Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1904. 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-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactiv ity\Exercise 3\Cheletropic_Product_OptFreq_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 -4.7291 -2.07325 0.23287 C -3.26839 -2.05206 -0.03364 C -2.5697 -0.86162 -0.03364 C -3.29619 0.34087 -0.03351 C -4.68616 0.34087 -0.03339 C -5.41271 -0.86159 -0.03339 C -5.14117 -3.44577 -0.03387 C -2.8557 -3.46583 -0.28903 H -1.47091 -0.84508 -0.03379 H -2.75023 1.29611 -0.03349 H -5.23216 1.29608 -0.03315 H -6.51147 -0.84489 -0.03319 H -5.8156 -3.77506 0.72877 H -2.17786 -3.53022 0.53637 S -3.99154 -4.25725 -0.03396 H -5.62133 -3.49964 -0.98857 H -2.37196 -3.80516 -1.18108 O -4.13461 -5.42358 -1.2206 O -3.83211 -4.99527 1.45561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.485 estimate D2E/DX2 ! ! R2 R(1,6) 1.4164 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) 1.4948 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) 1.07 estimate D2E/DX2 ! ! R14 R(7,15) 1.4072 estimate D2E/DX2 ! ! R15 R(7,16) 1.07 estimate D2E/DX2 ! ! R16 R(8,14) 1.07 estimate D2E/DX2 ! ! R17 R(8,15) 1.4077 estimate D2E/DX2 ! ! R18 R(8,17) 1.07 estimate D2E/DX2 ! ! R19 R(15,18) 1.67 estimate D2E/DX2 ! ! R20 R(15,19) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.3911 estimate D2E/DX2 ! ! A2 A(2,1,7) 104.991 estimate D2E/DX2 ! ! A3 A(6,1,7) 129.3925 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6778 estimate D2E/DX2 ! ! A5 A(1,2,8) 106.7831 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.5284 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) 118.853 estimate D2E/DX2 ! ! A17 A(1,6,12) 119.7049 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 109.7261 estimate D2E/DX2 ! ! A20 A(1,7,15) 108.183 estimate D2E/DX2 ! ! A21 A(1,7,16) 109.7261 estimate D2E/DX2 ! ! A22 A(13,7,15) 109.7261 estimate D2E/DX2 ! ! A23 A(13,7,16) 109.731 estimate D2E/DX2 ! ! A24 A(15,7,16) 109.7261 estimate D2E/DX2 ! ! A25 A(2,8,14) 95.7405 estimate D2E/DX2 ! ! A26 A(2,8,15) 106.1424 estimate D2E/DX2 ! ! A27 A(2,8,17) 124.5565 estimate D2E/DX2 ! ! A28 A(14,8,15) 109.7276 estimate D2E/DX2 ! ! A29 A(14,8,17) 109.7325 estimate D2E/DX2 ! ! A30 A(15,8,17) 109.7276 estimate D2E/DX2 ! ! A31 A(7,15,8) 109.5728 estimate D2E/DX2 ! ! A32 A(7,15,18) 109.4392 estimate D2E/DX2 ! ! A33 A(7,15,19) 109.4378 estimate D2E/DX2 ! ! A34 A(8,15,18) 109.4525 estimate D2E/DX2 ! ! A35 A(8,15,19) 109.4538 estimate D2E/DX2 ! ! A36 A(18,15,19) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 23.5562 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -155.3959 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 172.2429 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -6.7092 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -23.0964 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 169.237 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -162.5843 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 29.7491 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 137.0002 estimate D2E/DX2 ! ! D10 D(2,1,7,15) 17.3181 estimate D2E/DX2 ! ! D11 D(2,1,7,16) -102.3639 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -80.4113 estimate D2E/DX2 ! ! D13 D(6,1,7,15) 159.9067 estimate D2E/DX2 ! ! D14 D(6,1,7,16) 40.2246 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -12.0385 estimate D2E/DX2 ! ! D16 D(1,2,3,9) 167.9645 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 166.6001 estimate D2E/DX2 ! ! D18 D(8,2,3,9) -13.397 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -118.5286 estimate D2E/DX2 ! ! D20 D(1,2,8,15) -6.0542 estimate D2E/DX2 ! ! D21 D(1,2,8,17) 122.7035 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 62.6944 estimate D2E/DX2 ! ! D23 D(3,2,8,15) 175.1688 estimate D2E/DX2 ! ! D24 D(3,2,8,17) -56.0735 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) 12.3984 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -167.5928 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D37 D(1,7,15,8) -22.19 estimate D2E/DX2 ! ! D38 D(1,7,15,18) -142.2096 estimate D2E/DX2 ! ! D39 D(1,7,15,19) 97.8304 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -141.872 estimate D2E/DX2 ! ! D41 D(13,7,15,18) 98.1083 estimate D2E/DX2 ! ! D42 D(13,7,15,19) -21.8516 estimate D2E/DX2 ! ! D43 D(16,7,15,8) 97.492 estimate D2E/DX2 ! ! D44 D(16,7,15,18) -22.5276 estimate D2E/DX2 ! ! D45 D(16,7,15,19) -142.4875 estimate D2E/DX2 ! ! D46 D(2,8,15,7) 17.2962 estimate D2E/DX2 ! ! D47 D(2,8,15,18) 137.3076 estimate D2E/DX2 ! ! D48 D(2,8,15,19) -102.7145 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 119.6771 estimate D2E/DX2 ! ! D50 D(14,8,15,18) -120.3114 estimate D2E/DX2 ! ! D51 D(14,8,15,19) -0.3335 estimate D2E/DX2 ! ! D52 D(17,8,15,7) -119.6832 estimate D2E/DX2 ! ! D53 D(17,8,15,18) 0.3282 estimate D2E/DX2 ! ! D54 D(17,8,15,19) 120.3061 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 -4.729101 -2.073245 0.232867 2 6 0 -3.268387 -2.052055 -0.033639 3 6 0 -2.569699 -0.861615 -0.033639 4 6 0 -3.296194 0.340873 -0.033509 5 6 0 -4.686157 0.340872 -0.033392 6 6 0 -5.412707 -0.861593 -0.033387 7 6 0 -5.141170 -3.445774 -0.033869 8 6 0 -2.855697 -3.465826 -0.289031 9 1 0 -1.470912 -0.845082 -0.033786 10 1 0 -2.750227 1.296115 -0.033489 11 1 0 -5.232162 1.296081 -0.033154 12 1 0 -6.511469 -0.844891 -0.033185 13 1 0 -5.815598 -3.775057 0.728771 14 1 0 -2.177858 -3.530220 0.536370 15 16 0 -3.991545 -4.257254 -0.033961 16 1 0 -5.621326 -3.499637 -0.988567 17 1 0 -2.371962 -3.805164 -1.181080 18 8 0 -4.134610 -5.423579 -1.220604 19 8 0 -3.832111 -4.995268 1.455608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484979 0.000000 3 C 2.490400 1.380331 0.000000 4 C 2.819955 2.393090 1.404910 0.000000 5 C 2.429135 2.781397 2.434208 1.389963 0.000000 6 C 1.416442 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.391925 1.494753 2.632287 3.840610 4.231652 9 H 3.492175 2.165110 1.098911 2.176728 3.426994 10 H 3.916564 3.388028 2.165269 1.100258 2.158776 11 H 3.417044 3.881550 3.427005 2.158795 1.100248 12 H 2.180933 3.460466 3.941806 3.426956 2.176648 13 H 2.079077 3.168326 4.427784 4.885627 4.335597 14 H 2.953597 1.923313 2.756792 4.069496 4.647746 15 S 2.320578 2.320746 3.681306 4.650407 4.650296 16 H 2.079077 2.922962 4.145296 4.589977 4.066499 17 H 3.248830 2.278944 3.165469 4.400084 4.884905 18 O 3.700099 3.677825 4.966824 5.944832 5.911223 19 O 3.292097 3.346362 4.571501 5.565885 5.605435 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.658645 2.299760 0.000000 9 H 3.941830 4.498266 2.975076 0.000000 10 H 3.427025 5.310567 4.769959 2.494268 0.000000 11 H 2.165214 4.742728 5.328115 4.328000 2.481935 12 H 1.098889 2.939781 4.505488 5.040557 4.327915 13 H 3.038335 1.070000 3.145244 5.295521 5.974473 14 H 4.232073 3.018861 1.070000 2.834575 4.893450 15 S 3.681062 1.407174 1.407683 4.242229 5.690411 16 H 2.813391 1.070000 2.852928 5.018387 5.670505 17 H 4.384967 3.018902 1.070000 3.300039 5.242432 18 O 4.884130 2.516587 2.517189 5.428301 6.962761 19 O 4.669331 2.516567 2.517209 5.001759 6.555103 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.161140 3.106555 0.000000 14 H 5.739887 5.129870 3.651043 0.000000 15 S 5.690225 4.241962 2.035054 2.035514 0.000000 16 H 4.905423 2.958511 1.750099 3.766144 2.035054 17 H 5.959964 5.216933 3.937901 1.750116 2.035514 18 O 6.911474 5.293751 3.056698 3.240469 1.670000 19 O 6.614954 5.159563 2.439555 2.393306 1.670000 16 17 18 19 16 H 0.000000 17 H 3.269369 0.000000 18 O 2.442481 2.393274 0.000000 19 O 3.378194 3.240449 2.727099 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 0.628006 0.738998 0.239068 2 6 0 0.648749 -0.723498 -0.017524 3 6 0 1.839554 -1.421562 -0.018269 4 6 0 3.041636 -0.694471 -0.028701 5 6 0 3.040883 0.695460 -0.038103 6 6 0 1.838038 1.421380 -0.037487 7 6 0 -0.745970 1.148529 -0.024104 8 6 0 -0.765968 -1.138648 -0.263513 9 1 0 1.856681 -2.520316 -0.010968 10 1 0 3.997164 -1.239938 -0.029380 11 1 0 3.995788 1.241941 -0.046041 12 1 0 1.854146 2.520126 -0.044887 13 1 0 -1.072074 1.827999 0.735421 14 1 0 -0.826163 -1.810849 0.566802 15 16 0 -1.556819 -0.001483 -0.012553 16 1 0 -0.804524 1.622107 -0.981808 17 1 0 -1.109181 -1.628656 -1.150641 18 8 0 -2.728716 0.132856 -1.194717 19 8 0 -2.287823 -0.151084 1.481485 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5843645 0.7096620 0.6460057 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1505507483 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) = 0.201682985652 A.U. after 22 cycles NFock= 21 Conv=0.71D-08 -V/T= 1.0059 ********************************************************************** 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 -- -1.33233 -1.13567 -1.07985 -0.99705 -0.98672 Alpha occ. eigenvalues -- -0.88429 -0.88141 -0.81467 -0.80989 -0.74488 Alpha occ. eigenvalues -- -0.69068 -0.67292 -0.64725 -0.61721 -0.61102 Alpha occ. eigenvalues -- -0.58783 -0.57121 -0.56716 -0.52356 -0.51073 Alpha occ. eigenvalues -- -0.49471 -0.48803 -0.45658 -0.40786 -0.39298 Alpha occ. eigenvalues -- -0.35987 -0.35937 -0.34683 -0.34197 Alpha virt. eigenvalues -- -0.05341 -0.04191 0.03404 0.03947 0.05944 Alpha virt. eigenvalues -- 0.06556 0.08777 0.10931 0.11638 0.12109 Alpha virt. eigenvalues -- 0.12327 0.12815 0.13052 0.13477 0.14574 Alpha virt. eigenvalues -- 0.15148 0.15725 0.16349 0.16829 0.17636 Alpha virt. eigenvalues -- 0.17711 0.17785 0.18120 0.32873 0.33196 Alpha virt. eigenvalues -- 0.33882 0.34736 0.34791 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948636 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.926194 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169024 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.101419 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.146460 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125167 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.993397 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 5.016798 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.824682 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.837164 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.833588 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832121 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.682935 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.679359 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.309002 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.693753 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.683794 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 7.097048 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 7.099460 Mulliken charges: 1 1 C 0.051364 2 C 0.073806 3 C -0.169024 4 C -0.101419 5 C -0.146460 6 C -0.125167 7 C -0.993397 8 C -1.016798 9 H 0.175318 10 H 0.162836 11 H 0.166412 12 H 0.167879 13 H 0.317065 14 H 0.320641 15 S 2.690998 16 H 0.306247 17 H 0.316206 18 O -1.097048 19 O -1.099460 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051364 2 C 0.073806 3 C 0.006294 4 C 0.061417 5 C 0.019952 6 C 0.042712 7 C -0.370085 8 C -0.379950 15 S 2.690998 18 O -1.097048 19 O -1.099460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.7070 Y= 0.0458 Z= -1.4754 Tot= 11.7997 N-N= 3.461505507483D+02 E-N=-6.189026389237D+02 KE=-3.436602091651D+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 0.030996815 0.091789192 -0.055049594 2 6 -0.031773493 0.047672689 0.001549891 3 6 0.007009961 -0.009018312 -0.001105802 4 6 -0.000495196 0.007585583 0.004865795 5 6 -0.000386302 0.004176662 -0.002427084 6 6 0.001999232 -0.026008297 0.035874394 7 6 -0.229300549 0.150533101 0.013733642 8 6 0.213893142 0.168358263 -0.027205955 9 1 -0.003973184 -0.000231579 -0.003889722 10 1 -0.001591747 -0.003428370 -0.000250236 11 1 0.001681293 -0.003567222 -0.002756263 12 1 0.004578729 -0.000528623 -0.002666398 13 1 -0.048588392 -0.009653013 0.029133756 14 1 0.058306195 -0.013782995 0.031027158 15 16 0.006046344 -0.549034859 0.076543566 16 1 -0.042295863 0.002750892 -0.038020284 17 1 0.034957079 0.007661382 -0.037657799 18 8 0.008237043 0.080902715 0.071696081 19 8 -0.009301106 0.053822791 -0.093395144 ------------------------------------------------------------------- Cartesian Forces: Max 0.549034859 RMS 0.094854892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.321326263 RMS 0.050381988 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 --- 0.01357 0.01751 0.02001 0.02086 0.02110 Eigenvalues --- 0.02139 0.02167 0.02221 0.02368 0.04552 Eigenvalues --- 0.05440 0.06434 0.07737 0.08022 0.08768 Eigenvalues --- 0.09376 0.10078 0.10335 0.11497 0.11865 Eigenvalues --- 0.14730 0.15583 0.16000 0.16000 0.16000 Eigenvalues --- 0.17415 0.19115 0.21696 0.22137 0.22993 Eigenvalues --- 0.23240 0.31031 0.31527 0.33654 0.33655 Eigenvalues --- 0.33803 0.33805 0.35950 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39757 0.39757 0.40298 Eigenvalues --- 0.42938 0.44033 0.46224 0.48189 1.05639 Eigenvalues --- 1.11302 RFO step: Lambda=-2.54835746D-01 EMin= 1.35667121D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.03932622 RMS(Int)= 0.00053799 Iteration 2 RMS(Cart)= 0.00062472 RMS(Int)= 0.00023018 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00023018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80620 0.04413 0.00000 0.00164 0.00085 2.80705 R2 2.67669 -0.02536 0.00000 -0.02516 -0.02522 2.65146 R3 2.75459 0.08023 0.00000 0.06747 0.06732 2.82190 R4 2.60845 -0.00209 0.00000 -0.00280 -0.00283 2.60562 R5 2.82467 0.05717 0.00000 0.04817 0.04794 2.87262 R6 2.65490 -0.00266 0.00000 0.00126 0.00135 2.65625 R7 2.07664 -0.00398 0.00000 -0.00403 -0.00403 2.07261 R8 2.62665 -0.00893 0.00000 -0.00291 -0.00279 2.62386 R9 2.07919 -0.00377 0.00000 -0.00382 -0.00382 2.07536 R10 2.65491 -0.00075 0.00000 0.00061 0.00063 2.65554 R11 2.07917 -0.00393 0.00000 -0.00399 -0.00399 2.07517 R12 2.07660 -0.00459 0.00000 -0.00465 -0.00465 2.07195 R13 2.02201 0.05436 0.00000 0.05206 0.05206 2.07406 R14 2.65917 0.32133 0.00000 0.14671 0.14721 2.80638 R15 2.02201 0.05276 0.00000 0.05053 0.05053 2.07253 R16 2.02201 0.06170 0.00000 0.05908 0.05908 2.08109 R17 2.66013 0.31582 0.00000 0.14541 0.14596 2.80610 R18 2.02201 0.04477 0.00000 0.04287 0.04287 2.06488 R19 3.15584 -0.10815 0.00000 -0.09955 -0.09955 3.05629 R20 3.15584 -0.10798 0.00000 -0.09939 -0.09939 3.05645 A1 2.01395 -0.01049 0.00000 0.00284 0.00310 2.01705 A2 1.83244 0.05196 0.00000 0.02560 0.02516 1.85760 A3 2.25832 -0.03775 0.00000 -0.01689 -0.01678 2.24155 A4 2.10623 -0.00859 0.00000 -0.00132 -0.00124 2.10499 A5 1.86372 0.06751 0.00000 0.03020 0.02941 1.89313 A6 2.31306 -0.05897 0.00000 -0.02889 -0.02817 2.28489 A7 2.06738 0.00797 0.00000 0.00189 0.00175 2.06913 A8 2.11658 -0.00416 0.00000 -0.00120 -0.00113 2.11545 A9 2.09922 -0.00381 0.00000 -0.00069 -0.00062 2.09861 A10 2.11427 -0.00367 0.00000 -0.00429 -0.00429 2.10998 A11 2.07888 0.00150 0.00000 0.00167 0.00167 2.08055 A12 2.09003 0.00217 0.00000 0.00263 0.00263 2.09266 A13 2.11431 0.00181 0.00000 -0.00083 -0.00090 2.11341 A14 2.09008 -0.00058 0.00000 0.00088 0.00092 2.09099 A15 2.07880 -0.00123 0.00000 -0.00005 -0.00002 2.07878 A16 2.07438 0.01459 0.00000 0.00717 0.00698 2.08136 A17 2.08924 -0.00617 0.00000 -0.00228 -0.00220 2.08704 A18 2.09911 -0.00837 0.00000 -0.00343 -0.00332 2.09579 A19 1.91508 0.01172 0.00000 0.00540 0.00519 1.92027 A20 1.88815 -0.02428 0.00000 -0.01109 -0.01073 1.87742 A21 1.91508 -0.00648 0.00000 -0.01441 -0.01426 1.90083 A22 1.91508 0.00773 0.00000 0.01438 0.01451 1.92959 A23 1.91517 -0.01455 0.00000 -0.02126 -0.02146 1.89371 A24 1.91508 0.02591 0.00000 0.02728 0.02686 1.94194 A25 1.67099 0.01775 0.00000 0.01891 0.01875 1.68973 A26 1.85253 -0.01770 0.00000 -0.00364 -0.00347 1.84907 A27 2.17392 -0.01739 0.00000 -0.03274 -0.03267 2.14125 A28 1.91511 0.00588 0.00000 0.01438 0.01436 1.92947 A29 1.91519 -0.01543 0.00000 -0.02259 -0.02281 1.89239 A30 1.91511 0.02699 0.00000 0.02815 0.02793 1.94304 A31 1.91241 -0.07686 0.00000 -0.03634 -0.03562 1.87678 A32 1.91007 0.02077 0.00000 0.00539 0.00522 1.91530 A33 1.91005 0.02084 0.00000 0.00991 0.00952 1.91957 A34 1.91031 0.02956 0.00000 0.01648 0.01611 1.92642 A35 1.91033 0.01180 0.00000 -0.00151 -0.00165 1.90868 A36 1.91063 -0.00608 0.00000 0.00609 0.00610 1.91673 D1 0.41113 -0.00498 0.00000 -0.01306 -0.01319 0.39794 D2 -2.71217 -0.00162 0.00000 -0.01258 -0.01286 -2.72503 D3 3.00621 -0.01257 0.00000 -0.00352 -0.00316 3.00305 D4 -0.11710 -0.00921 0.00000 -0.00304 -0.00283 -0.11993 D5 -0.40311 0.00648 0.00000 0.01487 0.01498 -0.38813 D6 2.95374 0.00723 0.00000 0.00769 0.00766 2.96140 D7 -2.83763 -0.02123 0.00000 -0.01624 -0.01590 -2.85353 D8 0.51922 -0.02048 0.00000 -0.02341 -0.02322 0.49600 D9 2.39110 0.00792 0.00000 0.01016 0.00997 2.40107 D10 0.30226 0.00629 0.00000 -0.00375 -0.00415 0.29811 D11 -1.78659 -0.00675 0.00000 -0.02175 -0.02197 -1.80855 D12 -1.40344 0.01827 0.00000 0.03379 0.03362 -1.36982 D13 2.79090 0.01665 0.00000 0.01988 0.01950 2.81040 D14 0.70205 0.00361 0.00000 0.00188 0.00169 0.70374 D15 -0.21011 -0.00144 0.00000 0.00480 0.00494 -0.20518 D16 2.93153 0.00343 0.00000 0.00729 0.00729 2.93882 D17 2.90772 -0.00403 0.00000 0.00504 0.00533 2.91305 D18 -0.23382 0.00083 0.00000 0.00753 0.00768 -0.22614 D19 -2.06871 -0.01186 0.00000 -0.01693 -0.01678 -2.08549 D20 -0.10567 -0.00335 0.00000 0.00428 0.00446 -0.10120 D21 2.14158 0.00201 0.00000 0.01292 0.01307 2.15465 D22 1.09422 -0.00899 0.00000 -0.01692 -0.01692 1.07731 D23 3.05727 -0.00048 0.00000 0.00428 0.00433 3.06160 D24 -0.97867 0.00488 0.00000 0.01292 0.01293 -0.96573 D25 -0.00001 0.00280 0.00000 0.00224 0.00221 0.00220 D26 3.14157 0.00416 0.00000 0.00261 0.00251 -3.13910 D27 3.14153 -0.00201 0.00000 -0.00022 -0.00012 3.14142 D28 -0.00007 -0.00066 0.00000 0.00014 0.00018 0.00011 D29 0.00001 0.00435 0.00000 0.00190 0.00177 0.00178 D30 3.14145 0.00140 0.00000 0.00057 0.00051 -3.14123 D31 -3.14157 0.00299 0.00000 0.00153 0.00147 -3.14010 D32 -0.00013 0.00004 0.00000 0.00020 0.00021 0.00007 D33 0.21639 -0.00448 0.00000 -0.01008 -0.01011 0.20628 D34 3.14148 -0.00493 0.00000 -0.00271 -0.00261 3.13887 D35 -2.92505 -0.00155 0.00000 -0.00876 -0.00886 -2.93390 D36 0.00004 -0.00200 0.00000 -0.00139 -0.00135 -0.00131 D37 -0.38729 0.01755 0.00000 0.02042 0.02021 -0.36708 D38 -2.48203 0.01568 0.00000 0.01918 0.01908 -2.46295 D39 1.70746 -0.00229 0.00000 0.00238 0.00237 1.70983 D40 -2.47613 0.01341 0.00000 0.01215 0.01199 -2.46415 D41 1.71231 0.01154 0.00000 0.01092 0.01086 1.72317 D42 -0.38138 -0.00643 0.00000 -0.00589 -0.00585 -0.38724 D43 1.70156 0.01022 0.00000 0.01220 0.01193 1.71349 D44 -0.39318 0.00835 0.00000 0.01096 0.01080 -0.38238 D45 -2.48688 -0.00962 0.00000 -0.00584 -0.00591 -2.49278 D46 0.30188 -0.01479 0.00000 -0.01660 -0.01638 0.28549 D47 2.39647 -0.01830 0.00000 -0.02214 -0.02217 2.37430 D48 -1.79271 -0.00045 0.00000 -0.00553 -0.00568 -1.79838 D49 2.08876 -0.00021 0.00000 0.00854 0.00875 2.09751 D50 -2.09983 -0.00373 0.00000 0.00299 0.00296 -2.09687 D51 -0.00582 0.01412 0.00000 0.01960 0.01945 0.01363 D52 -2.08887 0.00141 0.00000 0.00740 0.00772 -2.08115 D53 0.00573 -0.00211 0.00000 0.00186 0.00193 0.00765 D54 2.09974 0.01574 0.00000 0.01847 0.01842 2.11816 Item Value Threshold Converged? Maximum Force 0.321326 0.000450 NO RMS Force 0.050382 0.000300 NO Maximum Displacement 0.159514 0.001800 NO RMS Displacement 0.039208 0.001200 NO Predicted change in Energy=-1.193913D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.732379 -2.057587 0.230307 2 6 0 -3.269938 -2.041090 -0.029486 3 6 0 -2.571029 -0.852523 -0.033665 4 6 0 -3.294798 0.352433 -0.038636 5 6 0 -4.683280 0.350050 -0.036711 6 6 0 -5.406845 -0.854570 -0.027604 7 6 0 -5.192177 -3.454025 -0.031332 8 6 0 -2.809964 -3.467409 -0.284069 9 1 0 -1.474344 -0.838174 -0.035413 10 1 0 -2.748973 1.305407 -0.044382 11 1 0 -5.230750 1.301974 -0.041016 12 1 0 -6.503129 -0.837118 -0.023633 13 1 0 -5.900009 -3.768520 0.746277 14 1 0 -2.099545 -3.527384 0.555273 15 16 0 -3.992191 -4.328933 -0.028909 16 1 0 -5.704242 -3.483863 -1.000731 17 1 0 -2.290693 -3.765690 -1.198043 18 8 0 -4.131713 -5.450636 -1.185643 19 8 0 -3.832890 -5.044668 1.412736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485429 0.000000 3 C 2.488633 1.378834 0.000000 4 C 2.819072 2.393669 1.405626 0.000000 5 C 2.422896 2.777614 2.430596 1.388486 0.000000 6 C 1.403094 2.444219 2.835823 2.432636 1.405254 7 C 1.493288 2.385664 3.692998 4.253143 3.837967 8 C 2.438823 1.520123 2.637692 3.858301 4.259518 9 H 3.488892 2.161296 1.096780 2.175225 3.421863 10 H 3.913960 3.386837 2.165280 1.098234 2.157385 11 H 3.407146 3.875693 3.422868 2.156280 1.098135 12 H 2.165546 3.450089 3.932143 3.421790 2.172876 13 H 2.134684 3.240848 4.493713 4.938164 4.365332 14 H 3.032774 1.980109 2.779213 4.102966 4.696874 15 S 2.402932 2.399140 3.755682 4.733036 4.729751 16 H 2.119961 2.991780 4.204306 4.631221 4.082963 17 H 3.304486 2.301889 3.149747 4.394472 4.900253 18 O 3.725385 3.701940 4.990534 5.974249 5.939043 19 O 3.336146 3.379112 4.610689 5.614687 5.650402 6 7 8 9 10 6 C 0.000000 7 C 2.608307 0.000000 8 C 3.692763 2.395621 0.000000 9 H 3.932543 4.545875 2.959491 0.000000 10 H 3.424918 5.349917 4.779219 2.493932 0.000000 11 H 2.163763 4.756166 5.354091 4.323291 2.481781 12 H 1.096430 2.926920 4.541556 5.028799 4.322561 13 H 3.055030 1.097547 3.271187 5.365117 6.024857 14 H 4.292076 3.148629 1.101266 2.823409 4.912963 15 S 3.751326 1.485071 1.484922 4.304067 5.769889 16 H 2.819327 1.096738 2.981732 5.081688 5.708356 17 H 4.422098 3.142764 1.092686 3.253995 5.220822 18 O 4.908242 2.538400 2.548146 5.446049 6.989890 19 O 4.702003 2.542271 2.532444 5.035322 6.604659 11 12 13 14 15 11 H 0.000000 12 H 2.488969 0.000000 13 H 5.174713 3.090249 0.000000 14 H 5.786424 5.192708 3.812894 0.000000 15 S 5.765526 4.300885 2.134184 2.136787 0.000000 16 H 4.904027 2.932269 1.780840 3.926434 2.142358 17 H 5.971923 5.263117 4.099701 1.779732 2.139910 18 O 6.936555 5.315866 3.112668 3.295360 1.617318 19 O 6.659375 5.186214 2.519067 2.458024 1.617403 16 17 18 19 16 H 0.000000 17 H 3.430843 0.000000 18 O 2.524923 2.495707 0.000000 19 O 3.429707 3.290946 2.646824 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 0.657941 0.743877 0.233292 2 6 0 0.675472 -0.721546 -0.009040 3 6 0 1.864841 -1.419102 -0.007973 4 6 0 3.068932 -0.694073 -0.024748 5 6 0 3.064931 0.694329 -0.039417 6 6 0 1.859494 1.416580 -0.035810 7 6 0 -0.739710 1.198924 -0.030171 8 6 0 -0.750965 -1.186155 -0.254374 9 1 0 1.880468 -2.515712 0.003353 10 1 0 4.022526 -1.238842 -0.026461 11 1 0 4.016200 1.242791 -0.052757 12 1 0 1.875674 2.512852 -0.044991 13 1 0 -1.053008 1.915646 0.739740 14 1 0 -0.807925 -1.886554 0.593556 15 16 0 -1.613204 -0.001942 -0.011113 16 1 0 -0.772669 1.699326 -1.005541 17 1 0 -1.051016 -1.716658 -1.161291 18 8 0 -2.738076 0.122460 -1.166495 19 8 0 -2.324999 -0.144807 1.434200 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5803503 0.6972907 0.6303354 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 344.0856763269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002564 0.001079 -0.000250 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) = 0.747276107169E-01 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033071305 0.042935348 -0.058615304 2 6 -0.030882611 0.014535280 0.000004151 3 6 0.006613169 -0.009252900 -0.001073203 4 6 -0.000892137 0.007282508 0.004657754 5 6 0.000488344 0.005646473 -0.002211301 6 6 -0.002748027 -0.020118723 0.033183224 7 6 -0.149976189 0.116622041 0.014668772 8 6 0.139971759 0.128981687 -0.004883448 9 1 -0.003157939 -0.000119906 -0.003781692 10 1 -0.001254441 -0.002872752 -0.000224919 11 1 0.001244133 -0.002868345 -0.002587451 12 1 0.002838417 0.000028234 -0.002775989 13 1 -0.027989153 -0.002486986 0.012799037 14 1 0.035411713 -0.011109757 0.012711954 15 16 0.004099386 -0.397908960 0.052286316 16 1 -0.025281025 0.002283704 -0.017208900 17 1 0.019628248 0.011498689 -0.018835558 18 8 0.007418587 0.069994729 0.060205385 19 8 -0.008603539 0.046929638 -0.078318828 ------------------------------------------------------------------- Cartesian Forces: Max 0.397908960 RMS 0.068094149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.211196273 RMS 0.033591133 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= -1.27D-01 DEPred=-1.19D-01 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 5.0454D-01 9.3839D-01 Trust test= 1.06D+00 RLast= 3.13D-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)= 0.06360291 RMS(Int)= 0.01194557 Iteration 2 RMS(Cart)= 0.01705175 RMS(Int)= 0.00130358 Iteration 3 RMS(Cart)= 0.00012244 RMS(Int)= 0.00130056 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00130056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80705 0.01507 0.00170 0.00000 -0.00253 2.80452 R2 2.65146 -0.01684 -0.05045 0.00000 -0.05079 2.60067 R3 2.82190 0.03406 0.13464 0.00000 0.13368 2.95559 R4 2.60562 -0.00205 -0.00566 0.00000 -0.00580 2.59981 R5 2.87262 0.01920 0.09589 0.00000 0.09453 2.96714 R6 2.65625 0.00022 0.00270 0.00000 0.00319 2.65944 R7 2.07261 -0.00315 -0.00805 0.00000 -0.00805 2.06456 R8 2.62386 -0.00610 -0.00558 0.00000 -0.00496 2.61890 R9 2.07536 -0.00312 -0.00765 0.00000 -0.00765 2.06771 R10 2.65554 0.00167 0.00127 0.00000 0.00142 2.65697 R11 2.07517 -0.00310 -0.00799 0.00000 -0.00799 2.06719 R12 2.07195 -0.00285 -0.00929 0.00000 -0.00929 2.06266 R13 2.07406 0.02783 0.10411 0.00000 0.10411 2.17817 R14 2.80638 0.21120 0.29441 0.00000 0.29697 3.10334 R15 2.07253 0.02695 0.10105 0.00000 0.10105 2.17359 R16 2.08109 0.03314 0.11817 0.00000 0.11817 2.19926 R17 2.80610 0.20804 0.29192 0.00000 0.29474 3.10084 R18 2.06488 0.02194 0.08574 0.00000 0.08574 2.15062 R19 3.05629 -0.09225 -0.19911 0.00000 -0.19911 2.85718 R20 3.05645 -0.09142 -0.19879 0.00000 -0.19879 2.85766 A1 2.01705 -0.00415 0.00619 0.00000 0.00752 2.02457 A2 1.85760 0.03530 0.05032 0.00000 0.04775 1.90535 A3 2.24155 -0.02710 -0.03355 0.00000 -0.03280 2.20875 A4 2.10499 -0.00400 -0.00248 0.00000 -0.00201 2.10297 A5 1.89313 0.04491 0.05882 0.00000 0.05441 1.94754 A6 2.28489 -0.04095 -0.05634 0.00000 -0.05238 2.23250 A7 2.06913 0.00507 0.00350 0.00000 0.00272 2.07184 A8 2.11545 -0.00261 -0.00227 0.00000 -0.00189 2.11356 A9 2.09861 -0.00247 -0.00123 0.00000 -0.00085 2.09776 A10 2.10998 -0.00359 -0.00859 0.00000 -0.00860 2.10137 A11 2.08055 0.00144 0.00333 0.00000 0.00334 2.08389 A12 2.09266 0.00215 0.00525 0.00000 0.00526 2.09792 A13 2.11341 -0.00050 -0.00180 0.00000 -0.00216 2.11126 A14 2.09099 0.00060 0.00183 0.00000 0.00201 2.09300 A15 2.07878 -0.00010 -0.00004 0.00000 0.00014 2.07892 A16 2.08136 0.00896 0.01396 0.00000 0.01294 2.09430 A17 2.08704 -0.00299 -0.00441 0.00000 -0.00402 2.08302 A18 2.09579 -0.00570 -0.00664 0.00000 -0.00605 2.08974 A19 1.92027 0.00792 0.01037 0.00000 0.00910 1.92937 A20 1.87742 -0.01449 -0.02147 0.00000 -0.01957 1.85784 A21 1.90083 -0.00500 -0.02851 0.00000 -0.02755 1.87328 A22 1.92959 0.00485 0.02902 0.00000 0.02978 1.95938 A23 1.89371 -0.01033 -0.04292 0.00000 -0.04407 1.84963 A24 1.94194 0.01714 0.05372 0.00000 0.05136 1.99330 A25 1.68973 0.01448 0.03749 0.00000 0.03653 1.72627 A26 1.84907 -0.01092 -0.00693 0.00000 -0.00615 1.84292 A27 2.14125 -0.01448 -0.06533 0.00000 -0.06470 2.07655 A28 1.92947 0.00344 0.02872 0.00000 0.02849 1.95796 A29 1.89239 -0.01127 -0.04561 0.00000 -0.04674 1.84565 A30 1.94304 0.01891 0.05586 0.00000 0.05464 1.99768 A31 1.87678 -0.05375 -0.07125 0.00000 -0.06692 1.80987 A32 1.91530 0.01389 0.01044 0.00000 0.00937 1.92466 A33 1.91957 0.01383 0.01904 0.00000 0.01680 1.93636 A34 1.92642 0.02011 0.03222 0.00000 0.02993 1.95635 A35 1.90868 0.00752 -0.00330 0.00000 -0.00407 1.90461 A36 1.91673 -0.00231 0.01220 0.00000 0.01231 1.92905 D1 0.39794 -0.00486 -0.02639 0.00000 -0.02717 0.37077 D2 -2.72503 -0.00267 -0.02573 0.00000 -0.02741 -2.75244 D3 3.00305 -0.00803 -0.00632 0.00000 -0.00416 2.99889 D4 -0.11993 -0.00584 -0.00566 0.00000 -0.00440 -0.12432 D5 -0.38813 0.00606 0.02996 0.00000 0.03060 -0.35752 D6 2.96140 0.00525 0.01532 0.00000 0.01514 2.97654 D7 -2.85353 -0.01526 -0.03180 0.00000 -0.02983 -2.88336 D8 0.49600 -0.01607 -0.04644 0.00000 -0.04530 0.45070 D9 2.40107 0.00479 0.01994 0.00000 0.01879 2.41987 D10 0.29811 0.00312 -0.00830 0.00000 -0.01060 0.28751 D11 -1.80855 -0.00612 -0.04393 0.00000 -0.04516 -1.85371 D12 -1.36982 0.01511 0.06724 0.00000 0.06621 -1.30361 D13 2.81040 0.01344 0.03900 0.00000 0.03683 2.84723 D14 0.70374 0.00420 0.00337 0.00000 0.00226 0.70600 D15 -0.20518 -0.00003 0.00987 0.00000 0.01058 -0.19459 D16 2.93882 0.00315 0.01457 0.00000 0.01451 2.95333 D17 2.91305 -0.00160 0.01065 0.00000 0.01229 2.92534 D18 -0.22614 0.00158 0.01535 0.00000 0.01621 -0.20993 D19 -2.08549 -0.00781 -0.03356 0.00000 -0.03273 -2.11822 D20 -0.10120 -0.00164 0.00893 0.00000 0.00995 -0.09126 D21 2.15465 0.00193 0.02614 0.00000 0.02709 2.18174 D22 1.07731 -0.00602 -0.03383 0.00000 -0.03386 1.04345 D23 3.06160 0.00015 0.00865 0.00000 0.00881 3.07041 D24 -0.96573 0.00372 0.02586 0.00000 0.02596 -0.93978 D25 0.00220 0.00174 0.00442 0.00000 0.00423 0.00643 D26 -3.13910 0.00256 0.00502 0.00000 0.00447 -3.13463 D27 3.14142 -0.00141 -0.00023 0.00000 0.00034 -3.14143 D28 0.00011 -0.00059 0.00036 0.00000 0.00059 0.00070 D29 0.00178 0.00255 0.00354 0.00000 0.00283 0.00461 D30 -3.14123 0.00062 0.00101 0.00000 0.00070 -3.14054 D31 -3.14010 0.00172 0.00294 0.00000 0.00259 -3.13751 D32 0.00007 -0.00020 0.00041 0.00000 0.00045 0.00052 D33 0.20628 -0.00463 -0.02023 0.00000 -0.02036 0.18592 D34 3.13887 -0.00347 -0.00521 0.00000 -0.00457 3.13430 D35 -2.93390 -0.00272 -0.01771 0.00000 -0.01824 -2.95214 D36 -0.00131 -0.00157 -0.00270 0.00000 -0.00246 -0.00377 D37 -0.36708 0.01297 0.04042 0.00000 0.03913 -0.32795 D38 -2.46295 0.01285 0.03816 0.00000 0.03750 -2.42545 D39 1.70983 -0.00195 0.00474 0.00000 0.00471 1.71454 D40 -2.46415 0.00944 0.02397 0.00000 0.02295 -2.44120 D41 1.72317 0.00932 0.02171 0.00000 0.02131 1.74448 D42 -0.38724 -0.00548 -0.01171 0.00000 -0.01148 -0.39871 D43 1.71349 0.00779 0.02387 0.00000 0.02235 1.73584 D44 -0.38238 0.00768 0.02161 0.00000 0.02071 -0.36166 D45 -2.49278 -0.00713 -0.01181 0.00000 -0.01208 -2.50486 D46 0.28549 -0.01107 -0.03276 0.00000 -0.03154 0.25396 D47 2.37430 -0.01532 -0.04435 0.00000 -0.04449 2.32980 D48 -1.79838 -0.00063 -0.01136 0.00000 -0.01224 -1.81063 D49 2.09751 0.00171 0.01750 0.00000 0.01874 2.11625 D50 -2.09687 -0.00253 0.00591 0.00000 0.00579 -2.09109 D51 0.01363 0.01216 0.03891 0.00000 0.03804 0.05167 D52 -2.08115 0.00239 0.01544 0.00000 0.01725 -2.06390 D53 0.00765 -0.00185 0.00385 0.00000 0.00429 0.01195 D54 2.11816 0.01284 0.03684 0.00000 0.03654 2.15470 Item Value Threshold Converged? Maximum Force 0.211196 0.000450 NO RMS Force 0.033591 0.000300 NO Maximum Displacement 0.312331 0.001800 NO RMS Displacement 0.077468 0.001200 NO Predicted change in Energy=-1.037385D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.736366 -2.027750 0.222486 2 6 0 -3.272757 -2.020172 -0.023088 3 6 0 -2.573046 -0.835695 -0.035004 4 6 0 -3.291995 0.374035 -0.048942 5 6 0 -4.677822 0.366330 -0.042877 6 6 0 -5.394437 -0.843073 -0.017211 7 6 0 -5.291443 -3.468575 -0.026715 8 6 0 -2.721391 -3.468997 -0.272597 9 1 0 -1.480584 -0.825673 -0.039682 10 1 0 -2.746895 1.322637 -0.065143 11 1 0 -5.228776 1.311288 -0.054812 12 1 0 -6.485752 -0.825549 -0.005962 13 1 0 -6.065288 -3.749104 0.780160 14 1 0 -1.944499 -3.517632 0.592561 15 16 0 -3.993362 -4.474470 -0.020320 16 1 0 -5.866320 -3.446771 -1.022723 17 1 0 -2.136035 -3.679637 -1.225575 18 8 0 -4.126533 -5.508652 -1.115190 19 8 0 -3.835589 -5.144864 1.325955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484088 0.000000 3 C 2.483395 1.375763 0.000000 4 C 2.815751 2.394424 1.407313 0.000000 5 C 2.409454 2.769475 2.423842 1.385861 0.000000 6 C 1.376217 2.426340 2.821457 2.429531 1.406006 7 C 1.564029 2.484548 3.784416 4.331736 3.883721 8 C 2.526346 1.570144 2.648157 3.891594 4.311627 9 H 3.480494 2.153831 1.092518 2.172694 3.412215 10 H 3.907150 3.384180 2.165533 1.094186 2.154878 11 H 3.386523 3.863372 3.415089 2.151650 1.093909 12 H 2.134908 3.427938 3.912827 3.411881 2.165767 13 H 2.245014 3.381219 4.620411 5.037741 4.420322 14 H 3.186098 2.094201 2.825189 4.168015 4.791659 15 S 2.568550 2.557901 3.906175 4.899055 4.889002 16 H 2.200219 3.124264 4.317287 4.708923 4.112465 17 H 3.404016 2.343487 3.113911 4.376410 4.922327 18 O 3.778618 3.753813 5.041493 6.036501 5.997432 19 O 3.427162 3.449696 4.692032 5.713501 5.740760 6 7 8 9 10 6 C 0.000000 7 C 2.627538 0.000000 8 C 3.755779 2.581787 0.000000 9 H 3.913957 4.637645 2.929337 0.000000 10 H 3.420830 5.425119 4.796191 2.493878 0.000000 11 H 2.161048 4.780356 5.402363 4.314600 2.481928 12 H 1.091513 2.900412 4.607529 5.005282 4.312454 13 H 3.087208 1.152640 3.516874 5.498918 6.119544 14 H 4.407625 3.404107 1.163798 2.803853 4.950214 15 S 3.892309 1.642219 1.640894 4.430367 5.929768 16 H 2.830719 1.150214 3.233228 5.203000 5.778843 17 H 4.485913 3.382072 1.138058 3.159283 5.171315 18 O 4.957899 2.589152 2.616215 5.485258 7.047873 19 O 4.768596 2.599841 2.570086 5.105529 6.704401 11 12 13 14 15 11 H 0.000000 12 H 2.479605 0.000000 13 H 5.196584 3.056461 0.000000 14 H 5.875716 5.313052 4.131546 0.000000 15 S 5.916285 4.418919 2.336622 2.342862 0.000000 16 H 4.897187 2.878942 1.838854 4.242033 2.359862 17 H 5.987074 5.343530 4.412122 1.835360 2.352459 18 O 6.989343 5.359828 3.232203 3.412015 1.511955 19 O 6.747547 5.239643 2.686558 2.600380 1.512210 16 17 18 19 16 H 0.000000 17 H 3.743046 0.000000 18 O 2.699400 2.705469 0.000000 19 O 3.538881 3.397893 2.485193 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 0.717415 0.750702 0.221704 2 6 0 0.729207 -0.717370 0.004582 3 6 0 1.915584 -1.413950 0.007407 4 6 0 3.123379 -0.692113 -0.019292 5 6 0 3.111918 0.693545 -0.040127 6 6 0 1.900555 1.407225 -0.029557 7 6 0 -0.724647 1.296912 -0.039634 8 6 0 -0.717862 -1.277418 -0.235602 9 1 0 1.928567 -2.506266 0.023937 10 1 0 4.073469 -1.234838 -0.023983 11 1 0 4.055394 1.246736 -0.061824 12 1 0 1.915116 2.498596 -0.039467 13 1 0 -1.008102 2.085498 0.751799 14 1 0 -0.765289 -2.037509 0.644420 15 16 0 -1.727033 -0.003537 -0.009039 16 1 0 -0.703370 1.852414 -1.046588 17 1 0 -0.925933 -1.881724 -1.177248 18 8 0 -2.760440 0.105549 -1.107301 19 8 0 -2.398388 -0.136987 1.339387 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5668702 0.6726276 0.6001979 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 340.3745997230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003798 0.001919 -0.000617 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472740296661E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9986 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 0.034770346 -0.034868257 -0.059649868 2 6 -0.024382248 -0.035726294 -0.001602758 3 6 0.005935705 -0.009227444 -0.001062122 4 6 -0.001828401 0.006568043 0.004256174 5 6 0.002486320 0.008648701 -0.001927066 6 6 -0.013591939 -0.005355326 0.027434308 7 6 -0.054509586 0.072688220 0.015110506 8 6 0.052346430 0.076961693 0.020733085 9 1 -0.001461631 0.000107776 -0.003547294 10 1 -0.000553249 -0.001723664 -0.000197875 11 1 0.000348757 -0.001422198 -0.002277051 12 1 -0.000804986 0.001197141 -0.002906165 13 1 0.008039327 0.006412186 -0.013533676 14 1 -0.003960344 -0.008042671 -0.016521735 15 16 0.001179491 -0.150052099 0.017389439 16 1 0.004309036 -0.001432590 0.015836647 17 1 -0.007402524 0.012354945 0.011694773 18 8 0.003763446 0.036612413 0.021436156 19 8 -0.004683948 0.026299426 -0.030665479 ------------------------------------------------------------------- Cartesian Forces: Max 0.150052099 RMS 0.030850741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057534094 RMS 0.012452906 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 --- 0.01347 0.01672 0.01989 0.02076 0.02098 Eigenvalues --- 0.02135 0.02150 0.02172 0.02224 0.04485 Eigenvalues --- 0.05553 0.06631 0.08011 0.08202 0.08820 Eigenvalues --- 0.09339 0.09920 0.10230 0.11684 0.12040 Eigenvalues --- 0.13570 0.15691 0.16000 0.16000 0.16000 Eigenvalues --- 0.16417 0.20329 0.21806 0.22161 0.23100 Eigenvalues --- 0.23294 0.29457 0.31925 0.33648 0.33654 Eigenvalues --- 0.33800 0.33807 0.35592 0.36885 0.37230 Eigenvalues --- 0.37230 0.37252 0.39757 0.40092 0.42507 Eigenvalues --- 0.43004 0.44403 0.46223 0.48195 0.62439 Eigenvalues --- 1.11413 RFO step: Lambda=-4.63550556D-02 EMin= 1.34688983D-02 Quartic linear search produced a step of 0.38910. Iteration 1 RMS(Cart)= 0.05119006 RMS(Int)= 0.00252313 Iteration 2 RMS(Cart)= 0.00313634 RMS(Int)= 0.00144753 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00144752 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00144752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80452 -0.01937 -0.00099 -0.09899 -0.10114 2.70338 R2 2.60067 0.00450 -0.01976 0.01666 -0.00295 2.59772 R3 2.95559 -0.03358 0.05202 -0.12347 -0.07140 2.88419 R4 2.59981 -0.00086 -0.00226 -0.00281 -0.00505 2.59477 R5 2.96714 -0.03711 0.03678 -0.13921 -0.10295 2.86419 R6 2.65944 0.00484 0.00124 0.01581 0.01711 2.67655 R7 2.06456 -0.00145 -0.00313 -0.00346 -0.00660 2.05796 R8 2.61890 -0.00223 -0.00193 0.00092 -0.00096 2.61794 R9 2.06771 -0.00177 -0.00298 -0.00459 -0.00757 2.06014 R10 2.65697 0.00595 0.00055 0.01674 0.01729 2.67426 R11 2.06719 -0.00138 -0.00311 -0.00328 -0.00639 2.06080 R12 2.06266 0.00079 -0.00362 0.00400 0.00038 2.06304 R13 2.17817 -0.01643 0.04051 -0.06135 -0.02084 2.15733 R14 3.10334 0.05753 0.11555 0.03632 0.15228 3.25562 R15 2.17359 -0.01589 0.03932 -0.05932 -0.02000 2.15359 R16 2.19926 -0.01459 0.04598 -0.05774 -0.01176 2.18749 R17 3.10084 0.05660 0.11469 0.03723 0.15265 3.25349 R18 2.15062 -0.01589 0.03336 -0.05735 -0.02399 2.12663 R19 2.85718 -0.04090 -0.07747 -0.08059 -0.15806 2.69912 R20 2.85766 -0.03945 -0.07735 -0.07676 -0.15411 2.70355 A1 2.02457 0.00297 0.00293 0.04404 0.04435 2.06892 A2 1.90535 0.01444 0.01858 0.03536 0.05185 1.95720 A3 2.20875 -0.01340 -0.01276 -0.00661 -0.02629 2.18246 A4 2.10297 0.00117 -0.00078 0.00695 0.00532 2.10829 A5 1.94754 0.01792 0.02117 0.02433 0.04512 1.99266 A6 2.23250 -0.01909 -0.02038 -0.03131 -0.05043 2.18207 A7 2.07184 0.00269 0.00106 0.00553 0.00589 2.07773 A8 2.11356 -0.00119 -0.00073 -0.00174 -0.00213 2.11143 A9 2.09776 -0.00151 -0.00033 -0.00379 -0.00376 2.09400 A10 2.10137 -0.00222 -0.00335 -0.00121 -0.00522 2.09615 A11 2.08389 0.00072 0.00130 -0.00159 0.00005 2.08394 A12 2.09792 0.00150 0.00205 0.00279 0.00517 2.10310 A13 2.11126 -0.00352 -0.00084 -0.01237 -0.01395 2.09731 A14 2.09300 0.00215 0.00078 0.00840 0.00954 2.10254 A15 2.07892 0.00137 0.00006 0.00399 0.00441 2.08333 A16 2.09430 0.00070 0.00503 -0.00701 -0.00310 2.09120 A17 2.08302 0.00199 -0.00157 0.01969 0.01735 2.10036 A18 2.08974 -0.00223 -0.00235 -0.00149 -0.00424 2.08550 A19 1.92937 0.00378 0.00354 0.01528 0.01719 1.94656 A20 1.85784 -0.00402 -0.00762 -0.00435 -0.01027 1.84758 A21 1.87328 -0.00200 -0.01072 -0.01488 -0.02470 1.84858 A22 1.95938 0.00040 0.01159 0.00605 0.01905 1.97842 A23 1.84963 -0.00327 -0.01715 -0.01777 -0.03521 1.81442 A24 1.99330 0.00527 0.01998 0.01569 0.03297 2.02627 A25 1.72627 0.01026 0.01422 0.06205 0.07578 1.80205 A26 1.84292 -0.00408 -0.00239 0.00523 0.00260 1.84552 A27 2.07655 -0.00840 -0.02518 -0.06178 -0.08577 1.99078 A28 1.95796 -0.00104 0.01109 -0.00551 0.00425 1.96221 A29 1.84565 -0.00415 -0.01818 -0.01974 -0.03699 1.80867 A30 1.99768 0.00775 0.02126 0.02442 0.04473 2.04241 A31 1.80987 -0.02306 -0.02604 -0.04500 -0.07123 1.73864 A32 1.92466 0.00445 0.00364 -0.00540 -0.00236 1.92231 A33 1.93636 0.00413 0.00654 -0.00486 -0.00029 1.93607 A34 1.95635 0.00693 0.01165 0.00495 0.01449 1.97084 A35 1.90461 0.00172 -0.00158 -0.01497 -0.01688 1.88773 A36 1.92905 0.00447 0.00479 0.05839 0.06308 1.99213 D1 0.37077 -0.00469 -0.01057 -0.10338 -0.11663 0.25414 D2 -2.75244 -0.00389 -0.01066 -0.10193 -0.11664 -2.86908 D3 2.99889 -0.00259 -0.00162 0.01005 0.01231 3.01120 D4 -0.12432 -0.00179 -0.00171 0.01149 0.01229 -0.11203 D5 -0.35752 0.00530 0.01191 0.10421 0.11847 -0.23905 D6 2.97654 0.00282 0.00589 0.03826 0.04525 3.02179 D7 -2.88336 -0.00791 -0.01161 -0.05027 -0.05895 -2.94232 D8 0.45070 -0.01039 -0.01762 -0.11621 -0.13218 0.31852 D9 2.41987 -0.00038 0.00731 -0.01838 -0.01208 2.40778 D10 0.28751 -0.00055 -0.00412 -0.03194 -0.03901 0.24850 D11 -1.85371 -0.00342 -0.01757 -0.03988 -0.05878 -1.91249 D12 -1.30361 0.00955 0.02576 0.13129 0.15552 -1.14809 D13 2.84723 0.00939 0.01433 0.11773 0.12859 2.97582 D14 0.70600 0.00651 0.00088 0.10980 0.10883 0.81483 D15 -0.19459 0.00146 0.00412 0.05267 0.05749 -0.13710 D16 2.95333 0.00261 0.00564 0.05307 0.05868 3.01201 D17 2.92534 0.00099 0.00478 0.05170 0.05869 2.98403 D18 -0.20993 0.00214 0.00631 0.05209 0.05988 -0.15005 D19 -2.11822 -0.00157 -0.01273 -0.01185 -0.02479 -2.14301 D20 -0.09126 0.00001 0.00387 0.00787 0.01238 -0.07888 D21 2.18174 0.00004 0.01054 -0.00408 0.00834 2.19008 D22 1.04345 -0.00100 -0.01317 -0.01084 -0.02560 1.01785 D23 3.07041 0.00057 0.00343 0.00888 0.01157 3.08198 D24 -0.93978 0.00061 0.01010 -0.00306 0.00753 -0.93224 D25 0.00643 0.00022 0.00165 0.00109 0.00269 0.00912 D26 -3.13463 0.00051 0.00174 0.00220 0.00400 -3.13063 D27 -3.14143 -0.00091 0.00013 0.00071 0.00152 -3.13990 D28 0.00070 -0.00063 0.00023 0.00182 0.00283 0.00353 D29 0.00461 0.00032 0.00110 -0.00263 -0.00140 0.00321 D30 -3.14054 -0.00025 0.00027 0.00202 0.00321 -3.13733 D31 -3.13751 0.00002 0.00101 -0.00375 -0.00273 -3.14024 D32 0.00052 -0.00054 0.00017 0.00090 0.00188 0.00240 D33 0.18592 -0.00451 -0.00792 -0.06351 -0.06994 0.11598 D34 3.13430 -0.00155 -0.00178 0.00503 0.00505 3.13935 D35 -2.95214 -0.00395 -0.00710 -0.06813 -0.07451 -3.02665 D36 -0.00377 -0.00099 -0.00096 0.00041 0.00048 -0.00329 D37 -0.32795 0.00673 0.01523 0.04913 0.06280 -0.26515 D38 -2.42545 0.00949 0.01459 0.07159 0.08557 -2.33987 D39 1.71454 -0.00211 0.00183 0.00442 0.00615 1.72069 D40 -2.44120 0.00447 0.00893 0.02958 0.03693 -2.40427 D41 1.74448 0.00724 0.00829 0.05204 0.05971 1.80419 D42 -0.39871 -0.00436 -0.00447 -0.01513 -0.01972 -0.41843 D43 1.73584 0.00459 0.00869 0.03683 0.04396 1.77980 D44 -0.36166 0.00735 0.00806 0.05929 0.06673 -0.29493 D45 -2.50486 -0.00424 -0.00470 -0.00788 -0.01269 -2.51755 D46 0.25396 -0.00611 -0.01227 -0.03717 -0.04818 0.20578 D47 2.32980 -0.01113 -0.01731 -0.06804 -0.08556 2.24424 D48 -1.81063 0.00043 -0.00476 -0.00099 -0.00650 -1.81713 D49 2.11625 0.00325 0.00729 0.03498 0.04357 2.15982 D50 -2.09109 -0.00177 0.00225 0.00410 0.00619 -2.08490 D51 0.05167 0.00979 0.01480 0.07116 0.08525 0.13692 D52 -2.06390 0.00269 0.00671 0.02268 0.03104 -2.03286 D53 0.01195 -0.00233 0.00167 -0.00819 -0.00634 0.00561 D54 2.15470 0.00923 0.01422 0.05886 0.07272 2.22742 Item Value Threshold Converged? Maximum Force 0.057534 0.000450 NO RMS Force 0.012453 0.000300 NO Maximum Displacement 0.260527 0.001800 NO RMS Displacement 0.051145 0.001200 NO Predicted change in Energy=-3.306749D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.710675 -2.055260 0.151412 2 6 0 -3.292811 -2.055239 -0.038813 3 6 0 -2.586610 -0.877899 -0.061764 4 6 0 -3.294680 0.348775 -0.063017 5 6 0 -4.679647 0.351589 -0.030374 6 6 0 -5.392565 -0.870265 0.008270 7 6 0 -5.316366 -3.443344 -0.037782 8 6 0 -2.692151 -3.433728 -0.229134 9 1 0 -1.497850 -0.877748 -0.085866 10 1 0 -2.740008 1.286868 -0.091592 11 1 0 -5.230944 1.292492 -0.035152 12 1 0 -6.483825 -0.855125 0.035892 13 1 0 -6.106290 -3.667421 0.755368 14 1 0 -1.907130 -3.500471 0.618958 15 16 0 -3.990549 -4.543134 -0.011096 16 1 0 -5.908853 -3.395901 -1.010135 17 1 0 -2.079345 -3.541772 -1.166810 18 8 0 -4.107336 -5.480304 -1.082613 19 8 0 -3.851256 -5.144437 1.279570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430568 0.000000 3 C 2.437884 1.373091 0.000000 4 C 2.798287 2.404137 1.416367 0.000000 5 C 2.413904 2.777806 2.427639 1.385355 0.000000 6 C 1.374656 2.411503 2.806840 2.427398 1.415158 7 C 1.526247 2.453897 3.746151 4.297443 3.847984 8 C 2.473748 1.515666 2.563477 3.833793 4.279984 9 H 3.430027 2.147228 1.089026 2.175656 3.411477 10 H 3.887467 3.387928 2.170400 1.090181 2.154227 11 H 3.393072 3.868292 3.421083 2.154181 1.090528 12 H 2.144232 3.410048 3.898506 3.410250 2.171545 13 H 2.216205 3.338490 4.564788 4.970386 4.336490 14 H 3.188589 2.107479 2.793377 4.148142 4.790286 15 S 2.595093 2.584033 3.925247 4.941428 4.943029 16 H 2.140593 3.095887 4.275166 4.664068 4.063811 17 H 3.297170 2.225906 2.928253 4.222767 4.817812 18 O 3.690225 3.672062 4.953471 5.973119 5.953631 19 O 3.399170 3.404870 4.647780 5.682227 5.710384 6 7 8 9 10 6 C 0.000000 7 C 2.574619 0.000000 8 C 3.730943 2.631199 0.000000 9 H 3.895860 4.600615 2.824875 0.000000 10 H 3.420417 5.386596 4.722841 2.495706 0.000000 11 H 2.169222 4.736607 5.368450 4.318392 2.491582 12 H 1.091715 2.840294 4.593062 4.987513 4.315154 13 H 2.981886 1.141612 3.560926 5.452309 6.049312 14 H 4.408989 3.472385 1.157572 2.746446 4.910924 15 S 3.931411 1.722800 1.721673 4.433306 5.963158 16 H 2.771740 1.139633 3.310372 5.162588 5.728317 17 H 4.415336 3.429679 1.125364 2.933190 4.990825 18 O 4.908595 2.588944 2.630523 5.383906 6.974692 19 O 4.718091 2.603014 2.558561 5.060393 6.669081 11 12 13 14 15 11 H 0.000000 12 H 2.487372 0.000000 13 H 5.098225 2.927318 0.000000 14 H 5.869250 5.318267 4.204691 0.000000 15 S 5.966045 4.451971 2.414684 2.413452 0.000000 16 H 4.836444 2.807189 1.797138 4.321882 2.448288 17 H 5.880760 5.297548 4.463949 1.794529 2.447673 18 O 6.944814 5.318932 3.265047 3.414088 1.428312 19 O 6.713129 5.184145 2.746187 2.630334 1.430659 16 17 18 19 16 H 0.000000 17 H 3.835487 0.000000 18 O 2.755984 2.806732 0.000000 19 O 3.540315 3.419500 2.399644 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 0.706815 0.723464 0.152023 2 6 0 0.708369 -0.698771 -0.002148 3 6 0 1.886141 -1.404625 -0.001941 4 6 0 3.112466 -0.696083 -0.015726 5 6 0 3.114464 0.689268 -0.018237 6 6 0 1.892106 1.402208 -0.003123 7 6 0 -0.680705 1.323329 -0.058642 8 6 0 -0.668968 -1.304891 -0.183274 9 1 0 1.886927 -2.493646 0.001602 10 1 0 4.050945 -1.250742 -0.026050 11 1 0 4.055113 1.240827 -0.032833 12 1 0 1.906595 2.493827 -0.003145 13 1 0 -0.908693 2.132996 0.713199 14 1 0 -0.739105 -2.068173 0.684168 15 16 0 -1.779962 -0.002039 -0.003189 16 1 0 -0.629222 1.890973 -1.045501 17 1 0 -0.772542 -1.941364 -1.105563 18 8 0 -2.712410 0.086954 -1.081473 19 8 0 -2.386935 -0.108887 1.287916 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6060095 0.6802530 0.6028685 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 341.9056608515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004344 0.001368 0.000836 Ang= 0.53 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) = -0.841371544399E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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 0.003371018 -0.025023801 -0.035441825 2 6 -0.001625404 -0.021724271 -0.000747160 3 6 0.004790511 0.012921659 -0.000803198 4 6 0.004350358 -0.002658181 0.002889595 5 6 -0.003314735 -0.002121742 -0.000851559 6 6 -0.009730322 0.011807693 0.018104848 7 6 -0.030282058 0.036708722 0.010029441 8 6 0.032569560 0.033031441 0.016945270 9 1 -0.000187683 0.000787352 -0.002341640 10 1 0.000055489 -0.000777500 -0.000076974 11 1 0.000014949 -0.000964954 -0.001406425 12 1 0.000622615 0.000701654 -0.001690811 13 1 0.010641185 0.002994413 -0.010831446 14 1 -0.008548399 -0.006769933 -0.014720630 15 16 -0.000719133 -0.020419549 0.000940064 16 1 0.006530481 -0.006794276 0.011489310 17 1 -0.008592037 0.002024164 0.007980909 18 8 -0.000830631 -0.009136006 -0.025765838 19 8 0.000884236 -0.004586886 0.026298069 ------------------------------------------------------------------- Cartesian Forces: Max 0.036708722 RMS 0.013769215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025738688 RMS 0.006330083 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= -3.69D-02 DEPred=-3.31D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.00D-01 DXNew= 8.4853D-01 1.8012D+00 Trust test= 1.11D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01307 0.01588 0.01866 0.01962 0.02063 Eigenvalues --- 0.02093 0.02139 0.02154 0.02218 0.04374 Eigenvalues --- 0.05514 0.06668 0.07948 0.08193 0.08706 Eigenvalues --- 0.09326 0.09896 0.10183 0.11326 0.12344 Eigenvalues --- 0.12714 0.15606 0.15879 0.15997 0.16000 Eigenvalues --- 0.16000 0.21814 0.21982 0.22451 0.23270 Eigenvalues --- 0.23520 0.29945 0.32075 0.33628 0.33654 Eigenvalues --- 0.33794 0.33812 0.35497 0.36913 0.37230 Eigenvalues --- 0.37236 0.37256 0.39757 0.40255 0.42776 Eigenvalues --- 0.43827 0.45058 0.46240 0.49191 0.60647 Eigenvalues --- 1.11108 RFO step: Lambda=-1.69561034D-02 EMin= 1.30713211D-02 Quartic linear search produced a step of 0.21675. Iteration 1 RMS(Cart)= 0.03588509 RMS(Int)= 0.00185950 Iteration 2 RMS(Cart)= 0.00189374 RMS(Int)= 0.00135779 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00135779 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00135779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70338 0.00459 -0.02192 0.00797 -0.01287 2.69051 R2 2.59772 0.01107 -0.00064 0.02408 0.02390 2.62163 R3 2.88419 -0.01597 -0.01548 -0.03821 -0.05287 2.83132 R4 2.59477 0.01178 -0.00109 0.02709 0.02595 2.62071 R5 2.86419 -0.01086 -0.02231 -0.02438 -0.04680 2.81739 R6 2.67655 -0.00354 0.00371 -0.00863 -0.00535 2.67120 R7 2.05796 -0.00014 -0.00143 -0.00059 -0.00202 2.05594 R8 2.61794 0.00325 -0.00021 0.00820 0.00763 2.62557 R9 2.06014 -0.00064 -0.00164 -0.00214 -0.00378 2.05636 R10 2.67426 -0.00264 0.00375 -0.00797 -0.00417 2.67009 R11 2.06080 -0.00083 -0.00138 -0.00290 -0.00428 2.05652 R12 2.06304 -0.00066 0.00008 -0.00293 -0.00284 2.06020 R13 2.15733 -0.01548 -0.00452 -0.03645 -0.04096 2.11637 R14 3.25562 0.02115 0.03301 0.03186 0.06444 3.32006 R15 2.15359 -0.01348 -0.00433 -0.03081 -0.03514 2.11845 R16 2.18749 -0.01619 -0.00255 -0.03815 -0.04070 2.14679 R17 3.25349 0.02137 0.03309 0.03288 0.06517 3.31866 R18 2.12663 -0.01152 -0.00520 -0.02588 -0.03108 2.09555 R19 2.69912 0.02539 -0.03426 0.06686 0.03260 2.73172 R20 2.70355 0.02574 -0.03340 0.06758 0.03417 2.73773 A1 2.06892 0.00004 0.00961 0.02192 0.02489 2.09382 A2 1.95720 0.00560 0.01124 0.02046 0.02824 1.98544 A3 2.18246 -0.00350 -0.00570 0.01480 0.00011 2.18258 A4 2.10829 -0.00264 0.00115 -0.00656 -0.00639 2.10190 A5 1.99266 0.00448 0.00978 0.00113 0.01273 2.00539 A6 2.18207 -0.00184 -0.01093 0.00544 -0.00632 2.17576 A7 2.07773 0.00036 0.00128 0.00038 0.00090 2.07864 A8 2.11143 0.00064 -0.00046 0.00508 0.00498 2.11641 A9 2.09400 -0.00101 -0.00082 -0.00541 -0.00586 2.08814 A10 2.09615 0.00199 -0.00113 0.00929 0.00710 2.10325 A11 2.08394 -0.00145 0.00001 -0.00748 -0.00694 2.07699 A12 2.10310 -0.00054 0.00112 -0.00180 -0.00015 2.10294 A13 2.09731 0.00196 -0.00302 0.00770 0.00409 2.10140 A14 2.10254 -0.00053 0.00207 -0.00108 0.00126 2.10380 A15 2.08333 -0.00143 0.00096 -0.00662 -0.00538 2.07795 A16 2.09120 -0.00083 -0.00067 -0.00700 -0.00839 2.08281 A17 2.10036 0.00151 0.00376 0.01168 0.01420 2.11456 A18 2.08550 -0.00047 -0.00092 0.00167 -0.00041 2.08509 A19 1.94656 0.00238 0.00373 0.01933 0.02185 1.96841 A20 1.84758 -0.00110 -0.00223 -0.00320 -0.00360 1.84397 A21 1.84858 0.00210 -0.00535 0.01750 0.01202 1.86060 A22 1.97842 -0.00081 0.00413 -0.00585 -0.00150 1.97693 A23 1.81442 -0.00015 -0.00763 -0.00209 -0.00975 1.80467 A24 2.02627 -0.00200 0.00715 -0.02239 -0.01660 2.00967 A25 1.80205 0.00730 0.01643 0.05926 0.07589 1.87794 A26 1.84552 -0.00253 0.00056 -0.00106 -0.00095 1.84457 A27 1.99078 -0.00120 -0.01859 -0.01641 -0.03478 1.95600 A28 1.96221 -0.00241 0.00092 -0.01659 -0.01673 1.94549 A29 1.80867 -0.00065 -0.00802 -0.00227 -0.00960 1.79906 A30 2.04241 0.00042 0.00970 -0.01412 -0.00510 2.03731 A31 1.73864 -0.00570 -0.01544 -0.00591 -0.02265 1.71598 A32 1.92231 0.00000 -0.00051 -0.01131 -0.01198 1.91032 A33 1.93607 -0.00056 -0.00006 -0.01206 -0.01270 1.92337 A34 1.97084 -0.00002 0.00314 -0.01118 -0.00890 1.96194 A35 1.88773 -0.00055 -0.00366 -0.01233 -0.01587 1.87186 A36 1.99213 0.00534 0.01367 0.04505 0.05879 2.05092 D1 0.25414 -0.00434 -0.02528 -0.12084 -0.14781 0.10633 D2 -2.86908 -0.00425 -0.02528 -0.12143 -0.14909 -3.01817 D3 3.01120 0.00011 0.00267 0.02231 0.02714 3.03834 D4 -0.11203 0.00020 0.00266 0.02172 0.02586 -0.08616 D5 -0.23905 0.00408 0.02568 0.11405 0.14137 -0.09768 D6 3.02179 0.00208 0.00981 0.05232 0.06314 3.08493 D7 -2.94232 -0.00330 -0.01278 -0.05079 -0.06219 -3.00451 D8 0.31852 -0.00530 -0.02865 -0.11252 -0.14042 0.17810 D9 2.40778 -0.00192 -0.00262 -0.03370 -0.03663 2.37115 D10 0.24850 -0.00164 -0.00846 -0.03605 -0.04575 0.20276 D11 -1.91249 0.00017 -0.01274 -0.01750 -0.03079 -1.94328 D12 -1.14809 0.00400 0.03371 0.12252 0.15565 -0.99244 D13 2.97582 0.00429 0.02787 0.12017 0.14654 3.12236 D14 0.81483 0.00609 0.02359 0.13872 0.16149 0.97632 D15 -0.13710 0.00195 0.01246 0.06367 0.07604 -0.06105 D16 3.01201 0.00205 0.01272 0.05443 0.06686 3.07887 D17 2.98403 0.00192 0.01272 0.06426 0.07766 3.06169 D18 -0.15005 0.00202 0.01298 0.05502 0.06848 -0.08157 D19 -2.14301 0.00081 -0.00537 -0.00656 -0.01240 -2.15541 D20 -0.07888 0.00030 0.00268 0.00088 0.00392 -0.07495 D21 2.19008 -0.00211 0.00181 -0.03086 -0.02807 2.16201 D22 1.01785 0.00091 -0.00555 -0.00703 -0.01375 1.00410 D23 3.08198 0.00040 0.00251 0.00041 0.00257 3.08455 D24 -0.93224 -0.00201 0.00163 -0.03133 -0.02942 -0.96166 D25 0.00912 0.00002 0.00058 0.00037 0.00071 0.00983 D26 -3.13063 0.00010 0.00087 -0.00276 -0.00170 -3.13233 D27 -3.13990 -0.00007 0.00033 0.00956 0.00978 -3.13012 D28 0.00353 0.00001 0.00061 0.00644 0.00737 0.01090 D29 0.00321 0.00006 -0.00030 -0.00569 -0.00561 -0.00240 D30 -3.13733 0.00006 0.00070 -0.00014 0.00153 -3.13580 D31 -3.14024 -0.00002 -0.00059 -0.00254 -0.00317 3.13977 D32 0.00240 -0.00002 0.00041 0.00301 0.00396 0.00637 D33 0.11598 -0.00231 -0.01516 -0.05533 -0.06905 0.04693 D34 3.13935 -0.00019 0.00110 0.00657 0.00886 -3.13498 D35 -3.02665 -0.00231 -0.01615 -0.06081 -0.07608 -3.10273 D36 -0.00329 -0.00020 0.00010 0.00108 0.00183 -0.00145 D37 -0.26515 0.00289 0.01361 0.03584 0.04857 -0.21658 D38 -2.33987 0.00582 0.01855 0.05605 0.07420 -2.26567 D39 1.72069 -0.00074 0.00133 0.01477 0.01591 1.73660 D40 -2.40427 0.00117 0.00801 0.01749 0.02464 -2.37962 D41 1.80419 0.00410 0.01294 0.03770 0.05028 1.85447 D42 -0.41843 -0.00246 -0.00427 -0.00358 -0.00801 -0.42645 D43 1.77980 0.00361 0.00953 0.04273 0.05169 1.83149 D44 -0.29493 0.00654 0.01446 0.06294 0.07733 -0.21761 D45 -2.51755 -0.00002 -0.00275 0.02166 0.01903 -2.49852 D46 0.20578 -0.00271 -0.01044 -0.02324 -0.03324 0.17254 D47 2.24424 -0.00590 -0.01855 -0.04415 -0.06263 2.18161 D48 -1.81713 0.00065 -0.00141 -0.00295 -0.00449 -1.82162 D49 2.15982 0.00335 0.00944 0.03827 0.04791 2.20773 D50 -2.08490 0.00016 0.00134 0.01735 0.01852 -2.06638 D51 0.13692 0.00671 0.01848 0.05856 0.07666 0.21358 D52 -2.03286 0.00081 0.00673 0.01069 0.01783 -2.01502 D53 0.00561 -0.00238 -0.00137 -0.01023 -0.01156 -0.00595 D54 2.22742 0.00417 0.01576 0.03098 0.04658 2.27401 Item Value Threshold Converged? Maximum Force 0.025739 0.000450 NO RMS Force 0.006330 0.000300 NO Maximum Displacement 0.166615 0.001800 NO RMS Displacement 0.035853 0.001200 NO Predicted change in Energy=-1.191581D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.706210 -2.068345 0.063243 2 6 0 -3.288732 -2.070999 -0.070280 3 6 0 -2.583692 -0.877113 -0.099059 4 6 0 -3.296631 0.343098 -0.069256 5 6 0 -4.684295 0.347702 -0.000158 6 6 0 -5.402332 -0.868591 0.038371 7 6 0 -5.326921 -3.426126 -0.063113 8 6 0 -2.672413 -3.422890 -0.194089 9 1 0 -1.496677 -0.864261 -0.142406 10 1 0 -2.742279 1.278963 -0.100706 11 1 0 -5.233968 1.286781 0.017395 12 1 0 -6.491280 -0.847225 0.086267 13 1 0 -6.110813 -3.618548 0.713250 14 1 0 -1.904646 -3.527732 0.636643 15 16 0 -3.991357 -4.565758 0.001715 16 1 0 -5.906367 -3.425421 -1.022780 17 1 0 -2.061219 -3.519493 -1.114310 18 8 0 -4.090913 -5.487708 -1.107226 19 8 0 -3.878145 -5.128661 1.331819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423755 0.000000 3 C 2.439355 1.386821 0.000000 4 C 2.796342 2.414110 1.413537 0.000000 5 C 2.416978 2.793319 2.433616 1.389391 0.000000 6 C 1.387305 2.434111 2.822001 2.431820 1.412950 7 C 1.498271 2.447577 3.744871 4.281257 3.828669 8 C 2.457100 1.490901 2.549094 3.819411 4.278159 9 H 3.434124 2.161684 1.087955 2.168618 3.413209 10 H 3.884376 3.394375 2.161902 1.088181 2.156104 11 H 3.396689 3.881535 3.423443 2.156691 1.088263 12 H 2.162901 3.431974 3.912094 3.412746 2.168067 13 H 2.190559 3.312548 4.540473 4.922050 4.274932 14 H 3.210507 2.130142 2.833397 4.173637 4.811544 15 S 2.598436 2.592814 3.949401 4.958281 4.962082 16 H 2.112222 3.097375 4.288042 4.682058 4.095812 17 H 3.238586 2.166777 2.878521 4.187839 4.803859 18 O 3.666146 3.659597 4.954361 5.975497 5.969063 19 O 3.414749 3.415053 4.668906 5.678144 5.693382 6 7 8 9 10 6 C 0.000000 7 C 2.560658 0.000000 8 C 3.745789 2.657739 0.000000 9 H 3.909839 4.608710 2.816311 0.000000 10 H 3.421580 5.368394 4.703299 2.479249 0.000000 11 H 2.162039 4.714510 5.365378 4.315073 2.494498 12 H 1.090210 2.833510 4.614802 4.999864 4.314005 13 H 2.918848 1.119935 3.561480 5.441369 5.999597 14 H 4.434272 3.494560 1.136034 2.804894 4.934534 15 S 3.957428 1.756899 1.756160 4.466013 5.977579 16 H 2.813801 1.121035 3.338442 5.174937 5.743946 17 H 4.418031 3.431988 1.108917 2.883325 4.951406 18 O 4.936442 2.620689 2.666352 5.388617 6.972785 19 O 4.705779 2.635036 2.586860 5.101945 6.663330 11 12 13 14 15 11 H 0.000000 12 H 2.477813 0.000000 13 H 5.031434 2.866722 0.000000 14 H 5.886203 5.340903 4.207845 0.000000 15 S 5.983020 4.481546 2.428082 2.415573 0.000000 16 H 4.872262 2.866916 1.758663 4.333350 2.453003 17 H 5.869187 5.311106 4.443985 1.757959 2.462847 18 O 6.961684 5.359130 3.299680 3.415018 1.445564 19 O 6.687590 5.168227 2.765479 2.634567 1.448742 16 17 18 19 16 H 0.000000 17 H 3.847388 0.000000 18 O 2.748824 2.827291 0.000000 19 O 3.543846 3.445895 2.474495 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 0.698047 0.716172 0.060318 2 6 0 0.696045 -0.704986 -0.025619 3 6 0 1.889996 -1.410497 -0.023278 4 6 0 3.110090 -0.696861 -0.009766 5 6 0 3.114440 0.692340 0.012795 6 6 0 1.898023 1.411166 0.019623 7 6 0 -0.658837 1.332188 -0.095266 8 6 0 -0.655124 -1.325218 -0.137145 9 1 0 1.902980 -2.498354 -0.030073 10 1 0 4.046062 -1.251881 -0.016759 11 1 0 4.053462 1.242367 0.017780 12 1 0 1.919230 2.501110 0.031113 13 1 0 -0.856008 2.141655 0.653160 14 1 0 -0.765257 -2.064709 0.718190 15 16 0 -1.799024 -0.000543 0.007178 16 1 0 -0.652059 1.879133 -1.073798 17 1 0 -0.746052 -1.966930 -1.036942 18 8 0 -2.714010 0.061701 -1.110221 19 8 0 -2.370247 -0.069141 1.336784 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5526886 0.6775299 0.6015671 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 341.2564662706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.006067 -0.000441 0.000353 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.969353577545E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-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 0.000256690 -0.003023402 -0.015640574 2 6 -0.000955636 0.000263190 0.000075107 3 6 -0.002732786 0.007081750 0.000646738 4 6 0.004048363 -0.005048644 0.001430340 5 6 -0.003425062 -0.005216294 -0.000369415 6 6 0.000749658 0.005626832 0.007980573 7 6 -0.013880812 0.012846778 0.003704523 8 6 0.017255878 0.008487831 0.010985819 9 1 -0.000252528 -0.000486023 -0.001260003 10 1 -0.000000764 0.000537277 -0.000050320 11 1 0.000048392 0.000434626 -0.000376412 12 1 0.001102723 -0.000694412 -0.000444023 13 1 0.004753928 0.001054694 -0.002978323 14 1 -0.004645485 -0.002917884 -0.007305141 15 16 -0.000731499 -0.011705757 0.002675363 16 1 0.001871690 -0.006323683 0.003175336 17 1 -0.003341536 -0.001876079 0.000104466 18 8 0.001657214 0.001488132 -0.003899970 19 8 -0.001778429 -0.000528931 0.001545915 ------------------------------------------------------------------- Cartesian Forces: Max 0.017255878 RMS 0.005482272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008212206 RMS 0.002074245 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= -1.28D-02 DEPred=-1.19D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-01 DXNew= 1.4270D+00 1.5800D+00 Trust test= 1.07D+00 RLast= 5.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01266 0.01600 0.01787 0.01956 0.02053 Eigenvalues --- 0.02093 0.02141 0.02149 0.02213 0.04297 Eigenvalues --- 0.05218 0.06486 0.07918 0.08176 0.08455 Eigenvalues --- 0.09168 0.09876 0.10045 0.11747 0.12351 Eigenvalues --- 0.12536 0.15358 0.15995 0.16000 0.16000 Eigenvalues --- 0.16038 0.21995 0.22432 0.22549 0.23850 Eigenvalues --- 0.23989 0.29697 0.32421 0.33536 0.33654 Eigenvalues --- 0.33716 0.33804 0.34214 0.36739 0.37222 Eigenvalues --- 0.37230 0.37302 0.39755 0.40401 0.42872 Eigenvalues --- 0.43256 0.45866 0.46850 0.49903 0.57928 Eigenvalues --- 1.11206 RFO step: Lambda=-3.18456593D-03 EMin= 1.26615180D-02 Quartic linear search produced a step of 0.52815. Iteration 1 RMS(Cart)= 0.03814243 RMS(Int)= 0.00202191 Iteration 2 RMS(Cart)= 0.00183143 RMS(Int)= 0.00153368 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00153368 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00153368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69051 0.00231 -0.00680 0.00234 -0.00259 2.68792 R2 2.62163 0.00034 0.01263 -0.00927 0.00402 2.62565 R3 2.83132 -0.00133 -0.02792 0.01045 -0.01638 2.81494 R4 2.62071 0.00149 0.01370 -0.00492 0.00876 2.62947 R5 2.81739 0.00284 -0.02472 0.02509 0.00036 2.81776 R6 2.67120 -0.00549 -0.00282 -0.01463 -0.01813 2.65307 R7 2.05594 -0.00021 -0.00107 -0.00084 -0.00191 2.05402 R8 2.62557 0.00122 0.00403 0.00123 0.00461 2.63018 R9 2.05636 0.00046 -0.00200 0.00270 0.00071 2.05707 R10 2.67009 -0.00499 -0.00220 -0.01418 -0.01637 2.65372 R11 2.05652 0.00034 -0.00226 0.00242 0.00016 2.05668 R12 2.06020 -0.00113 -0.00150 -0.00422 -0.00572 2.05448 R13 2.11637 -0.00557 -0.02164 -0.00603 -0.02766 2.08871 R14 3.32006 0.00701 0.03403 0.00624 0.03961 3.35967 R15 2.11845 -0.00369 -0.01856 -0.00059 -0.01915 2.09930 R16 2.14679 -0.00821 -0.02150 -0.01570 -0.03720 2.10960 R17 3.31866 0.00756 0.03442 0.00711 0.04030 3.35896 R18 2.09555 -0.00176 -0.01641 0.00497 -0.01144 2.08411 R19 2.73172 0.00193 0.01722 -0.02004 -0.00283 2.72889 R20 2.73773 0.00149 0.01805 -0.02201 -0.00396 2.73377 A1 2.09382 -0.00062 0.01315 0.00192 0.00693 2.10074 A2 1.98544 0.00241 0.01492 0.00997 0.02032 2.00576 A3 2.18258 -0.00130 0.00006 0.00388 -0.00657 2.17601 A4 2.10190 -0.00126 -0.00337 -0.00334 -0.00735 2.09455 A5 2.00539 0.00079 0.00672 -0.00251 0.00645 2.01185 A6 2.17576 0.00048 -0.00334 0.00616 0.00103 2.17679 A7 2.07864 0.00054 0.00048 0.00319 0.00305 2.08169 A8 2.11641 -0.00076 0.00263 -0.00819 -0.00529 2.11112 A9 2.08814 0.00023 -0.00310 0.00499 0.00216 2.09030 A10 2.10325 0.00042 0.00375 -0.00071 0.00183 2.10508 A11 2.07699 0.00007 -0.00367 0.00404 0.00097 2.07797 A12 2.10294 -0.00049 -0.00008 -0.00333 -0.00282 2.10013 A13 2.10140 0.00083 0.00216 0.00108 0.00273 2.10413 A14 2.10380 -0.00070 0.00067 -0.00420 -0.00329 2.10051 A15 2.07795 -0.00013 -0.00284 0.00317 0.00058 2.07853 A16 2.08281 0.00025 -0.00443 0.00156 -0.00278 2.08004 A17 2.11456 -0.00078 0.00750 -0.00927 -0.00291 2.11165 A18 2.08509 0.00055 -0.00022 0.00776 0.00640 2.09150 A19 1.96841 0.00129 0.01154 0.00768 0.01791 1.98632 A20 1.84397 -0.00111 -0.00190 -0.00838 -0.00792 1.83605 A21 1.86060 0.00304 0.00635 0.03584 0.04151 1.90211 A22 1.97693 -0.00051 -0.00079 -0.00799 -0.00907 1.96786 A23 1.80467 0.00035 -0.00515 0.01063 0.00456 1.80923 A24 2.00967 -0.00277 -0.00877 -0.03482 -0.04463 1.96504 A25 1.87794 0.00341 0.04008 0.02152 0.06177 1.93971 A26 1.84457 -0.00193 -0.00050 -0.00829 -0.00914 1.83544 A27 1.95600 0.00147 -0.01837 0.01896 -0.00040 1.95560 A28 1.94549 -0.00096 -0.00883 -0.00434 -0.01411 1.93138 A29 1.79906 0.00021 -0.00507 0.01210 0.00640 1.80546 A30 2.03731 -0.00165 -0.00269 -0.03500 -0.03815 1.99916 A31 1.71598 0.00006 -0.01196 0.01142 -0.00170 1.71428 A32 1.91032 -0.00014 -0.00633 -0.00178 -0.00801 1.90232 A33 1.92337 -0.00066 -0.00671 -0.00057 -0.00742 1.91595 A34 1.96194 -0.00127 -0.00470 -0.01337 -0.01843 1.94350 A35 1.87186 0.00036 -0.00838 0.01005 0.00205 1.87390 A36 2.05092 0.00139 0.03105 -0.00317 0.02791 2.07883 D1 0.10633 -0.00190 -0.07807 -0.04438 -0.12344 -0.01710 D2 -3.01817 -0.00204 -0.07874 -0.06389 -0.14406 3.12095 D3 3.03834 0.00033 0.01434 0.03244 0.04855 3.08689 D4 -0.08616 0.00020 0.01366 0.01292 0.02793 -0.05824 D5 -0.09768 0.00165 0.07466 0.03809 0.11370 0.01602 D6 3.08493 0.00101 0.03335 0.03654 0.07042 -3.12784 D7 -3.00451 -0.00133 -0.03285 -0.04869 -0.07960 -3.08411 D8 0.17810 -0.00197 -0.07416 -0.05023 -0.12288 0.05522 D9 2.37115 -0.00129 -0.01935 -0.02429 -0.04400 2.32715 D10 0.20276 -0.00069 -0.02416 -0.01323 -0.03821 0.16455 D11 -1.94328 0.00154 -0.01626 0.01308 -0.00324 -1.94653 D12 -0.99244 0.00121 0.08221 0.05686 0.13855 -0.85389 D13 3.12236 0.00181 0.07739 0.06792 0.14434 -3.01649 D14 0.97632 0.00404 0.08529 0.09422 0.17930 1.15562 D15 -0.06105 0.00107 0.04016 0.02633 0.06665 0.00560 D16 3.07887 0.00100 0.03531 0.02019 0.05533 3.13420 D17 3.06169 0.00121 0.04102 0.04775 0.08939 -3.13210 D18 -0.08157 0.00115 0.03617 0.04161 0.07807 -0.00350 D19 -2.15541 0.00062 -0.00655 -0.00781 -0.01441 -2.16982 D20 -0.07495 0.00020 0.00207 -0.00643 -0.00430 -0.07925 D21 2.16201 -0.00233 -0.01482 -0.04428 -0.05900 2.10302 D22 1.00410 0.00050 -0.00726 -0.02815 -0.03605 0.96805 D23 3.08455 0.00008 0.00136 -0.02677 -0.02594 3.05861 D24 -0.96166 -0.00245 -0.01554 -0.06462 -0.08064 -1.04230 D25 0.00983 -0.00014 0.00037 -0.00310 -0.00317 0.00666 D26 -3.13233 -0.00007 -0.00090 -0.00575 -0.00677 -3.13910 D27 -3.13012 -0.00007 0.00517 0.00295 0.00802 -3.12211 D28 0.01090 -0.00001 0.00389 0.00030 0.00442 0.01532 D29 -0.00240 0.00001 -0.00296 -0.00239 -0.00530 -0.00770 D30 -3.13580 -0.00003 0.00081 -0.01020 -0.00867 3.13871 D31 3.13977 -0.00006 -0.00167 0.00030 -0.00166 3.13811 D32 0.00637 -0.00010 0.00209 -0.00751 -0.00503 0.00134 D33 0.04693 -0.00073 -0.03647 -0.01528 -0.05069 -0.00376 D34 -3.13498 -0.00014 0.00468 -0.01417 -0.00814 3.14007 D35 -3.10273 -0.00070 -0.04018 -0.00762 -0.04738 3.13308 D36 -0.00145 -0.00010 0.00097 -0.00651 -0.00483 -0.00628 D37 -0.21658 0.00088 0.02565 0.00782 0.03288 -0.18370 D38 -2.26567 0.00232 0.03919 0.01795 0.05687 -2.20880 D39 1.73660 0.00110 0.00840 0.02399 0.03213 1.76873 D40 -2.37962 0.00036 0.01302 0.00911 0.02165 -2.35797 D41 1.85447 0.00180 0.02655 0.01924 0.04564 1.90011 D42 -0.42645 0.00058 -0.00423 0.02528 0.02090 -0.40554 D43 1.83149 0.00235 0.02730 0.02711 0.05410 1.88559 D44 -0.21761 0.00379 0.04084 0.03724 0.07809 -0.13952 D45 -2.49852 0.00257 0.01005 0.04328 0.05335 -2.44517 D46 0.17254 -0.00077 -0.01756 -0.00072 -0.01806 0.15448 D47 2.18161 -0.00135 -0.03308 -0.00150 -0.03433 2.14728 D48 -1.82162 -0.00019 -0.00237 -0.00776 -0.00990 -1.83152 D49 2.20773 0.00167 0.02530 0.01786 0.04283 2.25056 D50 -2.06638 0.00109 0.00978 0.01707 0.02656 -2.03982 D51 0.21358 0.00226 0.04049 0.01082 0.05099 0.26457 D52 -2.01502 0.00002 0.00942 0.00554 0.01478 -2.00024 D53 -0.00595 -0.00056 -0.00611 0.00476 -0.00148 -0.00744 D54 2.27401 0.00060 0.02460 -0.00150 0.02294 2.29695 Item Value Threshold Converged? Maximum Force 0.008212 0.000450 NO RMS Force 0.002074 0.000300 NO Maximum Displacement 0.180646 0.001800 NO RMS Displacement 0.038074 0.001200 NO Predicted change in Energy=-3.218800D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.704322 -2.064541 -0.032350 2 6 0 -3.284386 -2.067631 -0.115735 3 6 0 -2.585758 -0.864421 -0.134504 4 6 0 -3.297362 0.343734 -0.063555 5 6 0 -4.685864 0.343869 0.032671 6 6 0 -5.400360 -0.864925 0.051202 7 6 0 -5.339636 -3.410462 -0.093932 8 6 0 -2.653054 -3.417263 -0.172941 9 1 0 -1.500397 -0.848884 -0.191010 10 1 0 -2.747480 1.283032 -0.080866 11 1 0 -5.233040 1.282913 0.090119 12 1 0 -6.484730 -0.851127 0.128138 13 1 0 -6.113439 -3.574336 0.678112 14 1 0 -1.901475 -3.545003 0.642564 15 16 0 -3.994364 -4.566734 0.024694 16 1 0 -5.898669 -3.502803 -1.049472 17 1 0 -2.060428 -3.558461 -1.092266 18 8 0 -4.066220 -5.486964 -1.085866 19 8 0 -3.917904 -5.092317 1.370319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422385 0.000000 3 C 2.437013 1.391455 0.000000 4 C 2.789318 2.411964 1.403942 0.000000 5 C 2.409358 2.793116 2.428654 1.391832 0.000000 6 C 1.389434 2.439614 2.820721 2.428296 1.404290 7 C 1.489604 2.455142 3.750708 4.273849 3.812932 8 C 2.461163 1.491094 2.554018 3.817355 4.280270 9 H 3.430471 2.161857 1.086942 2.160479 3.408797 10 H 3.877864 3.393587 2.154203 1.088555 2.156908 11 H 3.391163 3.881465 3.416080 2.156970 1.088349 12 H 2.160552 3.432428 3.907831 3.409362 2.161724 13 H 2.183999 3.302105 4.522004 4.881765 4.219822 14 H 3.240868 2.161039 2.873603 4.191584 4.821630 15 S 2.601589 2.601789 3.964421 4.960473 4.959059 16 H 2.128286 3.125069 4.332851 4.747070 4.175981 17 H 3.216426 2.162004 2.907082 4.220826 4.835967 18 O 3.637314 3.639267 4.946187 5.969364 5.969398 19 O 3.428318 3.429056 4.681261 5.656122 5.650769 6 7 8 9 10 6 C 0.000000 7 C 2.550394 0.000000 8 C 3.756642 2.687751 0.000000 9 H 3.907510 4.616368 2.815229 0.000000 10 H 3.415982 5.361747 4.702146 2.472330 0.000000 11 H 2.154696 4.698191 5.368164 4.307693 2.491435 12 H 1.087184 2.812606 4.621412 4.994541 4.308754 13 H 2.870960 1.105296 3.566963 5.428040 5.958168 14 H 4.446878 3.518732 1.116350 2.850397 4.954695 15 S 3.959914 1.777862 1.777486 4.482054 5.982110 16 H 2.901413 1.110902 3.362980 5.208170 5.811404 17 H 4.440473 3.431003 1.102861 2.909931 4.993498 18 O 4.943289 2.630092 2.667233 5.375500 6.970076 19 O 4.669967 2.644615 2.605245 5.127261 6.642358 11 12 13 14 15 11 H 0.000000 12 H 2.474328 0.000000 13 H 4.971288 2.802891 0.000000 14 H 5.891799 5.341145 4.212216 0.000000 15 S 5.979713 4.474189 2.429462 2.409540 0.000000 16 H 4.964353 2.960004 1.742352 4.340774 2.431493 17 H 5.907825 5.328555 4.422827 1.742149 2.450373 18 O 6.969623 5.367866 3.310721 3.383017 1.444068 19 O 6.634158 5.110705 2.757497 2.643822 1.446647 16 17 18 19 16 H 0.000000 17 H 3.838883 0.000000 18 O 2.701127 2.782512 0.000000 19 O 3.507901 3.444889 2.492106 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 0.696614 0.710310 -0.041643 2 6 0 0.695574 -0.711928 -0.062107 3 6 0 1.899531 -1.409128 -0.038722 4 6 0 3.106332 -0.693501 0.011903 5 6 0 3.104325 0.697898 0.046559 6 6 0 1.894772 1.410932 0.022181 7 6 0 -0.649239 1.340515 -0.143822 8 6 0 -0.652899 -1.346937 -0.103874 9 1 0 1.916566 -2.495905 -0.046974 10 1 0 4.046243 -1.242383 0.027701 11 1 0 4.042300 1.248308 0.088470 12 1 0 1.906880 2.497662 0.051160 13 1 0 -0.821026 2.147517 0.591647 14 1 0 -0.787596 -2.061850 0.742880 15 16 0 -1.805368 0.000302 0.023472 16 1 0 -0.733130 1.856585 -1.123994 17 1 0 -0.784953 -1.979858 -0.997336 18 8 0 -2.715225 0.021728 -1.097704 19 8 0 -2.343457 -0.017211 1.366208 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5306849 0.6785589 0.6024945 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 341.2154180099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.008314 -0.001059 -0.000267 Ang= 0.96 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) = -0.100497592980 A.U. after 17 cycles NFock= 16 Conv=0.41D-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 0.001848307 -0.001475065 -0.000496363 2 6 -0.000568337 0.000193977 -0.000597540 3 6 -0.000598434 -0.000273862 0.001220501 4 6 0.001963649 0.000270470 0.000032411 5 6 -0.002069521 0.000086815 0.000059850 6 6 0.000288115 0.001753309 0.000045768 7 6 -0.000892233 0.000304948 -0.001759497 8 6 0.002235724 0.000910262 0.003766747 9 1 0.000656251 -0.000758856 -0.000540269 10 1 -0.000177151 0.000853267 -0.000007368 11 1 0.000149309 0.000898810 0.000215554 12 1 -0.000585668 -0.000665246 -0.000121471 13 1 0.000251893 0.001296140 0.001837760 14 1 -0.000588182 0.000889576 -0.001360007 15 16 -0.000421630 0.001675347 0.002750548 16 1 -0.001073679 -0.002565446 -0.000468348 17 1 -0.000324463 -0.001034797 -0.002511935 18 8 0.001424159 -0.000231716 -0.001837401 19 8 -0.001518109 -0.002127933 -0.000228941 ------------------------------------------------------------------- Cartesian Forces: Max 0.003766747 RMS 0.001284440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002052036 RMS 0.000734685 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -3.56D-03 DEPred=-3.22D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 2.4000D+00 1.4677D+00 Trust test= 1.11D+00 RLast= 4.89D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01211 0.01599 0.01720 0.01947 0.02052 Eigenvalues --- 0.02092 0.02135 0.02142 0.02200 0.04203 Eigenvalues --- 0.04828 0.06391 0.07811 0.08054 0.08406 Eigenvalues --- 0.09227 0.09875 0.10076 0.11872 0.12301 Eigenvalues --- 0.12535 0.15334 0.16000 0.16000 0.16006 Eigenvalues --- 0.16036 0.21999 0.22511 0.22678 0.24024 Eigenvalues --- 0.24489 0.29634 0.32551 0.33650 0.33657 Eigenvalues --- 0.33800 0.33898 0.34610 0.36684 0.37229 Eigenvalues --- 0.37246 0.37322 0.39757 0.40523 0.42951 Eigenvalues --- 0.43705 0.45929 0.46826 0.49978 0.57550 Eigenvalues --- 1.11454 RFO step: Lambda=-4.96098832D-04 EMin= 1.21071731D-02 Quartic linear search produced a step of 0.14683. Iteration 1 RMS(Cart)= 0.01273793 RMS(Int)= 0.00022918 Iteration 2 RMS(Cart)= 0.00016470 RMS(Int)= 0.00017542 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68792 -0.00033 -0.00038 -0.00261 -0.00274 2.68518 R2 2.62565 0.00193 0.00059 0.00556 0.00624 2.63189 R3 2.81494 0.00150 -0.00240 0.00361 0.00132 2.81626 R4 2.62947 0.00005 0.00129 0.00004 0.00134 2.63081 R5 2.81776 -0.00005 0.00005 -0.00253 -0.00247 2.81529 R6 2.65307 0.00105 -0.00266 0.00362 0.00087 2.65394 R7 2.05402 0.00067 -0.00028 0.00229 0.00201 2.05603 R8 2.63018 0.00192 0.00068 0.00471 0.00529 2.63547 R9 2.05707 0.00065 0.00010 0.00202 0.00213 2.05920 R10 2.65372 0.00083 -0.00240 0.00322 0.00080 2.65453 R11 2.05668 0.00071 0.00002 0.00227 0.00229 2.05898 R12 2.05448 0.00057 -0.00084 0.00217 0.00133 2.05581 R13 2.08871 0.00092 -0.00406 0.00305 -0.00101 2.08769 R14 3.35967 0.00048 0.00582 0.00093 0.00665 3.36633 R15 2.09930 0.00116 -0.00281 0.00348 0.00067 2.09997 R16 2.10960 -0.00149 -0.00546 -0.00378 -0.00924 2.10036 R17 3.35896 0.00114 0.00592 0.00144 0.00722 3.36618 R18 2.08411 0.00205 -0.00168 0.00590 0.00422 2.08833 R19 2.72889 0.00149 -0.00041 0.00420 0.00379 2.73268 R20 2.73377 0.00048 -0.00058 0.00142 0.00084 2.73461 A1 2.10074 -0.00051 0.00102 -0.00251 -0.00231 2.09843 A2 2.00576 0.00036 0.00298 0.00189 0.00435 2.01011 A3 2.17601 0.00014 -0.00096 0.00080 -0.00139 2.17462 A4 2.09455 0.00051 -0.00108 0.00206 0.00096 2.09551 A5 2.01185 0.00010 0.00095 0.00060 0.00177 2.01362 A6 2.17679 -0.00060 0.00015 -0.00270 -0.00287 2.17392 A7 2.08169 0.00049 0.00045 0.00199 0.00242 2.08411 A8 2.11112 -0.00104 -0.00078 -0.00631 -0.00710 2.10403 A9 2.09030 0.00056 0.00032 0.00443 0.00474 2.09504 A10 2.10508 -0.00047 0.00027 -0.00204 -0.00189 2.10320 A11 2.07797 0.00083 0.00014 0.00510 0.00530 2.08327 A12 2.10013 -0.00036 -0.00041 -0.00305 -0.00341 2.09672 A13 2.10413 -0.00050 0.00040 -0.00198 -0.00162 2.10251 A14 2.10051 -0.00034 -0.00048 -0.00300 -0.00347 2.09704 A15 2.07853 0.00084 0.00009 0.00500 0.00510 2.08363 A16 2.08004 0.00048 -0.00041 0.00266 0.00236 2.08240 A17 2.11165 -0.00093 -0.00043 -0.00575 -0.00629 2.10535 A18 2.09150 0.00046 0.00094 0.00311 0.00394 2.09543 A19 1.98632 -0.00029 0.00263 -0.00684 -0.00436 1.98196 A20 1.83605 -0.00057 -0.00116 -0.00285 -0.00374 1.83232 A21 1.90211 0.00121 0.00610 0.01260 0.01860 1.92071 A22 1.96786 0.00035 -0.00133 0.00274 0.00132 1.96918 A23 1.80923 0.00014 0.00067 0.00303 0.00353 1.81277 A24 1.96504 -0.00080 -0.00655 -0.00851 -0.01512 1.94992 A25 1.93971 -0.00044 0.00907 -0.00356 0.00548 1.94518 A26 1.83544 -0.00005 -0.00134 -0.00050 -0.00188 1.83356 A27 1.95560 0.00050 -0.00006 0.00190 0.00153 1.95713 A28 1.93138 0.00066 -0.00207 0.01219 0.01004 1.94142 A29 1.80546 0.00034 0.00094 0.00439 0.00526 1.81072 A30 1.99916 -0.00102 -0.00560 -0.01418 -0.01983 1.97934 A31 1.71428 0.00011 -0.00025 0.00086 0.00051 1.71479 A32 1.90232 0.00038 -0.00118 0.00002 -0.00115 1.90117 A33 1.91595 -0.00013 -0.00109 0.00196 0.00082 1.91677 A34 1.94350 -0.00112 -0.00271 -0.01080 -0.01352 1.92998 A35 1.87390 0.00130 0.00030 0.01246 0.01281 1.88671 A36 2.07883 -0.00044 0.00410 -0.00357 0.00056 2.07938 D1 -0.01710 0.00003 -0.01812 0.01249 -0.00568 -0.02278 D2 3.12095 0.00003 -0.02115 0.00182 -0.01943 3.10152 D3 3.08689 -0.00012 0.00713 0.01752 0.02486 3.11175 D4 -0.05824 -0.00011 0.00410 0.00684 0.01111 -0.04713 D5 0.01602 -0.00017 0.01669 -0.01236 0.00437 0.02039 D6 -3.12784 -0.00011 0.01034 -0.00496 0.00537 -3.12246 D7 -3.08411 -0.00001 -0.01169 -0.01792 -0.02933 -3.11344 D8 0.05522 0.00005 -0.01804 -0.01052 -0.02833 0.02689 D9 2.32715 0.00007 -0.00646 -0.00694 -0.01346 2.31369 D10 0.16455 0.00023 -0.00561 -0.00409 -0.00977 0.15478 D11 -1.94653 0.00086 -0.00048 0.00098 0.00052 -1.94601 D12 -0.85389 -0.00009 0.02034 -0.00175 0.01858 -0.83531 D13 -3.01649 0.00006 0.02119 0.00111 0.02227 -2.99422 D14 1.15562 0.00069 0.02633 0.00617 0.03255 1.18818 D15 0.00560 0.00012 0.00979 -0.00560 0.00425 0.00985 D16 3.13420 0.00025 0.00812 0.00469 0.01280 -3.13618 D17 -3.13210 0.00011 0.01312 0.00614 0.01933 -3.11278 D18 -0.00350 0.00025 0.01146 0.01642 0.02787 0.02437 D19 -2.16982 -0.00060 -0.00212 -0.01849 -0.02061 -2.19043 D20 -0.07925 -0.00007 -0.00063 -0.00609 -0.00674 -0.08599 D21 2.10302 -0.00105 -0.00866 -0.02288 -0.03160 2.07141 D22 0.96805 -0.00059 -0.00529 -0.02972 -0.03505 0.93300 D23 3.05861 -0.00006 -0.00381 -0.01732 -0.02118 3.03744 D24 -1.04230 -0.00105 -0.01184 -0.03411 -0.04604 -1.08835 D25 0.00666 -0.00011 -0.00047 -0.00107 -0.00158 0.00507 D26 -3.13910 -0.00002 -0.00099 0.00230 0.00129 -3.13781 D27 -3.12211 -0.00023 0.00118 -0.01114 -0.00999 -3.13210 D28 0.01532 -0.00014 0.00065 -0.00777 -0.00712 0.00820 D29 -0.00770 -0.00003 -0.00078 0.00112 0.00031 -0.00739 D30 3.13871 -0.00001 -0.00127 -0.00240 -0.00362 3.13509 D31 3.13811 -0.00012 -0.00024 -0.00231 -0.00260 3.13551 D32 0.00134 -0.00011 -0.00074 -0.00583 -0.00653 -0.00520 D33 -0.00376 0.00017 -0.00744 0.00565 -0.00171 -0.00547 D34 3.14007 0.00011 -0.00119 -0.00165 -0.00270 3.13738 D35 3.13308 0.00015 -0.00696 0.00911 0.00217 3.13524 D36 -0.00628 0.00009 -0.00071 0.00181 0.00118 -0.00510 D37 -0.18370 -0.00018 0.00483 0.00053 0.00530 -0.17840 D38 -2.20880 0.00089 0.00835 0.01209 0.02040 -2.18840 D39 1.76873 0.00127 0.00472 0.01526 0.01993 1.78866 D40 -2.35797 0.00037 0.00318 0.00936 0.01252 -2.34545 D41 1.90011 0.00143 0.00670 0.02092 0.02762 1.92773 D42 -0.40554 0.00181 0.00307 0.02409 0.02715 -0.37839 D43 1.88559 0.00050 0.00794 0.00942 0.01735 1.90294 D44 -0.13952 0.00156 0.01147 0.02098 0.03245 -0.10706 D45 -2.44517 0.00194 0.00783 0.02415 0.03198 -2.41319 D46 0.15448 0.00022 -0.00265 0.00328 0.00063 0.15511 D47 2.14728 0.00032 -0.00504 0.00013 -0.00486 2.14242 D48 -1.83152 -0.00007 -0.00145 -0.00289 -0.00432 -1.83583 D49 2.25056 0.00001 0.00629 0.00521 0.01146 2.26203 D50 -2.03982 0.00012 0.00390 0.00206 0.00597 -2.03384 D51 0.26457 -0.00028 0.00749 -0.00095 0.00651 0.27108 D52 -2.00024 0.00025 0.00217 0.01013 0.01219 -1.98805 D53 -0.00744 0.00036 -0.00022 0.00698 0.00670 -0.00074 D54 2.29695 -0.00004 0.00337 0.00396 0.00724 2.30419 Item Value Threshold Converged? Maximum Force 0.002052 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.065719 0.001800 NO RMS Displacement 0.012734 0.001200 NO Predicted change in Energy=-3.083249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.704782 -2.064759 -0.054168 2 6 0 -3.285769 -2.066813 -0.128042 3 6 0 -2.585938 -0.863347 -0.133342 4 6 0 -3.294256 0.346694 -0.053142 5 6 0 -4.685949 0.347672 0.037297 6 6 0 -5.400293 -0.861844 0.040567 7 6 0 -5.343617 -3.410544 -0.096037 8 6 0 -2.650812 -3.413778 -0.172584 9 1 0 -1.499694 -0.855513 -0.194724 10 1 0 -2.745913 1.288321 -0.060934 11 1 0 -5.229298 1.289633 0.105343 12 1 0 -6.485578 -0.853535 0.115345 13 1 0 -6.112093 -3.558974 0.683646 14 1 0 -1.891243 -3.531825 0.630201 15 16 0 -3.993723 -4.565460 0.035428 16 1 0 -5.902323 -3.537580 -1.048192 17 1 0 -2.076297 -3.572725 -1.103123 18 8 0 -4.052439 -5.484561 -1.079440 19 8 0 -3.928873 -5.093385 1.381224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420936 0.000000 3 C 2.437040 1.392165 0.000000 4 C 2.793688 2.414684 1.404402 0.000000 5 C 2.414238 2.795994 2.430172 1.394629 0.000000 6 C 1.392737 2.439588 2.819724 2.429966 1.404716 7 C 1.490302 2.457921 3.754251 4.280019 3.817656 8 C 2.460217 1.489788 2.551558 3.816993 4.281861 9 H 3.428502 2.159111 1.088005 2.164671 3.413754 10 H 3.883344 3.398952 2.158821 1.089680 2.158289 11 H 3.398898 3.885550 3.417550 2.158388 1.089563 12 H 2.160332 3.430752 3.907575 3.413719 2.165099 13 H 2.181186 3.297497 4.513053 4.872094 4.208745 14 H 3.246020 2.160068 2.861184 4.180707 4.817927 15 S 2.601372 2.602145 3.964339 4.962495 4.961658 16 H 2.142752 3.139456 4.357394 4.783275 4.213434 17 H 3.206743 2.163650 2.922489 4.236476 4.845654 18 O 3.629294 3.629592 4.939772 5.969226 5.971882 19 O 3.440198 3.442615 4.689414 5.661678 5.655476 6 7 8 9 10 6 C 0.000000 7 C 2.552988 0.000000 8 C 3.757319 2.693894 0.000000 9 H 3.907695 4.616673 2.805402 0.000000 10 H 3.417491 5.369231 4.704386 2.483342 0.000000 11 H 2.159233 4.705878 5.371025 4.312962 2.488946 12 H 1.087890 2.808390 4.619868 4.995517 4.313203 13 H 2.862642 1.104759 3.568568 5.417976 5.948263 14 H 4.448584 3.530017 1.111460 2.827801 4.943879 15 S 3.961722 1.781384 1.781306 4.476255 5.986073 16 H 2.932063 1.111256 3.369620 5.225422 5.850378 17 H 4.439128 3.422851 1.105095 2.922482 5.016405 18 O 4.943747 2.633584 2.659904 5.359786 6.972538 19 O 4.676364 2.648727 2.620846 5.132648 6.648713 11 12 13 14 15 11 H 0.000000 12 H 2.484252 0.000000 13 H 4.962131 2.789598 0.000000 14 H 5.887660 5.342868 4.221276 0.000000 15 S 5.984450 4.471479 2.433247 2.417143 0.000000 16 H 5.008551 2.982969 1.744627 4.348080 2.423535 17 H 5.919826 5.321694 4.413659 1.743654 2.440972 18 O 6.976991 5.366011 3.325437 3.377398 1.446072 19 O 6.637913 5.110335 2.758167 2.674778 1.447093 16 17 18 19 16 H 0.000000 17 H 3.826582 0.000000 18 O 2.685848 2.749694 0.000000 19 O 3.495297 3.452017 2.494625 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 0.695475 0.710020 -0.064721 2 6 0 0.695502 -0.710883 -0.074351 3 6 0 1.899592 -1.408563 -0.035174 4 6 0 3.108060 -0.695658 0.025786 5 6 0 3.106806 0.698701 0.053188 6 6 0 1.896676 1.410777 0.011263 7 6 0 -0.650365 1.344435 -0.149772 8 6 0 -0.650332 -1.349079 -0.104469 9 1 0 1.909069 -2.496459 -0.047274 10 1 0 4.050215 -1.242482 0.052833 11 1 0 4.047490 1.245881 0.106615 12 1 0 1.903198 2.498345 0.036959 13 1 0 -0.807828 2.147175 0.592728 14 1 0 -0.776273 -2.071733 0.730549 15 16 0 -1.805394 0.000260 0.030311 16 1 0 -0.767711 1.859335 -1.127523 17 1 0 -0.798790 -1.965306 -1.009708 18 8 0 -2.712564 0.007223 -1.095796 19 8 0 -2.347631 -0.004401 1.371965 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5246869 0.6778212 0.6019960 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 341.0583422867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002042 -0.000004 -0.000079 Ang= 0.23 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) = -0.100917418566 A.U. after 16 cycles NFock= 15 Conv=0.50D-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 -0.000253926 0.000518243 0.000990349 2 6 -0.000684000 0.000817477 0.000049510 3 6 -0.000620353 0.000968162 0.000317229 4 6 0.000586795 -0.000729497 -0.000341393 5 6 -0.000721415 -0.001088351 0.000065019 6 6 0.001419941 0.000704611 -0.000614274 7 6 0.001289070 -0.000905624 -0.002306161 8 6 -0.000086854 -0.001195693 0.001545957 9 1 0.000156605 -0.000138979 -0.000019149 10 1 -0.000228603 -0.000063877 0.000115780 11 1 0.000221486 -0.000047553 0.000086207 12 1 -0.000123454 -0.000224731 -0.000195246 13 1 0.000049001 0.001171813 0.001748107 14 1 0.000327457 0.000577842 -0.000083279 15 16 -0.000180883 0.001548186 0.001935582 16 1 -0.001021766 -0.000916949 -0.000007894 17 1 -0.000070099 -0.000362556 -0.001707155 18 8 0.001037228 0.000495237 -0.000248289 19 8 -0.001096232 -0.001127762 -0.001330900 ------------------------------------------------------------------- Cartesian Forces: Max 0.002306161 RMS 0.000868456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001453204 RMS 0.000431251 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -4.20D-04 DEPred=-3.08D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.4683D+00 4.1734D-01 Trust test= 1.36D+00 RLast= 1.39D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01079 0.01593 0.01731 0.01935 0.02051 Eigenvalues --- 0.02087 0.02139 0.02150 0.02205 0.03369 Eigenvalues --- 0.04430 0.06416 0.07688 0.07910 0.08273 Eigenvalues --- 0.08615 0.09863 0.10136 0.11654 0.12311 Eigenvalues --- 0.12498 0.14930 0.15988 0.16000 0.16006 Eigenvalues --- 0.16069 0.21999 0.22594 0.22757 0.24034 Eigenvalues --- 0.24471 0.29725 0.32601 0.33654 0.33752 Eigenvalues --- 0.33800 0.33954 0.34502 0.36623 0.37007 Eigenvalues --- 0.37247 0.37360 0.39709 0.40667 0.42854 Eigenvalues --- 0.44312 0.46237 0.48027 0.51269 0.59518 Eigenvalues --- 1.11506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-7.17590023D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.59115 -0.59115 Iteration 1 RMS(Cart)= 0.01279940 RMS(Int)= 0.00012991 Iteration 2 RMS(Cart)= 0.00012695 RMS(Int)= 0.00004789 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68518 -0.00047 -0.00162 -0.00133 -0.00292 2.68226 R2 2.63189 -0.00086 0.00369 -0.00373 -0.00003 2.63186 R3 2.81626 0.00011 0.00078 -0.00170 -0.00093 2.81533 R4 2.63081 -0.00005 0.00079 0.00043 0.00123 2.63204 R5 2.81529 0.00061 -0.00146 0.00218 0.00074 2.81603 R6 2.65394 -0.00103 0.00051 -0.00438 -0.00388 2.65006 R7 2.05603 0.00016 0.00119 0.00024 0.00142 2.05746 R8 2.63547 -0.00012 0.00312 -0.00148 0.00163 2.63709 R9 2.05920 -0.00017 0.00126 -0.00132 -0.00007 2.05913 R10 2.65453 -0.00120 0.00048 -0.00502 -0.00455 2.64997 R11 2.05898 -0.00015 0.00136 -0.00126 0.00009 2.05907 R12 2.05581 0.00011 0.00079 0.00007 0.00086 2.05668 R13 2.08769 0.00104 -0.00060 0.00280 0.00220 2.08989 R14 3.36633 -0.00051 0.00393 -0.00093 0.00300 3.36932 R15 2.09997 0.00063 0.00040 0.00095 0.00135 2.10132 R16 2.10036 0.00010 -0.00546 0.00036 -0.00510 2.09526 R17 3.36618 -0.00028 0.00427 -0.00075 0.00352 3.36970 R18 2.08833 0.00145 0.00250 0.00401 0.00650 2.09483 R19 2.73268 -0.00017 0.00224 -0.00009 0.00215 2.73483 R20 2.73461 -0.00088 0.00050 -0.00226 -0.00176 2.73284 A1 2.09843 -0.00017 -0.00137 -0.00056 -0.00199 2.09644 A2 2.01011 0.00002 0.00257 0.00055 0.00302 2.01313 A3 2.17462 0.00014 -0.00082 -0.00004 -0.00101 2.17361 A4 2.09551 0.00008 0.00057 0.00027 0.00085 2.09635 A5 2.01362 -0.00013 0.00105 -0.00025 0.00081 2.01443 A6 2.17392 0.00005 -0.00169 0.00009 -0.00169 2.17223 A7 2.08411 -0.00016 0.00143 -0.00108 0.00036 2.08447 A8 2.10403 -0.00007 -0.00419 0.00048 -0.00373 2.10029 A9 2.09504 0.00022 0.00280 0.00060 0.00338 2.09842 A10 2.10320 -0.00007 -0.00112 0.00006 -0.00106 2.10213 A11 2.08327 0.00021 0.00313 0.00073 0.00386 2.08713 A12 2.09672 -0.00014 -0.00201 -0.00079 -0.00280 2.09392 A13 2.10251 0.00012 -0.00096 0.00100 0.00003 2.10254 A14 2.09704 -0.00023 -0.00205 -0.00118 -0.00324 2.09381 A15 2.08363 0.00011 0.00301 0.00019 0.00320 2.08684 A16 2.08240 0.00020 0.00139 0.00048 0.00190 2.08430 A17 2.10535 -0.00034 -0.00372 -0.00136 -0.00510 2.10025 A18 2.09543 0.00014 0.00233 0.00089 0.00320 2.09863 A19 1.98196 -0.00059 -0.00258 -0.00888 -0.01148 1.97049 A20 1.83232 0.00007 -0.00221 0.00078 -0.00142 1.83090 A21 1.92071 0.00025 0.01100 0.00332 0.01434 1.93506 A22 1.96918 0.00023 0.00078 0.00194 0.00265 1.97182 A23 1.81277 0.00011 0.00209 0.00120 0.00331 1.81608 A24 1.94992 -0.00009 -0.00894 0.00172 -0.00718 1.94274 A25 1.94518 -0.00034 0.00324 -0.00143 0.00174 1.94693 A26 1.83356 -0.00007 -0.00111 -0.00069 -0.00185 1.83171 A27 1.95713 0.00011 0.00090 -0.00159 -0.00095 1.95618 A28 1.94142 0.00054 0.00594 0.00906 0.01501 1.95643 A29 1.81072 0.00019 0.00311 0.00291 0.00614 1.81686 A30 1.97934 -0.00044 -0.01172 -0.00814 -0.01989 1.95944 A31 1.71479 0.00008 0.00030 0.00019 0.00049 1.71528 A32 1.90117 0.00029 -0.00068 0.00068 -0.00004 1.90113 A33 1.91677 -0.00008 0.00048 0.00111 0.00148 1.91825 A34 1.92998 -0.00076 -0.00799 -0.00750 -0.01550 1.91448 A35 1.88671 0.00094 0.00757 0.00912 0.01670 1.90341 A36 2.07938 -0.00039 0.00033 -0.00299 -0.00258 2.07680 D1 -0.02278 0.00013 -0.00336 0.00836 0.00502 -0.01777 D2 3.10152 0.00022 -0.01149 0.01498 0.00351 3.10503 D3 3.11175 -0.00019 0.01469 0.00137 0.01611 3.12785 D4 -0.04713 -0.00009 0.00657 0.00799 0.01459 -0.03254 D5 0.02039 -0.00020 0.00258 -0.00951 -0.00695 0.01344 D6 -3.12246 -0.00021 0.00318 -0.01160 -0.00843 -3.13090 D7 -3.11344 0.00015 -0.01734 -0.00182 -0.01913 -3.13257 D8 0.02689 0.00014 -0.01675 -0.00391 -0.02062 0.00628 D9 2.31369 0.00015 -0.00795 -0.00906 -0.01700 2.29669 D10 0.15478 0.00016 -0.00577 -0.00660 -0.01237 0.14241 D11 -1.94601 0.00009 0.00031 -0.01084 -0.01055 -1.95655 D12 -0.83531 -0.00018 0.01098 -0.01640 -0.00536 -0.84067 D13 -2.99422 -0.00017 0.01316 -0.01394 -0.00073 -2.99495 D14 1.18818 -0.00024 0.01924 -0.01818 0.00109 1.18927 D15 0.00985 0.00000 0.00252 -0.00268 -0.00016 0.00969 D16 -3.13618 0.00000 0.00757 -0.00161 0.00593 -3.13025 D17 -3.11278 -0.00011 0.01143 -0.00994 0.00147 -3.11131 D18 0.02437 -0.00011 0.01648 -0.00887 0.00756 0.03193 D19 -2.19043 -0.00044 -0.01218 -0.01472 -0.02692 -2.21735 D20 -0.08599 -0.00001 -0.00398 -0.00501 -0.00899 -0.09498 D21 2.07141 -0.00054 -0.01868 -0.01644 -0.03514 2.03627 D22 0.93300 -0.00034 -0.02072 -0.00776 -0.02848 0.90452 D23 3.03744 0.00009 -0.01252 0.00195 -0.01054 3.02689 D24 -1.08835 -0.00044 -0.02722 -0.00948 -0.03670 -1.12505 D25 0.00507 -0.00005 -0.00094 -0.00169 -0.00263 0.00244 D26 -3.13781 -0.00007 0.00076 -0.00376 -0.00298 -3.14080 D27 -3.13210 -0.00005 -0.00591 -0.00275 -0.00870 -3.14080 D28 0.00820 -0.00007 -0.00421 -0.00482 -0.00905 -0.00085 D29 -0.00739 -0.00002 0.00019 0.00047 0.00066 -0.00673 D30 3.13509 0.00001 -0.00214 0.00122 -0.00089 3.13420 D31 3.13551 0.00000 -0.00154 0.00256 0.00100 3.13651 D32 -0.00520 0.00004 -0.00386 0.00331 -0.00055 -0.00575 D33 -0.00547 0.00014 -0.00101 0.00514 0.00415 -0.00132 D34 3.13738 0.00016 -0.00159 0.00722 0.00564 -3.14017 D35 3.13524 0.00011 0.00128 0.00440 0.00569 3.14094 D36 -0.00510 0.00012 0.00070 0.00647 0.00718 0.00208 D37 -0.17840 -0.00016 0.00313 0.00302 0.00612 -0.17228 D38 -2.18840 0.00055 0.01206 0.01100 0.02303 -2.16537 D39 1.78866 0.00090 0.01178 0.01355 0.02532 1.81398 D40 -2.34545 0.00038 0.00740 0.01235 0.01975 -2.32570 D41 1.92773 0.00109 0.01633 0.02033 0.03666 1.96439 D42 -0.37839 0.00144 0.01605 0.02288 0.03895 -0.33945 D43 1.90294 0.00014 0.01026 0.00840 0.01865 1.92158 D44 -0.10706 0.00085 0.01918 0.01638 0.03555 -0.07151 D45 -2.41319 0.00120 0.01891 0.01892 0.03784 -2.37535 D46 0.15511 0.00010 0.00037 0.00078 0.00115 0.15626 D47 2.14242 0.00022 -0.00287 -0.00081 -0.00362 2.13880 D48 -1.83583 -0.00014 -0.00255 -0.00330 -0.00588 -1.84171 D49 2.26203 -0.00005 0.00678 0.00357 0.01038 2.27241 D50 -2.03384 0.00007 0.00353 0.00198 0.00560 -2.02824 D51 0.27108 -0.00029 0.00385 -0.00051 0.00335 0.27444 D52 -1.98805 0.00028 0.00720 0.00810 0.01519 -1.97286 D53 -0.00074 0.00039 0.00396 0.00652 0.01041 0.00967 D54 2.30419 0.00004 0.00428 0.00402 0.00816 2.31235 Item Value Threshold Converged? Maximum Force 0.001453 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.051771 0.001800 NO RMS Displacement 0.012800 0.001200 NO Predicted change in Energy=-1.792023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.704214 -2.064592 -0.061979 2 6 0 -3.286362 -2.065596 -0.128045 3 6 0 -2.585861 -0.861759 -0.125405 4 6 0 -3.292814 0.346699 -0.045221 5 6 0 -4.686034 0.346903 0.034327 6 6 0 -5.398802 -0.860728 0.027075 7 6 0 -5.344875 -3.409323 -0.090060 8 6 0 -2.649040 -3.411899 -0.171833 9 1 0 -1.498830 -0.857898 -0.186593 10 1 0 -2.747328 1.289976 -0.043723 11 1 0 -5.227097 1.290169 0.103294 12 1 0 -6.485435 -0.856265 0.087949 13 1 0 -6.104254 -3.540881 0.703096 14 1 0 -1.875712 -3.522207 0.615029 15 16 0 -3.992938 -4.564196 0.042285 16 1 0 -5.912444 -3.558086 -1.034629 17 1 0 -2.097317 -3.581188 -1.118298 18 8 0 -4.040032 -5.473001 -1.083005 19 8 0 -3.939501 -5.108453 1.381055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419391 0.000000 3 C 2.436852 1.392815 0.000000 4 C 2.794040 2.413726 1.402349 0.000000 5 C 2.413486 2.793850 2.428395 1.395489 0.000000 6 C 1.392721 2.436836 2.817070 2.428640 1.402306 7 C 1.489811 2.458560 3.755461 4.280265 3.815597 8 C 2.459887 1.490177 2.551345 3.815434 4.280238 9 H 3.427262 2.158063 1.088759 2.165507 3.414472 10 H 3.883666 3.399638 2.159331 1.089646 2.157327 11 H 3.399286 3.883443 3.414561 2.157231 1.089613 12 H 2.157610 3.426836 3.905410 3.414336 2.165255 13 H 2.173678 3.287518 4.499243 4.855662 4.192071 14 H 3.253214 2.159585 2.851409 4.172834 4.817170 15 S 2.600924 2.602165 3.964344 4.961323 4.959772 16 H 2.153228 3.153685 4.377559 4.805074 4.230329 17 H 3.195589 2.165975 2.935950 4.243701 4.843542 18 O 3.619514 3.618062 4.929012 5.958543 5.961294 19 O 3.454305 3.458750 4.704909 5.675488 5.668500 6 7 8 9 10 6 C 0.000000 7 C 2.551856 0.000000 8 C 3.756225 2.697075 0.000000 9 H 3.905821 4.616400 2.801093 0.000000 10 H 3.414799 5.369619 4.704647 2.488479 0.000000 11 H 2.159085 4.704942 5.369499 4.312564 2.484123 12 H 1.088346 2.801905 4.616999 4.994157 4.312439 13 H 2.852698 1.105921 3.566600 5.403690 5.929913 14 H 4.454360 3.541890 1.108763 2.807700 4.934650 15 S 3.961359 1.782970 1.783170 4.473209 5.985840 16 H 2.943940 1.111970 3.378697 5.243107 5.873973 17 H 4.428610 3.410783 1.108537 2.939824 5.030454 18 O 4.934733 2.635776 2.648250 5.344196 6.963408 19 O 4.691055 2.650716 2.637242 5.146029 6.662670 11 12 13 14 15 11 H 0.000000 12 H 2.488137 0.000000 13 H 4.946534 2.780444 0.000000 14 H 5.886647 5.351131 4.229500 0.000000 15 S 5.983349 4.468040 2.437520 2.428255 0.000000 16 H 5.026942 2.981332 1.748364 4.360948 2.420023 17 H 5.917595 5.304321 4.401664 1.748431 2.430357 18 O 6.968277 5.354006 3.344287 3.372417 1.447212 19 O 6.650785 5.122013 2.757366 2.713337 1.446159 16 17 18 19 16 H 0.000000 17 H 3.816115 0.000000 18 O 2.678650 2.711889 0.000000 19 O 3.483056 3.460195 2.492908 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 0.695540 0.709532 -0.072288 2 6 0 0.696468 -0.709856 -0.074754 3 6 0 1.900764 -1.407920 -0.026675 4 6 0 3.107622 -0.696465 0.035844 5 6 0 3.105755 0.698919 0.052872 6 6 0 1.897711 1.409026 -0.000408 7 6 0 -0.649293 1.346487 -0.144744 8 6 0 -0.648708 -1.350305 -0.105645 9 1 0 1.906230 -2.496595 -0.039036 10 1 0 4.051262 -1.240070 0.072795 11 1 0 4.047706 1.243794 0.108526 12 1 0 1.900572 2.497301 0.011755 13 1 0 -0.790756 2.140462 0.611994 14 1 0 -0.767597 -2.087751 0.713742 15 16 0 -1.804532 0.000289 0.034569 16 1 0 -0.787439 1.870968 -1.115471 17 1 0 -0.806442 -1.944105 -1.028345 18 8 0 -2.700125 -0.004298 -1.102231 19 8 0 -2.364397 0.006156 1.367946 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5238598 0.6777197 0.6019649 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 341.0460360064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001406 0.000629 -0.000035 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) = -0.101148394099 A.U. after 15 cycles NFock= 14 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 -0.000154238 0.000118975 0.000735102 2 6 0.000162431 0.000100180 0.000084560 3 6 0.000473510 0.000110935 -0.000339333 4 6 0.000151492 0.000150945 -0.000187917 5 6 -0.000159905 0.000261734 0.000066872 6 6 -0.000377245 0.000089449 -0.000655878 7 6 0.001544257 -0.001813138 -0.001733615 8 6 -0.001361692 -0.001513782 0.000317322 9 1 -0.000118573 0.000117415 0.000270966 10 1 0.000011240 -0.000149763 0.000055574 11 1 -0.000017941 -0.000110818 -0.000011830 12 1 -0.000080875 0.000141493 0.000007787 13 1 0.000164643 0.000549190 0.001147415 14 1 0.000461088 0.000015700 0.000345754 15 16 0.000046185 0.001123969 0.000275982 16 1 -0.000695225 0.000098165 0.000523612 17 1 0.000016254 0.000374458 -0.000359017 18 8 0.000467287 0.000593155 0.000335536 19 8 -0.000532693 -0.000258261 -0.000878892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001813138 RMS 0.000606767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001020136 RMS 0.000274257 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.31D-04 DEPred=-1.79D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 2.4683D+00 3.8785D-01 Trust test= 1.29D+00 RLast= 1.29D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00920 0.01486 0.01825 0.01945 0.02051 Eigenvalues --- 0.02089 0.02141 0.02160 0.02292 0.02697 Eigenvalues --- 0.04642 0.06558 0.07747 0.07948 0.08184 Eigenvalues --- 0.08571 0.09841 0.10246 0.11692 0.12330 Eigenvalues --- 0.12472 0.14861 0.16000 0.16000 0.16011 Eigenvalues --- 0.16302 0.22000 0.22577 0.22960 0.24087 Eigenvalues --- 0.24473 0.30113 0.32592 0.33654 0.33740 Eigenvalues --- 0.33815 0.34075 0.34416 0.36757 0.37008 Eigenvalues --- 0.37248 0.37696 0.39701 0.40672 0.42807 Eigenvalues --- 0.44302 0.46172 0.48006 0.51806 0.60157 Eigenvalues --- 1.11549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.54771407D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46593 -0.53384 0.06791 Iteration 1 RMS(Cart)= 0.01118115 RMS(Int)= 0.00006372 Iteration 2 RMS(Cart)= 0.00007256 RMS(Int)= 0.00001723 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68226 0.00015 -0.00117 0.00149 0.00029 2.68255 R2 2.63186 0.00040 -0.00044 0.00334 0.00289 2.63476 R3 2.81533 0.00023 -0.00052 0.00169 0.00115 2.81648 R4 2.63204 0.00033 0.00048 0.00101 0.00149 2.63353 R5 2.81603 0.00030 0.00051 0.00049 0.00101 2.81703 R6 2.65006 0.00012 -0.00187 0.00166 -0.00020 2.64986 R7 2.05746 -0.00013 0.00053 -0.00021 0.00031 2.05777 R8 2.63709 0.00033 0.00040 0.00206 0.00247 2.63956 R9 2.05913 -0.00012 -0.00017 0.00017 0.00000 2.05913 R10 2.64997 0.00017 -0.00218 0.00195 -0.00023 2.64975 R11 2.05907 -0.00009 -0.00011 0.00034 0.00023 2.05930 R12 2.05668 0.00008 0.00031 0.00063 0.00095 2.05762 R13 2.08989 0.00064 0.00109 0.00168 0.00277 2.09266 R14 3.36932 -0.00102 0.00094 -0.00193 -0.00098 3.36835 R15 2.10132 -0.00010 0.00058 -0.00052 0.00006 2.10138 R16 2.09526 0.00057 -0.00175 0.00068 -0.00107 2.09419 R17 3.36970 -0.00099 0.00115 -0.00188 -0.00070 3.36900 R18 2.09483 0.00026 0.00274 0.00065 0.00339 2.09823 R19 2.73483 -0.00065 0.00075 -0.00055 0.00020 2.73503 R20 2.73284 -0.00074 -0.00088 -0.00082 -0.00170 2.73115 A1 2.09644 0.00010 -0.00077 0.00003 -0.00074 2.09571 A2 2.01313 -0.00034 0.00111 -0.00086 0.00023 2.01335 A3 2.17361 0.00024 -0.00038 0.00085 0.00051 2.17412 A4 2.09635 0.00003 0.00033 0.00027 0.00059 2.09694 A5 2.01443 -0.00027 0.00026 -0.00067 -0.00043 2.01400 A6 2.17223 0.00025 -0.00059 0.00049 -0.00008 2.17216 A7 2.08447 -0.00012 0.00001 0.00001 0.00001 2.08448 A8 2.10029 0.00019 -0.00126 0.00025 -0.00101 2.09929 A9 2.09842 -0.00007 0.00125 -0.00025 0.00100 2.09942 A10 2.10213 0.00012 -0.00037 0.00042 0.00005 2.10218 A11 2.08713 -0.00014 0.00144 -0.00043 0.00101 2.08814 A12 2.09392 0.00002 -0.00107 0.00001 -0.00106 2.09286 A13 2.10254 0.00003 0.00012 -0.00026 -0.00014 2.10240 A14 2.09381 0.00006 -0.00127 0.00025 -0.00102 2.09279 A15 2.08684 -0.00009 0.00115 0.00001 0.00116 2.08800 A16 2.08430 -0.00015 0.00073 -0.00038 0.00033 2.08463 A17 2.10025 0.00022 -0.00195 0.00095 -0.00099 2.09926 A18 2.09863 -0.00007 0.00122 -0.00057 0.00067 2.09929 A19 1.97049 -0.00036 -0.00505 -0.00336 -0.00840 1.96208 A20 1.83090 0.00028 -0.00041 0.00123 0.00077 1.83167 A21 1.93506 -0.00022 0.00542 -0.00033 0.00511 1.94017 A22 1.97182 -0.00001 0.00114 -0.00175 -0.00062 1.97120 A23 1.81608 0.00005 0.00130 0.00019 0.00151 1.81759 A24 1.94274 0.00026 -0.00232 0.00410 0.00177 1.94451 A25 1.94693 -0.00007 0.00044 0.00077 0.00118 1.94811 A26 1.83171 0.00021 -0.00074 0.00108 0.00030 1.83201 A27 1.95618 -0.00036 -0.00055 -0.00423 -0.00485 1.95133 A28 1.95643 0.00008 0.00631 0.00187 0.00818 1.96462 A29 1.81686 0.00005 0.00250 0.00037 0.00293 1.81979 A30 1.95944 0.00007 -0.00792 0.00007 -0.00787 1.95157 A31 1.71528 0.00015 0.00019 0.00049 0.00069 1.71597 A32 1.90113 0.00010 0.00006 0.00128 0.00133 1.90246 A33 1.91825 -0.00013 0.00063 -0.00120 -0.00061 1.91763 A34 1.91448 -0.00026 -0.00630 -0.00169 -0.00799 1.90649 A35 1.90341 0.00029 0.00691 0.00238 0.00929 1.91270 A36 2.07680 -0.00011 -0.00124 -0.00100 -0.00221 2.07459 D1 -0.01777 0.00012 0.00272 0.00654 0.00926 -0.00851 D2 3.10503 0.00014 0.00295 0.01143 0.01438 3.11941 D3 3.12785 -0.00002 0.00582 0.00251 0.00832 3.13618 D4 -0.03254 0.00000 0.00605 0.00740 0.01344 -0.01909 D5 0.01344 -0.00008 -0.00353 -0.00536 -0.00889 0.00454 D6 -3.13090 -0.00007 -0.00429 -0.00268 -0.00697 -3.13787 D7 -3.13257 0.00006 -0.00692 -0.00094 -0.00786 -3.14044 D8 0.00628 0.00008 -0.00768 0.00174 -0.00594 0.00033 D9 2.29669 -0.00013 -0.00701 -0.01206 -0.01905 2.27765 D10 0.14241 -0.00009 -0.00510 -0.00871 -0.01382 0.12859 D11 -1.95655 -0.00045 -0.00495 -0.01417 -0.01914 -1.97569 D12 -0.84067 -0.00027 -0.00376 -0.01629 -0.02003 -0.86070 D13 -2.99495 -0.00023 -0.00185 -0.01295 -0.01480 -3.00975 D14 1.18927 -0.00059 -0.00170 -0.01841 -0.02012 1.16915 D15 0.00969 -0.00008 -0.00036 -0.00323 -0.00360 0.00609 D16 -3.13025 -0.00016 0.00189 -0.00503 -0.00314 -3.13339 D17 -3.11131 -0.00010 -0.00063 -0.00857 -0.00921 -3.12052 D18 0.03193 -0.00017 0.00163 -0.01037 -0.00875 0.02318 D19 -2.21735 -0.00009 -0.01115 -0.00539 -0.01654 -2.23389 D20 -0.09498 0.00011 -0.00373 -0.00202 -0.00575 -0.10073 D21 2.03627 0.00012 -0.01423 -0.00365 -0.01787 2.01840 D22 0.90452 -0.00007 -0.01089 -0.00026 -0.01116 0.89336 D23 3.02689 0.00012 -0.00347 0.00310 -0.00038 3.02652 D24 -1.12505 0.00014 -0.01397 0.00148 -0.01249 -1.13753 D25 0.00244 0.00001 -0.00112 -0.00115 -0.00228 0.00016 D26 -3.14080 -0.00003 -0.00148 -0.00086 -0.00234 3.14005 D27 -3.14080 0.00009 -0.00338 0.00064 -0.00274 3.13964 D28 -0.00085 0.00004 -0.00373 0.00093 -0.00280 -0.00365 D29 -0.00673 0.00002 0.00029 0.00233 0.00261 -0.00412 D30 3.13420 0.00001 -0.00017 0.00131 0.00114 3.13534 D31 3.13651 0.00007 0.00064 0.00203 0.00267 3.13918 D32 -0.00575 0.00005 0.00019 0.00101 0.00120 -0.00454 D33 -0.00132 0.00002 0.00205 0.00097 0.00303 0.00171 D34 -3.14017 0.00000 0.00281 -0.00170 0.00111 -3.13906 D35 3.14094 0.00003 0.00251 0.00198 0.00449 -3.13776 D36 0.00208 0.00001 0.00327 -0.00069 0.00257 0.00466 D37 -0.17228 0.00009 0.00249 0.00635 0.00884 -0.16344 D38 -2.16537 0.00028 0.00934 0.00759 0.01693 -2.14844 D39 1.81398 0.00044 0.01044 0.00884 0.01928 1.83326 D40 -2.32570 0.00035 0.00835 0.01073 0.01908 -2.30662 D41 1.96439 0.00054 0.01520 0.01197 0.02718 1.99157 D42 -0.33945 0.00070 0.01630 0.01322 0.02953 -0.30992 D43 1.92158 0.00013 0.00751 0.00888 0.01638 1.93797 D44 -0.07151 0.00032 0.01436 0.01012 0.02448 -0.04704 D45 -2.37535 0.00048 0.01546 0.01137 0.02683 -2.34852 D46 0.15626 -0.00010 0.00049 -0.00273 -0.00223 0.15403 D47 2.13880 0.00000 -0.00136 -0.00161 -0.00295 2.13585 D48 -1.84171 -0.00012 -0.00244 -0.00237 -0.00484 -1.84655 D49 2.27241 -0.00001 0.00406 -0.00006 0.00403 2.27643 D50 -2.02824 0.00009 0.00221 0.00106 0.00330 -2.02494 D51 0.27444 -0.00002 0.00112 0.00030 0.00142 0.27585 D52 -1.97286 0.00016 0.00625 0.00170 0.00792 -1.96494 D53 0.00967 0.00026 0.00440 0.00282 0.00719 0.01687 D54 2.31235 0.00014 0.00331 0.00205 0.00531 2.31766 Item Value Threshold Converged? Maximum Force 0.001020 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.044268 0.001800 NO RMS Displacement 0.011183 0.001200 NO Predicted change in Energy=-6.616741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.704185 -2.065002 -0.060880 2 6 0 -3.285958 -2.065522 -0.121975 3 6 0 -2.584743 -0.861200 -0.116104 4 6 0 -3.291798 0.347463 -0.042002 5 6 0 -4.686954 0.348321 0.025672 6 6 0 -5.399814 -0.859096 0.015475 7 6 0 -5.344404 -3.410762 -0.080919 8 6 0 -2.648715 -3.412260 -0.171315 9 1 0 -1.497185 -0.858799 -0.170593 10 1 0 -2.746903 1.291061 -0.035722 11 1 0 -5.227298 1.292541 0.088892 12 1 0 -6.487481 -0.854965 0.065979 13 1 0 -6.092033 -3.534847 0.726522 14 1 0 -1.866587 -3.522586 0.605990 15 16 0 -3.991819 -4.565206 0.041179 16 1 0 -5.926311 -3.564626 -1.015938 17 1 0 -2.109507 -3.578573 -1.127576 18 8 0 -4.034080 -5.462384 -1.093726 19 8 0 -3.943114 -5.125883 1.372361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419542 0.000000 3 C 2.438078 1.393602 0.000000 4 C 2.795565 2.414317 1.402243 0.000000 5 C 2.414936 2.794857 2.429472 1.396796 0.000000 6 C 1.394253 2.437774 2.818145 2.429572 1.402187 7 C 1.490419 2.459381 3.757290 4.282401 3.817631 8 C 2.460133 1.490710 2.552459 3.816516 4.281961 9 H 3.428092 2.158299 1.088925 2.166158 3.416179 10 H 3.885196 3.400686 2.159858 1.089645 2.157852 11 H 3.401349 3.884566 3.415219 2.157885 1.089734 12 H 2.158802 3.427903 3.906988 3.416121 2.165968 13 H 2.169462 3.279164 4.489932 4.848121 4.188607 14 H 3.259023 2.160460 2.849586 4.174734 4.824434 15 S 2.601711 2.602553 3.965382 4.962990 4.962479 16 H 2.157452 3.165114 4.391388 4.815979 4.234632 17 H 3.187646 2.164392 2.938203 4.241467 4.836704 18 O 3.613587 3.611462 4.922115 5.950751 5.953451 19 O 3.464447 3.468530 4.716801 5.690532 5.686279 6 7 8 9 10 6 C 0.000000 7 C 2.554087 0.000000 8 C 3.757936 2.697204 0.000000 9 H 3.907062 4.617538 2.801105 0.000000 10 H 3.415221 5.371796 4.706299 2.490357 0.000000 11 H 2.159790 4.707824 5.371401 4.313854 2.483524 12 H 1.088847 2.803623 4.618678 4.995901 4.313663 13 H 2.853840 1.107387 3.560558 5.392465 5.921174 14 H 4.463920 3.546768 1.108197 2.799161 4.935377 15 S 3.964639 1.782452 1.782797 4.472751 5.987620 16 H 2.942941 1.112003 3.388103 5.258638 5.886183 17 H 4.419077 3.404146 1.110334 2.947529 5.031079 18 O 4.928064 2.636642 2.640660 5.336760 6.955948 19 O 4.708353 2.649014 2.644788 5.154734 6.677633 11 12 13 14 15 11 H 0.000000 12 H 2.490053 0.000000 13 H 4.945504 2.788273 0.000000 14 H 5.894678 5.362880 4.227183 0.000000 15 S 5.986809 4.471558 2.437670 2.433656 0.000000 16 H 5.030043 2.971148 1.750576 4.371931 2.420933 17 H 5.910006 5.292378 4.393188 1.751398 2.425392 18 O 6.960702 5.347186 3.356169 3.368958 1.447316 19 O 6.670276 5.140153 2.750701 2.733102 1.445260 16 17 18 19 16 H 0.000000 17 H 3.818462 0.000000 18 O 2.681059 2.693301 0.000000 19 O 3.474848 3.464962 2.490600 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 0.695956 0.709958 -0.068398 2 6 0 0.696793 -0.709584 -0.068905 3 6 0 1.901275 -1.408763 -0.018915 4 6 0 3.108662 -0.698040 0.039180 5 6 0 3.108095 0.698733 0.047249 6 6 0 1.900565 1.409359 -0.007597 7 6 0 -0.649759 1.347458 -0.131605 8 6 0 -0.648983 -1.349633 -0.106870 9 1 0 1.904807 -2.497653 -0.026902 10 1 0 4.052363 -1.241273 0.079833 11 1 0 4.051261 1.242181 0.098472 12 1 0 1.903612 2.498194 -0.003518 13 1 0 -0.783711 2.128745 0.641669 14 1 0 -0.768136 -2.097982 0.701756 15 16 0 -1.804960 0.000218 0.034498 16 1 0 -0.792824 1.888787 -1.092359 17 1 0 -0.803743 -1.929316 -1.041138 18 8 0 -2.688684 -0.006845 -1.111671 19 8 0 -2.381305 0.007832 1.359845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5238890 0.6770630 0.6013201 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 340.9786956650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000092 0.000700 0.000082 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) = -0.101245283269 A.U. after 13 cycles NFock= 12 Conv=0.93D-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 -0.000088649 0.000953765 0.000135488 2 6 -0.000176875 0.000223035 0.000050035 3 6 0.000018143 -0.000088106 -0.000346630 4 6 -0.000620600 -0.000177990 -0.000074797 5 6 0.000610573 -0.000159250 0.000037988 6 6 0.000152058 -0.000729786 -0.000366156 7 6 0.001115001 -0.000998357 -0.000933771 8 6 -0.001383623 -0.000843203 0.000082938 9 1 -0.000240403 0.000191186 0.000249021 10 1 0.000028524 -0.000226959 0.000001054 11 1 -0.000013668 -0.000253429 -0.000102175 12 1 0.000237909 0.000160673 0.000040569 13 1 0.000324563 0.000223365 0.000582076 14 1 0.000253271 -0.000247910 0.000313398 15 16 0.000095707 0.000846956 -0.000804286 16 1 -0.000405760 0.000297528 0.000699026 17 1 0.000132257 0.000471396 0.000313514 18 8 0.000118589 0.000348793 0.000173716 19 8 -0.000157016 0.000008296 -0.000051010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383623 RMS 0.000461414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001020471 RMS 0.000263432 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -9.69D-05 DEPred=-6.62D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 9.42D-02 DXNew= 2.4683D+00 2.8251D-01 Trust test= 1.46D+00 RLast= 9.42D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00628 0.01356 0.01752 0.01952 0.02058 Eigenvalues --- 0.02098 0.02141 0.02153 0.02231 0.02418 Eigenvalues --- 0.05001 0.06523 0.07840 0.08070 0.08523 Eigenvalues --- 0.08928 0.09825 0.10080 0.11822 0.12343 Eigenvalues --- 0.12407 0.15037 0.16000 0.16001 0.16012 Eigenvalues --- 0.16331 0.21999 0.22559 0.22714 0.24070 Eigenvalues --- 0.24505 0.29680 0.32582 0.33655 0.33734 Eigenvalues --- 0.33807 0.34050 0.34376 0.36908 0.37021 Eigenvalues --- 0.37254 0.37546 0.39785 0.41011 0.43239 Eigenvalues --- 0.45431 0.47584 0.48386 0.53340 0.60755 Eigenvalues --- 1.11591 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.92163862D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66961 -0.45885 -0.47602 0.26526 Iteration 1 RMS(Cart)= 0.01409213 RMS(Int)= 0.00009776 Iteration 2 RMS(Cart)= 0.00011367 RMS(Int)= 0.00002762 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68255 -0.00051 0.00030 -0.00205 -0.00180 2.68075 R2 2.63476 -0.00099 0.00028 -0.00100 -0.00074 2.63402 R3 2.81648 -0.00026 0.00022 0.00029 0.00049 2.81697 R4 2.63353 -0.00033 0.00090 -0.00089 0.00001 2.63353 R5 2.81703 -0.00008 0.00148 -0.00120 0.00029 2.81732 R6 2.64986 -0.00043 -0.00118 -0.00005 -0.00122 2.64864 R7 2.05777 -0.00025 -0.00002 -0.00043 -0.00045 2.05732 R8 2.63956 -0.00071 0.00059 -0.00053 0.00009 2.63965 R9 2.05913 -0.00018 -0.00058 0.00020 -0.00038 2.05875 R10 2.64975 -0.00040 -0.00132 0.00000 -0.00132 2.64843 R11 2.05930 -0.00022 -0.00044 0.00007 -0.00037 2.05893 R12 2.05762 -0.00024 0.00046 -0.00057 -0.00011 2.05751 R13 2.09266 0.00018 0.00259 0.00018 0.00277 2.09542 R14 3.36835 -0.00095 -0.00179 -0.00081 -0.00259 3.36576 R15 2.10138 -0.00042 0.00015 -0.00126 -0.00111 2.10027 R16 2.09419 0.00042 0.00066 -0.00083 -0.00017 2.09402 R17 3.36900 -0.00102 -0.00164 -0.00077 -0.00239 3.36661 R18 2.09823 -0.00028 0.00252 -0.00040 0.00212 2.10035 R19 2.73503 -0.00036 -0.00042 0.00074 0.00032 2.73535 R20 2.73115 -0.00006 -0.00173 0.00142 -0.00032 2.73083 A1 2.09571 0.00022 -0.00030 0.00039 0.00012 2.09583 A2 2.01335 -0.00017 -0.00037 0.00052 0.00015 2.01350 A3 2.17412 -0.00006 0.00050 -0.00092 -0.00026 2.17386 A4 2.09694 -0.00006 0.00032 0.00010 0.00038 2.09732 A5 2.01400 -0.00014 -0.00059 0.00008 -0.00056 2.01344 A6 2.17216 0.00020 0.00035 -0.00016 0.00026 2.17242 A7 2.08448 -0.00017 -0.00056 0.00011 -0.00047 2.08401 A8 2.09929 0.00029 0.00042 -0.00004 0.00040 2.09968 A9 2.09942 -0.00012 0.00012 -0.00007 0.00007 2.09949 A10 2.10218 0.00006 0.00031 -0.00028 0.00003 2.10221 A11 2.08814 -0.00017 0.00009 0.00008 0.00017 2.08831 A12 2.09286 0.00011 -0.00040 0.00020 -0.00020 2.09266 A13 2.10240 0.00008 0.00034 -0.00030 0.00003 2.10243 A14 2.09279 0.00010 -0.00044 0.00020 -0.00023 2.09256 A15 2.08800 -0.00018 0.00010 0.00010 0.00020 2.08820 A16 2.08463 -0.00012 0.00000 -0.00001 -0.00006 2.08457 A17 2.09926 0.00023 -0.00007 0.00010 0.00005 2.09931 A18 2.09929 -0.00011 0.00007 -0.00009 0.00001 2.09930 A19 1.96208 -0.00017 -0.00689 -0.00109 -0.00795 1.95413 A20 1.83167 0.00020 0.00121 0.00039 0.00148 1.83315 A21 1.94017 -0.00023 0.00151 0.00116 0.00265 1.94282 A22 1.97120 -0.00008 -0.00021 -0.00285 -0.00303 1.96818 A23 1.81759 0.00000 0.00077 0.00006 0.00084 1.81843 A24 1.94451 0.00027 0.00369 0.00241 0.00607 1.95058 A25 1.94811 0.00015 -0.00029 0.00348 0.00318 1.95129 A26 1.83201 0.00014 0.00031 0.00072 0.00100 1.83301 A27 1.95133 -0.00037 -0.00385 -0.00400 -0.00777 1.94356 A28 1.96462 -0.00012 0.00598 -0.00089 0.00508 1.96969 A29 1.81979 -0.00006 0.00186 -0.00056 0.00129 1.82108 A30 1.95157 0.00025 -0.00420 0.00120 -0.00301 1.94857 A31 1.71597 0.00003 0.00043 0.00006 0.00047 1.71644 A32 1.90246 0.00005 0.00118 0.00168 0.00287 1.90533 A33 1.91763 -0.00013 -0.00032 -0.00244 -0.00273 1.91490 A34 1.90649 0.00008 -0.00503 0.00025 -0.00476 1.90173 A35 1.91270 -0.00010 0.00634 -0.00047 0.00587 1.91857 A36 2.07459 0.00006 -0.00217 0.00080 -0.00139 2.07320 D1 -0.00851 0.00004 0.00877 0.00083 0.00958 0.00107 D2 3.11941 0.00000 0.01552 0.00275 0.01826 3.13768 D3 3.13618 0.00008 0.00237 0.00481 0.00716 -3.13985 D4 -0.01909 0.00004 0.00913 0.00674 0.01585 -0.00325 D5 0.00454 0.00004 -0.00858 0.00166 -0.00690 -0.00236 D6 -3.13787 0.00002 -0.00787 0.00196 -0.00590 3.13942 D7 -3.14044 0.00000 -0.00152 -0.00271 -0.00425 3.13850 D8 0.00033 -0.00002 -0.00081 -0.00241 -0.00324 -0.00291 D9 2.27765 -0.00028 -0.01277 -0.01416 -0.02692 2.25073 D10 0.12859 -0.00022 -0.00927 -0.01027 -0.01955 0.10905 D11 -1.97569 -0.00054 -0.01517 -0.01402 -0.02920 -2.00489 D12 -0.86070 -0.00023 -0.01947 -0.00997 -0.02946 -0.89016 D13 -3.00975 -0.00017 -0.01597 -0.00608 -0.02209 -3.03184 D14 1.16915 -0.00050 -0.02188 -0.00984 -0.03174 1.13741 D15 0.00609 -0.00009 -0.00357 -0.00221 -0.00579 0.00030 D16 -3.13339 -0.00014 -0.00425 -0.00161 -0.00585 -3.13924 D17 -3.12052 -0.00005 -0.01098 -0.00433 -0.01530 -3.13582 D18 0.02318 -0.00009 -0.01166 -0.00372 -0.01536 0.00782 D19 -2.23389 0.00014 -0.01128 -0.00091 -0.01219 -2.24608 D20 -0.10073 0.00016 -0.00396 0.00043 -0.00354 -0.10428 D21 2.01840 0.00034 -0.01099 0.00011 -0.01085 2.00755 D22 0.89336 0.00010 -0.00418 0.00111 -0.00308 0.89028 D23 3.02652 0.00012 0.00314 0.00245 0.00557 3.03208 D24 -1.13753 0.00030 -0.00388 0.00213 -0.00174 -1.13928 D25 0.00016 0.00006 -0.00166 0.00112 -0.00054 -0.00037 D26 3.14005 0.00002 -0.00254 0.00237 -0.00018 3.13987 D27 3.13964 0.00011 -0.00102 0.00052 -0.00048 3.13917 D28 -0.00365 0.00007 -0.00190 0.00177 -0.00012 -0.00377 D29 -0.00412 0.00002 0.00180 0.00138 0.00319 -0.00093 D30 3.13534 0.00001 0.00154 0.00158 0.00311 3.13845 D31 3.13918 0.00006 0.00269 0.00013 0.00283 -3.14117 D32 -0.00454 0.00005 0.00242 0.00033 0.00275 -0.00179 D33 0.00171 -0.00007 0.00335 -0.00276 0.00059 0.00229 D34 -3.13906 -0.00005 0.00265 -0.00306 -0.00042 -3.13948 D35 -3.13776 -0.00006 0.00363 -0.00296 0.00067 -3.13709 D36 0.00466 -0.00004 0.00292 -0.00326 -0.00034 0.00432 D37 -0.16344 0.00025 0.00580 0.00915 0.01496 -0.14848 D38 -2.14844 0.00014 0.01078 0.00832 0.01911 -2.12933 D39 1.83326 0.00012 0.01296 0.00786 0.02082 1.85407 D40 -2.30662 0.00037 0.01362 0.01192 0.02555 -2.28107 D41 1.99157 0.00026 0.01860 0.01109 0.02970 2.02126 D42 -0.30992 0.00023 0.02078 0.01062 0.03140 -0.27852 D43 1.93797 0.00024 0.01030 0.01208 0.02239 1.96035 D44 -0.04704 0.00013 0.01527 0.01126 0.02654 -0.02050 D45 -2.34852 0.00010 0.01746 0.01079 0.02824 -2.32028 D46 0.15403 -0.00024 -0.00142 -0.00576 -0.00716 0.14687 D47 2.13585 -0.00015 -0.00145 -0.00380 -0.00527 2.13057 D48 -1.84655 -0.00008 -0.00333 -0.00293 -0.00626 -1.85280 D49 2.27643 -0.00004 0.00184 -0.00154 0.00031 2.27675 D50 -2.02494 0.00006 0.00181 0.00041 0.00221 -2.02273 D51 0.27585 0.00012 -0.00007 0.00129 0.00122 0.27707 D52 -1.96494 -0.00002 0.00527 -0.00203 0.00328 -1.96166 D53 0.01687 0.00007 0.00523 -0.00007 0.00518 0.02204 D54 2.31766 0.00014 0.00336 0.00080 0.00419 2.32185 Item Value Threshold Converged? Maximum Force 0.001020 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.057301 0.001800 NO RMS Displacement 0.014092 0.001200 NO Predicted change in Energy=-5.153056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.703137 -2.064991 -0.056904 2 6 0 -3.285620 -2.065387 -0.112103 3 6 0 -2.584118 -0.861239 -0.104295 4 6 0 -3.291692 0.346996 -0.041140 5 6 0 -4.687479 0.347893 0.013141 6 6 0 -5.399615 -0.859151 0.004082 7 6 0 -5.343046 -3.411279 -0.068903 8 6 0 -2.649167 -3.412351 -0.169434 9 1 0 -1.496343 -0.858906 -0.148792 10 1 0 -2.747282 1.290630 -0.033184 11 1 0 -5.228303 1.292308 0.065000 12 1 0 -6.487644 -0.854995 0.044512 13 1 0 -6.073410 -3.530696 0.756844 14 1 0 -1.861188 -3.528303 0.600984 15 16 0 -3.991141 -4.566255 0.034212 16 1 0 -5.945943 -3.563834 -0.990033 17 1 0 -2.117257 -3.568040 -1.132850 18 8 0 -4.031116 -5.448328 -1.112766 19 8 0 -3.945387 -5.146396 1.356950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418591 0.000000 3 C 2.437520 1.393606 0.000000 4 C 2.794657 2.413435 1.401600 0.000000 5 C 2.413952 2.793711 2.428975 1.396842 0.000000 6 C 1.393862 2.436694 2.817583 2.429028 1.401491 7 C 1.490677 2.458921 3.757078 4.281758 3.816789 8 C 2.459032 1.490863 2.552773 3.816018 4.281062 9 H 3.427333 2.158346 1.088687 2.165425 3.415543 10 H 3.884086 3.399836 2.159217 1.089445 2.157606 11 H 3.400312 3.883233 3.414402 2.157624 1.089541 12 H 2.158435 3.426738 3.906366 3.415586 2.165299 13 H 2.165208 3.267104 4.476909 4.838515 4.185374 14 H 3.263552 2.162781 2.851891 4.180504 4.833051 15 S 2.602223 2.602596 3.965607 4.963360 4.963284 16 H 2.159127 3.177015 4.403455 4.820793 4.229859 17 H 3.178615 2.159852 2.933028 4.230678 4.822227 18 O 3.607413 3.605743 4.914489 5.939774 5.940931 19 O 3.473935 3.476496 4.727670 5.706078 5.704712 6 7 8 9 10 6 C 0.000000 7 C 2.553798 0.000000 8 C 3.756847 2.695754 0.000000 9 H 3.906264 4.617154 2.801698 0.000000 10 H 3.414355 5.370960 4.705977 2.489722 0.000000 11 H 2.159129 4.706892 5.370356 4.312882 2.482964 12 H 1.088788 2.803133 4.617331 4.995044 4.312778 13 H 2.856187 1.108851 3.549287 5.376633 5.910369 14 H 4.472262 3.547643 1.108106 2.796598 4.940592 15 S 3.965769 1.781081 1.781533 4.472353 5.987890 16 H 2.932925 1.111414 3.400745 5.274776 5.891759 17 H 4.405061 3.400334 1.111458 2.948442 5.021242 18 O 4.917386 2.638253 2.635311 5.330771 6.944587 19 O 4.724986 2.645210 2.648952 5.162136 6.693521 11 12 13 14 15 11 H 0.000000 12 H 2.489432 0.000000 13 H 4.945121 2.799711 0.000000 14 H 5.904493 5.372181 4.215105 0.000000 15 S 5.987845 4.472816 2.435246 2.436241 0.000000 16 H 5.020978 2.949836 1.751835 4.383814 2.423877 17 H 5.893762 5.277033 4.384460 1.753092 2.422790 18 O 6.946695 5.335966 3.368044 3.366307 1.447484 19 O 6.691182 5.157682 2.738447 2.744739 1.445092 16 17 18 19 16 H 0.000000 17 H 3.831351 0.000000 18 O 2.689413 2.683048 0.000000 19 O 3.466274 3.468771 2.489580 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 0.696775 0.709577 -0.059562 2 6 0 0.697363 -0.709014 -0.058744 3 6 0 1.901530 -1.408817 -0.009794 4 6 0 3.108800 -0.698455 0.038862 5 6 0 3.108729 0.698387 0.037991 6 6 0 1.901677 1.408764 -0.012662 7 6 0 -0.649460 1.347570 -0.111854 8 6 0 -0.648710 -1.348178 -0.105937 9 1 0 1.904643 -2.497499 -0.011273 10 1 0 4.052427 -1.241466 0.078848 11 1 0 4.052364 1.241498 0.078997 12 1 0 1.905099 2.497544 -0.015183 13 1 0 -0.778297 2.109883 0.683023 14 1 0 -0.773070 -2.105205 0.693652 15 16 0 -1.805168 -0.000019 0.031658 16 1 0 -0.791857 1.913522 -1.057720 17 1 0 -0.793473 -1.917820 -1.049277 18 8 0 -2.674364 -0.005978 -1.125784 19 8 0 -2.400058 0.006082 1.348609 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5262652 0.6768345 0.6011232 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 341.0008345973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000718 0.000868 0.000040 Ang= -0.13 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) = -0.101325628728 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 -0.000307099 0.000382436 -0.000364776 2 6 0.000328775 -0.000070352 -0.000035623 3 6 0.000253693 -0.000284916 -0.000310496 4 6 -0.000659027 0.000198484 0.000047553 5 6 0.000691228 0.000277977 0.000030628 6 6 -0.000419008 -0.000642145 -0.000034905 7 6 0.000328027 -0.000322546 -0.000097485 8 6 -0.000826682 -0.000269624 -0.000049767 9 1 -0.000104219 0.000152551 0.000139317 10 1 0.000088165 -0.000098901 -0.000023488 11 1 -0.000073470 -0.000129612 -0.000096284 12 1 0.000150801 0.000151894 0.000078433 13 1 0.000333549 -0.000030873 0.000109008 14 1 -0.000017965 -0.000288564 0.000250087 15 16 0.000091807 0.000160609 -0.001328823 16 1 -0.000182560 0.000154607 0.000591669 17 1 0.000310386 0.000207795 0.000663297 18 8 -0.000141755 0.000292288 0.000165304 19 8 0.000155354 0.000158892 0.000266350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001328823 RMS 0.000345294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609635 RMS 0.000190309 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -8.03D-05 DEPred=-5.15D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.4683D+00 3.3030D-01 Trust test= 1.56D+00 RLast= 1.10D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00457 0.01243 0.01678 0.01949 0.02054 Eigenvalues --- 0.02093 0.02126 0.02142 0.02180 0.02351 Eigenvalues --- 0.05151 0.06395 0.07813 0.08032 0.08499 Eigenvalues --- 0.09359 0.09825 0.09871 0.11752 0.12346 Eigenvalues --- 0.12556 0.15379 0.16000 0.16003 0.16011 Eigenvalues --- 0.16061 0.22000 0.22555 0.22617 0.24060 Eigenvalues --- 0.24508 0.29427 0.32662 0.33656 0.33758 Eigenvalues --- 0.33799 0.33956 0.34660 0.36923 0.37180 Eigenvalues --- 0.37263 0.37350 0.39884 0.40990 0.43299 Eigenvalues --- 0.45418 0.47530 0.48088 0.53714 0.58216 Eigenvalues --- 1.11626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.27819193D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.22912 -1.34966 -0.36941 0.65301 -0.16305 Iteration 1 RMS(Cart)= 0.01522048 RMS(Int)= 0.00012624 Iteration 2 RMS(Cart)= 0.00014608 RMS(Int)= 0.00002893 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68075 0.00021 -0.00126 0.00229 0.00106 2.68181 R2 2.63402 -0.00028 -0.00023 -0.00043 -0.00065 2.63337 R3 2.81697 -0.00014 0.00113 -0.00048 0.00065 2.81762 R4 2.63353 -0.00003 -0.00055 0.00064 0.00009 2.63363 R5 2.81732 -0.00003 -0.00053 0.00109 0.00058 2.81790 R6 2.64864 0.00018 0.00057 -0.00004 0.00052 2.64916 R7 2.05732 -0.00011 -0.00096 0.00041 -0.00055 2.05677 R8 2.63965 -0.00040 -0.00013 -0.00067 -0.00080 2.63885 R9 2.05875 -0.00004 -0.00009 -0.00011 -0.00020 2.05855 R10 2.64843 0.00023 0.00077 -0.00016 0.00061 2.64904 R11 2.05893 -0.00008 -0.00015 -0.00020 -0.00035 2.05858 R12 2.05751 -0.00015 -0.00046 -0.00005 -0.00051 2.05700 R13 2.09542 -0.00014 0.00183 -0.00006 0.00176 2.09719 R14 3.36576 -0.00046 -0.00345 0.00000 -0.00347 3.36228 R15 2.10027 -0.00041 -0.00193 -0.00033 -0.00226 2.09801 R16 2.09402 0.00019 0.00091 -0.00033 0.00058 2.09459 R17 3.36661 -0.00061 -0.00340 -0.00010 -0.00351 3.36310 R18 2.10035 -0.00046 -0.00030 0.00037 0.00007 2.10042 R19 2.73535 -0.00031 -0.00007 -0.00084 -0.00091 2.73444 R20 2.73083 0.00018 0.00082 -0.00020 0.00062 2.73144 A1 2.09583 0.00016 0.00083 0.00001 0.00085 2.09668 A2 2.01350 -0.00013 -0.00062 0.00028 -0.00041 2.01309 A3 2.17386 -0.00004 -0.00012 -0.00030 -0.00044 2.17342 A4 2.09732 -0.00010 0.00014 -0.00040 -0.00027 2.09705 A5 2.01344 -0.00009 -0.00075 -0.00001 -0.00081 2.01263 A6 2.17242 0.00019 0.00069 0.00041 0.00108 2.17349 A7 2.08401 -0.00009 -0.00036 -0.00033 -0.00069 2.08333 A8 2.09968 0.00020 0.00128 0.00042 0.00170 2.10138 A9 2.09949 -0.00012 -0.00091 -0.00009 -0.00101 2.09848 A10 2.10221 0.00009 0.00025 0.00036 0.00061 2.10283 A11 2.08831 -0.00018 -0.00094 -0.00029 -0.00123 2.08708 A12 2.09266 0.00008 0.00070 -0.00008 0.00062 2.09328 A13 2.10243 0.00008 -0.00023 0.00064 0.00042 2.10284 A14 2.09256 0.00009 0.00086 -0.00016 0.00070 2.09325 A15 2.08820 -0.00017 -0.00063 -0.00048 -0.00111 2.08709 A16 2.08457 -0.00015 -0.00067 -0.00028 -0.00093 2.08363 A17 2.09931 0.00023 0.00166 0.00016 0.00182 2.10113 A18 2.09930 -0.00009 -0.00099 0.00012 -0.00088 2.09842 A19 1.95413 0.00000 -0.00385 -0.00111 -0.00495 1.94919 A20 1.83315 0.00006 0.00181 -0.00003 0.00169 1.83484 A21 1.94282 -0.00006 -0.00135 0.00217 0.00077 1.94359 A22 1.96818 -0.00008 -0.00473 -0.00113 -0.00581 1.96237 A23 1.81843 -0.00004 -0.00020 -0.00008 -0.00030 1.81812 A24 1.95058 0.00012 0.00830 0.00024 0.00859 1.95917 A25 1.95129 0.00023 0.00380 0.00176 0.00562 1.95690 A26 1.83301 0.00004 0.00179 -0.00050 0.00128 1.83429 A27 1.94356 -0.00017 -0.00826 0.00046 -0.00771 1.93585 A28 1.96969 -0.00020 -0.00046 -0.00076 -0.00125 1.96844 A29 1.82108 -0.00012 -0.00092 -0.00063 -0.00161 1.81948 A30 1.94857 0.00022 0.00377 -0.00027 0.00355 1.95211 A31 1.71644 0.00018 0.00033 0.00150 0.00174 1.71817 A32 1.90533 -0.00004 0.00320 0.00107 0.00431 1.90964 A33 1.91490 -0.00014 -0.00387 -0.00160 -0.00539 1.90951 A34 1.90173 0.00022 0.00050 0.00054 0.00106 1.90279 A35 1.91857 -0.00040 0.00001 -0.00163 -0.00162 1.91695 A36 2.07320 0.00018 -0.00008 0.00035 0.00022 2.07343 D1 0.00107 -0.00003 0.00727 -0.00301 0.00427 0.00535 D2 3.13768 -0.00011 0.01583 -0.00190 0.01392 -3.13159 D3 -3.13985 0.00014 0.00396 0.00056 0.00452 -3.13533 D4 -0.00325 0.00006 0.01252 0.00167 0.01417 0.01092 D5 -0.00236 0.00010 -0.00329 0.00253 -0.00077 -0.00313 D6 3.13942 0.00009 -0.00140 0.00116 -0.00025 3.13917 D7 3.13850 -0.00008 0.00032 -0.00138 -0.00104 3.13746 D8 -0.00291 -0.00009 0.00222 -0.00275 -0.00052 -0.00343 D9 2.25073 -0.00033 -0.02466 -0.00765 -0.03234 2.21839 D10 0.10905 -0.00028 -0.01789 -0.00561 -0.02350 0.08555 D11 -2.00489 -0.00042 -0.02833 -0.00707 -0.03535 -2.04024 D12 -0.89016 -0.00015 -0.02814 -0.00391 -0.03208 -0.92224 D13 -3.03184 -0.00010 -0.02138 -0.00186 -0.02324 -3.05508 D14 1.13741 -0.00025 -0.03182 -0.00332 -0.03509 1.10231 D15 0.00030 -0.00005 -0.00591 0.00161 -0.00428 -0.00398 D16 -3.13924 -0.00008 -0.00763 0.00103 -0.00660 3.13735 D17 -3.13582 0.00004 -0.01526 0.00040 -0.01486 3.13250 D18 0.00782 0.00001 -0.01698 -0.00019 -0.01718 -0.00936 D19 -2.24608 0.00028 -0.00315 0.00342 0.00025 -2.24582 D20 -0.10428 0.00019 -0.00036 0.00318 0.00281 -0.10146 D21 2.00755 0.00040 0.00088 0.00280 0.00365 2.01120 D22 0.89028 0.00019 0.00580 0.00458 0.01038 0.90066 D23 3.03208 0.00011 0.00860 0.00434 0.01294 3.04502 D24 -1.13928 0.00031 0.00984 0.00396 0.01378 -1.12550 D25 -0.00037 0.00006 0.00065 0.00021 0.00086 0.00049 D26 3.13987 0.00003 0.00173 -0.00062 0.00112 3.14099 D27 3.13917 0.00009 0.00238 0.00080 0.00318 -3.14084 D28 -0.00377 0.00006 0.00347 -0.00003 0.00344 -0.00033 D29 -0.00093 0.00001 0.00333 -0.00068 0.00264 0.00171 D30 3.13845 0.00000 0.00353 0.00023 0.00377 -3.14097 D31 -3.14117 0.00004 0.00224 0.00015 0.00238 -3.13879 D32 -0.00179 0.00003 0.00244 0.00106 0.00351 0.00171 D33 0.00229 -0.00009 -0.00196 -0.00070 -0.00266 -0.00036 D34 -3.13948 -0.00008 -0.00385 0.00066 -0.00318 3.14052 D35 -3.13709 -0.00008 -0.00216 -0.00162 -0.00378 -3.14087 D36 0.00432 -0.00007 -0.00405 -0.00025 -0.00430 0.00002 D37 -0.14848 0.00031 0.01519 0.00637 0.02158 -0.12690 D38 -2.12933 0.00000 0.01349 0.00478 0.01828 -2.11105 D39 1.85407 -0.00010 0.01411 0.00473 0.01883 1.87290 D40 -2.28107 0.00031 0.02146 0.00842 0.02990 -2.25117 D41 2.02126 0.00000 0.01977 0.00683 0.02660 2.04786 D42 -0.27852 -0.00010 0.02038 0.00677 0.02714 -0.25138 D43 1.96035 0.00034 0.01923 0.00910 0.02837 1.98872 D44 -0.02050 0.00003 0.01754 0.00751 0.02507 0.00457 D45 -2.32028 -0.00007 0.01815 0.00746 0.02562 -2.29466 D46 0.14687 -0.00029 -0.00900 -0.00560 -0.01461 0.13226 D47 2.13057 -0.00019 -0.00514 -0.00359 -0.00875 2.12182 D48 -1.85280 -0.00009 -0.00493 -0.00398 -0.00889 -1.86169 D49 2.27675 -0.00010 -0.00332 -0.00420 -0.00757 2.26918 D50 -2.02273 0.00000 0.00054 -0.00220 -0.00171 -2.02445 D51 0.27707 0.00010 0.00075 -0.00259 -0.00185 0.27523 D52 -1.96166 -0.00024 -0.00237 -0.00569 -0.00804 -1.96970 D53 0.02204 -0.00014 0.00149 -0.00369 -0.00219 0.01986 D54 2.32185 -0.00004 0.00169 -0.00408 -0.00232 2.31953 Item Value Threshold Converged? Maximum Force 0.000610 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.059095 0.001800 NO RMS Displacement 0.015217 0.001200 NO Predicted change in Energy=-2.799002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.702684 -2.064881 -0.052910 2 6 0 -3.284382 -2.065570 -0.101997 3 6 0 -2.583104 -0.861231 -0.095098 4 6 0 -3.292293 0.346956 -0.044164 5 6 0 -4.688018 0.347770 -0.000077 6 6 0 -5.400338 -0.859567 -0.004035 7 6 0 -5.342041 -3.411859 -0.057198 8 6 0 -2.649225 -3.413224 -0.165127 9 1 0 -1.495233 -0.857151 -0.128642 10 1 0 -2.747661 1.290354 -0.038045 11 1 0 -5.230112 1.291867 0.038752 12 1 0 -6.488265 -0.854146 0.031442 13 1 0 -6.051033 -3.531846 0.788116 14 1 0 -1.863599 -3.540949 0.606269 15 16 0 -3.991234 -4.567293 0.020282 16 1 0 -5.969571 -3.558722 -0.961204 17 1 0 -2.112500 -3.554212 -1.128181 18 8 0 -4.031996 -5.433294 -1.138250 19 8 0 -3.945601 -5.165327 1.335389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419152 0.000000 3 C 2.437863 1.393655 0.000000 4 C 2.793964 2.413232 1.401877 0.000000 5 C 2.413274 2.793706 2.429275 1.396421 0.000000 6 C 1.393517 2.437480 2.818706 2.429231 1.401813 7 C 1.491022 2.459362 3.757510 4.281394 3.816520 8 C 2.459129 1.491167 2.553810 3.816690 4.281237 9 H 3.428133 2.159177 1.088396 2.164818 3.415002 10 H 3.883290 3.399175 2.158623 1.089340 2.157520 11 H 3.399167 3.883047 3.414732 2.157515 1.089354 12 H 2.159003 3.427860 3.907218 3.415055 2.164830 13 H 2.162720 3.255245 4.465287 4.832023 4.186942 14 H 3.267063 2.167258 2.861904 4.192856 4.844289 15 S 2.602611 2.602539 3.966238 4.964123 4.964249 16 H 2.159064 3.190294 4.415287 4.823183 4.222182 17 H 3.175432 2.154626 2.922478 4.217359 4.809509 18 O 3.601943 3.601987 4.908281 5.929205 5.928449 19 O 3.480419 3.480199 4.735815 5.719724 5.720917 6 7 8 9 10 6 C 0.000000 7 C 2.553512 0.000000 8 C 3.757092 2.694979 0.000000 9 H 3.907093 4.618395 2.804735 0.000000 10 H 3.414676 5.370474 4.706324 2.487682 0.000000 11 H 2.158582 4.706036 5.370328 4.312263 2.483639 12 H 1.088519 2.804208 4.617981 4.995599 4.312288 13 H 2.862164 1.109785 3.534832 5.361880 5.903255 14 H 4.480045 3.543503 1.108410 2.806878 4.953605 15 S 3.966535 1.779244 1.779675 4.474076 5.988481 16 H 2.919869 1.110220 3.417544 5.292575 5.894613 17 H 4.397123 3.405467 1.111496 2.941809 5.006161 18 O 4.906911 2.640282 2.634333 5.328749 6.933067 19 O 4.738131 2.638938 2.646131 5.167986 6.707995 11 12 13 14 15 11 H 0.000000 12 H 2.487644 0.000000 13 H 4.950118 2.816702 0.000000 14 H 5.917060 5.379301 4.191390 0.000000 15 S 5.988732 4.474679 2.429915 2.433843 0.000000 16 H 5.007486 2.927306 1.751422 4.395030 2.427828 17 H 5.879262 5.270902 4.380038 1.752268 2.423828 18 O 6.931710 5.326352 3.376817 3.365451 1.447003 19 O 6.710185 5.172205 2.720406 2.739517 1.445418 16 17 18 19 16 H 0.000000 17 H 3.860686 0.000000 18 O 2.701770 2.686171 0.000000 19 O 3.457163 3.467727 2.489611 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 0.697404 0.709562 -0.049016 2 6 0 0.697450 -0.709588 -0.046777 3 6 0 1.901798 -1.409516 -0.002947 4 6 0 3.109307 -0.698304 0.033908 5 6 0 3.109438 0.698103 0.027490 6 6 0 1.902062 1.409170 -0.013829 7 6 0 -0.649590 1.347627 -0.089367 8 6 0 -0.649416 -1.347332 -0.099837 9 1 0 1.906402 -2.497886 0.002918 10 1 0 4.052704 -1.241855 0.068786 11 1 0 4.053016 1.241750 0.055756 12 1 0 1.906940 2.497671 -0.017673 13 1 0 -0.777835 2.086661 0.728559 14 1 0 -0.784411 -2.104613 0.698207 15 16 0 -1.805464 -0.000110 0.025816 16 1 0 -0.787864 1.941974 -1.016848 17 1 0 -0.781033 -1.918610 -1.044158 18 8 0 -2.660287 -0.001736 -1.141700 19 8 0 -2.416114 0.001529 1.335906 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273901 0.6767374 0.6009400 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 341.0118959250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001129 0.000819 0.000038 Ang= -0.16 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) = -0.101397281987 A.U. after 14 cycles NFock= 13 Conv=0.89D-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 0.000064514 0.000068769 -0.000324526 2 6 0.000139435 0.000046015 -0.000154157 3 6 -0.000120984 -0.000492093 -0.000049174 4 6 -0.000428755 0.000156188 0.000110118 5 6 0.000465410 0.000207211 -0.000038740 6 6 -0.000089691 -0.000422273 0.000078865 7 6 -0.000201391 0.000529627 0.000384933 8 6 -0.000209615 0.000515174 -0.000274425 9 1 -0.000003259 0.000015754 -0.000045052 10 1 0.000062668 0.000013629 -0.000028990 11 1 -0.000061595 0.000009380 -0.000005123 12 1 0.000045916 0.000032178 0.000036242 13 1 0.000137281 -0.000040556 -0.000079835 14 1 -0.000243377 0.000081847 0.000249433 15 16 0.000086341 -0.000335326 -0.000745884 16 1 -0.000098874 -0.000168696 0.000190225 17 1 0.000417299 -0.000272430 0.000551986 18 8 -0.000245000 0.000174616 -0.000158126 19 8 0.000283675 -0.000119016 0.000302231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745884 RMS 0.000255550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358219 RMS 0.000130223 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -7.17D-05 DEPred=-2.80D-05 R= 2.56D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 2.4683D+00 3.5119D-01 Trust test= 2.56D+00 RLast= 1.17D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00350 0.01116 0.01663 0.01939 0.02033 Eigenvalues --- 0.02073 0.02108 0.02142 0.02168 0.02337 Eigenvalues --- 0.04270 0.06565 0.07615 0.08003 0.08299 Eigenvalues --- 0.08754 0.09852 0.10324 0.11720 0.12361 Eigenvalues --- 0.12806 0.15078 0.15982 0.16000 0.16013 Eigenvalues --- 0.16102 0.22002 0.22588 0.22962 0.24074 Eigenvalues --- 0.24515 0.29555 0.32654 0.33655 0.33766 Eigenvalues --- 0.33821 0.33968 0.34613 0.36677 0.37065 Eigenvalues --- 0.37236 0.37340 0.39734 0.40935 0.43336 Eigenvalues --- 0.45478 0.46910 0.48661 0.54326 0.59641 Eigenvalues --- 1.11676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.80900896D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80405 -0.96215 -0.06208 0.32860 -0.10842 Iteration 1 RMS(Cart)= 0.01127737 RMS(Int)= 0.00007201 Iteration 2 RMS(Cart)= 0.00008533 RMS(Int)= 0.00001596 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68181 -0.00006 0.00076 -0.00077 -0.00001 2.68179 R2 2.63337 -0.00018 -0.00105 0.00027 -0.00078 2.63259 R3 2.81762 -0.00009 0.00009 0.00010 0.00018 2.81781 R4 2.63363 -0.00035 -0.00012 -0.00082 -0.00094 2.63268 R5 2.81790 -0.00022 0.00028 -0.00084 -0.00055 2.81735 R6 2.64916 0.00019 0.00024 0.00048 0.00072 2.64989 R7 2.05677 0.00000 -0.00029 -0.00001 -0.00030 2.05647 R8 2.63885 -0.00031 -0.00102 -0.00007 -0.00108 2.63777 R9 2.05855 0.00004 -0.00011 0.00013 0.00003 2.05858 R10 2.64904 0.00023 0.00025 0.00067 0.00093 2.64997 R11 2.05858 0.00004 -0.00027 0.00024 -0.00003 2.05855 R12 2.05700 -0.00004 -0.00051 0.00016 -0.00034 2.05666 R13 2.09719 -0.00014 0.00061 0.00038 0.00099 2.09818 R14 3.36228 0.00019 -0.00184 0.00037 -0.00148 3.36080 R15 2.09801 -0.00008 -0.00151 0.00011 -0.00139 2.09662 R16 2.09459 -0.00001 0.00017 0.00010 0.00027 2.09487 R17 3.36310 0.00001 -0.00191 0.00023 -0.00168 3.36142 R18 2.10042 -0.00024 -0.00032 0.00007 -0.00025 2.10017 R19 2.73444 0.00003 -0.00059 -0.00004 -0.00063 2.73381 R20 2.73144 0.00033 0.00073 0.00027 0.00100 2.73245 A1 2.09668 0.00002 0.00061 -0.00015 0.00048 2.09716 A2 2.01309 0.00005 -0.00008 0.00020 0.00007 2.01315 A3 2.17342 -0.00007 -0.00053 -0.00005 -0.00055 2.17287 A4 2.09705 0.00000 -0.00031 0.00016 -0.00014 2.09692 A5 2.01263 0.00007 -0.00038 0.00028 -0.00014 2.01249 A6 2.17349 -0.00007 0.00066 -0.00044 0.00025 2.17374 A7 2.08333 0.00007 -0.00044 0.00041 -0.00004 2.08329 A8 2.10138 -0.00002 0.00112 -0.00038 0.00074 2.10212 A9 2.09848 -0.00005 -0.00068 -0.00003 -0.00070 2.09777 A10 2.10283 -0.00003 0.00036 -0.00024 0.00012 2.10295 A11 2.08708 -0.00003 -0.00082 -0.00007 -0.00089 2.08619 A12 2.09328 0.00007 0.00046 0.00031 0.00077 2.09405 A13 2.10284 -0.00005 0.00036 -0.00042 -0.00006 2.10279 A14 2.09325 0.00008 0.00047 0.00036 0.00083 2.09409 A15 2.08709 -0.00002 -0.00083 0.00006 -0.00077 2.08631 A16 2.08363 0.00000 -0.00061 0.00024 -0.00038 2.08325 A17 2.10113 0.00004 0.00112 -0.00003 0.00109 2.10222 A18 2.09842 -0.00003 -0.00051 -0.00021 -0.00071 2.09771 A19 1.94919 0.00006 -0.00211 -0.00068 -0.00277 1.94642 A20 1.83484 -0.00008 0.00080 0.00012 0.00083 1.83567 A21 1.94359 0.00013 0.00063 0.00134 0.00198 1.94557 A22 1.96237 0.00001 -0.00377 -0.00035 -0.00411 1.95826 A23 1.81812 -0.00005 -0.00035 -0.00034 -0.00068 1.81744 A24 1.95917 -0.00007 0.00477 -0.00007 0.00472 1.96389 A25 1.95690 0.00002 0.00394 -0.00058 0.00339 1.96029 A26 1.83429 0.00000 0.00061 0.00049 0.00104 1.83533 A27 1.93585 0.00012 -0.00400 0.00075 -0.00327 1.93258 A28 1.96844 -0.00007 -0.00198 -0.00033 -0.00230 1.96614 A29 1.81948 -0.00009 -0.00147 -0.00063 -0.00208 1.81739 A30 1.95211 0.00003 0.00290 0.00032 0.00324 1.95535 A31 1.71817 -0.00001 0.00123 -0.00015 0.00099 1.71916 A32 1.90964 -0.00005 0.00272 0.00042 0.00314 1.91278 A33 1.90951 0.00001 -0.00361 -0.00034 -0.00395 1.90556 A34 1.90279 0.00021 0.00168 0.00044 0.00213 1.90492 A35 1.91695 -0.00029 -0.00247 -0.00065 -0.00310 1.91385 A36 2.07343 0.00010 0.00061 0.00022 0.00083 2.07426 D1 0.00535 -0.00003 0.00042 0.00098 0.00140 0.00675 D2 -3.13159 -0.00010 0.00552 -0.00001 0.00551 -3.12608 D3 -3.13533 0.00009 0.00241 0.00045 0.00286 -3.13247 D4 0.01092 0.00002 0.00751 -0.00054 0.00697 0.01789 D5 -0.00313 0.00005 0.00167 -0.00150 0.00017 -0.00296 D6 3.13917 0.00006 0.00135 -0.00019 0.00116 3.14033 D7 3.13746 -0.00008 -0.00051 -0.00092 -0.00143 3.13603 D8 -0.00343 -0.00007 -0.00083 0.00039 -0.00044 -0.00386 D9 2.21839 -0.00016 -0.01939 -0.00402 -0.02341 2.19498 D10 0.08555 -0.00016 -0.01410 -0.00328 -0.01738 0.06817 D11 -2.04024 -0.00010 -0.02074 -0.00402 -0.02475 -2.06499 D12 -0.92224 -0.00003 -0.01731 -0.00457 -0.02188 -0.94413 D13 -3.05508 -0.00003 -0.01202 -0.00384 -0.01585 -3.07093 D14 1.10231 0.00003 -0.01865 -0.00458 -0.02322 1.07909 D15 -0.00398 0.00000 -0.00175 0.00033 -0.00142 -0.00539 D16 3.13735 0.00001 -0.00305 0.00033 -0.00272 3.13463 D17 3.13250 0.00007 -0.00734 0.00142 -0.00593 3.12658 D18 -0.00936 0.00009 -0.00864 0.00142 -0.00723 -0.01658 D19 -2.24582 0.00020 0.00285 0.00449 0.00733 -2.23849 D20 -0.10146 0.00013 0.00311 0.00406 0.00718 -0.09429 D21 2.01120 0.00023 0.00478 0.00515 0.00992 2.02112 D22 0.90066 0.00013 0.00820 0.00344 0.01165 0.91231 D23 3.04502 0.00005 0.00846 0.00302 0.01149 3.05651 D24 -1.12550 0.00015 0.01012 0.00411 0.01423 -1.11127 D25 0.00049 0.00002 0.00099 -0.00111 -0.00012 0.00036 D26 3.14099 0.00002 0.00112 -0.00042 0.00070 -3.14149 D27 -3.14084 0.00000 0.00229 -0.00111 0.00118 -3.13966 D28 -0.00033 0.00001 0.00242 -0.00042 0.00200 0.00167 D29 0.00171 0.00001 0.00112 0.00059 0.00171 0.00342 D30 -3.14097 -0.00001 0.00219 -0.00040 0.00179 -3.13917 D31 -3.13879 0.00000 0.00099 -0.00011 0.00088 -3.13791 D32 0.00171 -0.00002 0.00206 -0.00109 0.00097 0.00268 D33 -0.00036 -0.00004 -0.00245 0.00073 -0.00172 -0.00208 D34 3.14052 -0.00005 -0.00213 -0.00058 -0.00270 3.13782 D35 -3.14087 -0.00002 -0.00351 0.00171 -0.00180 3.14051 D36 0.00002 -0.00003 -0.00319 0.00040 -0.00279 -0.00277 D37 -0.12690 0.00021 0.01371 0.00501 0.01872 -0.10818 D38 -2.11105 0.00000 0.01045 0.00446 0.01491 -2.09614 D39 1.87290 -0.00011 0.01035 0.00411 0.01445 1.88735 D40 -2.25117 0.00018 0.01794 0.00596 0.02391 -2.22727 D41 2.04786 -0.00003 0.01468 0.00541 0.02010 2.06795 D42 -0.25138 -0.00014 0.01458 0.00506 0.01964 -0.23174 D43 1.98872 0.00029 0.01769 0.00668 0.02436 2.01309 D44 0.00457 0.00007 0.01443 0.00613 0.02055 0.02512 D45 -2.29466 -0.00003 0.01433 0.00577 0.02010 -2.27457 D46 0.13226 -0.00020 -0.01000 -0.00525 -0.01525 0.11701 D47 2.12182 -0.00019 -0.00595 -0.00472 -0.01066 2.11116 D48 -1.86169 -0.00011 -0.00573 -0.00459 -0.01031 -1.87201 D49 2.26918 -0.00021 -0.00590 -0.00583 -0.01173 2.25745 D50 -2.02445 -0.00020 -0.00185 -0.00530 -0.00714 -2.03159 D51 0.27523 -0.00013 -0.00163 -0.00517 -0.00679 0.26843 D52 -1.96970 -0.00036 -0.00708 -0.00663 -0.01373 -1.98343 D53 0.01986 -0.00035 -0.00303 -0.00610 -0.00913 0.01072 D54 2.31953 -0.00027 -0.00281 -0.00597 -0.00879 2.31075 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.041523 0.001800 NO RMS Displacement 0.011276 0.001200 NO Predicted change in Energy=-2.197419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.702390 -2.064751 -0.051055 2 6 0 -3.283983 -2.065611 -0.096763 3 6 0 -2.583104 -0.861608 -0.091595 4 6 0 -3.292831 0.346976 -0.047481 5 6 0 -4.688137 0.347911 -0.008595 6 6 0 -5.400548 -0.859949 -0.008938 7 6 0 -5.341781 -3.411826 -0.049199 8 6 0 -2.649202 -3.413109 -0.160082 9 1 0 -1.495247 -0.856745 -0.119985 10 1 0 -2.747527 1.290014 -0.043429 11 1 0 -5.231206 1.291691 0.023260 12 1 0 -6.488338 -0.853760 0.025022 13 1 0 -6.034451 -3.532735 0.810089 14 1 0 -1.869881 -3.548214 0.616642 15 16 0 -3.991611 -4.567969 0.008210 16 1 0 -5.987335 -3.556211 -0.939910 17 1 0 -2.102726 -3.545846 -1.118659 18 8 0 -4.033080 -5.420691 -1.159692 19 8 0 -3.945512 -5.179889 1.317482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419144 0.000000 3 C 2.437328 1.393155 0.000000 4 C 2.793438 2.413106 1.402260 0.000000 5 C 2.413077 2.793655 2.429194 1.395848 0.000000 6 C 1.393107 2.437454 2.818656 2.429120 1.402303 7 C 1.491119 2.459490 3.757087 4.280980 3.816349 8 C 2.458768 1.490875 2.553276 3.816435 4.280827 9 H 3.427797 2.159044 1.088238 2.164604 3.414403 10 H 3.882782 3.398654 2.158433 1.089355 2.157484 11 H 3.398658 3.882984 3.415016 2.157496 1.089340 12 H 2.159143 3.428018 3.906982 3.414423 2.164686 13 H 2.161234 3.246523 4.456428 4.827428 4.188343 14 H 3.266434 2.169503 2.868473 4.199804 4.849049 15 S 2.602849 2.602605 3.966228 4.964683 4.965008 16 H 2.160000 3.200141 4.423722 4.826142 4.218700 17 H 3.176740 2.151914 2.913891 4.209256 4.803950 18 O 3.597136 3.598267 4.901887 5.920385 5.918690 19 O 3.485662 3.483739 4.742278 5.730214 5.732935 6 7 8 9 10 6 C 0.000000 7 C 2.552871 0.000000 8 C 3.756511 2.694862 0.000000 9 H 3.906880 4.618362 2.805034 0.000000 10 H 3.414974 5.370054 4.705597 2.486492 0.000000 11 H 2.158534 4.705375 5.369871 4.312040 2.484575 12 H 1.088338 2.804248 4.617738 4.995197 4.312090 13 H 2.866431 1.110309 3.523557 5.350731 5.898412 14 H 4.481487 3.537801 1.108555 2.815488 4.961291 15 S 3.966713 1.778461 1.778788 4.474533 5.988854 16 H 2.912191 1.109483 3.430998 5.304549 5.897960 17 H 4.395584 3.413676 1.111362 2.932174 4.995741 18 O 4.898425 2.642240 2.635284 5.324583 6.923312 19 O 4.747463 2.635039 2.642939 5.172976 6.719143 11 12 13 14 15 11 H 0.000000 12 H 2.486633 0.000000 13 H 4.953725 2.828295 0.000000 14 H 5.922440 5.379614 4.169089 0.000000 15 S 5.989361 4.475409 2.426503 2.431425 0.000000 16 H 5.000158 2.912961 1.750790 4.401857 2.430124 17 H 5.873086 5.271521 4.379350 1.750855 2.425378 18 O 6.920329 5.318712 3.383770 3.367635 1.446668 19 O 6.723791 5.181873 2.708178 2.731626 1.445948 16 17 18 19 16 H 0.000000 17 H 3.888734 0.000000 18 O 2.709927 2.691281 0.000000 19 O 3.449810 3.464209 2.490391 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 0.697746 0.709407 -0.042017 2 6 0 0.697509 -0.709734 -0.039015 3 6 0 1.901551 -1.409472 0.000095 4 6 0 3.109607 -0.698098 0.029742 5 6 0 3.109979 0.697721 0.020717 6 6 0 1.902039 1.409149 -0.013999 7 6 0 -0.649410 1.347870 -0.073172 8 6 0 -0.649313 -1.346929 -0.091570 9 1 0 1.906836 -2.497660 0.009104 10 1 0 4.052675 -1.242511 0.060254 11 1 0 4.053371 1.241994 0.041659 12 1 0 1.907759 2.497466 -0.017349 13 1 0 -0.777501 2.069571 0.760811 14 1 0 -0.790663 -2.099192 0.710313 15 16 0 -1.805751 -0.000062 0.021055 16 1 0 -0.786580 1.962405 -0.986673 17 1 0 -0.774068 -1.926045 -1.031881 18 8 0 -2.648849 0.000907 -1.154545 19 8 0 -2.428407 -0.001473 1.326069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5280580 0.6767193 0.6008917 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 341.0262484814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000667 0.000628 0.000020 Ang= -0.10 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) = -0.101435876484 A.U. after 15 cycles NFock= 14 Conv=0.39D-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 -0.000161479 -0.000168288 -0.000237579 2 6 0.000119250 -0.000027838 -0.000167362 3 6 -0.000074920 -0.000138415 0.000099131 4 6 -0.000075365 0.000111964 0.000041423 5 6 0.000071455 0.000058358 -0.000024491 6 6 0.000057949 -0.000030505 0.000150662 7 6 -0.000412962 0.000730023 0.000579720 8 6 0.000240689 0.000515326 -0.000592477 9 1 0.000080032 -0.000023359 -0.000122715 10 1 0.000021313 0.000045491 -0.000011636 11 1 -0.000024527 0.000041497 0.000029563 12 1 -0.000030375 -0.000027631 -0.000022334 13 1 -0.000003360 -0.000012419 -0.000148228 14 1 -0.000302358 0.000343970 0.000338041 15 16 0.000099742 -0.000485148 0.000003485 16 1 -0.000028617 -0.000245056 -0.000068885 17 1 0.000409729 -0.000537109 0.000396438 18 8 -0.000278195 0.000178020 -0.000277441 19 8 0.000292001 -0.000328882 0.000034686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730023 RMS 0.000252701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512457 RMS 0.000127650 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -3.86D-05 DEPred=-2.20D-05 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 9.16D-02 DXNew= 2.4683D+00 2.7472D-01 Trust test= 1.76D+00 RLast= 9.16D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00248 0.00999 0.01646 0.01923 0.01978 Eigenvalues --- 0.02063 0.02103 0.02143 0.02163 0.02373 Eigenvalues --- 0.03195 0.06730 0.07713 0.08025 0.08335 Eigenvalues --- 0.09046 0.09871 0.11146 0.11737 0.12368 Eigenvalues --- 0.12567 0.14772 0.15997 0.16000 0.16015 Eigenvalues --- 0.16268 0.22002 0.22586 0.22983 0.24109 Eigenvalues --- 0.24525 0.30058 0.32614 0.33655 0.33751 Eigenvalues --- 0.33824 0.34098 0.34902 0.36668 0.37146 Eigenvalues --- 0.37255 0.37459 0.39682 0.40921 0.43246 Eigenvalues --- 0.45589 0.47119 0.48372 0.54549 0.61629 Eigenvalues --- 1.11698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.40601389D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.35862 -1.59284 -0.02523 0.39037 -0.13092 Iteration 1 RMS(Cart)= 0.01358687 RMS(Int)= 0.00009774 Iteration 2 RMS(Cart)= 0.00012202 RMS(Int)= 0.00001782 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68179 0.00019 0.00024 0.00070 0.00094 2.68273 R2 2.63259 0.00002 -0.00033 -0.00058 -0.00092 2.63167 R3 2.81781 -0.00005 0.00012 -0.00037 -0.00024 2.81757 R4 2.63268 -0.00003 -0.00111 0.00043 -0.00068 2.63200 R5 2.81735 -0.00002 -0.00083 0.00048 -0.00035 2.81700 R6 2.64989 0.00014 0.00115 -0.00015 0.00101 2.65089 R7 2.05647 0.00008 -0.00012 0.00012 0.00001 2.05648 R8 2.63777 -0.00002 -0.00099 -0.00017 -0.00114 2.63663 R9 2.05858 0.00005 0.00018 -0.00010 0.00008 2.05866 R10 2.64997 0.00011 0.00143 -0.00043 0.00101 2.65097 R11 2.05855 0.00005 0.00017 -0.00017 0.00000 2.05856 R12 2.05666 0.00003 -0.00019 -0.00006 -0.00026 2.05641 R13 2.09818 -0.00011 0.00058 0.00021 0.00079 2.09897 R14 3.36080 0.00051 -0.00065 0.00018 -0.00048 3.36032 R15 2.09662 0.00010 -0.00107 -0.00005 -0.00112 2.09550 R16 2.09487 -0.00002 0.00014 0.00040 0.00054 2.09541 R17 3.36142 0.00035 -0.00093 0.00004 -0.00089 3.36053 R18 2.10017 -0.00008 -0.00047 -0.00004 -0.00051 2.09966 R19 2.73381 0.00013 -0.00070 0.00001 -0.00069 2.73311 R20 2.73245 0.00018 0.00107 -0.00002 0.00105 2.73350 A1 2.09716 -0.00007 0.00032 -0.00012 0.00020 2.09736 A2 2.01315 0.00008 0.00018 0.00009 0.00023 2.01339 A3 2.17287 -0.00001 -0.00050 0.00003 -0.00044 2.17243 A4 2.09692 -0.00001 -0.00015 -0.00012 -0.00026 2.09666 A5 2.01249 0.00009 0.00009 0.00004 0.00010 2.01259 A6 2.17374 -0.00008 0.00001 0.00008 0.00014 2.17388 A7 2.08329 0.00006 0.00023 -0.00014 0.00009 2.08338 A8 2.10212 -0.00006 0.00037 0.00034 0.00072 2.10284 A9 2.09777 0.00000 -0.00061 -0.00021 -0.00081 2.09696 A10 2.10295 -0.00003 0.00002 -0.00001 0.00001 2.10296 A11 2.08619 0.00002 -0.00083 -0.00009 -0.00092 2.08528 A12 2.09405 0.00001 0.00081 0.00010 0.00091 2.09495 A13 2.10279 -0.00001 -0.00020 0.00024 0.00004 2.10283 A14 2.09409 0.00001 0.00089 0.00003 0.00093 2.09501 A15 2.08631 0.00000 -0.00069 -0.00027 -0.00097 2.08534 A16 2.08325 0.00007 -0.00023 0.00016 -0.00008 2.08317 A17 2.10222 -0.00006 0.00091 -0.00007 0.00085 2.10307 A18 2.09771 -0.00001 -0.00068 -0.00009 -0.00076 2.09695 A19 1.94642 0.00006 -0.00164 -0.00036 -0.00198 1.94443 A20 1.83567 -0.00008 0.00045 0.00027 0.00066 1.83633 A21 1.94557 0.00014 0.00249 0.00025 0.00278 1.94835 A22 1.95826 0.00006 -0.00351 0.00009 -0.00341 1.95485 A23 1.81744 -0.00003 -0.00087 -0.00018 -0.00107 1.81638 A24 1.96389 -0.00014 0.00306 -0.00007 0.00300 1.96689 A25 1.96029 -0.00012 0.00262 -0.00119 0.00145 1.96174 A26 1.83533 -0.00005 0.00090 0.00010 0.00092 1.83625 A27 1.93258 0.00028 -0.00126 0.00153 0.00028 1.93286 A28 1.96614 0.00004 -0.00308 -0.00022 -0.00326 1.96288 A29 1.81739 -0.00004 -0.00241 -0.00014 -0.00255 1.81484 A30 1.95535 -0.00010 0.00332 -0.00006 0.00328 1.95863 A31 1.71916 -0.00003 0.00090 0.00041 0.00121 1.72037 A32 1.91278 -0.00009 0.00269 -0.00039 0.00232 1.91510 A33 1.90556 0.00011 -0.00348 0.00033 -0.00313 1.90243 A34 1.90492 0.00010 0.00283 -0.00003 0.00282 1.90774 A35 1.91385 -0.00011 -0.00414 0.00014 -0.00398 1.90987 A36 2.07426 0.00001 0.00115 -0.00033 0.00082 2.07507 D1 0.00675 -0.00002 -0.00037 -0.00067 -0.00104 0.00570 D2 -3.12608 -0.00006 0.00137 -0.00057 0.00080 -3.12528 D3 -3.13247 0.00003 0.00206 -0.00099 0.00107 -3.13140 D4 0.01789 0.00000 0.00380 -0.00089 0.00292 0.02080 D5 -0.00296 0.00002 0.00104 0.00059 0.00163 -0.00133 D6 3.14033 0.00002 0.00225 -0.00135 0.00090 3.14123 D7 3.13603 -0.00005 -0.00162 0.00093 -0.00069 3.13534 D8 -0.00386 -0.00005 -0.00041 -0.00100 -0.00142 -0.00528 D9 2.19498 -0.00001 -0.01974 -0.00343 -0.02318 2.17180 D10 0.06817 -0.00006 -0.01484 -0.00350 -0.01834 0.04983 D11 -2.06499 0.00008 -0.02028 -0.00373 -0.02401 -2.08900 D12 -0.94413 0.00005 -0.01719 -0.00376 -0.02096 -0.96509 D13 -3.07093 0.00000 -0.01229 -0.00384 -0.01612 -3.08705 D14 1.07909 0.00014 -0.01773 -0.00406 -0.02179 1.05731 D15 -0.00539 0.00002 0.00011 -0.00007 0.00003 -0.00537 D16 3.13463 0.00005 -0.00104 0.00135 0.00030 3.13493 D17 3.12658 0.00005 -0.00181 -0.00019 -0.00200 3.12458 D18 -0.01658 0.00009 -0.00295 0.00123 -0.00172 -0.01830 D19 -2.23849 0.00012 0.01090 0.00570 0.01662 -2.22187 D20 -0.09429 0.00007 0.00926 0.00480 0.01407 -0.08022 D21 2.02112 0.00007 0.01310 0.00563 0.01872 2.03984 D22 0.91231 0.00008 0.01273 0.00581 0.01855 0.93086 D23 3.05651 0.00003 0.01109 0.00491 0.01600 3.07251 D24 -1.11127 0.00003 0.01492 0.00574 0.02066 -1.09061 D25 0.00036 0.00000 -0.00053 0.00091 0.00038 0.00075 D26 -3.14149 0.00001 0.00043 0.00029 0.00072 -3.14077 D27 -3.13966 -0.00004 0.00062 -0.00051 0.00011 -3.13956 D28 0.00167 -0.00003 0.00158 -0.00113 0.00045 0.00212 D29 0.00342 -0.00001 0.00122 -0.00100 0.00021 0.00364 D30 -3.13917 -0.00002 0.00090 0.00000 0.00090 -3.13828 D31 -3.13791 -0.00002 0.00026 -0.00038 -0.00013 -3.13803 D32 0.00268 -0.00002 -0.00006 0.00062 0.00056 0.00324 D33 -0.00208 0.00000 -0.00147 0.00025 -0.00122 -0.00330 D34 3.13782 0.00000 -0.00267 0.00218 -0.00050 3.13732 D35 3.14051 0.00001 -0.00115 -0.00075 -0.00190 3.13861 D36 -0.00277 0.00001 -0.00236 0.00118 -0.00118 -0.00395 D37 -0.10818 0.00010 0.01765 0.00552 0.02316 -0.08502 D38 -2.09614 0.00002 0.01323 0.00549 0.01872 -2.07742 D39 1.88735 0.00000 0.01235 0.00596 0.01830 1.90565 D40 -2.22727 0.00003 0.02135 0.00573 0.02708 -2.20019 D41 2.06795 -0.00004 0.01693 0.00570 0.02264 2.09060 D42 -0.23174 -0.00007 0.01604 0.00618 0.02222 -0.20952 D43 2.01309 0.00013 0.02279 0.00596 0.02873 2.04182 D44 0.02512 0.00006 0.01837 0.00593 0.02429 0.04942 D45 -2.27457 0.00003 0.01749 0.00640 0.02387 -2.25069 D46 0.11701 -0.00010 -0.01573 -0.00597 -0.02171 0.09530 D47 2.11116 -0.00018 -0.01145 -0.00623 -0.01769 2.09347 D48 -1.87201 -0.00017 -0.01094 -0.00657 -0.01751 -1.88952 D49 2.25745 -0.00026 -0.01372 -0.00750 -0.02123 2.23622 D50 -2.03159 -0.00034 -0.00944 -0.00776 -0.01720 -2.04879 D51 0.26843 -0.00034 -0.00893 -0.00810 -0.01703 0.25141 D52 -1.98343 -0.00035 -0.01658 -0.00786 -0.02445 -2.00787 D53 0.01072 -0.00043 -0.01230 -0.00812 -0.02042 -0.00970 D54 2.31075 -0.00043 -0.01179 -0.00847 -0.02025 2.29050 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.051944 0.001800 NO RMS Displacement 0.013586 0.001200 NO Predicted change in Energy=-1.982079D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.702470 -2.064557 -0.048759 2 6 0 -3.283506 -2.065536 -0.092557 3 6 0 -2.583183 -0.861617 -0.091559 4 6 0 -3.293500 0.347443 -0.053505 5 6 0 -4.688240 0.348238 -0.016038 6 6 0 -5.400702 -0.860201 -0.011473 7 6 0 -5.342016 -3.411394 -0.040572 8 6 0 -2.648591 -3.412956 -0.151750 9 1 0 -1.495298 -0.855748 -0.118764 10 1 0 -2.747540 1.290160 -0.053444 11 1 0 -5.232446 1.291538 0.010255 12 1 0 -6.488372 -0.853235 0.021842 13 1 0 -6.017521 -3.534133 0.832549 14 1 0 -1.881688 -3.553690 0.636656 15 16 0 -3.992350 -4.568663 -0.006636 16 1 0 -6.005928 -3.554012 -0.917224 17 1 0 -2.084823 -3.541024 -1.100586 18 8 0 -4.034961 -5.403102 -1.187180 19 8 0 -3.945755 -5.199836 1.294064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419641 0.000000 3 C 2.437268 1.392793 0.000000 4 C 2.793378 2.413316 1.402792 0.000000 5 C 2.413058 2.793821 2.429140 1.395243 0.000000 6 C 1.392620 2.437607 2.818658 2.429088 1.402835 7 C 1.490992 2.459980 3.757009 4.280822 3.816131 8 C 2.459107 1.490692 2.552887 3.816564 4.280790 9 H 3.428130 2.159158 1.088241 2.164592 3.413944 10 H 3.882769 3.398453 2.158382 1.089398 2.157529 11 H 3.398194 3.883153 3.415412 2.157520 1.089342 12 H 2.159104 3.428401 3.906845 3.413871 2.164589 13 H 2.160027 3.238432 4.448707 4.824108 4.190453 14 H 3.262534 2.170587 2.875699 4.205755 4.850545 15 S 2.603189 2.602977 3.966756 4.965751 4.965910 16 H 2.161414 3.210486 4.432369 4.829557 4.216158 17 H 3.184082 2.151750 2.906152 4.204457 4.804206 18 O 3.589911 3.591968 4.892150 5.907940 5.905613 19 O 3.493676 3.490721 4.753599 5.745754 5.748807 6 7 8 9 10 6 C 0.000000 7 C 2.552034 0.000000 8 C 3.756375 2.695719 0.000000 9 H 3.906880 4.618948 2.805439 0.000000 10 H 3.415418 5.369924 4.705184 2.485417 0.000000 11 H 2.158416 4.704482 5.369806 4.312048 2.485723 12 H 1.088203 2.803963 4.618033 4.995054 4.312034 13 H 2.871020 1.110726 3.511868 5.341278 5.895046 14 H 4.478662 3.528846 1.108842 2.828224 4.968785 15 S 3.966884 1.778207 1.778315 4.475889 5.989787 16 H 2.905736 1.108891 3.446383 5.316385 5.901628 17 H 4.400913 3.427790 1.111092 2.919285 4.987589 18 O 4.887279 2.643862 2.637199 5.316939 6.909600 19 O 4.759594 2.632361 2.639310 5.183814 6.735841 11 12 13 14 15 11 H 0.000000 12 H 2.485464 0.000000 13 H 4.957783 2.840099 0.000000 14 H 5.924203 5.375127 4.140515 0.000000 15 S 5.989998 4.476086 2.424005 2.428763 0.000000 16 H 4.993780 2.899792 1.749925 4.407255 2.431704 17 H 5.873258 5.279707 4.382143 1.749124 2.427226 18 O 6.905507 5.308696 3.391592 3.373913 1.446301 19 O 6.741044 5.193881 2.698106 2.720727 1.446504 16 17 18 19 16 H 0.000000 17 H 3.925412 0.000000 18 O 2.716012 2.697753 0.000000 19 O 3.441344 3.456744 2.491154 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 0.698027 0.709510 -0.034169 2 6 0 0.697684 -0.710126 -0.030485 3 6 0 1.901746 -1.409464 0.001702 4 6 0 3.110358 -0.697709 0.023772 5 6 0 3.110563 0.697504 0.014570 6 6 0 1.901943 1.409158 -0.012492 7 6 0 -0.648994 1.348345 -0.056064 8 6 0 -0.649167 -1.347292 -0.077097 9 1 0 1.908062 -2.497647 0.010939 10 1 0 4.053191 -1.242923 0.048175 11 1 0 4.053538 1.242724 0.028729 12 1 0 1.908422 2.497337 -0.015532 13 1 0 -0.777541 2.052617 0.793164 14 1 0 -0.794801 -2.087462 0.735597 15 16 0 -1.806122 0.000031 0.015532 16 1 0 -0.786110 1.982498 -0.955335 17 1 0 -0.770962 -1.942540 -1.007350 18 8 0 -2.632927 0.002745 -1.171132 19 8 0 -2.445675 -0.003328 1.312966 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5279705 0.6766150 0.6007400 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 341.0198628650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000375 0.000851 0.000004 Ang= -0.11 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) = -0.101482233717 A.U. after 12 cycles NFock= 11 Conv=0.95D-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 0.000037278 -0.000331149 -0.000076311 2 6 -0.000083364 -0.000045515 -0.000192907 3 6 -0.000123573 0.000102782 0.000111303 4 6 0.000288440 -0.000045893 0.000030845 5 6 -0.000287561 -0.000077967 -0.000038044 6 6 0.000167982 0.000336877 0.000058354 7 6 -0.000433445 0.000633759 0.000704598 8 6 0.000504326 0.000431411 -0.000810304 9 1 0.000071045 -0.000071647 -0.000118424 10 1 -0.000034494 0.000055143 0.000000309 11 1 0.000025800 0.000074254 0.000067379 12 1 -0.000092323 -0.000073578 -0.000024781 13 1 -0.000101641 0.000024653 -0.000176272 14 1 -0.000319970 0.000560828 0.000401153 15 16 0.000085242 -0.000457398 0.000784673 16 1 0.000035109 -0.000209354 -0.000298686 17 1 0.000284666 -0.000605292 0.000223967 18 8 -0.000260960 0.000189592 -0.000385625 19 8 0.000237444 -0.000491505 -0.000261230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810304 RMS 0.000309569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000589643 RMS 0.000152748 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -4.64D-05 DEPred=-1.98D-05 R= 2.34D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 2.4683D+00 3.4377D-01 Trust test= 2.34D+00 RLast= 1.15D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00159 0.00820 0.01542 0.01824 0.01957 Eigenvalues --- 0.02063 0.02104 0.02145 0.02158 0.02246 Eigenvalues --- 0.02961 0.06705 0.07796 0.08036 0.08400 Eigenvalues --- 0.09341 0.09883 0.11575 0.11794 0.12381 Eigenvalues --- 0.12848 0.14977 0.16000 0.16006 0.16016 Eigenvalues --- 0.16455 0.22000 0.22584 0.22761 0.24101 Eigenvalues --- 0.24530 0.30623 0.32623 0.33656 0.33753 Eigenvalues --- 0.33818 0.34120 0.34772 0.36753 0.37168 Eigenvalues --- 0.37269 0.37580 0.39944 0.41098 0.43374 Eigenvalues --- 0.45558 0.48206 0.48482 0.54581 0.60872 Eigenvalues --- 1.11728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.56645387D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.03542 -4.24976 0.45981 1.17667 -0.42215 Iteration 1 RMS(Cart)= 0.02698620 RMS(Int)= 0.00037985 Iteration 2 RMS(Cart)= 0.00047221 RMS(Int)= 0.00006353 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68273 0.00005 0.00131 -0.00042 0.00090 2.68363 R2 2.63167 0.00023 -0.00167 0.00121 -0.00047 2.63120 R3 2.81757 0.00002 -0.00124 0.00029 -0.00090 2.81666 R4 2.63200 0.00004 -0.00099 -0.00005 -0.00106 2.63094 R5 2.81700 0.00000 -0.00069 -0.00028 -0.00098 2.81602 R6 2.65089 -0.00003 0.00127 -0.00021 0.00107 2.65196 R7 2.05648 0.00007 0.00060 -0.00036 0.00024 2.05672 R8 2.63663 0.00019 -0.00151 0.00034 -0.00114 2.63549 R9 2.05866 0.00003 0.00020 -0.00013 0.00007 2.05873 R10 2.65097 -0.00004 0.00091 0.00025 0.00118 2.65215 R11 2.05856 0.00005 0.00016 -0.00001 0.00015 2.05871 R12 2.05641 0.00009 -0.00002 0.00018 0.00016 2.05656 R13 2.09897 -0.00008 0.00102 -0.00024 0.00078 2.09975 R14 3.36032 0.00059 0.00187 -0.00026 0.00160 3.36192 R15 2.09550 0.00024 -0.00048 -0.00005 -0.00053 2.09497 R16 2.09541 -0.00001 0.00081 0.00059 0.00139 2.09680 R17 3.36053 0.00050 0.00096 -0.00028 0.00063 3.36116 R18 2.09966 0.00002 -0.00039 -0.00076 -0.00116 2.09850 R19 2.73311 0.00021 -0.00052 0.00001 -0.00050 2.73261 R20 2.73350 -0.00001 0.00138 -0.00042 0.00096 2.73445 A1 2.09736 -0.00011 -0.00056 0.00014 -0.00042 2.09694 A2 2.01339 0.00009 0.00101 -0.00030 0.00059 2.01397 A3 2.17243 0.00002 -0.00046 0.00017 -0.00018 2.17225 A4 2.09666 0.00003 -0.00025 0.00003 -0.00020 2.09646 A5 2.01259 0.00011 0.00085 0.00026 0.00095 2.01354 A6 2.17388 -0.00014 -0.00059 -0.00028 -0.00072 2.17316 A7 2.08338 0.00008 0.00063 0.00008 0.00067 2.08404 A8 2.10284 -0.00011 0.00018 -0.00005 0.00015 2.10299 A9 2.09696 0.00004 -0.00081 -0.00003 -0.00082 2.09615 A10 2.10296 -0.00004 -0.00056 0.00025 -0.00030 2.10265 A11 2.08528 0.00008 -0.00070 0.00000 -0.00070 2.08457 A12 2.09495 -0.00004 0.00127 -0.00026 0.00101 2.09596 A13 2.10283 -0.00004 -0.00010 -0.00017 -0.00026 2.10257 A14 2.09501 -0.00004 0.00118 -0.00019 0.00098 2.09600 A15 2.08534 0.00008 -0.00108 0.00036 -0.00073 2.08462 A16 2.08317 0.00009 0.00088 -0.00033 0.00052 2.08369 A17 2.10307 -0.00012 -0.00010 0.00035 0.00026 2.10332 A18 2.09695 0.00003 -0.00077 -0.00002 -0.00078 2.09617 A19 1.94443 0.00007 -0.00228 0.00111 -0.00111 1.94332 A20 1.83633 -0.00005 0.00034 0.00048 0.00065 1.83698 A21 1.94835 0.00005 0.00657 -0.00230 0.00439 1.95274 A22 1.95485 0.00008 -0.00226 0.00047 -0.00174 1.95311 A23 1.81638 0.00000 -0.00182 0.00019 -0.00169 1.81468 A24 1.96689 -0.00016 -0.00055 0.00003 -0.00048 1.96641 A25 1.96174 -0.00026 -0.00259 -0.00154 -0.00407 1.95767 A26 1.83625 -0.00003 0.00098 0.00049 0.00114 1.83739 A27 1.93286 0.00030 0.00736 -0.00015 0.00730 1.94016 A28 1.96288 0.00014 -0.00402 -0.00017 -0.00409 1.95879 A29 1.81484 0.00004 -0.00347 0.00061 -0.00290 1.81193 A30 1.95863 -0.00018 0.00207 0.00072 0.00280 1.96143 A31 1.72037 -0.00012 0.00137 -0.00007 0.00100 1.72138 A32 1.91510 -0.00012 0.00117 -0.00107 0.00019 1.91530 A33 1.90243 0.00022 -0.00179 0.00106 -0.00063 1.90180 A34 1.90774 -0.00002 0.00318 -0.00019 0.00308 1.91082 A35 1.90987 0.00011 -0.00462 0.00065 -0.00386 1.90600 A36 2.07507 -0.00009 0.00071 -0.00032 0.00032 2.07539 D1 0.00570 0.00000 -0.00405 0.00103 -0.00301 0.00269 D2 -3.12528 0.00000 -0.00706 0.00046 -0.00660 -3.13188 D3 -3.13140 -0.00002 -0.00060 -0.00111 -0.00169 -3.13309 D4 0.02080 -0.00002 -0.00361 -0.00168 -0.00528 0.01552 D5 -0.00133 -0.00004 0.00240 -0.00216 0.00025 -0.00108 D6 3.14123 -0.00002 -0.00098 0.00184 0.00086 -3.14109 D7 3.13534 -0.00001 -0.00137 0.00019 -0.00119 3.13415 D8 -0.00528 0.00001 -0.00475 0.00418 -0.00058 -0.00587 D9 2.17180 0.00014 -0.02889 -0.00200 -0.03093 2.14086 D10 0.04983 0.00002 -0.02510 -0.00349 -0.02861 0.02122 D11 -2.08900 0.00022 -0.02847 -0.00251 -0.03099 -2.11998 D12 -0.96509 0.00011 -0.02528 -0.00425 -0.02955 -0.99464 D13 -3.08705 0.00000 -0.02148 -0.00573 -0.02723 -3.11428 D14 1.05731 0.00019 -0.02486 -0.00476 -0.02960 1.02770 D15 -0.00537 0.00003 0.00259 0.00120 0.00379 -0.00158 D16 3.13493 0.00006 0.00673 -0.00313 0.00360 3.13854 D17 3.12458 0.00003 0.00589 0.00183 0.00773 3.13232 D18 -0.01830 0.00006 0.01003 -0.00249 0.00755 -0.01075 D19 -2.22187 0.00002 0.03620 0.00673 0.04299 -2.17889 D20 -0.08022 0.00001 0.03036 0.00594 0.03633 -0.04389 D21 2.03984 -0.00007 0.03744 0.00702 0.04447 2.08431 D22 0.93086 0.00001 0.03305 0.00612 0.03921 0.97007 D23 3.07251 0.00001 0.02721 0.00533 0.03255 3.10507 D24 -1.09061 -0.00007 0.03429 0.00641 0.04070 -1.04991 D25 0.00075 -0.00003 0.00044 -0.00230 -0.00186 -0.00111 D26 -3.14077 -0.00001 0.00043 -0.00193 -0.00151 3.14091 D27 -3.13956 -0.00005 -0.00370 0.00201 -0.00168 -3.14124 D28 0.00212 -0.00004 -0.00371 0.00238 -0.00133 0.00079 D29 0.00364 -0.00001 -0.00207 0.00118 -0.00090 0.00274 D30 -3.13828 -0.00001 -0.00098 -0.00037 -0.00136 -3.13964 D31 -3.13803 -0.00002 -0.00206 0.00080 -0.00126 -3.13929 D32 0.00324 -0.00003 -0.00097 -0.00074 -0.00172 0.00152 D33 -0.00330 0.00004 0.00063 0.00107 0.00169 -0.00162 D34 3.13732 0.00002 0.00400 -0.00291 0.00108 3.13840 D35 3.13861 0.00005 -0.00046 0.00261 0.00215 3.14076 D36 -0.00395 0.00003 0.00292 -0.00137 0.00154 -0.00241 D37 -0.08502 -0.00001 0.03761 0.00614 0.04372 -0.04129 D38 -2.07742 0.00010 0.03300 0.00673 0.03977 -2.03765 D39 1.90565 0.00014 0.03258 0.00716 0.03970 1.94535 D40 -2.20019 -0.00011 0.04140 0.00422 0.04564 -2.15455 D41 2.09060 0.00000 0.03679 0.00482 0.04169 2.13228 D42 -0.20952 0.00003 0.03637 0.00525 0.04161 -0.16790 D43 2.04182 -0.00006 0.04568 0.00365 0.04928 2.09110 D44 0.04942 0.00005 0.04108 0.00425 0.04532 0.09474 D45 -2.25069 0.00008 0.04065 0.00467 0.04525 -2.20544 D46 0.09530 -0.00001 -0.03938 -0.00697 -0.04634 0.04896 D47 2.09347 -0.00020 -0.03636 -0.00825 -0.04466 2.04881 D48 -1.88952 -0.00023 -0.03657 -0.00832 -0.04486 -1.93438 D49 2.23622 -0.00026 -0.04434 -0.00865 -0.05299 2.18323 D50 -2.04879 -0.00045 -0.04132 -0.00993 -0.05131 -2.10010 D51 0.25141 -0.00049 -0.04153 -0.01000 -0.05151 0.19989 D52 -2.00787 -0.00024 -0.05008 -0.00750 -0.05753 -2.06540 D53 -0.00970 -0.00043 -0.04706 -0.00878 -0.05585 -0.06555 D54 2.29050 -0.00047 -0.04727 -0.00885 -0.05605 2.23444 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.101531 0.001800 NO RMS Displacement 0.026982 0.001200 NO Predicted change in Energy=-1.588064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.702925 -2.064314 -0.043588 2 6 0 -3.283542 -2.065278 -0.089223 3 6 0 -2.584115 -0.861537 -0.100305 4 6 0 -3.294345 0.348395 -0.067948 5 6 0 -4.688365 0.349332 -0.026375 6 6 0 -5.400739 -0.859817 -0.012991 7 6 0 -5.342701 -3.410400 -0.024317 8 6 0 -2.647073 -3.412015 -0.131892 9 1 0 -1.496236 -0.855191 -0.132348 10 1 0 -2.747517 1.290617 -0.075956 11 1 0 -5.233505 1.292265 -0.003253 12 1 0 -6.488420 -0.852137 0.022496 13 1 0 -5.992443 -3.536625 0.868172 14 1 0 -1.910700 -3.553145 0.686035 15 16 0 -3.993492 -4.569967 -0.032379 16 1 0 -6.032958 -3.552126 -0.880167 17 1 0 -2.045115 -3.541858 -1.055987 18 8 0 -4.038104 -5.362737 -1.240907 19 8 0 -3.946595 -5.245788 1.246255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420117 0.000000 3 C 2.437057 1.392233 0.000000 4 C 2.793896 2.413791 1.403356 0.000000 5 C 2.413752 2.794247 2.428896 1.394640 0.000000 6 C 1.392370 2.437513 2.817978 2.428928 1.403459 7 C 1.490513 2.460427 3.756630 4.280911 3.816247 8 C 2.459801 1.490173 2.551451 3.816247 4.280858 9 H 3.428223 2.158850 1.088370 2.164709 3.413473 10 H 3.883328 3.398460 2.158486 1.089435 2.157630 11 H 3.398495 3.883663 3.415780 2.157642 1.089420 12 H 2.159104 3.428620 3.906247 3.413439 2.164743 13 H 2.159134 3.227943 4.439678 4.821766 4.195413 14 H 3.247381 2.167826 2.883847 4.207728 4.842755 15 S 2.604173 2.603983 3.967797 4.967933 4.968137 16 H 2.163893 3.224221 4.443194 4.834642 4.214056 17 H 3.205002 2.156067 2.896200 4.203673 4.815416 18 O 3.571436 3.573371 4.865785 5.877588 5.875854 19 O 3.515324 3.512661 4.784479 5.783376 5.785773 6 7 8 9 10 6 C 0.000000 7 C 2.551268 0.000000 8 C 3.756398 2.697774 0.000000 9 H 3.906330 4.619097 2.803887 0.000000 10 H 3.415834 5.370028 4.704038 2.484628 0.000000 11 H 2.158592 4.703979 5.369957 4.312240 2.487051 12 H 1.088286 2.803493 4.618740 4.994586 4.312243 13 H 2.879559 1.111141 3.493874 5.329823 5.892638 14 H 4.463521 3.507649 1.109580 2.849647 4.974226 15 S 3.968114 1.779052 1.778651 4.477259 5.991728 16 H 2.898313 1.108612 3.470412 5.330529 5.907033 17 H 4.420565 3.457701 1.110479 2.893538 4.980627 18 O 4.862185 2.644558 2.640113 5.292256 6.876762 19 O 4.789256 2.632891 2.636431 5.213651 6.775738 11 12 13 14 15 11 H 0.000000 12 H 2.484740 0.000000 13 H 4.965234 2.857908 0.000000 14 H 5.915585 5.356421 4.085838 0.000000 15 S 5.992015 4.477716 2.423756 2.426534 0.000000 16 H 4.987608 2.883087 1.748877 4.409762 2.431906 17 H 5.885816 5.304779 4.391334 1.747236 2.429187 18 O 6.873851 5.286374 3.406221 3.393166 1.446035 19 O 6.779642 5.221362 2.692523 2.706244 1.447010 16 17 18 19 16 H 0.000000 17 H 3.991730 0.000000 18 O 2.718067 2.705883 0.000000 19 O 3.426816 3.437924 2.491592 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 0.698491 0.709920 -0.019671 2 6 0 0.698187 -0.710193 -0.016570 3 6 0 1.902203 -1.409020 0.000718 4 6 0 3.111762 -0.697527 0.013065 5 6 0 3.112063 0.697099 0.006774 6 6 0 1.902626 1.408942 -0.008679 7 6 0 -0.647878 1.349345 -0.027245 8 6 0 -0.648166 -1.348387 -0.042249 9 1 0 1.909044 -2.497355 0.006053 10 1 0 4.054197 -1.243863 0.027240 11 1 0 4.054717 1.243157 0.014589 12 1 0 1.909800 2.497203 -0.010513 13 1 0 -0.777573 2.029273 0.841957 14 1 0 -0.792013 -2.056324 0.799952 15 16 0 -1.806939 0.000107 0.006802 16 1 0 -0.786731 2.009757 -0.906788 17 1 0 -0.774438 -1.981765 -0.945604 18 8 0 -2.595325 0.002844 -1.205409 19 8 0 -2.487389 -0.003201 1.283836 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275549 0.6761888 0.6003079 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 340.9807064429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000155 0.001981 0.000013 Ang= 0.23 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) = -0.101578381734 A.U. after 13 cycles NFock= 12 Conv=0.48D-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 0.000156390 -0.000179139 -0.000032575 2 6 -0.000407685 -0.000129565 -0.000207330 3 6 0.000031380 0.000586717 0.000141691 4 6 0.000628722 -0.000258821 -0.000075406 5 6 -0.000681078 -0.000340293 0.000013320 6 6 0.000212468 0.000592299 0.000056847 7 6 -0.000228308 -0.000025579 0.000812225 8 6 0.000626928 -0.000167068 -0.000638628 9 1 0.000025908 -0.000077025 -0.000060681 10 1 -0.000087154 0.000050316 0.000000300 11 1 0.000085278 0.000048974 0.000019163 12 1 -0.000047549 -0.000096783 -0.000045654 13 1 -0.000058193 0.000053383 -0.000229979 14 1 -0.000275716 0.000541197 0.000328996 15 16 -0.000028463 -0.000114271 0.001230982 16 1 0.000116986 0.000038038 -0.000451927 17 1 -0.000008109 -0.000328711 -0.000027752 18 8 -0.000163751 0.000216241 -0.000331322 19 8 0.000101946 -0.000409911 -0.000502271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230982 RMS 0.000342568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464290 RMS 0.000151037 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 Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -9.61D-05 DEPred=-1.59D-05 R= 6.05D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 2.4683D+00 7.1016D-01 Trust test= 6.05D+00 RLast= 2.37D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00112 0.00679 0.01434 0.01784 0.01957 Eigenvalues --- 0.02053 0.02091 0.02145 0.02154 0.02210 Eigenvalues --- 0.02940 0.06652 0.07827 0.08037 0.08385 Eigenvalues --- 0.09311 0.09893 0.10198 0.11758 0.12390 Eigenvalues --- 0.13398 0.15256 0.16000 0.16012 0.16023 Eigenvalues --- 0.16454 0.22001 0.22587 0.22721 0.24103 Eigenvalues --- 0.24532 0.29883 0.32711 0.33655 0.33757 Eigenvalues --- 0.33820 0.33990 0.34760 0.36737 0.37069 Eigenvalues --- 0.37269 0.37596 0.40010 0.41053 0.43509 Eigenvalues --- 0.45642 0.47784 0.50101 0.54345 0.59428 Eigenvalues --- 1.11850 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.53106319D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.53137 -2.76164 0.15316 1.74795 -0.67084 Iteration 1 RMS(Cart)= 0.02529711 RMS(Int)= 0.00034407 Iteration 2 RMS(Cart)= 0.00041664 RMS(Int)= 0.00004823 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68363 -0.00011 0.00095 -0.00149 -0.00055 2.68309 R2 2.63120 0.00020 0.00081 -0.00059 0.00021 2.63141 R3 2.81666 0.00007 -0.00085 0.00021 -0.00061 2.81605 R4 2.63094 0.00034 0.00030 0.00018 0.00047 2.63141 R5 2.81602 0.00016 -0.00009 0.00006 -0.00006 2.81596 R6 2.65196 -0.00026 -0.00003 -0.00043 -0.00046 2.65150 R7 2.05672 0.00003 0.00032 -0.00012 0.00019 2.05691 R8 2.63549 0.00041 0.00029 0.00036 0.00067 2.63615 R9 2.05873 0.00000 -0.00016 0.00014 -0.00002 2.05872 R10 2.65215 -0.00033 -0.00002 -0.00070 -0.00071 2.65145 R11 2.05871 0.00000 0.00001 0.00001 0.00002 2.05873 R12 2.05656 0.00005 0.00058 -0.00034 0.00025 2.05681 R13 2.09975 -0.00016 0.00035 -0.00090 -0.00055 2.09920 R14 3.36192 0.00020 0.00230 -0.00043 0.00188 3.36380 R15 2.09497 0.00027 0.00056 0.00037 0.00093 2.09590 R16 2.09680 -0.00001 0.00156 -0.00025 0.00131 2.09811 R17 3.36116 0.00031 0.00152 -0.00026 0.00123 3.36239 R18 2.09850 0.00006 -0.00083 -0.00032 -0.00115 2.09736 R19 2.73261 0.00016 0.00015 0.00023 0.00038 2.73299 R20 2.73445 -0.00025 -0.00049 0.00007 -0.00042 2.73403 A1 2.09694 -0.00005 -0.00083 0.00036 -0.00045 2.09649 A2 2.01397 0.00004 0.00026 0.00017 0.00033 2.01430 A3 2.17225 0.00001 0.00057 -0.00053 0.00014 2.17239 A4 2.09646 0.00003 -0.00002 0.00012 0.00012 2.09658 A5 2.01354 0.00003 0.00093 0.00006 0.00081 2.01435 A6 2.17316 -0.00006 -0.00081 -0.00018 -0.00090 2.17226 A7 2.08404 -0.00003 0.00049 -0.00025 0.00022 2.08426 A8 2.10299 -0.00006 -0.00032 -0.00025 -0.00056 2.10244 A9 2.09615 0.00010 -0.00017 0.00050 0.00034 2.09649 A10 2.10265 -0.00002 -0.00020 -0.00013 -0.00032 2.10234 A11 2.08457 0.00011 0.00018 0.00050 0.00067 2.08525 A12 2.09596 -0.00010 0.00002 -0.00037 -0.00036 2.09560 A13 2.10257 0.00002 -0.00011 -0.00003 -0.00014 2.10243 A14 2.09600 -0.00011 -0.00006 -0.00035 -0.00041 2.09558 A15 2.08462 0.00009 0.00017 0.00038 0.00055 2.08517 A16 2.08369 0.00006 0.00069 -0.00008 0.00058 2.08427 A17 2.10332 -0.00013 -0.00060 -0.00038 -0.00097 2.10235 A18 2.09617 0.00007 -0.00008 0.00047 0.00039 2.09656 A19 1.94332 0.00008 0.00041 0.00131 0.00176 1.94509 A20 1.83698 0.00004 0.00042 0.00003 0.00031 1.83729 A21 1.95274 -0.00017 0.00168 -0.00224 -0.00055 1.95219 A22 1.95311 0.00007 0.00205 0.00082 0.00291 1.95602 A23 1.81468 0.00006 -0.00075 0.00073 -0.00003 1.81466 A24 1.96641 -0.00008 -0.00375 -0.00066 -0.00436 1.96205 A25 1.95767 -0.00024 -0.00791 -0.00024 -0.00809 1.94958 A26 1.83739 -0.00001 0.00035 0.00015 0.00025 1.83764 A27 1.94016 0.00011 0.00919 -0.00124 0.00807 1.94823 A28 1.95879 0.00016 -0.00062 0.00002 -0.00056 1.95822 A29 1.81193 0.00014 -0.00013 0.00116 0.00101 1.81295 A30 1.96143 -0.00016 -0.00086 0.00010 -0.00071 1.96072 A31 1.72138 -0.00010 0.00014 -0.00014 -0.00020 1.72117 A32 1.91530 -0.00014 -0.00305 -0.00077 -0.00376 1.91154 A33 1.90180 0.00023 0.00353 0.00054 0.00415 1.90595 A34 1.91082 -0.00015 -0.00034 -0.00020 -0.00047 1.91035 A35 1.90600 0.00027 0.00124 0.00001 0.00129 1.90729 A36 2.07539 -0.00011 -0.00127 0.00045 -0.00086 2.07453 D1 0.00269 0.00002 -0.00197 -0.00047 -0.00244 0.00025 D2 -3.13188 0.00006 -0.00769 -0.00015 -0.00785 -3.13973 D3 -3.13309 -0.00007 -0.00396 -0.00180 -0.00576 -3.13885 D4 0.01552 -0.00003 -0.00968 -0.00147 -0.01117 0.00435 D5 -0.00108 -0.00003 -0.00233 0.00344 0.00111 0.00003 D6 -3.14109 -0.00005 -0.00121 -0.00105 -0.00225 3.13984 D7 3.13415 0.00007 -0.00014 0.00489 0.00475 3.13889 D8 -0.00587 0.00005 0.00098 0.00040 0.00139 -0.00448 D9 2.14086 0.00021 -0.01533 -0.00009 -0.01543 2.12543 D10 0.02122 0.00006 -0.01830 -0.00184 -0.02015 0.00107 D11 -2.11998 0.00023 -0.01497 0.00025 -0.01469 -2.13468 D12 -0.99464 0.00012 -0.01742 -0.00148 -0.01892 -1.01355 D13 -3.11428 -0.00003 -0.02038 -0.00323 -0.02363 -3.13791 D14 1.02770 0.00014 -0.01706 -0.00114 -0.01818 1.00953 D15 -0.00158 -0.00001 0.00442 -0.00294 0.00148 -0.00010 D16 3.13854 0.00004 0.00365 0.00097 0.00462 -3.14003 D17 3.13232 -0.00005 0.01071 -0.00330 0.00741 3.13973 D18 -0.01075 -0.00001 0.00994 0.00061 0.01055 -0.00020 D19 -2.17889 -0.00007 0.03765 0.00400 0.04166 -2.13723 D20 -0.04389 -0.00002 0.03248 0.00399 0.03647 -0.00742 D21 2.08431 -0.00016 0.03685 0.00350 0.04035 2.12466 D22 0.97007 -0.00003 0.03164 0.00434 0.03598 1.00605 D23 3.10507 0.00002 0.02646 0.00433 0.03079 3.13586 D24 -1.04991 -0.00012 0.03083 0.00384 0.03467 -1.01524 D25 -0.00111 0.00000 -0.00261 0.00340 0.00079 -0.00033 D26 3.14091 0.00001 -0.00320 0.00390 0.00070 -3.14157 D27 -3.14124 -0.00004 -0.00184 -0.00049 -0.00234 3.13961 D28 0.00079 -0.00003 -0.00243 0.00001 -0.00242 -0.00163 D29 0.00274 -0.00001 -0.00171 -0.00043 -0.00213 0.00061 D30 -3.13964 0.00001 -0.00259 0.00118 -0.00141 -3.14104 D31 -3.13929 -0.00002 -0.00112 -0.00093 -0.00205 -3.14134 D32 0.00152 0.00000 -0.00200 0.00068 -0.00132 0.00020 D33 -0.00162 0.00003 0.00416 -0.00300 0.00116 -0.00045 D34 3.13840 0.00005 0.00304 0.00147 0.00451 -3.14027 D35 3.14076 0.00001 0.00504 -0.00460 0.00044 3.14120 D36 -0.00241 0.00003 0.00392 -0.00013 0.00379 0.00138 D37 -0.04129 -0.00006 0.03278 0.00368 0.03648 -0.00481 D38 -2.03765 0.00020 0.03408 0.00422 0.03833 -1.99932 D39 1.94535 0.00027 0.03535 0.00380 0.03914 1.98449 D40 -2.15455 -0.00022 0.03088 0.00161 0.03250 -2.12205 D41 2.13228 0.00004 0.03218 0.00214 0.03435 2.16663 D42 -0.16790 0.00011 0.03344 0.00173 0.03516 -0.13275 D43 2.09110 -0.00029 0.03290 0.00056 0.03347 2.12457 D44 0.09474 -0.00003 0.03420 0.00110 0.03532 0.13006 D45 -2.20544 0.00004 0.03547 0.00068 0.03613 -2.16931 D46 0.04896 0.00004 -0.03762 -0.00441 -0.04200 0.00695 D47 2.04881 -0.00021 -0.04102 -0.00539 -0.04642 2.00239 D48 -1.93438 -0.00025 -0.04200 -0.00494 -0.04691 -1.98129 D49 2.18323 -0.00017 -0.04747 -0.00459 -0.05207 2.13116 D50 -2.10010 -0.00042 -0.05087 -0.00557 -0.05649 -2.15659 D51 0.19989 -0.00046 -0.05185 -0.00513 -0.05698 0.14291 D52 -2.06540 0.00001 -0.04864 -0.00304 -0.05163 -2.11704 D53 -0.06555 -0.00025 -0.05203 -0.00402 -0.05605 -0.12160 D54 2.23444 -0.00029 -0.05302 -0.00358 -0.05654 2.17790 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.091681 0.001800 NO RMS Displacement 0.025294 0.001200 NO Predicted change in Energy=-8.022000D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.702818 -2.064188 -0.034283 2 6 0 -3.283909 -2.065107 -0.085375 3 6 0 -2.584691 -0.861155 -0.109920 4 6 0 -3.294630 0.348819 -0.083841 5 6 0 -4.688737 0.349702 -0.034155 6 6 0 -5.400341 -0.859275 -0.008833 7 6 0 -5.342617 -3.409789 -0.008265 8 6 0 -2.645799 -3.411463 -0.111228 9 1 0 -1.496992 -0.855480 -0.150549 10 1 0 -2.748519 1.291286 -0.103033 11 1 0 -5.233628 1.292876 -0.014648 12 1 0 -6.488087 -0.852192 0.028692 13 1 0 -5.976735 -3.540611 0.894379 14 1 0 -1.938817 -3.547034 0.734052 15 16 0 -3.994158 -4.570939 -0.052410 16 1 0 -6.047674 -3.548074 -0.853180 17 1 0 -2.012204 -3.546576 -1.012404 18 8 0 -4.040650 -5.318822 -1.289384 19 8 0 -3.947884 -5.294303 1.199705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419828 0.000000 3 C 2.437103 1.392483 0.000000 4 C 2.794289 2.413951 1.403115 0.000000 5 C 2.413931 2.794185 2.428771 1.394992 0.000000 6 C 1.392480 2.437042 2.817464 2.428813 1.403085 7 C 1.490188 2.460161 3.756597 4.281015 3.816019 8 C 2.460162 1.490143 2.551040 3.815948 4.280877 9 H 3.428092 2.158824 1.088472 2.164784 3.413686 10 H 3.883712 3.398872 2.158679 1.089427 2.157724 11 H 3.398827 3.883614 3.415523 2.157717 1.089432 12 H 2.158724 3.427963 3.905867 3.413687 2.164754 13 H 2.159885 3.223095 4.437799 4.824755 4.201862 14 H 3.229376 2.162601 2.888492 4.205336 4.830814 15 S 2.605058 2.604752 3.968929 4.969340 4.969455 16 H 2.163597 3.229104 4.445697 4.832899 4.208345 17 H 3.223910 2.161334 2.890277 4.204872 4.827192 18 O 3.550547 3.550909 4.835467 5.842262 5.841899 19 O 3.539251 3.538361 4.819358 5.824007 5.824609 6 7 8 9 10 6 C 0.000000 7 C 2.551167 0.000000 8 C 3.756547 2.698783 0.000000 9 H 3.905923 4.618828 2.802562 0.000000 10 H 3.415545 5.370143 4.703879 2.485395 0.000000 11 H 2.158606 4.703932 5.370009 4.312349 2.486680 12 H 1.088417 2.802636 4.618725 4.994314 4.312333 13 H 2.887487 1.110849 3.481818 5.326340 5.896053 14 H 4.445006 3.486506 1.110271 2.867436 4.976512 15 S 3.969345 1.780045 1.779301 4.477734 5.993318 16 H 2.891644 1.109104 3.484525 5.334085 5.904791 17 H 4.439393 3.481186 1.109872 2.872322 4.977351 18 O 4.834886 2.642118 2.640393 5.261992 6.838901 19 O 4.820754 2.637398 2.638002 5.247210 6.819501 11 12 13 14 15 11 H 0.000000 12 H 2.485330 0.000000 13 H 4.974046 2.870277 0.000000 14 H 5.902632 5.334376 4.041105 0.000000 15 S 5.993500 4.478319 2.426643 2.427206 0.000000 16 H 4.980021 2.870443 1.749015 4.404773 2.429901 17 H 5.898592 5.327017 4.399246 1.747998 2.428796 18 O 6.838326 5.260994 3.417496 3.413390 1.446235 19 O 6.820464 5.249406 2.699055 2.702986 1.446786 16 17 18 19 16 H 0.000000 17 H 4.038611 0.000000 18 O 2.711820 2.707798 0.000000 19 O 3.416545 3.419772 2.490938 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 0.698870 0.710083 -0.003793 2 6 0 0.698677 -0.709745 -0.002616 3 6 0 1.902984 -1.408776 0.000448 4 6 0 3.112593 -0.697737 0.002232 5 6 0 3.112764 0.697254 0.000564 6 6 0 1.903425 1.408688 -0.002187 7 6 0 -0.647061 1.349717 -0.003415 8 6 0 -0.647347 -1.349063 -0.007029 9 1 0 1.909218 -2.497230 -0.000102 10 1 0 4.055337 -1.243702 0.004608 11 1 0 4.055658 1.242976 0.001448 12 1 0 1.909954 2.497082 -0.004722 13 1 0 -0.779575 2.016568 0.875071 14 1 0 -0.783910 -2.024518 0.863495 15 16 0 -1.807526 -0.000048 0.000328 16 1 0 -0.784353 2.023122 -0.873925 17 1 0 -0.780769 -2.015474 -0.884476 18 8 0 -2.553506 0.000493 -1.238667 19 8 0 -2.532816 -0.000566 1.252184 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276948 0.6758031 0.5999626 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 340.9495781374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000718 0.002171 -0.000007 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101636377296 A.U. after 15 cycles NFock= 14 Conv=0.84D-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 0.000247383 -0.000141811 -0.000044543 2 6 -0.000237174 -0.000103901 -0.000108790 3 6 0.000081303 0.000518599 -0.000116040 4 6 0.000423581 -0.000248265 -0.000006925 5 6 -0.000419588 -0.000207601 0.000045430 6 6 -0.000079972 0.000481238 -0.000157582 7 6 -0.000040173 -0.000505819 0.000642234 8 6 0.000399711 -0.000414929 0.000052031 9 1 -0.000015176 -0.000047852 0.000068982 10 1 -0.000064509 0.000021512 0.000005745 11 1 0.000067066 0.000025948 0.000001705 12 1 -0.000012093 -0.000042211 0.000069907 13 1 0.000071877 0.000038699 -0.000200380 14 1 -0.000178115 0.000188984 0.000055631 15 16 -0.000184094 0.000161503 0.000501561 16 1 0.000079509 0.000149336 -0.000317036 17 1 -0.000119420 0.000048729 -0.000155741 18 8 -0.000045036 0.000139670 -0.000092757 19 8 0.000024921 -0.000061829 -0.000243432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642234 RMS 0.000225466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296537 RMS 0.000093442 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 12 13 14 15 DE= -5.80D-05 DEPred=-8.02D-06 R= 7.23D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 2.4683D+00 6.4843D-01 Trust test= 7.23D+00 RLast= 2.16D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00128 0.00605 0.01392 0.01783 0.01959 Eigenvalues --- 0.02054 0.02089 0.02146 0.02154 0.02218 Eigenvalues --- 0.02928 0.06062 0.07817 0.08039 0.08330 Eigenvalues --- 0.08388 0.09592 0.09910 0.11775 0.12390 Eigenvalues --- 0.12743 0.14984 0.16000 0.16008 0.16015 Eigenvalues --- 0.16117 0.22001 0.22589 0.22762 0.24108 Eigenvalues --- 0.24535 0.29216 0.32665 0.33655 0.33754 Eigenvalues --- 0.33821 0.33978 0.34756 0.36734 0.37055 Eigenvalues --- 0.37268 0.37539 0.39774 0.41047 0.43404 Eigenvalues --- 0.45634 0.47459 0.48789 0.54553 0.59348 Eigenvalues --- 1.11925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.26420243D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40198 -0.47225 -0.55017 0.96562 -0.34517 Iteration 1 RMS(Cart)= 0.00453825 RMS(Int)= 0.00004169 Iteration 2 RMS(Cart)= 0.00001455 RMS(Int)= 0.00003968 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68309 -0.00006 -0.00087 0.00052 -0.00035 2.68273 R2 2.63141 0.00030 0.00042 0.00054 0.00097 2.63237 R3 2.81605 0.00013 0.00003 0.00027 0.00028 2.81633 R4 2.63141 0.00029 0.00036 0.00056 0.00093 2.63234 R5 2.81596 0.00013 0.00007 0.00050 0.00057 2.81653 R6 2.65150 -0.00023 -0.00063 -0.00023 -0.00087 2.65064 R7 2.05691 -0.00002 -0.00004 0.00001 -0.00003 2.05688 R8 2.63615 0.00028 0.00068 0.00027 0.00093 2.63708 R9 2.05872 -0.00001 -0.00005 0.00000 -0.00005 2.05867 R10 2.65145 -0.00020 -0.00067 -0.00017 -0.00085 2.65060 R11 2.05873 -0.00001 -0.00001 -0.00003 -0.00004 2.05869 R12 2.05681 0.00001 0.00013 -0.00003 0.00010 2.05690 R13 2.09920 -0.00021 -0.00042 -0.00066 -0.00109 2.09811 R14 3.36380 -0.00023 0.00043 -0.00046 -0.00001 3.36378 R15 2.09590 0.00017 0.00062 0.00032 0.00094 2.09684 R16 2.09811 -0.00009 0.00019 -0.00028 -0.00009 2.09802 R17 3.36239 0.00003 0.00043 -0.00026 0.00018 3.36258 R18 2.09736 0.00005 -0.00015 0.00001 -0.00014 2.09722 R19 2.73299 0.00001 0.00040 -0.00013 0.00027 2.73325 R20 2.73403 -0.00018 -0.00054 -0.00008 -0.00062 2.73341 A1 2.09649 0.00000 -0.00011 0.00009 -0.00003 2.09646 A2 2.01430 0.00000 -0.00003 0.00004 0.00009 2.01439 A3 2.17239 0.00000 0.00015 -0.00013 -0.00006 2.17233 A4 2.09658 0.00001 0.00017 -0.00007 0.00009 2.09666 A5 2.01435 -0.00004 0.00015 -0.00012 0.00012 2.01447 A6 2.17226 0.00003 -0.00031 0.00019 -0.00020 2.17206 A7 2.08426 -0.00005 -0.00003 -0.00020 -0.00021 2.08405 A8 2.10244 -0.00003 -0.00043 -0.00001 -0.00045 2.10199 A9 2.09649 0.00007 0.00045 0.00021 0.00066 2.09714 A10 2.10234 0.00005 -0.00007 0.00025 0.00017 2.10250 A11 2.08525 0.00004 0.00058 0.00008 0.00066 2.08591 A12 2.09560 -0.00009 -0.00051 -0.00032 -0.00083 2.09477 A13 2.10243 0.00003 -0.00008 0.00021 0.00012 2.10256 A14 2.09558 -0.00009 -0.00052 -0.00031 -0.00083 2.09475 A15 2.08517 0.00006 0.00061 0.00010 0.00071 2.08588 A16 2.08427 -0.00005 0.00012 -0.00028 -0.00014 2.08413 A17 2.10235 -0.00002 -0.00056 0.00008 -0.00049 2.10186 A18 2.09656 0.00007 0.00044 0.00020 0.00063 2.09719 A19 1.94509 0.00006 0.00106 0.00079 0.00179 1.94688 A20 1.83729 0.00002 -0.00004 -0.00020 -0.00010 1.83718 A21 1.95219 -0.00018 -0.00157 -0.00141 -0.00304 1.94915 A22 1.95602 0.00004 0.00199 0.00052 0.00247 1.95849 A23 1.81466 0.00007 0.00053 0.00053 0.00110 1.81576 A24 1.96205 0.00000 -0.00195 -0.00023 -0.00223 1.95981 A25 1.94958 -0.00004 -0.00270 0.00021 -0.00253 1.94705 A26 1.83764 -0.00003 -0.00019 -0.00024 -0.00026 1.83738 A27 1.94823 -0.00009 0.00143 -0.00079 0.00060 1.94883 A28 1.95822 0.00006 0.00129 -0.00028 0.00095 1.95918 A29 1.81295 0.00011 0.00148 0.00071 0.00221 1.81516 A30 1.96072 -0.00002 -0.00140 0.00038 -0.00104 1.95968 A31 1.72117 0.00005 -0.00056 0.00054 0.00018 1.72135 A32 1.91154 -0.00010 -0.00188 -0.00039 -0.00232 1.90922 A33 1.90595 0.00007 0.00229 0.00004 0.00228 1.90822 A34 1.91035 -0.00011 -0.00142 0.00015 -0.00133 1.90902 A35 1.90729 0.00009 0.00219 -0.00066 0.00147 1.90876 A36 2.07453 0.00000 -0.00059 0.00035 -0.00020 2.07433 D1 0.00025 0.00002 0.00036 -0.00066 -0.00030 -0.00005 D2 -3.13973 0.00003 -0.00129 -0.00082 -0.00211 3.14134 D3 -3.13885 -0.00002 -0.00188 -0.00033 -0.00221 -3.14106 D4 0.00435 0.00000 -0.00352 -0.00049 -0.00402 0.00033 D5 0.00003 -0.00003 -0.00052 -0.00032 -0.00084 -0.00081 D6 3.13984 0.00002 -0.00112 0.00264 0.00152 3.14136 D7 3.13889 0.00001 0.00193 -0.00068 0.00125 3.14014 D8 -0.00448 0.00006 0.00133 0.00228 0.00361 -0.00087 D9 2.12543 0.00009 0.00227 0.00018 0.00247 2.12790 D10 0.00107 0.00000 -0.00071 -0.00076 -0.00147 -0.00040 D11 -2.13468 0.00009 0.00262 0.00046 0.00307 -2.13161 D12 -1.01355 0.00005 -0.00008 0.00053 0.00047 -1.01308 D13 -3.13791 -0.00004 -0.00305 -0.00042 -0.00347 -3.14138 D14 1.00953 0.00005 0.00028 0.00081 0.00106 1.01059 D15 -0.00010 0.00001 -0.00018 0.00108 0.00090 0.00080 D16 -3.14003 -0.00003 0.00048 -0.00150 -0.00102 -3.14105 D17 3.13973 -0.00001 0.00163 0.00126 0.00289 -3.14057 D18 -0.00020 -0.00005 0.00228 -0.00132 0.00096 0.00076 D19 -2.13723 -0.00002 0.00595 0.00186 0.00779 -2.12944 D20 -0.00742 0.00001 0.00586 0.00148 0.00734 -0.00008 D21 2.12466 -0.00008 0.00490 0.00134 0.00625 2.13091 D22 1.00605 -0.00001 0.00422 0.00169 0.00589 1.01194 D23 3.13586 0.00003 0.00413 0.00131 0.00544 3.14130 D24 -1.01524 -0.00006 0.00317 0.00117 0.00435 -1.01089 D25 -0.00033 -0.00002 0.00017 -0.00054 -0.00037 -0.00070 D26 -3.14157 -0.00002 0.00018 -0.00115 -0.00097 3.14065 D27 3.13961 0.00002 -0.00048 0.00203 0.00155 3.14116 D28 -0.00163 0.00002 -0.00047 0.00142 0.00095 -0.00068 D29 0.00061 0.00000 -0.00034 -0.00044 -0.00078 -0.00017 D30 -3.14104 0.00000 -0.00041 -0.00045 -0.00086 3.14128 D31 -3.14134 0.00000 -0.00035 0.00018 -0.00017 -3.14151 D32 0.00020 0.00000 -0.00042 0.00016 -0.00026 -0.00006 D33 -0.00045 0.00003 0.00051 0.00086 0.00138 0.00092 D34 -3.14027 -0.00002 0.00111 -0.00209 -0.00097 -3.14125 D35 3.14120 0.00003 0.00059 0.00088 0.00146 -3.14052 D36 0.00138 -0.00002 0.00118 -0.00207 -0.00089 0.00049 D37 -0.00481 0.00001 0.00368 0.00143 0.00512 0.00030 D38 -1.99932 0.00014 0.00614 0.00114 0.00726 -1.99205 D39 1.98449 0.00015 0.00658 0.00096 0.00756 1.99205 D40 -2.12205 -0.00010 0.00131 0.00031 0.00160 -2.12046 D41 2.16663 0.00004 0.00377 0.00002 0.00374 2.17037 D42 -0.13275 0.00005 0.00420 -0.00017 0.00404 -0.12871 D43 2.12457 -0.00020 0.00057 -0.00056 0.00003 2.12460 D44 0.13006 -0.00007 0.00303 -0.00085 0.00218 0.13224 D45 -2.16931 -0.00006 0.00347 -0.00104 0.00247 -2.16684 D46 0.00695 -0.00001 -0.00542 -0.00167 -0.00710 -0.00014 D47 2.00239 -0.00013 -0.00823 -0.00181 -0.01002 1.99237 D48 -1.98129 -0.00014 -0.00840 -0.00175 -0.01017 -1.99146 D49 2.13116 -0.00004 -0.00809 -0.00174 -0.00981 2.12135 D50 -2.15659 -0.00016 -0.01089 -0.00188 -0.01274 -2.16933 D51 0.14291 -0.00017 -0.01107 -0.00181 -0.01289 0.13003 D52 -2.11704 0.00013 -0.00628 -0.00077 -0.00707 -2.12410 D53 -0.12160 0.00000 -0.00909 -0.00091 -0.00999 -0.13160 D54 2.17790 0.00000 -0.00926 -0.00085 -0.01014 2.16776 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.018543 0.001800 NO RMS Displacement 0.004538 0.001200 NO Predicted change in Energy=-2.834703D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.702614 -2.064355 -0.031943 2 6 0 -3.283975 -2.065216 -0.085245 3 6 0 -2.584589 -0.860873 -0.113424 4 6 0 -3.294502 0.348593 -0.087675 5 6 0 -4.688997 0.349490 -0.035150 6 6 0 -5.400448 -0.859009 -0.007565 7 6 0 -5.342512 -3.410058 -0.005059 8 6 0 -2.645370 -3.411744 -0.106843 9 1 0 -1.496931 -0.855737 -0.154805 10 1 0 -2.749248 1.291484 -0.108750 11 1 0 -5.233062 1.293105 -0.015134 12 1 0 -6.488136 -0.852472 0.033075 13 1 0 -5.977378 -3.541774 0.896220 14 1 0 -1.943621 -3.544102 0.743230 15 16 0 -3.994169 -4.571141 -0.053961 16 1 0 -6.046162 -3.546318 -0.852128 17 1 0 -2.007959 -3.548442 -1.004994 18 8 0 -4.041242 -5.309639 -1.296704 19 8 0 -3.947974 -5.304116 1.192175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419641 0.000000 3 C 2.437425 1.392974 0.000000 4 C 2.794316 2.413833 1.402657 0.000000 5 C 2.413885 2.794172 2.428917 1.395485 0.000000 6 C 1.392991 2.437299 2.817849 2.428935 1.402637 7 C 1.490339 2.460205 3.757158 4.281195 3.816043 8 C 2.460350 1.490443 2.551604 3.816002 4.281172 9 H 3.428156 2.158982 1.088456 2.164758 3.414114 10 H 3.883709 3.399106 2.158651 1.089399 2.157637 11 H 3.399146 3.883577 3.415215 2.157633 1.089411 12 H 2.158930 3.428031 3.906305 3.414153 2.164778 13 H 2.160851 3.224581 4.440454 4.827093 4.203487 14 H 3.225304 2.161024 2.888670 4.203373 4.827320 15 S 2.605064 2.604806 3.969451 4.969351 4.969482 16 H 2.161953 3.226678 4.442949 4.829736 4.205552 17 H 3.226533 2.161970 2.889711 4.205181 4.829331 18 O 3.545264 3.545048 4.828407 5.833948 5.834110 19 O 3.544573 3.544456 4.827610 5.832508 5.832555 6 7 8 9 10 6 C 0.000000 7 C 2.551708 0.000000 8 C 3.757228 2.699063 0.000000 9 H 3.906294 4.619034 2.802567 0.000000 10 H 3.415219 5.370314 4.704376 2.486158 0.000000 11 H 2.158626 4.704447 5.370304 4.312274 2.485578 12 H 1.088467 2.802705 4.619124 4.994741 4.312302 13 H 2.889101 1.110274 3.482144 5.328588 5.898404 14 H 4.441066 3.482868 1.110222 2.869373 4.975721 15 S 3.969849 1.780038 1.779398 4.477789 5.993597 16 H 2.889959 1.109602 3.484100 5.331134 5.901405 17 H 4.442623 3.484002 1.109799 2.869604 4.977716 18 O 4.828812 2.640086 2.639363 5.254968 6.830469 19 O 4.827839 2.639235 2.639185 5.254525 6.828711 11 12 13 14 15 11 H 0.000000 12 H 2.486168 0.000000 13 H 4.976005 2.870233 0.000000 14 H 5.898653 5.329335 4.036658 0.000000 15 S 5.993809 4.478387 2.428078 2.427977 0.000000 16 H 4.978122 2.869797 1.749707 4.401820 2.428582 17 H 5.900991 5.330838 4.401244 1.749412 2.428046 18 O 6.830745 5.255658 3.418024 3.417377 1.446376 19 O 6.828790 5.254814 2.704057 2.704927 1.446458 16 17 18 19 16 H 0.000000 17 H 4.041096 0.000000 18 O 2.706779 2.705762 0.000000 19 O 3.416347 3.416665 2.490632 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 0.698813 0.709998 -0.000799 2 6 0 0.698702 -0.709643 -0.000523 3 6 0 1.903416 -1.408958 -0.000380 4 6 0 3.112506 -0.697939 0.000470 5 6 0 3.112665 0.697546 0.000328 6 6 0 1.903791 1.408891 -0.000870 7 6 0 -0.647232 1.349743 -0.000214 8 6 0 -0.647490 -1.349320 -0.000132 9 1 0 1.909128 -2.497399 -0.000673 10 1 0 4.055686 -1.243101 0.001480 11 1 0 4.055992 1.242477 0.001287 12 1 0 1.909753 2.497342 -0.001301 13 1 0 -0.780687 2.018102 0.876252 14 1 0 -0.780879 -2.018556 0.875610 15 16 0 -1.807603 -0.000100 -0.000029 16 1 0 -0.782466 2.020849 -0.873452 17 1 0 -0.782452 -2.020247 -0.873801 18 8 0 -2.544133 -0.000353 -1.244829 19 8 0 -2.542549 0.000381 1.245802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275563 0.6757535 0.5999046 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 340.9435042849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000261 0.000476 -0.000006 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644046588 A.U. after 14 cycles NFock= 13 Conv=0.67D-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 0.000255145 0.000024144 -0.000070250 2 6 -0.000207466 -0.000022361 -0.000070526 3 6 -0.000011216 0.000150198 0.000019882 4 6 0.000145784 -0.000116885 -0.000000238 5 6 -0.000145276 -0.000097905 -0.000009931 6 6 -0.000010503 0.000112305 0.000047304 7 6 0.000054722 -0.000293404 0.000274765 8 6 0.000155860 -0.000134313 0.000193889 9 1 -0.000016603 -0.000027791 0.000006330 10 1 -0.000018898 0.000017216 -0.000013392 11 1 0.000019746 0.000014745 -0.000016713 12 1 0.000018225 -0.000021220 -0.000005433 13 1 0.000069661 0.000022621 -0.000082994 14 1 -0.000087892 0.000021919 -0.000029813 15 16 -0.000188339 0.000158533 0.000021890 16 1 0.000012655 0.000066968 -0.000135661 17 1 -0.000052925 0.000081465 -0.000101899 18 8 -0.000009667 0.000031173 -0.000033648 19 8 0.000016986 0.000012591 0.000006438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293404 RMS 0.000102511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235619 RMS 0.000043542 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 12 13 14 15 16 DE= -7.67D-06 DEPred=-2.83D-06 R= 2.71D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-02 DXNew= 2.4683D+00 1.1654D-01 Trust test= 2.71D+00 RLast= 3.88D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00144 0.00581 0.01390 0.01790 0.01960 Eigenvalues --- 0.02086 0.02097 0.02153 0.02161 0.02240 Eigenvalues --- 0.02926 0.03735 0.07404 0.07946 0.08194 Eigenvalues --- 0.08364 0.09304 0.09907 0.11486 0.12034 Eigenvalues --- 0.12393 0.14838 0.15916 0.16000 0.16014 Eigenvalues --- 0.16050 0.22000 0.22559 0.22712 0.24109 Eigenvalues --- 0.24534 0.29087 0.32533 0.33655 0.33749 Eigenvalues --- 0.33817 0.33972 0.34926 0.36403 0.36758 Eigenvalues --- 0.37048 0.37289 0.39621 0.40863 0.43039 Eigenvalues --- 0.45096 0.47145 0.47870 0.54181 0.59560 Eigenvalues --- 1.11673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.78129895D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24328 -0.09017 -0.47073 0.59163 -0.27402 Iteration 1 RMS(Cart)= 0.00090451 RMS(Int)= 0.00001625 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00001623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68273 -0.00019 -0.00020 -0.00054 -0.00074 2.68199 R2 2.63237 0.00002 0.00017 0.00013 0.00029 2.63267 R3 2.81633 0.00005 0.00020 0.00009 0.00027 2.81661 R4 2.63234 0.00003 0.00045 -0.00019 0.00026 2.63260 R5 2.81653 0.00000 0.00035 -0.00017 0.00018 2.81671 R6 2.65064 -0.00011 -0.00034 -0.00014 -0.00049 2.65015 R7 2.05688 -0.00002 -0.00005 -0.00004 -0.00009 2.05680 R8 2.63708 0.00008 0.00038 0.00004 0.00041 2.63749 R9 2.05867 0.00001 -0.00001 0.00003 0.00002 2.05868 R10 2.65060 -0.00010 -0.00041 -0.00002 -0.00044 2.65016 R11 2.05869 0.00000 -0.00005 0.00006 0.00001 2.05870 R12 2.05690 -0.00002 -0.00006 0.00000 -0.00006 2.05685 R13 2.09811 -0.00011 -0.00038 -0.00020 -0.00059 2.09753 R14 3.36378 -0.00024 -0.00035 -0.00012 -0.00048 3.36331 R15 2.09684 0.00009 0.00023 0.00025 0.00048 2.09733 R16 2.09802 -0.00008 -0.00012 -0.00022 -0.00033 2.09768 R17 3.36258 -0.00001 -0.00021 0.00006 -0.00014 3.36243 R18 2.09722 0.00004 0.00002 0.00014 0.00016 2.09738 R19 2.73325 0.00001 0.00009 0.00006 0.00015 2.73341 R20 2.73341 0.00000 -0.00023 0.00015 -0.00009 2.73332 A1 2.09646 0.00003 0.00011 0.00004 0.00015 2.09661 A2 2.01439 0.00002 -0.00005 0.00013 0.00010 2.01450 A3 2.17233 -0.00005 -0.00006 -0.00017 -0.00025 2.17208 A4 2.09666 0.00002 0.00003 0.00004 0.00006 2.09673 A5 2.01447 -0.00001 -0.00012 0.00010 0.00003 2.01450 A6 2.17206 0.00000 0.00008 -0.00014 -0.00009 2.17196 A7 2.08405 -0.00001 -0.00021 0.00009 -0.00011 2.08395 A8 2.10199 -0.00002 -0.00004 -0.00024 -0.00029 2.10170 A9 2.09714 0.00004 0.00025 0.00015 0.00039 2.09754 A10 2.10250 0.00000 0.00009 -0.00004 0.00005 2.10255 A11 2.08591 0.00003 0.00024 0.00010 0.00033 2.08624 A12 2.09477 -0.00002 -0.00033 -0.00006 -0.00038 2.09439 A13 2.10256 -0.00001 0.00010 -0.00011 -0.00001 2.10255 A14 2.09475 -0.00002 -0.00033 -0.00004 -0.00037 2.09438 A15 2.08588 0.00003 0.00022 0.00015 0.00038 2.08626 A16 2.08413 -0.00002 -0.00014 -0.00002 -0.00015 2.08398 A17 2.10186 -0.00001 -0.00012 -0.00008 -0.00020 2.10166 A18 2.09719 0.00003 0.00025 0.00010 0.00035 2.09754 A19 1.94688 0.00001 0.00051 0.00012 0.00062 1.94750 A20 1.83718 0.00000 0.00000 -0.00015 -0.00012 1.83706 A21 1.94915 -0.00007 -0.00146 -0.00017 -0.00165 1.94750 A22 1.95849 0.00001 0.00067 0.00020 0.00085 1.95934 A23 1.81576 0.00003 0.00051 0.00023 0.00075 1.81651 A24 1.95981 0.00000 -0.00024 -0.00022 -0.00048 1.95934 A25 1.94705 0.00002 -0.00016 0.00014 -0.00004 1.94701 A26 1.83738 -0.00002 -0.00013 -0.00009 -0.00013 1.83725 A27 1.94883 -0.00007 -0.00086 -0.00032 -0.00122 1.94762 A28 1.95918 0.00001 0.00055 -0.00010 0.00043 1.95961 A29 1.81516 0.00004 0.00091 0.00028 0.00120 1.81635 A30 1.95968 0.00002 -0.00035 0.00009 -0.00027 1.95941 A31 1.72135 0.00001 0.00003 0.00002 0.00012 1.72147 A32 1.90922 -0.00003 -0.00057 -0.00004 -0.00062 1.90859 A33 1.90822 0.00001 0.00053 0.00000 0.00050 1.90873 A34 1.90902 -0.00002 -0.00060 0.00015 -0.00048 1.90855 A35 1.90876 -0.00001 0.00069 -0.00037 0.00030 1.90906 A36 2.07433 0.00002 -0.00006 0.00021 0.00017 2.07450 D1 -0.00005 0.00000 0.00022 -0.00005 0.00017 0.00012 D2 3.14134 0.00001 0.00060 -0.00033 0.00027 -3.14157 D3 -3.14106 0.00000 -0.00059 -0.00004 -0.00063 3.14150 D4 0.00033 0.00000 -0.00021 -0.00031 -0.00052 -0.00019 D5 -0.00081 0.00002 0.00033 0.00038 0.00072 -0.00010 D6 3.14136 -0.00001 0.00000 0.00005 0.00005 3.14141 D7 3.14014 0.00002 0.00122 0.00037 0.00159 -3.14145 D8 -0.00087 0.00000 0.00089 0.00004 0.00092 0.00005 D9 2.12790 0.00001 0.00171 0.00023 0.00196 2.12986 D10 -0.00040 -0.00002 0.00062 0.00002 0.00065 0.00025 D11 -2.13161 0.00002 0.00176 0.00049 0.00225 -2.12937 D12 -1.01308 0.00000 0.00086 0.00025 0.00112 -1.01196 D13 -3.14138 -0.00002 -0.00023 0.00004 -0.00019 -3.14157 D14 1.01059 0.00001 0.00091 0.00051 0.00141 1.01200 D15 0.00080 -0.00002 -0.00075 -0.00008 -0.00083 -0.00003 D16 -3.14105 0.00000 -0.00060 0.00005 -0.00055 3.14158 D17 -3.14057 -0.00002 -0.00117 0.00022 -0.00095 -3.14151 D18 0.00076 -0.00001 -0.00102 0.00035 -0.00067 0.00010 D19 -2.12944 0.00001 -0.00083 0.00053 -0.00030 -2.12974 D20 -0.00008 0.00002 -0.00031 0.00044 0.00011 0.00004 D21 2.13091 -0.00002 -0.00130 0.00030 -0.00100 2.12992 D22 1.01194 0.00001 -0.00043 0.00024 -0.00019 1.01175 D23 3.14130 0.00002 0.00008 0.00015 0.00022 3.14152 D24 -1.01089 -0.00001 -0.00090 0.00001 -0.00089 -1.01178 D25 -0.00070 0.00001 0.00073 -0.00011 0.00061 -0.00008 D26 3.14065 0.00002 0.00055 0.00039 0.00094 3.14159 D27 3.14116 0.00000 0.00058 -0.00025 0.00033 3.14149 D28 -0.00068 0.00000 0.00040 0.00026 0.00066 -0.00002 D29 -0.00017 0.00001 -0.00017 0.00045 0.00028 0.00011 D30 3.14128 0.00001 0.00025 0.00008 0.00033 -3.14158 D31 -3.14151 0.00000 0.00001 -0.00006 -0.00005 -3.14156 D32 -0.00006 0.00000 0.00043 -0.00043 0.00000 -0.00006 D33 0.00092 -0.00002 -0.00036 -0.00058 -0.00094 -0.00002 D34 -3.14125 0.00000 -0.00003 -0.00025 -0.00028 -3.14152 D35 -3.14052 -0.00002 -0.00078 -0.00021 -0.00099 -3.14152 D36 0.00049 0.00000 -0.00045 0.00012 -0.00033 0.00016 D37 0.00030 0.00002 -0.00071 0.00021 -0.00050 -0.00020 D38 -1.99205 0.00005 0.00013 0.00005 0.00017 -1.99188 D39 1.99205 0.00002 0.00024 -0.00019 0.00005 1.99210 D40 -2.12046 0.00000 -0.00171 0.00005 -0.00167 -2.12212 D41 2.17037 0.00002 -0.00087 -0.00011 -0.00099 2.16938 D42 -0.12871 0.00000 -0.00076 -0.00036 -0.00112 -0.12983 D43 2.12460 -0.00006 -0.00264 -0.00023 -0.00286 2.12174 D44 0.13224 -0.00003 -0.00180 -0.00039 -0.00219 0.13005 D45 -2.16684 -0.00006 -0.00170 -0.00063 -0.00232 -2.16915 D46 -0.00014 -0.00002 0.00061 -0.00036 0.00024 0.00010 D47 1.99237 -0.00005 -0.00021 -0.00035 -0.00055 1.99182 D48 -1.99146 -0.00004 -0.00021 -0.00025 -0.00047 -1.99193 D49 2.12135 0.00000 0.00065 -0.00030 0.00035 2.12170 D50 -2.16933 -0.00004 -0.00017 -0.00029 -0.00044 -2.16977 D51 0.13003 -0.00002 -0.00017 -0.00019 -0.00036 0.12967 D52 -2.12410 0.00007 0.00195 0.00004 0.00197 -2.12213 D53 -0.13160 0.00004 0.00113 0.00006 0.00118 -0.13041 D54 2.16776 0.00005 0.00113 0.00015 0.00126 2.16902 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.003428 0.001800 NO RMS Displacement 0.000905 0.001200 YES Predicted change in Energy=-7.065050D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.702278 -2.064439 -0.030853 2 6 0 -3.284047 -2.065285 -0.084552 3 6 0 -2.584537 -0.860860 -0.112988 4 6 0 -3.294416 0.348343 -0.088103 5 6 0 -4.689122 0.349235 -0.035432 6 6 0 -5.400387 -0.859072 -0.006517 7 6 0 -5.342386 -3.410215 -0.004566 8 6 0 -2.645355 -3.411874 -0.106421 9 1 0 -1.496917 -0.856096 -0.154165 10 1 0 -2.749564 1.291452 -0.110255 11 1 0 -5.232882 1.293050 -0.016413 12 1 0 -6.488034 -0.852931 0.034482 13 1 0 -5.978579 -3.542249 0.895349 14 1 0 -1.943245 -3.544084 0.743144 15 16 0 -3.994200 -4.571097 -0.053417 16 1 0 -6.044348 -3.545091 -0.853590 17 1 0 -2.009274 -3.547629 -1.005762 18 8 0 -4.041490 -5.308629 -1.296820 19 8 0 -3.947828 -5.304852 1.192201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419248 0.000000 3 C 2.437248 1.393112 0.000000 4 C 2.794078 2.413652 1.402398 0.000000 5 C 2.413714 2.794021 2.428913 1.395700 0.000000 6 C 1.393147 2.437198 2.817862 2.428913 1.402404 7 C 1.490484 2.460080 3.757219 4.281112 3.815910 8 C 2.460127 1.490540 2.551747 3.815868 4.281117 9 H 3.427775 2.158893 1.088409 2.164726 3.414248 10 H 3.883478 3.399119 2.158631 1.089407 2.157604 11 H 3.399188 3.883428 3.415024 2.157606 1.089415 12 H 2.158922 3.427754 3.906289 3.414276 2.164758 13 H 2.161184 3.225233 4.441408 4.827899 4.203891 14 H 3.225010 2.160944 2.888582 4.203287 4.827417 15 S 2.604845 2.604684 3.969453 4.969083 4.969195 16 H 2.161106 3.224982 4.441158 4.827725 4.203784 17 H 3.225302 2.161255 2.889066 4.203842 4.827906 18 O 3.544584 3.544375 4.827713 5.832704 5.832833 19 O 3.544761 3.544784 4.828161 5.833072 5.833120 6 7 8 9 10 6 C 0.000000 7 C 2.551804 0.000000 8 C 3.757258 2.698954 0.000000 9 H 3.906262 4.618824 2.802355 0.000000 10 H 3.415022 5.370248 4.704482 2.486566 0.000000 11 H 2.158653 4.704554 5.370262 4.312219 2.485091 12 H 1.088437 2.802451 4.618899 4.994681 4.312248 13 H 2.889137 1.109964 3.482947 5.329370 5.899359 14 H 4.441072 3.482981 1.110045 2.868737 4.976027 15 S 3.969722 1.779786 1.779323 4.477478 5.993482 16 H 2.889104 1.109858 3.482695 5.329073 5.899178 17 H 4.441450 3.482946 1.109884 2.869161 4.976612 18 O 4.828047 2.639360 2.638924 5.254099 6.829207 19 O 4.828231 2.639449 2.639360 5.254626 6.829601 11 12 13 14 15 11 H 0.000000 12 H 2.486610 0.000000 13 H 4.976694 2.869332 0.000000 14 H 5.898856 5.329129 4.038204 0.000000 15 S 5.993657 4.477911 2.428260 2.428103 0.000000 16 H 4.976640 2.869365 1.750178 4.400979 2.428183 17 H 5.899376 5.329427 4.401094 1.750156 2.427834 18 O 6.829423 5.254634 3.417311 3.417266 1.446457 19 O 6.829671 5.254764 2.705335 2.705607 1.446413 16 17 18 19 16 H 0.000000 17 H 4.037944 0.000000 18 O 2.705173 2.704761 0.000000 19 O 3.417223 3.417143 2.490785 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 0.698739 0.709721 0.000026 2 6 0 0.698674 -0.709527 0.000003 3 6 0 1.903485 -1.408950 0.000055 4 6 0 3.112299 -0.697973 0.000096 5 6 0 3.112424 0.697727 -0.000017 6 6 0 1.903725 1.408913 -0.000043 7 6 0 -0.647390 1.349625 -0.000164 8 6 0 -0.647566 -1.349330 0.000053 9 1 0 1.908848 -2.497346 0.000050 10 1 0 4.055709 -1.242754 0.000142 11 1 0 4.055941 1.242337 0.000001 12 1 0 1.909267 2.497335 -0.000198 13 1 0 -0.781255 2.019323 0.874824 14 1 0 -0.780870 -2.018880 0.875343 15 16 0 -1.807532 -0.000083 0.000068 16 1 0 -0.781171 2.018901 -0.875353 17 1 0 -0.781490 -2.019043 -0.874813 18 8 0 -2.542983 -0.000257 -1.245464 19 8 0 -2.543369 0.000284 1.245321 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276320 0.6758115 0.5999663 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 340.9526338419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000056 -0.000007 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) = -0.101645090124 A.U. after 11 cycles NFock= 10 Conv=0.63D-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 0.000029531 -0.000004946 -0.000020763 2 6 -0.000038467 -0.000047194 -0.000007618 3 6 0.000022523 0.000061143 -0.000000512 4 6 0.000042494 -0.000006290 -0.000009165 5 6 -0.000047023 -0.000016817 0.000013777 6 6 -0.000025204 0.000038876 -0.000002432 7 6 0.000051951 -0.000106978 0.000055963 8 6 0.000096386 0.000010322 0.000098109 9 1 0.000011686 -0.000006186 -0.000000240 10 1 -0.000000822 0.000008471 0.000000901 11 1 0.000001382 0.000003911 -0.000003109 12 1 0.000002792 -0.000006038 0.000003765 13 1 0.000024117 0.000010016 -0.000009078 14 1 -0.000031806 -0.000012244 -0.000020164 15 16 -0.000144158 0.000035343 -0.000062059 16 1 -0.000005824 0.000002503 -0.000031441 17 1 -0.000000054 0.000015117 -0.000037143 18 8 -0.000002821 0.000002695 0.000007931 19 8 0.000013319 0.000018297 0.000023279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144158 RMS 0.000038552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109903 RMS 0.000017128 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 12 13 14 15 16 17 DE= -1.04D-06 DEPred=-7.07D-07 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 8.34D-03 DXNew= 2.4683D+00 2.5009D-02 Trust test= 1.48D+00 RLast= 8.34D-03 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00114 0.00597 0.01393 0.01773 0.01898 Eigenvalues --- 0.02072 0.02113 0.02151 0.02158 0.02282 Eigenvalues --- 0.02920 0.03661 0.07101 0.07728 0.07967 Eigenvalues --- 0.08313 0.08989 0.09908 0.11231 0.12091 Eigenvalues --- 0.12396 0.14863 0.15841 0.16000 0.16013 Eigenvalues --- 0.16037 0.22001 0.22488 0.22709 0.24113 Eigenvalues --- 0.24533 0.29139 0.32140 0.33655 0.33749 Eigenvalues --- 0.33827 0.33916 0.34690 0.35139 0.36750 Eigenvalues --- 0.37044 0.37283 0.39640 0.40839 0.42943 Eigenvalues --- 0.44569 0.47151 0.47724 0.53889 0.59436 Eigenvalues --- 1.10531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.16116103D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20686 -0.16046 -0.10484 0.10362 -0.04517 Iteration 1 RMS(Cart)= 0.00014871 RMS(Int)= 0.00000612 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68199 0.00000 -0.00010 0.00004 -0.00005 2.68194 R2 2.63267 0.00003 0.00007 0.00002 0.00009 2.63276 R3 2.81661 0.00002 0.00006 0.00001 0.00008 2.81669 R4 2.63260 0.00006 0.00002 0.00015 0.00017 2.63277 R5 2.81671 0.00001 0.00002 0.00006 0.00009 2.81680 R6 2.65015 0.00000 -0.00007 0.00002 -0.00004 2.65010 R7 2.05680 0.00001 -0.00002 0.00005 0.00003 2.05683 R8 2.63749 0.00005 0.00004 0.00011 0.00015 2.63764 R9 2.05868 0.00001 0.00000 0.00002 0.00002 2.05871 R10 2.65016 -0.00001 -0.00004 -0.00004 -0.00007 2.65009 R11 2.05870 0.00000 0.00000 0.00000 0.00001 2.05870 R12 2.05685 0.00000 -0.00001 -0.00001 -0.00002 2.05683 R13 2.09753 -0.00002 -0.00010 -0.00001 -0.00012 2.09741 R14 3.36331 -0.00011 -0.00014 -0.00008 -0.00022 3.36309 R15 2.09733 0.00003 0.00007 0.00005 0.00012 2.09745 R16 2.09768 -0.00003 -0.00009 -0.00006 -0.00015 2.09753 R17 3.36243 0.00005 -0.00006 0.00006 -0.00001 3.36242 R18 2.09738 0.00003 0.00004 0.00008 0.00012 2.09749 R19 2.73341 -0.00001 0.00000 -0.00002 -0.00002 2.73339 R20 2.73332 0.00001 0.00002 0.00001 0.00003 2.73335 A1 2.09661 0.00001 0.00004 0.00002 0.00006 2.09667 A2 2.01450 0.00000 0.00003 0.00000 0.00002 2.01452 A3 2.17208 -0.00001 -0.00007 -0.00002 -0.00008 2.17199 A4 2.09673 0.00000 0.00000 -0.00002 -0.00001 2.09671 A5 2.01450 -0.00001 0.00001 0.00001 0.00000 2.01449 A6 2.17196 0.00001 -0.00001 0.00001 0.00002 2.17198 A7 2.08395 -0.00001 -0.00001 -0.00002 -0.00004 2.08391 A8 2.10170 0.00000 -0.00004 -0.00001 -0.00005 2.10165 A9 2.09754 0.00001 0.00006 0.00004 0.00009 2.09763 A10 2.10255 0.00000 0.00002 -0.00001 0.00001 2.10257 A11 2.08624 0.00001 0.00003 0.00003 0.00006 2.08630 A12 2.09439 -0.00001 -0.00005 -0.00002 -0.00007 2.09431 A13 2.10255 0.00001 0.00000 0.00003 0.00003 2.10257 A14 2.09438 -0.00001 -0.00005 -0.00002 -0.00007 2.09431 A15 2.08626 0.00000 0.00005 0.00000 0.00004 2.08630 A16 2.08398 0.00000 -0.00005 0.00000 -0.00005 2.08394 A17 2.10166 0.00000 0.00000 -0.00005 -0.00004 2.10162 A18 2.09754 0.00001 0.00004 0.00005 0.00009 2.09763 A19 1.94750 -0.00001 0.00006 -0.00008 -0.00001 1.94749 A20 1.83706 0.00001 -0.00002 0.00000 -0.00004 1.83702 A21 1.94750 0.00000 -0.00025 0.00004 -0.00021 1.94730 A22 1.95934 0.00000 0.00004 0.00001 0.00006 1.95939 A23 1.81651 0.00001 0.00013 0.00008 0.00021 1.81672 A24 1.95934 -0.00001 0.00003 -0.00005 -0.00001 1.95932 A25 1.94701 0.00002 0.00016 0.00007 0.00024 1.94725 A26 1.83725 -0.00002 0.00000 -0.00006 -0.00009 1.83716 A27 1.94762 -0.00001 -0.00037 0.00001 -0.00035 1.94726 A28 1.95961 0.00000 -0.00002 -0.00007 -0.00008 1.95953 A29 1.81635 0.00001 0.00016 0.00011 0.00027 1.81662 A30 1.95941 0.00001 0.00006 -0.00006 0.00001 1.95942 A31 1.72147 0.00002 0.00009 0.00005 0.00011 1.72158 A32 1.90859 -0.00001 -0.00001 0.00001 0.00001 1.90860 A33 1.90873 0.00000 -0.00006 -0.00001 -0.00006 1.90867 A34 1.90855 0.00001 0.00001 0.00005 0.00006 1.90861 A35 1.90906 -0.00003 -0.00012 -0.00012 -0.00023 1.90883 A36 2.07450 0.00001 0.00009 0.00002 0.00010 2.07460 D1 0.00012 0.00000 0.00003 -0.00015 -0.00013 -0.00001 D2 -3.14157 0.00000 0.00012 -0.00011 0.00001 -3.14156 D3 3.14150 0.00000 0.00003 0.00001 0.00004 3.14153 D4 -0.00019 0.00000 0.00012 0.00005 0.00017 -0.00002 D5 -0.00010 0.00000 0.00006 0.00011 0.00016 0.00006 D6 3.14141 0.00000 0.00025 -0.00002 0.00023 -3.14155 D7 -3.14145 -0.00001 0.00006 -0.00007 -0.00002 -3.14147 D8 0.00005 0.00000 0.00025 -0.00020 0.00005 0.00010 D9 2.12986 -0.00001 0.00002 -0.00014 -0.00012 2.12974 D10 0.00025 -0.00001 -0.00005 -0.00011 -0.00015 0.00009 D11 -2.12937 0.00000 0.00007 -0.00006 0.00001 -2.12936 D12 -1.01196 0.00000 0.00002 0.00003 0.00005 -1.01191 D13 -3.14157 0.00000 -0.00005 0.00007 0.00002 -3.14155 D14 1.01200 0.00000 0.00007 0.00011 0.00018 1.01218 D15 -0.00003 0.00000 -0.00005 0.00000 -0.00005 -0.00008 D16 3.14158 0.00000 -0.00027 0.00022 -0.00005 3.14153 D17 -3.14151 0.00000 -0.00015 -0.00005 -0.00020 3.14147 D18 0.00010 0.00000 -0.00037 0.00017 -0.00020 -0.00010 D19 -2.12974 0.00001 -0.00019 0.00011 -0.00008 -2.12982 D20 0.00004 0.00001 -0.00013 0.00003 -0.00010 -0.00006 D21 2.12992 0.00000 -0.00027 -0.00008 -0.00034 2.12957 D22 1.01175 0.00001 -0.00010 0.00016 0.00006 1.01181 D23 3.14152 0.00000 -0.00003 0.00007 0.00004 3.14157 D24 -1.01178 0.00000 -0.00017 -0.00003 -0.00020 -1.01198 D25 -0.00008 0.00000 -0.00002 0.00021 0.00019 0.00010 D26 3.14159 0.00000 0.00004 0.00003 0.00007 -3.14153 D27 3.14149 0.00000 0.00020 -0.00002 0.00019 -3.14151 D28 -0.00002 0.00000 0.00026 -0.00019 0.00007 0.00005 D29 0.00011 0.00000 0.00011 -0.00026 -0.00015 -0.00005 D30 -3.14158 0.00000 0.00005 -0.00003 0.00001 -3.14156 D31 -3.14156 0.00000 0.00004 -0.00008 -0.00004 3.14158 D32 -0.00006 0.00000 -0.00001 0.00014 0.00013 0.00007 D33 -0.00002 0.00000 -0.00012 0.00010 -0.00002 -0.00004 D34 -3.14152 0.00000 -0.00032 0.00023 -0.00009 3.14158 D35 -3.14152 0.00000 -0.00007 -0.00012 -0.00019 3.14148 D36 0.00016 0.00000 -0.00026 0.00001 -0.00026 -0.00009 D37 -0.00020 0.00001 -0.00002 0.00010 0.00008 -0.00012 D38 -1.99188 0.00000 -0.00007 0.00003 -0.00004 -1.99192 D39 1.99210 -0.00001 -0.00013 0.00000 -0.00014 1.99196 D40 -2.12212 0.00002 -0.00011 0.00019 0.00009 -2.12203 D41 2.16938 0.00000 -0.00016 0.00011 -0.00004 2.16934 D42 -0.12983 -0.00001 -0.00022 0.00008 -0.00013 -0.12996 D43 2.12174 0.00001 -0.00032 0.00012 -0.00021 2.12153 D44 0.13005 -0.00001 -0.00037 0.00004 -0.00033 0.12972 D45 -2.16915 -0.00002 -0.00043 0.00001 -0.00043 -2.16958 D46 0.00010 -0.00001 0.00008 -0.00008 0.00001 0.00011 D47 1.99182 -0.00001 0.00012 -0.00003 0.00008 1.99190 D48 -1.99193 0.00000 0.00015 -0.00006 0.00009 -1.99184 D49 2.12170 0.00000 0.00027 -0.00007 0.00019 2.12189 D50 -2.16977 0.00000 0.00030 -0.00002 0.00027 -2.16949 D51 0.12967 0.00000 0.00033 -0.00005 0.00028 0.12995 D52 -2.12213 0.00001 0.00050 -0.00002 0.00049 -2.12164 D53 -0.13041 0.00001 0.00053 0.00003 0.00057 -0.12984 D54 2.16902 0.00001 0.00056 0.00001 0.00057 2.16960 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000697 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-5.756116D-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) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.4905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4024 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3957 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -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) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7798 -DE/DX = -0.0001 ! ! R15 R(7,16) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7793 -DE/DX = 0.0001 ! ! R18 R(8,17) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4465 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.127 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4222 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4508 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1336 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4221 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4443 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4014 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4186 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.18 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4675 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5329 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9996 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.467 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9992 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5338 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4035 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4162 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1804 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5835 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2559 -DE/DX = 0.0 ! ! A21 A(1,7,16) 111.5838 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2617 -DE/DX = 0.0 ! ! A23 A(13,7,16) 104.0783 -DE/DX = 0.0 ! ! A24 A(15,7,16) 112.2618 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5552 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2666 -DE/DX = 0.0 ! ! A27 A(2,8,17) 111.5902 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2772 -DE/DX = 0.0 ! ! A29 A(14,8,17) 104.0695 -DE/DX = 0.0 ! ! A30 A(15,8,17) 112.2657 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6332 -DE/DX = 0.0 ! ! A32 A(7,15,18) 109.3543 -DE/DX = 0.0 ! ! A33 A(7,15,19) 109.3619 -DE/DX = 0.0 ! ! A34 A(8,15,18) 109.3518 -DE/DX = 0.0 ! ! A35 A(8,15,19) 109.3811 -DE/DX = 0.0 ! ! A36 A(18,15,19) 118.8599 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0069 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9987 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9945 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0112 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0056 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0105 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.992 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0031 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0319 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0143 -DE/DX = 0.0 ! ! D11 D(2,1,7,16) -122.0037 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9812 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -179.9988 -DE/DX = 0.0 ! ! D14 D(6,1,7,16) 57.9833 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0017 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.9992 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 180.0045 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0055 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0252 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.002 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 122.0352 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9688 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 179.9961 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -57.9708 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0048 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -180.0003 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0057 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0012 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0062 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.9991 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0016 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0036 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0009 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.004 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0044 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0093 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -0.0112 -DE/DX = 0.0 ! ! D38 D(1,7,15,18) -114.1264 -DE/DX = 0.0 ! ! D39 D(1,7,15,19) 114.1388 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5886 -DE/DX = 0.0 ! ! D41 D(13,7,15,18) 124.2963 -DE/DX = 0.0 ! ! D42 D(13,7,15,19) -7.4385 -DE/DX = 0.0 ! ! D43 D(16,7,15,8) 121.5666 -DE/DX = 0.0 ! ! D44 D(16,7,15,18) 7.4514 -DE/DX = 0.0 ! ! D45 D(16,7,15,19) -124.2834 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 0.0057 -DE/DX = 0.0 ! ! D47 D(2,8,15,18) 114.1228 -DE/DX = 0.0 ! ! D48 D(2,8,15,19) -114.1293 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5644 -DE/DX = 0.0 ! ! D50 D(14,8,15,18) -124.3185 -DE/DX = 0.0 ! ! D51 D(14,8,15,19) 7.4294 -DE/DX = 0.0 ! ! D52 D(17,8,15,7) -121.5891 -DE/DX = 0.0 ! ! D53 D(17,8,15,18) -7.472 -DE/DX = 0.0 ! ! D54 D(17,8,15,19) 124.2759 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.702278 -2.064439 -0.030853 2 6 0 -3.284047 -2.065285 -0.084552 3 6 0 -2.584537 -0.860860 -0.112988 4 6 0 -3.294416 0.348343 -0.088103 5 6 0 -4.689122 0.349235 -0.035432 6 6 0 -5.400387 -0.859072 -0.006517 7 6 0 -5.342386 -3.410215 -0.004566 8 6 0 -2.645355 -3.411874 -0.106421 9 1 0 -1.496917 -0.856096 -0.154165 10 1 0 -2.749564 1.291452 -0.110255 11 1 0 -5.232882 1.293050 -0.016413 12 1 0 -6.488034 -0.852931 0.034482 13 1 0 -5.978579 -3.542249 0.895349 14 1 0 -1.943245 -3.544084 0.743144 15 16 0 -3.994200 -4.571097 -0.053417 16 1 0 -6.044348 -3.545091 -0.853590 17 1 0 -2.009274 -3.547629 -1.005762 18 8 0 -4.041490 -5.308629 -1.296820 19 8 0 -3.947828 -5.304852 1.192201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419248 0.000000 3 C 2.437248 1.393112 0.000000 4 C 2.794078 2.413652 1.402398 0.000000 5 C 2.413714 2.794021 2.428913 1.395700 0.000000 6 C 1.393147 2.437198 2.817862 2.428913 1.402404 7 C 1.490484 2.460080 3.757219 4.281112 3.815910 8 C 2.460127 1.490540 2.551747 3.815868 4.281117 9 H 3.427775 2.158893 1.088409 2.164726 3.414248 10 H 3.883478 3.399119 2.158631 1.089407 2.157604 11 H 3.399188 3.883428 3.415024 2.157606 1.089415 12 H 2.158922 3.427754 3.906289 3.414276 2.164758 13 H 2.161184 3.225233 4.441408 4.827899 4.203891 14 H 3.225010 2.160944 2.888582 4.203287 4.827417 15 S 2.604845 2.604684 3.969453 4.969083 4.969195 16 H 2.161106 3.224982 4.441158 4.827725 4.203784 17 H 3.225302 2.161255 2.889066 4.203842 4.827906 18 O 3.544584 3.544375 4.827713 5.832704 5.832833 19 O 3.544761 3.544784 4.828161 5.833072 5.833120 6 7 8 9 10 6 C 0.000000 7 C 2.551804 0.000000 8 C 3.757258 2.698954 0.000000 9 H 3.906262 4.618824 2.802355 0.000000 10 H 3.415022 5.370248 4.704482 2.486566 0.000000 11 H 2.158653 4.704554 5.370262 4.312219 2.485091 12 H 1.088437 2.802451 4.618899 4.994681 4.312248 13 H 2.889137 1.109964 3.482947 5.329370 5.899359 14 H 4.441072 3.482981 1.110045 2.868737 4.976027 15 S 3.969722 1.779786 1.779323 4.477478 5.993482 16 H 2.889104 1.109858 3.482695 5.329073 5.899178 17 H 4.441450 3.482946 1.109884 2.869161 4.976612 18 O 4.828047 2.639360 2.638924 5.254099 6.829207 19 O 4.828231 2.639449 2.639360 5.254626 6.829601 11 12 13 14 15 11 H 0.000000 12 H 2.486610 0.000000 13 H 4.976694 2.869332 0.000000 14 H 5.898856 5.329129 4.038204 0.000000 15 S 5.993657 4.477911 2.428260 2.428103 0.000000 16 H 4.976640 2.869365 1.750178 4.400979 2.428183 17 H 5.899376 5.329427 4.401094 1.750156 2.427834 18 O 6.829423 5.254634 3.417311 3.417266 1.446457 19 O 6.829671 5.254764 2.705335 2.705607 1.446413 16 17 18 19 16 H 0.000000 17 H 4.037944 0.000000 18 O 2.705173 2.704761 0.000000 19 O 3.417223 3.417143 2.490785 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 0.698739 0.709721 0.000026 2 6 0 0.698674 -0.709527 0.000003 3 6 0 1.903485 -1.408950 0.000055 4 6 0 3.112299 -0.697973 0.000096 5 6 0 3.112424 0.697727 -0.000017 6 6 0 1.903725 1.408913 -0.000043 7 6 0 -0.647390 1.349625 -0.000164 8 6 0 -0.647566 -1.349330 0.000053 9 1 0 1.908848 -2.497346 0.000050 10 1 0 4.055709 -1.242754 0.000142 11 1 0 4.055941 1.242337 0.000001 12 1 0 1.909267 2.497335 -0.000198 13 1 0 -0.781255 2.019323 0.874824 14 1 0 -0.780870 -2.018880 0.875343 15 16 0 -1.807532 -0.000083 0.000068 16 1 0 -0.781171 2.018901 -0.875353 17 1 0 -0.781490 -2.019043 -0.874813 18 8 0 -2.542983 -0.000257 -1.245464 19 8 0 -2.543369 0.000284 1.245321 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276320 0.6758115 0.5999663 ********************************************************************** 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 -- -0.91463 -0.89283 -0.79311 -0.76059 -0.72278 Alpha occ. eigenvalues -- -0.64536 -0.59844 -0.59572 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54853 -0.53902 -0.53414 -0.52355 -0.52252 Alpha occ. eigenvalues -- -0.48034 -0.47608 -0.45928 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00754 -0.00747 0.02408 0.07692 0.09669 Alpha virt. eigenvalues -- 0.10708 0.12246 0.13356 0.13876 0.14558 Alpha virt. eigenvalues -- 0.15940 0.16284 0.16478 0.16961 0.17227 Alpha virt. eigenvalues -- 0.17725 0.18794 0.19785 0.20412 0.20670 Alpha virt. eigenvalues -- 0.20947 0.21152 0.21495 0.32221 0.32730 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956899 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956952 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169682 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137223 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137197 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169687 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797059 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797195 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842483 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848857 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848856 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842473 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772911 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772845 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555588 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772911 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772842 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924211 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.924130 Mulliken charges: 1 1 C 0.043101 2 C 0.043048 3 C -0.169682 4 C -0.137223 5 C -0.137197 6 C -0.169687 7 C -0.797059 8 C -0.797195 9 H 0.157517 10 H 0.151143 11 H 0.151144 12 H 0.157527 13 H 0.227089 14 H 0.227155 15 S 2.444412 16 H 0.227089 17 H 0.227158 18 O -0.924211 19 O -0.924130 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043101 2 C 0.043048 3 C -0.012165 4 C 0.013919 5 C 0.013946 6 C -0.012160 7 C -0.342880 8 C -0.342882 15 S 2.444412 18 O -0.924211 19 O -0.924130 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5819 Y= -0.0023 Z= 0.0022 Tot= 5.5819 N-N= 3.409526338419D+02 E-N=-6.097471580579D+02 KE=-3.445639280422D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C8H8O2S1|SR2815|22-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-4.7022783618,-2.0644393249,-0.030853012|C,-3.284 0472362,-2.0652846517,-0.0845517381|C,-2.5845372017,-0.860860255,-0.11 29881313|C,-3.2944161451,0.3483428041,-0.0881029121|C,-4.6891216059,0. 3492347382,-0.0354317792|C,-5.4003868055,-0.8590715137,-0.0065173096|C ,-5.3423861176,-3.4102151367,-0.0045658724|C,-2.6453548607,-3.41187442 7,-0.1064214775|H,-1.4969173943,-0.8560955581,-0.1541649911|H,-2.74956 40497,1.2914515831,-0.1102550705|H,-5.2328824586,1.2930497025,-0.01641 25468|H,-6.4880339218,-0.852931427,0.0344824534|H,-5.9785786269,-3.542 2491407,0.8953489954|H,-1.9432445011,-3.544084052,0.7431439656|S,-3.99 41998822,-4.5710969123,-0.0534173162|H,-6.044348405,-3.5450910078,-0.8 535903955|H,-2.0092740655,-3.5476294088,-1.00576247|O,-4.0414901343,-5 .3086286609,-1.296819539|O,-3.947828316,-5.3048515913,1.192200777||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.1016451|RMSD=6.277e-009|RMSF=3.8 55e-005|Dipole=0.0019976,2.1961006,-0.0028908|PG=C01 [X(C8H8O2S1)]||@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:24:22 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_Product_OptFreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.7022783618,-2.0644393249,-0.030853012 C,0,-3.2840472362,-2.0652846517,-0.0845517381 C,0,-2.5845372017,-0.860860255,-0.1129881313 C,0,-3.2944161451,0.3483428041,-0.0881029121 C,0,-4.6891216059,0.3492347382,-0.0354317792 C,0,-5.4003868055,-0.8590715137,-0.0065173096 C,0,-5.3423861176,-3.4102151367,-0.0045658724 C,0,-2.6453548607,-3.411874427,-0.1064214775 H,0,-1.4969173943,-0.8560955581,-0.1541649911 H,0,-2.7495640497,1.2914515831,-0.1102550705 H,0,-5.2328824586,1.2930497025,-0.0164125468 H,0,-6.4880339218,-0.852931427,0.0344824534 H,0,-5.9785786269,-3.5422491407,0.8953489954 H,0,-1.9432445011,-3.544084052,0.7431439656 S,0,-3.9941998822,-4.5710969123,-0.0534173162 H,0,-6.044348405,-3.5450910078,-0.8535903955 H,0,-2.0092740655,-3.5476294088,-1.00576247 O,0,-4.0414901343,-5.3086286609,-1.296819539 O,0,-3.947828316,-5.3048515913,1.192200777 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) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4024 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3957 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4024 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.11 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7798 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7793 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4465 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.127 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4222 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4508 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1336 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4221 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4443 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4014 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4186 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.18 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4675 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5329 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9996 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.467 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9992 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5338 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4035 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4162 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1804 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5835 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2559 calculate D2E/DX2 analytically ! ! A21 A(1,7,16) 111.5838 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2617 calculate D2E/DX2 analytically ! ! A23 A(13,7,16) 104.0783 calculate D2E/DX2 analytically ! ! A24 A(15,7,16) 112.2618 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.5552 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2666 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 111.5902 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2772 calculate D2E/DX2 analytically ! ! A29 A(14,8,17) 104.0695 calculate D2E/DX2 analytically ! ! A30 A(15,8,17) 112.2657 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6332 calculate D2E/DX2 analytically ! ! A32 A(7,15,18) 109.3543 calculate D2E/DX2 analytically ! ! A33 A(7,15,19) 109.3619 calculate D2E/DX2 analytically ! ! A34 A(8,15,18) 109.3518 calculate D2E/DX2 analytically ! ! A35 A(8,15,19) 109.3811 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 118.8599 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0069 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9987 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9945 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0112 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0056 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9895 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.992 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0031 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0319 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 0.0143 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,16) -122.0037 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9812 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -179.9988 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,16) 57.9833 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0017 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.9992 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9955 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0055 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0252 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.002 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 122.0352 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9688 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 179.9961 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -57.9708 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0048 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9997 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9943 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0012 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0062 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.9991 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9984 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0036 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0009 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.996 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9956 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0093 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -0.0112 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,18) -114.1264 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,19) 114.1388 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.5886 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,18) 124.2963 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,19) -7.4385 calculate D2E/DX2 analytically ! ! D43 D(16,7,15,8) 121.5666 calculate D2E/DX2 analytically ! ! D44 D(16,7,15,18) 7.4514 calculate D2E/DX2 analytically ! ! D45 D(16,7,15,19) -124.2834 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) 0.0057 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,18) 114.1228 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,19) -114.1293 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.5644 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,18) -124.3185 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,19) 7.4294 calculate D2E/DX2 analytically ! ! D52 D(17,8,15,7) -121.5891 calculate D2E/DX2 analytically ! ! D53 D(17,8,15,18) -7.472 calculate D2E/DX2 analytically ! ! D54 D(17,8,15,19) 124.2759 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 -4.702278 -2.064439 -0.030853 2 6 0 -3.284047 -2.065285 -0.084552 3 6 0 -2.584537 -0.860860 -0.112988 4 6 0 -3.294416 0.348343 -0.088103 5 6 0 -4.689122 0.349235 -0.035432 6 6 0 -5.400387 -0.859072 -0.006517 7 6 0 -5.342386 -3.410215 -0.004566 8 6 0 -2.645355 -3.411874 -0.106421 9 1 0 -1.496917 -0.856096 -0.154165 10 1 0 -2.749564 1.291452 -0.110255 11 1 0 -5.232882 1.293050 -0.016413 12 1 0 -6.488034 -0.852931 0.034482 13 1 0 -5.978579 -3.542249 0.895349 14 1 0 -1.943245 -3.544084 0.743144 15 16 0 -3.994200 -4.571097 -0.053417 16 1 0 -6.044348 -3.545091 -0.853590 17 1 0 -2.009274 -3.547629 -1.005762 18 8 0 -4.041490 -5.308629 -1.296820 19 8 0 -3.947828 -5.304852 1.192201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419248 0.000000 3 C 2.437248 1.393112 0.000000 4 C 2.794078 2.413652 1.402398 0.000000 5 C 2.413714 2.794021 2.428913 1.395700 0.000000 6 C 1.393147 2.437198 2.817862 2.428913 1.402404 7 C 1.490484 2.460080 3.757219 4.281112 3.815910 8 C 2.460127 1.490540 2.551747 3.815868 4.281117 9 H 3.427775 2.158893 1.088409 2.164726 3.414248 10 H 3.883478 3.399119 2.158631 1.089407 2.157604 11 H 3.399188 3.883428 3.415024 2.157606 1.089415 12 H 2.158922 3.427754 3.906289 3.414276 2.164758 13 H 2.161184 3.225233 4.441408 4.827899 4.203891 14 H 3.225010 2.160944 2.888582 4.203287 4.827417 15 S 2.604845 2.604684 3.969453 4.969083 4.969195 16 H 2.161106 3.224982 4.441158 4.827725 4.203784 17 H 3.225302 2.161255 2.889066 4.203842 4.827906 18 O 3.544584 3.544375 4.827713 5.832704 5.832833 19 O 3.544761 3.544784 4.828161 5.833072 5.833120 6 7 8 9 10 6 C 0.000000 7 C 2.551804 0.000000 8 C 3.757258 2.698954 0.000000 9 H 3.906262 4.618824 2.802355 0.000000 10 H 3.415022 5.370248 4.704482 2.486566 0.000000 11 H 2.158653 4.704554 5.370262 4.312219 2.485091 12 H 1.088437 2.802451 4.618899 4.994681 4.312248 13 H 2.889137 1.109964 3.482947 5.329370 5.899359 14 H 4.441072 3.482981 1.110045 2.868737 4.976027 15 S 3.969722 1.779786 1.779323 4.477478 5.993482 16 H 2.889104 1.109858 3.482695 5.329073 5.899178 17 H 4.441450 3.482946 1.109884 2.869161 4.976612 18 O 4.828047 2.639360 2.638924 5.254099 6.829207 19 O 4.828231 2.639449 2.639360 5.254626 6.829601 11 12 13 14 15 11 H 0.000000 12 H 2.486610 0.000000 13 H 4.976694 2.869332 0.000000 14 H 5.898856 5.329129 4.038204 0.000000 15 S 5.993657 4.477911 2.428260 2.428103 0.000000 16 H 4.976640 2.869365 1.750178 4.400979 2.428183 17 H 5.899376 5.329427 4.401094 1.750156 2.427834 18 O 6.829423 5.254634 3.417311 3.417266 1.446457 19 O 6.829671 5.254764 2.705335 2.705607 1.446413 16 17 18 19 16 H 0.000000 17 H 4.037944 0.000000 18 O 2.705173 2.704761 0.000000 19 O 3.417223 3.417143 2.490785 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 0.698739 0.709721 0.000026 2 6 0 0.698674 -0.709527 0.000003 3 6 0 1.903485 -1.408950 0.000055 4 6 0 3.112299 -0.697973 0.000096 5 6 0 3.112424 0.697727 -0.000017 6 6 0 1.903725 1.408913 -0.000043 7 6 0 -0.647390 1.349625 -0.000164 8 6 0 -0.647566 -1.349330 0.000053 9 1 0 1.908848 -2.497346 0.000050 10 1 0 4.055709 -1.242754 0.000142 11 1 0 4.055941 1.242337 0.000001 12 1 0 1.909267 2.497335 -0.000198 13 1 0 -0.781255 2.019323 0.874824 14 1 0 -0.780870 -2.018880 0.875343 15 16 0 -1.807532 -0.000083 0.000068 16 1 0 -0.781171 2.018901 -0.875353 17 1 0 -0.781490 -2.019043 -0.874813 18 8 0 -2.542983 -0.000257 -1.245464 19 8 0 -2.543369 0.000284 1.245321 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276320 0.6758115 0.5999663 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 340.9526338419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_Product_OptFreq_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) = -0.101645090123 A.U. after 2 cycles NFock= 1 Conv=0.20D-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= 47 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 26 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=2.52D-09 Max=1.67D-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 -- -0.91463 -0.89283 -0.79311 -0.76059 -0.72278 Alpha occ. eigenvalues -- -0.64536 -0.59844 -0.59572 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54853 -0.53902 -0.53414 -0.52355 -0.52252 Alpha occ. eigenvalues -- -0.48034 -0.47608 -0.45928 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00754 -0.00747 0.02408 0.07692 0.09669 Alpha virt. eigenvalues -- 0.10708 0.12246 0.13356 0.13876 0.14558 Alpha virt. eigenvalues -- 0.15940 0.16284 0.16478 0.16961 0.17227 Alpha virt. eigenvalues -- 0.17725 0.18794 0.19785 0.20412 0.20670 Alpha virt. eigenvalues -- 0.20947 0.21152 0.21495 0.32221 0.32730 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956899 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956952 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169682 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137223 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137197 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169687 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797059 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797195 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842483 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848857 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848856 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842473 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772911 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772845 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555588 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772911 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772842 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924211 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.924130 Mulliken charges: 1 1 C 0.043101 2 C 0.043048 3 C -0.169682 4 C -0.137223 5 C -0.137197 6 C -0.169687 7 C -0.797059 8 C -0.797195 9 H 0.157517 10 H 0.151143 11 H 0.151144 12 H 0.157527 13 H 0.227089 14 H 0.227155 15 S 2.444412 16 H 0.227089 17 H 0.227158 18 O -0.924211 19 O -0.924130 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043101 2 C 0.043048 3 C -0.012165 4 C 0.013919 5 C 0.013946 6 C -0.012160 7 C -0.342880 8 C -0.342882 15 S 2.444412 18 O -0.924211 19 O -0.924130 APT charges: 1 1 C 0.135182 2 C 0.135174 3 C -0.190070 4 C -0.187434 5 C -0.187293 6 C -0.190138 7 C -1.152441 8 C -1.152806 9 H 0.187798 10 H 0.190317 11 H 0.190316 12 H 0.187812 13 H 0.271789 14 H 0.271863 15 S 3.461587 16 H 0.271790 17 H 0.271903 18 O -1.257625 19 O -1.257640 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135182 2 C 0.135174 3 C -0.002272 4 C 0.002883 5 C 0.003023 6 C -0.002326 7 C -0.608862 8 C -0.609040 15 S 3.461587 18 O -1.257625 19 O -1.257640 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5819 Y= -0.0023 Z= 0.0022 Tot= 5.5819 N-N= 3.409526338419D+02 E-N=-6.097471580579D+02 KE=-3.445639281165D+01 Exact polarizability: 112.855 0.004 89.452 -0.003 0.000 42.429 Approx polarizability: 83.517 0.003 79.038 -0.002 0.001 32.953 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 --- -4.0659 -1.0038 -0.7254 -0.0094 0.1786 0.4929 Low frequencies --- 51.5691 127.7513 230.4088 Diagonal vibrational polarizability: 47.8204381 41.0278672 108.8614423 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 -- 51.5684 127.7513 230.4088 Red. masses -- 5.0462 3.8454 3.5018 Frc consts -- 0.0079 0.0370 0.1095 IR Inten -- 7.7799 0.0000 12.2156 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 1 0.01 -0.14 -0.33 -0.07 0.13 0.23 0.15 -0.13 -0.19 17 1 0.01 0.14 -0.33 0.07 0.13 -0.23 0.15 0.13 -0.19 18 8 -0.23 0.00 0.13 0.00 0.18 0.00 -0.08 0.00 -0.01 19 8 0.23 0.00 0.13 0.00 -0.18 0.00 0.08 0.00 -0.01 4 5 6 A A A Frequencies -- 263.3529 298.7529 299.2674 Red. masses -- 3.2580 10.8030 5.8839 Frc consts -- 0.1331 0.5681 0.3105 IR Inten -- 0.0000 13.1314 20.9131 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 0.02 0.25 0.00 2 6 0.00 0.00 -0.03 0.16 0.03 0.00 -0.03 0.25 0.00 3 6 0.00 0.00 0.02 0.19 0.04 0.00 -0.17 0.04 0.00 4 6 0.00 0.00 0.04 0.23 -0.01 0.00 -0.08 -0.16 0.00 5 6 0.00 0.00 -0.04 0.24 -0.01 0.00 0.06 -0.16 0.00 6 6 0.00 0.00 -0.02 0.22 -0.03 0.00 0.16 0.04 0.00 7 6 0.00 0.00 0.18 0.08 -0.11 0.00 -0.05 0.16 0.00 8 6 0.00 0.00 -0.18 0.09 0.13 0.00 0.05 0.15 0.00 9 1 0.00 0.00 0.03 0.19 0.03 0.00 -0.38 0.04 0.00 10 1 0.00 0.00 0.09 0.21 -0.04 0.00 -0.15 -0.28 0.00 11 1 0.00 0.00 -0.09 0.23 0.00 0.00 0.13 -0.28 0.00 12 1 0.00 0.00 -0.03 0.24 -0.03 0.00 0.37 0.04 0.00 13 1 0.03 -0.24 0.38 0.09 -0.10 0.00 -0.11 0.14 0.00 14 1 -0.03 -0.24 -0.38 0.11 0.12 0.00 0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.01 0.01 0.00 16 1 -0.03 0.24 0.38 0.09 -0.11 0.00 -0.11 0.14 0.00 17 1 0.03 0.24 -0.38 0.11 0.12 0.00 0.10 0.13 0.00 18 8 0.00 -0.22 0.00 -0.42 -0.02 0.16 0.02 -0.23 -0.01 19 8 0.00 0.22 0.00 -0.42 -0.02 -0.16 0.02 -0.23 0.01 7 8 9 A A A Frequencies -- 324.9088 403.9005 450.0087 Red. masses -- 2.6821 2.5577 6.7348 Frc consts -- 0.1668 0.2458 0.8036 IR Inten -- 7.9653 14.2575 151.1812 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 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 17 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 18 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 19 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 10 11 12 A A A Frequencies -- 454.9414 495.8884 535.1833 Red. masses -- 2.3522 12.6018 6.0897 Frc consts -- 0.2868 1.8258 1.0277 IR Inten -- 0.0006 151.6542 0.4641 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 0.11 0.00 0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 -0.12 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 1 0.10 -0.13 -0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 17 1 -0.10 -0.13 0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 18 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 19 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 586.9432 637.9244 796.5127 Red. masses -- 6.5188 2.5558 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9956 0.0000 43.6995 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 1 -0.16 0.21 0.02 0.18 -0.22 -0.15 -0.06 0.09 0.06 17 1 -0.16 -0.21 0.02 -0.18 -0.22 0.15 -0.06 -0.09 0.06 18 8 -0.01 0.00 0.09 0.00 -0.01 0.00 0.01 0.00 0.01 19 8 -0.01 0.00 -0.09 0.00 0.01 0.00 -0.01 0.00 0.01 16 17 18 A A A Frequencies -- 797.8535 824.5993 850.0024 Red. masses -- 4.5351 5.8587 6.3757 Frc consts -- 1.7009 2.3471 2.7141 IR Inten -- 38.4504 12.0491 198.6680 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 -0.02 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 0.04 -0.06 0.00 -0.15 0.22 0.00 0.09 -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 0.10 0.00 12 1 0.03 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 -0.26 0.27 0.03 15 16 -0.12 0.00 0.00 0.00 0.05 0.00 0.00 -0.25 0.00 16 1 0.26 0.32 0.02 0.20 -0.13 -0.02 0.25 0.27 0.03 17 1 0.26 -0.32 0.02 -0.20 -0.13 0.02 -0.25 0.27 -0.03 18 8 -0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 0.02 0.00 19 8 -0.04 0.00 0.07 0.00 -0.02 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 874.5891 885.0696 900.1551 Red. masses -- 1.4868 2.9396 1.8410 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 11.7787 61.7742 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 0.08 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 1 0.07 0.32 0.16 0.37 -0.08 -0.03 -0.06 -0.39 -0.18 17 1 -0.06 0.32 -0.16 0.37 0.08 -0.03 -0.06 0.39 -0.18 18 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 22 23 24 A A A Frequencies -- 913.1974 956.4540 983.6054 Red. masses -- 1.4435 1.4839 1.6450 Frc consts -- 0.7092 0.7998 0.9377 IR Inten -- 0.0002 1.9741 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 0.08 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 -0.09 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 1 0.16 0.21 0.09 0.17 0.10 0.03 0.07 0.02 0.00 17 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 -0.07 0.02 0.00 18 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1028.4906 1036.0392 1052.3756 Red. masses -- 15.6106 1.2136 1.1908 Frc consts -- 9.7290 0.7675 0.7770 IR Inten -- 438.7323 93.1709 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 1 0.12 -0.07 -0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 17 1 0.12 0.07 -0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 18 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1076.4679 1136.9080 1146.4579 Red. masses -- 3.4447 1.4856 1.5237 Frc consts -- 2.3518 1.1313 1.1800 IR Inten -- 76.5773 16.3738 7.7134 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 0.17 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 5 6 0.06 -0.17 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 1 0.00 -0.03 -0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 17 1 0.00 0.03 -0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 18 8 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1185.7030 1204.1726 1209.0547 Red. masses -- 6.3979 1.1302 1.1622 Frc consts -- 5.2996 0.9656 1.0010 IR Inten -- 627.7585 131.0993 29.6428 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 0.00 -0.01 0.00 0.01 -0.02 0.00 5 6 0.00 0.00 0.00 -0.01 -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 -0.15 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 0.11 0.01 0.00 13 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 0.19 0.34 -0.26 14 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 0.19 -0.35 -0.27 15 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 0.19 0.34 0.26 17 1 0.33 -0.26 0.09 0.18 -0.34 0.26 0.19 -0.35 0.27 18 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1219.2261 1232.4730 1246.4246 Red. masses -- 1.1974 1.2298 1.3701 Frc consts -- 1.0488 1.1006 1.2541 IR Inten -- 55.6067 119.8635 291.9568 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 0.26 0.00 11 1 0.15 -0.22 0.00 0.25 -0.44 0.00 0.21 -0.26 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 -0.15 0.18 -0.14 0.16 -0.16 0.39 -0.09 0.15 14 1 -0.40 -0.14 -0.18 -0.14 -0.15 -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 1 0.39 -0.15 -0.18 -0.14 0.16 0.16 0.39 -0.09 -0.15 17 1 -0.40 -0.14 0.18 -0.14 -0.15 0.16 0.39 0.09 -0.15 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1256.1363 1288.6529 1374.4799 Red. masses -- 1.9381 1.5789 3.9676 Frc consts -- 1.8018 1.5448 4.4162 IR Inten -- 51.7943 0.2452 58.0340 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 -0.02 -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 1 0.03 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 17 1 -0.03 0.11 -0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 18 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 19 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 1498.3205 1519.2204 1642.2030 Red. masses -- 5.1513 5.5987 10.3450 Frc consts -- 6.8136 7.6134 16.4375 IR Inten -- 6.1997 78.4330 0.7600 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 0.07 -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 0.08 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 1 0.05 0.03 0.01 0.13 -0.02 -0.02 -0.09 -0.02 0.02 17 1 -0.05 0.03 -0.01 0.13 0.02 -0.02 -0.09 0.02 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1660.1798 2657.8041 2659.1131 Red. masses -- 11.3501 1.0841 1.0853 Frc consts -- 18.4314 4.5118 4.5216 IR Inten -- 2.6662 0.7269 325.4725 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.14 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 0.06 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 -0.06 0.31 0.36 0.07 -0.34 -0.39 14 1 -0.03 0.02 0.03 0.07 0.34 -0.39 0.06 0.30 -0.36 15 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.02 0.03 0.06 -0.30 0.36 -0.07 0.33 -0.39 17 1 -0.03 0.02 -0.03 -0.07 -0.33 -0.39 -0.06 -0.30 -0.36 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2740.1142 2745.4725 2747.2343 Red. masses -- 1.0499 1.0532 1.0691 Frc consts -- 4.6443 4.6771 4.7539 IR Inten -- 266.3128 24.1871 4.3844 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 -0.02 0.01 0.00 0.55 -0.32 0.00 11 1 -0.06 -0.03 0.00 -0.01 -0.01 0.00 -0.55 -0.32 0.00 12 1 0.00 0.13 0.00 0.00 -0.19 0.00 0.00 0.28 0.00 13 1 0.06 -0.29 -0.38 -0.06 0.29 0.38 -0.01 0.05 0.07 14 1 -0.06 -0.29 0.39 -0.06 -0.28 0.38 0.01 0.05 -0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 -0.29 0.39 -0.06 0.29 -0.39 -0.01 0.05 -0.07 17 1 -0.06 -0.30 -0.39 -0.06 -0.29 -0.38 0.01 0.05 0.06 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2753.8633 2758.3289 2767.5850 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7812 4.8065 4.8662 IR Inten -- 88.6245 331.1545 81.6705 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 0.14 0.00 -0.41 0.24 0.00 11 1 0.45 0.26 0.00 0.26 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 1 0.01 -0.05 0.06 -0.01 0.04 -0.05 0.01 -0.06 0.08 17 1 0.01 0.05 0.06 0.01 0.04 0.05 0.01 0.06 0.08 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.004722670.480153008.07073 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00003 Z 0.00000 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) 0.12131 0.03243 0.02879 Rotational constants (GHZ): 2.52763 0.67581 0.59997 Zero-point vibrational energy 357595.7 (Joules/Mol) 85.46743 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.20 183.81 331.51 378.91 429.84 (Kelvin) 430.58 467.47 581.12 647.46 654.56 713.47 770.01 844.48 917.83 1146.00 1147.93 1186.41 1222.96 1258.34 1273.42 1295.12 1313.89 1376.12 1415.19 1479.77 1490.63 1514.13 1548.80 1635.75 1649.50 1705.96 1732.53 1739.56 1754.19 1773.25 1793.32 1807.30 1854.08 1977.57 2155.75 2185.82 2362.76 2388.63 3823.98 3825.87 3942.41 3950.12 3952.65 3962.19 3968.62 3981.93 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= 0.101642 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= -0.000003 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.136 35.997 93.733 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 22.339 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.980 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 0.668 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176982D-46 -46.752072 -107.650623 Total V=0 0.786897D+16 15.895918 36.601704 Vib (Bot) 0.241145D-60 -60.617722 -139.577462 Vib (Bot) 1 0.400809D+01 0.602938 1.388316 Vib (Bot) 2 0.159669D+01 0.203221 0.467933 Vib (Bot) 3 0.854668D+00 -0.068202 -0.157042 Vib (Bot) 4 0.736312D+00 -0.132938 -0.306102 Vib (Bot) 5 0.637015D+00 -0.195850 -0.450962 Vib (Bot) 6 0.635736D+00 -0.196723 -0.452971 Vib (Bot) 7 0.576863D+00 -0.238927 -0.550150 Vib (Bot) 8 0.440024D+00 -0.356523 -0.820925 Vib (Bot) 9 0.381073D+00 -0.418992 -0.964765 Vib (Bot) 10 0.375428D+00 -0.425473 -0.979688 Vib (Bot) 11 0.332639D+00 -0.478027 -1.100697 Vib (Bot) 12 0.297385D+00 -0.526680 -1.212726 Vib (Bot) 13 0.257812D+00 -0.588696 -1.355523 Vib (V=0) 0.107218D+03 2.030268 4.674865 Vib (V=0) 1 0.453916D+01 0.656975 1.512742 Vib (V=0) 2 0.217315D+01 0.337089 0.776176 Vib (V=0) 3 0.149018D+01 0.173239 0.398898 Vib (V=0) 4 0.139003D+01 0.143024 0.329326 Vib (V=0) 5 0.130981D+01 0.117207 0.269880 Vib (V=0) 6 0.130880D+01 0.116874 0.269112 Vib (V=0) 7 0.126339D+01 0.101539 0.233802 Vib (V=0) 8 0.116605D+01 0.066717 0.153621 Vib (V=0) 9 0.112866D+01 0.052564 0.121033 Vib (V=0) 10 0.112526D+01 0.051252 0.118011 Vib (V=0) 11 0.110054D+01 0.041606 0.095801 Vib (V=0) 12 0.108175D+01 0.034129 0.078584 Vib (V=0) 13 0.106255D+01 0.026351 0.060676 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857306D+06 5.933136 13.661550 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029532 -0.000004944 -0.000020763 2 6 -0.000038469 -0.000047195 -0.000007618 3 6 0.000022522 0.000061143 -0.000000510 4 6 0.000042494 -0.000006289 -0.000009166 5 6 -0.000047022 -0.000016818 0.000013777 6 6 -0.000025205 0.000038876 -0.000002432 7 6 0.000051951 -0.000106977 0.000055963 8 6 0.000096389 0.000010321 0.000098109 9 1 0.000011686 -0.000006186 -0.000000240 10 1 -0.000000823 0.000008471 0.000000901 11 1 0.000001381 0.000003911 -0.000003110 12 1 0.000002792 -0.000006038 0.000003765 13 1 0.000024117 0.000010016 -0.000009078 14 1 -0.000031807 -0.000012244 -0.000020164 15 16 -0.000144157 0.000035342 -0.000062059 16 1 -0.000005825 0.000002503 -0.000031440 17 1 -0.000000054 0.000015117 -0.000037144 18 8 -0.000002822 0.000002695 0.000007931 19 8 0.000013318 0.000018297 0.000023279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144157 RMS 0.000038552 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109902 RMS 0.000017128 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 0.02617 0.02738 0.02785 Eigenvalues --- 0.03020 0.03130 0.03165 0.03191 0.05143 Eigenvalues --- 0.05982 0.06201 0.06599 0.07699 0.07736 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 0.21590 0.22425 0.24287 0.25032 Eigenvalues --- 0.25134 0.26294 0.26406 0.27467 0.28072 Eigenvalues --- 0.28309 0.28530 0.36966 0.39099 0.46345 Eigenvalues --- 0.46732 0.51622 0.52345 0.53768 0.54489 Eigenvalues --- 0.68767 Angle between quadratic step and forces= 47.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016459 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68199 0.00000 0.00000 -0.00012 -0.00012 2.68187 R2 2.63267 0.00003 0.00000 0.00013 0.00013 2.63280 R3 2.81661 0.00002 0.00000 0.00013 0.00013 2.81674 R4 2.63260 0.00006 0.00000 0.00020 0.00020 2.63280 R5 2.81671 0.00001 0.00000 0.00003 0.00003 2.81674 R6 2.65015 0.00000 0.00000 -0.00011 -0.00011 2.65004 R7 2.05680 0.00001 0.00000 0.00003 0.00003 2.05683 R8 2.63749 0.00005 0.00000 0.00018 0.00018 2.63767 R9 2.05868 0.00001 0.00000 0.00002 0.00002 2.05870 R10 2.65016 -0.00001 0.00000 -0.00012 -0.00012 2.65004 R11 2.05870 0.00000 0.00000 0.00001 0.00001 2.05870 R12 2.05685 0.00000 0.00000 -0.00002 -0.00002 2.05683 R13 2.09753 -0.00002 0.00000 -0.00006 -0.00006 2.09747 R14 3.36331 -0.00011 0.00000 -0.00053 -0.00053 3.36278 R15 2.09733 0.00003 0.00000 0.00014 0.00014 2.09747 R16 2.09768 -0.00003 0.00000 -0.00021 -0.00021 2.09747 R17 3.36243 0.00005 0.00000 0.00035 0.00035 3.36278 R18 2.09738 0.00003 0.00000 0.00009 0.00009 2.09747 R19 2.73341 -0.00001 0.00000 -0.00003 -0.00003 2.73338 R20 2.73332 0.00001 0.00000 0.00005 0.00005 2.73338 A1 2.09661 0.00001 0.00000 0.00008 0.00008 2.09669 A2 2.01450 0.00000 0.00000 0.00003 0.00003 2.01453 A3 2.17208 -0.00001 0.00000 -0.00011 -0.00011 2.17197 A4 2.09673 0.00000 0.00000 -0.00004 -0.00004 2.09669 A5 2.01450 -0.00001 0.00000 0.00003 0.00003 2.01453 A6 2.17196 0.00001 0.00000 0.00001 0.00001 2.17197 A7 2.08395 -0.00001 0.00000 -0.00002 -0.00002 2.08393 A8 2.10170 0.00000 0.00000 -0.00012 -0.00012 2.10158 A9 2.09754 0.00001 0.00000 0.00014 0.00014 2.09768 A10 2.10255 0.00000 0.00000 0.00001 0.00001 2.10257 A11 2.08624 0.00001 0.00000 0.00010 0.00010 2.08634 A12 2.09439 -0.00001 0.00000 -0.00011 -0.00011 2.09428 A13 2.10255 0.00001 0.00000 0.00002 0.00002 2.10257 A14 2.09438 -0.00001 0.00000 -0.00010 -0.00010 2.09428 A15 2.08626 0.00000 0.00000 0.00008 0.00008 2.08634 A16 2.08398 0.00000 0.00000 -0.00006 -0.00006 2.08393 A17 2.10166 0.00000 0.00000 -0.00007 -0.00007 2.10158 A18 2.09754 0.00001 0.00000 0.00013 0.00013 2.09768 A19 1.94750 -0.00001 0.00000 -0.00018 -0.00018 1.94732 A20 1.83706 0.00001 0.00000 0.00001 0.00001 1.83707 A21 1.94750 0.00000 0.00000 -0.00019 -0.00019 1.94732 A22 1.95934 0.00000 0.00000 0.00006 0.00006 1.95940 A23 1.81651 0.00001 0.00000 0.00023 0.00023 1.81673 A24 1.95934 -0.00001 0.00000 0.00006 0.00006 1.95940 A25 1.94701 0.00002 0.00000 0.00031 0.00031 1.94732 A26 1.83725 -0.00002 0.00000 -0.00017 -0.00017 1.83707 A27 1.94762 -0.00001 0.00000 -0.00030 -0.00030 1.94732 A28 1.95961 0.00000 0.00000 -0.00021 -0.00021 1.95940 A29 1.81635 0.00001 0.00000 0.00038 0.00038 1.81673 A30 1.95941 0.00001 0.00000 -0.00001 -0.00001 1.95940 A31 1.72147 0.00002 0.00000 0.00010 0.00010 1.72158 A32 1.90859 -0.00001 0.00000 0.00008 0.00008 1.90867 A33 1.90873 0.00000 0.00000 -0.00005 -0.00005 1.90867 A34 1.90855 0.00001 0.00000 0.00012 0.00012 1.90867 A35 1.90906 -0.00003 0.00000 -0.00039 -0.00039 1.90867 A36 2.07450 0.00001 0.00000 0.00013 0.00013 2.07463 D1 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D2 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D3 3.14150 0.00000 0.00000 0.00010 0.00010 -3.14159 D4 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D5 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D6 3.14141 0.00000 0.00000 0.00018 0.00018 3.14159 D7 -3.14145 -0.00001 0.00000 -0.00014 -0.00014 3.14159 D8 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D9 2.12986 -0.00001 0.00000 -0.00027 -0.00027 2.12959 D10 0.00025 -0.00001 0.00000 -0.00025 -0.00025 0.00000 D11 -2.12937 0.00000 0.00000 -0.00022 -0.00022 -2.12959 D12 -1.01196 0.00000 0.00000 -0.00004 -0.00004 -1.01201 D13 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D14 1.01200 0.00000 0.00000 0.00001 0.00001 1.01201 D15 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D16 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D17 -3.14151 0.00000 0.00000 -0.00008 -0.00008 -3.14159 D18 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D19 -2.12974 0.00001 0.00000 0.00015 0.00015 -2.12959 D20 0.00004 0.00001 0.00000 -0.00004 -0.00004 0.00000 D21 2.12992 0.00000 0.00000 -0.00033 -0.00033 2.12959 D22 1.01175 0.00001 0.00000 0.00026 0.00026 1.01201 D23 3.14152 0.00000 0.00000 0.00007 0.00007 -3.14159 D24 -1.01178 0.00000 0.00000 -0.00023 -0.00023 -1.01201 D25 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D26 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D27 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D28 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D29 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D30 -3.14158 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D31 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D32 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D33 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D34 -3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14159 D35 -3.14152 0.00000 0.00000 -0.00008 -0.00008 3.14159 D36 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D37 -0.00020 0.00001 0.00000 0.00020 0.00020 0.00000 D38 -1.99188 0.00000 0.00000 -0.00001 -0.00001 -1.99189 D39 1.99210 -0.00001 0.00000 -0.00020 -0.00020 1.99189 D40 -2.12212 0.00002 0.00000 0.00037 0.00037 -2.12175 D41 2.16938 0.00000 0.00000 0.00017 0.00017 2.16954 D42 -0.12983 -0.00001 0.00000 -0.00003 -0.00003 -0.12985 D43 2.12174 0.00001 0.00000 0.00001 0.00001 2.12175 D44 0.13005 -0.00001 0.00000 -0.00020 -0.00020 0.12985 D45 -2.16915 -0.00002 0.00000 -0.00039 -0.00039 -2.16954 D46 0.00010 -0.00001 0.00000 -0.00010 -0.00010 0.00000 D47 1.99182 -0.00001 0.00000 0.00007 0.00007 1.99189 D48 -1.99193 0.00000 0.00000 0.00004 0.00004 -1.99189 D49 2.12170 0.00000 0.00000 0.00005 0.00005 2.12175 D50 -2.16977 0.00000 0.00000 0.00022 0.00022 -2.16954 D51 0.12967 0.00000 0.00000 0.00019 0.00019 0.12985 D52 -2.12213 0.00001 0.00000 0.00038 0.00038 -2.12175 D53 -0.13041 0.00001 0.00000 0.00056 0.00056 -0.12985 D54 2.16902 0.00001 0.00000 0.00052 0.00052 2.16954 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000768 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-1.114754D-07 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) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.4905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4024 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3957 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -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) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7798 -DE/DX = -0.0001 ! ! R15 R(7,16) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7793 -DE/DX = 0.0001 ! ! R18 R(8,17) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4465 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.127 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4222 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4508 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1336 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4221 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4443 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4014 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4186 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.18 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4675 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5329 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9996 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.467 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9992 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5338 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4035 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4162 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1804 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5835 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2559 -DE/DX = 0.0 ! ! A21 A(1,7,16) 111.5838 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2617 -DE/DX = 0.0 ! ! A23 A(13,7,16) 104.0783 -DE/DX = 0.0 ! ! A24 A(15,7,16) 112.2618 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5552 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2666 -DE/DX = 0.0 ! ! A27 A(2,8,17) 111.5902 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2772 -DE/DX = 0.0 ! ! A29 A(14,8,17) 104.0695 -DE/DX = 0.0 ! ! A30 A(15,8,17) 112.2657 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6332 -DE/DX = 0.0 ! ! A32 A(7,15,18) 109.3543 -DE/DX = 0.0 ! ! A33 A(7,15,19) 109.3619 -DE/DX = 0.0 ! ! A34 A(8,15,18) 109.3518 -DE/DX = 0.0 ! ! A35 A(8,15,19) 109.3811 -DE/DX = 0.0 ! ! A36 A(18,15,19) 118.8599 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0069 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0013 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0055 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0112 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0056 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9895 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.008 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0031 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0319 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0143 -DE/DX = 0.0 ! ! D11 D(2,1,7,16) -122.0037 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9812 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 180.0012 -DE/DX = 0.0 ! ! D14 D(6,1,7,16) 57.9833 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0017 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.9992 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.9955 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0055 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0252 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.002 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 122.0352 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9688 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -180.0039 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -57.9708 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0048 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9997 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.9943 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0012 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0062 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.9991 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.9984 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0036 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0009 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.004 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0044 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0093 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -0.0112 -DE/DX = 0.0 ! ! D38 D(1,7,15,18) -114.1264 -DE/DX = 0.0 ! ! D39 D(1,7,15,19) 114.1388 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5886 -DE/DX = 0.0 ! ! D41 D(13,7,15,18) 124.2963 -DE/DX = 0.0 ! ! D42 D(13,7,15,19) -7.4385 -DE/DX = 0.0 ! ! D43 D(16,7,15,8) 121.5666 -DE/DX = 0.0 ! ! D44 D(16,7,15,18) 7.4514 -DE/DX = 0.0 ! ! D45 D(16,7,15,19) -124.2834 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 0.0057 -DE/DX = 0.0 ! ! D47 D(2,8,15,18) 114.1228 -DE/DX = 0.0 ! ! D48 D(2,8,15,19) -114.1293 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5644 -DE/DX = 0.0 ! ! D50 D(14,8,15,18) -124.3185 -DE/DX = 0.0 ! ! D51 D(14,8,15,19) 7.4294 -DE/DX = 0.0 ! ! D52 D(17,8,15,7) -121.5891 -DE/DX = 0.0 ! ! D53 D(17,8,15,18) -7.472 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:24:25 2018.