170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039963 RMS 0.000008360 Search for a local minimum. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 DE= -1.65D-07 DEPred=-1.29D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 4.03D-03 DXMaxT set to 2.67D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00137 0.00752 0.01547 0.01801 0.02041 Eigenvalues --- 0.02122 0.02130 0.02172 0.02191 0.02199 Eigenvalues --- 0.03008 0.03835 0.04145 0.05761 0.07676 Eigenvalues --- 0.07993 0.08846 0.09557 0.11327 0.12224 Eigenvalues --- 0.12512 0.14123 0.15927 0.15990 0.16000 Eigenvalues --- 0.16051 0.19704 0.21787 0.22098 0.23181 Eigenvalues --- 0.24415 0.30308 0.32364 0.33658 0.33728 Eigenvalues --- 0.33855 0.33974 0.35089 0.36470 0.36895 Eigenvalues --- 0.37483 0.38712 0.39607 0.42418 0.45448 Eigenvalues --- 0.45570 0.47715 0.50847 0.54406 0.59440 Eigenvalues --- 1.00636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.55363546D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25945 -0.21965 -0.09381 0.05835 -0.00434 Iteration 1 RMS(Cart)= 0.00026716 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00001 -0.00003 0.00003 0.00001 2.68189 R2 2.63275 0.00002 -0.00001 0.00005 0.00004 2.63279 R3 2.81676 0.00000 -0.00003 0.00002 -0.00002 2.81674 R4 2.63277 0.00002 0.00000 0.00005 0.00005 2.63281 R5 2.81665 0.00001 0.00001 0.00005 0.00005 2.81671 R6 2.65003 0.00002 -0.00003 0.00005 0.00002 2.65005 R7 2.05682 0.00000 -0.00001 0.00002 0.00001 2.05683 R8 2.63763 0.00002 -0.00001 0.00005 0.00004 2.63766 R9 2.05870 0.00000 0.00001 0.00000 0.00001 2.05872 R10 2.65002 0.00002 0.00000 0.00005 0.00005 2.65007 R11 2.05869 0.00000 0.00000 0.00001 0.00001 2.05870 R12 2.05682 0.00000 -0.00004 0.00003 -0.00002 2.05681 R13 2.09744 0.00000 0.00001 0.00000 0.00000 2.09744 R14 3.36278 -0.00001 -0.00003 0.00001 -0.00002 3.36276 R15 2.09750 0.00000 -0.00001 -0.00001 -0.00002 2.09749 R16 2.09732 0.00002 0.00000 0.00007 0.00008 2.09740 R17 3.36296 -0.00004 -0.00004 -0.00005 -0.00009 3.36287 R18 2.09759 -0.00002 -0.00006 -0.00004 -0.00010 2.09749 R19 2.73337 -0.00001 0.00003 -0.00003 0.00000 2.73337 R20 2.73340 -0.00001 0.00000 -0.00003 -0.00003 2.73337 A1 2.09670 0.00000 0.00006 -0.00002 0.00004 2.09674 A2 2.01449 0.00000 0.00000 0.00001 0.00000 2.01450 A3 2.17199 0.00000 -0.00006 0.00001 -0.00005 2.17195 A4 2.09666 0.00000 -0.00004 0.00003 -0.00001 2.09665 A5 2.01456 -0.00001 0.00002 -0.00002 -0.00001 2.01456 A6 2.17196 0.00000 0.00002 0.00000 0.00002 2.17198 A7 2.08394 0.00000 0.00000 -0.00001 -0.00001 2.08394 A8 2.10159 0.00000 -0.00002 0.00001 -0.00001 2.10158 A9 2.09766 0.00000 0.00001 0.00000 0.00001 2.09767 A10 2.10257 0.00000 0.00002 -0.00001 0.00001 2.10258 A11 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A12 2.09428 0.00000 -0.00001 0.00001 -0.00001 2.09427 A13 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A14 2.09428 0.00000 0.00000 0.00000 0.00001 2.09428 A15 2.08635 0.00000 -0.00001 -0.00001 -0.00002 2.08634 A16 2.08394 0.00000 -0.00005 0.00001 -0.00004 2.08390 A17 2.10159 0.00000 0.00005 -0.00002 0.00003 2.10162 A18 2.09766 0.00000 -0.00001 0.00001 0.00001 2.09766 A19 1.94732 0.00000 -0.00003 0.00008 0.00005 1.94738 A20 1.83713 -0.00001 -0.00001 -0.00001 -0.00002 1.83711 A21 1.94715 0.00002 0.00009 -0.00001 0.00007 1.94722 A22 1.95943 0.00000 -0.00005 0.00002 -0.00003 1.95941 A23 1.81684 0.00000 0.00002 -0.00010 -0.00008 1.81676 A24 1.95936 0.00000 -0.00002 0.00002 0.00000 1.95936 A25 1.94763 -0.00001 -0.00006 -0.00014 -0.00020 1.94743 A26 1.83708 0.00000 -0.00003 0.00001 -0.00002 1.83706 A27 1.94728 0.00000 -0.00003 0.00004 0.00001 1.94729 A28 1.95958 -0.00001 -0.00007 -0.00008 -0.00016 1.95943 A29 1.81649 0.00001 0.00011 0.00010 0.00021 1.81669 A30 1.95919 0.00000 0.00009 0.00007 0.00016 1.95934 A31 1.72151 0.00002 0.00003 0.00002 0.00005 1.72156 A32 1.90865 0.00000 -0.00011 0.00006 -0.00005 1.90860 A33 1.90883 -0.00001 0.00003 -0.00009 -0.00006 1.90877 A34 1.90889 -0.00001 -0.00007 -0.00009 -0.00016 1.90873 A35 1.90846 0.00001 0.00006 0.00008 0.00014 1.90860 A36 2.07455 0.00001 0.00006 0.00002 0.00008 2.07463 D1 -0.00012 0.00000 0.00002 0.00005 0.00007 -0.00005 D2 3.14148 0.00000 0.00007 0.00002 0.00010 3.14158 D3 3.14152 0.00000 0.00001 0.00000 0.00001 3.14154 D4 -0.00006 0.00000 0.00007 -0.00002 0.00004 -0.00002 D5 0.00008 0.00000 0.00002 -0.00004 -0.00001 0.00006 D6 -3.14150 0.00000 0.00003 -0.00005 -0.00002 -3.14152 D7 -3.14157 0.00000 0.00003 0.00001 0.00005 -3.14153 D8 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D9 2.12929 0.00000 0.00008 0.00021 0.00029 2.12958 D10 -0.00038 0.00000 0.00016 0.00015 0.00030 -0.00008 D11 -2.12986 0.00000 0.00014 0.00013 0.00027 -2.12959 D12 -1.01225 0.00000 0.00007 0.00016 0.00023 -1.01202 D13 3.14127 0.00000 0.00015 0.00009 0.00025 3.14151 D14 1.01179 0.00000 0.00013 0.00008 0.00021 1.01200 D15 0.00008 0.00000 -0.00005 -0.00003 -0.00008 0.00000 D16 -3.14149 0.00000 -0.00010 -0.00002 -0.00013 3.14157 D17 -3.14152 0.00000 -0.00011 0.00000 -0.00011 3.14155 D18 0.00010 0.00000 -0.00016 0.00001 -0.00015 -0.00006 D19 -2.12953 0.00000 -0.00011 0.00006 -0.00004 -2.12957 D20 0.00047 -0.00001 -0.00025 -0.00011 -0.00036 0.00011 D21 2.12978 0.00000 -0.00018 0.00000 -0.00018 2.12960 D22 1.01207 0.00001 -0.00005 0.00003 -0.00002 1.01206 D23 -3.14111 -0.00001 -0.00020 -0.00014 -0.00033 -3.14145 D24 -1.01180 0.00000 -0.00012 -0.00003 -0.00015 -1.01195 D25 0.00000 0.00000 0.00004 0.00000 0.00004 0.00004 D26 -3.14159 0.00000 0.00006 -0.00001 0.00005 -3.14154 D27 3.14157 0.00000 0.00009 -0.00001 0.00008 -3.14153 D28 -0.00002 0.00000 0.00011 -0.00001 0.00010 0.00008 D29 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D30 3.14153 0.00000 0.00000 0.00003 0.00003 3.14155 D31 3.14154 0.00000 -0.00002 0.00002 0.00000 3.14155 D32 -0.00007 0.00000 -0.00002 0.00003 0.00001 -0.00006 D33 0.00001 0.00000 -0.00003 0.00001 -0.00003 -0.00002 D34 3.14158 0.00000 -0.00004 0.00002 -0.00002 3.14156 D35 -3.14156 0.00000 -0.00003 -0.00001 -0.00004 3.14158 D36 0.00001 0.00000 -0.00004 0.00001 -0.00003 -0.00002 D37 0.00057 0.00000 -0.00027 -0.00018 -0.00045 0.00012 D38 1.99268 -0.00001 -0.00037 -0.00025 -0.00062 1.99205 D39 -1.99111 -0.00001 -0.00036 -0.00025 -0.00060 -1.99172 D40 -2.12124 0.00000 -0.00020 -0.00029 -0.00049 -2.12172 D41 -0.12913 -0.00001 -0.00031 -0.00035 -0.00066 -0.12979 D42 2.17027 -0.00001 -0.00029 -0.00035 -0.00064 2.16963 D43 2.12213 0.00001 -0.00018 -0.00019 -0.00037 2.12175 D44 -2.16896 0.00000 -0.00029 -0.00026 -0.00054 -2.16950 D45 0.13044 0.00000 -0.00027 -0.00026 -0.00053 0.12992 D46 -0.00060 0.00001 0.00030 0.00017 0.00047 -0.00013 D47 -1.99251 0.00001 0.00044 0.00012 0.00056 -1.99196 D48 1.99137 0.00000 0.00037 0.00011 0.00047 1.99184 D49 2.12164 -0.00001 0.00016 -0.00004 0.00012 2.12176 D50 0.12973 -0.00001 0.00029 -0.00009 0.00021 0.12993 D51 -2.16958 -0.00001 0.00022 -0.00010 0.00012 -2.16946 D52 -2.12219 0.00000 0.00031 0.00008 0.00039 -2.12180 D53 2.16909 0.00000 0.00045 0.00003 0.00047 2.16956 D54 -0.13022 0.00000 0.00038 0.00001 0.00039 -0.12983 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001211 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-2.610572D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1099 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,18) 1.11 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7796 -DE/DX = 0.0 ! ! R18 R(8,19) 1.11 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1321 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4219 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1299 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4259 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4442 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4012 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4121 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1868 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4684 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9934 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4676 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9931 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5392 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4009 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1869 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5734 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2598 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.5635 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2672 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0972 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.263 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.591 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2571 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5709 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2758 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.077 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2531 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6354 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3576 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3677 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3716 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3468 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8629 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0069 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9936 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9959 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0035 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0043 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9945 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9988 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0024 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 121.9993 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0217 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0319 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9977 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.9813 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.9711 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0047 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0061 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 180.004 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0055 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0131 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0268 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0276 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9875 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -179.9726 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.9718 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -179.9998 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0013 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0012 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0027 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9961 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.9972 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.004 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0004 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.9992 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0016 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0004 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0327 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1719 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.0822 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5379 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.3987 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.3472 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.5888 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -124.272 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 7.4739 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -0.0345 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1626 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.0969 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5609 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4328 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.3077 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.5923 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 124.2795 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) -7.461 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008214 0.057830 -0.019218 2 6 0 1.410628 0.030473 -0.003776 3 6 0 2.132646 1.221278 0.037199 4 6 0 1.444663 2.442978 0.063029 5 6 0 0.049233 2.469867 0.047941 6 6 0 -0.684562 1.275557 0.006682 7 6 0 -0.673462 -1.275311 -0.063554 8 6 0 2.024876 -1.327243 -0.034101 9 1 0 3.220891 1.205658 0.049090 10 1 0 2.007020 3.375481 0.095078 11 1 0 -0.477341 3.423349 0.068281 12 1 0 -1.772607 1.301854 -0.004923 13 1 0 -1.355007 -1.420245 0.800393 14 1 0 2.681610 -1.498090 0.844129 15 16 0 0.653689 -2.460629 -0.081722 16 8 0 0.625267 -3.230991 1.142173 17 8 0 0.654342 -3.160642 -1.347505 18 1 0 -1.335456 -1.371629 -0.949261 19 1 0 2.701786 -1.449550 -0.905266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419189 0.000000 3 C 2.437227 1.393200 0.000000 4 C 2.794020 2.413669 1.402333 0.000000 5 C 2.413655 2.794049 2.428930 1.395771 0.000000 6 C 1.393190 2.437245 2.817896 2.428919 1.402331 7 C 1.490565 2.460097 3.757306 4.281139 3.815897 8 C 2.460102 1.490508 2.551796 3.815842 4.281115 9 H 3.427724 2.158913 1.088421 2.164749 3.414329 10 H 3.883431 3.399195 2.158638 1.089419 2.157612 11 H 3.399185 3.883455 3.414984 2.157605 1.089414 12 H 2.158908 3.427739 3.906312 3.414324 2.164751 13 H 2.161092 3.224904 4.441152 4.827665 4.203693 14 H 3.225121 2.161214 2.889197 4.203828 4.827836 15 S 2.604738 2.604731 3.969622 4.969100 4.969101 16 O 3.544922 3.545016 4.828650 5.833514 5.833433 17 O 3.544275 3.544121 4.827423 5.832218 5.832328 18 H 2.160996 3.225029 4.441172 4.827527 4.203435 19 H 3.225116 2.161074 2.888855 4.203537 4.827677 6 7 8 9 10 6 C 0.000000 7 C 2.551859 0.000000 8 C 3.757298 2.698998 0.000000 9 H 3.906308 4.618861 2.802314 0.000000 10 H 3.414982 5.370289 4.704532 2.486710 0.000000 11 H 2.158645 4.704599 5.370261 4.312243 2.484967 12 H 1.088425 2.802380 4.618861 4.994716 4.312251 13 H 2.889086 1.109915 3.482619 5.329039 5.899125 14 H 4.441346 3.482819 1.109854 2.869349 4.976730 15 S 3.969612 1.779505 1.779603 4.477644 5.993575 16 O 4.828454 2.639158 2.639466 5.255088 6.830162 17 O 4.827665 2.639331 2.639080 5.253782 6.828739 18 H 2.888786 1.109951 3.483004 5.329110 5.898969 19 H 4.441307 3.482978 1.109997 2.868866 4.976374 11 12 13 14 15 11 H 0.000000 12 H 2.486728 0.000000 13 H 4.976614 2.869276 0.000000 14 H 5.899278 5.329224 4.037604 0.000000 15 S 5.993574 4.477621 2.428041 2.428198 0.000000 16 O 6.830024 5.254741 2.705013 2.705610 1.446438 17 O 6.828916 5.254186 3.417591 3.417185 1.446452 18 H 4.976301 2.868865 1.750438 4.401030 2.428012 19 H 5.899134 5.329261 4.400874 1.750184 2.428005 16 17 18 19 16 O 0.000000 17 O 2.490841 0.000000 18 H 3.416980 2.705266 0.000000 19 H 3.417231 2.704706 4.038233 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 0.698702 0.709597 0.000136 2 6 0 0.698676 -0.709593 0.000330 3 6 0 1.903627 -1.408949 0.000175 4 6 0 3.112316 -0.697888 -0.000074 5 6 0 3.112329 0.697883 -0.000165 6 6 0 1.903644 1.408948 -0.000064 7 6 0 -0.647522 1.349491 0.000232 8 6 0 -0.647477 -1.349507 0.000683 9 1 0 1.908966 -2.497357 0.000223 10 1 0 4.055838 -1.242498 -0.000199 11 1 0 4.055859 1.242469 -0.000295 12 1 0 1.908986 2.497359 -0.000123 13 1 0 -0.781185 2.018797 0.875490 14 1 0 -0.781282 -2.018807 0.875845 15 16 0 -1.807527 0.000037 -0.000075 16 8 0 -2.543846 0.000469 1.244922 17 8 0 -2.542441 -0.000493 -1.245918 18 1 0 -0.781038 2.018987 -0.874948 19 1 0 -0.781191 -2.019246 -0.874339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275802 0.6758174 0.5999720 ********************************************************************** 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 -- -1.17792 -1.11936 -1.04469 -1.03177 -0.99817 Alpha occ. eigenvalues -- -0.91464 -0.89282 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59843 -0.59574 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54855 -0.53902 -0.53413 -0.52355 -0.52253 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45928 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02408 0.07692 0.09668 Alpha virt. eigenvalues -- 0.10708 0.12246 0.13356 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16477 0.16962 0.17227 Alpha virt. eigenvalues -- 0.17725 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21152 0.21495 0.32221 0.32730 Alpha virt. eigenvalues -- 0.32959 0.34534 0.36204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956986 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956939 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169664 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137205 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137218 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 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 4.797095 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797102 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842476 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848856 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848854 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842476 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 0.772873 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772903 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555619 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924153 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924187 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772878 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 0.772866 Mulliken charges: 1 1 C 0.043014 2 C 0.043061 3 C -0.169664 4 C -0.137205 5 C -0.137218 6 C -0.169651 7 C -0.797095 8 C -0.797102 9 H 0.157524 10 H 0.151144 11 H 0.151146 12 H 0.157524 13 H 0.227127 14 H 0.227097 15 S 2.444381 16 O -0.924153 17 O -0.924187 18 H 0.227122 19 H 0.227134 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043014 2 C 0.043061 3 C -0.012140 4 C 0.013939 5 C 0.013927 6 C -0.012126 7 C -0.342846 8 C -0.342871 15 S 2.444381 16 O -0.924153 17 O -0.924187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5823 Y= 0.0003 Z= 0.0024 Tot= 5.5823 N-N= 3.409528108729D+02 E-N=-6.097475070464D+02 KE=-3.445636032018D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RPM6|ZDO|C8H8O2S1|OHC15|22-Jan-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-0.0082138266,0.0578299707,-0.0192182116|C,1.41062 78134,0.0304734752,-0.0037760455|C,2.1326462486,1.2212783021,0.0371987 497|C,1.4446631763,2.4429778832,0.0630289582|C,0.049232639,2.469866612 9,0.0479410494|C,-0.684562081,1.2755570375,0.0066819365|C,-0.673461699 9,-1.2753108992,-0.0635535287|C,2.0248759917,-1.3272434088,-0.03410088 82|H,3.2208906785,1.2056580255,0.0490903667|H,2.0070195771,3.375480567 1,0.0950775207|H,-0.4773414813,3.4233492285,0.0682814138|H,-1.77260711 41,1.3018536786,-0.0049228314|H,-1.3550065692,-1.4202447585,0.80039250 97|H,2.681610248,-1.4980897551,0.8441288936|S,0.6536887162,-2.46062908 66,-0.0817217829|O,0.6252665196,-3.2309910908,1.1421725902|O,0.6543422 581,-3.1606418756,-1.3475045864|H,-1.33545621,-1.3716290605,-0.9492607 981|H,2.7017855856,-1.4495496462,-0.9052657158||Version=EM64W-G09RevD. 01|State=1-A|HF=-0.1016452|RMSD=4.597e-009|RMSF=1.617e-005|Dipole=0.04 14802,2.1949729,0.0622132|PG=C01 [X(C8H8O2S1)]||@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 16:13:51 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0082138266,0.0578299707,-0.0192182116 C,0,1.4106278134,0.0304734752,-0.0037760455 C,0,2.1326462486,1.2212783021,0.0371987497 C,0,1.4446631763,2.4429778832,0.0630289582 C,0,0.049232639,2.4698666129,0.0479410494 C,0,-0.684562081,1.2755570375,0.0066819365 C,0,-0.6734616999,-1.2753108992,-0.0635535287 C,0,2.0248759917,-1.3272434088,-0.0341008882 H,0,3.2208906785,1.2056580255,0.0490903667 H,0,2.0070195771,3.3754805671,0.0950775207 H,0,-0.4773414813,3.4233492285,0.0682814138 H,0,-1.7726071141,1.3018536786,-0.0049228314 H,0,-1.3550065692,-1.4202447585,0.8003925097 H,0,2.681610248,-1.4980897551,0.8441288936 S,0,0.6536887162,-2.4606290866,-0.0817217829 O,0,0.6252665196,-3.2309910908,1.1421725902 O,0,0.6543422581,-3.1606418756,-1.3475045864 H,0,-1.33545621,-1.3716290605,-0.9492607981 H,0,2.7017855856,-1.4495496462,-0.9052657158 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.11 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.1099 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7796 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.11 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1321 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4219 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4461 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1299 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4259 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4442 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4012 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4121 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1868 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4684 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5381 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9934 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4676 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9931 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5392 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4009 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4122 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1869 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5734 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2598 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 111.5635 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2672 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 104.0972 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 112.263 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.591 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2571 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 111.5709 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2758 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 104.077 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 112.2531 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6354 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.3576 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.3677 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.3716 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.3468 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.8629 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0069 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9936 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9959 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0035 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0043 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9945 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9988 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0024 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 121.9993 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0217 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -122.0319 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9977 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9813 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 57.9711 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0047 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9939 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.996 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0055 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0131 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0268 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 122.0276 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9875 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9726 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -57.9718 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0001 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.9998 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9987 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0012 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0027 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9961 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.9972 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.004 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0004 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.9992 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9984 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0004 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0327 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 114.1719 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -114.0822 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.5379 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -7.3987 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 124.3472 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 121.5888 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) -124.272 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) 7.4739 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0345 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -114.1626 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 114.0969 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.5609 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 7.4328 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -124.3077 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -121.5923 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) 124.2795 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) -7.461 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008214 0.057830 -0.019218 2 6 0 1.410628 0.030473 -0.003776 3 6 0 2.132646 1.221278 0.037199 4 6 0 1.444663 2.442978 0.063029 5 6 0 0.049233 2.469867 0.047941 6 6 0 -0.684562 1.275557 0.006682 7 6 0 -0.673462 -1.275311 -0.063554 8 6 0 2.024876 -1.327243 -0.034101 9 1 0 3.220891 1.205658 0.049090 10 1 0 2.007020 3.375481 0.095078 11 1 0 -0.477341 3.423349 0.068281 12 1 0 -1.772607 1.301854 -0.004923 13 1 0 -1.355007 -1.420245 0.800393 14 1 0 2.681610 -1.498090 0.844129 15 16 0 0.653689 -2.460629 -0.081722 16 8 0 0.625267 -3.230991 1.142173 17 8 0 0.654342 -3.160642 -1.347505 18 1 0 -1.335456 -1.371629 -0.949261 19 1 0 2.701786 -1.449550 -0.905266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419189 0.000000 3 C 2.437227 1.393200 0.000000 4 C 2.794020 2.413669 1.402333 0.000000 5 C 2.413655 2.794049 2.428930 1.395771 0.000000 6 C 1.393190 2.437245 2.817896 2.428919 1.402331 7 C 1.490565 2.460097 3.757306 4.281139 3.815897 8 C 2.460102 1.490508 2.551796 3.815842 4.281115 9 H 3.427724 2.158913 1.088421 2.164749 3.414329 10 H 3.883431 3.399195 2.158638 1.089419 2.157612 11 H 3.399185 3.883455 3.414984 2.157605 1.089414 12 H 2.158908 3.427739 3.906312 3.414324 2.164751 13 H 2.161092 3.224904 4.441152 4.827665 4.203693 14 H 3.225121 2.161214 2.889197 4.203828 4.827836 15 S 2.604738 2.604731 3.969622 4.969100 4.969101 16 O 3.544922 3.545016 4.828650 5.833514 5.833433 17 O 3.544275 3.544121 4.827423 5.832218 5.832328 18 H 2.160996 3.225029 4.441172 4.827527 4.203435 19 H 3.225116 2.161074 2.888855 4.203537 4.827677 6 7 8 9 10 6 C 0.000000 7 C 2.551859 0.000000 8 C 3.757298 2.698998 0.000000 9 H 3.906308 4.618861 2.802314 0.000000 10 H 3.414982 5.370289 4.704532 2.486710 0.000000 11 H 2.158645 4.704599 5.370261 4.312243 2.484967 12 H 1.088425 2.802380 4.618861 4.994716 4.312251 13 H 2.889086 1.109915 3.482619 5.329039 5.899125 14 H 4.441346 3.482819 1.109854 2.869349 4.976730 15 S 3.969612 1.779505 1.779603 4.477644 5.993575 16 O 4.828454 2.639158 2.639466 5.255088 6.830162 17 O 4.827665 2.639331 2.639080 5.253782 6.828739 18 H 2.888786 1.109951 3.483004 5.329110 5.898969 19 H 4.441307 3.482978 1.109997 2.868866 4.976374 11 12 13 14 15 11 H 0.000000 12 H 2.486728 0.000000 13 H 4.976614 2.869276 0.000000 14 H 5.899278 5.329224 4.037604 0.000000 15 S 5.993574 4.477621 2.428041 2.428198 0.000000 16 O 6.830024 5.254741 2.705013 2.705610 1.446438 17 O 6.828916 5.254186 3.417591 3.417185 1.446452 18 H 4.976301 2.868865 1.750438 4.401030 2.428012 19 H 5.899134 5.329261 4.400874 1.750184 2.428005 16 17 18 19 16 O 0.000000 17 O 2.490841 0.000000 18 H 3.416980 2.705266 0.000000 19 H 3.417231 2.704706 4.038233 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 0.698702 0.709597 0.000136 2 6 0 0.698676 -0.709593 0.000330 3 6 0 1.903627 -1.408949 0.000175 4 6 0 3.112316 -0.697888 -0.000074 5 6 0 3.112329 0.697883 -0.000165 6 6 0 1.903644 1.408948 -0.000064 7 6 0 -0.647522 1.349491 0.000232 8 6 0 -0.647477 -1.349507 0.000683 9 1 0 1.908966 -2.497357 0.000223 10 1 0 4.055838 -1.242498 -0.000199 11 1 0 4.055859 1.242469 -0.000295 12 1 0 1.908986 2.497359 -0.000123 13 1 0 -0.781185 2.018797 0.875490 14 1 0 -0.781282 -2.018807 0.875845 15 16 0 -1.807527 0.000037 -0.000075 16 8 0 -2.543846 0.000469 1.244922 17 8 0 -2.542441 -0.000493 -1.245918 18 1 0 -0.781038 2.018987 -0.874948 19 1 0 -0.781191 -2.019246 -0.874339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275802 0.6758174 0.5999720 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 340.9528108729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_Cheletropic_product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645162423 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17792 -1.11936 -1.04469 -1.03177 -0.99817 Alpha occ. eigenvalues -- -0.91464 -0.89282 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59843 -0.59574 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54855 -0.53902 -0.53413 -0.52355 -0.52253 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45928 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02408 0.07692 0.09668 Alpha virt. eigenvalues -- 0.10708 0.12246 0.13356 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16477 0.16962 0.17227 Alpha virt. eigenvalues -- 0.17725 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21152 0.21495 0.32221 0.32730 Alpha virt. eigenvalues -- 0.32959 0.34534 0.36204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956985 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956939 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169664 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137205 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137218 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 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 4.797095 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797102 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842476 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848856 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848854 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842476 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 0.772873 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772903 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555619 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924153 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924187 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772878 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 0.772866 Mulliken charges: 1 1 C 0.043015 2 C 0.043061 3 C -0.169664 4 C -0.137205 5 C -0.137218 6 C -0.169651 7 C -0.797095 8 C -0.797102 9 H 0.157524 10 H 0.151144 11 H 0.151146 12 H 0.157524 13 H 0.227127 14 H 0.227097 15 S 2.444381 16 O -0.924153 17 O -0.924187 18 H 0.227122 19 H 0.227134 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043015 2 C 0.043061 3 C -0.012140 4 C 0.013939 5 C 0.013927 6 C -0.012126 7 C -0.342846 8 C -0.342871 15 S 2.444381 16 O -0.924153 17 O -0.924187 APT charges: 1 1 C 0.135099 2 C 0.135151 3 C -0.190091 4 C -0.187333 5 C -0.187401 6 C -0.190049 7 C -1.152543 8 C -1.152552 9 H 0.187806 10 H 0.190316 11 H 0.190321 12 H 0.187809 13 H 0.271830 14 H 0.271821 15 S 3.461461 16 O -1.257648 17 O -1.257579 18 H 0.271831 19 H 0.271836 Sum of APT charges = 0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135099 2 C 0.135151 3 C -0.002284 4 C 0.002983 5 C 0.002920 6 C -0.002240 7 C -0.608882 8 C -0.608895 15 S 3.461461 16 O -1.257648 17 O -1.257579 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5823 Y= 0.0003 Z= 0.0024 Tot= 5.5823 N-N= 3.409528108729D+02 E-N=-6.097475070420D+02 KE=-3.445636032008D+01 Exact polarizability: 112.853 0.001 89.451 -0.012 0.002 42.432 Approx polarizability: 83.516 0.001 79.040 -0.012 0.002 32.955 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 --- -3.2340 -1.3962 -0.4568 -0.0094 0.2014 0.4912 Low frequencies --- 51.5920 127.7992 230.3868 Diagonal vibrational polarizability: 47.8194570 41.0223758 108.7531461 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 -- 51.5918 127.7992 230.3868 Red. masses -- 5.0462 3.8453 3.5018 Frc consts -- 0.0079 0.0370 0.1095 IR Inten -- 7.7763 0.0000 12.2114 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 -0.01 0.14 -0.33 0.07 -0.13 0.23 -0.15 0.13 -0.19 14 1 -0.01 -0.14 -0.33 -0.07 -0.13 -0.23 -0.15 -0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 0.23 0.00 0.13 0.00 -0.18 0.00 0.08 0.00 -0.01 17 8 -0.23 0.00 0.13 0.00 0.18 0.00 -0.08 0.00 -0.01 18 1 0.01 -0.14 -0.33 -0.07 0.13 0.23 0.15 -0.13 -0.19 19 1 0.01 0.14 -0.33 0.07 0.13 -0.23 0.15 0.13 -0.19 4 5 6 A A A Frequencies -- 263.3749 298.7458 299.2678 Red. masses -- 3.2580 10.8261 5.8768 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0001 13.1147 20.9261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.17 -0.01 0.00 0.03 0.25 0.00 2 6 0.00 0.00 -0.03 0.17 0.01 0.00 -0.03 0.25 0.00 3 6 0.00 0.00 0.02 0.21 0.03 0.00 -0.16 0.04 0.00 4 6 0.00 0.00 0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 5 6 0.00 0.00 -0.04 0.23 0.00 0.00 0.07 -0.16 0.00 6 6 0.00 0.00 -0.02 0.21 -0.03 0.00 0.16 0.04 0.00 7 6 0.00 0.00 0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 8 6 0.00 0.00 -0.18 0.08 0.11 0.00 0.05 0.16 0.00 9 1 0.00 0.00 0.03 0.22 0.03 0.00 -0.37 0.04 0.00 10 1 0.00 0.00 0.09 0.23 -0.02 0.00 -0.14 -0.28 0.00 11 1 0.00 0.00 -0.09 0.22 0.02 0.00 0.14 -0.28 0.00 12 1 0.00 0.00 -0.03 0.21 -0.03 0.00 0.38 0.04 0.00 13 1 0.03 -0.24 0.38 0.10 -0.12 0.00 -0.10 0.13 0.00 14 1 -0.03 -0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 18 1 -0.03 0.24 0.38 0.10 -0.12 0.00 -0.10 0.13 0.00 19 1 0.03 0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.9150 403.9469 450.0130 Red. masses -- 2.6823 2.5578 6.7350 Frc consts -- 0.1668 0.2459 0.8036 IR Inten -- 7.9687 14.2656 151.1809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 -0.18 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 0.05 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 0.05 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 7 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 0.13 0.00 8 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 0.13 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 0.15 0.00 11 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 0.15 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 13 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 14 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 15 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 19 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9348 495.8811 535.1855 Red. masses -- 2.3523 12.6016 6.0898 Frc consts -- 0.2868 1.8257 1.0277 IR Inten -- 0.0000 151.6375 0.4649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 0.01 0.00 0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 0.16 0.00 0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 -0.11 0.00 -0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 0.15 0.00 0.04 0.10 0.00 13 1 -0.10 0.13 -0.13 0.09 0.15 -0.02 0.28 -0.12 0.01 14 1 0.10 0.13 0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 18 1 0.10 -0.13 -0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 19 1 -0.10 -0.13 0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 13 14 15 A A A Frequencies -- 586.9441 637.9317 796.5247 Red. masses -- 6.5187 2.5558 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9854 0.0000 43.7006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 -0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 -0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 -0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 -0.16 0.21 -0.02 -0.18 0.22 -0.15 0.06 -0.09 0.06 14 1 -0.16 -0.21 -0.02 0.18 0.22 0.15 0.06 0.09 0.06 15 16 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 -0.09 0.00 0.01 0.00 -0.01 0.00 0.01 17 8 -0.01 0.00 0.09 0.00 -0.01 0.00 0.01 0.00 0.01 18 1 -0.16 0.21 0.02 0.18 -0.22 -0.15 -0.06 0.09 0.06 19 1 -0.16 -0.21 0.02 -0.18 -0.22 0.15 -0.06 -0.09 0.06 16 17 18 A A A Frequencies -- 797.8542 824.5972 850.0005 Red. masses -- 4.5351 5.8584 6.3762 Frc consts -- 1.7009 2.3470 2.7143 IR Inten -- 38.4412 12.0316 198.6413 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.09 0.05 0.00 0.00 -0.02 0.00 2 6 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 0.00 3 6 0.03 -0.06 0.00 0.05 0.24 0.00 0.05 -0.01 0.00 4 6 -0.03 -0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 0.00 5 6 -0.03 0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 0.00 6 6 0.03 0.06 0.00 -0.05 0.24 0.00 -0.05 -0.01 0.00 7 6 0.15 0.32 0.00 0.13 -0.14 0.00 0.24 0.30 0.00 8 6 0.15 -0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 0.00 9 1 0.03 -0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 0.00 10 1 0.01 0.06 0.00 0.30 -0.08 0.00 0.13 0.09 0.00 11 1 0.01 -0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 0.00 12 1 0.04 0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 0.00 13 1 0.26 0.32 -0.02 0.20 -0.13 0.02 0.25 0.27 -0.03 14 1 0.26 -0.32 -0.02 -0.20 -0.13 -0.02 -0.25 0.27 0.03 15 16 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 0.00 16 8 -0.04 0.00 0.07 0.00 -0.02 0.00 0.00 0.02 0.00 17 8 -0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 0.02 0.00 18 1 0.26 0.32 0.02 0.20 -0.13 -0.02 0.25 0.27 0.03 19 1 0.26 -0.32 0.02 -0.20 -0.13 0.02 -0.25 0.27 -0.03 19 20 21 A A A Frequencies -- 874.6021 885.0828 900.1686 Red. masses -- 1.4867 2.9395 1.8409 Frc consts -- 0.6700 1.3567 0.8789 IR Inten -- 0.0002 11.8061 61.7390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 -0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 -0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 -0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 -0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 -0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 -0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 -0.26 -0.16 0.00 0.00 0.00 0.07 13 1 -0.07 -0.32 0.16 0.37 -0.08 0.03 0.06 0.39 -0.18 14 1 0.07 -0.32 -0.16 0.37 0.08 0.03 0.06 -0.39 -0.18 15 16 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 17 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 18 1 0.07 0.32 0.16 0.37 -0.08 -0.03 -0.06 -0.39 -0.18 19 1 -0.07 0.32 -0.16 0.37 0.08 -0.03 -0.06 0.39 -0.18 22 23 24 A A A Frequencies -- 913.2104 956.4636 983.6150 Red. masses -- 1.4436 1.4839 1.6450 Frc consts -- 0.7093 0.7998 0.9377 IR Inten -- 0.0001 1.9705 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 0.16 0.21 -0.09 -0.17 -0.10 0.03 -0.07 -0.02 0.00 14 1 -0.16 0.21 0.09 -0.17 0.10 0.03 0.07 -0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.16 -0.21 -0.09 0.17 0.10 0.03 0.07 0.02 0.00 19 1 0.16 -0.21 0.09 0.17 -0.09 0.03 -0.07 0.02 0.00 25 26 27 A A A Frequencies -- 1028.4553 1036.0518 1052.3906 Red. masses -- 15.6071 1.2136 1.1908 Frc consts -- 9.7262 0.7675 0.7770 IR Inten -- 438.5560 93.1817 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.08 2 6 0.03 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.08 3 6 -0.08 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 4 6 0.01 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.01 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.08 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 7 6 0.03 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 8 6 0.03 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 9 1 0.03 0.04 0.00 0.00 0.00 0.16 0.00 0.00 0.08 10 1 -0.10 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 11 1 -0.10 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 1 0.03 -0.04 0.00 0.00 0.00 0.16 0.00 0.00 -0.08 13 1 -0.11 0.07 -0.05 0.48 0.00 0.05 -0.49 -0.02 -0.04 14 1 -0.11 -0.07 -0.05 0.48 0.00 0.05 0.49 -0.02 0.04 15 16 0.35 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 16 8 -0.32 0.00 0.50 0.02 0.00 -0.03 0.00 0.00 0.00 17 8 -0.32 0.00 -0.50 -0.02 0.00 -0.03 0.00 0.00 0.00 18 1 -0.12 0.07 0.05 -0.48 0.00 0.05 0.49 0.02 -0.04 19 1 -0.12 -0.07 0.05 -0.48 0.00 0.05 -0.49 0.02 0.04 28 29 30 A A A Frequencies -- 1076.3630 1136.9430 1146.4588 Red. masses -- 3.4448 1.4859 1.5240 Frc consts -- 2.3514 1.1316 1.1802 IR Inten -- 76.7250 16.4839 7.7191 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 2 6 0.06 -0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 3 6 -0.18 0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 4 6 0.06 0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 5 6 0.06 -0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 6 6 -0.18 -0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 7 6 0.07 -0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 8 6 0.07 0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 9 1 0.49 0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 10 1 -0.23 -0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 11 1 -0.23 0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 12 1 0.49 -0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 13 1 0.00 -0.03 0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 14 1 0.00 0.03 0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 15 16 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 16 8 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 -0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 19 1 0.00 0.03 -0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 31 32 33 A A A Frequencies -- 1185.6939 1204.2047 1209.0849 Red. masses -- 6.3961 1.1304 1.1624 Frc consts -- 5.2979 0.9658 1.0012 IR Inten -- 627.7088 130.7171 29.9109 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 2 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.00 -0.07 0.04 0.06 0.00 -0.05 -0.06 0.00 8 6 0.00 0.00 -0.07 -0.04 0.06 0.00 -0.05 0.06 0.00 9 1 0.00 0.00 0.01 0.24 -0.01 0.00 0.11 -0.01 0.00 10 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.07 -0.16 0.00 11 1 0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.15 0.00 12 1 0.00 0.00 0.01 -0.24 -0.01 0.00 0.12 0.01 0.00 13 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 0.19 0.35 -0.27 14 1 -0.33 0.26 0.10 0.18 -0.34 -0.26 0.19 -0.34 -0.26 15 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 0.19 0.35 0.27 19 1 0.33 -0.26 0.09 0.18 -0.35 0.26 0.19 -0.34 0.26 34 35 36 A A A Frequencies -- 1219.2353 1232.4539 1246.4669 Red. masses -- 1.1972 1.2292 1.3705 Frc consts -- 1.0486 1.1000 1.2545 IR Inten -- 55.8533 119.9799 291.3788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 0.03 0.00 0.03 -0.03 0.00 2 6 0.07 0.03 0.00 0.02 -0.03 0.00 0.03 0.03 0.00 3 6 0.03 0.00 0.00 -0.05 0.02 0.00 0.05 0.04 0.00 4 6 -0.02 0.01 0.00 0.02 0.05 0.00 -0.06 -0.02 0.00 5 6 0.02 0.01 0.00 0.02 -0.05 0.00 -0.06 0.02 0.00 6 6 -0.03 0.00 0.00 -0.05 -0.02 0.00 0.05 -0.04 0.00 7 6 -0.04 0.00 0.00 0.04 -0.03 0.00 0.08 0.00 0.00 8 6 0.04 0.00 0.00 0.04 0.03 0.00 0.08 0.00 0.00 9 1 -0.05 0.00 0.00 -0.31 0.02 0.00 0.05 0.04 0.00 10 1 -0.14 -0.22 0.00 0.25 0.44 0.00 -0.21 -0.27 0.00 11 1 0.15 -0.22 0.00 0.25 -0.44 0.00 -0.21 0.27 0.00 12 1 0.05 0.00 0.00 -0.31 -0.02 0.00 0.05 -0.04 0.00 13 1 0.39 -0.14 0.18 -0.14 0.16 -0.16 -0.39 0.09 -0.15 14 1 -0.40 -0.14 -0.18 -0.14 -0.16 -0.16 -0.39 -0.09 -0.15 15 16 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 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 0.39 -0.14 -0.18 -0.14 0.16 0.16 -0.39 0.09 0.15 19 1 -0.40 -0.14 0.18 -0.14 -0.16 0.16 -0.39 -0.09 0.15 37 38 39 A A A Frequencies -- 1256.1153 1288.6328 1374.3811 Red. masses -- 1.9386 1.5781 3.9684 Frc consts -- 1.8022 1.5439 4.4166 IR Inten -- 51.8735 0.2417 58.0996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 0.00 2 6 0.06 0.14 0.00 0.07 0.00 0.00 0.22 -0.01 0.00 3 6 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 4 6 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 5 6 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 6 6 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 7 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 8 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 9 1 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 10 1 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 11 1 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 12 1 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 13 1 0.03 0.11 -0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 14 1 -0.03 0.11 0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 15 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 17 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 18 1 0.03 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 19 1 -0.03 0.11 -0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 40 41 42 A A A Frequencies -- 1498.4095 1519.2529 1642.1007 Red. masses -- 5.1524 5.5957 10.3483 Frc consts -- 6.8159 7.6096 16.4406 IR Inten -- 6.2097 78.3985 0.7428 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 0.00 -0.22 0.29 0.00 -0.21 -0.34 0.00 2 6 -0.21 0.07 0.00 -0.22 -0.29 0.00 -0.21 0.34 0.00 3 6 -0.07 -0.19 0.00 0.23 -0.01 0.00 0.08 -0.21 0.00 4 6 0.25 0.17 0.00 -0.06 0.07 0.00 0.11 0.45 0.00 5 6 -0.25 0.17 0.00 -0.06 -0.07 0.00 0.11 -0.45 0.00 6 6 0.07 -0.19 0.00 0.23 0.01 0.00 0.07 0.21 0.00 7 6 -0.08 0.01 0.00 0.08 -0.07 0.00 0.05 0.00 0.00 8 6 0.08 0.01 0.00 0.08 0.07 0.00 0.05 0.00 0.00 9 1 0.01 -0.16 0.00 -0.46 -0.03 0.00 -0.08 -0.12 0.00 10 1 -0.17 -0.50 0.00 -0.16 -0.14 0.00 -0.15 -0.11 0.00 11 1 0.17 -0.50 0.00 -0.16 0.14 0.00 -0.15 0.11 0.00 12 1 -0.01 -0.16 0.00 -0.46 0.03 0.00 -0.08 0.12 0.00 13 1 0.05 0.03 -0.01 0.13 -0.02 0.02 -0.09 -0.02 -0.02 14 1 -0.05 0.03 0.01 0.13 0.02 0.02 -0.09 0.02 -0.02 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 0.05 0.03 0.01 0.13 -0.02 -0.02 -0.09 -0.02 0.02 19 1 -0.05 0.03 -0.01 0.13 0.02 -0.02 -0.09 0.02 0.02 43 44 45 A A A Frequencies -- 1660.0869 2657.8630 2659.1671 Red. masses -- 11.3504 1.0841 1.0854 Frc consts -- 18.4299 4.5120 4.5218 IR Inten -- 2.6593 0.0804 326.1558 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 8 6 0.05 0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 9 1 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.02 -0.03 -0.07 0.32 0.37 -0.07 0.32 0.38 14 1 -0.03 0.02 0.03 0.07 0.32 -0.38 -0.07 -0.31 0.37 15 16 0.00 -0.01 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 0.03 0.02 0.03 0.07 -0.32 0.37 0.07 -0.32 0.38 19 1 -0.03 0.02 -0.03 -0.07 -0.33 -0.38 0.07 0.32 0.37 46 47 48 A A A Frequencies -- 2740.0975 2745.4568 2747.2200 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6442 4.6770 4.7538 IR Inten -- 266.4104 24.1992 4.3342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 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 0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 8 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 9 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 10 1 0.06 -0.03 0.00 0.01 -0.01 0.00 0.55 -0.32 0.00 11 1 -0.06 -0.03 0.00 0.02 0.01 0.00 -0.55 -0.32 0.00 12 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 0.28 0.00 13 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 -0.01 0.05 0.06 14 1 -0.06 -0.29 0.39 0.06 0.29 -0.39 0.01 0.05 -0.07 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 0.06 -0.29 0.39 0.06 -0.29 0.38 -0.01 0.05 -0.06 19 1 -0.06 -0.29 -0.38 0.06 0.29 0.38 0.01 0.05 0.07 49 50 51 A A A Frequencies -- 2753.8541 2758.3239 2767.5756 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7811 4.8065 4.8662 IR Inten -- 88.7110 331.0973 81.5868 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 -0.05 0.00 0.00 -0.04 0.00 4 6 -0.04 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 5 6 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 10 1 0.45 -0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 0.00 11 1 0.45 0.26 0.00 0.25 0.15 0.00 -0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 -0.50 0.00 13 1 0.01 -0.05 -0.06 -0.01 0.04 0.05 0.01 -0.06 -0.08 14 1 0.01 0.05 -0.06 0.01 0.04 -0.05 0.01 0.06 -0.08 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 -0.05 0.06 -0.01 0.04 -0.05 0.01 -0.06 0.08 19 1 0.01 0.05 0.06 0.01 0.04 0.05 0.01 0.06 0.08 ------------------- - 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 -- 714.019372670.456763008.04250 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 -0.00003 Z 0.00001 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52758 0.67582 0.59997 Zero-point vibrational energy 357596.0 (Joules/Mol) 85.46749 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.23 183.87 331.47 378.94 429.83 (Kelvin) 430.58 467.48 581.19 647.47 654.55 713.46 770.01 844.48 917.84 1146.02 1147.93 1186.41 1222.96 1258.36 1273.44 1295.14 1313.90 1376.14 1415.20 1479.72 1490.65 1514.15 1548.64 1635.81 1649.50 1705.95 1732.58 1739.60 1754.21 1773.22 1793.39 1807.27 1854.05 1977.43 2155.87 2185.86 2362.61 2388.49 3824.07 3825.94 3942.38 3950.09 3952.63 3962.18 3968.61 3981.92 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145234 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043589 Sum of electronic and thermal Enthalpies= 0.044533 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.136 35.997 93.732 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.338 Vibration 1 0.596 1.977 4.755 Vibration 2 0.611 1.925 2.979 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176843D-46 -46.752411 -107.651404 Total V=0 0.786351D+16 15.895617 36.601010 Vib (Bot) 0.240957D-60 -60.618061 -139.578244 Vib (Bot) 1 0.400627D+01 0.602740 1.387861 Vib (Bot) 2 0.159607D+01 0.203053 0.467547 Vib (Bot) 3 0.854759D+00 -0.068156 -0.156936 Vib (Bot) 4 0.736242D+00 -0.132979 -0.306196 Vib (Bot) 5 0.637033D+00 -0.195838 -0.450935 Vib (Bot) 6 0.635735D+00 -0.196724 -0.452973 Vib (Bot) 7 0.576850D+00 -0.238937 -0.550173 Vib (Bot) 8 0.439959D+00 -0.356588 -0.821074 Vib (Bot) 9 0.381068D+00 -0.418998 -0.964778 Vib (Bot) 10 0.375435D+00 -0.425465 -0.979669 Vib (Bot) 11 0.332646D+00 -0.478017 -1.100676 Vib (Bot) 12 0.297384D+00 -0.526683 -1.212733 Vib (Bot) 13 0.257812D+00 -0.588697 -1.355526 Vib (V=0) 0.107144D+03 2.029966 4.674170 Vib (V=0) 1 0.453735D+01 0.656802 1.512343 Vib (V=0) 2 0.217256D+01 0.336971 0.775905 Vib (V=0) 3 0.149026D+01 0.173262 0.398950 Vib (V=0) 4 0.138997D+01 0.143006 0.329284 Vib (V=0) 5 0.130982D+01 0.117212 0.269891 Vib (V=0) 6 0.130880D+01 0.116874 0.269112 Vib (V=0) 7 0.126338D+01 0.101536 0.233794 Vib (V=0) 8 0.116601D+01 0.066701 0.153584 Vib (V=0) 9 0.112866D+01 0.052563 0.121031 Vib (V=0) 10 0.112526D+01 0.051253 0.118015 Vib (V=0) 11 0.110054D+01 0.041608 0.095805 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857307D+06 5.933136 13.661551 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013753 -0.000030704 0.000014278 2 6 -0.000004990 0.000002694 0.000013798 3 6 0.000015661 0.000005047 -0.000000663 4 6 0.000012069 0.000011728 -0.000000683 5 6 -0.000006951 0.000011644 0.000001838 6 6 -0.000022143 0.000005435 -0.000000719 7 6 -0.000000046 0.000005950 -0.000033012 8 6 -0.000008062 -0.000056950 -0.000061584 9 1 0.000004701 -0.000000699 0.000002406 10 1 0.000001150 0.000001257 0.000000625 11 1 -0.000003089 0.000002316 -0.000001281 12 1 -0.000003618 -0.000000225 -0.000001568 13 1 -0.000003959 -0.000003171 0.000002555 14 1 -0.000003396 0.000006361 0.000033860 15 16 0.000032929 0.000018288 0.000001287 16 8 0.000009078 0.000014248 0.000001615 17 8 -0.000014785 0.000008454 0.000006623 18 1 -0.000004224 -0.000007446 0.000009250 19 1 -0.000014078 0.000005774 0.000011375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061584 RMS 0.000016170 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039964 RMS 0.000008360 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03130 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06599 0.07698 0.07737 Eigenvalues --- 0.08943 0.09143 0.10738 0.10891 0.10960 Eigenvalues --- 0.10968 0.14917 0.15378 0.15467 0.16230 Eigenvalues --- 0.16736 0.21589 0.22424 0.24285 0.25033 Eigenvalues --- 0.25134 0.26294 0.26406 0.27467 0.28072 Eigenvalues --- 0.28309 0.28530 0.36963 0.39099 0.46344 Eigenvalues --- 0.46738 0.51635 0.52342 0.53753 0.54475 Eigenvalues --- 0.68764 Angle between quadratic step and forces= 70.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033865 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00001 0.00000 -0.00001 -0.00001 2.68187 R2 2.63275 0.00002 0.00000 0.00005 0.00005 2.63280 R3 2.81676 0.00000 0.00000 -0.00002 -0.00002 2.81674 R4 2.63277 0.00002 0.00000 0.00003 0.00003 2.63280 R5 2.81665 0.00001 0.00000 0.00009 0.00009 2.81674 R6 2.65003 0.00002 0.00000 0.00001 0.00001 2.65004 R7 2.05682 0.00000 0.00000 0.00001 0.00001 2.05683 R8 2.63763 0.00002 0.00000 0.00004 0.00004 2.63767 R9 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65002 0.00002 0.00000 0.00002 0.00002 2.65004 R11 2.05869 0.00000 0.00000 0.00001 0.00001 2.05870 R12 2.05682 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09744 0.00000 0.00000 0.00003 0.00003 2.09747 R14 3.36278 -0.00001 0.00000 0.00001 0.00001 3.36278 R15 2.09750 0.00000 0.00000 -0.00003 -0.00003 2.09747 R16 2.09732 0.00002 0.00000 0.00015 0.00015 2.09747 R17 3.36296 -0.00004 0.00000 -0.00018 -0.00018 3.36278 R18 2.09759 -0.00002 0.00000 -0.00012 -0.00012 2.09747 R19 2.73337 -0.00001 0.00000 0.00001 0.00001 2.73338 R20 2.73340 -0.00001 0.00000 -0.00002 -0.00002 2.73338 A1 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 A2 2.01449 0.00000 0.00000 0.00003 0.00003 2.01453 A3 2.17199 0.00000 0.00000 -0.00003 -0.00003 2.17197 A4 2.09666 0.00000 0.00000 0.00003 0.00003 2.09669 A5 2.01456 -0.00001 0.00000 -0.00004 -0.00004 2.01453 A6 2.17196 0.00000 0.00000 0.00001 0.00001 2.17197 A7 2.08394 0.00000 0.00000 -0.00002 -0.00002 2.08393 A8 2.10159 0.00000 0.00000 0.00000 0.00000 2.10158 A9 2.09766 0.00000 0.00000 0.00002 0.00002 2.09768 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00000 0.00000 2.08634 A12 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A13 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A14 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A15 2.08635 0.00000 0.00000 -0.00001 -0.00001 2.08634 A16 2.08394 0.00000 0.00000 -0.00001 -0.00001 2.08393 A17 2.10159 0.00000 0.00000 0.00000 0.00000 2.10158 A18 2.09766 0.00000 0.00000 0.00002 0.00002 2.09768 A19 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A20 1.83713 -0.00001 0.00000 -0.00005 -0.00005 1.83707 A21 1.94715 0.00002 0.00000 0.00017 0.00017 1.94732 A22 1.95943 0.00000 0.00000 -0.00004 -0.00004 1.95940 A23 1.81684 0.00000 0.00000 -0.00010 -0.00010 1.81673 A24 1.95936 0.00000 0.00000 0.00004 0.00004 1.95940 A25 1.94763 -0.00001 0.00000 -0.00031 -0.00031 1.94732 A26 1.83708 0.00000 0.00000 -0.00001 -0.00001 1.83707 A27 1.94728 0.00000 0.00000 0.00004 0.00004 1.94732 A28 1.95958 -0.00001 0.00000 -0.00019 -0.00019 1.95940 A29 1.81649 0.00001 0.00000 0.00025 0.00025 1.81673 A30 1.95919 0.00000 0.00000 0.00021 0.00021 1.95940 A31 1.72151 0.00002 0.00000 0.00007 0.00007 1.72158 A32 1.90865 0.00000 0.00000 0.00002 0.00002 1.90867 A33 1.90883 -0.00001 0.00000 -0.00015 -0.00015 1.90867 A34 1.90889 -0.00001 0.00000 -0.00022 -0.00022 1.90867 A35 1.90846 0.00001 0.00000 0.00021 0.00021 1.90867 A36 2.07455 0.00001 0.00000 0.00008 0.00008 2.07463 D1 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D2 3.14148 0.00000 0.00000 0.00011 0.00011 3.14159 D3 3.14152 0.00000 0.00000 0.00007 0.00007 3.14159 D4 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D5 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D6 -3.14150 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D7 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D8 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D9 2.12929 0.00000 0.00000 0.00030 0.00030 2.12959 D10 -0.00038 0.00000 0.00000 0.00038 0.00038 0.00000 D11 -2.12986 0.00000 0.00000 0.00027 0.00027 -2.12959 D12 -1.01225 0.00000 0.00000 0.00025 0.00025 -1.01201 D13 3.14127 0.00000 0.00000 0.00033 0.00033 3.14159 D14 1.01179 0.00000 0.00000 0.00022 0.00022 1.01201 D15 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D16 -3.14149 0.00000 0.00000 -0.00011 -0.00011 -3.14159 D17 -3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14159 D18 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D19 -2.12953 0.00000 0.00000 -0.00006 -0.00006 -2.12959 D20 0.00047 -0.00001 0.00000 -0.00047 -0.00047 0.00000 D21 2.12978 0.00000 0.00000 -0.00020 -0.00020 2.12959 D22 1.01207 0.00001 0.00000 -0.00007 -0.00007 1.01201 D23 -3.14111 -0.00001 0.00000 -0.00048 -0.00048 -3.14159 D24 -1.01180 0.00000 0.00000 -0.00021 -0.00021 -1.01201 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D28 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D29 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D30 3.14153 0.00000 0.00000 0.00007 0.00007 3.14159 D31 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D32 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D33 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D34 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D35 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D36 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D37 0.00057 0.00000 0.00000 -0.00057 -0.00057 0.00000 D38 1.99268 -0.00001 0.00000 -0.00078 -0.00078 1.99189 D39 -1.99111 -0.00001 0.00000 -0.00078 -0.00078 -1.99189 D40 -2.12124 0.00000 0.00000 -0.00051 -0.00051 -2.12175 D41 -0.12913 -0.00001 0.00000 -0.00072 -0.00072 -0.12985 D42 2.17027 -0.00001 0.00000 -0.00072 -0.00072 2.16954 D43 2.12213 0.00001 0.00000 -0.00038 -0.00038 2.12175 D44 -2.16896 0.00000 0.00000 -0.00059 -0.00059 -2.16954 D45 0.13044 0.00000 0.00000 -0.00059 -0.00059 0.12985 D46 -0.00060 0.00001 0.00000 0.00060 0.00060 0.00000 D47 -1.99251 0.00001 0.00000 0.00062 0.00062 -1.99189 D48 1.99137 0.00000 0.00000 0.00053 0.00053 1.99189 D49 2.12164 -0.00001 0.00000 0.00011 0.00011 2.12175 D50 0.12973 -0.00001 0.00000 0.00013 0.00013 0.12985 D51 -2.16958 -0.00001 0.00000 0.00003 0.00003 -2.16954 D52 -2.12219 0.00000 0.00000 0.00044 0.00044 -2.12175 D53 2.16909 0.00000 0.00000 0.00046 0.00046 2.16954 D54 -0.13022 0.00000 0.00000 0.00037 0.00037 -0.12985 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001473 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-3.917811D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1099 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,18) 1.11 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7796 -DE/DX = 0.0 ! ! R18 R(8,19) 1.11 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1321 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4219 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1299 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4259 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4442 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4012 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4121 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1868 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4684 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9934 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4676 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9931 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5392 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4009 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1869 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5734 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2598 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.5635 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2672 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0972 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.263 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.591 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2571 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5709 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2758 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.077 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2531 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6354 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3576 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3677 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3716 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3468 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8629 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0069 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9936 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9959 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0035 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0043 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9945 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9988 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0024 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 121.9993 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0217 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0319 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9977 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.9813 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.9711 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0047 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.9939 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 180.004 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0055 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0131 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0268 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0276 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9875 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -179.9726 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.9718 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -179.9998 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0013 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0012 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0027 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9961 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.9972 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.004 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0004 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.9992 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0016 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0004 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0327 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1719 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.0822 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5379 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.3987 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.3472 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.5888 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -124.272 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 7.4739 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -0.0345 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1626 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.0969 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5609 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4328 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.3077 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.5923 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 124.2795 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) -7.461 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RPM6|ZDO|C8H8O2S1|OHC15|22-Jan-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.0082138266,0.0578299707,-0.0192182116|C,1. 4106278134,0.0304734752,-0.0037760455|C,2.1326462486,1.2212783021,0.03 71987497|C,1.4446631763,2.4429778832,0.0630289582|C,0.049232639,2.4698 666129,0.0479410494|C,-0.684562081,1.2755570375,0.0066819365|C,-0.6734 616999,-1.2753108992,-0.0635535287|C,2.0248759917,-1.3272434088,-0.034 1008882|H,3.2208906785,1.2056580255,0.0490903667|H,2.0070195771,3.3754 805671,0.0950775207|H,-0.4773414813,3.4233492285,0.0682814138|H,-1.772 6071141,1.3018536786,-0.0049228314|H,-1.3550065692,-1.4202447585,0.800 3925097|H,2.681610248,-1.4980897551,0.8441288936|S,0.6536887162,-2.460 6290866,-0.0817217829|O,0.6252665196,-3.2309910908,1.1421725902|O,0.65 43422581,-3.1606418756,-1.3475045864|H,-1.33545621,-1.3716290605,-0.94 92607981|H,2.7017855856,-1.4495496462,-0.9052657158||Version=EM64W-G09 RevD.01|State=1-A|HF=-0.1016452|RMSD=1.408e-009|RMSF=1.617e-005|ZeroPo int=0.1362011|Thermal=0.1452337|Dipole=0.0414802,2.1949729,0.0622132|D ipoleDeriv=0.0696241,0.4863587,0.0132198,0.1513781,0.2448631,0.0060234 ,0.0039503,0.009781,0.0908086,0.0457025,-0.4788042,-0.0137568,-0.14386 75,0.269271,0.0033251,-0.0044666,-0.0005941,0.0904797,-0.2548563,-0.00 13066,-0.0008256,0.0505664,-0.1302258,0.0020811,0.00059,0.0015061,-0.1 851902,-0.1473476,0.0098506,0.0003291,-0.0689515,-0.2614749,-0.0037766 ,-0.0018304,-0.0028789,-0.1531775,-0.1453808,-0.0142687,-0.0003037,0.0 644928,-0.2636477,-0.0023156,0.0018644,-0.0032006,-0.1531737,-0.256544 4,0.0060939,-0.0006417,-0.0456364,-0.1284182,0.0010366,-0.0020659,0.00 16315,-0.185184,-1.1372799,-0.1614044,-0.0059627,0.0152886,-1.3175252, -0.0085513,-0.001017,-0.0106397,-1.0028247,-1.1320661,0.1545412,0.0027 138,-0.0221764,-1.3228842,-0.0091462,-0.0022105,-0.0071838,-1.0027045, 0.3149259,0.0304712,0.0025846,0.0050416,0.086778,-0.0020074,0.0018763, -0.0017186,0.1617156,0.1456147,0.1147436,0.0030553,0.1053558,0.2699217 ,0.0043576,0.0027953,0.0044555,0.1554113,0.1374559,-0.1097086,-0.00322 81,-0.1003234,0.2782217,0.0022548,-0.0029692,0.002148,0.1552852,0.3132 546,-0.0391481,0.0006343,-0.0137251,0.0884851,-0.0021775,0.0013368,-0. 0024737,0.1616858,0.3159875,0.0475747,-0.030852,0.0535247,0.2100885,-0 .0193196,-0.0890657,0.0109207,0.2894134,0.3093605,-0.0516485,0.0305364 ,-0.0569799,0.214113,-0.0217399,0.0897948,0.0064505,0.2919903,2.734601 3,0.0281719,-0.0074559,0.0282286,4.2073579,0.0213484,-0.0074875,0.0216 985,3.4424245,-0.9693505,-0.0149322,0.0078334,-0.0114747,-1.4537594,0. 187175,0.0140517,0.5063931,-1.3498331,-0.9690375,-0.0029605,0.0010141, -0.0064738,-1.4145006,-0.1907206,-0.0051604,-0.5100843,-1.3891992,0.31 32241,0.0460316,0.0339528,0.0480801,0.2098626,0.01597,0.0924178,-0.014 3457,0.2924064,0.3122177,-0.0496536,-0.032846,-0.0523472,0.2136294,0.0 161872,-0.0924021,-0.0118625,0.2896602|Polar=89.4536154,0.4275442,112. 7911738,0.5397732,1.9421507,42.4910937|HyperPolar=-0.2027084,-3.396244 6,4.2686374,216.9647621,-0.1403748,-0.9120929,1.5312233,1.4530064,79.9 577326,6.7923005|PG=C01 [X(C8H8O2S1)]|NImag=0||0.62775366,-0.02461408, 0.73312553,0.00470514,0.01565533,0.15605858,-0.27113346,-0.05586475,-0 .00391039,0.62976596,0.06328284,-0.07913312,0.00029880,0.02819066,0.73 114523,-0.00062927,-0.00105594,-0.06384864,0.00618261,0.01616642,0.156 08823,-0.04490593,-0.02675092,-0.00129687,-0.16401517,-0.17480088,-0.0 0596096,0.61703857,-0.13334330,0.05312444,-0.00017184,-0.04641009,-0.2 6258746,-0.00602449,0.00931568,0.65727408,-0.00423383,0.00103929,0.004 33593,-0.00242491,-0.00748440,-0.06296303,0.00566129,0.01433127,0.1409 4986,-0.08832158,0.04868249,0.00037381,0.10152604,0.05194930,0.0025299 4,-0.14741588,0.02618728,-0.00022202,0.64833443,0.04883203,-0.03644095 ,-0.00036081,-0.05708778,-0.09419582,-0.00337600,0.15792642,-0.2584843 0,-0.00354895,-0.01583240,0.61482786,0.00037813,-0.00036282,-0.0032137 3,-0.00047369,-0.00213671,0.00479253,0.00340632,-0.00504559,-0.0645754 6,0.00530486,0.01283650,0.14253332,0.10143746,-0.05943176,-0.00054031, -0.09193855,-0.04652203,-0.00228973,-0.04256799,0.14013830,0.00330791, -0.32491736,-0.06202840,-0.00465010,0.64947031,0.04960862,-0.09410777, -0.00216357,-0.04667408,-0.03276323,-0.00134524,0.03188679,0.04945263, 0.00155621,0.07082489,-0.09726444,-0.00007264,0.01421244,0.61367886,0. 00246399,-0.00340317,0.00479123,-0.00229381,-0.00134242,-0.00327129,0. 00032599,0.00278572,0.00618094,-0.00098996,-0.00158113,-0.06549164,0.0 0614569,0.01316603,0.14255056,-0.15578116,0.17081860,0.00365498,-0.038 69869,0.03026072,0.00034316,-0.00734448,-0.00337994,-0.00015096,-0.048 95258,-0.02812035,-0.00139980,-0.15454903,-0.16181885,-0.00548445,0.61 638663,0.04242556,-0.27097414,-0.00526327,0.13685294,0.04681626,0.0027 2529,-0.00070101,-0.11500079,-0.00311303,-0.13637230,0.05593840,-0.000 17587,-0.03007858,-0.25124338,-0.00549139,-0.00805912,0.65795972,0.000 11682,-0.00380448,-0.06282952,0.00328042,0.00151347,0.00443376,-0.0000 7706,-0.00314432,-0.00236059,-0.00438262,0.00105380,0.00607989,-0.0018 5419,-0.00698769,-0.06468782,0.00517836,0.01417980,0.14093952,-0.09083 715,-0.08284489,-0.00263516,-0.03706770,-0.02690769,-0.00122728,-0.002 31579,0.00112175,-0.00005402,0.00044091,-0.00100343,-0.00002449,-0.000 48641,0.00162028,-0.00002497,0.00979121,0.00457702,0.00018380,0.438239 26,-0.07079767,-0.20777977,-0.00488523,-0.02112459,-0.01358261,-0.0007 6673,-0.00117799,0.00193887,-0.00010141,-0.00055697,-0.00074835,-0.000 03136,0.00259688,-0.00185640,-0.00017651,-0.00788558,-0.04618386,-0.00 149155,0.06278060,0.44567148,-0.00230190,-0.00501575,-0.06020279,-0.00 106537,-0.00083292,0.00545965,-0.00011811,-0.00007548,0.00512969,-0.00 001243,-0.00003580,0.00015856,0.00000310,-0.00018780,0.00560766,-0.000 16008,-0.00135146,0.00463295,0.00219289,0.00204466,0.39632118,-0.03521 447,0.02775550,0.00029845,-0.08520053,0.07824960,0.00186473,0.00983650 ,-0.00670421,-0.00012511,-0.00064805,-0.00166255,-0.00011693,0.0004986 2,0.00095661,0.00003018,-0.00230728,-0.00095751,-0.00011120,-0.0243122 4,-0.00311334,-0.00050026,0.43349031,0.02197110,-0.01546360,-0.0003255 1,0.06620102,-0.21359452,-0.00347440,0.00575558,-0.04623747,-0.0013339 3,-0.00263985,-0.00169136,-0.00023075,0.00051056,-0.00080654,-0.000020 81,0.00134274,0.00192941,-0.00007228,0.00441280,0.00939923,-0.00000353 ,-0.06245000,0.45055793,0.00013977,-0.00026078,0.00548958,0.00152817,- 0.00332160,-0.06011546,0.00021699,-0.00147772,0.00463604,-0.00014354,- 0.00022026,0.00560527,0.00001757,-0.00001610,0.00015947,-0.00004763,-0 .00009851,0.00512998,-0.00028188,-0.00009019,0.01132758,-0.00120343,0. 00076567,0.39619590,-0.00086742,-0.00156477,-0.00011827,-0.02647252,-0 .01553567,-0.00079703,-0.21973269,0.00244569,-0.00194803,-0.02578781,0 .01479896,0.00005244,-0.00026692,0.00135202,-0.00002457,0.00062772,-0. 00001327,0.00000613,-0.00001073,0.00061418,0.00002369,-0.00129624,0.00 082778,0.00003526,0.27287983,-0.00079357,-0.00221418,-0.00022841,-0.02 945936,-0.00618199,-0.00067276,0.00232594,-0.03416868,0.00023569,0.029 01547,-0.00736316,-0.00002554,0.00106828,-0.00266129,-0.00020413,-0.00 007568,0.00015607,0.00000188,-0.00039814,-0.00034981,0.00000226,0.0007 3673,-0.00020063,0.00006860,-0.00257994,0.05386241,-0.00009620,-0.0002 3772,0.00575041,-0.00118182,-0.00051604,0.00608446,-0.00195070,0.00023 884,-0.04177961,0.00044476,-0.00018773,0.00552186,-0.00003353,-0.00020 135,0.00518699,0.00000438,0.00000372,0.00005719,-0.00000421,0.00001395 ,-0.00060214,0.00003280,0.00006959,-0.00238740,0.00275311,0.00080477,0 .02362609,-0.00008853,0.00012653,-0.00000136,-0.00077883,0.00101473,-0 .00004110,0.00688683,0.00909652,0.00026664,-0.08338679,-0.08188559,-0. 00272682,-0.03157768,-0.02609966,-0.00114003,-0.00311825,0.00040976,-0 .00008557,0.00026354,0.00036012,0.00002345,0.00003907,0.00071673,0.000 02529,0.00054887,0.00086001,0.00004319,0.11220392,-0.00040480,0.000181 02,-0.00000904,0.00209259,-0.00209617,-0.00017990,-0.00536366,-0.04088 227,-0.00133703,-0.08196723,-0.16954547,-0.00444905,-0.01162828,-0.002 09584,-0.00034291,0.00028584,0.00004343,-0.00014489,0.00034689,0.00069 391,0.00004866,-0.00057932,-0.00006060,0.00000410,0.00055066,-0.000331 53,0.00002934,0.09642149,0.21388123,-0.00001545,-0.00000354,0.00034476 ,-0.00001209,-0.00019259,0.00529788,-0.00013178,-0.00117205,0.00543482 ,-0.00272791,-0.00444852,-0.04186157,-0.00074256,-0.00050728,0.0055465 8,-0.00008892,-0.00014301,0.00541881,0.00002317,0.00004884,-0.00092865 ,-0.00001047,0.00001865,-0.00044777,0.00003463,0.00003287,-0.00117025, 0.00366015,0.00633415,0.02374224,-0.00089821,-0.00105646,-0.00009937,- 0.00007770,-0.00011638,-0.00000806,-0.00313986,-0.00028394,-0.00010490 ,-0.03010527,0.02718439,0.00034519,-0.07729981,0.07840710,0.00176004,0 .00667665,-0.01090222,-0.00028693,0.00003375,-0.00072065,-0.00001450,0 .00023741,-0.00034353,0.00000378,-0.00023867,0.00042720,0.00001275,-0. 00074775,0.00017324,0.00001100,0.10504004,-0.00213453,-0.00197460,-0.0 0022510,0.00041514,0.00016976,0.,-0.00015991,0.00006549,-0.00014967,0. 01271318,-0.00359223,-0.00010860,0.07848818,-0.17573016,-0.00280813,0. 00355838,-0.04066840,-0.00123224,0.00057546,-0.00005516,0.00001741,-0. 00033042,0.00072060,0.00004178,0.00014018,0.00006296,0.00001242,-0.000 10952,0.00094002,0.00006042,-0.09234098,0.22115984,-0.00012988,-0.0002 1226,0.00529588,0.00000707,-0.00000576,0.00034496,-0.00010142,-0.00015 128,0.00541842,-0.00005475,0.00005570,0.00556994,0.00176334,-0.0028089 4,-0.04176466,0.00011173,-0.00139702,0.00543095,0.00002139,0.00000262, -0.00044770,0.00000417,0.00004152,-0.00092909,0.00000492,0.00001562,-0 .00032937,0.00000321,0.00006353,-0.00129341,-0.00162364,0.00440579,0.0 2362873,-0.02473912,0.01625825,0.00009826,-0.00077948,0.00151440,-0.00 003238,0.00063031,-0.00000529,0.00000640,-0.00036208,-0.00143583,-0.00 010251,-0.02742016,-0.01401805,-0.00076018,-0.21964080,0.00469695,-0.0 0188645,-0.00135356,-0.00078475,-0.00000986,-0.00001939,-0.00062709,-0 .00001070,-0.00025412,0.00000313,0.00000706,-0.00025974,-0.00012798,-0 .00000272,0.00049412,-0.00058297,0.00000278,0.27275325,0.03018212,-0.0 0794397,-0.00004516,0.00074289,-0.00230325,-0.00021378,0.00005735,0.00 015355,0.00000329,-0.00115206,-0.00256485,-0.00022700,-0.02823473,-0.0 0570457,-0.00062996,0.00481669,-0.03426029,0.00026119,-0.00069372,-0.0 0014157,0.00005417,0.00038530,-0.00034087,0.00001164,0.00000644,0.0000 0789,0.00002432,-0.00041499,0.00008436,0.00000674,-0.00089228,-0.00027 588,0.00001459,-0.00587356,0.05398909,0.00048149,-0.00020210,0.0061118 3,-0.00005310,-0.00020457,0.00575188,0.00000809,0.00000159,0.00005718, -0.00009561,-0.00022983,0.00518549,-0.00115130,-0.00046795,0.00549605, -0.00188305,0.00025845,-0.04177886,-0.00000732,0.00005306,-0.00238834, 0.00001744,0.00000003,-0.00060219,0.00000717,0.00002422,-0.00087013,-0 .00001069,0.00000997,-0.00032971,-0.00000574,0.00001813,-0.00117110,0. 00266269,0.00077246,0.02362481,-0.01226679,-0.01675167,0.01187573,-0.0 0045891,-0.00033241,0.00010205,-0.00006466,-0.00007288,-0.00024492,0.0 0006146,0.00023542,-0.00000605,-0.00016210,-0.00000425,-0.00032862,-0. 00030523,0.00026864,0.00029047,-0.09835522,-0.01365081,0.08557264,0.00 027510,-0.00020182,-0.00106628,-0.00005451,-0.00000191,0.00003785,-0.0 0007395,-0.00012247,0.00004599,0.00007740,-0.00006816,0.00000633,0.000 50025,0.00024564,0.00006384,0.12646569,-0.02060559,-0.01222519,0.01836 919,-0.00073171,-0.00123545,-0.00012544,-0.00013541,-0.00017616,-0.000 68680,-0.00013529,0.00011975,-0.00000012,0.00025016,0.00026342,-0.0005 3770,-0.00020222,-0.00118755,0.00002976,-0.01224351,-0.03862272,0.0173 7295,0.00116094,-0.00080342,0.00086764,-0.00009663,-0.00002915,0.00004 019,-0.00002558,-0.00005453,0.00009458,0.00004792,-0.00003997,0.000050 95,0.00002005,-0.00047633,0.00037016,0.01869323,0.04821827,0.00832347, 0.00960993,-0.00047142,-0.00025993,-0.00037102,-0.00001426,-0.00014769 ,0.00003280,-0.00010101,-0.00004138,-0.00003978,-0.00002958,0.00014444 ,-0.00010441,-0.00006108,-0.00025278,-0.00015419,-0.00012591,0.0865968 3,0.01841530,-0.14309853,-0.00145099,-0.00028011,-0.00091104,0.0000345 3,-0.00002445,0.00004772,0.00002181,0.00003977,0.00003014,-0.00006063, 0.00002363,0.00004777,-0.00009495,0.00014770,0.00024205,-0.10958683,-0 .02348661,0.16662375,-0.00042105,0.00030876,-0.00011583,-0.01041117,0. 01647176,-0.01137924,-0.00030838,-0.00029954,-0.00029289,-0.00017428,0 .00002342,0.00030509,0.00005666,-0.00023228,0.00000800,-0.00006498,0.0 0006804,0.00021898,0.00018034,0.00016926,0.00112230,-0.09362578,0.0154 2100,-0.08379751,0.00048741,-0.00028588,-0.00004405,0.00007674,0.00006 313,-0.00000376,-0.00006685,0.00012212,-0.00004445,-0.00004908,0.00000 325,-0.00003834,-0.00020578,0.00002406,-0.00005385,0.12025520,0.000702 03,-0.00127614,-0.00010556,0.02013611,-0.01364763,0.01926094,0.0001677 4,-0.00118255,0.00004458,-0.00022148,0.00027183,-0.00055517,0.00013761 ,0.00012359,0.00000256,0.00014621,-0.00018422,-0.00069275,-0.00121897, -0.00076432,0.00079952,0.01403354,-0.03969319,0.02093434,-0.00006520,- 0.00046429,0.00037129,-0.00005351,-0.00004054,0.00005007,0.00002402,-0 .00006021,0.00009687,0.00009651,-0.00003302,0.00004371,-0.00001134,0.0 0010313,-0.00003429,-0.02102321,0.04974548,0.00023609,-0.00037357,-0.0 0001126,-0.00816538,0.01028021,-0.00089938,0.00024289,-0.00016968,-0.0 0012687,-0.00015072,-0.00009854,-0.00005744,0.00004159,-0.00004618,-0. 00002853,0.00014971,0.00002841,-0.00009277,0.00146365,-0.00033284,-0.0 0085506,-0.08479925,0.02205416,-0.14676821,0.00010565,0.00013817,0.000 24303,0.00006212,0.00002267,0.00004898,-0.00002231,0.00004318,0.000028 69,-0.00003756,-0.00002301,0.00004610,0.00004286,-0.00003565,0.0002389 8,0.10762969,-0.02811986,0.17131377,0.01363670,0.02284286,0.00071747,0 .01224032,-0.02511955,-0.00061776,-0.00338546,0.00433538,0.00008610,-0 .00042816,-0.00043122,-0.00001249,-0.00040726,0.00049515,0.00001350,-0 .00362690,-0.00424526,-0.00015256,-0.10718460,0.02411116,0.00036390,-0 .10915519,-0.02324720,-0.00100618,0.00016803,-0.00095031,-0.00003291,0 .00005973,0.00052104,0.00001192,0.00006911,-0.00057463,-0.00001822,0.0 0026511,0.00095076,0.00002086,-0.02199030,0.01637678,0.01282834,-0.022 39354,-0.01505555,-0.01369821,0.40236059,0.01172125,-0.04753943,-0.001 34732,-0.01399291,-0.04612069,-0.00159942,0.00209975,-0.00137568,-0.00 000066,-0.00011768,0.00131856,0.00004593,0.00018324,0.00129532,0.00004 867,-0.00201212,-0.00113204,-0.00004075,0.02971925,-0.08782273,0.00009 557,-0.02885160,-0.08575153,-0.00052268,-0.00160705,0.00026915,-0.0000 3161,-0.00082265,-0.00134477,-0.00005408,0.00076914,-0.00135437,-0.000 03635,0.00160754,0.00017055,0.00000229,0.01366054,0.00366953,-0.007673 66,-0.01247338,0.00478074,-0.00743929,0.00317417,0.56591132,0.00041493 ,-0.00122145,0.00574185,-0.00031392,-0.00173082,0.00572100,0.00002465, 0.00002570,-0.00048966,-0.00000363,0.00004301,-0.00038554,0.00000479,0 .00005288,-0.00038529,-0.00009132,-0.00006570,-0.00049321,0.00051418,0 .00003487,-0.07932439,-0.00115114,-0.00044902,-0.07935904,-0.00005139, -0.00002381,0.00074061,-0.00002552,-0.00003916,0.00027652,0.00001916,- 0.00005195,0.00027665,0.00003939,-0.00000492,0.00074212,0.01858198,-0. 01382188,0.00506385,-0.01968720,-0.01342189,0.00436102,-0.00461580,-0. 00668052,0.80177969,-0.00254720,-0.00116254,-0.00018836,-0.00260355,0. 00134454,0.00013720,0.00059494,-0.00087380,-0.00001505,0.00012213,0.00 010212,0.00000259,0.00011823,-0.00013347,-0.00000221,0.00063490,0.0008 2923,0.00002376,0.00389814,0.01900951,-0.01417516,0.00207246,-0.019848 84,0.01478499,-0.00007922,0.00019848,-0.00003664,-0.00002371,-0.000099 97,-0.00000694,-0.00003254,0.00012014,0.00000826,-0.00011132,-0.000191 69,0.00003681,0.00079356,-0.00233640,0.00039890,0.00097622,0.00225143, -0.00027446,-0.05796873,-0.00387877,0.00629381,0.04041065,0.00153219,0 .00132426,-0.00010201,-0.00137889,0.00133235,-0.00014026,-0.00023280,- 0.00027072,0.00000434,0.00000006,-0.00048086,0.00000981,-0.00002338,-0 .00047597,0.00000965,0.00019763,-0.00031167,0.00000821,0.01424244,-0.0 1196592,0.01768649,-0.01516206,-0.01063565,0.01679479,0.00044499,0.000 03778,-0.00004444,0.00024372,0.00036261,0.00000027,-0.00022851,0.00036 748,-0.00000512,-0.00043832,0.00006234,-0.00005546,-0.00212692,-0.0004 4931,0.00065760,0.00205802,-0.00061789,0.00071579,-0.00395564,-0.16472 385,0.17075374,0.00476957,0.17401902,-0.00208698,-0.00134966,-0.000463 85,0.00198707,-0.00140183,-0.00041609,-0.00003016,0.00040363,0.0002277 8,0.00003393,0.00038985,0.00012113,-0.00001899,0.00038849,0.00012058,0 .00005472,0.00042039,0.00022913,-0.00848510,0.01402071,0.00501159,0.00 895691,0.01324714,0.00552144,-0.00030333,-0.00004622,-0.00019471,-0.00 017595,-0.00022343,-0.00009554,0.00016870,-0.00022769,-0.00009166,0.00 030335,-0.00006213,-0.00018735,0.00026914,0.00133476,-0.00355853,-0.00 012026,0.00139175,-0.00356837,0.00616410,0.16395333,-0.32880693,-0.007 40096,-0.19878669,0.36252468,-0.00259796,-0.00120458,0.00007505,-0.002 55258,0.00131885,-0.00011506,0.00059417,-0.00086360,-0.00002415,0.0001 2304,0.00011171,0.00000365,0.00011805,-0.00012426,-0.00000472,0.000635 35,0.00083871,0.00003182,0.00335040,0.01850465,0.01521510,0.00264081,- 0.01867637,-0.01592475,-0.00008761,0.00019486,0.00005000,-0.00002812,- 0.00010573,0.00000265,-0.00002845,0.00011481,-0.00000050,-0.00010308,- 0.00019098,-0.00004559,-0.00058438,-0.00014080,-0.00119211,-0.00064213 ,0.00008148,0.00121271,-0.05782398,0.00001002,0.00013765,0.01496655,0. 00007345,0.00073301,0.04024718,0.00140834,0.00123705,0.00022835,-0.001 26703,0.00124068,0.00020286,-0.00023413,-0.00024543,-0.00003599,0.0000 0255,-0.00045648,-0.00004176,-0.00002377,-0.00045159,-0.00004191,0.000 20104,-0.00028608,-0.00003233,0.01415025,-0.01013712,-0.01822201,-0.01 424414,-0.00888743,-0.01794340,0.00042597,0.00003162,0.00006690,0.0002 3307,0.00034863,0.00002962,-0.00021905,0.00035314,0.00002480,-0.000421 98,0.00005532,0.00005950,-0.00010824,-0.00188410,0.00123658,0.00003272 ,-0.00189188,0.00119158,0.00008925,-0.14636837,-0.16046375,-0.00006734 ,0.01599750,0.00782770,0.00008208,0.15220852,0.00211984,0.00141638,-0. 00032818,-0.00211296,0.00152555,-0.00037659,0.00002616,-0.00045048,0.0 0020408,-0.00003373,-0.00041986,0.00009683,0.00001799,-0.00042353,0.00 009727,-0.00003404,-0.00043026,0.00020386,0.00926754,-0.01445092,0.003 73744,-0.00983955,-0.01450189,0.00318416,0.00033017,0.00006305,-0.0001 8057,0.00019075,0.00024578,-0.00007761,-0.00017999,0.00025537,-0.00008 163,-0.00032559,0.00007145,-0.00018867,-0.00176619,0.00053899,0.000568 53,0.00175921,0.00047279,0.00063299,0.00027247,-0.15365983,-0.34728182 ,0.00048989,-0.00480961,-0.03736189,-0.00023559,0.18693380,0.38449304, -0.01179028,-0.01583941,-0.01301610,-0.00046139,-0.00033323,-0.0001311 7,-0.00007352,-0.00008558,0.00024076,0.00006023,0.00023371,0.00002100, -0.00016634,-0.00002470,0.00032502,-0.00030403,0.00028105,-0.00027946, -0.09451292,-0.00855799,-0.08507345,0.00021525,-0.00026691,0.00107871, -0.00005276,-0.00000027,-0.00004016,-0.00007228,-0.00011873,-0.0000548 8,0.00007619,-0.00006710,-0.00000938,0.00049940,0.00025232,-0.00004394 ,0.00643354,0.00010740,0.00469379,-0.00008025,0.00003313,-0.00010042,- 0.02129439,0.01451433,-0.01840030,-0.00064984,-0.00017820,0.00173261,0 .00081182,-0.00209743,-0.00028829,0.12156761,-0.01968689,-0.01061872,- 0.01936978,-0.00074721,-0.00125918,0.00003994,-0.00015907,-0.00021189, 0.00067694,-0.00013778,0.00011719,0.00000507,0.00024571,0.00022736,0.0 0055872,-0.00021440,-0.00119277,-0.00009390,-0.00711992,-0.03695237,-0 .01157850,0.00109854,-0.00077239,-0.00083546,-0.00009358,-0.00002805,- 0.00004646,-0.00002208,-0.00004680,-0.00009927,0.00004570,-0.00003558, -0.00005450,0.00002350,-0.00044634,-0.00040775,0.00032182,0.00473833,0 .00200007,-0.00002175,0.00007177,0.00000875,0.01676924,0.00246181,0.01 406394,-0.00019569,-0.00177691,-0.00067640,-0.00228363,-0.00034585,-0. 00120597,0.01215707,0.04597105,-0.00967965,-0.01052671,-0.00255888,0.0 0020830,0.00029401,0.00001146,0.00013970,-0.00004079,-0.00005639,0.000 03590,0.00005304,-0.00002567,-0.00013363,0.00011989,-0.00002019,0.0002 3721,0.00010114,-0.00012309,-0.08601586,-0.01265224,-0.14860001,0.0015 4019,0.00028102,-0.00088347,-0.00004203,0.00002027,0.00004477,-0.00002 534,-0.00004668,0.00002069,0.00006390,-0.00002979,0.00004461,0.0001023 1,-0.00018028,0.00021251,-0.00399091,-0.00037029,-0.02448458,-0.000102 20,-0.00000030,-0.00001130,-0.01251102,0.00786217,0.00557604,0.0011559 9,-0.00137351,0.00052680,-0.00042753,-0.00052380,-0.00367796,0.1093997 0,0.01698628,0.17376241,-0.00041892,0.00029455,0.00012315,-0.01088352, 0.01606883,0.01206926,-0.00030902,-0.00031780,0.00027173,-0.00017080,0 .00003773,-0.00030648,0.00005791,-0.00023253,-0.00001887,-0.00005667,0 .00008053,-0.00021452,0.00023922,0.00022215,-0.00108597,-0.09752574,0. 01114425,0.08565145,0.00048908,-0.00028443,0.00003434,0.00007809,0.000 06335,0.00000797,-0.00006841,0.00012055,0.00004904,-0.00005082,0.00000 070,0.00003626,-0.00008481,-0.00002714,0.00009923,0.00641105,-0.000160 75,-0.00393881,-0.02314232,-0.01370311,0.01830965,-0.00057180,0.000162 61,-0.00178163,0.00096082,0.00205778,0.00034172,-0.00020567,0.00002063 ,0.00004482,0.12525270,0.00071362,-0.00129915,0.00005097,0.02010792,-0 .01200158,-0.01942107,0.00018243,-0.00118838,-0.00009979,-0.00024229,0 .00023548,0.00056570,0.00013979,0.00012073,0.00000884,0.00013832,-0.00 022073,0.00068899,-0.00111835,-0.00073902,-0.00081838,0.00968032,-0.03 766636,-0.01470175,-0.00005066,-0.00043464,-0.00040997,-0.00004887,-0. 00003628,-0.00005586,0.00002504,-0.00005231,-0.00010077,0.00009542,-0. 00003168,-0.00004589,0.00002760,0.00007194,0.00000544,-0.00042949,0.00 475985,0.00215600,-0.01608666,0.00364201,0.01300035,0.00016358,-0.0017 9047,-0.00060475,0.00225940,-0.00051409,-0.00116960,-0.00000947,0.0000 9983,0.00002629,-0.01554788,0.04704535,-0.00020658,0.00030905,0.000009 50,0.00907373,-0.01053777,-0.00207984,-0.00023725,0.00010411,-0.000122 27,0.00013504,0.00011533,-0.00002415,-0.00003209,0.00004922,-0.0000268 5,-0.00014125,-0.00003357,-0.00006442,-0.00150318,0.00034503,-0.000940 39,0.08656354,-0.01578547,-0.14484744,-0.00010306,-0.00018208,0.000211 21,-0.00006423,-0.00002588,0.00004341,0.00002156,-0.00004494,0.0000223 3,0.00004064,0.00001869,0.00004650,0.00010050,-0.00000493,-0.00000691, 0.00463674,-0.00053886,-0.02449440,0.01218649,0.00707760,0.00624527,-0 .00123244,-0.00132348,0.00046235,0.00050837,-0.00049638,-0.00366222,-0 .00005362,0.00002853,0.00024220,-0.10969274,0.02092552,0.16898610||-0. 00001375,0.00003070,-0.00001428,0.00000499,-0.00000269,-0.00001380,-0. 00001566,-0.00000505,0.00000066,-0.00001207,-0.00001173,0.00000068,0.0 0000695,-0.00001164,-0.00000184,0.00002214,-0.00000543,0.00000072,0.00 000005,-0.00000595,0.00003301,0.00000806,0.00005695,0.00006158,-0.0000 0470,0.00000070,-0.00000241,-0.00000115,-0.00000126,-0.00000063,0.0000 0309,-0.00000232,0.00000128,0.00000362,0.00000022,0.00000157,0.0000039 6,0.00000317,-0.00000255,0.00000340,-0.00000636,-0.00003386,-0.0000329 3,-0.00001829,-0.00000129,-0.00000908,-0.00001425,-0.00000161,0.000014 79,-0.00000845,-0.00000662,0.00000422,0.00000745,-0.00000925,0.0000140 8,-0.00000577,-0.00001138|||@ ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 16:13:55 2018.