Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7048. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.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 -4.01841 1.74557 3.164 C -2.62325 1.74557 3.164 C -1.92571 2.95332 3.164 C -2.62336 4.16183 3.1628 C -4.01819 4.16175 3.16232 H -4.56816 0.79325 3.16445 H -2.07316 5.11397 3.16274 H -4.56831 5.11403 3.16137 C -1.85369 0.41164 3.16584 H -2.39084 -0.51377 3.16712 C -0.38571 2.95343 3.16488 H 0.14752 2.02577 3.1655 C -4.71579 2.95355 3.16331 H -5.78393 2.95362 3.22641 H 0.15289 3.87799 3.16489 H -0.7837 0.40704 3.16584 S -3.52597 2.03943 1.5421 O -2.88204 3.5755 1.66346 O -5.12582 2.06625 2.02029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.0996 estimate D2E/DX2 ! ! R3 R(1,13) 1.3948 estimate D2E/DX2 ! ! R4 R(1,17) 1.7203 estimate D2E/DX2 ! ! R5 R(2,3) 1.3947 estimate D2E/DX2 ! ! R6 R(2,9) 1.54 estimate D2E/DX2 ! ! R7 R(3,4) 1.3954 estimate D2E/DX2 ! ! R8 R(3,11) 1.54 estimate D2E/DX2 ! ! R9 R(4,5) 1.3948 estimate D2E/DX2 ! ! R10 R(4,7) 1.0997 estimate D2E/DX2 ! ! R11 R(4,18) 1.6306 estimate D2E/DX2 ! ! R12 R(5,8) 1.0998 estimate D2E/DX2 ! ! R13 R(5,13) 1.3951 estimate D2E/DX2 ! ! R14 R(9,10) 1.07 estimate D2E/DX2 ! ! R15 R(9,16) 1.07 estimate D2E/DX2 ! ! R16 R(11,12) 1.07 estimate D2E/DX2 ! ! R17 R(11,15) 1.07 estimate D2E/DX2 ! ! R18 R(13,14) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.67 estimate D2E/DX2 ! ! R20 R(17,19) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A2 A(2,1,13) 119.9985 estimate D2E/DX2 ! ! A3 A(2,1,17) 73.3664 estimate D2E/DX2 ! ! A4 A(6,1,13) 120.0043 estimate D2E/DX2 ! ! A5 A(6,1,17) 106.9439 estimate D2E/DX2 ! ! A6 A(13,1,17) 89.6977 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A8 A(1,2,9) 119.9808 estimate D2E/DX2 ! ! A9 A(3,2,9) 120.0106 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A11 A(2,3,11) 120.0128 estimate D2E/DX2 ! ! A12 A(4,3,11) 119.993 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A14 A(3,4,7) 119.9811 estimate D2E/DX2 ! ! A15 A(3,4,18) 76.6254 estimate D2E/DX2 ! ! A16 A(5,4,7) 120.0249 estimate D2E/DX2 ! ! A17 A(5,4,18) 80.8523 estimate D2E/DX2 ! ! A18 A(7,4,18) 112.9962 estimate D2E/DX2 ! ! A19 A(4,5,8) 120.0113 estimate D2E/DX2 ! ! A20 A(4,5,13) 120.0047 estimate D2E/DX2 ! ! A21 A(8,5,13) 119.984 estimate D2E/DX2 ! ! A22 A(2,9,10) 119.8865 estimate D2E/DX2 ! ! A23 A(2,9,16) 120.2269 estimate D2E/DX2 ! ! A24 A(10,9,16) 119.8865 estimate D2E/DX2 ! ! A25 A(3,11,12) 119.8865 estimate D2E/DX2 ! ! A26 A(3,11,15) 120.2269 estimate D2E/DX2 ! ! A27 A(12,11,15) 119.8865 estimate D2E/DX2 ! ! A28 A(1,13,5) 120.0 estimate D2E/DX2 ! ! A29 A(1,13,14) 119.9427 estimate D2E/DX2 ! ! A30 A(5,13,14) 119.9431 estimate D2E/DX2 ! ! A31 A(1,17,18) 101.4772 estimate D2E/DX2 ! ! A32 A(1,17,19) 57.2178 estimate D2E/DX2 ! ! A33 A(18,17,19) 109.5 estimate D2E/DX2 ! ! A34 A(4,18,17) 117.3062 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.9729 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -0.052 estimate D2E/DX2 ! ! D3 D(13,1,2,3) 0.0323 estimate D2E/DX2 ! ! D4 D(13,1,2,9) 179.9532 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 79.7306 estimate D2E/DX2 ! ! D6 D(17,1,2,9) -100.3485 estimate D2E/DX2 ! ! D7 D(2,1,13,5) 0.0149 estimate D2E/DX2 ! ! D8 D(2,1,13,14) -176.0983 estimate D2E/DX2 ! ! D9 D(6,1,13,5) -179.9798 estimate D2E/DX2 ! ! D10 D(6,1,13,14) 3.907 estimate D2E/DX2 ! ! D11 D(17,1,13,5) -70.499 estimate D2E/DX2 ! ! D12 D(17,1,13,14) 113.3879 estimate D2E/DX2 ! ! D13 D(2,1,17,18) -69.5138 estimate D2E/DX2 ! ! D14 D(2,1,17,19) -175.4391 estimate D2E/DX2 ! ! D15 D(6,1,17,18) 173.4564 estimate D2E/DX2 ! ! D16 D(6,1,17,19) 67.5311 estimate D2E/DX2 ! ! D17 D(13,1,17,18) 52.0465 estimate D2E/DX2 ! ! D18 D(13,1,17,19) -53.8788 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D20 D(1,2,3,11) 179.9619 estimate D2E/DX2 ! ! D21 D(9,2,3,4) -179.9777 estimate D2E/DX2 ! ! D22 D(9,2,3,11) 0.041 estimate D2E/DX2 ! ! D23 D(1,2,9,10) 0.0 estimate D2E/DX2 ! ! D24 D(1,2,9,16) 180.0 estimate D2E/DX2 ! ! D25 D(3,2,9,10) 179.9209 estimate D2E/DX2 ! ! D26 D(3,2,9,16) -0.0791 estimate D2E/DX2 ! ! D27 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D28 D(2,3,4,7) -179.9964 estimate D2E/DX2 ! ! D29 D(2,3,4,18) -70.9445 estimate D2E/DX2 ! ! D30 D(11,3,4,5) -179.9846 estimate D2E/DX2 ! ! D31 D(11,3,4,7) -0.0151 estimate D2E/DX2 ! ! D32 D(11,3,4,18) 109.0368 estimate D2E/DX2 ! ! D33 D(2,3,11,12) 0.0 estimate D2E/DX2 ! ! D34 D(2,3,11,15) 180.0 estimate D2E/DX2 ! ! D35 D(4,3,11,12) -179.9813 estimate D2E/DX2 ! ! D36 D(4,3,11,15) 0.0187 estimate D2E/DX2 ! ! D37 D(3,4,5,8) -179.9995 estimate D2E/DX2 ! ! D38 D(3,4,5,13) 0.0131 estimate D2E/DX2 ! ! D39 D(7,4,5,8) 0.0311 estimate D2E/DX2 ! ! D40 D(7,4,5,13) -179.9563 estimate D2E/DX2 ! ! D41 D(18,4,5,8) -111.3132 estimate D2E/DX2 ! ! D42 D(18,4,5,13) 68.6995 estimate D2E/DX2 ! ! D43 D(3,4,18,17) 54.854 estimate D2E/DX2 ! ! D44 D(5,4,18,17) -69.1155 estimate D2E/DX2 ! ! D45 D(7,4,18,17) 172.053 estimate D2E/DX2 ! ! D46 D(4,5,13,1) -0.0376 estimate D2E/DX2 ! ! D47 D(4,5,13,14) 176.0755 estimate D2E/DX2 ! ! D48 D(8,5,13,1) 179.975 estimate D2E/DX2 ! ! D49 D(8,5,13,14) -3.9119 estimate D2E/DX2 ! ! D50 D(1,17,18,4) 12.1234 estimate D2E/DX2 ! ! D51 D(19,17,18,4) 71.1784 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 -4.018405 1.745572 3.163997 2 6 0 -2.623245 1.745572 3.163997 3 6 0 -1.925707 2.953323 3.163997 4 6 0 -2.623361 4.161832 3.162798 5 6 0 -4.018186 4.161754 3.162319 6 1 0 -4.568164 0.793255 3.164447 7 1 0 -2.073161 5.113975 3.162739 8 1 0 -4.568308 5.114035 3.161366 9 6 0 -1.853693 0.411635 3.165838 10 1 0 -2.390838 -0.513769 3.167116 11 6 0 -0.385708 2.953435 3.164885 12 1 0 0.147523 2.025769 3.165501 13 6 0 -4.715787 2.953548 3.163315 14 1 0 -5.783926 2.953617 3.226406 15 1 0 0.152891 3.877995 3.164887 16 1 0 -0.783703 0.407038 3.165845 17 16 0 -3.525973 2.039426 1.542097 18 8 0 -2.882041 3.575500 1.663458 19 8 0 -5.125820 2.066252 2.020290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 H 1.099610 2.165553 3.412986 3.889675 3.413102 7 H 3.889745 3.413024 2.165678 1.099680 2.165606 8 H 3.413055 3.889707 3.413506 2.165528 1.099761 9 C 2.542709 1.540000 2.542708 3.828364 4.329946 10 H 2.784530 2.271265 3.498154 4.681381 4.950636 11 C 3.828241 2.542737 1.540000 2.543093 3.828178 12 H 4.175341 2.784901 2.271265 3.498653 4.681408 13 C 1.394829 2.416183 2.790080 2.416236 1.395138 14 H 2.140171 3.384253 3.858723 3.384228 2.140453 15 H 4.684757 3.500595 2.274993 2.790725 4.180720 16 H 3.500711 2.274993 2.790653 4.181247 4.955783 17 S 1.720291 1.879316 2.454916 2.818862 2.715081 18 O 2.625182 2.380595 1.885019 1.630558 1.970052 19 O 1.623967 2.770159 3.512219 3.458190 2.631009 6 7 8 9 10 6 H 0.000000 7 H 4.989355 0.000000 8 H 4.320781 2.495147 0.000000 9 C 2.741166 4.707459 5.429707 0.000000 10 H 2.539502 5.636705 6.034367 1.070000 0.000000 11 C 4.707369 2.741430 4.707691 2.935256 4.005253 12 H 4.874095 3.803744 5.637062 2.571049 3.590617 13 C 2.165331 3.413344 2.165516 3.827912 4.174649 14 H 2.479734 4.294295 2.479791 4.681033 4.851734 15 H 5.639503 2.546166 4.880321 4.005250 5.075249 16 H 3.804118 4.880365 6.039791 1.070000 1.852234 17 S 2.295893 3.766960 3.627907 2.843019 3.232341 18 O 3.582858 2.295437 2.730259 3.650300 4.384563 19 O 1.800165 4.462346 3.301796 3.841465 3.930884 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 4.330080 4.951017 0.000000 14 H 5.398569 6.003890 1.070000 0.000000 15 H 1.070000 1.852234 4.955667 6.008665 0.000000 16 H 2.577312 1.867477 4.684656 5.611681 3.595101 17 S 3.651043 4.016242 2.208987 2.961586 4.421292 18 O 2.978746 3.719686 2.449291 3.354174 3.399501 19 O 4.956396 5.396415 1.503970 1.635614 5.697132 16 17 18 19 16 H 0.000000 17 S 3.580683 0.000000 18 O 4.086483 1.670000 0.000000 19 O 4.787407 1.670000 2.727583 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 -0.746415 0.779969 -0.770429 2 6 0 0.617914 0.738841 -0.481662 3 6 0 1.244570 -0.484784 -0.246574 4 6 0 0.506587 -1.667934 -0.299031 5 6 0 -0.857509 -1.626698 -0.587267 6 1 0 -1.240197 1.744758 -0.956184 7 1 0 1.000888 -2.632595 -0.113580 8 1 0 -1.439403 -2.558985 -0.628674 9 6 0 1.432098 2.044759 -0.424371 10 1 0 0.949584 2.982299 -0.606301 11 6 0 2.750714 -0.530367 0.071313 12 1 0 3.314891 0.377926 0.111402 13 6 0 -1.484003 -0.402701 -0.823374 14 1 0 -2.515672 -0.376516 -1.105992 15 1 0 3.234951 -1.467215 0.252232 16 1 0 2.478656 2.017795 -0.203259 17 16 0 -0.609162 0.607285 0.935661 18 8 0 -0.025252 -0.951875 1.065933 19 8 0 -2.077355 0.588058 0.140086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8264165 1.3304141 0.9998368 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 369.4133242425 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) = 0.480148566308 A.U. after 30 cycles NFock= 29 Conv=0.42D-08 -V/T= 1.0138 ********************************************************************** 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 -- -1.36899 -1.13863 -1.05027 -0.99831 -0.95458 Alpha occ. eigenvalues -- -0.89551 -0.86685 -0.84122 -0.80518 -0.72755 Alpha occ. eigenvalues -- -0.66654 -0.63380 -0.62308 -0.60896 -0.58804 Alpha occ. eigenvalues -- -0.54608 -0.54194 -0.52165 -0.50806 -0.50111 Alpha occ. eigenvalues -- -0.47637 -0.46857 -0.46212 -0.42757 -0.40928 Alpha occ. eigenvalues -- -0.37551 -0.32973 -0.30089 -0.27438 Alpha virt. eigenvalues -- -0.05516 -0.04183 -0.01640 0.00909 0.02712 Alpha virt. eigenvalues -- 0.05592 0.08871 0.10588 0.11877 0.13555 Alpha virt. eigenvalues -- 0.13583 0.14202 0.14589 0.15399 0.15950 Alpha virt. eigenvalues -- 0.16375 0.16405 0.16977 0.17730 0.18623 Alpha virt. eigenvalues -- 0.19308 0.20683 0.20826 0.21210 0.21404 Alpha virt. eigenvalues -- 0.23369 0.23921 0.24212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142733 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166222 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.969695 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.771580 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.487832 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.783929 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 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 C 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 H 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858374 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.814874 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.277569 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.855590 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.371709 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852383 13 C 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 H 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 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 C 3.810377 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821522 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.849259 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841954 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 5.025254 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.639178 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 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659967 Mulliken charges: 1 1 C -0.142733 2 C -0.166222 3 C 0.030305 4 C 0.228420 5 C -0.487832 6 H 0.216071 7 H 0.141626 8 H 0.185126 9 C -0.277569 10 H 0.144410 11 C -0.371709 12 H 0.147617 13 C 0.189623 14 H 0.178478 15 H 0.150741 16 H 0.158046 17 S 0.974746 18 O -0.639178 19 O -0.659967 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.073338 2 C -0.166222 3 C 0.030305 4 C 0.370046 5 C -0.302705 9 C 0.024888 11 C -0.073351 13 C 0.368101 17 S 0.974746 18 O -0.639178 19 O -0.659967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8950 Y= 1.7792 Z= -0.0516 Tot= 1.9923 N-N= 3.694133242425D+02 E-N=-6.652984866323D+02 KE=-3.474629581952D+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 0.036487628 -0.134761731 0.160178076 2 6 0.184560290 -0.202859601 0.103509430 3 6 0.252998422 -0.019391545 0.066829459 4 6 -0.025499181 0.061851693 -0.004908479 5 6 -0.037751683 0.069699461 0.055846086 6 1 -0.003494765 -0.030252455 0.042196874 7 1 -0.000136134 -0.000318198 -0.000569106 8 1 0.002954924 -0.006993276 0.001856576 9 6 -0.064969079 0.103917894 0.001416526 10 1 0.001317704 0.003250944 0.002135634 11 6 -0.130722103 0.002487608 0.001922511 12 1 -0.002092295 0.004299631 -0.001540160 13 6 -0.103749591 0.076303103 0.066746351 14 1 -0.043026724 0.024878961 0.051322803 15 1 -0.003735287 -0.004008595 0.000000192 16 1 -0.002584836 0.001169562 -0.002252813 17 16 0.057023958 0.040228101 -0.230893279 18 8 -0.002592115 -0.023963402 -0.137459651 19 8 -0.114989134 0.034461846 -0.176337029 ------------------------------------------------------------------- Cartesian Forces: Max 0.252998422 RMS 0.083572977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.379046620 RMS 0.071877608 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 --- 0.00237 0.00237 0.00237 0.00237 0.01545 Eigenvalues --- 0.01760 0.01853 0.02155 0.02160 0.02369 Eigenvalues --- 0.02845 0.03839 0.04195 0.04432 0.06075 Eigenvalues --- 0.09778 0.10293 0.13371 0.14171 0.15379 Eigenvalues --- 0.15963 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18171 0.20192 0.21643 0.22341 Eigenvalues --- 0.25000 0.25000 0.28519 0.28519 0.30997 Eigenvalues --- 0.33709 0.33718 0.33725 0.33877 0.36832 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.39757 0.40715 0.43800 0.44357 0.46443 Eigenvalues --- 0.46471 RFO step: Lambda=-6.27833572D-01 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.07038216 RMS(Int)= 0.00401200 Iteration 2 RMS(Cart)= 0.00398116 RMS(Int)= 0.00017824 Iteration 3 RMS(Cart)= 0.00001755 RMS(Int)= 0.00017802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.13031 0.00000 0.05068 0.05043 2.68690 R2 2.07796 0.02796 0.00000 0.01189 0.01189 2.08986 R3 2.63584 0.17912 0.00000 0.06750 0.06764 2.70348 R4 3.25088 0.37905 0.00000 0.16228 0.16232 3.41320 R5 2.63562 0.05352 0.00000 0.02147 0.02124 2.65686 R6 2.91018 -0.12694 0.00000 -0.05707 -0.05707 2.85311 R7 2.63697 0.11421 0.00000 0.04260 0.04262 2.67960 R8 2.91018 -0.13655 0.00000 -0.06139 -0.06139 2.84879 R9 2.63584 0.04723 0.00000 0.01796 0.01784 2.65368 R10 2.07809 -0.00034 0.00000 -0.00015 -0.00015 2.07795 R11 3.08131 0.14947 0.00000 0.06994 0.07006 3.15137 R12 2.07825 -0.00754 0.00000 -0.00321 -0.00321 2.07504 R13 2.63643 0.03063 0.00000 0.01194 0.01197 2.64840 R14 2.02201 -0.00347 0.00000 -0.00142 -0.00142 2.02058 R15 2.02201 -0.00259 0.00000 -0.00106 -0.00106 2.02094 R16 2.02201 -0.00477 0.00000 -0.00196 -0.00196 2.02005 R17 2.02201 -0.00534 0.00000 -0.00219 -0.00219 2.01981 R18 2.02201 0.04598 0.00000 0.01887 0.01887 2.04088 R19 3.15584 0.01247 0.00000 0.00314 0.00332 3.15916 R20 3.15584 0.06022 0.00000 0.02411 0.02411 3.17995 A1 2.09435 -0.01431 0.00000 -0.00776 -0.00803 2.08632 A2 2.09437 0.02681 0.00000 0.01388 0.01358 2.10795 A3 1.28049 0.03507 0.00000 0.01937 0.01907 1.29955 A4 2.09447 -0.01249 0.00000 -0.00612 -0.00635 2.08812 A5 1.86652 0.00976 0.00000 0.00543 0.00567 1.87220 A6 1.56552 0.02099 0.00000 0.01502 0.01486 1.58038 A7 2.09455 -0.03955 0.00000 -0.01706 -0.01718 2.07737 A8 2.09406 0.01573 0.00000 0.00664 0.00670 2.10076 A9 2.09458 0.02382 0.00000 0.01042 0.01048 2.10506 A10 2.09429 -0.00853 0.00000 -0.00513 -0.00498 2.08931 A11 2.09462 0.00988 0.00000 0.00519 0.00511 2.09973 A12 2.09427 -0.00135 0.00000 -0.00006 -0.00014 2.09413 A13 2.09429 0.05535 0.00000 0.02462 0.02442 2.11871 A14 2.09407 -0.03811 0.00000 -0.01741 -0.01774 2.07632 A15 1.33737 0.00564 0.00000 0.00503 0.00482 1.34219 A16 2.09483 -0.01727 0.00000 -0.00723 -0.00708 2.08775 A17 1.41114 0.08249 0.00000 0.04199 0.04157 1.45271 A18 1.97216 -0.03090 0.00000 -0.01558 -0.01551 1.95665 A19 2.09459 0.00722 0.00000 0.00348 0.00364 2.09823 A20 2.09448 -0.01249 0.00000 -0.00594 -0.00627 2.08821 A21 2.09411 0.00527 0.00000 0.00246 0.00263 2.09674 A22 2.09241 0.00012 0.00000 0.00006 0.00006 2.09248 A23 2.09836 -0.00123 0.00000 -0.00064 -0.00064 2.09771 A24 2.09241 0.00111 0.00000 0.00058 0.00058 2.09299 A25 2.09241 0.00126 0.00000 0.00066 0.00066 2.09307 A26 2.09836 -0.00185 0.00000 -0.00096 -0.00097 2.09739 A27 2.09241 0.00059 0.00000 0.00031 0.00031 2.09272 A28 2.09440 -0.02161 0.00000 -0.01037 -0.01043 2.08396 A29 2.09340 0.03535 0.00000 0.01798 0.01799 2.11139 A30 2.09340 -0.01352 0.00000 -0.00751 -0.00747 2.08594 A31 1.77111 -0.06096 0.00000 -0.02519 -0.02535 1.74576 A32 0.99864 0.35520 0.00000 0.18629 0.18610 1.18474 A33 1.91114 -0.00701 0.00000 0.00021 0.00019 1.91133 A34 2.04738 0.03667 0.00000 0.01148 0.01154 2.05892 D1 -3.14112 0.02074 0.00000 0.01263 0.01258 -3.12854 D2 -0.00091 0.02556 0.00000 0.01580 0.01581 0.01490 D3 0.00056 -0.04946 0.00000 -0.03073 -0.03071 -0.03014 D4 3.14078 -0.04463 0.00000 -0.02757 -0.02747 3.11330 D5 1.39156 -0.01221 0.00000 -0.00558 -0.00558 1.38598 D6 -1.75141 -0.00739 0.00000 -0.00242 -0.00234 -1.75375 D7 0.00026 0.06307 0.00000 0.03820 0.03827 0.03853 D8 -3.07349 0.05978 0.00000 0.03683 0.03688 -3.03661 D9 -3.14124 -0.00714 0.00000 -0.00516 -0.00506 3.13688 D10 0.06819 -0.01042 0.00000 -0.00653 -0.00645 0.06174 D11 -1.23044 0.01464 0.00000 0.00916 0.00932 -1.22112 D12 1.97899 0.01135 0.00000 0.00779 0.00794 1.98693 D13 -1.21325 0.02119 0.00000 0.01222 0.01208 -1.20116 D14 -3.06199 -0.01749 0.00000 -0.00853 -0.00865 -3.07064 D15 3.02738 0.03147 0.00000 0.01776 0.01775 3.04513 D16 1.17864 -0.00721 0.00000 -0.00300 -0.00299 1.17565 D17 0.90838 0.03554 0.00000 0.01796 0.01804 0.92643 D18 -0.94036 -0.00314 0.00000 -0.00280 -0.00269 -0.94305 D19 -0.00099 -0.00797 0.00000 -0.00355 -0.00334 -0.00433 D20 3.14093 -0.00050 0.00000 0.00099 0.00124 -3.14102 D21 -3.14120 -0.01279 0.00000 -0.00672 -0.00658 3.13540 D22 0.00072 -0.00532 0.00000 -0.00217 -0.00200 -0.00128 D23 0.00000 -0.00426 0.00000 -0.00279 -0.00285 -0.00285 D24 3.14159 -0.00435 0.00000 -0.00285 -0.00291 3.13868 D25 3.14021 0.00051 0.00000 0.00035 0.00041 3.14062 D26 -0.00138 0.00042 0.00000 0.00029 0.00035 -0.00103 D27 0.00060 0.05185 0.00000 0.03039 0.03055 0.03115 D28 -3.14153 0.00138 0.00000 0.00039 0.00053 -3.14100 D29 -1.23821 -0.02936 0.00000 -0.01404 -0.01379 -1.25201 D30 -3.14132 0.04439 0.00000 0.02585 0.02599 -3.11534 D31 -0.00026 -0.00609 0.00000 -0.00415 -0.00403 -0.00430 D32 1.90305 -0.03683 0.00000 -0.01858 -0.01836 1.88469 D33 0.00000 -0.00239 0.00000 -0.00139 -0.00142 -0.00142 D34 3.14159 -0.00373 0.00000 -0.00227 -0.00230 3.13930 D35 -3.14127 0.00508 0.00000 0.00315 0.00318 -3.13809 D36 0.00033 0.00374 0.00000 0.00227 0.00230 0.00262 D37 -3.14158 -0.04093 0.00000 -0.02466 -0.02476 3.11684 D38 0.00023 -0.03822 0.00000 -0.02291 -0.02301 -0.02278 D39 0.00054 0.00957 0.00000 0.00535 0.00546 0.00601 D40 -3.14083 0.01228 0.00000 0.00710 0.00721 -3.13362 D41 -1.94278 0.00022 0.00000 0.00033 0.00059 -1.94219 D42 1.19903 0.00293 0.00000 0.00209 0.00234 1.20137 D43 0.95738 0.05835 0.00000 0.02887 0.02967 0.98706 D44 -1.20629 0.03277 0.00000 0.02047 0.02069 -1.18560 D45 3.00289 0.02043 0.00000 0.01249 0.01295 3.01584 D46 -0.00066 -0.01921 0.00000 -0.01138 -0.01123 -0.01189 D47 3.07310 -0.01402 0.00000 -0.00901 -0.00886 3.06423 D48 3.14116 -0.01650 0.00000 -0.00962 -0.00948 3.13167 D49 -0.06827 -0.01131 0.00000 -0.00726 -0.00712 -0.07539 D50 0.21159 -0.08591 0.00000 -0.04233 -0.04175 0.16984 D51 1.24230 0.27308 0.00000 0.14802 0.14820 1.39050 Item Value Threshold Converged? Maximum Force 0.379047 0.000450 NO RMS Force 0.071878 0.000300 NO Maximum Displacement 0.602792 0.001800 NO RMS Displacement 0.071707 0.001200 NO Predicted change in Energy=-2.439445D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.010850 1.728069 3.196659 2 6 0 -2.589089 1.715632 3.187236 3 6 0 -1.896312 2.938948 3.171408 4 6 0 -2.621733 4.157269 3.159802 5 6 0 -4.025300 4.173314 3.201080 6 1 0 -4.564286 0.770935 3.221677 7 1 0 -2.067524 5.106907 3.146896 8 1 0 -4.566937 5.128401 3.214676 9 6 0 -1.837262 0.406344 3.191745 10 1 0 -2.375786 -0.517296 3.204724 11 6 0 -0.388978 2.959460 3.160361 12 1 0 0.156888 2.040394 3.165881 13 6 0 -4.731920 2.963303 3.227254 14 1 0 -5.806774 2.977000 3.331523 15 1 0 0.135501 3.890664 3.146210 16 1 0 -0.767887 0.400225 3.181941 17 16 0 -3.535645 2.027950 1.480103 18 8 0 -2.870325 3.554769 1.624814 19 8 0 -5.201395 2.117471 1.701306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421847 0.000000 3 C 2.436829 1.405950 0.000000 4 C 2.798574 2.442010 1.417983 0.000000 5 C 2.445291 2.846594 2.461124 1.404266 0.000000 6 H 1.105904 2.189759 3.438153 3.904434 3.444868 7 H 3.898145 3.431386 2.174847 1.099603 2.169659 8 H 3.445550 3.944570 3.453666 2.174840 1.098065 9 C 2.543908 1.509801 2.533374 3.832212 4.356336 10 H 2.777619 2.243161 3.489503 4.681246 4.972196 11 C 3.825650 2.527513 1.507514 2.533760 3.833789 12 H 4.179537 2.765197 2.241219 3.493126 4.694815 13 C 1.430623 2.479922 2.836263 2.425489 1.401472 14 H 2.191656 3.459099 3.913924 3.401031 2.149845 15 H 4.676707 3.486522 2.243805 2.770127 4.170752 16 H 3.504311 2.246575 2.778232 4.189584 4.984708 17 S 1.806188 1.976819 2.525439 2.861927 2.793584 18 O 2.666145 2.429544 1.928702 1.667631 2.049678 19 O 1.950669 3.032096 3.709393 3.597588 2.803392 6 7 8 9 10 6 H 0.000000 7 H 5.004006 0.000000 8 H 4.357473 2.500424 0.000000 9 C 2.751451 4.706413 5.454308 0.000000 10 H 2.539559 5.632942 6.056000 1.069246 0.000000 11 C 4.714510 2.725661 4.707717 2.935458 4.004648 12 H 4.889184 3.788387 5.643819 2.578259 3.599683 13 C 2.198775 3.420600 2.171411 3.862428 4.203147 14 H 2.534278 4.307271 2.485835 4.731261 4.898761 15 H 5.641490 2.516460 4.863086 4.004291 5.073469 16 H 3.814663 4.882944 6.065435 1.069438 1.851405 17 S 2.381443 3.796519 3.699338 2.905826 3.286011 18 O 3.628941 2.317403 2.807573 3.665389 4.395726 19 O 2.128519 4.565918 3.429070 4.057925 4.145640 11 12 13 14 15 11 C 0.000000 12 H 1.068964 0.000000 13 C 4.343459 4.975537 0.000000 14 H 5.420528 6.039034 1.079986 0.000000 15 H 1.068839 1.850498 4.955639 6.014961 0.000000 16 H 2.587223 1.882982 4.720698 5.661495 3.605627 17 S 3.686799 4.059162 2.314843 3.080013 4.441050 18 O 2.978151 3.719172 2.526496 3.445200 3.385626 19 O 5.098739 5.555368 1.806753 1.939814 5.806412 16 17 18 19 16 H 0.000000 17 S 3.634037 0.000000 18 O 4.098298 1.671756 0.000000 19 O 4.979679 1.682756 2.739628 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 -0.686407 0.768223 -0.878880 2 6 0 0.688831 0.746534 -0.518465 3 6 0 1.293762 -0.484497 -0.209729 4 6 0 0.526523 -1.676034 -0.257249 5 6 0 -0.823506 -1.661848 -0.643491 6 1 0 -1.167670 1.730298 -1.135439 7 1 0 1.011870 -2.631998 -0.012916 8 1 0 -1.393242 -2.599078 -0.695905 9 6 0 1.484531 2.028590 -0.466606 10 1 0 1.013072 2.958324 -0.704534 11 6 0 2.749803 -0.540864 0.176750 12 1 0 3.326469 0.358385 0.215374 13 6 0 -1.439995 -0.444826 -0.964306 14 1 0 -2.456194 -0.443277 -1.329967 15 1 0 3.206990 -1.477639 0.413076 16 1 0 2.518086 2.009357 -0.192581 17 16 0 -0.660225 0.645475 0.922941 18 8 0 -0.058131 -0.903969 1.100355 19 8 0 -2.223999 0.573514 0.305607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7577194 1.2551131 0.9718197 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 363.6608487918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.009647 0.012259 -0.000798 Ang= 1.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.290944749772 A.U. after 22 cycles NFock= 21 Conv=0.93D-08 -V/T= 1.0084 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 0.019352969 -0.062200954 0.062340565 2 6 0.132444726 -0.174552818 0.087895919 3 6 0.215287762 -0.008718932 0.058571685 4 6 -0.021060117 0.031683514 -0.030058479 5 6 -0.048228204 0.019385764 0.057383836 6 1 -0.003613980 -0.004508583 0.020893702 7 1 -0.000482456 -0.000514549 -0.002934880 8 1 0.003182791 -0.006476895 -0.000628529 9 6 -0.062739545 0.101143821 0.000794288 10 1 0.001643703 0.001441973 0.001955046 11 6 -0.123081405 0.001984673 0.002739532 12 1 0.000011107 0.002560478 -0.001681033 13 6 -0.050021856 0.043192973 0.031624874 14 1 -0.012733983 0.002884815 0.016780410 15 1 -0.001096807 -0.002483266 0.000274825 16 1 -0.001600358 -0.000372983 -0.001546192 17 16 -0.058531377 0.043474603 -0.111992788 18 8 0.004095308 -0.015302870 -0.101840831 19 8 0.007171724 0.027379237 -0.090571950 ------------------------------------------------------------------- Cartesian Forces: Max 0.215287762 RMS 0.058528976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.196549364 RMS 0.040313395 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= -1.89D-01 DEPred=-2.44D-01 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 5.0454D-01 1.0591D+00 Trust test= 7.76D-01 RLast= 3.53D-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)= 0.09734408 RMS(Int)= 0.02385773 Iteration 2 RMS(Cart)= 0.05247188 RMS(Int)= 0.00301969 Iteration 3 RMS(Cart)= 0.00268052 RMS(Int)= 0.00105035 Iteration 4 RMS(Cart)= 0.00000436 RMS(Int)= 0.00105035 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68690 0.08213 0.10086 0.00000 0.09953 2.78643 R2 2.08986 0.00618 0.02379 0.00000 0.02379 2.11364 R3 2.70348 0.07235 0.13528 0.00000 0.13604 2.83952 R4 3.41320 0.19655 0.32464 0.00000 0.32474 3.73794 R5 2.65686 0.03984 0.04247 0.00000 0.04117 2.69803 R6 2.85311 -0.11986 -0.11414 0.00000 -0.11414 2.73897 R7 2.67960 0.07955 0.08525 0.00000 0.08533 2.76493 R8 2.84879 -0.12413 -0.12278 0.00000 -0.12278 2.72601 R9 2.65368 0.04093 0.03568 0.00000 0.03516 2.68884 R10 2.07795 -0.00065 -0.00029 0.00000 -0.00029 2.07766 R11 3.15137 0.09529 0.14011 0.00000 0.14074 3.29211 R12 2.07504 -0.00721 -0.00641 0.00000 -0.00641 2.06863 R13 2.64840 -0.00604 0.02394 0.00000 0.02423 2.67263 R14 2.02058 -0.00205 -0.00285 0.00000 -0.00285 2.01773 R15 2.02094 -0.00158 -0.00213 0.00000 -0.00213 2.01882 R16 2.02005 -0.00220 -0.00392 0.00000 -0.00392 2.01613 R17 2.01981 -0.00271 -0.00439 0.00000 -0.00439 2.01543 R18 2.04088 0.01433 0.03774 0.00000 0.03774 2.07862 R19 3.15916 -0.00312 0.00664 0.00000 0.00760 3.16676 R20 3.17995 -0.01755 0.04821 0.00000 0.04821 3.22816 A1 2.08632 -0.00873 -0.01606 0.00000 -0.01773 2.06859 A2 2.10795 0.02575 0.02716 0.00000 0.02536 2.13331 A3 1.29955 0.04740 0.03814 0.00000 0.03638 1.33593 A4 2.08812 -0.01857 -0.01270 0.00000 -0.01392 2.07420 A5 1.87220 0.00610 0.01135 0.00000 0.01280 1.88500 A6 1.58038 -0.01000 0.02971 0.00000 0.02869 1.60906 A7 2.07737 -0.02980 -0.03436 0.00000 -0.03496 2.04240 A8 2.10076 0.01026 0.01340 0.00000 0.01368 2.11443 A9 2.10506 0.01952 0.02096 0.00000 0.02125 2.12631 A10 2.08931 -0.01460 -0.00996 0.00000 -0.00910 2.08021 A11 2.09973 0.01369 0.01021 0.00000 0.00974 2.10946 A12 2.09413 0.00088 -0.00028 0.00000 -0.00071 2.09342 A13 2.11871 0.03163 0.04884 0.00000 0.04754 2.16625 A14 2.07632 -0.02612 -0.03549 0.00000 -0.03736 2.03896 A15 1.34219 0.03388 0.00964 0.00000 0.00831 1.35050 A16 2.08775 -0.00650 -0.01416 0.00000 -0.01325 2.07450 A17 1.45271 0.02840 0.08315 0.00000 0.08062 1.53333 A18 1.95665 -0.02332 -0.03102 0.00000 -0.03068 1.92597 A19 2.09823 0.00527 0.00728 0.00000 0.00815 2.10639 A20 2.08821 -0.00971 -0.01254 0.00000 -0.01428 2.07393 A21 2.09674 0.00444 0.00525 0.00000 0.00611 2.10286 A22 2.09248 0.00068 0.00013 0.00000 0.00013 2.09260 A23 2.09771 0.00003 -0.00129 0.00000 -0.00129 2.09643 A24 2.09299 -0.00071 0.00116 0.00000 0.00116 2.09416 A25 2.09307 0.00162 0.00131 0.00000 0.00131 2.09438 A26 2.09739 -0.00055 -0.00193 0.00000 -0.00193 2.09546 A27 2.09272 -0.00108 0.00062 0.00000 0.00062 2.09334 A28 2.08396 -0.00525 -0.02086 0.00000 -0.02130 2.06267 A29 2.11139 0.00511 0.03599 0.00000 0.03614 2.14753 A30 2.08594 0.00028 -0.01493 0.00000 -0.01466 2.07128 A31 1.74576 -0.02118 -0.05070 0.00000 -0.05162 1.69415 A32 1.18474 0.16664 0.37220 0.00000 0.37084 1.55558 A33 1.91133 -0.01094 0.00039 0.00000 -0.00085 1.91048 A34 2.05892 0.00337 0.02308 0.00000 0.02334 2.08227 D1 -3.12854 0.00699 0.02515 0.00000 0.02478 -3.10376 D2 0.01490 0.01566 0.03162 0.00000 0.03168 0.04658 D3 -0.03014 -0.03510 -0.06142 0.00000 -0.06124 -0.09139 D4 3.11330 -0.02643 -0.05495 0.00000 -0.05435 3.05895 D5 1.38598 -0.02633 -0.01115 0.00000 -0.01112 1.37486 D6 -1.75375 -0.01766 -0.00468 0.00000 -0.00423 -1.75798 D7 0.03853 0.03915 0.07654 0.00000 0.07680 0.11533 D8 -3.03661 0.03660 0.07376 0.00000 0.07400 -2.96261 D9 3.13688 -0.00274 -0.01013 0.00000 -0.00958 3.12731 D10 0.06174 -0.00529 -0.01290 0.00000 -0.01238 0.04936 D11 -1.22112 -0.00580 0.01864 0.00000 0.01954 -1.20158 D12 1.98693 -0.00834 0.01587 0.00000 0.01673 2.00366 D13 -1.20116 0.00689 0.02416 0.00000 0.02338 -1.17779 D14 -3.07064 0.00090 -0.01731 0.00000 -0.01837 -3.08901 D15 3.04513 0.00721 0.03550 0.00000 0.03556 3.08069 D16 1.17565 0.00122 -0.00597 0.00000 -0.00618 1.16947 D17 0.92643 0.02949 0.03609 0.00000 0.03655 0.96298 D18 -0.94305 0.02349 -0.00538 0.00000 -0.00519 -0.94824 D19 -0.00433 -0.00286 -0.00668 0.00000 -0.00535 -0.00968 D20 -3.14102 0.00492 0.00248 0.00000 0.00400 -3.13702 D21 3.13540 -0.01156 -0.01316 0.00000 -0.01231 3.12310 D22 -0.00128 -0.00378 -0.00400 0.00000 -0.00296 -0.00424 D23 -0.00285 -0.00616 -0.00571 0.00000 -0.00609 -0.00894 D24 3.13868 -0.00579 -0.00583 0.00000 -0.00621 3.13247 D25 3.14062 0.00269 0.00082 0.00000 0.00120 -3.14136 D26 -0.00103 0.00306 0.00070 0.00000 0.00108 0.00005 D27 0.03115 0.03864 0.06111 0.00000 0.06206 0.09321 D28 -3.14100 0.00068 0.00106 0.00000 0.00185 -3.13915 D29 -1.25201 -0.00724 -0.02759 0.00000 -0.02619 -1.27820 D30 -3.11534 0.03092 0.05198 0.00000 0.05283 -3.06251 D31 -0.00430 -0.00704 -0.00807 0.00000 -0.00738 -0.01168 D32 1.88469 -0.01496 -0.03672 0.00000 -0.03542 1.84927 D33 -0.00142 -0.00248 -0.00284 0.00000 -0.00297 -0.00439 D34 3.13930 -0.00371 -0.00459 0.00000 -0.00472 3.13458 D35 -3.13809 0.00537 0.00635 0.00000 0.00648 -3.13161 D36 0.00262 0.00413 0.00460 0.00000 0.00472 0.00735 D37 3.11684 -0.03245 -0.04951 0.00000 -0.05010 3.06674 D38 -0.02278 -0.03515 -0.04602 0.00000 -0.04659 -0.06937 D39 0.00601 0.00609 0.01093 0.00000 0.01163 0.01764 D40 -3.13362 0.00338 0.01442 0.00000 0.01514 -3.11848 D41 -1.94219 0.01762 0.00118 0.00000 0.00281 -1.93938 D42 1.20137 0.01492 0.00468 0.00000 0.00632 1.20769 D43 0.98706 0.03542 0.05935 0.00000 0.06399 1.05104 D44 -1.18560 0.02217 0.04139 0.00000 0.04272 -1.14288 D45 3.01584 0.02001 0.02590 0.00000 0.02862 3.04446 D46 -0.01189 -0.00352 -0.02246 0.00000 -0.02155 -0.03344 D47 3.06423 -0.00082 -0.01773 0.00000 -0.01689 3.04734 D48 3.13167 -0.00622 -0.01897 0.00000 -0.01805 3.11362 D49 -0.07539 -0.00352 -0.01424 0.00000 -0.01339 -0.08878 D50 0.16984 -0.04931 -0.08350 0.00000 -0.08015 0.08970 D51 1.39050 0.12048 0.29640 0.00000 0.29755 1.68805 Item Value Threshold Converged? Maximum Force 0.196549 0.000450 NO RMS Force 0.040313 0.000300 NO Maximum Displacement 1.238667 0.001800 NO RMS Displacement 0.144232 0.001200 NO Predicted change in Energy=-2.821184D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.000342 1.697053 3.266890 2 6 0 -2.526724 1.657253 3.234373 3 6 0 -1.844937 2.910681 3.184262 4 6 0 -2.626368 4.147335 3.155613 5 6 0 -4.042480 4.199711 3.283883 6 1 0 -4.559129 0.731176 3.343460 7 1 0 -2.061998 5.089994 3.114785 8 1 0 -4.564576 5.160996 3.324564 9 6 0 -1.810426 0.397243 3.241914 10 1 0 -2.351620 -0.522401 3.279718 11 6 0 -0.404103 2.968272 3.144141 12 1 0 0.166319 2.066751 3.155776 13 6 0 -4.765197 2.986718 3.364855 14 1 0 -5.847927 3.029048 3.554100 15 1 0 0.091856 3.911444 3.100410 16 1 0 -0.742648 0.387462 3.209562 17 16 0 -3.573449 2.006873 1.360484 18 8 0 -2.860816 3.511605 1.550675 19 8 0 -5.241049 2.202543 1.045832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474514 0.000000 3 C 2.474972 1.427734 0.000000 4 C 2.811418 2.493319 1.463137 0.000000 5 C 2.503071 2.960416 2.549650 1.422874 0.000000 6 H 1.118492 2.236111 3.484598 3.929504 3.507309 7 H 3.910545 3.466119 2.191198 1.099448 2.177960 8 H 3.510070 4.054280 3.532709 2.193787 1.094672 9 C 2.546735 1.449402 2.514335 3.838802 4.409375 10 H 2.764855 2.187147 3.471583 4.679458 5.015712 11 C 3.816280 2.496484 1.442543 2.515707 3.843664 12 H 4.184505 2.725132 2.181326 3.482518 4.720161 13 C 1.502611 2.606773 2.926827 2.442418 1.414294 14 H 2.295707 3.607552 4.021780 3.433336 2.168665 15 H 4.655891 3.457786 2.181680 2.728999 4.148433 16 H 3.511536 2.189957 2.753601 4.205706 5.042585 17 S 1.978032 2.174702 2.670353 2.949750 2.954317 18 O 2.745271 2.526871 2.015372 1.742109 2.207675 19 O 2.593834 3.529109 4.075281 3.882003 3.230189 6 7 8 9 10 6 H 0.000000 7 H 5.028643 0.000000 8 H 4.429864 2.512358 0.000000 9 C 2.770775 4.701208 5.503228 0.000000 10 H 2.539412 5.622283 6.099196 1.067739 0.000000 11 C 4.723195 2.692801 4.706392 2.932148 3.999500 12 H 4.914148 3.755938 5.655458 2.588860 3.613736 13 C 2.265037 3.434180 2.183886 3.930798 4.259874 14 H 2.643025 4.332869 2.498976 4.829624 4.991215 15 H 5.639578 2.455254 4.826384 3.998538 5.065738 16 H 3.834266 4.885026 6.116125 1.068313 1.849747 17 S 2.555614 3.855864 3.845573 3.039562 3.401993 18 O 3.718754 2.361326 2.961413 3.696330 4.418379 19 O 2.812300 4.767002 3.795086 4.455453 4.556794 11 12 13 14 15 11 C 0.000000 12 H 1.066891 0.000000 13 C 4.366715 5.020947 0.000000 14 H 5.459576 6.103755 1.099958 0.000000 15 H 1.066518 1.847025 4.951365 6.022082 0.000000 16 H 2.603742 1.910269 4.791780 5.758520 3.623087 17 S 3.761711 4.148798 2.529399 3.321150 4.482097 18 O 2.978218 3.718534 2.682056 3.628967 3.358544 19 O 5.327784 5.806026 2.493839 2.709763 5.965024 16 17 18 19 16 H 0.000000 17 S 3.749002 0.000000 18 O 4.122962 1.675780 0.000000 19 O 5.311484 1.708269 2.762973 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 -0.535930 0.699181 -1.114655 2 6 0 0.837839 0.747744 -0.581185 3 6 0 1.386610 -0.475431 -0.090149 4 6 0 0.570929 -1.689509 -0.128201 5 6 0 -0.716968 -1.767223 -0.728077 6 1 0 -0.977206 1.634959 -1.539649 7 1 0 1.031001 -2.608734 0.261858 8 1 0 -1.249489 -2.721867 -0.786240 9 6 0 1.586588 1.988378 -0.550080 10 1 0 1.145874 2.885542 -0.925492 11 6 0 2.721296 -0.521465 0.455216 12 1 0 3.313485 0.365234 0.491758 13 6 0 -1.295993 -0.589399 -1.255039 14 1 0 -2.249726 -0.667169 -1.797490 15 1 0 3.116166 -1.440851 0.824361 16 1 0 2.577896 2.006362 -0.152240 17 16 0 -0.803953 0.732036 0.844858 18 8 0 -0.159064 -0.780862 1.166564 19 8 0 -2.487309 0.590898 0.590739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6055722 1.1215560 0.9212123 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 353.9378661135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998949 0.029907 0.034460 -0.004377 Ang= 5.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.138948759804 A.U. after 18 cycles NFock= 17 Conv=0.56D-08 -V/T= 1.0041 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 -0.018676288 0.019842219 -0.029715693 2 6 0.050039262 -0.116389807 0.053749507 3 6 0.133532726 0.011266745 0.040857550 4 6 -0.009008165 -0.010390153 -0.055428495 5 6 -0.044725969 -0.038197669 0.039497202 6 1 0.004185596 0.013061573 0.008863877 7 1 -0.001479151 -0.001082962 -0.004486917 8 1 0.002618410 -0.004385446 -0.002309634 9 6 -0.054249602 0.085005207 0.000653371 10 1 0.002294432 -0.002523871 0.001305796 11 6 -0.094955316 0.001323855 0.004734534 12 1 0.004319559 0.000236208 -0.001810005 13 6 0.038995648 0.017521136 0.026654950 14 1 0.007604496 -0.008726169 -0.007164258 15 1 0.003898866 -0.000026674 0.000149404 16 1 0.001156700 -0.003079329 -0.000894671 17 16 -0.141813899 0.055995405 -0.047386571 18 8 -0.003951796 -0.005023546 -0.032795571 19 8 0.120214491 -0.014426721 0.005525626 ------------------------------------------------------------------- Cartesian Forces: Max 0.141813899 RMS 0.044344986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120022801 RMS 0.022089131 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. Linear search step of 0.697 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.16374. Iteration 1 RMS(Cart)= 0.10307222 RMS(Int)= 0.03269408 Iteration 2 RMS(Cart)= 0.07079007 RMS(Int)= 0.00556761 Iteration 3 RMS(Cart)= 0.00481871 RMS(Int)= 0.00191827 Iteration 4 RMS(Cart)= 0.00000699 RMS(Int)= 0.00191827 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00191827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78643 0.01344 0.11582 0.00000 0.11386 2.90029 R2 2.11364 -0.01276 0.02768 0.00000 0.02768 2.14133 R3 2.83952 -0.03507 0.15831 0.00000 0.15923 2.99875 R4 3.73794 0.04559 0.37791 0.00000 0.37823 4.11617 R5 2.69803 0.02137 0.04791 0.00000 0.04552 2.74354 R6 2.73897 -0.09413 -0.13283 0.00000 -0.13283 2.60615 R7 2.76493 0.02091 0.09930 0.00000 0.09906 2.86399 R8 2.72601 -0.08666 -0.14288 0.00000 -0.14288 2.58313 R9 2.68884 0.01585 0.04092 0.00000 0.04062 2.72946 R10 2.07766 -0.00152 -0.00034 0.00000 -0.00034 2.07732 R11 3.29211 0.02003 0.16379 0.00000 0.16445 3.45656 R12 2.06863 -0.00519 -0.00746 0.00000 -0.00746 2.06117 R13 2.67263 -0.05025 0.02820 0.00000 0.02899 2.70162 R14 2.01773 0.00106 -0.00332 0.00000 -0.00332 2.01442 R15 2.01882 0.00121 -0.00247 0.00000 -0.00247 2.01634 R16 2.01613 0.00209 -0.00456 0.00000 -0.00456 2.01157 R17 2.01543 0.00178 -0.00510 0.00000 -0.00510 2.01032 R18 2.07862 -0.00905 0.04392 0.00000 0.04392 2.12254 R19 3.16676 -0.01774 0.00885 0.00000 0.01050 3.17726 R20 3.22816 -0.12002 0.05611 0.00000 0.05611 3.28427 A1 2.06859 -0.00857 -0.02063 0.00000 -0.02371 2.04488 A2 2.13331 0.01240 0.02951 0.00000 0.02670 2.16001 A3 1.33593 0.03476 0.04233 0.00000 0.03980 1.37573 A4 2.07420 -0.00635 -0.01620 0.00000 -0.01774 2.05646 A5 1.88500 0.00241 0.01490 0.00000 0.01693 1.90193 A6 1.60906 -0.01386 0.03338 0.00000 0.03184 1.64091 A7 2.04240 -0.01037 -0.04069 0.00000 -0.04138 2.00102 A8 2.11443 -0.00139 0.01591 0.00000 0.01620 2.13063 A9 2.12631 0.01170 0.02474 0.00000 0.02508 2.15139 A10 2.08021 -0.01976 -0.01059 0.00000 -0.00943 2.07078 A11 2.10946 0.01695 0.01133 0.00000 0.01063 2.12009 A12 2.09342 0.00274 -0.00083 0.00000 -0.00139 2.09203 A13 2.16625 0.00433 0.05533 0.00000 0.05314 2.21939 A14 2.03896 -0.00912 -0.04348 0.00000 -0.04641 1.99255 A15 1.35050 0.03734 0.00967 0.00000 0.00722 1.35772 A16 2.07450 0.00311 -0.01542 0.00000 -0.01394 2.06055 A17 1.53333 -0.00598 0.09382 0.00000 0.08932 1.62266 A18 1.92597 -0.01285 -0.03570 0.00000 -0.03512 1.89084 A19 2.10639 0.00024 0.00949 0.00000 0.01071 2.11710 A20 2.07393 -0.00126 -0.01662 0.00000 -0.01903 2.05489 A21 2.10286 0.00104 0.00711 0.00000 0.00830 2.11115 A22 2.09260 0.00231 0.00015 0.00000 0.00015 2.09275 A23 2.09643 0.00192 -0.00150 0.00000 -0.00150 2.09493 A24 2.09416 -0.00423 0.00135 0.00000 0.00135 2.09551 A25 2.09438 0.00284 0.00152 0.00000 0.00152 2.09590 A26 2.09546 0.00207 -0.00225 0.00000 -0.00225 2.09321 A27 2.09334 -0.00491 0.00072 0.00000 0.00072 2.09406 A28 2.06267 0.01113 -0.02479 0.00000 -0.02589 2.03677 A29 2.14753 -0.01424 0.04206 0.00000 0.04252 2.19005 A30 2.07128 0.00342 -0.01705 0.00000 -0.01643 2.05485 A31 1.69415 -0.00233 -0.06007 0.00000 -0.06243 1.63171 A32 1.55558 0.03029 0.43156 0.00000 0.42883 1.98441 A33 1.91048 0.00023 -0.00099 0.00000 -0.00927 1.90120 A34 2.08227 -0.00915 0.02717 0.00000 0.02809 2.11035 D1 -3.10376 0.00111 0.02884 0.00000 0.02815 -3.07561 D2 0.04658 0.00825 0.03686 0.00000 0.03687 0.08345 D3 -0.09139 -0.02226 -0.07127 0.00000 -0.07097 -0.16236 D4 3.05895 -0.01513 -0.06325 0.00000 -0.06226 2.99670 D5 1.37486 -0.02009 -0.01294 0.00000 -0.01262 1.36224 D6 -1.75798 -0.01295 -0.00492 0.00000 -0.00390 -1.76188 D7 0.11533 0.02312 0.08938 0.00000 0.08958 0.20491 D8 -2.96261 0.01721 0.08612 0.00000 0.08653 -2.87608 D9 3.12731 -0.00048 -0.01114 0.00000 -0.01055 3.11675 D10 0.04936 -0.00639 -0.01440 0.00000 -0.01360 0.03576 D11 -1.20158 -0.00777 0.02273 0.00000 0.02358 -1.17800 D12 2.00366 -0.01368 0.01947 0.00000 0.02053 2.02419 D13 -1.17779 -0.00308 0.02720 0.00000 0.02630 -1.15149 D14 -3.08901 -0.00707 -0.02137 0.00000 -0.02495 -3.11396 D15 3.08069 -0.00227 0.04138 0.00000 0.04218 3.12287 D16 1.16947 -0.00626 -0.00719 0.00000 -0.00907 1.16040 D17 0.96298 0.00959 0.04254 0.00000 0.04345 1.00643 D18 -0.94824 0.00561 -0.00604 0.00000 -0.00780 -0.95604 D19 -0.00968 0.00018 -0.00623 0.00000 -0.00384 -0.01353 D20 -3.13702 0.00605 0.00465 0.00000 0.00725 -3.12977 D21 3.12310 -0.00708 -0.01432 0.00000 -0.01273 3.11037 D22 -0.00424 -0.00121 -0.00344 0.00000 -0.00163 -0.00587 D23 -0.00894 -0.00495 -0.00709 0.00000 -0.00775 -0.01669 D24 3.13247 -0.00461 -0.00722 0.00000 -0.00789 3.12459 D25 -3.14136 0.00265 0.00140 0.00000 0.00206 -3.13930 D26 0.00005 0.00299 0.00126 0.00000 0.00192 0.00198 D27 0.09321 0.02300 0.07222 0.00000 0.07365 0.16686 D28 -3.13915 0.00110 0.00216 0.00000 0.00341 -3.13573 D29 -1.27820 0.00463 -0.03048 0.00000 -0.02814 -1.30634 D30 -3.06251 0.01730 0.06148 0.00000 0.06284 -2.99967 D31 -0.01168 -0.00459 -0.00858 0.00000 -0.00740 -0.01907 D32 1.84927 -0.00107 -0.04122 0.00000 -0.03895 1.81032 D33 -0.00439 -0.00158 -0.00345 0.00000 -0.00360 -0.00799 D34 3.13458 -0.00282 -0.00549 0.00000 -0.00564 3.12893 D35 -3.13161 0.00452 0.00754 0.00000 0.00769 -3.12392 D36 0.00735 0.00327 0.00550 0.00000 0.00565 0.01299 D37 3.06674 -0.02043 -0.05830 0.00000 -0.05933 3.00742 D38 -0.06937 -0.02466 -0.05422 0.00000 -0.05509 -0.12447 D39 0.01764 0.00247 0.01354 0.00000 0.01469 0.03233 D40 -3.11848 -0.00176 0.01762 0.00000 0.01893 -3.09955 D41 -1.93938 0.02023 0.00328 0.00000 0.00606 -1.93332 D42 1.20769 0.01599 0.00736 0.00000 0.01029 1.21798 D43 1.05104 0.01118 0.07446 0.00000 0.08194 1.13298 D44 -1.14288 0.01258 0.04972 0.00000 0.05197 -1.09091 D45 3.04446 0.01386 0.03330 0.00000 0.03782 3.08228 D46 -0.03344 0.00102 -0.02508 0.00000 -0.02357 -0.05701 D47 3.04734 0.00598 -0.01965 0.00000 -0.01851 3.02884 D48 3.11362 -0.00321 -0.02101 0.00000 -0.01936 3.09426 D49 -0.08878 0.00176 -0.01558 0.00000 -0.01430 -0.10308 D50 0.08970 -0.00961 -0.09327 0.00000 -0.08828 0.00142 D51 1.68805 0.02197 0.34627 0.00000 0.34715 2.03519 Item Value Threshold Converged? Maximum Force 0.120023 0.000450 NO RMS Force 0.022089 0.000300 NO Maximum Displacement 1.387128 0.001800 NO RMS Displacement 0.165956 0.001200 NO Predicted change in Energy=-6.569802D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.995970 1.668316 3.350495 2 6 0 -2.464477 1.592368 3.285096 3 6 0 -1.797782 2.878803 3.193514 4 6 0 -2.644820 4.134928 3.153586 5 6 0 -4.066656 4.236253 3.386641 6 1 0 -4.556806 0.693491 3.489019 7 1 0 -2.065511 5.066116 3.078211 8 1 0 -4.561837 5.205610 3.456085 9 6 0 -1.789902 0.389515 3.291769 10 1 0 -2.334071 -0.524642 3.359007 11 6 0 -0.436430 2.973014 3.113827 12 1 0 0.161023 2.092086 3.125312 13 6 0 -4.804691 3.020992 3.535975 14 1 0 -5.886798 3.098978 3.826732 15 1 0 0.025922 3.927935 3.035954 16 1 0 -0.724832 0.374230 3.229416 17 16 0 -3.647759 1.989031 1.224378 18 8 0 -2.872733 3.460980 1.468483 19 8 0 -5.101484 2.261753 0.311796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534768 0.000000 3 C 2.514349 1.451821 0.000000 4 C 2.819318 2.552338 1.515558 0.000000 5 C 2.569164 3.093123 2.650991 1.444368 0.000000 6 H 1.133142 2.286351 3.532014 3.951164 3.577973 7 H 3.917378 3.502699 2.206651 1.099268 2.188237 8 H 3.583825 4.181348 3.622564 2.216488 1.090724 9 C 2.550591 1.379113 2.491239 3.844229 4.471018 10 H 2.751553 2.122310 3.449410 4.674436 5.066432 11 C 3.798496 2.459368 1.366933 2.495718 3.853406 12 H 4.184600 2.677405 2.111988 3.470844 4.747527 13 C 1.586873 2.753272 3.029686 2.460105 1.429634 14 H 2.418435 3.778296 4.143609 3.469401 2.190889 15 H 4.623897 3.423307 2.109834 2.681332 4.119130 16 H 3.519895 2.124459 2.724958 4.223145 5.109572 17 S 2.178183 2.409161 2.844575 3.054931 3.146563 18 O 2.831480 2.637891 2.114281 1.829132 2.388688 19 O 3.287556 4.030186 4.427132 4.197589 3.797920 6 7 8 9 10 6 H 0.000000 7 H 5.049273 0.000000 8 H 4.512242 2.528614 0.000000 9 C 2.790531 4.689581 5.559262 0.000000 10 H 2.537972 5.604243 6.148833 1.065984 0.000000 11 C 4.723822 2.652593 4.703255 2.921989 3.986823 12 H 4.934193 3.715444 5.666467 2.594719 3.623172 13 C 2.341135 3.448939 2.199526 4.009147 4.325136 14 H 2.769349 4.362585 2.516109 4.940843 5.096200 15 H 5.627458 2.381456 4.780846 3.985358 5.049690 16 H 3.854004 4.882015 6.173833 1.067003 1.847814 17 S 2.762859 3.925386 4.020252 3.206897 3.549784 18 O 3.818071 2.412321 3.138051 3.732399 4.444032 19 O 3.584811 4.973392 4.340975 4.832400 4.970721 11 12 13 14 15 11 C 0.000000 12 H 1.064479 0.000000 13 C 4.388874 5.068513 0.000000 14 H 5.498238 6.171059 1.123200 0.000000 15 H 1.063817 1.842981 4.940383 6.022687 0.000000 16 H 2.617292 1.935615 4.872840 5.867447 3.637289 17 S 3.853683 4.258050 2.783328 3.607981 4.531786 18 O 2.980075 3.717880 2.863664 3.844083 3.328245 19 O 5.488170 5.969811 3.325637 3.697626 6.040487 16 17 18 19 16 H 0.000000 17 S 3.895030 0.000000 18 O 4.152396 1.681335 0.000000 19 O 5.588411 1.737959 2.782696 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 -0.304721 0.472061 -1.401798 2 6 0 1.007803 0.721927 -0.646576 3 6 0 1.476296 -0.403395 0.142062 4 6 0 0.647026 -1.671785 0.162381 5 6 0 -0.490272 -1.984097 -0.671414 6 1 0 -0.675134 1.298558 -2.082758 7 1 0 1.066389 -2.473657 0.786502 8 1 0 -0.943327 -2.976245 -0.663442 9 6 0 1.667263 1.931761 -0.704610 10 1 0 1.273789 2.723507 -1.300125 11 6 0 2.623747 -0.328447 0.881147 12 1 0 3.200362 0.566333 0.882142 13 6 0 -0.997294 -0.950846 -1.519456 14 1 0 -1.808329 -1.222968 -2.247296 15 1 0 2.938284 -1.164205 1.459316 16 1 0 2.569871 2.074893 -0.153875 17 16 0 -1.040944 0.833720 0.616037 18 8 0 -0.326318 -0.556029 1.236353 19 8 0 -2.766918 0.694929 0.765213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4325474 0.9993526 0.8668968 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 345.0892094844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995710 0.071153 0.055868 -0.019409 Ang= 10.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.130983115576 A.U. after 18 cycles NFock= 17 Conv=0.55D-08 -V/T= 1.0039 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 -0.025065867 0.055421643 -0.044109068 2 6 -0.028696217 -0.038650718 0.028437437 3 6 0.028684161 0.024564838 0.026610414 4 6 -0.015660571 -0.032644321 -0.051452682 5 6 -0.014576480 -0.065459458 0.024108753 6 1 0.011445958 0.025405443 0.001195485 7 1 -0.003309045 -0.002054303 -0.005517294 8 1 0.003384849 -0.004418817 -0.002407476 9 6 -0.033715450 0.045280216 0.000617004 10 1 0.002758465 -0.007928428 0.000962548 11 6 -0.038763705 0.003491241 0.004434137 12 1 0.010148831 -0.002125169 -0.001885557 13 6 0.073676436 -0.012229313 0.001119411 14 1 0.021371188 -0.013943927 -0.011069624 15 1 0.009950106 0.003536290 -0.000592203 16 1 0.005384619 -0.006299373 -0.000674079 17 16 -0.107605321 0.072167159 -0.050525958 18 8 -0.018552955 -0.019651967 -0.003119230 19 8 0.119140999 -0.024461036 0.083867983 ------------------------------------------------------------------- Cartesian Forces: Max 0.119140999 RMS 0.036067157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.147532714 RMS 0.022236223 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 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01415 Eigenvalues --- 0.01726 0.01801 0.02155 0.02156 0.02399 Eigenvalues --- 0.02766 0.04108 0.04331 0.04578 0.06511 Eigenvalues --- 0.09005 0.10880 0.11512 0.13935 0.15759 Eigenvalues --- 0.15959 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16199 0.17307 0.19632 0.21963 0.22062 Eigenvalues --- 0.24865 0.24989 0.25743 0.28537 0.31765 Eigenvalues --- 0.33708 0.33718 0.33923 0.34840 0.37211 Eigenvalues --- 0.37230 0.37230 0.37230 0.37376 0.38790 Eigenvalues --- 0.40005 0.40406 0.43775 0.45564 0.46453 Eigenvalues --- 0.51283 RFO step: Lambda=-1.06059704D-01 EMin= 2.36824035D-03 Quartic linear search produced a step of -0.46074. Iteration 1 RMS(Cart)= 0.12502320 RMS(Int)= 0.02048759 Iteration 2 RMS(Cart)= 0.02089588 RMS(Int)= 0.00139535 Iteration 3 RMS(Cart)= 0.00059207 RMS(Int)= 0.00125893 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00125893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90029 -0.04126 -0.05246 -0.03910 -0.09136 2.80893 R2 2.14133 -0.02737 -0.01275 -0.04946 -0.06221 2.07912 R3 2.99875 -0.10061 -0.07336 -0.14916 -0.22195 2.77680 R4 4.11617 -0.02073 -0.17427 -0.01629 -0.19117 3.92500 R5 2.74354 0.00846 -0.02097 0.03083 0.01083 2.75437 R6 2.60615 -0.03959 0.06120 -0.15154 -0.09034 2.51580 R7 2.86399 -0.02386 -0.04564 -0.00789 -0.05287 2.81112 R8 2.58313 -0.01836 0.06583 -0.11270 -0.04686 2.53626 R9 2.72946 -0.02219 -0.01871 -0.00959 -0.02873 2.70073 R10 2.07732 -0.00311 0.00016 -0.00528 -0.00512 2.07219 R11 3.45656 -0.01604 -0.07577 -0.02544 -0.10125 3.35531 R12 2.06117 -0.00562 0.00344 -0.01135 -0.00791 2.05326 R13 2.70162 -0.06613 -0.01336 -0.11313 -0.12634 2.57528 R14 2.01442 0.00545 0.00153 0.00745 0.00897 2.02339 R15 2.01634 0.00550 0.00114 0.00756 0.00870 2.02504 R16 2.01157 0.00743 0.00210 0.01080 0.01290 2.02447 R17 2.01032 0.00754 0.00235 0.01068 0.01303 2.02335 R18 2.12254 -0.02442 -0.02024 -0.04102 -0.06126 2.06129 R19 3.17726 -0.04583 -0.00484 -0.07047 -0.07638 3.10088 R20 3.28427 -0.14753 -0.02585 -0.27393 -0.29978 2.98449 A1 2.04488 -0.00558 0.01093 -0.01069 0.00055 2.04543 A2 2.16001 0.00525 -0.01230 0.01221 0.00003 2.16003 A3 1.37573 0.01922 -0.01834 0.11361 0.09535 1.47108 A4 2.05646 -0.00176 0.00817 -0.02062 -0.01264 2.04382 A5 1.90193 0.00298 -0.00780 0.01277 0.00334 1.90527 A6 1.64091 -0.01110 -0.01467 -0.03449 -0.04769 1.59321 A7 2.00102 0.00106 0.01907 -0.00712 0.01030 2.01132 A8 2.13063 -0.00961 -0.00746 -0.01840 -0.02516 2.10547 A9 2.15139 0.00848 -0.01156 0.02498 0.01402 2.16541 A10 2.07078 -0.02066 0.00434 -0.04443 -0.04115 2.02963 A11 2.12009 0.01807 -0.00490 0.04218 0.03781 2.15790 A12 2.09203 0.00250 0.00064 0.00163 0.00261 2.09464 A13 2.21939 -0.01036 -0.02448 -0.01693 -0.04204 2.17735 A14 1.99255 0.00096 0.02138 -0.00021 0.02164 2.01419 A15 1.35772 0.02896 -0.00333 0.12653 0.12512 1.48283 A16 2.06055 0.00778 0.00642 0.00407 0.00965 2.07020 A17 1.62266 -0.01367 -0.04116 -0.01204 -0.05060 1.57206 A18 1.89084 -0.00774 0.01618 -0.03892 -0.02537 1.86547 A19 2.11710 -0.00432 -0.00493 -0.00675 -0.01184 2.10525 A20 2.05489 0.00599 0.00877 0.00667 0.01499 2.06988 A21 2.11115 -0.00164 -0.00382 0.00040 -0.00354 2.10762 A22 2.09275 0.00443 -0.00007 0.01287 0.01280 2.10555 A23 2.09493 0.00404 0.00069 0.01161 0.01230 2.10723 A24 2.09551 -0.00847 -0.00062 -0.02448 -0.02511 2.07040 A25 2.09590 0.00486 -0.00070 0.01450 0.01379 2.10969 A26 2.09321 0.00502 0.00104 0.01389 0.01492 2.10813 A27 2.09406 -0.00989 -0.00033 -0.02844 -0.02878 2.06528 A28 2.03677 0.01534 0.01193 0.02037 0.03277 2.06954 A29 2.19005 -0.02069 -0.01959 -0.05441 -0.07466 2.11539 A30 2.05485 0.00555 0.00757 0.03629 0.04328 2.09813 A31 1.63171 0.00719 0.02876 0.02814 0.05702 1.68873 A32 1.98441 -0.01591 -0.19758 -0.02404 -0.22118 1.76323 A33 1.90120 -0.00180 0.00427 0.00887 0.01939 1.92059 A34 2.11035 -0.01320 -0.01294 -0.04625 -0.05891 2.05144 D1 -3.07561 -0.00047 -0.01297 -0.00507 -0.01666 -3.09227 D2 0.08345 0.00362 -0.01699 0.02828 0.01147 0.09492 D3 -0.16236 -0.01158 0.03270 -0.10636 -0.07372 -0.23609 D4 2.99670 -0.00749 0.02868 -0.07301 -0.04559 2.95110 D5 1.36224 -0.01334 0.00581 -0.07433 -0.06733 1.29492 D6 -1.76188 -0.00925 0.00180 -0.04098 -0.03919 -1.80108 D7 0.20491 0.01217 -0.04127 0.10573 0.06465 0.26956 D8 -2.87608 0.00790 -0.03987 0.05909 0.02092 -2.85516 D9 3.11675 0.00053 0.00486 0.00506 0.00923 3.12598 D10 0.03576 -0.00374 0.00627 -0.04158 -0.03450 0.00126 D11 -1.17800 -0.00327 -0.01086 -0.00737 -0.01825 -1.19625 D12 2.02419 -0.00754 -0.00946 -0.05401 -0.06198 1.96221 D13 -1.15149 -0.00657 -0.01212 0.01080 0.00045 -1.15104 D14 -3.11396 -0.00421 0.01149 -0.00726 0.00808 -3.10588 D15 3.12287 -0.00601 -0.01943 -0.00976 -0.02993 3.09295 D16 1.16040 -0.00365 0.00418 -0.02782 -0.02230 1.13810 D17 1.00643 -0.00001 -0.02002 0.02448 0.00338 1.00981 D18 -0.95604 0.00235 0.00359 0.00642 0.01100 -0.94504 D19 -0.01353 -0.00073 0.00177 0.00322 0.00333 -0.01019 D20 -3.12977 0.00293 -0.00334 0.03156 0.02634 -3.10343 D21 3.11037 -0.00508 0.00586 -0.03107 -0.02633 3.08404 D22 -0.00587 -0.00142 0.00075 -0.00274 -0.00332 -0.00920 D23 -0.01669 -0.00298 0.00357 -0.02640 -0.02218 -0.03887 D24 3.12459 -0.00279 0.00363 -0.02396 -0.01968 3.10491 D25 -3.13930 0.00156 -0.00095 0.01023 0.00862 -3.13067 D26 0.00198 0.00175 -0.00089 0.01267 0.01113 0.01311 D27 0.16686 0.01214 -0.03393 0.10995 0.07284 0.23969 D28 -3.13573 0.00090 -0.00157 0.01282 0.00880 -3.12693 D29 -1.30634 0.00406 0.01297 0.02147 0.03492 -1.27142 D30 -2.99967 0.00878 -0.02895 0.08270 0.05128 -2.94839 D31 -0.01907 -0.00246 0.00341 -0.01442 -0.01276 -0.03184 D32 1.81032 0.00070 0.01795 -0.00577 0.01336 1.82368 D33 -0.00799 -0.00079 0.00166 -0.00260 -0.00108 -0.00907 D34 3.12893 -0.00187 0.00260 -0.01296 -0.01051 3.11842 D35 -3.12392 0.00324 -0.00354 0.02673 0.02333 -3.10059 D36 0.01299 0.00216 -0.00260 0.01636 0.01391 0.02690 D37 3.00742 -0.01216 0.02733 -0.08143 -0.05305 2.95437 D38 -0.12447 -0.01574 0.02538 -0.11970 -0.09404 -0.21850 D39 0.03233 0.00009 -0.00677 0.01946 0.01212 0.04445 D40 -3.09955 -0.00349 -0.00872 -0.01882 -0.02887 -3.12842 D41 -1.93332 0.01515 -0.00279 0.07096 0.06905 -1.86426 D42 1.21798 0.01157 -0.00474 0.03268 0.02806 1.24605 D43 1.13298 0.00035 -0.03775 0.00829 -0.03154 1.10144 D44 -1.09091 0.01071 -0.02394 0.03557 0.01244 -1.07847 D45 3.08228 0.00999 -0.01743 0.04625 0.02704 3.10932 D46 -0.05701 0.00196 0.01086 0.00862 0.02027 -0.03673 D47 3.02884 0.00490 0.00853 0.04829 0.05932 3.08816 D48 3.09426 -0.00159 0.00892 -0.02947 -0.02073 3.07353 D49 -0.10308 0.00135 0.00659 0.01019 0.01832 -0.08476 D50 0.00142 0.00497 0.04067 -0.01688 0.02380 0.02521 D51 2.03519 -0.00973 -0.15994 -0.02916 -0.18834 1.84686 Item Value Threshold Converged? Maximum Force 0.147533 0.000450 NO RMS Force 0.022236 0.000300 NO Maximum Displacement 0.884041 0.001800 NO RMS Displacement 0.125637 0.001200 NO Predicted change in Energy=-7.778929D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.955207 1.697806 3.256981 2 6 0 -2.471729 1.607063 3.279452 3 6 0 -1.769725 2.881578 3.194276 4 6 0 -2.620939 4.096483 3.083188 5 6 0 -4.027765 4.131130 3.332495 6 1 0 -4.518118 0.758988 3.367613 7 1 0 -2.077828 5.045926 3.005568 8 1 0 -4.554397 5.078987 3.401706 9 6 0 -1.865055 0.422707 3.319717 10 1 0 -2.436194 -0.481450 3.372325 11 6 0 -0.432721 2.992962 3.157729 12 1 0 0.192675 2.124127 3.198964 13 6 0 -4.699620 2.950769 3.444405 14 1 0 -5.763771 2.945434 3.683923 15 1 0 0.035200 3.952339 3.073648 16 1 0 -0.795783 0.354212 3.302201 17 16 0 -3.692736 2.101382 1.236523 18 8 0 -2.926226 3.539974 1.424971 19 8 0 -5.185674 2.339343 0.779610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486420 0.000000 3 C 2.486278 1.457551 0.000000 4 C 2.750296 2.501599 1.487581 0.000000 5 C 2.435577 2.965632 2.584420 1.429165 0.000000 6 H 1.100221 2.216914 3.476938 3.849553 3.407788 7 H 3.846773 3.472168 2.194296 1.096556 2.178528 8 H 3.436911 4.050519 3.553312 2.192037 1.086537 9 C 2.449194 1.331306 2.463914 3.758183 4.293004 10 H 2.658922 2.090879 3.433052 4.590774 4.879609 11 C 3.754356 2.468418 1.342133 2.451859 3.774958 12 H 4.170137 2.715305 2.103514 3.438025 4.675254 13 C 1.469420 2.606963 2.941367 2.400845 1.362779 14 H 2.238248 3.576642 4.024454 3.400469 2.131454 15 H 4.586925 3.439095 2.102103 2.660065 4.075126 16 H 3.433548 2.092594 2.710681 4.169383 4.971090 17 S 2.077020 2.430795 2.852976 2.922217 2.936873 18 O 2.794396 2.716949 2.213915 1.775553 2.280680 19 O 2.839540 3.761773 4.218215 3.869351 3.326932 6 7 8 9 10 6 H 0.000000 7 H 4.946102 0.000000 8 H 4.320285 2.508268 0.000000 9 C 2.674720 4.638762 5.377753 0.000000 10 H 2.423452 5.551110 5.950303 1.070732 0.000000 11 C 4.661025 2.635183 4.625930 2.946868 4.016403 12 H 4.907506 3.705333 5.595265 2.672763 3.705406 13 C 2.200623 3.384680 2.133595 3.800185 4.111985 14 H 2.536187 4.296324 2.468660 4.657981 4.786794 15 H 5.569256 2.380222 4.737231 4.016195 5.084829 16 H 3.744850 4.872762 6.038259 1.071606 1.842334 17 S 2.650437 3.795759 3.781086 3.240072 3.579325 18 O 3.747247 2.342212 2.987805 3.799145 4.494905 19 O 3.104981 4.683929 3.844418 4.599147 4.715791 11 12 13 14 15 11 C 0.000000 12 H 1.071305 0.000000 13 C 4.276727 4.967709 0.000000 14 H 5.357166 6.032327 1.090785 0.000000 15 H 1.070712 1.839256 4.853775 5.917293 0.000000 16 H 2.667525 2.029853 4.690658 5.616141 3.699903 17 S 3.887627 4.352942 2.570995 3.315324 4.549569 18 O 3.085327 3.857359 2.751401 3.675323 3.414415 19 O 5.354739 5.901375 2.776909 3.022677 5.926373 16 17 18 19 16 H 0.000000 17 S 3.963832 0.000000 18 O 4.267536 1.640914 0.000000 19 O 5.438323 1.579323 2.638771 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 -0.354408 0.762777 -1.136597 2 6 0 0.995030 0.823059 -0.516253 3 6 0 1.491483 -0.439851 0.015770 4 6 0 0.585845 -1.612430 -0.117558 5 6 0 -0.572914 -1.656017 -0.952956 6 1 0 -0.740546 1.687258 -1.591262 7 1 0 0.967657 -2.551632 0.300239 8 1 0 -1.088564 -2.594807 -1.135553 9 6 0 1.648009 1.979520 -0.423567 10 1 0 1.226739 2.877828 -0.826112 11 6 0 2.668358 -0.568976 0.647921 12 1 0 3.314461 0.274564 0.784624 13 6 0 -1.037916 -0.490572 -1.484630 14 1 0 -1.889987 -0.499332 -2.165595 15 1 0 2.979065 -1.515783 1.039638 16 1 0 2.606324 2.030679 0.053250 17 16 0 -1.023160 0.637133 0.825799 18 8 0 -0.362970 -0.827153 1.161379 19 8 0 -2.580218 0.491158 0.605522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5922782 1.0545570 0.9177761 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 352.5998505205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994718 -0.101641 -0.010941 0.009208 Ang= -11.78 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) = 0.421067108141E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013605036 0.017448903 -0.038385500 2 6 -0.019510041 -0.001074457 0.023413303 3 6 0.013351604 0.012502824 0.022638996 4 6 -0.007774933 -0.013709996 -0.058523345 5 6 -0.007583073 0.000922299 0.027730635 6 1 0.002280199 0.004181442 0.004266747 7 1 -0.001810710 0.000132921 -0.004623605 8 1 0.001801293 0.002389328 -0.001349118 9 6 0.002490289 -0.005167733 0.000974081 10 1 0.003312966 -0.008580157 0.001256001 11 6 -0.008432023 0.000782372 0.001346937 12 1 0.008289192 -0.000894449 -0.000682531 13 6 0.014321952 -0.017385271 0.021217690 14 1 0.000194026 -0.005898565 -0.004588266 15 1 0.008291982 0.002226272 0.000098168 16 1 0.004875918 -0.007636416 0.000000901 17 16 -0.082229856 0.042995926 -0.020550888 18 8 0.001880912 -0.006581154 0.005397027 19 8 0.079855337 -0.016654088 0.020362766 ------------------------------------------------------------------- Cartesian Forces: Max 0.082229856 RMS 0.021327662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083887948 RMS 0.010619769 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= -8.89D-02 DEPred=-7.78D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.65D-01 DXNew= 8.4853D-01 1.9937D+00 Trust test= 1.14D+00 RLast= 6.65D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00238 0.01437 Eigenvalues --- 0.01721 0.01804 0.02152 0.02157 0.02415 Eigenvalues --- 0.02790 0.04136 0.04466 0.04710 0.07004 Eigenvalues --- 0.09279 0.10727 0.11528 0.13474 0.15454 Eigenvalues --- 0.15972 0.15996 0.16000 0.16000 0.16025 Eigenvalues --- 0.16257 0.16372 0.19422 0.21775 0.22171 Eigenvalues --- 0.24551 0.24941 0.25187 0.28345 0.29508 Eigenvalues --- 0.33703 0.33717 0.33917 0.34554 0.36412 Eigenvalues --- 0.37230 0.37230 0.37230 0.37321 0.37582 Eigenvalues --- 0.39759 0.40863 0.43764 0.46356 0.47213 Eigenvalues --- 0.54525 RFO step: Lambda=-4.25150017D-02 EMin= 2.36826416D-03 Quartic linear search produced a step of 0.33101. Iteration 1 RMS(Cart)= 0.07129561 RMS(Int)= 0.00894835 Iteration 2 RMS(Cart)= 0.00876433 RMS(Int)= 0.00185156 Iteration 3 RMS(Cart)= 0.00001075 RMS(Int)= 0.00185153 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00185153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80893 0.00215 -0.03024 0.02136 -0.00872 2.80021 R2 2.07912 -0.00431 -0.02059 -0.00225 -0.02284 2.05627 R3 2.77680 -0.02235 -0.07347 -0.02358 -0.09608 2.68072 R4 3.92500 0.00531 -0.06328 0.04571 -0.01787 3.90713 R5 2.75437 0.01585 0.00358 0.04732 0.05243 2.80680 R6 2.51580 0.02396 -0.02990 0.12344 0.09353 2.60934 R7 2.81112 0.00674 -0.01750 0.02972 0.01332 2.82444 R8 2.53626 0.00827 -0.01551 0.05280 0.03729 2.57355 R9 2.70073 0.00817 -0.00951 0.02952 0.01970 2.72043 R10 2.07219 -0.00045 -0.00170 -0.00046 -0.00215 2.07004 R11 3.35531 -0.01178 -0.03352 -0.05555 -0.09010 3.26521 R12 2.05326 0.00113 -0.00262 0.00575 0.00314 2.05639 R13 2.57528 0.00060 -0.04182 0.02628 -0.01486 2.56042 R14 2.02339 0.00554 0.00297 0.01545 0.01842 2.04182 R15 2.02504 0.00535 0.00288 0.01491 0.01779 2.04283 R16 2.02447 0.00554 0.00427 0.01470 0.01897 2.04344 R17 2.02335 0.00561 0.00431 0.01493 0.01924 2.04259 R18 2.06129 -0.00117 -0.02028 0.00738 -0.01290 2.04839 R19 3.10088 -0.01477 -0.02528 -0.04446 -0.07200 3.02888 R20 2.98449 -0.08389 -0.09923 -0.18565 -0.28488 2.69960 A1 2.04543 -0.00466 0.00018 -0.02066 -0.02245 2.02297 A2 2.16003 0.00473 0.00001 -0.00351 -0.01059 2.14944 A3 1.47108 0.00937 0.03156 0.05752 0.08966 1.56074 A4 2.04382 -0.00290 -0.00418 -0.00717 -0.01298 2.03084 A5 1.90527 0.00455 0.00110 0.02165 0.02137 1.92664 A6 1.59321 -0.00254 -0.01579 0.03216 0.01870 1.61191 A7 2.01132 -0.00260 0.00341 -0.01197 -0.01214 1.99918 A8 2.10547 0.00123 -0.00833 0.01032 0.00350 2.10898 A9 2.16541 0.00120 0.00464 0.00048 0.00655 2.17196 A10 2.02963 -0.00695 -0.01362 -0.01424 -0.03031 1.99932 A11 2.15790 0.00473 0.01251 0.00747 0.02110 2.17899 A12 2.09464 0.00206 0.00086 0.00547 0.00701 2.10166 A13 2.17735 -0.00175 -0.01392 -0.01755 -0.03891 2.13844 A14 2.01419 -0.00153 0.00716 -0.00230 0.00410 2.01829 A15 1.48283 0.01302 0.04142 0.06451 0.10891 1.59175 A16 2.07020 0.00101 0.00319 -0.00293 -0.00081 2.06939 A17 1.57206 0.00194 -0.01675 0.07099 0.05720 1.62926 A18 1.86547 -0.00556 -0.00840 -0.04196 -0.05281 1.81266 A19 2.10525 -0.00168 -0.00392 -0.01316 -0.01653 2.08872 A20 2.06988 -0.00272 0.00496 -0.01009 -0.00854 2.06134 A21 2.10762 0.00424 -0.00117 0.02180 0.02124 2.12886 A22 2.10555 0.00504 0.00424 0.02748 0.03169 2.13724 A23 2.10723 0.00488 0.00407 0.02679 0.03083 2.13806 A24 2.07040 -0.00992 -0.00831 -0.05429 -0.06263 2.00777 A25 2.10969 0.00406 0.00456 0.02089 0.02543 2.13512 A26 2.10813 0.00453 0.00494 0.02387 0.02879 2.13692 A27 2.06528 -0.00859 -0.00953 -0.04460 -0.05415 2.01113 A28 2.06954 0.00359 0.01085 -0.00046 0.00802 2.07756 A29 2.11539 -0.00799 -0.02471 -0.02068 -0.04542 2.06997 A30 2.09813 0.00450 0.01433 0.02205 0.03603 2.13416 A31 1.68873 0.00404 0.01887 0.01710 0.03442 1.72315 A32 1.76323 0.00477 -0.07321 0.08442 0.01016 1.77339 A33 1.92059 0.00292 0.00642 0.03342 0.04130 1.96189 A34 2.05144 -0.00092 -0.01950 -0.00379 -0.02486 2.02659 D1 -3.09227 -0.00145 -0.00551 -0.00753 -0.01159 -3.10386 D2 0.09492 0.00240 0.00380 0.01988 0.02324 0.11817 D3 -0.23609 -0.01365 -0.02440 -0.13781 -0.16116 -0.39725 D4 2.95110 -0.00981 -0.01509 -0.11040 -0.12633 2.82477 D5 1.29492 -0.01102 -0.02229 -0.05976 -0.07883 1.21609 D6 -1.80108 -0.00717 -0.01297 -0.03236 -0.04399 -1.84507 D7 0.26956 0.01411 0.02140 0.14546 0.16695 0.43651 D8 -2.85516 0.00778 0.00692 0.08327 0.09267 -2.76249 D9 3.12598 0.00165 0.00305 0.01326 0.01533 3.14132 D10 0.00126 -0.00469 -0.01142 -0.04893 -0.05895 -0.05768 D11 -1.19625 0.00476 -0.00604 0.05451 0.04711 -1.14915 D12 1.96221 -0.00158 -0.02052 -0.00768 -0.02717 1.93504 D13 -1.15104 -0.00025 0.00015 0.02287 0.02686 -1.12418 D14 -3.10588 -0.00532 0.00267 -0.03371 -0.02834 -3.13422 D15 3.09295 0.00123 -0.00991 0.02391 0.01455 3.10750 D16 1.13810 -0.00384 -0.00738 -0.03267 -0.04065 1.09745 D17 1.00981 0.00440 0.00112 0.01365 0.01555 1.02535 D18 -0.94504 -0.00067 0.00364 -0.04294 -0.03965 -0.98469 D19 -0.01019 -0.00091 0.00110 -0.00449 -0.00544 -0.01564 D20 -3.10343 0.00294 0.00872 0.02644 0.03234 -3.07109 D21 3.08404 -0.00490 -0.00872 -0.03269 -0.04183 3.04221 D22 -0.00920 -0.00105 -0.00110 -0.00176 -0.00404 -0.01324 D23 -0.03887 -0.00296 -0.00734 -0.02804 -0.03464 -0.07351 D24 3.10491 -0.00237 -0.00651 -0.01446 -0.02023 3.08468 D25 -3.13067 0.00134 0.00285 0.00219 0.00430 -3.12637 D26 0.01311 0.00193 0.00368 0.01577 0.01871 0.03182 D27 0.23969 0.01430 0.02411 0.14522 0.16449 0.40419 D28 -3.12693 0.00270 0.00291 0.02722 0.02735 -3.09958 D29 -1.27142 0.00258 0.01156 0.01088 0.02204 -1.24938 D30 -2.94839 0.01069 0.01697 0.11557 0.12902 -2.81938 D31 -0.03184 -0.00091 -0.00422 -0.00243 -0.00812 -0.03996 D32 1.82368 -0.00103 0.00442 -0.01877 -0.01343 1.81025 D33 -0.00907 -0.00168 -0.00036 -0.01932 -0.01977 -0.02884 D34 3.11842 -0.00167 -0.00348 -0.00612 -0.00969 3.10874 D35 -3.10059 0.00254 0.00772 0.01321 0.02103 -3.07957 D36 0.02690 0.00254 0.00460 0.02642 0.03111 0.05801 D37 2.95437 -0.01023 -0.01756 -0.09529 -0.11135 2.84302 D38 -0.21850 -0.01604 -0.03113 -0.14727 -0.17719 -0.39570 D39 0.04445 0.00202 0.00401 0.02620 0.02922 0.07367 D40 -3.12842 -0.00380 -0.00956 -0.02578 -0.03663 3.11814 D41 -1.86426 0.00712 0.02286 0.03416 0.05715 -1.80712 D42 1.24605 0.00131 0.00929 -0.01782 -0.00870 1.23735 D43 1.10144 0.00350 -0.01044 0.02004 0.01149 1.11293 D44 -1.07847 0.00624 0.00412 0.04913 0.05027 -1.02820 D45 3.10932 0.00548 0.00895 0.03472 0.04222 -3.13164 D46 -0.03673 0.00142 0.00671 0.00060 0.00836 -0.02837 D47 3.08816 0.00757 0.01964 0.06174 0.08468 -3.11035 D48 3.07353 -0.00452 -0.00686 -0.05210 -0.05980 3.01373 D49 -0.08476 0.00163 0.00606 0.00903 0.01651 -0.06825 D50 0.02521 -0.00246 0.00788 -0.03296 -0.02470 0.00052 D51 1.84686 0.00500 -0.06234 0.07289 0.01190 1.85876 Item Value Threshold Converged? Maximum Force 0.083888 0.000450 NO RMS Force 0.010620 0.000300 NO Maximum Displacement 0.259926 0.001800 NO RMS Displacement 0.072249 0.001200 NO Predicted change in Energy=-3.863590D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.965796 1.720455 3.190551 2 6 0 -2.491897 1.604072 3.289659 3 6 0 -1.762992 2.894353 3.189777 4 6 0 -2.638716 4.088167 2.985229 5 6 0 -4.027259 4.103672 3.364876 6 1 0 -4.524232 0.792701 3.297576 7 1 0 -2.117007 5.044212 2.868021 8 1 0 -4.549089 5.053803 3.460357 9 6 0 -1.883145 0.367053 3.365939 10 1 0 -2.445857 -0.553510 3.423925 11 6 0 -0.407308 3.023165 3.175530 12 1 0 0.255367 2.173253 3.263941 13 6 0 -4.670762 2.916907 3.480180 14 1 0 -5.722501 2.850973 3.734082 15 1 0 0.083004 3.980822 3.071512 16 1 0 -0.808838 0.248663 3.387184 17 16 0 -3.771320 2.217803 1.193140 18 8 0 -2.983006 3.602980 1.363005 19 8 0 -5.134262 2.410217 0.810812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481805 0.000000 3 C 2.496074 1.485296 0.000000 4 C 2.722014 2.506983 1.494632 0.000000 5 C 2.390375 2.934450 2.572940 1.439591 0.000000 6 H 1.088132 2.188326 3.471744 3.809570 3.348737 7 H 3.816989 3.486099 2.202441 1.095418 2.186445 8 H 3.394736 4.020177 3.535361 2.192652 1.088197 9 C 2.489959 1.380802 2.536280 3.816087 4.308080 10 H 2.745104 2.162245 3.522625 4.666349 4.918705 11 C 3.789474 2.524353 1.361864 2.479843 3.782511 12 H 4.246013 2.805724 2.144588 3.481421 4.698680 13 C 1.418576 2.550938 2.922322 2.397089 1.354918 14 H 2.158589 3.491286 3.996981 3.406047 2.139956 15 H 4.638557 3.510932 2.145251 2.725202 4.122550 16 H 3.488728 2.163176 2.819406 4.272213 5.021934 17 S 2.067566 2.531597 2.911643 2.827126 2.887637 18 O 2.801732 2.819365 2.308177 1.727876 2.312714 19 O 2.739388 3.711691 4.154434 3.710978 3.258296 6 7 8 9 10 6 H 0.000000 7 H 4.904548 0.000000 8 H 4.264283 2.503193 0.000000 9 C 2.676040 4.709398 5.392754 0.000000 10 H 2.479494 5.634861 5.988895 1.080482 0.000000 11 C 4.683900 2.665007 4.621576 3.044549 4.124315 12 H 4.975100 3.745306 5.605260 2.801071 3.841541 13 C 2.137069 3.379619 2.140449 3.779631 4.122761 14 H 2.421336 4.308125 2.510833 4.587596 4.735303 15 H 5.607302 2.451990 4.770615 4.124531 5.203796 16 H 3.756083 4.997812 6.089680 1.081020 1.823366 17 S 2.650743 3.678392 3.713232 3.422213 3.796502 18 O 3.743743 2.256585 2.992722 3.961397 4.670367 19 O 3.028612 4.502651 3.788279 4.612262 4.779075 11 12 13 14 15 11 C 0.000000 12 H 1.081344 0.000000 13 C 4.275644 4.986634 0.000000 14 H 5.347233 6.034504 1.083960 0.000000 15 H 1.080895 1.825936 4.888477 5.951423 0.000000 16 H 2.811384 2.202672 4.694957 5.571035 3.850199 17 S 3.986861 4.528180 2.555052 3.265639 4.635983 18 O 3.202445 4.018051 2.793142 3.700318 3.530181 19 O 5.320873 5.926390 2.756282 3.014266 5.898934 16 17 18 19 16 H 0.000000 17 S 4.179431 0.000000 18 O 4.480597 1.602813 0.000000 19 O 5.478987 1.428568 2.521012 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 -0.320048 0.896743 -1.007073 2 6 0 1.044751 0.860578 -0.431084 3 6 0 1.496303 -0.486613 0.001677 4 6 0 0.489409 -1.572987 -0.198020 5 6 0 -0.573744 -1.474965 -1.163691 6 1 0 -0.659416 1.866609 -1.365155 7 1 0 0.788363 -2.566687 0.152876 8 1 0 -1.104243 -2.373014 -1.473933 9 6 0 1.762549 2.024238 -0.238023 10 1 0 1.396610 2.990446 -0.554207 11 6 0 2.677038 -0.747540 0.628140 12 1 0 3.403053 0.025583 0.839066 13 6 0 -0.954710 -0.239978 -1.570478 14 1 0 -1.766011 -0.086484 -2.272759 15 1 0 2.953867 -1.740563 0.953107 16 1 0 2.738420 2.034391 0.226926 17 16 0 -1.099225 0.508343 0.868255 18 8 0 -0.485329 -0.955807 1.088265 19 8 0 -2.501211 0.475728 0.595899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5908986 1.0400797 0.9143175 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 352.5535685713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998208 -0.056621 0.013067 0.014304 Ang= -6.86 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) = 0.115740418165E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015150597 -0.014491141 -0.029033312 2 6 0.021973322 -0.038261686 0.013429495 3 6 0.027430966 -0.002779641 0.012090704 4 6 -0.007298915 -0.012428358 -0.051279869 5 6 -0.000714338 0.014092930 0.020086955 6 1 -0.000944480 -0.004891375 0.001696008 7 1 -0.001305688 0.000308263 -0.003122892 8 1 0.001851926 0.000417175 0.000756398 9 6 -0.017712612 0.042499480 -0.000977543 10 1 0.001967262 0.002314442 0.000177186 11 6 -0.029080453 -0.004165777 0.002177413 12 1 0.000352102 0.001682818 -0.000094962 13 6 -0.008115054 0.007695230 0.022088139 14 1 -0.005210963 0.000349735 -0.000357447 15 1 0.000763251 -0.001586229 0.000350056 16 1 -0.003219277 -0.000252221 0.000002528 17 16 0.013732622 0.006154335 0.003024782 18 8 0.014945441 0.005811971 0.022241345 19 8 -0.024565709 -0.002469952 -0.013254984 ------------------------------------------------------------------- Cartesian Forces: Max 0.051279869 RMS 0.015233253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048326476 RMS 0.007862837 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.05D-02 DEPred=-3.86D-02 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 6.21D-01 DXNew= 1.4270D+00 1.8621D+00 Trust test= 7.90D-01 RLast= 6.21D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00238 0.01429 Eigenvalues --- 0.01717 0.01803 0.02158 0.02170 0.02475 Eigenvalues --- 0.02770 0.04171 0.04622 0.04881 0.06719 Eigenvalues --- 0.08525 0.10651 0.11297 0.13674 0.15226 Eigenvalues --- 0.15658 0.15856 0.15949 0.16000 0.16000 Eigenvalues --- 0.16009 0.16061 0.18808 0.21381 0.21908 Eigenvalues --- 0.24659 0.24843 0.25538 0.29092 0.32702 Eigenvalues --- 0.33715 0.33724 0.33913 0.35842 0.37219 Eigenvalues --- 0.37230 0.37230 0.37317 0.37363 0.39566 Eigenvalues --- 0.40286 0.43542 0.45858 0.46346 0.53894 Eigenvalues --- 0.58308 RFO step: Lambda=-2.39801452D-02 EMin= 2.36826591D-03 Quartic linear search produced a step of -0.00145. Iteration 1 RMS(Cart)= 0.05662191 RMS(Int)= 0.00254621 Iteration 2 RMS(Cart)= 0.00321250 RMS(Int)= 0.00125346 Iteration 3 RMS(Cart)= 0.00000856 RMS(Int)= 0.00125345 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00125345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80021 -0.00059 0.00001 -0.00770 -0.00749 2.79271 R2 2.05627 0.00482 0.00003 0.00354 0.00357 2.05985 R3 2.68072 0.02264 0.00014 0.02248 0.02310 2.70382 R4 3.90713 0.00731 0.00003 0.02707 0.02659 3.93372 R5 2.80680 -0.00848 -0.00008 -0.00168 -0.00129 2.80551 R6 2.60934 -0.04833 -0.00014 -0.09885 -0.09899 2.51035 R7 2.82444 0.00404 -0.00002 0.00645 0.00661 2.83106 R8 2.57355 -0.02825 -0.00005 -0.04694 -0.04699 2.52655 R9 2.72043 0.00761 -0.00003 0.01104 0.01152 2.73196 R10 2.07004 -0.00002 0.00000 -0.00135 -0.00134 2.06870 R11 3.26521 -0.02023 0.00013 -0.11018 -0.11048 3.15474 R12 2.05639 -0.00046 0.00000 -0.00135 -0.00135 2.05504 R13 2.56042 0.00822 0.00002 0.01874 0.01982 2.58025 R14 2.04182 -0.00299 -0.00003 -0.00081 -0.00083 2.04098 R15 2.04283 -0.00317 -0.00003 -0.00132 -0.00135 2.04148 R16 2.04344 -0.00111 -0.00003 0.00381 0.00378 2.04723 R17 2.04259 -0.00109 -0.00003 0.00406 0.00403 2.04663 R18 2.04839 0.00495 0.00002 0.00758 0.00760 2.05599 R19 3.02888 0.00527 0.00010 -0.02434 -0.02573 3.00315 R20 2.69960 0.02665 0.00041 -0.00967 -0.00926 2.69034 A1 2.02297 -0.00038 0.00003 -0.01153 -0.01284 2.01014 A2 2.14944 -0.00369 0.00002 -0.04318 -0.04834 2.10110 A3 1.56074 0.00266 -0.00013 0.04708 0.04919 1.60993 A4 2.03084 0.00086 0.00002 0.00668 0.00516 2.03600 A5 1.92664 0.00150 -0.00003 0.00963 0.00828 1.93492 A6 1.61191 0.00278 -0.00003 0.04881 0.05068 1.66259 A7 1.99918 0.00175 0.00002 0.00114 -0.00113 1.99805 A8 2.10898 0.00270 -0.00001 0.00808 0.00913 2.11810 A9 2.17196 -0.00459 -0.00001 -0.01049 -0.00937 2.16259 A10 1.99932 0.00313 0.00004 -0.00384 -0.00610 1.99322 A11 2.17899 -0.00415 -0.00003 -0.00436 -0.00331 2.17569 A12 2.10166 0.00087 -0.00001 0.00644 0.00745 2.10910 A13 2.13844 -0.00130 0.00006 -0.04098 -0.04741 2.09103 A14 2.01829 0.00064 -0.00001 0.00593 0.00511 2.02340 A15 1.59175 0.00147 -0.00016 0.05410 0.05672 1.64847 A16 2.06939 -0.00215 0.00000 -0.00512 -0.00559 2.06380 A17 1.62926 0.00908 -0.00008 0.08907 0.09139 1.72065 A18 1.81266 -0.00312 0.00008 -0.03820 -0.03938 1.77328 A19 2.08872 0.00012 0.00002 -0.00915 -0.00854 2.08018 A20 2.06134 -0.00353 0.00001 -0.01181 -0.01429 2.04705 A21 2.12886 0.00308 -0.00003 0.01617 0.01675 2.14561 A22 2.13724 0.00024 -0.00005 0.01067 0.01062 2.14786 A23 2.13806 0.00050 -0.00004 0.01151 0.01145 2.14951 A24 2.00777 -0.00074 0.00009 -0.02232 -0.02224 1.98553 A25 2.13512 0.00082 -0.00004 0.01220 0.01216 2.14728 A26 2.13692 0.00103 -0.00004 0.01451 0.01446 2.15138 A27 2.01113 -0.00185 0.00008 -0.02669 -0.02662 1.98452 A28 2.07756 -0.00371 -0.00001 -0.00645 -0.00910 2.06846 A29 2.06997 0.00246 0.00007 -0.00534 -0.00487 2.06510 A30 2.13416 0.00104 -0.00005 0.00853 0.00897 2.14313 A31 1.72315 -0.00412 -0.00005 -0.00492 -0.00705 1.71610 A32 1.77339 0.00891 -0.00001 0.05185 0.05153 1.82491 A33 1.96189 0.00663 -0.00006 0.04881 0.04800 2.00989 A34 2.02659 0.00592 0.00004 0.01723 0.01631 2.04290 D1 -3.10386 -0.00149 0.00002 -0.01230 -0.01264 -3.11649 D2 0.11817 0.00064 -0.00003 0.00491 0.00432 0.12248 D3 -0.39725 -0.00949 0.00023 -0.13383 -0.13218 -0.52943 D4 2.82477 -0.00736 0.00018 -0.11662 -0.11523 2.70954 D5 1.21609 -0.00449 0.00011 -0.04552 -0.04507 1.17102 D6 -1.84507 -0.00237 0.00006 -0.02831 -0.02812 -1.87319 D7 0.43651 0.00926 -0.00024 0.14003 0.13815 0.57466 D8 -2.76249 0.00531 -0.00013 0.07761 0.07678 -2.68571 D9 3.14132 0.00094 -0.00002 0.01377 0.01256 -3.12931 D10 -0.05768 -0.00301 0.00009 -0.04865 -0.04881 -0.10650 D11 -1.14915 0.00444 -0.00007 0.05401 0.05333 -1.09582 D12 1.93504 0.00050 0.00004 -0.00840 -0.00804 1.92700 D13 -1.12418 0.00573 -0.00004 0.03678 0.03674 -1.08744 D14 -3.13422 -0.00240 0.00004 -0.02705 -0.02684 3.12212 D15 3.10750 0.00477 -0.00002 0.02801 0.02765 3.13514 D16 1.09745 -0.00337 0.00006 -0.03582 -0.03594 1.06152 D17 1.02535 0.00219 -0.00002 -0.00372 -0.00457 1.02079 D18 -0.98469 -0.00594 0.00006 -0.06754 -0.06815 -1.05284 D19 -0.01564 -0.00030 0.00001 -0.00934 -0.00927 -0.02491 D20 -3.07109 0.00171 -0.00005 0.01387 0.01343 -3.05766 D21 3.04221 -0.00211 0.00006 -0.02626 -0.02573 3.01648 D22 -0.01324 -0.00011 0.00001 -0.00305 -0.00303 -0.01627 D23 -0.07351 -0.00127 0.00005 -0.01877 -0.01863 -0.09215 D24 3.08468 -0.00097 0.00003 -0.00805 -0.00794 3.07674 D25 -3.12637 0.00072 -0.00001 -0.00046 -0.00055 -3.12692 D26 0.03182 0.00102 -0.00003 0.01026 0.01015 0.04197 D27 0.40419 0.01195 -0.00024 0.15427 0.15284 0.55703 D28 -3.09958 0.00296 -0.00004 0.03128 0.03087 -3.06872 D29 -1.24938 0.00031 -0.00003 0.01675 0.01670 -1.23268 D30 -2.81938 0.00976 -0.00019 0.13163 0.13055 -2.68882 D31 -0.03996 0.00077 0.00001 0.00863 0.00858 -0.03138 D32 1.81025 -0.00188 0.00002 -0.00589 -0.00559 1.80466 D33 -0.02884 -0.00109 0.00003 -0.01303 -0.01293 -0.04177 D34 3.10874 -0.00086 0.00001 -0.00657 -0.00648 3.10226 D35 -3.07957 0.00095 -0.00003 0.01196 0.01186 -3.06771 D36 0.05801 0.00117 -0.00005 0.01843 0.01831 0.07632 D37 2.84302 -0.00680 0.00016 -0.10291 -0.10165 2.74138 D38 -0.39570 -0.01032 0.00026 -0.15648 -0.15404 -0.54974 D39 0.07367 0.00188 -0.00004 0.02164 0.02128 0.09495 D40 3.11814 -0.00164 0.00005 -0.03193 -0.03111 3.08702 D41 -1.80712 0.00066 -0.00008 0.01467 0.01398 -1.79314 D42 1.23735 -0.00286 0.00001 -0.03890 -0.03842 1.19893 D43 1.11293 -0.00034 -0.00002 0.00742 0.00939 1.12231 D44 -1.02820 0.00028 -0.00007 0.03850 0.03756 -0.99064 D45 -3.13164 0.00029 -0.00006 0.02346 0.02380 -3.10785 D46 -0.02837 0.00062 -0.00001 0.00789 0.00792 -0.02045 D47 -3.11035 0.00468 -0.00012 0.07321 0.07271 -3.03764 D48 3.01373 -0.00317 0.00009 -0.04852 -0.04817 2.96556 D49 -0.06825 0.00089 -0.00002 0.01680 0.01662 -0.05163 D50 0.00052 -0.00485 0.00004 -0.02900 -0.02905 -0.02853 D51 1.85876 0.00503 -0.00002 0.04039 0.04046 1.89923 Item Value Threshold Converged? Maximum Force 0.048326 0.000450 NO RMS Force 0.007863 0.000300 NO Maximum Displacement 0.215753 0.001800 NO RMS Displacement 0.057933 0.001200 NO Predicted change in Energy=-1.443730D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.961831 1.707390 3.136533 2 6 0 -2.495833 1.596849 3.287010 3 6 0 -1.767643 2.886312 3.181670 4 6 0 -2.647132 4.067732 2.907543 5 6 0 -3.997456 4.093444 3.423275 6 1 0 -4.510094 0.770591 3.236367 7 1 0 -2.132973 5.021882 2.753849 8 1 0 -4.495167 5.050784 3.558924 9 6 0 -1.898551 0.414658 3.388900 10 1 0 -2.441970 -0.516608 3.451573 11 6 0 -0.436544 3.011052 3.194735 12 1 0 0.234151 2.169958 3.322676 13 6 0 -4.643672 2.896880 3.545669 14 1 0 -5.690062 2.819022 3.833261 15 1 0 0.072305 3.960300 3.080919 16 1 0 -0.825939 0.297139 3.441367 17 16 0 -3.796945 2.260335 1.136465 18 8 0 -2.988493 3.613639 1.337761 19 8 0 -5.141765 2.418398 0.696801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477841 0.000000 3 C 2.491256 1.484612 0.000000 4 C 2.711474 2.504426 1.498132 0.000000 5 C 2.403486 2.916578 2.547078 1.445689 0.000000 6 H 1.090023 2.177732 3.464146 3.801302 3.367356 7 H 3.804870 3.485223 2.208429 1.094707 2.187790 8 H 3.411913 4.000118 3.502378 2.192242 1.087482 9 C 2.447850 1.328421 2.483778 3.759924 4.235569 10 H 2.712083 2.120538 3.479573 4.621064 4.865482 11 C 3.759066 2.499832 1.336995 2.466931 3.728793 12 H 4.225504 2.789720 2.130780 3.475006 4.649345 13 C 1.430799 2.523925 2.898991 2.400890 1.365409 14 H 2.169778 3.463408 3.976741 3.416966 2.158045 15 H 4.620926 3.496242 2.132841 2.727075 4.086305 16 H 3.451891 2.121702 2.767321 4.221265 4.946795 17 S 2.081636 2.599606 2.948352 2.779473 2.937685 18 O 2.795846 2.847758 2.327978 1.669414 2.365922 19 O 2.801797 3.792767 4.216422 3.718989 3.398365 6 7 8 9 10 6 H 0.000000 7 H 4.894590 0.000000 8 H 4.292356 2.495785 0.000000 9 C 2.640097 4.656689 5.316483 0.000000 10 H 2.445472 5.590811 5.934896 1.080040 0.000000 11 C 4.649216 2.667525 4.556925 2.986039 4.065966 12 H 4.947074 3.749708 5.542691 2.762948 3.794189 13 C 2.152816 3.383226 2.159058 3.704280 4.063034 14 H 2.438170 4.320950 2.546330 4.511538 4.671425 15 H 5.585409 2.469247 4.720111 4.068256 5.147977 16 H 3.720105 4.950174 6.006180 1.080306 1.809376 17 S 2.671612 3.607060 3.760643 3.476188 3.860971 18 O 3.742045 2.172642 3.044507 3.953305 4.671812 19 O 3.092519 4.479109 3.941991 4.666991 4.846846 11 12 13 14 15 11 C 0.000000 12 H 1.083347 0.000000 13 C 4.223282 4.936729 0.000000 14 H 5.295662 5.981494 1.087981 0.000000 15 H 1.083029 1.813826 4.856675 5.922281 0.000000 16 H 2.752777 2.155303 4.620023 5.493010 3.788867 17 S 4.011527 4.586657 2.631806 3.341965 4.652084 18 O 3.213083 4.050868 2.851003 3.762634 3.539387 19 O 5.360039 5.988106 2.931397 3.209129 5.937004 16 17 18 19 16 H 0.000000 17 S 4.241885 0.000000 18 O 4.483410 1.589197 0.000000 19 O 5.537033 1.423668 2.544801 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 -0.287564 0.929579 -0.972156 2 6 0 1.068636 0.884311 -0.386763 3 6 0 1.505257 -0.465641 0.050346 4 6 0 0.478273 -1.537935 -0.149381 5 6 0 -0.444415 -1.451572 -1.258978 6 1 0 -0.610113 1.911162 -1.319444 7 1 0 0.743152 -2.530769 0.228114 8 1 0 -0.916374 -2.359116 -1.628079 9 6 0 1.767365 1.994010 -0.174523 10 1 0 1.430338 2.971364 -0.487061 11 6 0 2.651569 -0.724602 0.687890 12 1 0 3.388665 0.037484 0.910497 13 6 0 -0.812020 -0.203022 -1.671690 14 1 0 -1.570619 -0.033621 -2.432962 15 1 0 2.931773 -1.713916 1.028033 16 1 0 2.735705 2.000029 0.304373 17 16 0 -1.178256 0.458085 0.849264 18 8 0 -0.530121 -0.977923 1.057464 19 8 0 -2.575258 0.457580 0.575015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5908739 1.0181387 0.9128214 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 352.2289342638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999739 -0.010047 0.019988 -0.004625 Ang= -2.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.509349441779E-02 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9999 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 0.004185369 -0.002365073 -0.026040950 2 6 -0.002241283 0.010701818 0.003528747 3 6 0.003788681 -0.000338494 0.006559385 4 6 -0.006746336 -0.009691053 -0.044431733 5 6 -0.009525250 -0.000875827 0.011497526 6 1 -0.001977944 -0.002696730 -0.000577580 7 1 -0.000136113 0.001549282 -0.001622219 8 1 0.001368207 -0.001281162 0.002736324 9 6 0.008354389 -0.012795559 0.003969393 10 1 0.001224477 -0.001079871 -0.000008836 11 6 0.001256171 -0.000115336 0.002543588 12 1 0.000320286 0.001145141 0.000263625 13 6 -0.002133805 0.014387060 0.008877753 14 1 -0.001203763 0.001288187 0.001424897 15 1 0.000253763 -0.001126741 0.000178638 16 1 0.000097357 -0.001725094 0.000286168 17 16 0.013402137 -0.008200299 0.011801776 18 8 0.014736177 0.013896832 0.027981256 19 8 -0.025022521 -0.000677080 -0.008967758 ------------------------------------------------------------------- Cartesian Forces: Max 0.044431733 RMS 0.010347812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026330984 RMS 0.005144720 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.67D-02 DEPred=-1.44D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 2.4000D+00 1.4216D+00 Trust test= 1.15D+00 RLast= 4.74D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00239 0.01417 Eigenvalues --- 0.01663 0.01805 0.02131 0.02176 0.02527 Eigenvalues --- 0.02740 0.02901 0.04829 0.05041 0.06445 Eigenvalues --- 0.08374 0.10345 0.11654 0.13321 0.14474 Eigenvalues --- 0.15194 0.15737 0.15834 0.15942 0.16000 Eigenvalues --- 0.16001 0.16013 0.18333 0.20625 0.21829 Eigenvalues --- 0.24598 0.24770 0.25767 0.29259 0.33708 Eigenvalues --- 0.33720 0.33892 0.34901 0.36000 0.37190 Eigenvalues --- 0.37230 0.37230 0.37265 0.37322 0.39559 Eigenvalues --- 0.40366 0.43281 0.46273 0.46907 0.51608 Eigenvalues --- 0.73521 RFO step: Lambda=-1.66562113D-02 EMin= 2.36824675D-03 Quartic linear search produced a step of 0.50677. Iteration 1 RMS(Cart)= 0.08020511 RMS(Int)= 0.00593033 Iteration 2 RMS(Cart)= 0.00738596 RMS(Int)= 0.00313533 Iteration 3 RMS(Cart)= 0.00004991 RMS(Int)= 0.00313515 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00313515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79271 0.00789 -0.00380 0.01256 0.00968 2.80239 R2 2.05985 0.00326 0.00181 0.00756 0.00937 2.06921 R3 2.70382 0.01470 0.01171 0.02749 0.04034 2.74416 R4 3.93372 -0.00724 0.01347 -0.05171 -0.03986 3.89386 R5 2.80551 0.00017 -0.00066 0.00175 0.00294 2.80845 R6 2.51035 0.01856 -0.05016 0.06064 0.01048 2.52083 R7 2.83106 0.00616 0.00335 0.01072 0.01463 2.84569 R8 2.52655 0.00184 -0.02382 0.00067 -0.02315 2.50341 R9 2.73196 0.00940 0.00584 0.02300 0.02991 2.76187 R10 2.06870 0.00151 -0.00068 0.00512 0.00444 2.07314 R11 3.15474 -0.02494 -0.05599 -0.16574 -0.22271 2.93202 R12 2.05504 -0.00141 -0.00068 -0.00606 -0.00674 2.04830 R13 2.58025 -0.00655 0.01005 -0.02256 -0.01004 2.57020 R14 2.04098 0.00031 -0.00042 0.00112 0.00069 2.04167 R15 2.04148 0.00030 -0.00068 0.00097 0.00028 2.04176 R16 2.04723 -0.00066 0.00192 -0.00120 0.00072 2.04795 R17 2.04663 -0.00089 0.00204 -0.00192 0.00013 2.04676 R18 2.05599 0.00144 0.00385 0.00023 0.00408 2.06007 R19 3.00315 0.01220 -0.01304 0.02391 0.00669 3.00984 R20 2.69034 0.02633 -0.00469 0.06810 0.06340 2.75375 A1 2.01014 -0.00066 -0.00651 -0.00180 -0.01121 1.99892 A2 2.10110 -0.00222 -0.02450 -0.03907 -0.07589 2.02520 A3 1.60993 0.00384 0.02493 0.06123 0.09118 1.70111 A4 2.03600 0.00042 0.00261 -0.00622 -0.00612 2.02987 A5 1.93492 -0.00011 0.00420 -0.00428 -0.00333 1.93159 A6 1.66259 0.00053 0.02568 0.02525 0.05625 1.71884 A7 1.99805 -0.00179 -0.00057 -0.01075 -0.01669 1.98136 A8 2.11810 0.00309 0.00463 0.01600 0.02322 2.14132 A9 2.16259 -0.00133 -0.00475 -0.00419 -0.00614 2.15645 A10 1.99322 0.00028 -0.00309 -0.00893 -0.01748 1.97574 A11 2.17569 -0.00115 -0.00168 0.00081 0.00204 2.17772 A12 2.10910 0.00082 0.00377 0.00871 0.01502 2.12412 A13 2.09103 -0.00157 -0.02403 -0.04286 -0.08299 2.00804 A14 2.02340 -0.00032 0.00259 0.00126 0.00077 2.02417 A15 1.64847 0.00365 0.02875 0.06509 0.10000 1.74847 A16 2.06380 -0.00082 -0.00283 -0.01106 -0.01624 2.04756 A17 1.72065 0.00315 0.04632 0.05832 0.11092 1.83157 A18 1.77328 -0.00122 -0.01996 -0.01556 -0.03834 1.73494 A19 2.08018 0.00052 -0.00433 0.00684 0.00461 2.08478 A20 2.04705 -0.00034 -0.00724 -0.01034 -0.02325 2.02380 A21 2.14561 -0.00034 0.00849 0.00211 0.01305 2.15867 A22 2.14786 0.00101 0.00538 0.00851 0.01388 2.16174 A23 2.14951 0.00125 0.00580 0.01041 0.01620 2.16572 A24 1.98553 -0.00226 -0.01127 -0.01873 -0.03001 1.95552 A25 2.14728 0.00076 0.00616 0.00717 0.01330 2.16058 A26 2.15138 0.00040 0.00733 0.00463 0.01192 2.16331 A27 1.98452 -0.00116 -0.01349 -0.01182 -0.02535 1.95917 A28 2.06846 -0.00074 -0.00461 -0.00604 -0.01644 2.05202 A29 2.06510 0.00208 -0.00247 0.01022 0.00967 2.07477 A30 2.14313 -0.00147 0.00454 -0.00547 0.00140 2.14453 A31 1.71610 -0.00348 -0.00357 -0.01479 -0.02313 1.69297 A32 1.82491 0.00145 0.02611 -0.01303 0.01378 1.83870 A33 2.00989 0.00355 0.02432 0.04249 0.06693 2.07682 A34 2.04290 0.00389 0.00827 0.01689 0.02328 2.06618 D1 -3.11649 -0.00080 -0.00640 -0.00916 -0.01505 -3.13154 D2 0.12248 -0.00033 0.00219 -0.02028 -0.01887 0.10361 D3 -0.52943 -0.00520 -0.06699 -0.09791 -0.16024 -0.68967 D4 2.70954 -0.00473 -0.05839 -0.10903 -0.16406 2.54548 D5 1.17102 -0.00256 -0.02284 -0.03651 -0.05824 1.11278 D6 -1.87319 -0.00208 -0.01425 -0.04763 -0.06207 -1.93526 D7 0.57466 0.00570 0.07001 0.10196 0.16759 0.74225 D8 -2.68571 0.00443 0.03891 0.08986 0.12627 -2.55944 D9 -3.12931 0.00089 0.00636 0.01308 0.01771 -3.11160 D10 -0.10650 -0.00037 -0.02474 0.00098 -0.02361 -0.13011 D11 -1.09582 0.00123 0.02702 0.02118 0.04641 -1.04941 D12 1.92700 -0.00003 -0.00407 0.00908 0.00509 1.93209 D13 -1.08744 0.00166 0.01862 0.03356 0.05230 -1.03513 D14 3.12212 -0.00130 -0.01360 -0.00266 -0.01544 3.10668 D15 3.13514 0.00067 0.01401 0.00887 0.02200 -3.12604 D16 1.06152 -0.00229 -0.01821 -0.02735 -0.04574 1.01577 D17 1.02079 -0.00003 -0.00232 0.00465 0.00091 1.02170 D18 -1.05284 -0.00299 -0.03454 -0.03157 -0.06683 -1.11967 D19 -0.02491 -0.00037 -0.00470 -0.01158 -0.01639 -0.04130 D20 -3.05766 0.00014 0.00680 -0.01821 -0.01297 -3.07063 D21 3.01648 -0.00057 -0.01304 0.00113 -0.01067 3.00581 D22 -0.01627 -0.00007 -0.00154 -0.00550 -0.00725 -0.02353 D23 -0.09215 -0.00013 -0.00944 0.01936 0.01044 -0.08171 D24 3.07674 -0.00013 -0.00402 0.01039 0.00689 3.08363 D25 -3.12692 0.00038 -0.00028 0.00738 0.00659 -3.12033 D26 0.04197 0.00038 0.00514 -0.00159 0.00303 0.04500 D27 0.55703 0.00697 0.07746 0.12480 0.19727 0.75430 D28 -3.06872 0.00094 0.01564 0.00924 0.02343 -3.04529 D29 -1.23268 0.00141 0.00846 0.02606 0.03384 -1.19884 D30 -2.68882 0.00635 0.06616 0.13066 0.19316 -2.49566 D31 -0.03138 0.00032 0.00435 0.01510 0.01932 -0.01206 D32 1.80466 0.00079 -0.00283 0.03193 0.02973 1.83439 D33 -0.04177 -0.00064 -0.00655 -0.01395 -0.02004 -0.06182 D34 3.10226 -0.00027 -0.00328 -0.00097 -0.00379 3.09846 D35 -3.06771 -0.00006 0.00601 -0.01993 -0.01438 -3.08209 D36 0.07632 0.00031 0.00928 -0.00695 0.00187 0.07819 D37 2.74138 -0.00574 -0.05151 -0.12033 -0.16773 2.57364 D38 -0.54974 -0.00701 -0.07806 -0.13016 -0.20202 -0.75176 D39 0.09495 0.00030 0.01078 -0.00520 0.00425 0.09920 D40 3.08702 -0.00097 -0.01577 -0.01502 -0.03004 3.05698 D41 -1.79314 0.00008 0.00708 -0.01895 -0.01284 -1.80598 D42 1.19893 -0.00119 -0.01947 -0.02877 -0.04713 1.15180 D43 1.12231 0.00074 0.00476 0.01081 0.01957 1.14188 D44 -0.99064 0.00097 0.01904 0.02973 0.04598 -0.94467 D45 -3.10785 0.00116 0.01206 0.02682 0.03892 -3.06893 D46 -0.02045 0.00071 0.00401 0.01532 0.01950 -0.00096 D47 -3.03764 0.00178 0.03685 0.02687 0.06207 -2.97557 D48 2.96556 -0.00053 -0.02441 0.00547 -0.01737 2.94818 D49 -0.05163 0.00054 0.00842 0.01702 0.02520 -0.02643 D50 -0.02853 -0.00175 -0.01472 -0.02624 -0.04075 -0.06928 D51 1.89923 -0.00084 0.02051 -0.03542 -0.01552 1.88370 Item Value Threshold Converged? Maximum Force 0.026331 0.000450 NO RMS Force 0.005145 0.000300 NO Maximum Displacement 0.310892 0.001800 NO RMS Displacement 0.083629 0.001200 NO Predicted change in Energy=-1.283249D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.956828 1.707879 3.027001 2 6 0 -2.496936 1.588462 3.258586 3 6 0 -1.771610 2.881153 3.151106 4 6 0 -2.664948 4.033058 2.773319 5 6 0 -3.950470 4.072802 3.467498 6 1 0 -4.509131 0.766228 3.112071 7 1 0 -2.162322 4.990685 2.589332 8 1 0 -4.405684 5.030616 3.691655 9 6 0 -1.888813 0.414026 3.432796 10 1 0 -2.409800 -0.530574 3.492641 11 6 0 -0.457137 3.019657 3.240140 12 1 0 0.221687 2.203115 3.456751 13 6 0 -4.597576 2.882858 3.590551 14 1 0 -5.623668 2.801692 3.949648 15 1 0 0.061037 3.963340 3.121573 16 1 0 -0.821354 0.296600 3.551645 17 16 0 -3.866844 2.323490 1.062627 18 8 0 -3.011334 3.643630 1.311917 19 8 0 -5.253882 2.451043 0.634440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482962 0.000000 3 C 2.483375 1.486170 0.000000 4 C 2.672034 2.497951 1.505875 0.000000 5 C 2.405607 2.885889 2.503510 1.461517 0.000000 6 H 1.094980 2.178638 3.459545 3.766688 3.372220 7 H 3.766779 3.483531 2.217740 1.097057 2.193435 8 H 3.418160 3.959708 3.442488 2.206495 1.083915 9 C 2.472936 1.333965 2.485921 3.759613 4.199796 10 H 2.760577 2.133703 3.487667 4.627015 4.854418 11 C 3.743531 2.491875 1.324745 2.473729 3.655706 12 H 4.229649 2.794276 2.127531 3.485460 4.571952 13 C 1.452145 2.489649 2.859929 2.392880 1.360093 14 H 2.196831 3.424317 3.934760 3.413801 2.155871 15 H 4.608610 3.493142 2.128519 2.749024 4.027882 16 H 3.478240 2.135970 2.782685 4.238602 4.904912 17 S 2.060543 2.690567 3.010438 2.700675 2.974978 18 O 2.753653 2.877124 2.345400 1.551559 2.390125 19 O 2.821168 3.902683 4.317965 3.712163 3.514997 6 7 8 9 10 6 H 0.000000 7 H 4.860741 0.000000 8 H 4.304837 2.499876 0.000000 9 C 2.663265 4.661764 5.264461 0.000000 10 H 2.496742 5.600136 5.911852 1.080407 0.000000 11 C 4.638211 2.686291 4.454081 2.979283 4.059654 12 H 4.956217 3.769146 5.427937 2.766880 3.794611 13 C 2.171840 3.372808 2.158681 3.668435 4.055548 14 H 2.467153 4.315445 2.553066 4.462873 4.652075 15 H 5.577459 2.506400 4.627706 4.061576 5.141789 16 H 3.743458 4.975809 5.939522 1.080455 1.791888 17 S 2.652888 3.514279 3.811911 3.629926 4.021645 18 O 3.709905 2.041364 3.087246 4.023497 4.747777 19 O 3.087379 4.452991 4.089034 4.827414 5.014794 11 12 13 14 15 11 C 0.000000 12 H 1.083726 0.000000 13 C 4.157491 4.868803 0.000000 14 H 5.219574 5.896560 1.090140 0.000000 15 H 1.083097 1.799040 4.805211 5.860973 0.000000 16 H 2.764910 2.175256 4.577128 5.431033 3.795860 17 S 4.105157 4.739452 2.690215 3.413209 4.728278 18 O 3.260569 4.138577 2.878733 3.806675 3.580018 19 O 5.488329 6.165125 3.058724 3.354147 6.059805 16 17 18 19 16 H 0.000000 17 S 4.424761 0.000000 18 O 4.584213 1.592738 0.000000 19 O 5.727043 1.457219 2.628737 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 -0.264369 0.985907 -0.853033 2 6 0 1.105541 0.909809 -0.290245 3 6 0 1.511571 -0.465984 0.098387 4 6 0 0.423797 -1.486468 -0.109021 5 6 0 -0.308227 -1.363522 -1.368011 6 1 0 -0.576884 1.991177 -1.154278 7 1 0 0.641001 -2.500055 0.250142 8 1 0 -0.689664 -2.255252 -1.851948 9 6 0 1.848818 1.992189 -0.054757 10 1 0 1.550049 2.996511 -0.318110 11 6 0 2.654025 -0.777190 0.692441 12 1 0 3.437083 -0.059299 0.906719 13 6 0 -0.652048 -0.100029 -1.735741 14 1 0 -1.324369 0.111940 -2.567282 15 1 0 2.920013 -1.779650 1.004569 16 1 0 2.827798 1.966893 0.401689 17 16 0 -1.281110 0.383304 0.834848 18 8 0 -0.582783 -1.040370 0.984198 19 8 0 -2.692455 0.443695 0.477153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6119769 0.9838552 0.8872883 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 351.1556226828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999391 -0.026408 0.022792 0.000495 Ang= -4.00 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) = -0.198709687094E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000892716 0.001267269 -0.022491432 2 6 0.002488593 0.002507419 -0.002090165 3 6 -0.006970300 -0.004727095 0.000491450 4 6 0.000768644 -0.000893261 -0.029274362 5 6 -0.015482993 -0.004461909 0.004087222 6 1 -0.001640592 -0.000053610 -0.001999215 7 1 0.002361317 0.003976016 0.002235996 8 1 0.001965504 -0.000539954 0.004148079 9 6 0.002492549 -0.006788358 0.003213984 10 1 -0.000569032 0.000363631 -0.000248192 11 6 0.015992636 0.002502819 0.004523660 12 1 -0.000325803 0.000078395 0.000111442 13 6 -0.004174104 0.012902554 0.000114097 14 1 0.001820251 -0.000405048 0.002779830 15 1 -0.000452069 -0.000108001 -0.000246492 16 1 -0.000017147 0.000709240 0.000207040 17 16 -0.016917168 -0.023968942 0.009809115 18 8 0.010770630 0.017295668 0.019711836 19 8 0.006996370 0.000343168 0.004916108 ------------------------------------------------------------------- Cartesian Forces: Max 0.029274362 RMS 0.008543999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019620539 RMS 0.004286725 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.48D-02 DEPred=-1.28D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-01 DXNew= 2.4000D+00 1.8959D+00 Trust test= 1.15D+00 RLast= 6.32D-01 DXMaxT set to 1.90D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.00239 0.01400 Eigenvalues --- 0.01437 0.01801 0.01978 0.02180 0.02635 Eigenvalues --- 0.02712 0.02988 0.05332 0.05445 0.06341 Eigenvalues --- 0.08083 0.09664 0.11669 0.12553 0.13286 Eigenvalues --- 0.14505 0.15532 0.15765 0.15885 0.16000 Eigenvalues --- 0.16001 0.16019 0.17832 0.19999 0.21475 Eigenvalues --- 0.24577 0.24766 0.25979 0.29404 0.33436 Eigenvalues --- 0.33720 0.33900 0.34291 0.37094 0.37230 Eigenvalues --- 0.37230 0.37234 0.37321 0.39148 0.40125 Eigenvalues --- 0.41980 0.43776 0.46376 0.47312 0.52115 Eigenvalues --- 0.70587 RFO step: Lambda=-9.55642214D-03 EMin= 2.36833377D-03 Quartic linear search produced a step of 0.39391. Iteration 1 RMS(Cart)= 0.07493766 RMS(Int)= 0.00456400 Iteration 2 RMS(Cart)= 0.00606803 RMS(Int)= 0.00257806 Iteration 3 RMS(Cart)= 0.00002920 RMS(Int)= 0.00257799 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00257799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80239 0.00691 0.00381 0.00939 0.01407 2.81646 R2 2.06921 0.00072 0.00369 0.00461 0.00830 2.07751 R3 2.74416 0.00943 0.01589 0.02516 0.04199 2.78614 R4 3.89386 -0.01962 -0.01570 -0.10351 -0.12028 3.77358 R5 2.80845 0.00314 0.00116 0.00219 0.00502 2.81347 R6 2.52083 0.00632 0.00413 -0.02533 -0.02120 2.49963 R7 2.84569 0.00814 0.00576 0.01982 0.02601 2.87170 R8 2.50341 0.01565 -0.00912 0.03831 0.02919 2.53260 R9 2.76187 0.01274 0.01178 0.04191 0.05437 2.81624 R10 2.07314 0.00418 0.00175 0.01534 0.01708 2.09022 R11 2.93202 -0.01582 -0.08773 -0.12510 -0.21391 2.71811 R12 2.04830 -0.00044 -0.00266 -0.00104 -0.00370 2.04460 R13 2.57020 -0.00640 -0.00396 -0.01128 -0.01336 2.55685 R14 2.04167 -0.00006 0.00027 -0.00217 -0.00190 2.03978 R15 2.04176 -0.00007 0.00011 -0.00251 -0.00240 2.03936 R16 2.04795 -0.00024 0.00028 -0.00081 -0.00052 2.04742 R17 2.04676 -0.00028 0.00005 -0.00089 -0.00084 2.04592 R18 2.06007 -0.00077 0.00161 -0.00206 -0.00045 2.05962 R19 3.00984 0.01903 0.00264 0.05772 0.05685 3.06669 R20 2.75375 -0.00807 0.02498 -0.02498 0.00000 2.75375 A1 1.99892 0.00044 -0.00442 0.00219 -0.00403 1.99489 A2 2.02520 -0.00107 -0.02990 -0.02596 -0.06521 1.95999 A3 1.70111 0.00214 0.03592 0.03446 0.07426 1.77537 A4 2.02987 -0.00042 -0.00241 -0.00623 -0.00986 2.02001 A5 1.93159 -0.00187 -0.00131 -0.01246 -0.01650 1.91509 A6 1.71884 0.00124 0.02216 0.02025 0.04707 1.76591 A7 1.98136 0.00058 -0.00658 0.00018 -0.01041 1.97095 A8 2.14132 -0.00119 0.00915 0.00196 0.01284 2.15416 A9 2.15645 0.00070 -0.00242 0.00061 0.00001 2.15647 A10 1.97574 -0.00173 -0.00688 -0.00997 -0.02085 1.95489 A11 2.17772 0.00122 0.00080 0.00473 0.00752 2.18524 A12 2.12412 0.00060 0.00592 0.00830 0.01593 2.14006 A13 2.00804 -0.00138 -0.03269 -0.03822 -0.08341 1.92463 A14 2.02417 -0.00045 0.00030 -0.01004 -0.01509 2.00908 A15 1.74847 0.00155 0.03939 0.04088 0.08493 1.83340 A16 2.04756 -0.00025 -0.00640 -0.01157 -0.02245 2.02511 A17 1.83157 -0.00103 0.04369 0.02032 0.06910 1.90067 A18 1.73494 0.00269 -0.01510 0.03105 0.01423 1.74917 A19 2.08478 0.00026 0.00181 0.00514 0.00862 2.09341 A20 2.02380 0.00036 -0.00916 -0.00734 -0.02053 2.00327 A21 2.15867 -0.00039 0.00514 0.00929 0.01642 2.17509 A22 2.16174 -0.00049 0.00547 -0.00296 0.00246 2.16420 A23 2.16572 -0.00045 0.00638 -0.00218 0.00415 2.16987 A24 1.95552 0.00094 -0.01182 0.00477 -0.00711 1.94841 A25 2.16058 -0.00002 0.00524 0.00161 0.00681 2.16739 A26 2.16331 -0.00038 0.00470 -0.00022 0.00444 2.16775 A27 1.95917 0.00040 -0.00998 -0.00112 -0.01114 1.94803 A28 2.05202 0.00069 -0.00648 -0.00477 -0.01526 2.03676 A29 2.07477 0.00002 0.00381 0.00434 0.00975 2.08453 A30 2.14453 -0.00049 0.00055 0.00694 0.00941 2.15394 A31 1.69297 -0.00015 -0.00911 -0.00773 -0.01992 1.67305 A32 1.83870 -0.00304 0.00543 -0.04196 -0.03526 1.80344 A33 2.07682 -0.00076 0.02637 0.00423 0.03046 2.10728 A34 2.06618 -0.00018 0.00917 0.01050 0.01816 2.08434 D1 -3.13154 0.00028 -0.00593 -0.00136 -0.00621 -3.13775 D2 0.10361 -0.00088 -0.00743 -0.03297 -0.04067 0.06294 D3 -0.68967 -0.00123 -0.06312 -0.04258 -0.10169 -0.79135 D4 2.54548 -0.00240 -0.06463 -0.07420 -0.13614 2.40934 D5 1.11278 0.00106 -0.02294 -0.00761 -0.02959 1.08319 D6 -1.93526 -0.00011 -0.02445 -0.03922 -0.06405 -1.99930 D7 0.74225 0.00152 0.06602 0.04148 0.10361 0.84586 D8 -2.55944 0.00289 0.04974 0.08572 0.13311 -2.42633 D9 -3.11160 0.00032 0.00698 0.00271 0.00858 -3.10303 D10 -0.13011 0.00169 -0.00930 0.04696 0.03808 -0.09203 D11 -1.04941 -0.00131 0.01828 -0.00193 0.01467 -1.03474 D12 1.93209 0.00007 0.00201 0.04232 0.04417 1.97627 D13 -1.03513 -0.00046 0.02060 0.00903 0.02973 -1.00541 D14 3.10668 0.00141 -0.00608 0.02109 0.01513 3.12182 D15 -3.12604 -0.00137 0.00867 -0.00643 0.00199 -3.12406 D16 1.01577 0.00050 -0.01802 0.00562 -0.01261 1.00316 D17 1.02170 -0.00078 0.00036 -0.00507 -0.00513 1.01657 D18 -1.11967 0.00109 -0.02633 0.00699 -0.01973 -1.13940 D19 -0.04130 -0.00033 -0.00646 -0.01279 -0.01953 -0.06083 D20 -3.07063 -0.00128 -0.00511 -0.04377 -0.05021 -3.12084 D21 3.00581 0.00073 -0.00420 0.01922 0.01577 3.02158 D22 -0.02353 -0.00022 -0.00286 -0.01176 -0.01491 -0.03843 D23 -0.08171 0.00076 0.00411 0.01558 0.02036 -0.06135 D24 3.08363 0.00087 0.00271 0.03703 0.04041 3.12404 D25 -3.12033 -0.00050 0.00259 -0.01921 -0.01728 -3.13762 D26 0.04500 -0.00039 0.00119 0.00224 0.00276 0.04777 D27 0.75430 0.00131 0.07771 0.06490 0.13701 0.89131 D28 -3.04529 -0.00169 0.00923 -0.02330 -0.01461 -3.05989 D29 -1.19884 0.00214 0.01333 0.03220 0.04488 -1.15396 D30 -2.49566 0.00228 0.07609 0.09460 0.16624 -2.32942 D31 -0.01206 -0.00072 0.00761 0.00640 0.01462 0.00256 D32 1.83439 0.00311 0.01171 0.06190 0.07411 1.90850 D33 -0.06182 0.00031 -0.00790 0.01961 0.01240 -0.04942 D34 3.09846 0.00026 -0.00149 0.00012 -0.00070 3.09777 D35 -3.08209 -0.00058 -0.00566 -0.01275 -0.01909 -3.10119 D36 0.07819 -0.00063 0.00074 -0.03224 -0.03219 0.04600 D37 2.57364 -0.00342 -0.06607 -0.11108 -0.17283 2.40081 D38 -0.75176 -0.00215 -0.07958 -0.06966 -0.14343 -0.89519 D39 0.09920 -0.00029 0.00167 -0.02205 -0.02225 0.07694 D40 3.05698 0.00098 -0.01183 0.01937 0.00714 3.06413 D41 -1.80598 -0.00279 -0.00506 -0.06748 -0.07327 -1.87925 D42 1.15180 -0.00152 -0.01856 -0.02606 -0.04387 1.10793 D43 1.14188 -0.00102 0.00771 -0.01503 -0.00578 1.13610 D44 -0.94467 0.00023 0.01811 0.00285 0.01922 -0.92544 D45 -3.06893 -0.00025 0.01533 -0.00470 0.01047 -3.05845 D46 -0.00096 0.00017 0.00768 0.01653 0.02417 0.02321 D47 -2.97557 -0.00132 0.02445 -0.02931 -0.00652 -2.98209 D48 2.94818 0.00158 -0.00684 0.05930 0.05396 3.00214 D49 -0.02643 0.00009 0.00993 0.01347 0.02327 -0.00316 D50 -0.06928 0.00098 -0.01605 0.00411 -0.01173 -0.08101 D51 1.88370 -0.00303 -0.00612 -0.04962 -0.05691 1.82680 Item Value Threshold Converged? Maximum Force 0.019621 0.000450 NO RMS Force 0.004287 0.000300 NO Maximum Displacement 0.247384 0.001800 NO RMS Displacement 0.076829 0.001200 NO Predicted change in Energy=-8.236343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.953391 1.708872 2.910210 2 6 0 -2.497506 1.581089 3.202403 3 6 0 -1.770073 2.876273 3.102674 4 6 0 -2.677463 4.005036 2.642409 5 6 0 -3.911441 4.048539 3.476898 6 1 0 -4.513549 0.765581 2.981208 7 1 0 -2.171961 4.974085 2.472520 8 1 0 -4.300896 4.999347 3.815898 9 6 0 -1.903402 0.426286 3.453656 10 1 0 -2.423110 -0.517147 3.523999 11 6 0 -0.453562 3.039663 3.292987 12 1 0 0.222415 2.245115 3.585582 13 6 0 -4.561009 2.867104 3.590689 14 1 0 -5.547443 2.765696 4.042963 15 1 0 0.065502 3.982825 3.178280 16 1 0 -0.848366 0.315105 3.651587 17 16 0 -3.933083 2.339761 1.015705 18 8 0 -3.039722 3.666011 1.292330 19 8 0 -5.347554 2.450518 0.683300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490406 0.000000 3 C 2.483293 1.488826 0.000000 4 C 2.640469 2.494292 1.519640 0.000000 5 C 2.407682 2.857073 2.469758 1.490291 0.000000 6 H 1.099371 2.185958 3.463587 3.738993 3.374323 7 H 3.745221 3.485848 2.226977 1.106098 2.211607 8 H 3.430489 3.913193 3.379526 2.236351 1.081958 9 C 2.478471 1.322746 2.478588 3.750299 4.141675 10 H 2.770138 2.124042 3.481274 4.614329 4.802378 11 C 3.763819 2.512638 1.340194 2.510166 3.606741 12 H 4.263924 2.825903 2.145127 3.520821 4.511420 13 C 1.474364 2.462244 2.833296 2.396220 1.353025 14 H 2.222837 3.378158 3.894212 3.425537 2.154674 15 H 4.625389 3.512538 2.144647 2.794907 3.988679 16 H 3.483304 2.127003 2.776766 4.240238 4.832336 17 S 1.996893 2.723621 3.053178 2.644974 2.996308 18 O 2.698652 2.879111 2.347987 1.438361 2.382973 19 O 2.729992 3.901866 4.339701 3.658418 3.524242 6 7 8 9 10 6 H 0.000000 7 H 4.842862 0.000000 8 H 4.320498 2.517473 0.000000 9 C 2.674172 4.660175 5.176107 0.000000 10 H 2.511961 5.596635 5.834637 1.079403 0.000000 11 C 4.663921 2.714416 4.349227 2.992923 4.072270 12 H 4.998365 3.797265 5.300866 2.800829 3.825270 13 C 2.188634 3.375978 2.159824 3.610990 4.003525 14 H 2.489321 4.328644 2.568002 4.370258 4.561561 15 H 5.599750 2.546946 4.528278 4.074479 5.153878 16 H 3.753119 4.984797 5.821433 1.079184 1.785704 17 S 2.584219 3.487625 3.879403 3.704672 4.090658 18 O 3.665648 1.963903 3.120375 4.056892 4.781148 19 O 2.969000 4.433293 4.171953 4.861540 5.042716 11 12 13 14 15 11 C 0.000000 12 H 1.083449 0.000000 13 C 4.121836 4.823696 0.000000 14 H 5.156079 5.811322 1.089902 0.000000 15 H 1.082654 1.791689 4.776978 5.808117 0.000000 16 H 2.776271 2.208137 4.505566 5.314122 3.809376 17 S 4.216983 4.886859 2.702392 3.457147 4.833743 18 O 3.329139 4.233141 2.869673 3.829519 3.646861 19 O 5.577519 6.284106 3.040576 3.380329 6.154190 16 17 18 19 16 H 0.000000 17 S 4.534599 0.000000 18 O 4.647226 1.622824 0.000000 19 O 5.797707 1.457219 2.678513 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 -0.303457 1.010496 -0.722725 2 6 0 1.091162 0.942854 -0.201409 3 6 0 1.519942 -0.443906 0.129725 4 6 0 0.397088 -1.449072 -0.065581 5 6 0 -0.206721 -1.292274 -1.419019 6 1 0 -0.642200 2.024677 -0.978278 7 1 0 0.634898 -2.484327 0.242874 8 1 0 -0.452655 -2.167679 -2.005377 9 6 0 1.842163 2.010786 0.011138 10 1 0 1.537186 3.019427 -0.222834 11 6 0 2.713638 -0.783535 0.635554 12 1 0 3.518850 -0.082224 0.819019 13 6 0 -0.574006 -0.028515 -1.733174 14 1 0 -1.156310 0.224586 -2.619035 15 1 0 2.994663 -1.793266 0.906859 16 1 0 2.847394 1.979704 0.402522 17 16 0 -1.351293 0.321450 0.831250 18 8 0 -0.586988 -1.106975 0.926108 19 8 0 -2.730511 0.398836 0.367292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6483081 0.9730859 0.8721355 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 351.2849826115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999713 -0.020007 0.010522 -0.007948 Ang= -2.75 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) = -0.270619119560E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9992 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 -0.001387976 0.003109613 -0.016363489 2 6 -0.000553850 0.015949251 -0.006100805 3 6 0.013522115 -0.002478017 0.000243207 4 6 0.009411566 0.010269146 0.009334527 5 6 -0.012063544 -0.004096236 -0.001018554 6 1 -0.001082762 0.001209916 -0.000917728 7 1 0.002619551 0.003612085 0.004892587 8 1 0.002865607 -0.000914890 0.002812187 9 6 0.006703178 -0.018171939 0.006712808 10 1 -0.001035405 -0.000925998 -0.000731664 11 6 -0.006440296 0.000188995 0.000736634 12 1 -0.002182228 -0.000181247 -0.000018073 13 6 -0.004481281 0.009469978 -0.001660419 14 1 0.003179477 -0.001633596 0.001797543 15 1 -0.002238152 -0.000049615 -0.000168003 16 1 0.001461900 0.000618637 -0.000387061 17 16 -0.014284603 -0.027509396 0.012881859 18 8 -0.000024142 0.008089788 -0.013847999 19 8 0.006010847 0.003443522 0.001802443 ------------------------------------------------------------------- Cartesian Forces: Max 0.027509396 RMS 0.007620474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020397902 RMS 0.004214513 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -7.19D-03 DEPred=-8.24D-03 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 5.53D-01 DXNew= 3.1885D+00 1.6590D+00 Trust test= 8.73D-01 RLast= 5.53D-01 DXMaxT set to 1.90D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.00243 0.01424 Eigenvalues --- 0.01514 0.01793 0.01990 0.02173 0.02658 Eigenvalues --- 0.02777 0.04022 0.05739 0.06158 0.06212 Eigenvalues --- 0.07709 0.08909 0.10769 0.11798 0.13026 Eigenvalues --- 0.14019 0.15648 0.15762 0.15941 0.16000 Eigenvalues --- 0.16002 0.16023 0.18211 0.19629 0.20950 Eigenvalues --- 0.24372 0.24871 0.25054 0.31527 0.33717 Eigenvalues --- 0.33885 0.33932 0.36913 0.37067 0.37230 Eigenvalues --- 0.37230 0.37318 0.37830 0.39928 0.40426 Eigenvalues --- 0.41707 0.43434 0.44869 0.46463 0.50967 Eigenvalues --- 0.66830 RFO step: Lambda=-7.66974674D-03 EMin= 2.36828114D-03 Quartic linear search produced a step of -0.00476. Iteration 1 RMS(Cart)= 0.04239584 RMS(Int)= 0.00117697 Iteration 2 RMS(Cart)= 0.00159114 RMS(Int)= 0.00032674 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00032674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81646 0.00715 -0.00007 0.01426 0.01422 2.83068 R2 2.07751 -0.00055 -0.00004 0.00255 0.00251 2.08002 R3 2.78614 0.00538 -0.00020 0.02687 0.02675 2.81290 R4 3.77358 -0.01634 0.00057 -0.10181 -0.10122 3.67236 R5 2.81347 0.00246 -0.00002 -0.00197 -0.00196 2.81151 R6 2.49963 0.02040 0.00010 0.03706 0.03716 2.53678 R7 2.87170 0.00485 -0.00012 0.01438 0.01425 2.88595 R8 2.53260 -0.01060 -0.00014 -0.02719 -0.02733 2.50527 R9 2.81624 0.00642 -0.00026 0.02943 0.02927 2.84551 R10 2.09022 0.00361 -0.00008 0.01609 0.01601 2.10624 R11 2.71811 0.01594 0.00102 0.01114 0.01200 2.73011 R12 2.04460 -0.00095 0.00002 -0.00353 -0.00352 2.04109 R13 2.55685 -0.00392 0.00006 -0.01262 -0.01235 2.54450 R14 2.03978 0.00126 0.00001 0.00018 0.00019 2.03997 R15 2.03936 0.00129 0.00001 0.00010 0.00011 2.03947 R16 2.04742 -0.00123 0.00000 -0.00498 -0.00498 2.04245 R17 2.04592 -0.00110 0.00000 -0.00472 -0.00471 2.04121 R18 2.05962 -0.00198 0.00000 -0.00515 -0.00515 2.05447 R19 3.06669 0.01597 -0.00027 0.06894 0.06842 3.13511 R20 2.75375 -0.00598 0.00000 0.00610 0.00610 2.75985 A1 1.99489 0.00104 0.00002 0.00517 0.00506 1.99995 A2 1.95999 -0.00117 0.00031 -0.01548 -0.01552 1.94448 A3 1.77537 0.00230 -0.00035 0.02306 0.02293 1.79831 A4 2.02001 -0.00064 0.00005 -0.01173 -0.01170 2.00831 A5 1.91509 -0.00368 0.00008 -0.01758 -0.01764 1.89745 A6 1.76591 0.00252 -0.00022 0.02330 0.02331 1.78922 A7 1.97095 0.00006 0.00005 0.00098 0.00103 1.97198 A8 2.15416 -0.00231 -0.00006 -0.00504 -0.00563 2.14853 A9 2.15647 0.00235 0.00000 0.00667 0.00615 2.16262 A10 1.95489 0.00027 0.00010 -0.00007 0.00008 1.95497 A11 2.18524 0.00105 -0.00004 0.00338 0.00293 2.18818 A12 2.14006 -0.00119 -0.00008 -0.00024 -0.00073 2.13933 A13 1.92463 0.00005 0.00040 -0.02421 -0.02423 1.90040 A14 2.00908 -0.00053 0.00007 -0.01385 -0.01490 1.99417 A15 1.83340 -0.00155 -0.00040 0.00855 0.00810 1.84150 A16 2.02511 -0.00034 0.00011 -0.01634 -0.01714 2.00797 A17 1.90067 -0.00252 -0.00033 -0.00339 -0.00357 1.89710 A18 1.74917 0.00495 -0.00007 0.06179 0.06180 1.81097 A19 2.09341 -0.00076 -0.00004 0.00048 -0.00050 2.09291 A20 2.00327 0.00086 0.00010 0.00018 0.00026 2.00353 A21 2.17509 0.00029 -0.00008 0.00862 0.00763 2.18271 A22 2.16420 -0.00024 -0.00001 -0.00314 -0.00412 2.16008 A23 2.16987 -0.00071 -0.00002 -0.00508 -0.00607 2.16380 A24 1.94841 0.00099 0.00003 0.01108 0.01015 1.95856 A25 2.16739 -0.00111 -0.00003 -0.00645 -0.00672 2.16067 A26 2.16775 -0.00144 -0.00002 -0.00910 -0.00935 2.15840 A27 1.94803 0.00254 0.00005 0.01537 0.01519 1.96323 A28 2.03676 0.00181 0.00007 0.00006 0.00015 2.03691 A29 2.08453 -0.00202 -0.00005 -0.00103 -0.00194 2.08259 A30 2.15394 0.00049 -0.00004 0.00834 0.00745 2.16139 A31 1.67305 0.00311 0.00009 -0.00341 -0.00354 1.66951 A32 1.80344 -0.00018 0.00017 -0.02246 -0.02257 1.78087 A33 2.10728 -0.00402 -0.00014 -0.02231 -0.02272 2.08456 A34 2.08434 -0.00597 -0.00009 -0.00198 -0.00223 2.08211 D1 -3.13775 0.00218 0.00003 0.02308 0.02317 -3.11458 D2 0.06294 0.00027 0.00019 -0.02486 -0.02447 0.03848 D3 -0.79135 0.00106 0.00048 -0.00523 -0.00480 -0.79615 D4 2.40934 -0.00085 0.00065 -0.05317 -0.05244 2.35690 D5 1.08319 0.00466 0.00014 0.02727 0.02742 1.11062 D6 -1.99930 0.00275 0.00030 -0.02067 -0.02021 -2.01952 D7 0.84586 -0.00034 -0.00049 0.01020 0.00972 0.85558 D8 -2.42633 0.00194 -0.00063 0.07105 0.07033 -2.35600 D9 -3.10303 -0.00067 -0.00004 -0.01044 -0.01034 -3.11336 D10 -0.09203 0.00161 -0.00018 0.05040 0.05027 -0.04176 D11 -1.03474 -0.00380 -0.00007 -0.02218 -0.02229 -1.05703 D12 1.97627 -0.00151 -0.00021 0.03866 0.03831 2.01458 D13 -1.00541 -0.00078 -0.00014 -0.00105 -0.00139 -1.00679 D14 3.12182 0.00245 -0.00007 0.03021 0.02979 -3.13158 D15 -3.12406 -0.00154 -0.00001 -0.01153 -0.01141 -3.13547 D16 1.00316 0.00169 0.00006 0.01973 0.01977 1.02293 D17 1.01657 -0.00047 0.00002 -0.00264 -0.00229 1.01428 D18 -1.13940 0.00276 0.00009 0.02862 0.02889 -1.11051 D19 -0.06083 0.00053 0.00009 -0.01489 -0.01482 -0.07564 D20 -3.12084 -0.00120 0.00024 -0.05660 -0.05644 3.10590 D21 3.02158 0.00226 -0.00008 0.03266 0.03281 3.05438 D22 -0.03843 0.00053 0.00007 -0.00904 -0.00882 -0.04725 D23 -0.06135 0.00159 -0.00010 0.07091 0.07082 0.00947 D24 3.12404 0.00056 -0.00019 -0.01774 -0.01789 3.10615 D25 -3.13762 -0.00041 0.00008 0.01817 0.01821 -3.11941 D26 0.04777 -0.00145 -0.00001 -0.07048 -0.07050 -0.02274 D27 0.89131 -0.00189 -0.00065 0.02825 0.02751 0.91882 D28 -3.05989 -0.00285 0.00007 -0.03307 -0.03272 -3.09261 D29 -1.15396 0.00190 -0.00021 0.03941 0.03911 -1.11484 D30 -2.32942 -0.00010 -0.00079 0.06890 0.06798 -2.26143 D31 0.00256 -0.00105 -0.00007 0.00757 0.00776 0.01032 D32 1.90850 0.00369 -0.00035 0.08006 0.07959 1.98809 D33 -0.04942 0.00073 -0.00006 0.00217 0.00215 -0.04727 D34 3.09777 0.00116 0.00000 0.04519 0.04522 -3.14019 D35 -3.10119 -0.00125 0.00009 -0.04377 -0.04371 3.13829 D36 0.04600 -0.00082 0.00015 -0.00076 -0.00064 0.04536 D37 2.40081 -0.00123 0.00082 -0.08779 -0.08679 2.31403 D38 -0.89519 0.00144 0.00068 -0.02476 -0.02399 -0.91918 D39 0.07694 -0.00017 0.00011 -0.02705 -0.02712 0.04983 D40 3.06413 0.00250 -0.00003 0.03598 0.03568 3.09980 D41 -1.87925 -0.00448 0.00035 -0.09271 -0.09213 -1.97138 D42 1.10793 -0.00181 0.00021 -0.02968 -0.02933 1.07860 D43 1.13610 -0.00115 0.00003 -0.01890 -0.01915 1.11695 D44 -0.92544 0.00084 -0.00009 0.00639 0.00648 -0.91896 D45 -3.05845 -0.00026 -0.00005 -0.00554 -0.00536 -3.06381 D46 0.02321 -0.00107 -0.00011 0.00669 0.00661 0.02982 D47 -2.98209 -0.00325 0.00003 -0.05601 -0.05621 -3.03830 D48 3.00214 0.00164 -0.00026 0.07221 0.07225 3.07439 D49 -0.00316 -0.00054 -0.00011 0.00952 0.00943 0.00626 D50 -0.08101 0.00069 0.00006 0.00476 0.00476 -0.07625 D51 1.82680 0.00128 0.00027 -0.03168 -0.03122 1.79558 Item Value Threshold Converged? Maximum Force 0.020398 0.000450 NO RMS Force 0.004215 0.000300 NO Maximum Displacement 0.147945 0.001800 NO RMS Displacement 0.042345 0.001200 NO Predicted change in Energy=-4.243852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.950472 1.714595 2.863071 2 6 0 -2.488051 1.585266 3.160394 3 6 0 -1.760091 2.879639 3.069906 4 6 0 -2.664777 4.012830 2.590641 5 6 0 -3.895120 4.054147 3.457771 6 1 0 -4.519959 0.776566 2.948690 7 1 0 -2.145109 4.990409 2.461971 8 1 0 -4.237228 4.995123 3.862907 9 6 0 -1.901931 0.415942 3.462397 10 1 0 -2.428846 -0.525122 3.508105 11 6 0 -0.470146 3.053896 3.321379 12 1 0 0.187235 2.267315 3.663871 13 6 0 -4.547333 2.881402 3.568771 14 1 0 -5.499703 2.764340 4.079889 15 1 0 0.030663 4.008129 3.248049 16 1 0 -0.844980 0.301272 3.648060 17 16 0 -3.971207 2.289461 1.006832 18 8 0 -3.056687 3.652573 1.247582 19 8 0 -5.401871 2.421976 0.745010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497932 0.000000 3 C 2.489554 1.487789 0.000000 4 C 2.647474 2.499784 1.527178 0.000000 5 C 2.414588 2.857211 2.467440 1.505778 0.000000 6 H 1.100702 2.197149 3.471957 3.747440 3.375222 7 H 3.761805 3.492908 2.230061 1.114572 2.220527 8 H 3.441478 3.896187 3.352660 2.248592 1.080097 9 C 2.498441 1.342408 2.498794 3.778822 4.148417 10 H 2.783477 2.139660 3.497378 4.635775 4.808555 11 C 3.757185 2.500946 1.325730 2.503983 3.570651 12 H 4.250576 2.806392 2.125986 3.511783 4.461040 13 C 1.488521 2.467262 2.831534 2.404347 1.346489 14 H 2.232203 3.362400 3.875314 3.437062 2.150656 15 H 4.610633 3.495979 2.124152 2.774455 3.931650 16 H 3.501109 2.141528 2.796367 4.266786 4.839798 17 S 1.943328 2.708039 3.081172 2.680525 3.021094 18 O 2.676643 2.873318 2.366316 1.444710 2.397742 19 O 2.663293 3.876146 4.344785 3.664540 3.506187 6 7 8 9 10 6 H 0.000000 7 H 4.861407 0.000000 8 H 4.325731 2.517857 0.000000 9 C 2.692214 4.688895 5.155863 0.000000 10 H 2.525885 5.621030 5.819728 1.079504 0.000000 11 C 4.661128 2.700771 4.272297 3.004779 4.084206 12 H 4.989138 3.781486 5.201580 2.798712 3.829601 13 C 2.194444 3.382838 2.156501 3.617728 4.011991 14 H 2.488122 4.338933 2.572415 4.340533 4.536261 15 H 5.589345 2.513320 4.423472 4.084687 5.164027 16 H 3.771007 5.008508 5.795321 1.079243 1.791966 17 S 2.522061 3.570320 3.943164 3.717765 4.069044 18 O 3.647787 2.023739 3.167971 4.088355 4.791376 19 O 2.888139 4.489020 4.206989 4.863943 5.015871 11 12 13 14 15 11 C 0.000000 12 H 1.080816 0.000000 13 C 4.088325 4.775173 0.000000 14 H 5.094666 5.723755 1.087177 0.000000 15 H 1.080160 1.796623 4.725507 5.729216 0.000000 16 H 2.797171 2.220595 4.513400 5.283903 3.829823 17 S 4.266019 4.934875 2.691811 3.464894 4.898146 18 O 3.368863 4.275561 2.864375 3.844379 3.695946 19 O 5.599902 6.307279 2.985789 3.353834 6.188175 16 17 18 19 16 H 0.000000 17 S 4.549975 0.000000 18 O 4.678158 1.659031 0.000000 19 O 5.804338 1.460448 2.695707 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 -0.336798 0.974474 -0.701726 2 6 0 1.067900 0.946906 -0.182241 3 6 0 1.533016 -0.423588 0.162620 4 6 0 0.424413 -1.461600 0.001990 5 6 0 -0.163758 -1.336849 -1.378539 6 1 0 -0.698811 1.973024 -0.990497 7 1 0 0.718432 -2.495131 0.298025 8 1 0 -0.315206 -2.220183 -1.981361 9 6 0 1.816423 2.051309 -0.033687 10 1 0 1.469675 3.046831 -0.266134 11 6 0 2.743333 -0.734587 0.605309 12 1 0 3.542913 -0.017091 0.723769 13 6 0 -0.563677 -0.095069 -1.711824 14 1 0 -1.091343 0.144567 -2.631659 15 1 0 3.052391 -1.741092 0.846511 16 1 0 2.817963 2.051534 0.368412 17 16 0 -1.377546 0.348532 0.815365 18 8 0 -0.585622 -1.101064 0.969993 19 8 0 -2.736928 0.370446 0.281969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6549278 0.9729485 0.8630810 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 350.9630030849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.012643 0.002903 -0.007858 Ang= 1.74 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) = -0.314101359012E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001114714 0.003726453 -0.010178113 2 6 0.005924774 -0.006638280 0.002563497 3 6 -0.008413495 -0.003824304 -0.004127725 4 6 0.001547351 0.004497840 0.007661346 5 6 -0.002470137 -0.001661920 -0.004036209 6 1 -0.000413092 0.000440028 0.001219173 7 1 -0.001919275 -0.002699713 -0.000259938 8 1 0.001853702 -0.000104014 0.000846819 9 6 -0.003974763 0.004536405 -0.005383335 10 1 -0.001038019 0.000632855 0.001134778 11 6 0.008593853 0.002714089 0.005771973 12 1 0.000615407 -0.001000523 -0.000623140 13 6 -0.001717840 0.001392004 -0.000312562 14 1 0.001612771 -0.001772604 0.000341223 15 1 0.000605567 0.000798225 -0.001235126 16 1 0.000115857 0.001272428 0.001201848 17 16 -0.008698864 -0.012528775 0.013845348 18 8 0.000206118 0.006422017 -0.006926414 19 8 0.006455372 0.003797788 -0.001503443 ------------------------------------------------------------------- Cartesian Forces: Max 0.013845348 RMS 0.004594570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010622425 RMS 0.002254945 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -4.35D-03 DEPred=-4.24D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 3.1885D+00 9.8665D-01 Trust test= 1.02D+00 RLast= 3.29D-01 DXMaxT set to 1.90D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00243 0.00265 0.01429 Eigenvalues --- 0.01513 0.01789 0.01961 0.02162 0.02648 Eigenvalues --- 0.02798 0.04236 0.05813 0.06051 0.06267 Eigenvalues --- 0.07573 0.08360 0.11536 0.11582 0.12524 Eigenvalues --- 0.13739 0.15185 0.15877 0.15947 0.16000 Eigenvalues --- 0.16001 0.16044 0.17816 0.18278 0.20855 Eigenvalues --- 0.21865 0.24941 0.24986 0.31535 0.33709 Eigenvalues --- 0.33863 0.33967 0.36593 0.37148 0.37230 Eigenvalues --- 0.37230 0.37312 0.38244 0.38863 0.40034 Eigenvalues --- 0.42060 0.44138 0.46372 0.49385 0.54018 Eigenvalues --- 0.70094 RFO step: Lambda=-4.42247162D-03 EMin= 2.36828166D-03 Quartic linear search produced a step of 0.15331. Iteration 1 RMS(Cart)= 0.04642813 RMS(Int)= 0.00540814 Iteration 2 RMS(Cart)= 0.00464886 RMS(Int)= 0.00332116 Iteration 3 RMS(Cart)= 0.00004014 RMS(Int)= 0.00332098 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00332098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83068 0.00093 0.00218 0.01000 0.01224 2.84292 R2 2.08002 -0.00007 0.00039 0.00176 0.00214 2.08217 R3 2.81290 -0.00109 0.00410 0.00896 0.01301 2.82591 R4 3.67236 -0.01016 -0.01552 -0.07616 -0.09186 3.58050 R5 2.81151 0.00048 -0.00030 -0.00109 -0.00127 2.81024 R6 2.53678 -0.00843 0.00570 -0.00333 0.00236 2.53915 R7 2.88595 0.00204 0.00218 0.00974 0.01194 2.89789 R8 2.50527 0.01062 -0.00419 0.02810 0.02391 2.52917 R9 2.84551 -0.00134 0.00449 0.00837 0.01309 2.85860 R10 2.10624 -0.00323 0.00246 -0.00442 -0.00196 2.10427 R11 2.73011 0.00392 0.00184 0.03704 0.03888 2.76898 R12 2.04109 -0.00036 -0.00054 -0.00290 -0.00344 2.03765 R13 2.54450 -0.00095 -0.00189 -0.00860 -0.01029 2.53420 R14 2.03997 0.00000 0.00003 0.00027 0.00030 2.04026 R15 2.03947 0.00019 0.00002 0.00083 0.00084 2.04032 R16 2.04245 0.00090 -0.00076 0.00003 -0.00074 2.04171 R17 2.04121 0.00107 -0.00072 0.00060 -0.00012 2.04109 R18 2.05447 -0.00106 -0.00079 -0.00501 -0.00580 2.04867 R19 3.13511 0.00471 0.01049 0.04606 0.05627 3.19138 R20 2.75985 -0.00571 0.00094 -0.00130 -0.00037 2.75948 A1 1.99995 0.00020 0.00078 0.00159 0.00224 2.00219 A2 1.94448 0.00032 -0.00238 0.00101 -0.00157 1.94290 A3 1.79831 0.00050 0.00352 0.00664 0.01018 1.80848 A4 2.00831 -0.00113 -0.00179 -0.01719 -0.01899 1.98932 A5 1.89745 -0.00017 -0.00270 0.00163 -0.00113 1.89632 A6 1.78922 0.00050 0.00357 0.01040 0.01405 1.80327 A7 1.97198 -0.00019 0.00016 0.00050 0.00064 1.97261 A8 2.14853 -0.00174 -0.00086 -0.01027 -0.01154 2.13699 A9 2.16262 0.00193 0.00094 0.01011 0.01062 2.17324 A10 1.95497 -0.00032 0.00001 -0.00007 -0.00011 1.95486 A11 2.18818 0.00101 0.00045 0.00495 0.00499 2.19317 A12 2.13933 -0.00066 -0.00011 -0.00365 -0.00417 2.13516 A13 1.90040 0.00023 -0.00371 0.00103 -0.00287 1.89753 A14 1.99417 0.00016 -0.00228 -0.00236 -0.00487 1.98931 A15 1.84150 -0.00049 0.00124 -0.00569 -0.00444 1.83706 A16 2.00797 0.00019 -0.00263 -0.00761 -0.01055 1.99741 A17 1.89710 0.00004 -0.00055 -0.00835 -0.00864 1.88846 A18 1.81097 -0.00023 0.00947 0.02352 0.03288 1.84385 A19 2.09291 -0.00134 -0.00008 -0.00881 -0.01026 2.08265 A20 2.00353 0.00069 0.00004 0.00636 0.00619 2.00972 A21 2.18271 0.00076 0.00117 0.00814 0.00796 2.19067 A22 2.16008 -0.00047 -0.00063 -0.00095 -0.01809 2.14199 A23 2.16380 -0.00082 -0.00093 -0.00423 -0.02167 2.14213 A24 1.95856 0.00137 0.00156 0.01786 0.00221 1.96076 A25 2.16067 -0.00012 -0.00103 -0.00097 -0.01175 2.14893 A26 2.15840 -0.00007 -0.00143 -0.00185 -0.01303 2.14537 A27 1.96323 0.00026 0.00233 0.01324 0.00560 1.96883 A28 2.03691 0.00021 0.00002 -0.00226 -0.00218 2.03473 A29 2.08259 -0.00173 -0.00030 -0.00923 -0.01022 2.07237 A30 2.16139 0.00156 0.00114 0.01400 0.01446 2.17585 A31 1.66951 0.00310 -0.00054 0.01190 0.01112 1.68063 A32 1.78087 0.00394 -0.00346 0.02759 0.02450 1.80537 A33 2.08456 -0.00420 -0.00348 -0.04583 -0.04937 2.03519 A34 2.08211 -0.00472 -0.00034 -0.02294 -0.02318 2.05894 D1 -3.11458 0.00162 0.00355 0.03049 0.03402 -3.08056 D2 0.03848 0.00086 -0.00375 -0.00100 -0.00452 0.03396 D3 -0.79615 0.00048 -0.00074 0.00793 0.00710 -0.78905 D4 2.35690 -0.00029 -0.00804 -0.02355 -0.03143 2.32547 D5 1.11062 0.00142 0.00420 0.02346 0.02766 1.13827 D6 -2.01952 0.00065 -0.00310 -0.00802 -0.01087 -2.03039 D7 0.85558 0.00036 0.00149 0.00893 0.01051 0.86609 D8 -2.35600 0.00098 0.01078 0.04776 0.05836 -2.29764 D9 -3.11336 -0.00012 -0.00158 -0.00428 -0.00563 -3.11899 D10 -0.04176 0.00049 0.00771 0.03454 0.04222 0.00046 D11 -1.05703 -0.00057 -0.00342 -0.00415 -0.00753 -1.06456 D12 2.01458 0.00004 0.00587 0.03468 0.04032 2.05489 D13 -1.00679 -0.00040 -0.00021 0.00131 0.00106 -1.00573 D14 -3.13158 0.00207 0.00457 0.03897 0.04337 -3.08820 D15 -3.13547 -0.00082 -0.00175 -0.00493 -0.00658 3.14114 D16 1.02293 0.00165 0.00303 0.03272 0.03573 1.05867 D17 1.01428 0.00030 -0.00035 0.00858 0.00839 1.02267 D18 -1.11051 0.00278 0.00443 0.04624 0.05070 -1.05981 D19 -0.07564 -0.00005 -0.00227 -0.01146 -0.01373 -0.08937 D20 3.10590 -0.00081 -0.00865 -0.04591 -0.05474 3.05116 D21 3.05438 0.00069 0.00503 0.02016 0.02557 3.07995 D22 -0.04725 -0.00007 -0.00135 -0.01428 -0.01545 -0.06270 D23 0.00947 -0.00074 0.01086 -0.17445 -0.16153 -0.15205 D24 3.10615 0.00156 -0.00274 0.20461 0.19984 -2.97720 D25 -3.11941 -0.00158 0.00279 -0.20929 -0.20448 2.95930 D26 -0.02274 0.00072 -0.01081 0.16977 0.15689 0.13415 D27 0.91882 -0.00079 0.00422 0.00007 0.00446 0.92328 D28 -3.09261 -0.00020 -0.00502 -0.01144 -0.01636 -3.10896 D29 -1.11484 -0.00070 0.00600 0.01224 0.01811 -1.09674 D30 -2.26143 -0.00001 0.01042 0.03363 0.04414 -2.21729 D31 0.01032 0.00058 0.00119 0.02212 0.02332 0.03365 D32 1.98809 0.00009 0.01220 0.04579 0.05779 2.04587 D33 -0.04727 0.00123 0.00033 0.14611 0.14562 0.09835 D34 -3.14019 -0.00056 0.00693 -0.14028 -0.13243 3.01056 D35 3.13829 0.00038 -0.00670 0.10810 0.10049 -3.04440 D36 0.04536 -0.00141 -0.00010 -0.17828 -0.17756 -0.13220 D37 2.31403 -0.00043 -0.01331 -0.05000 -0.06310 2.25093 D38 -0.91918 0.00090 -0.00368 0.01499 0.01120 -0.90798 D39 0.04983 -0.00101 -0.00416 -0.04131 -0.04531 0.00452 D40 3.09980 0.00032 0.00547 0.02368 0.02899 3.12879 D41 -1.97138 -0.00086 -0.01412 -0.06060 -0.07433 -2.04571 D42 1.07860 0.00047 -0.00450 0.00439 -0.00003 1.07857 D43 1.11695 0.00068 -0.00294 0.00424 0.00113 1.11808 D44 -0.91896 0.00064 0.00099 0.00999 0.01079 -0.90817 D45 -3.06381 0.00054 -0.00082 0.00998 0.00914 -3.05467 D46 0.02982 -0.00068 0.00101 -0.01876 -0.01773 0.01210 D47 -3.03830 -0.00117 -0.00862 -0.05845 -0.06759 -3.10589 D48 3.07439 0.00060 0.01108 0.04904 0.06075 3.13514 D49 0.00626 0.00011 0.00145 0.00935 0.01088 0.01715 D50 -0.07625 -0.00052 0.00073 -0.00896 -0.00818 -0.08443 D51 1.79558 0.00489 -0.00479 0.01826 0.01312 1.80870 Item Value Threshold Converged? Maximum Force 0.010622 0.000450 NO RMS Force 0.002255 0.000300 NO Maximum Displacement 0.231404 0.001800 NO RMS Displacement 0.046902 0.001200 NO Predicted change in Energy=-2.856795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.943612 1.709600 2.812693 2 6 0 -2.473813 1.580379 3.106368 3 6 0 -1.753408 2.880220 3.052143 4 6 0 -2.663718 4.022629 2.585406 5 6 0 -3.905175 4.038167 3.449593 6 1 0 -4.515931 0.772560 2.904613 7 1 0 -2.148536 5.006225 2.501261 8 1 0 -4.213888 4.961056 3.913981 9 6 0 -1.901261 0.404877 3.415880 10 1 0 -2.473312 -0.490508 3.607484 11 6 0 -0.466610 3.072766 3.365737 12 1 0 0.208314 2.265702 3.611593 13 6 0 -4.545591 2.864061 3.548274 14 1 0 -5.465784 2.708011 4.099802 15 1 0 0.044245 4.009776 3.199450 16 1 0 -0.884521 0.326108 3.770513 17 16 0 -3.989374 2.272647 1.004145 18 8 0 -3.060545 3.666377 1.220610 19 8 0 -5.413094 2.469103 0.745749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504411 0.000000 3 C 2.494931 1.487115 0.000000 4 C 2.653279 2.504406 1.533495 0.000000 5 C 2.414403 2.864842 2.475664 1.512704 0.000000 6 H 1.101836 2.205339 3.477863 3.754402 3.366633 7 H 3.766567 3.494050 2.231478 1.113532 2.218614 8 H 3.443523 3.887040 3.335657 2.246949 1.078279 9 C 2.497466 1.343659 2.506290 3.789349 4.149411 10 H 2.762960 2.130655 3.491199 4.631339 4.752269 11 C 3.775397 2.514629 1.338381 2.517626 3.572501 12 H 4.264502 2.814023 2.130485 3.519719 4.482038 13 C 1.495405 2.476970 2.835964 2.410568 1.341042 14 H 2.229458 3.348187 3.861216 3.445750 2.151183 15 H 4.619891 3.500178 2.128180 2.776739 3.957435 16 H 3.491348 2.130759 2.791865 4.270163 4.796533 17 S 1.894720 2.682444 3.092408 2.705585 3.017344 18 O 2.672734 2.872581 2.383518 1.465284 2.412466 19 O 2.647353 3.873206 4.345316 3.654702 3.470814 6 7 8 9 10 6 H 0.000000 7 H 4.867358 0.000000 8 H 4.318977 2.502698 0.000000 9 C 2.689439 4.697881 5.133724 0.000000 10 H 2.502330 5.616341 5.730890 1.079661 0.000000 11 C 4.679806 2.704526 4.231821 3.029583 4.096611 12 H 5.004776 3.781276 5.187701 2.819802 3.845495 13 C 2.188506 3.380972 2.154334 3.613530 3.943473 14 H 2.465091 4.340652 2.584180 4.298605 4.407697 15 H 5.600152 2.507721 4.421219 4.102089 5.172731 16 H 3.759819 5.011211 5.708592 1.079690 1.793795 17 S 2.477761 3.619737 3.968010 3.696653 4.087889 18 O 3.650779 2.065677 3.203224 4.098845 4.829254 19 O 2.888573 4.491787 4.205428 4.870688 5.058768 11 12 13 14 15 11 C 0.000000 12 H 1.080425 0.000000 13 C 4.088394 4.791832 0.000000 14 H 5.065930 5.712213 1.084109 0.000000 15 H 1.080098 1.799604 4.743514 5.732857 0.000000 16 H 2.807601 2.231943 4.460273 5.173961 3.841631 17 S 4.315922 4.941601 2.670532 3.457228 4.909895 18 O 3.417959 4.285338 2.875255 3.872130 3.697762 19 O 5.629960 6.313055 2.960186 3.362964 6.178743 16 17 18 19 16 H 0.000000 17 S 4.591506 0.000000 18 O 4.732281 1.688806 0.000000 19 O 5.852316 1.460254 2.682060 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 -0.351493 0.978400 -0.660566 2 6 0 1.057587 0.952638 -0.134180 3 6 0 1.539115 -0.420684 0.171807 4 6 0 0.434789 -1.469707 -0.006025 5 6 0 -0.162696 -1.316300 -1.387238 6 1 0 -0.715678 1.976173 -0.953587 7 1 0 0.751108 -2.507057 0.246563 8 1 0 -0.250593 -2.182180 -2.023799 9 6 0 1.795695 2.066815 0.004467 10 1 0 1.481008 3.026656 -0.376777 11 6 0 2.778987 -0.744851 0.557679 12 1 0 3.541945 -0.010236 0.771116 13 6 0 -0.562759 -0.075244 -1.700489 14 1 0 -1.039608 0.201783 -2.633850 15 1 0 3.051983 -1.738309 0.881911 16 1 0 2.849358 2.043715 0.238972 17 16 0 -1.385559 0.361442 0.802319 18 8 0 -0.592272 -1.119009 0.978461 19 8 0 -2.742219 0.316507 0.263991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6612691 0.9710979 0.8574644 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 350.6450831659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004238 0.000770 -0.002526 Ang= -0.57 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) = -0.293969565610E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001437540 0.003328002 -0.005432260 2 6 0.003743662 -0.005916266 0.003118951 3 6 0.002062872 0.001575893 0.000307775 4 6 -0.004038289 -0.003996477 -0.001122910 5 6 0.005752490 0.000901695 -0.002975407 6 1 0.000340300 -0.001009279 0.002097487 7 1 -0.002932519 -0.004149135 -0.003581813 8 1 -0.000101050 0.001123294 -0.000492435 9 6 -0.008987738 0.012788717 0.017446347 10 1 0.001261378 -0.002693492 -0.007670971 11 6 -0.004127728 -0.004290121 -0.017169422 12 1 -0.000589604 0.000441894 0.005495500 13 6 0.000267762 -0.004351235 0.001493875 14 1 -0.000450011 -0.000773692 -0.000459566 15 1 -0.000808606 0.002204572 0.005962602 16 1 0.002871252 -0.001845130 -0.007304729 17 16 -0.002281157 -0.001112526 0.004798096 18 8 0.001967232 0.004936065 0.007108318 19 8 0.004612213 0.002837224 -0.001619438 ------------------------------------------------------------------- Cartesian Forces: Max 0.017446347 RMS 0.005088836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010150129 RMS 0.002692160 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 DE= 2.01D-03 DEPred=-2.86D-03 R=-7.05D-01 Trust test=-7.05D-01 RLast= 5.32D-01 DXMaxT set to 9.48D-01 ITU= -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64995. Iteration 1 RMS(Cart)= 0.03066330 RMS(Int)= 0.00202150 Iteration 2 RMS(Cart)= 0.00197950 RMS(Int)= 0.00074709 Iteration 3 RMS(Cart)= 0.00000608 RMS(Int)= 0.00074707 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84292 -0.00219 -0.00796 0.00000 -0.00797 2.83495 R2 2.08217 0.00086 -0.00139 0.00000 -0.00139 2.08078 R3 2.82591 -0.00315 -0.00846 0.00000 -0.00844 2.81747 R4 3.58050 -0.00180 0.05970 0.00000 0.05974 3.64025 R5 2.81024 -0.00234 0.00083 0.00000 0.00080 2.81104 R6 2.53915 -0.00872 -0.00154 0.00000 -0.00154 2.53761 R7 2.89789 -0.00313 -0.00776 0.00000 -0.00776 2.89012 R8 2.52917 -0.00689 -0.01554 0.00000 -0.01554 2.51364 R9 2.85860 -0.00505 -0.00851 0.00000 -0.00856 2.85004 R10 2.10427 -0.00475 0.00128 0.00000 0.00128 2.10555 R11 2.76898 -0.01015 -0.02527 0.00000 -0.02528 2.74371 R12 2.03765 0.00078 0.00223 0.00000 0.00223 2.03988 R13 2.53420 0.00201 0.00669 0.00000 0.00665 2.54085 R14 2.04026 0.00020 -0.00019 0.00000 -0.00019 2.04007 R15 2.04032 0.00044 -0.00055 0.00000 -0.00055 2.03977 R16 2.04171 0.00055 0.00048 0.00000 0.00048 2.04219 R17 2.04109 0.00061 0.00008 0.00000 0.00008 2.04117 R18 2.04867 0.00026 0.00377 0.00000 0.00377 2.05244 R19 3.19138 -0.00210 -0.03657 0.00000 -0.03652 3.15486 R20 2.75948 -0.00383 0.00024 0.00000 0.00024 2.75972 A1 2.00219 -0.00033 -0.00146 0.00000 -0.00143 2.00076 A2 1.94290 0.00036 0.00102 0.00000 0.00106 1.94396 A3 1.80848 -0.00093 -0.00661 0.00000 -0.00661 1.80187 A4 1.98932 -0.00083 0.01234 0.00000 0.01234 2.00166 A5 1.89632 0.00203 0.00073 0.00000 0.00074 1.89706 A6 1.80327 -0.00018 -0.00913 0.00000 -0.00914 1.79413 A7 1.97261 -0.00121 -0.00041 0.00000 -0.00041 1.97220 A8 2.13699 0.00028 0.00750 0.00000 0.00758 2.14457 A9 2.17324 0.00096 -0.00690 0.00000 -0.00683 2.16641 A10 1.95486 0.00112 0.00007 0.00000 0.00009 1.95494 A11 2.19317 -0.00037 -0.00325 0.00000 -0.00317 2.19000 A12 2.13516 -0.00075 0.00271 0.00000 0.00279 2.13795 A13 1.89753 -0.00006 0.00187 0.00000 0.00190 1.89942 A14 1.98931 0.00078 0.00316 0.00000 0.00317 1.99248 A15 1.83706 -0.00008 0.00289 0.00000 0.00289 1.83994 A16 1.99741 0.00026 0.00686 0.00000 0.00690 2.00431 A17 1.88846 0.00225 0.00561 0.00000 0.00556 1.89402 A18 1.84385 -0.00315 -0.02137 0.00000 -0.02134 1.82251 A19 2.08265 -0.00064 0.00667 0.00000 0.00695 2.08960 A20 2.00972 -0.00005 -0.00402 0.00000 -0.00398 2.00574 A21 2.19067 0.00068 -0.00517 0.00000 -0.00490 2.18577 A22 2.14199 0.00207 0.01176 0.00000 0.01555 2.15754 A23 2.14213 0.00183 0.01408 0.00000 0.01787 2.16001 A24 1.96076 -0.00042 -0.00143 0.00000 0.00237 1.96313 A25 2.14893 0.00090 0.00763 0.00000 0.00987 2.15880 A26 2.14537 0.00119 0.00847 0.00000 0.01071 2.15607 A27 1.96883 -0.00028 -0.00364 0.00000 -0.00141 1.96742 A28 2.03473 -0.00116 0.00142 0.00000 0.00140 2.03613 A29 2.07237 -0.00030 0.00664 0.00000 0.00677 2.07914 A30 2.17585 0.00145 -0.00940 0.00000 -0.00927 2.16658 A31 1.68063 0.00030 -0.00722 0.00000 -0.00718 1.67345 A32 1.80537 0.00422 -0.01592 0.00000 -0.01602 1.78936 A33 2.03519 -0.00288 0.03209 0.00000 0.03209 2.06728 A34 2.05894 -0.00016 0.01506 0.00000 0.01503 2.07397 D1 -3.08056 -0.00014 -0.02211 0.00000 -0.02210 -3.10266 D2 0.03396 0.00136 0.00293 0.00000 0.00289 0.03685 D3 -0.78905 -0.00130 -0.00462 0.00000 -0.00460 -0.79365 D4 2.32547 0.00021 0.02043 0.00000 0.02039 2.34587 D5 1.13827 -0.00184 -0.01797 0.00000 -0.01797 1.12030 D6 -2.03039 -0.00033 0.00707 0.00000 0.00702 -2.02337 D7 0.86609 0.00089 -0.00683 0.00000 -0.00685 0.85924 D8 -2.29764 0.00015 -0.03793 0.00000 -0.03789 -2.33553 D9 -3.11899 -0.00001 0.00366 0.00000 0.00361 -3.11538 D10 0.00046 -0.00074 -0.02744 0.00000 -0.02743 -0.02697 D11 -1.06456 0.00191 0.00490 0.00000 0.00489 -1.05968 D12 2.05489 0.00117 -0.02620 0.00000 -0.02616 2.02874 D13 -1.00573 -0.00006 -0.00069 0.00000 -0.00069 -1.00642 D14 -3.08820 0.00179 -0.02819 0.00000 -0.02816 -3.11637 D15 3.14114 -0.00018 0.00427 0.00000 0.00425 -3.13779 D16 1.05867 0.00167 -0.02323 0.00000 -0.02322 1.03544 D17 1.02267 -0.00010 -0.00545 0.00000 -0.00548 1.01719 D18 -1.05981 0.00176 -0.03295 0.00000 -0.03296 -1.09276 D19 -0.08937 0.00056 0.00892 0.00000 0.00892 -0.08045 D20 3.05116 0.00020 0.03558 0.00000 0.03562 3.08678 D21 3.07995 -0.00097 -0.01662 0.00000 -0.01670 3.06325 D22 -0.06270 -0.00133 0.01004 0.00000 0.01000 -0.05270 D23 -0.15205 0.00621 0.10498 0.00000 0.10486 -0.04719 D24 -2.97720 -0.00772 -0.12989 0.00000 -0.12977 -3.10697 D25 2.95930 0.00786 0.13290 0.00000 0.13279 3.09209 D26 0.13415 -0.00607 -0.10197 0.00000 -0.10185 0.03230 D27 0.92328 0.00033 -0.00290 0.00000 -0.00294 0.92034 D28 -3.10896 0.00125 0.01063 0.00000 0.01062 -3.09835 D29 -1.09674 -0.00220 -0.01177 0.00000 -0.01174 -1.10848 D30 -2.21729 0.00068 -0.02869 0.00000 -0.02872 -2.24601 D31 0.03365 0.00161 -0.01516 0.00000 -0.01515 0.01849 D32 2.04587 -0.00185 -0.03756 0.00000 -0.03751 2.00836 D33 0.09835 -0.00452 -0.09464 0.00000 -0.09461 0.00374 D34 3.01056 0.00565 0.08608 0.00000 0.08603 3.09658 D35 -3.04440 -0.00492 -0.06532 0.00000 -0.06527 -3.10967 D36 -0.13220 0.00525 0.11540 0.00000 0.11537 -0.01683 D37 2.25093 0.00044 0.04101 0.00000 0.04097 2.29190 D38 -0.90798 -0.00007 -0.00728 0.00000 -0.00725 -0.91523 D39 0.00452 -0.00078 0.02945 0.00000 0.02941 0.03393 D40 3.12879 -0.00129 -0.01884 0.00000 -0.01881 3.10998 D41 -2.04571 0.00148 0.04831 0.00000 0.04823 -1.99747 D42 1.07857 0.00096 0.00002 0.00000 0.00001 1.07857 D43 1.11808 0.00072 -0.00073 0.00000 -0.00070 1.11738 D44 -0.90817 -0.00022 -0.00701 0.00000 -0.00696 -0.91513 D45 -3.05467 0.00005 -0.00594 0.00000 -0.00593 -3.06060 D46 0.01210 0.00012 0.01152 0.00000 0.01152 0.02362 D47 -3.10589 0.00093 0.04393 0.00000 0.04405 -3.06185 D48 3.13514 -0.00045 -0.03949 0.00000 -0.03962 3.09552 D49 0.01715 0.00036 -0.00707 0.00000 -0.00710 0.01005 D50 -0.08443 -0.00048 0.00531 0.00000 0.00530 -0.07913 D51 1.80870 0.00374 -0.00853 0.00000 -0.00845 1.80026 Item Value Threshold Converged? Maximum Force 0.010150 0.000450 NO RMS Force 0.002692 0.000300 NO Maximum Displacement 0.149219 0.001800 NO RMS Displacement 0.030654 0.001200 NO Predicted change in Energy=-8.476711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.948392 1.713066 2.845278 2 6 0 -2.483415 1.583674 3.141386 3 6 0 -1.758025 2.880030 3.063618 4 6 0 -2.664596 4.016512 2.588684 5 6 0 -3.898903 4.048862 3.454732 6 1 0 -4.518964 0.775431 2.933069 7 1 0 -2.146363 4.996364 2.475619 8 1 0 -4.229461 4.983982 3.880780 9 6 0 -1.902047 0.412173 3.446070 10 1 0 -2.443847 -0.516491 3.543459 11 6 0 -0.468835 3.060898 3.336746 12 1 0 0.195588 2.266662 3.645935 13 6 0 -4.547060 2.875677 3.561401 14 1 0 -5.488542 2.745104 4.086930 15 1 0 0.036049 4.009922 3.231177 16 1 0 -0.856158 0.307491 3.691550 17 16 0 -3.977934 2.283842 1.005684 18 8 0 -3.058212 3.657634 1.238014 19 8 0 -5.406496 2.438925 0.745166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500193 0.000000 3 C 2.491422 1.487541 0.000000 4 C 2.649497 2.501401 1.529387 0.000000 5 C 2.414503 2.859885 2.470323 1.508177 0.000000 6 H 1.101099 2.200026 3.474070 3.749918 3.372233 7 H 3.763509 3.493323 2.230565 1.114208 2.219869 8 H 3.442405 3.893260 3.346993 2.248179 1.079460 9 C 2.498160 1.342846 2.501466 3.782572 4.148857 10 H 2.778855 2.138673 3.498136 4.637719 4.792443 11 C 3.763710 2.505771 1.330159 2.508816 3.571464 12 H 4.256770 2.810356 2.128830 3.515737 4.469636 13 C 1.490939 2.470691 2.833112 2.406522 1.344562 14 H 2.231336 3.357643 3.870676 3.440333 2.150910 15 H 4.615218 3.498920 2.126837 2.776027 3.941490 16 H 3.500533 2.139927 2.797431 4.271253 4.828275 17 S 1.926335 2.699082 3.085211 2.689404 3.019831 18 O 2.675269 2.873070 2.372338 1.451908 2.402844 19 O 2.657707 3.875271 4.345242 3.661332 3.493777 6 7 8 9 10 6 H 0.000000 7 H 4.863617 0.000000 8 H 4.323640 2.512753 0.000000 9 C 2.691353 4.692150 5.148520 0.000000 10 H 2.519474 5.623197 5.792875 1.079559 0.000000 11 C 4.667961 2.702159 4.258700 3.013602 4.091591 12 H 4.995893 3.782280 5.198080 2.806983 3.837064 13 C 2.192401 3.382245 2.155880 3.616386 3.991320 14 H 2.480138 4.339892 2.576889 4.326224 4.494834 15 H 5.594546 2.511346 4.423274 4.092212 5.170669 16 H 3.769670 5.012848 5.769276 1.079400 1.794891 17 S 2.506558 3.587915 3.952240 3.710517 4.078675 18 O 3.648850 2.038463 3.180445 4.092096 4.807894 19 O 2.888225 4.490370 4.206518 4.866597 5.034105 11 12 13 14 15 11 C 0.000000 12 H 1.080679 0.000000 13 C 4.088605 4.782337 0.000000 14 H 5.085269 5.721251 1.086103 0.000000 15 H 1.080138 1.799008 4.732911 5.731770 0.000000 16 H 2.803062 2.224096 4.498364 5.249501 3.836140 17 S 4.283858 4.938573 2.684374 3.462482 4.903492 18 O 3.386096 4.280199 2.868144 3.854289 3.697467 19 O 5.611027 6.310901 2.976669 3.356764 6.186241 16 17 18 19 16 H 0.000000 17 S 4.567858 0.000000 18 O 4.700249 1.669482 0.000000 19 O 5.824926 1.460380 2.691205 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 -0.341978 0.976010 -0.687161 2 6 0 1.064344 0.948904 -0.165525 3 6 0 1.535111 -0.422799 0.165515 4 6 0 0.427850 -1.464562 -0.001003 5 6 0 -0.163836 -1.329576 -1.381685 6 1 0 -0.704741 1.974336 -0.977276 7 1 0 0.729665 -2.499729 0.279705 8 1 0 -0.293319 -2.207223 -1.996668 9 6 0 1.809447 2.056612 -0.020473 10 1 0 1.475386 3.043095 -0.304555 11 6 0 2.756006 -0.738948 0.588349 12 1 0 3.543989 -0.015120 0.740078 13 6 0 -0.563737 -0.087969 -1.707783 14 1 0 -1.073875 0.164811 -2.632706 15 1 0 3.052901 -1.741752 0.858416 16 1 0 2.832370 2.050580 0.324047 17 16 0 -1.380324 0.353123 0.811043 18 8 0 -0.587938 -1.107382 0.972975 19 8 0 -2.739115 0.351758 0.275883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6570537 0.9721774 0.8609205 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 350.8316926559 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001533 0.000211 -0.000823 Ang= -0.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002703 -0.000559 0.001702 Ang= 0.37 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) = -0.322105353764E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001225625 0.003628953 -0.008775087 2 6 0.005327193 -0.006689660 0.002861906 3 6 -0.004321737 -0.001935290 -0.002630378 4 6 -0.000438129 0.001437752 0.004486694 5 6 0.000384031 -0.000770376 -0.003653815 6 1 -0.000138148 -0.000042920 0.001519554 7 1 -0.002308444 -0.003260352 -0.001438265 8 1 0.001181202 0.000287931 0.000350086 9 6 -0.005510404 0.007111097 0.002694950 10 1 -0.000175508 -0.000042353 -0.002043703 11 6 0.003969299 0.000270290 -0.002130713 12 1 0.000020031 -0.000349014 0.001443905 13 6 -0.001027917 -0.000596903 0.000356474 14 1 0.000914749 -0.001415176 0.000031311 15 1 -0.000034877 0.001102835 0.001289591 16 1 0.000627119 0.000406678 -0.001914097 17 16 -0.006314154 -0.008547097 0.011036699 18 8 0.000831889 0.005937803 -0.001941089 19 8 0.005788180 0.003465801 -0.001544023 ------------------------------------------------------------------- Cartesian Forces: Max 0.011036699 RMS 0.003528293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008998242 RMS 0.001783688 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 12 ITU= 0 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00249 0.01151 0.01458 Eigenvalues --- 0.01753 0.01889 0.02157 0.02448 0.02729 Eigenvalues --- 0.02792 0.04383 0.05295 0.06069 0.06514 Eigenvalues --- 0.07337 0.07926 0.10083 0.11655 0.12363 Eigenvalues --- 0.13457 0.14243 0.15861 0.15968 0.16000 Eigenvalues --- 0.16001 0.16040 0.17113 0.18664 0.20949 Eigenvalues --- 0.22299 0.24949 0.24999 0.31885 0.33607 Eigenvalues --- 0.33820 0.33948 0.36540 0.37103 0.37230 Eigenvalues --- 0.37230 0.37311 0.38236 0.38580 0.40217 Eigenvalues --- 0.41964 0.44338 0.46142 0.47186 0.51564 Eigenvalues --- 0.68714 RFO step: Lambda=-5.26613948D-03 EMin= 2.36848968D-03 Quartic linear search produced a step of 0.00115. Iteration 1 RMS(Cart)= 0.05251970 RMS(Int)= 0.00288635 Iteration 2 RMS(Cart)= 0.00300861 RMS(Int)= 0.00107721 Iteration 3 RMS(Cart)= 0.00001139 RMS(Int)= 0.00107717 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83495 -0.00022 0.00000 0.01402 0.01424 2.84919 R2 2.08078 0.00023 0.00000 0.00341 0.00341 2.08419 R3 2.81747 -0.00183 0.00001 0.00416 0.00384 2.82131 R4 3.64025 -0.00754 -0.00004 -0.12723 -0.12769 3.51256 R5 2.81104 -0.00057 0.00000 -0.00086 -0.00075 2.81029 R6 2.53761 -0.00900 0.00000 -0.03881 -0.03881 2.49880 R7 2.89012 0.00019 0.00000 0.01441 0.01429 2.90441 R8 2.51364 0.00410 0.00001 0.07143 0.07143 2.58507 R9 2.85004 -0.00264 0.00001 0.00545 0.00591 2.85596 R10 2.10555 -0.00379 0.00000 -0.02178 -0.02178 2.08376 R11 2.74371 -0.00117 0.00002 0.03308 0.03340 2.77711 R12 2.03988 0.00003 0.00000 -0.00397 -0.00397 2.03591 R13 2.54085 0.00003 0.00000 -0.01179 -0.01164 2.52921 R14 2.04007 -0.00006 0.00000 0.00072 0.00072 2.04079 R15 2.03977 0.00013 0.00000 0.00213 0.00213 2.04190 R16 2.04219 0.00068 0.00000 0.00359 0.00359 2.04578 R17 2.04117 0.00083 0.00000 0.00482 0.00482 2.04598 R18 2.05244 -0.00061 0.00000 -0.00843 -0.00843 2.04401 R19 3.15486 0.00224 0.00002 0.06486 0.06467 3.21953 R20 2.75972 -0.00502 0.00000 -0.01933 -0.01933 2.74039 A1 2.00076 0.00002 0.00000 -0.00232 -0.00278 1.99798 A2 1.94396 0.00034 0.00000 0.00083 0.00050 1.94446 A3 1.80187 -0.00003 0.00000 0.01088 0.01071 1.81258 A4 2.00166 -0.00102 -0.00001 -0.03301 -0.03305 1.96861 A5 1.89706 0.00062 0.00000 0.01597 0.01614 1.91320 A6 1.79413 0.00024 0.00001 0.01605 0.01612 1.81024 A7 1.97220 -0.00054 0.00000 -0.00277 -0.00250 1.96970 A8 2.14457 -0.00103 0.00000 -0.01778 -0.01801 2.12655 A9 2.16641 0.00157 0.00000 0.02051 0.02028 2.18669 A10 1.95494 0.00018 0.00000 -0.00254 -0.00310 1.95184 A11 2.19000 0.00053 0.00000 0.01051 0.00997 2.19997 A12 2.13795 -0.00070 0.00000 -0.00659 -0.00711 2.13083 A13 1.89942 0.00012 0.00000 0.00623 0.00620 1.90562 A14 1.99248 0.00038 0.00000 0.00380 0.00399 1.99647 A15 1.83994 -0.00034 0.00000 -0.00555 -0.00542 1.83452 A16 2.00431 0.00022 0.00000 -0.00683 -0.00711 1.99720 A17 1.89402 0.00083 0.00000 -0.00387 -0.00355 1.89047 A18 1.82251 -0.00128 0.00001 0.00558 0.00530 1.82781 A19 2.08960 -0.00112 0.00000 -0.02106 -0.02297 2.06663 A20 2.00574 0.00043 0.00000 0.01067 0.01009 2.01584 A21 2.18577 0.00073 0.00000 0.01647 0.01449 2.20026 A22 2.15754 -0.00022 0.00000 -0.00358 -0.00813 2.14941 A23 2.16001 -0.00052 0.00000 -0.01002 -0.01457 2.14543 A24 1.96313 0.00093 0.00001 0.02525 0.02068 1.98381 A25 2.15880 -0.00009 0.00000 -0.00309 -0.00606 2.15274 A26 2.15607 0.00000 0.00000 -0.00346 -0.00643 2.14964 A27 1.96742 0.00018 0.00000 0.01218 0.00920 1.97663 A28 2.03613 -0.00028 0.00000 -0.00872 -0.00886 2.02727 A29 2.07914 -0.00123 0.00000 -0.02038 -0.02079 2.05835 A30 2.16658 0.00151 0.00001 0.03135 0.03095 2.19753 A31 1.67345 0.00219 0.00000 0.02933 0.02899 1.70244 A32 1.78936 0.00404 0.00001 0.07867 0.08088 1.87024 A33 2.06728 -0.00377 -0.00002 -0.09280 -0.09428 1.97300 A34 2.07397 -0.00316 -0.00001 -0.05052 -0.04999 2.02398 D1 -3.10266 0.00099 0.00001 0.04392 0.04373 -3.05893 D2 0.03685 0.00104 0.00000 0.02349 0.02358 0.06043 D3 -0.79365 -0.00014 0.00000 -0.00537 -0.00559 -0.79924 D4 2.34587 -0.00010 -0.00001 -0.02580 -0.02575 2.32012 D5 1.12030 0.00025 0.00001 0.01873 0.01853 1.13883 D6 -2.02337 0.00030 0.00000 -0.00170 -0.00163 -2.02500 D7 0.85924 0.00055 0.00000 0.02955 0.02959 0.88883 D8 -2.33553 0.00067 0.00002 0.07538 0.07500 -2.26054 D9 -3.11538 -0.00006 0.00000 -0.00427 -0.00392 -3.11930 D10 -0.02697 0.00006 0.00002 0.04156 0.04149 0.01452 D11 -1.05968 0.00033 0.00000 0.00882 0.00895 -1.05072 D12 2.02874 0.00045 0.00002 0.05465 0.05436 2.08310 D13 -1.00642 -0.00028 0.00000 0.00428 0.00444 -1.00197 D14 -3.11637 0.00198 0.00002 0.07290 0.07220 -3.04417 D15 -3.13779 -0.00059 0.00000 -0.00680 -0.00651 3.13889 D16 1.03544 0.00167 0.00001 0.06183 0.06125 1.09669 D17 1.01719 0.00017 0.00000 0.01515 0.01528 1.03247 D18 -1.09276 0.00243 0.00002 0.08377 0.08304 -1.00973 D19 -0.08045 0.00016 -0.00001 -0.00413 -0.00412 -0.08457 D20 3.08678 -0.00046 -0.00002 -0.06411 -0.06443 3.02235 D21 3.06325 0.00012 0.00001 0.01665 0.01691 3.08016 D22 -0.05270 -0.00050 -0.00001 -0.04333 -0.04340 -0.09610 D23 -0.04719 0.00162 -0.00006 0.11115 0.11090 0.06371 D24 -3.10697 -0.00162 0.00008 -0.07985 -0.07957 3.09664 D25 3.09209 0.00167 -0.00008 0.08840 0.08811 -3.10298 D26 0.03230 -0.00158 0.00006 -0.10260 -0.10236 -0.07006 D27 0.92034 -0.00039 0.00000 -0.00854 -0.00814 0.91220 D28 -3.09835 0.00033 -0.00001 -0.00937 -0.00920 -3.10754 D29 -1.10848 -0.00123 0.00001 -0.00416 -0.00415 -1.11263 D30 -2.24601 0.00023 0.00002 0.04965 0.04970 -2.19631 D31 0.01849 0.00095 0.00001 0.04882 0.04864 0.06713 D32 2.00836 -0.00061 0.00002 0.05404 0.05368 2.06204 D33 0.00374 -0.00076 0.00006 -0.04604 -0.04580 -0.04206 D34 3.09658 0.00160 -0.00005 0.10787 0.10776 -3.07884 D35 -3.10967 -0.00146 0.00004 -0.11205 -0.11196 3.06156 D36 -0.01683 0.00091 -0.00007 0.04185 0.04159 0.02477 D37 2.29190 -0.00012 -0.00003 -0.06835 -0.06781 2.22409 D38 -0.91523 0.00055 0.00000 0.02850 0.02815 -0.88708 D39 0.03393 -0.00093 -0.00002 -0.07343 -0.07288 -0.03895 D40 3.10998 -0.00026 0.00001 0.02342 0.02309 3.13307 D41 -1.99747 -0.00002 -0.00003 -0.07367 -0.07285 -2.07033 D42 1.07857 0.00065 0.00000 0.02318 0.02311 1.10169 D43 1.11738 0.00069 0.00000 0.01649 0.01608 1.13345 D44 -0.91513 0.00033 0.00000 0.01397 0.01335 -0.90178 D45 -3.06060 0.00036 0.00000 0.02088 0.02059 -3.04001 D46 0.02362 -0.00039 -0.00001 -0.03880 -0.03879 -0.01518 D47 -3.06185 -0.00043 -0.00003 -0.08534 -0.08645 3.13489 D48 3.09552 0.00024 0.00002 0.06255 0.06400 -3.12367 D49 0.01005 0.00020 0.00000 0.01600 0.01635 0.02640 D50 -0.07913 -0.00051 0.00000 -0.01684 -0.01647 -0.09559 D51 1.80026 0.00449 0.00001 0.06690 0.06441 1.86467 Item Value Threshold Converged? Maximum Force 0.008998 0.000450 NO RMS Force 0.001784 0.000300 NO Maximum Displacement 0.227272 0.001800 NO RMS Displacement 0.052530 0.001200 NO Predicted change in Energy=-3.201459D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.950550 1.710430 2.842626 2 6 0 -2.475543 1.576471 3.124851 3 6 0 -1.749164 2.870575 3.028599 4 6 0 -2.666009 4.006224 2.547027 5 6 0 -3.904101 4.045931 3.412821 6 1 0 -4.529452 0.782800 2.986758 7 1 0 -2.161353 4.979389 2.427960 8 1 0 -4.179814 4.981521 3.870371 9 6 0 -1.929491 0.416111 3.447172 10 1 0 -2.483654 -0.510441 3.473214 11 6 0 -0.438622 3.084517 3.357272 12 1 0 0.205329 2.316349 3.766202 13 6 0 -4.539535 2.877665 3.563476 14 1 0 -5.434207 2.712972 4.148615 15 1 0 0.029113 4.060328 3.322220 16 1 0 -0.869059 0.292042 3.613387 17 16 0 -4.017539 2.216539 1.055345 18 8 0 -3.066506 3.624074 1.185690 19 8 0 -5.405458 2.496259 0.741692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507727 0.000000 3 C 2.495320 1.487144 0.000000 4 C 2.647280 2.504767 1.536950 0.000000 5 C 2.404546 2.867392 2.484520 1.511307 0.000000 6 H 1.102905 2.206247 3.477148 3.749166 3.349719 7 H 3.749568 3.487724 2.231090 1.102680 2.208724 8 H 3.436402 3.880040 3.327571 2.234737 1.077357 9 C 2.474958 1.322308 2.496421 3.773809 4.132295 10 H 2.735269 2.115804 3.488327 4.614254 4.773033 11 C 3.806127 2.545048 1.367961 2.543087 3.596796 12 H 4.300169 2.854089 2.161312 3.547766 4.472555 13 C 1.492971 2.479023 2.841181 2.411828 1.338402 14 H 2.216288 3.330678 3.854713 3.449711 2.158564 15 H 4.646476 3.532959 2.159628 2.804912 3.934283 16 H 3.478718 2.114052 2.786646 4.261607 4.831500 17 S 1.858765 2.659002 3.076852 2.693459 2.986174 18 O 2.681232 2.881364 2.387355 1.469584 2.416535 19 O 2.673614 3.887140 4.328804 3.611622 3.433728 6 7 8 9 10 6 H 0.000000 7 H 4.850928 0.000000 8 H 4.304913 2.480875 0.000000 9 C 2.665753 4.681459 5.107448 0.000000 10 H 2.468684 5.597737 5.761627 1.079941 0.000000 11 C 4.708510 2.724328 4.225921 3.057967 4.137550 12 H 5.037604 3.805766 5.132589 2.875785 3.912443 13 C 2.172824 3.370814 2.156339 3.589582 3.964095 14 H 2.427768 4.336919 2.607151 4.248603 4.421801 15 H 5.624521 2.538211 4.343286 4.139089 5.218115 16 H 3.745929 5.004646 5.746160 1.080526 1.808465 17 S 2.459271 3.600394 3.949156 3.649975 3.954151 18 O 3.668364 2.049247 3.207745 4.086335 4.760956 19 O 2.956967 4.419689 4.179398 4.871241 5.003839 11 12 13 14 15 11 C 0.000000 12 H 1.082580 0.000000 13 C 4.111300 4.782249 0.000000 14 H 5.071502 5.666385 1.081642 0.000000 15 H 1.082688 1.808213 4.725403 5.687368 0.000000 16 H 2.837038 2.296841 4.490025 5.194992 3.884774 17 S 4.342913 5.019095 2.645805 3.438271 4.991359 18 O 3.451473 4.367390 2.894962 3.900646 3.786546 19 O 5.644180 6.376595 2.976199 3.413930 6.216108 16 17 18 19 16 H 0.000000 17 S 4.490010 0.000000 18 O 4.671715 1.703704 0.000000 19 O 5.803803 1.450153 2.634350 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 -0.353384 0.972071 -0.673061 2 6 0 1.057301 0.957894 -0.141078 3 6 0 1.536439 -0.410716 0.188965 4 6 0 0.428014 -1.461396 0.016685 5 6 0 -0.175796 -1.324808 -1.362011 6 1 0 -0.707146 1.963023 -1.003614 7 1 0 0.728608 -2.488283 0.283237 8 1 0 -0.235384 -2.201975 -1.984688 9 6 0 1.769015 2.065909 -0.021636 10 1 0 1.374605 3.047478 -0.238972 11 6 0 2.807758 -0.750209 0.562875 12 1 0 3.621141 -0.038147 0.620794 13 6 0 -0.557801 -0.088458 -1.703816 14 1 0 -1.002060 0.200331 -2.646781 15 1 0 3.120611 -1.771706 0.738601 16 1 0 2.765959 2.081536 0.394773 17 16 0 -1.377408 0.391801 0.765573 18 8 0 -0.596749 -1.103118 1.007227 19 8 0 -2.740386 0.250270 0.291015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6697342 0.9739130 0.8578758 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 350.7764888084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000679 -0.000167 -0.004101 Ang= 0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.304855991740E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001493742 0.001766133 0.001690768 2 6 -0.005906330 0.019248084 -0.001386737 3 6 0.033301810 0.009929483 0.009812964 4 6 -0.001694107 -0.009438398 -0.008481632 5 6 0.008393343 0.002676165 0.001188632 6 1 0.000735256 -0.002346103 0.001410515 7 1 0.000402129 0.000325146 -0.002547705 8 1 -0.001954772 0.001674835 -0.000701100 9 6 0.009692336 -0.015956989 -0.004194688 10 1 0.000460926 -0.001102476 0.003367012 11 6 -0.041807609 -0.005544923 -0.003233333 12 1 -0.001482704 0.000245361 -0.003787556 13 6 -0.000549140 -0.003951926 0.003416452 14 1 -0.001916224 0.001134732 0.000049715 15 1 -0.001384025 -0.002347057 -0.002920209 16 1 0.000399862 -0.001223086 0.002982833 17 16 0.009100230 0.000612651 -0.009554555 18 8 0.000771356 0.001905031 0.013091003 19 8 -0.005068596 0.002393336 -0.000202380 ------------------------------------------------------------------- Cartesian Forces: Max 0.041807609 RMS 0.008992622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046383557 RMS 0.005464213 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 13 12 DE= 1.72D-03 DEPred=-3.20D-03 R=-5.39D-01 Trust test=-5.39D-01 RLast= 4.47D-01 DXMaxT set to 4.74D-01 ITU= -1 0 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62193. Iteration 1 RMS(Cart)= 0.03267920 RMS(Int)= 0.00108274 Iteration 2 RMS(Cart)= 0.00116718 RMS(Int)= 0.00025284 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00025283 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84919 0.00010 -0.00885 0.00000 -0.00890 2.84029 R2 2.08419 0.00177 -0.00212 0.00000 -0.00212 2.08207 R3 2.82131 0.00158 -0.00239 0.00000 -0.00231 2.81899 R4 3.51256 0.00728 0.07941 0.00000 0.07952 3.59208 R5 2.81029 -0.00420 0.00047 0.00000 0.00044 2.81073 R6 2.49880 0.02093 0.02414 0.00000 0.02414 2.52294 R7 2.90441 -0.00725 -0.00889 0.00000 -0.00886 2.89555 R8 2.58507 -0.04638 -0.04443 0.00000 -0.04443 2.54064 R9 2.85596 -0.00289 -0.00368 0.00000 -0.00379 2.85217 R10 2.08376 0.00075 0.01355 0.00000 0.01355 2.09731 R11 2.77711 -0.01152 -0.02077 0.00000 -0.02085 2.75626 R12 2.03591 0.00166 0.00247 0.00000 0.00247 2.03838 R13 2.52921 0.00358 0.00724 0.00000 0.00720 2.53642 R14 2.04079 0.00079 -0.00045 0.00000 -0.00045 2.04034 R15 2.04190 0.00099 -0.00132 0.00000 -0.00132 2.04057 R16 2.04578 -0.00249 -0.00223 0.00000 -0.00223 2.04355 R17 2.04598 -0.00262 -0.00300 0.00000 -0.00300 2.04299 R18 2.04401 0.00144 0.00524 0.00000 0.00524 2.04925 R19 3.21953 -0.00246 -0.04022 0.00000 -0.04017 3.17937 R20 2.74039 0.00536 0.01202 0.00000 0.01202 2.75241 A1 1.99798 -0.00026 0.00173 0.00000 0.00184 1.99981 A2 1.94446 -0.00067 -0.00031 0.00000 -0.00023 1.94423 A3 1.81258 -0.00160 -0.00666 0.00000 -0.00662 1.80596 A4 1.96861 0.00012 0.02055 0.00000 0.02056 1.98917 A5 1.91320 0.00152 -0.01004 0.00000 -0.01008 1.90312 A6 1.81024 0.00097 -0.01002 0.00000 -0.01003 1.80021 A7 1.96970 -0.00234 0.00156 0.00000 0.00150 1.97120 A8 2.12655 0.00320 0.01120 0.00000 0.01126 2.13781 A9 2.18669 -0.00084 -0.01261 0.00000 -0.01256 2.17413 A10 1.95184 0.00388 0.00193 0.00000 0.00205 1.95390 A11 2.19997 -0.00272 -0.00620 0.00000 -0.00607 2.19390 A12 2.13083 -0.00111 0.00442 0.00000 0.00455 2.13539 A13 1.90562 -0.00089 -0.00386 0.00000 -0.00385 1.90178 A14 1.99647 0.00088 -0.00248 0.00000 -0.00252 1.99394 A15 1.83452 -0.00016 0.00337 0.00000 0.00334 1.83786 A16 1.99720 -0.00025 0.00442 0.00000 0.00449 2.00168 A17 1.89047 0.00245 0.00221 0.00000 0.00213 1.89260 A18 1.82781 -0.00189 -0.00330 0.00000 -0.00323 1.82458 A19 2.06663 0.00076 0.01428 0.00000 0.01475 2.08138 A20 2.01584 -0.00047 -0.00628 0.00000 -0.00614 2.00969 A21 2.20026 -0.00025 -0.00901 0.00000 -0.00856 2.19170 A22 2.14941 0.00150 0.00506 0.00000 0.00614 2.15554 A23 2.14543 0.00120 0.00906 0.00000 0.01014 2.15558 A24 1.98381 -0.00228 -0.01286 0.00000 -0.01178 1.97203 A25 2.15274 -0.00060 0.00377 0.00000 0.00447 2.15721 A26 2.14964 -0.00069 0.00400 0.00000 0.00470 2.15434 A27 1.97663 0.00167 -0.00572 0.00000 -0.00502 1.97160 A28 2.02727 -0.00177 0.00551 0.00000 0.00554 2.03281 A29 2.05835 0.00204 0.01293 0.00000 0.01303 2.07138 A30 2.19753 -0.00027 -0.01925 0.00000 -0.01916 2.17837 A31 1.70244 -0.00347 -0.01803 0.00000 -0.01796 1.68448 A32 1.87024 -0.00023 -0.05030 0.00000 -0.05081 1.81942 A33 1.97300 -0.00015 0.05864 0.00000 0.05897 2.03197 A34 2.02398 0.00444 0.03109 0.00000 0.03097 2.05496 D1 -3.05893 -0.00046 -0.02720 0.00000 -0.02715 -3.08608 D2 0.06043 0.00024 -0.01466 0.00000 -0.01468 0.04574 D3 -0.79924 -0.00114 0.00348 0.00000 0.00353 -0.79571 D4 2.32012 -0.00044 0.01601 0.00000 0.01600 2.33611 D5 1.13883 -0.00112 -0.01152 0.00000 -0.01147 1.12736 D6 -2.02500 -0.00042 0.00101 0.00000 0.00100 -2.02400 D7 0.88883 0.00038 -0.01840 0.00000 -0.01841 0.87042 D8 -2.26054 -0.00052 -0.04664 0.00000 -0.04655 -2.30708 D9 -3.11930 -0.00047 0.00244 0.00000 0.00235 -3.11695 D10 0.01452 -0.00137 -0.02580 0.00000 -0.02579 -0.01127 D11 -1.05072 0.00200 -0.00557 0.00000 -0.00561 -1.05633 D12 2.08310 0.00110 -0.03381 0.00000 -0.03374 2.04935 D13 -1.00197 -0.00031 -0.00276 0.00000 -0.00281 -1.00478 D14 -3.04417 0.00137 -0.04490 0.00000 -0.04474 -3.08891 D15 3.13889 0.00014 0.00405 0.00000 0.00398 -3.14032 D16 1.09669 0.00181 -0.03809 0.00000 -0.03796 1.05873 D17 1.03247 -0.00130 -0.00950 0.00000 -0.00954 1.02293 D18 -1.00973 0.00038 -0.05164 0.00000 -0.05147 -1.06120 D19 -0.08457 -0.00034 0.00256 0.00000 0.00256 -0.08201 D20 3.02235 0.00103 0.04007 0.00000 0.04014 3.06250 D21 3.08016 -0.00112 -0.01052 0.00000 -0.01057 3.06959 D22 -0.09610 0.00024 0.02699 0.00000 0.02701 -0.06909 D23 0.06371 -0.00301 -0.06897 0.00000 -0.06898 -0.00527 D24 3.09664 0.00192 0.04949 0.00000 0.04949 -3.13706 D25 -3.10298 -0.00223 -0.05480 0.00000 -0.05480 3.12540 D26 -0.07006 0.00270 0.06366 0.00000 0.06367 -0.00639 D27 0.91220 0.00224 0.00506 0.00000 0.00497 0.91717 D28 -3.10754 0.00184 0.00572 0.00000 0.00568 -3.10187 D29 -1.11263 -0.00010 0.00258 0.00000 0.00258 -1.11005 D30 -2.19631 0.00098 -0.03091 0.00000 -0.03091 -2.22723 D31 0.06713 0.00058 -0.03025 0.00000 -0.03020 0.03692 D32 2.06204 -0.00136 -0.03339 0.00000 -0.03330 2.02875 D33 -0.04206 0.00173 0.02848 0.00000 0.02846 -0.01359 D34 -3.07884 -0.00311 -0.06702 0.00000 -0.06703 3.13731 D35 3.06156 0.00332 0.06963 0.00000 0.06964 3.13120 D36 0.02477 -0.00153 -0.02587 0.00000 -0.02585 -0.00108 D37 2.22409 0.00065 0.04217 0.00000 0.04205 2.26614 D38 -0.88708 -0.00077 -0.01751 0.00000 -0.01743 -0.90451 D39 -0.03895 0.00044 0.04532 0.00000 0.04519 0.00625 D40 3.13307 -0.00099 -0.01436 0.00000 -0.01429 3.11878 D41 -2.07033 0.00130 0.04531 0.00000 0.04511 -2.02521 D42 1.10169 -0.00013 -0.01437 0.00000 -0.01436 1.08732 D43 1.13345 -0.00128 -0.01000 0.00000 -0.00990 1.12355 D44 -0.90178 -0.00132 -0.00830 0.00000 -0.00816 -0.90994 D45 -3.04001 -0.00125 -0.01280 0.00000 -0.01274 -3.05275 D46 -0.01518 0.00051 0.02413 0.00000 0.02413 0.00895 D47 3.13489 0.00148 0.05376 0.00000 0.05402 -3.09427 D48 -3.12367 -0.00106 -0.03980 0.00000 -0.04015 3.11937 D49 0.02640 -0.00009 -0.01017 0.00000 -0.01025 0.01615 D50 -0.09559 0.00076 0.01024 0.00000 0.01016 -0.08543 D51 1.86467 -0.00133 -0.04006 0.00000 -0.03950 1.82516 Item Value Threshold Converged? Maximum Force 0.046384 0.000450 NO RMS Force 0.005464 0.000300 NO Maximum Displacement 0.140671 0.001800 NO RMS Displacement 0.032689 0.001200 NO Predicted change in Energy=-1.018763D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.949163 1.712048 2.844055 2 6 0 -2.480422 1.581040 3.135078 3 6 0 -1.754788 2.876635 3.050380 4 6 0 -2.665175 4.012839 2.572831 5 6 0 -3.901039 4.047893 3.438513 6 1 0 -4.523107 0.777907 2.953109 7 1 0 -2.152034 4.990171 2.457616 8 1 0 -4.211310 4.983423 3.876729 9 6 0 -1.912436 0.413634 3.446523 10 1 0 -2.458820 -0.514927 3.517220 11 6 0 -0.457203 3.069814 3.344494 12 1 0 0.200932 2.285158 3.691762 13 6 0 -4.544435 2.876411 3.561842 14 1 0 -5.468926 2.732580 4.110102 15 1 0 0.034936 4.029204 3.266048 16 1 0 -0.860392 0.301408 3.662469 17 16 0 -3.993040 2.257921 1.023805 18 8 0 -3.061196 3.645206 1.218067 19 8 0 -5.407997 2.461394 0.744654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503017 0.000000 3 C 2.492814 1.487376 0.000000 4 C 2.648741 2.502779 1.532259 0.000000 5 C 2.410782 2.862794 2.475659 1.509303 0.000000 6 H 1.101782 2.202430 3.475301 3.749841 3.363836 7 H 3.758338 3.491270 2.230741 1.109850 2.215641 8 H 3.440499 3.888732 3.340046 2.243372 1.078665 9 C 2.489398 1.335081 2.499631 3.779448 4.142758 10 H 2.762913 2.130628 3.495182 4.629807 4.785970 11 C 3.779915 2.520658 1.344451 2.521884 3.581269 12 H 4.274383 2.827603 2.141508 3.528662 4.471860 13 C 1.491746 2.473917 2.836146 2.408574 1.342214 14 H 2.225767 3.347816 3.865046 3.444312 2.153914 15 H 4.628211 3.512503 2.139634 2.787725 3.939796 16 H 3.492880 2.130750 2.793992 4.268404 4.830304 17 S 1.900845 2.683962 3.082140 2.691179 3.007204 18 O 2.677578 2.876284 2.377977 1.458551 2.407877 19 O 2.664057 3.880701 4.339901 3.643115 3.470558 6 7 8 9 10 6 H 0.000000 7 H 4.859081 0.000000 8 H 4.317020 2.500909 0.000000 9 C 2.681745 4.688287 5.133505 0.000000 10 H 2.500184 5.614533 5.782069 1.079704 0.000000 11 C 4.683759 2.710494 4.247175 3.030413 4.109340 12 H 5.013378 3.791656 5.175203 2.833561 3.865905 13 C 2.185115 3.377999 2.156300 3.606381 3.981577 14 H 2.460478 4.339262 2.588891 4.297263 4.467499 15 H 5.607550 2.521875 4.394777 4.110616 5.189511 16 H 3.761080 5.010440 5.761582 1.079826 1.800687 17 S 2.488699 3.593092 3.951605 3.687799 4.032323 18 O 3.656358 2.042545 3.190936 4.090076 4.791207 19 O 2.914520 4.464331 4.195544 4.869534 5.024266 11 12 13 14 15 11 C 0.000000 12 H 1.081398 0.000000 13 C 4.097574 4.783823 0.000000 14 H 5.081068 5.702848 1.084417 0.000000 15 H 1.081102 1.802909 4.731497 5.717180 0.000000 16 H 2.815625 2.250007 4.495880 5.229680 3.854247 17 S 4.306612 4.970727 2.669868 3.453805 4.938591 18 O 3.410799 4.313974 2.878250 3.872197 3.731985 19 O 5.624919 6.338501 2.975655 3.376905 6.200078 16 17 18 19 16 H 0.000000 17 S 4.539159 0.000000 18 O 4.690375 1.682448 0.000000 19 O 5.818925 1.456514 2.670769 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 -0.346375 0.974581 -0.681510 2 6 0 1.061819 0.952277 -0.156579 3 6 0 1.535750 -0.418315 0.173808 4 6 0 0.427978 -1.463474 0.005580 5 6 0 -0.168968 -1.327777 -1.373999 6 1 0 -0.705970 1.970271 -0.986825 7 1 0 0.729533 -2.495522 0.280732 8 1 0 -0.272490 -2.205598 -1.992247 9 6 0 1.794410 2.060211 -0.021546 10 1 0 1.437659 3.045832 -0.280466 11 6 0 2.776086 -0.743387 0.578086 12 1 0 3.575230 -0.024216 0.694636 13 6 0 -0.562193 -0.088121 -1.705909 14 1 0 -1.048067 0.178480 -2.638009 15 1 0 3.080452 -1.753879 0.812711 16 1 0 2.808390 2.062778 0.349752 17 16 0 -1.378982 0.368101 0.794673 18 8 0 -0.590745 -1.105878 0.986242 19 8 0 -2.740764 0.312910 0.280928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6620947 0.9726044 0.8595661 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 350.7917990978 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000275 -0.000181 -0.001550 Ang= 0.18 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000407 -0.000013 0.002552 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332063328901E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9990 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 0.000139188 0.002933182 -0.005409944 2 6 0.001147212 0.002684913 0.001376052 3 6 0.011227370 0.002506203 0.001940980 4 6 -0.000904820 -0.002732317 -0.000470964 5 6 0.003346847 0.000493470 -0.001742897 6 1 0.000219778 -0.000876849 0.001476031 7 1 -0.001291503 -0.001927645 -0.001863858 8 1 0.000011754 0.000761487 -0.000087028 9 6 0.000230456 -0.001259178 -0.000007100 10 1 0.000096734 -0.000306602 -0.000023156 11 6 -0.014419547 -0.001909234 -0.002411672 12 1 -0.000708804 -0.000042039 -0.000536077 13 6 -0.000846309 -0.001855756 0.001492741 14 1 -0.000120205 -0.000429258 -0.000009842 15 1 -0.000696453 -0.000260152 -0.000281158 16 1 0.000415692 -0.000166920 -0.000109160 17 16 -0.000324384 -0.004777101 0.003945925 18 8 0.000724316 0.004299717 0.003655410 19 8 0.001752675 0.002864078 -0.000934285 ------------------------------------------------------------------- Cartesian Forces: Max 0.014419547 RMS 0.003049905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016297283 RMS 0.001906960 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 13 12 14 ITU= 0 -1 0 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01426 0.01464 Eigenvalues --- 0.01744 0.01929 0.02157 0.02635 0.02775 Eigenvalues --- 0.04333 0.04443 0.04968 0.06080 0.06475 Eigenvalues --- 0.07383 0.07900 0.09844 0.11649 0.12711 Eigenvalues --- 0.13635 0.14081 0.15903 0.15999 0.16000 Eigenvalues --- 0.16020 0.16055 0.17030 0.18767 0.20864 Eigenvalues --- 0.24608 0.24989 0.25038 0.31682 0.33557 Eigenvalues --- 0.33805 0.33926 0.36494 0.37151 0.37229 Eigenvalues --- 0.37230 0.37317 0.38252 0.38724 0.40258 Eigenvalues --- 0.42017 0.44918 0.46331 0.50544 0.66373 Eigenvalues --- 0.72188 RFO step: Lambda=-1.66538393D-03 EMin= 2.36828729D-03 Quartic linear search produced a step of -0.00022. Iteration 1 RMS(Cart)= 0.02024772 RMS(Int)= 0.00055222 Iteration 2 RMS(Cart)= 0.00055748 RMS(Int)= 0.00024524 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00024524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84029 -0.00017 0.00000 0.00496 0.00500 2.84529 R2 2.08207 0.00078 0.00000 0.00356 0.00356 2.08563 R3 2.81899 -0.00061 0.00000 0.00253 0.00250 2.82149 R4 3.59208 -0.00258 0.00001 -0.05539 -0.05549 3.53659 R5 2.81073 -0.00201 0.00000 -0.00370 -0.00365 2.80708 R6 2.52294 0.00180 0.00000 -0.00003 -0.00003 2.52291 R7 2.89555 -0.00270 0.00000 0.00027 0.00026 2.89581 R8 2.54064 -0.01630 -0.00001 -0.02904 -0.02904 2.51160 R9 2.85217 -0.00272 0.00000 0.00108 0.00115 2.85332 R10 2.09731 -0.00210 0.00000 -0.01129 -0.01129 2.08602 R11 2.75626 -0.00515 0.00000 -0.03576 -0.03571 2.72055 R12 2.03838 0.00062 0.00000 0.00035 0.00035 2.03873 R13 2.53642 0.00128 0.00000 -0.00045 -0.00039 2.53603 R14 2.04034 0.00021 0.00000 0.00133 0.00133 2.04167 R15 2.04057 0.00040 0.00000 0.00218 0.00218 2.04275 R16 2.04355 -0.00057 0.00000 0.00015 0.00015 2.04369 R17 2.04299 -0.00053 0.00000 0.00063 0.00063 2.04362 R18 2.04925 0.00015 0.00000 -0.00225 -0.00225 2.04700 R19 3.17937 0.00035 -0.00001 0.02277 0.02268 3.20204 R20 2.75241 -0.00112 0.00000 -0.01448 -0.01448 2.73793 A1 1.99981 -0.00008 0.00000 -0.00809 -0.00834 1.99148 A2 1.94423 -0.00003 0.00000 -0.00933 -0.00962 1.93460 A3 1.80596 -0.00065 0.00000 0.00820 0.00824 1.81421 A4 1.98917 -0.00059 0.00000 -0.01351 -0.01372 1.97545 A5 1.90312 0.00099 0.00000 0.01355 0.01360 1.91672 A6 1.80021 0.00049 0.00000 0.01544 0.01554 1.81575 A7 1.97120 -0.00122 0.00000 -0.00712 -0.00710 1.96409 A8 2.13781 0.00057 0.00000 -0.00171 -0.00172 2.13608 A9 2.17413 0.00066 0.00000 0.00888 0.00887 2.18300 A10 1.95390 0.00157 0.00000 0.00067 0.00059 1.95449 A11 2.19390 -0.00073 0.00000 0.00220 0.00216 2.19606 A12 2.13539 -0.00084 0.00000 -0.00282 -0.00286 2.13252 A13 1.90178 -0.00026 0.00000 -0.00867 -0.00877 1.89300 A14 1.99394 0.00058 0.00000 0.00422 0.00427 1.99822 A15 1.83786 -0.00028 0.00000 0.00929 0.00938 1.84724 A16 2.00168 0.00003 0.00000 0.00036 0.00039 2.00208 A17 1.89260 0.00145 0.00000 0.01265 0.01268 1.90528 A18 1.82458 -0.00152 0.00000 -0.01624 -0.01631 1.80827 A19 2.08138 -0.00044 0.00000 -0.00883 -0.00899 2.07239 A20 2.00969 0.00007 0.00000 0.00036 0.00028 2.00997 A21 2.19170 0.00036 0.00000 0.00929 0.00913 2.20083 A22 2.15554 0.00024 0.00000 0.00075 0.00020 2.15574 A23 2.15558 -0.00003 0.00000 -0.00271 -0.00326 2.15231 A24 1.97203 -0.00021 0.00000 0.00245 0.00189 1.97392 A25 2.15721 -0.00041 0.00000 -0.00237 -0.00359 2.15362 A26 2.15434 -0.00038 0.00000 -0.00239 -0.00361 2.15073 A27 1.97160 0.00079 0.00000 0.00545 0.00423 1.97583 A28 2.03281 -0.00085 0.00000 -0.00806 -0.00811 2.02470 A29 2.07138 0.00000 0.00000 -0.00698 -0.00698 2.06441 A30 2.17837 0.00084 0.00000 0.01539 0.01539 2.19377 A31 1.68448 0.00023 0.00000 0.00865 0.00854 1.69302 A32 1.81942 0.00249 -0.00001 0.03562 0.03599 1.85541 A33 2.03197 -0.00261 0.00001 -0.05078 -0.05087 1.98110 A34 2.05496 -0.00041 0.00000 -0.01594 -0.01587 2.03909 D1 -3.08608 0.00044 0.00000 0.01545 0.01542 -3.07066 D2 0.04574 0.00074 0.00000 0.02152 0.02145 0.06719 D3 -0.79571 -0.00052 0.00000 -0.02027 -0.02020 -0.81591 D4 2.33611 -0.00022 0.00000 -0.01420 -0.01417 2.32194 D5 1.12736 -0.00030 0.00000 -0.00216 -0.00213 1.12523 D6 -2.02400 0.00001 0.00000 0.00391 0.00390 -2.02010 D7 0.87042 0.00049 0.00000 0.02958 0.02946 0.89988 D8 -2.30708 0.00020 -0.00001 0.04018 0.04007 -2.26701 D9 -3.11695 -0.00020 0.00000 -0.00315 -0.00307 -3.12002 D10 -0.01127 -0.00049 0.00000 0.00745 0.00754 -0.00373 D11 -1.05633 0.00100 0.00000 0.01609 0.01606 -1.04027 D12 2.04935 0.00071 0.00000 0.02669 0.02668 2.07603 D13 -1.00478 -0.00027 0.00000 -0.00039 -0.00041 -1.00519 D14 -3.08891 0.00175 -0.00001 0.04098 0.04092 -3.04799 D15 -3.14032 -0.00030 0.00000 -0.00231 -0.00229 3.14057 D16 1.05873 0.00172 -0.00001 0.03905 0.03904 1.09777 D17 1.02293 -0.00036 0.00000 -0.00162 -0.00173 1.02121 D18 -1.06120 0.00166 -0.00001 0.03975 0.03961 -1.02159 D19 -0.08201 -0.00004 0.00000 -0.00029 -0.00028 -0.08230 D20 3.06250 0.00009 0.00001 -0.01951 -0.01954 3.04295 D21 3.06959 -0.00036 0.00000 -0.00644 -0.00643 3.06315 D22 -0.06909 -0.00022 0.00000 -0.02565 -0.02569 -0.09478 D23 -0.00527 -0.00009 -0.00001 0.02391 0.02388 0.01861 D24 -3.13706 -0.00034 0.00001 -0.04254 -0.04253 3.10360 D25 3.12540 0.00025 -0.00001 0.03060 0.03059 -3.12720 D26 -0.00639 -0.00001 0.00001 -0.03585 -0.03583 -0.04221 D27 0.91717 0.00063 0.00000 0.01202 0.01201 0.92918 D28 -3.10187 0.00092 0.00000 0.00842 0.00841 -3.09345 D29 -1.11005 -0.00079 0.00000 -0.00333 -0.00335 -1.11339 D30 -2.22723 0.00049 0.00000 0.03050 0.03047 -2.19675 D31 0.03692 0.00079 0.00000 0.02690 0.02687 0.06380 D32 2.02875 -0.00092 0.00000 0.01515 0.01511 2.04386 D33 -0.01359 0.00021 0.00000 0.07414 0.07410 0.06051 D34 3.13731 -0.00020 -0.00001 -0.02415 -0.02411 3.11320 D35 3.13120 0.00036 0.00001 0.05303 0.05300 -3.09899 D36 -0.00108 -0.00005 0.00000 -0.04525 -0.04522 -0.04630 D37 2.26614 0.00018 0.00001 -0.03232 -0.03218 2.23396 D38 -0.90451 0.00004 0.00000 -0.00338 -0.00337 -0.90788 D39 0.00625 -0.00041 0.00001 -0.03080 -0.03069 -0.02445 D40 3.11878 -0.00056 0.00000 -0.00186 -0.00188 3.11690 D41 -2.02521 0.00048 0.00001 -0.01923 -0.01906 -2.04427 D42 1.08732 0.00033 0.00000 0.00971 0.00976 1.09708 D43 1.12355 -0.00008 0.00000 0.00097 0.00099 1.12454 D44 -0.90994 -0.00032 0.00000 0.00029 0.00019 -0.90975 D45 -3.05275 -0.00027 0.00000 0.00240 0.00241 -3.05034 D46 0.00895 -0.00005 0.00000 -0.01536 -0.01531 -0.00636 D47 -3.09427 0.00028 0.00001 -0.02613 -0.02625 -3.12052 D48 3.11937 -0.00023 -0.00001 0.01533 0.01560 3.13497 D49 0.01615 0.00010 0.00000 0.00456 0.00465 0.02080 D50 -0.08543 -0.00002 0.00000 -0.00107 -0.00101 -0.08644 D51 1.82516 0.00221 -0.00001 0.02992 0.02954 1.85470 Item Value Threshold Converged? Maximum Force 0.016297 0.000450 NO RMS Force 0.001907 0.000300 NO Maximum Displacement 0.092406 0.001800 NO RMS Displacement 0.020384 0.001200 NO Predicted change in Energy=-8.672541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.947343 1.713820 2.836574 2 6 0 -2.479084 1.580432 3.142249 3 6 0 -1.758689 2.876324 3.051510 4 6 0 -2.668954 4.005222 2.556284 5 6 0 -3.899982 4.044780 3.429692 6 1 0 -4.521180 0.779888 2.965257 7 1 0 -2.163016 4.977849 2.427573 8 1 0 -4.187533 4.982667 3.878692 9 6 0 -1.918283 0.411550 3.461035 10 1 0 -2.464660 -0.519375 3.507156 11 6 0 -0.484737 3.082106 3.369563 12 1 0 0.185044 2.293500 3.684340 13 6 0 -4.539193 2.872949 3.568278 14 1 0 -5.446095 2.711252 4.138157 15 1 0 0.005364 4.040195 3.262928 16 1 0 -0.860637 0.292309 3.649927 17 16 0 -3.988229 2.241483 1.041485 18 8 0 -3.051424 3.642513 1.216595 19 8 0 -5.376984 2.510293 0.728001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505660 0.000000 3 C 2.487533 1.485443 0.000000 4 C 2.638819 2.501802 1.532397 0.000000 5 C 2.405703 2.859123 2.468490 1.509913 0.000000 6 H 1.103666 2.200534 3.468982 3.741762 3.355758 7 H 3.742324 3.486131 2.229167 1.103876 2.211766 8 H 3.439340 3.877673 3.319667 2.238358 1.078850 9 C 2.490571 1.335068 2.503656 3.781079 4.138656 10 H 2.763185 2.131326 3.498111 4.627945 4.785150 11 C 3.761107 2.506815 1.329082 2.506864 3.548838 12 H 4.258094 2.810678 2.125619 3.513944 4.451883 13 C 1.493070 2.469038 2.828120 2.409143 1.342008 14 H 2.221542 3.327723 3.847728 3.448072 2.161177 15 H 4.606267 3.498211 2.123954 2.766324 3.908908 16 H 3.494280 2.129876 2.800310 4.272212 4.833959 17 S 1.871482 2.669778 3.068236 2.673177 2.993861 18 O 2.673361 2.878870 2.371733 1.439655 2.404094 19 O 2.669142 3.884721 4.315637 3.593168 3.440250 6 7 8 9 10 6 H 0.000000 7 H 4.844886 0.000000 8 H 4.313819 2.490871 0.000000 9 C 2.675171 4.688179 5.120453 0.000000 10 H 2.492190 5.610344 5.777438 1.080405 0.000000 11 C 4.664391 2.701446 4.193094 3.032374 4.112139 12 H 4.995663 3.781346 5.137005 2.831181 3.868409 13 C 2.178271 3.373134 2.161234 3.597103 3.976843 14 H 2.441583 4.340757 2.609718 4.265276 4.441179 15 H 5.586396 2.505771 4.341406 4.111779 5.191372 16 H 3.755807 5.014442 5.755000 1.080979 1.803359 17 S 2.474106 3.569361 3.950134 3.672540 4.002891 18 O 3.662325 2.009691 3.189595 4.093976 4.786676 19 O 2.954998 4.393970 4.177832 4.882295 5.038275 11 12 13 14 15 11 C 0.000000 12 H 1.081476 0.000000 13 C 4.064708 4.761055 0.000000 14 H 5.034218 5.664821 1.083227 0.000000 15 H 1.081436 1.805773 4.701989 5.678955 0.000000 16 H 2.828935 2.258185 4.494234 5.207311 3.866054 17 S 4.289644 4.939999 2.662141 3.454770 4.911106 18 O 3.396646 4.287695 2.887230 3.890658 3.699944 19 O 5.589177 6.302626 2.983385 3.416771 6.142974 16 17 18 19 16 H 0.000000 17 S 4.514984 0.000000 18 O 4.684498 1.694447 0.000000 19 O 5.818462 1.448852 2.632276 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 -0.337967 0.980995 -0.669041 2 6 0 1.073477 0.944892 -0.146032 3 6 0 1.524404 -0.432191 0.180842 4 6 0 0.399570 -1.459197 0.012773 5 6 0 -0.177710 -1.313273 -1.374777 6 1 0 -0.675409 1.982615 -0.986794 7 1 0 0.676517 -2.490854 0.291209 8 1 0 -0.260002 -2.190560 -1.997282 9 6 0 1.813286 2.047589 -0.007656 10 1 0 1.454890 3.039640 -0.241451 11 6 0 2.750262 -0.780299 0.558401 12 1 0 3.548058 -0.068247 0.719938 13 6 0 -0.545137 -0.067323 -1.711810 14 1 0 -0.993553 0.226566 -2.653050 15 1 0 3.026799 -1.794734 0.811289 16 1 0 2.815316 2.043327 0.397848 17 16 0 -1.370041 0.392865 0.777116 18 8 0 -0.604221 -1.104702 0.981970 19 8 0 -2.729913 0.284609 0.289060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6685238 0.9814851 0.8652598 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 351.4794656976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.002716 0.001766 0.004127 Ang= -0.60 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) = -0.335079224253E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9990 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 -0.000808664 -0.000236456 0.001380961 2 6 -0.000475512 0.000752177 0.000669149 3 6 -0.005626535 0.000256779 0.001023659 4 6 -0.000357582 -0.000767667 0.003592342 5 6 0.002175136 0.000608365 0.001239289 6 1 0.000287512 -0.001193853 0.000769648 7 1 0.001210604 0.001817009 -0.000110987 8 1 -0.001038952 0.000416391 -0.000281560 9 6 0.001465453 -0.001488170 -0.004433383 10 1 0.000125787 0.000304315 0.001525219 11 6 0.006029785 -0.000917234 -0.004950850 12 1 -0.000023952 0.000558534 0.002470983 13 6 -0.000618294 0.000007792 0.001496540 14 1 -0.000519049 0.000746870 -0.000007224 15 1 0.000062297 0.000456826 0.002022921 16 1 -0.000411085 0.000013972 0.001695257 17 16 0.006694521 -0.003984127 -0.003714126 18 8 -0.002187524 -0.000024279 -0.003018072 19 8 -0.005983949 0.002672755 -0.001369766 ------------------------------------------------------------------- Cartesian Forces: Max 0.006694521 RMS 0.002308200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006527998 RMS 0.001251756 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 10 13 12 14 15 DE= -3.02D-04 DEPred=-8.67D-04 R= 3.48D-01 Trust test= 3.48D-01 RLast= 2.13D-01 DXMaxT set to 4.74D-01 ITU= 0 0 -1 0 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00348 0.01467 0.01570 Eigenvalues --- 0.01770 0.02008 0.02153 0.02625 0.02809 Eigenvalues --- 0.03962 0.04410 0.04614 0.06136 0.06522 Eigenvalues --- 0.07305 0.07887 0.09835 0.11496 0.12664 Eigenvalues --- 0.13631 0.14992 0.15946 0.15999 0.16002 Eigenvalues --- 0.16038 0.16059 0.17311 0.18837 0.20853 Eigenvalues --- 0.24961 0.25005 0.25087 0.33419 0.33782 Eigenvalues --- 0.33852 0.34792 0.36859 0.37146 0.37229 Eigenvalues --- 0.37230 0.37321 0.38719 0.39405 0.41529 Eigenvalues --- 0.41975 0.44581 0.46337 0.50874 0.65105 Eigenvalues --- 0.70757 RFO step: Lambda=-2.06708863D-03 EMin= 2.36363825D-03 Quartic linear search produced a step of -0.38796. Iteration 1 RMS(Cart)= 0.04825594 RMS(Int)= 0.00961477 Iteration 2 RMS(Cart)= 0.00907942 RMS(Int)= 0.00503222 Iteration 3 RMS(Cart)= 0.00022103 RMS(Int)= 0.00502699 Iteration 4 RMS(Cart)= 0.00000408 RMS(Int)= 0.00502699 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00502699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84529 0.00088 -0.00194 0.00590 0.00395 2.84923 R2 2.08563 0.00095 -0.00138 0.00618 0.00480 2.09043 R3 2.82149 0.00212 -0.00097 0.00360 0.00265 2.82415 R4 3.53659 0.00426 0.02153 -0.05292 -0.03141 3.50517 R5 2.80708 0.00054 0.00142 -0.00633 -0.00490 2.80218 R6 2.52291 0.00123 0.00001 0.00330 0.00331 2.52623 R7 2.89581 0.00026 -0.00010 -0.00410 -0.00417 2.89164 R8 2.51160 0.00572 0.01127 -0.04677 -0.03550 2.47610 R9 2.85332 0.00000 -0.00045 -0.00471 -0.00519 2.84813 R10 2.08602 0.00217 0.00438 -0.01305 -0.00867 2.07735 R11 2.72055 0.00411 0.01385 -0.04051 -0.02664 2.69392 R12 2.03873 0.00052 -0.00014 0.00241 0.00227 2.04100 R13 2.53603 0.00080 0.00015 0.00173 0.00187 2.53789 R14 2.04167 -0.00026 -0.00051 0.00138 0.00087 2.04254 R15 2.04275 -0.00011 -0.00085 0.00293 0.00208 2.04484 R16 2.04369 0.00030 -0.00006 0.00018 0.00012 2.04381 R17 2.04362 0.00023 -0.00024 0.00068 0.00044 2.04405 R18 2.04700 0.00032 0.00087 -0.00207 -0.00120 2.04580 R19 3.20204 0.00073 -0.00880 0.02462 0.01582 3.21786 R20 2.73793 0.00653 0.00562 -0.01081 -0.00520 2.73274 A1 1.99148 -0.00003 0.00323 -0.01604 -0.01285 1.97863 A2 1.93460 -0.00064 0.00373 -0.01073 -0.00703 1.92757 A3 1.81421 -0.00028 -0.00320 0.00388 0.00066 1.81487 A4 1.97545 0.00016 0.00532 -0.01630 -0.01123 1.96422 A5 1.91672 -0.00013 -0.00528 0.02289 0.01765 1.93438 A6 1.81575 0.00099 -0.00603 0.02315 0.01713 1.83288 A7 1.96409 0.00020 0.00276 -0.00976 -0.00704 1.95705 A8 2.13608 0.00047 0.00067 -0.00053 0.00012 2.13621 A9 2.18300 -0.00066 -0.00344 0.01034 0.00688 2.18988 A10 1.95449 0.00005 -0.00023 0.00211 0.00192 1.95641 A11 2.19606 -0.00052 -0.00084 0.00107 0.00023 2.19628 A12 2.13252 0.00047 0.00111 -0.00343 -0.00232 2.13020 A13 1.89300 0.00010 0.00340 -0.00813 -0.00476 1.88824 A14 1.99822 -0.00001 -0.00166 0.00763 0.00597 2.00419 A15 1.84724 -0.00042 -0.00364 0.01089 0.00727 1.85451 A16 2.00208 -0.00023 -0.00015 0.00439 0.00427 2.00635 A17 1.90528 0.00039 -0.00492 0.01573 0.01077 1.91606 A18 1.80827 0.00019 0.00633 -0.02950 -0.02315 1.78512 A19 2.07239 0.00049 0.00349 -0.00885 -0.00529 2.06710 A20 2.00997 0.00005 -0.00011 -0.00026 -0.00037 2.00960 A21 2.20083 -0.00054 -0.00354 0.00912 0.00565 2.20648 A22 2.15574 0.00029 -0.00008 0.00657 -0.00653 2.14922 A23 2.15231 0.00025 0.00127 0.00162 -0.01014 2.14217 A24 1.97392 -0.00043 -0.00073 0.00472 -0.00943 1.96449 A25 2.15362 0.00049 0.00139 0.00704 -0.01732 2.13630 A26 2.15073 0.00048 0.00140 0.00710 -0.01726 2.13347 A27 1.97583 -0.00071 -0.00164 0.01457 -0.01432 1.96151 A28 2.02470 -0.00010 0.00315 -0.01045 -0.00728 2.01742 A29 2.06441 0.00078 0.00271 -0.00604 -0.00334 2.06107 A30 2.19377 -0.00068 -0.00597 0.01659 0.01062 2.20439 A31 1.69302 -0.00099 -0.00331 0.00617 0.00283 1.69585 A32 1.85541 0.00046 -0.01396 0.04900 0.03499 1.89040 A33 1.98110 -0.00111 0.01973 -0.08256 -0.06258 1.91852 A34 2.03909 0.00069 0.00616 -0.01559 -0.00947 2.02962 D1 -3.07066 0.00040 -0.00598 0.02289 0.01690 -3.05377 D2 0.06719 0.00032 -0.00832 0.03843 0.03006 0.09725 D3 -0.81591 0.00003 0.00784 -0.02302 -0.01515 -0.83106 D4 2.32194 -0.00005 0.00550 -0.00749 -0.00198 2.31996 D5 1.12523 0.00077 0.00083 0.00106 0.00190 1.12713 D6 -2.02010 0.00068 -0.00151 0.01659 0.01506 -2.00504 D7 0.89988 -0.00002 -0.01143 0.03246 0.02099 0.92087 D8 -2.26701 -0.00024 -0.01555 0.03686 0.02129 -2.24572 D9 -3.12002 -0.00049 0.00119 -0.01290 -0.01166 -3.13168 D10 -0.00373 -0.00071 -0.00293 -0.00850 -0.01135 -0.01508 D11 -1.04027 0.00006 -0.00623 0.02078 0.01456 -1.02571 D12 2.07603 -0.00016 -0.01035 0.02517 0.01486 2.09089 D13 -1.00519 -0.00046 0.00016 -0.01026 -0.01013 -1.01532 D14 -3.04799 0.00099 -0.01588 0.06248 0.04668 -3.00131 D15 3.14057 -0.00019 0.00089 -0.00550 -0.00456 3.13602 D16 1.09777 0.00127 -0.01515 0.06724 0.05225 1.15003 D17 1.02121 -0.00088 0.00067 -0.01132 -0.01074 1.01046 D18 -1.02159 0.00057 -0.01537 0.06142 0.04607 -0.97552 D19 -0.08230 0.00015 0.00011 0.00089 0.00101 -0.08128 D20 3.04295 0.00018 0.00758 -0.01591 -0.00831 3.03464 D21 3.06315 0.00024 0.00250 -0.01511 -0.01261 3.05054 D22 -0.09478 0.00027 0.00997 -0.03191 -0.02194 -0.11672 D23 0.01861 -0.00124 -0.00926 -0.15498 -0.16292 -0.14431 D24 3.10360 0.00152 0.01650 0.14618 0.16130 -3.01829 D25 -3.12720 -0.00133 -0.01187 -0.13750 -0.14798 3.00800 D26 -0.04221 0.00142 0.01390 0.16366 0.17623 0.13402 D27 0.92918 0.00035 -0.00466 0.01402 0.00935 0.93853 D28 -3.09345 0.00011 -0.00326 0.01913 0.01588 -3.07758 D29 -1.11339 0.00007 0.00130 -0.00594 -0.00463 -1.11802 D30 -2.19675 0.00033 -0.01182 0.03007 0.01824 -2.17851 D31 0.06380 0.00009 -0.01042 0.03519 0.02477 0.08857 D32 2.04386 0.00005 -0.00586 0.01011 0.00426 2.04812 D33 0.06051 -0.00212 -0.02875 -0.21070 -0.23568 -0.17517 D34 3.11320 0.00170 0.00936 0.21426 0.21983 -2.95016 D35 -3.09899 -0.00210 -0.02056 -0.22905 -0.24584 2.93836 D36 -0.04630 0.00173 0.01754 0.19590 0.20968 0.16337 D37 2.23396 0.00023 0.01249 -0.02040 -0.00792 2.22603 D38 -0.90788 -0.00020 0.00131 -0.00417 -0.00285 -0.91073 D39 -0.02445 0.00035 0.01191 -0.02731 -0.01541 -0.03985 D40 3.11690 -0.00008 0.00073 -0.01109 -0.01033 3.10657 D41 -2.04427 0.00000 0.00739 -0.00356 0.00384 -2.04043 D42 1.09708 -0.00044 -0.00379 0.01266 0.00891 1.10599 D43 1.12454 -0.00030 -0.00038 -0.00654 -0.00689 1.11764 D44 -0.90975 -0.00038 -0.00008 -0.01055 -0.01062 -0.92036 D45 -3.05034 -0.00041 -0.00093 -0.00698 -0.00787 -3.05822 D46 -0.00636 -0.00011 0.00594 -0.01653 -0.01054 -0.01690 D47 -3.12052 0.00010 0.01018 -0.02088 -0.01061 -3.13114 D48 3.13497 -0.00058 -0.00605 0.00107 -0.00500 3.12997 D49 0.02080 -0.00037 -0.00181 -0.00328 -0.00507 0.01573 D50 -0.08644 0.00060 0.00039 0.01072 0.01112 -0.07532 D51 1.85470 0.00027 -0.01146 0.04451 0.03315 1.88785 Item Value Threshold Converged? Maximum Force 0.006528 0.000450 NO RMS Force 0.001252 0.000300 NO Maximum Displacement 0.206710 0.001800 NO RMS Displacement 0.053492 0.001200 NO Predicted change in Energy=-1.478842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.940704 1.711109 2.817490 2 6 0 -2.465567 1.568395 3.094824 3 6 0 -1.750103 2.863194 2.992577 4 6 0 -2.668508 3.992552 2.520818 5 6 0 -3.869818 4.032871 3.430089 6 1 0 -4.509174 0.775188 2.974294 7 1 0 -2.169539 4.960136 2.368371 8 1 0 -4.134321 4.972936 3.891424 9 6 0 -1.901880 0.391394 3.384682 10 1 0 -2.472654 -0.508075 3.567546 11 6 0 -0.490557 3.069222 3.289180 12 1 0 0.114698 2.328395 3.793726 13 6 0 -4.507335 2.861102 3.585538 14 1 0 -5.390713 2.686856 4.186611 15 1 0 -0.069653 4.063082 3.360506 16 1 0 -0.868915 0.297385 3.692977 17 16 0 -4.013821 2.237426 1.040374 18 8 0 -3.075676 3.649702 1.198364 19 8 0 -5.381371 2.586890 0.725906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507750 0.000000 3 C 2.481267 1.482851 0.000000 4 C 2.628969 2.499442 1.530188 0.000000 5 C 2.402266 2.856216 2.460235 1.507165 0.000000 6 H 1.106207 2.195457 3.460141 3.734317 3.350974 7 H 3.727588 3.481275 2.227718 1.099286 2.208623 8 H 3.439525 3.874301 3.308085 2.233454 1.080052 9 C 2.494024 1.336821 2.507304 3.781841 4.139468 10 H 2.764513 2.129611 3.495443 4.624894 4.753015 11 C 3.737710 2.488157 1.310297 2.487246 3.516800 12 H 4.216677 2.779178 2.098888 3.483669 4.349004 13 C 1.494473 2.465909 2.820272 2.407300 1.342995 14 H 2.220157 3.316539 3.835473 3.448204 2.167303 15 H 4.561981 3.469071 2.097383 2.732050 3.800922 16 H 3.492990 2.126629 2.801861 4.273962 4.798790 17 S 1.854858 2.658093 3.054030 2.661212 2.992507 18 O 2.669829 2.881082 2.365363 1.425559 2.399600 19 O 2.686492 3.892431 4.289552 3.543617 3.418810 6 7 8 9 10 6 H 0.000000 7 H 4.832683 0.000000 8 H 4.313088 2.486004 0.000000 9 C 2.667152 4.688063 5.121631 0.000000 10 H 2.479138 5.606356 5.736507 1.080864 0.000000 11 C 4.637999 2.691176 4.154977 3.028484 4.099177 12 H 4.946121 3.765028 5.005726 2.825929 3.845921 13 C 2.173628 3.369381 2.166229 3.595580 3.935937 14 H 2.429258 4.341631 2.625228 4.252551 4.371029 15 H 5.537937 2.489691 4.198956 4.103526 5.168438 16 H 3.741161 5.018710 5.706402 1.082081 1.799021 17 S 2.474583 3.546562 3.952976 3.655668 4.037272 18 O 3.670378 1.976674 3.181862 4.095651 4.823253 19 O 3.016328 4.318085 4.155581 4.898587 5.110221 11 12 13 14 15 11 C 0.000000 12 H 1.081538 0.000000 13 C 4.033070 4.657286 0.000000 14 H 4.996310 5.531040 1.082592 0.000000 15 H 1.081667 1.797444 4.603088 5.557888 0.000000 16 H 2.826533 2.258904 4.452223 5.138083 3.863914 17 S 4.261737 4.963254 2.666531 3.463614 4.926711 18 O 3.375102 4.319751 2.893119 3.900781 3.725844 19 O 5.542841 6.299612 3.002770 3.462161 6.110205 16 17 18 19 16 H 0.000000 17 S 4.548680 0.000000 18 O 4.725560 1.702821 0.000000 19 O 5.865799 1.446102 2.582444 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 -0.316029 0.991278 -0.660125 2 6 0 1.088039 0.935395 -0.113517 3 6 0 1.505131 -0.449283 0.214432 4 6 0 0.366985 -1.453910 0.022535 5 6 0 -0.168306 -1.296592 -1.377558 6 1 0 -0.616899 2.002014 -0.994166 7 1 0 0.608383 -2.486132 0.313526 8 1 0 -0.242706 -2.175077 -2.001449 9 6 0 1.835947 2.030849 0.052934 10 1 0 1.543215 3.006674 -0.308093 11 6 0 2.702293 -0.819563 0.597281 12 1 0 3.554440 -0.154642 0.559180 13 6 0 -0.504091 -0.042842 -1.722517 14 1 0 -0.912720 0.272445 -2.674159 15 1 0 2.993611 -1.859649 0.655238 16 1 0 2.878892 1.989539 0.338343 17 16 0 -1.371147 0.423176 0.755673 18 8 0 -0.640729 -1.100463 0.966889 19 8 0 -2.725230 0.258216 0.275614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6749291 0.9889528 0.8703053 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 352.1135558493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.003002 0.005090 0.006228 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.276569642381E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9992 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 -0.001598933 -0.003510213 0.005674141 2 6 -0.000956676 -0.003966816 -0.005922525 3 6 -0.027411869 -0.005454764 -0.009489637 4 6 0.001294800 0.001259124 0.003019045 5 6 -0.000822565 0.000093350 0.004168372 6 1 0.000219123 -0.000668039 -0.000690027 7 1 0.003592647 0.005307437 0.001832487 8 1 -0.001445566 -0.000369166 -0.000197414 9 6 -0.003311048 0.005377915 0.017484025 10 1 0.001302425 -0.001637079 -0.006252959 11 6 0.021517544 0.009524385 0.031796359 12 1 0.006487565 -0.002985893 -0.007882089 13 6 0.000232186 0.001881040 0.000249591 14 1 -0.000522843 0.001478176 -0.000009270 15 1 0.005985488 0.000092507 -0.008404380 16 1 0.001416401 -0.001796398 -0.006526140 17 16 0.008485149 -0.002450757 -0.008149307 18 8 -0.004769227 -0.003596970 -0.009725770 19 8 -0.009694600 0.001422162 -0.000974502 ------------------------------------------------------------------- Cartesian Forces: Max 0.031796359 RMS 0.007999000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037227580 RMS 0.004757905 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 10 13 12 14 16 15 DE= 5.85D-03 DEPred=-1.48D-03 R=-3.96D+00 Trust test=-3.96D+00 RLast= 5.83D-01 DXMaxT set to 2.37D-01 ITU= -1 0 0 -1 0 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84871. Iteration 1 RMS(Cart)= 0.04562312 RMS(Int)= 0.00451812 Iteration 2 RMS(Cart)= 0.00450873 RMS(Int)= 0.00064656 Iteration 3 RMS(Cart)= 0.00002937 RMS(Int)= 0.00064602 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84923 0.00178 -0.00335 0.00000 -0.00335 2.84588 R2 2.09043 0.00035 -0.00408 0.00000 -0.00408 2.08635 R3 2.82415 0.00329 -0.00225 0.00000 -0.00225 2.82189 R4 3.50517 0.00786 0.02666 0.00000 0.02667 3.53184 R5 2.80218 0.00394 0.00416 0.00000 0.00415 2.80633 R6 2.52623 -0.00094 -0.00281 0.00000 -0.00281 2.52341 R7 2.89164 0.00441 0.00354 0.00000 0.00354 2.89518 R8 2.47610 0.03723 0.03013 0.00000 0.03013 2.50623 R9 2.84813 0.00362 0.00441 0.00000 0.00441 2.85254 R10 2.07735 0.00605 0.00736 0.00000 0.00736 2.08471 R11 2.69392 0.01265 0.02261 0.00000 0.02260 2.71652 R12 2.04100 -0.00005 -0.00193 0.00000 -0.00193 2.03908 R13 2.53789 -0.00015 -0.00158 0.00000 -0.00158 2.53631 R14 2.04254 -0.00038 -0.00074 0.00000 -0.00074 2.04180 R15 2.04484 -0.00035 -0.00177 0.00000 -0.00177 2.04307 R16 2.04381 0.00200 -0.00010 0.00000 -0.00010 2.04371 R17 2.04405 0.00186 -0.00037 0.00000 -0.00037 2.04368 R18 2.04580 0.00018 0.00102 0.00000 0.00102 2.04682 R19 3.21786 0.00145 -0.01343 0.00000 -0.01343 3.20444 R20 2.73274 0.00972 0.00441 0.00000 0.00441 2.73715 A1 1.97863 0.00005 0.01091 0.00000 0.01092 1.98955 A2 1.92757 -0.00128 0.00597 0.00000 0.00599 1.93356 A3 1.81487 0.00093 -0.00056 0.00000 -0.00056 1.81431 A4 1.96422 0.00114 0.00953 0.00000 0.00958 1.97380 A5 1.93438 -0.00163 -0.01498 0.00000 -0.01499 1.91938 A6 1.83288 0.00078 -0.01454 0.00000 -0.01454 1.81834 A7 1.95705 0.00196 0.00598 0.00000 0.00598 1.96303 A8 2.13621 -0.00027 -0.00010 0.00000 -0.00010 2.13611 A9 2.18988 -0.00169 -0.00584 0.00000 -0.00584 2.18405 A10 1.95641 -0.00217 -0.00163 0.00000 -0.00163 1.95478 A11 2.19628 0.00014 -0.00019 0.00000 -0.00019 2.19609 A12 2.13020 0.00205 0.00197 0.00000 0.00197 2.13217 A13 1.88824 -0.00024 0.00404 0.00000 0.00405 1.89229 A14 2.00419 -0.00075 -0.00507 0.00000 -0.00507 1.99912 A15 1.85451 0.00062 -0.00617 0.00000 -0.00618 1.84834 A16 2.00635 -0.00004 -0.00362 0.00000 -0.00363 2.00272 A17 1.91606 -0.00143 -0.00914 0.00000 -0.00914 1.90692 A18 1.78512 0.00193 0.01965 0.00000 0.01965 1.80477 A19 2.06710 0.00114 0.00449 0.00000 0.00449 2.07159 A20 2.00960 0.00015 0.00032 0.00000 0.00032 2.00992 A21 2.20648 -0.00129 -0.00479 0.00000 -0.00480 2.20168 A22 2.14922 0.00141 0.00554 0.00000 0.00725 2.15647 A23 2.14217 0.00167 0.00860 0.00000 0.01032 2.15249 A24 1.96449 -0.00067 0.00800 0.00000 0.00971 1.97421 A25 2.13630 0.00422 0.01470 0.00000 0.01811 2.15442 A26 2.13347 0.00411 0.01465 0.00000 0.01806 2.15154 A27 1.96151 -0.00300 0.01216 0.00000 0.01557 1.97708 A28 2.01742 0.00098 0.00618 0.00000 0.00618 2.02360 A29 2.06107 0.00094 0.00283 0.00000 0.00283 2.06390 A30 2.20439 -0.00192 -0.00901 0.00000 -0.00901 2.19537 A31 1.69585 -0.00102 -0.00240 0.00000 -0.00239 1.69346 A32 1.89040 -0.00208 -0.02970 0.00000 -0.02971 1.86069 A33 1.91852 0.00107 0.05311 0.00000 0.05309 1.97161 A34 2.02962 0.00080 0.00803 0.00000 0.00803 2.03766 D1 -3.05377 0.00004 -0.01434 0.00000 -0.01434 -3.06810 D2 0.09725 0.00020 -0.02551 0.00000 -0.02550 0.07175 D3 -0.83106 0.00056 0.01286 0.00000 0.01285 -0.81821 D4 2.31996 0.00072 0.00168 0.00000 0.00168 2.32164 D5 1.12713 0.00139 -0.00161 0.00000 -0.00162 1.12551 D6 -2.00504 0.00156 -0.01278 0.00000 -0.01278 -2.01782 D7 0.92087 -0.00020 -0.01781 0.00000 -0.01780 0.90307 D8 -2.24572 -0.00032 -0.01807 0.00000 -0.01806 -2.26378 D9 -3.13168 -0.00027 0.00989 0.00000 0.00988 -3.12180 D10 -0.01508 -0.00039 0.00964 0.00000 0.00962 -0.00546 D11 -1.02571 -0.00112 -0.01236 0.00000 -0.01236 -1.03806 D12 2.09089 -0.00124 -0.01261 0.00000 -0.01262 2.07827 D13 -1.01532 -0.00006 0.00860 0.00000 0.00860 -1.00672 D14 -3.00131 -0.00021 -0.03962 0.00000 -0.03963 -3.04094 D15 3.13602 0.00018 0.00387 0.00000 0.00386 3.13988 D16 1.15003 0.00003 -0.04435 0.00000 -0.04437 1.10566 D17 1.01046 -0.00077 0.00912 0.00000 0.00914 1.01960 D18 -0.97552 -0.00092 -0.03910 0.00000 -0.03909 -1.01462 D19 -0.08128 -0.00016 -0.00086 0.00000 -0.00086 -0.08215 D20 3.03464 0.00089 0.00706 0.00000 0.00706 3.04170 D21 3.05054 -0.00032 0.01071 0.00000 0.01071 3.06124 D22 -0.11672 0.00073 0.01862 0.00000 0.01862 -0.09810 D23 -0.14431 0.00555 0.13827 0.00000 0.13828 -0.00603 D24 -3.01829 -0.00601 -0.13689 0.00000 -0.13689 3.12800 D25 3.00800 0.00571 0.12559 0.00000 0.12559 3.13360 D26 0.13402 -0.00584 -0.14957 0.00000 -0.14958 -0.01556 D27 0.93853 0.00026 -0.00793 0.00000 -0.00793 0.93060 D28 -3.07758 -0.00062 -0.01348 0.00000 -0.01348 -3.09105 D29 -1.11802 0.00172 0.00393 0.00000 0.00393 -1.11409 D30 -2.17851 -0.00071 -0.01548 0.00000 -0.01548 -2.19399 D31 0.08857 -0.00159 -0.02103 0.00000 -0.02103 0.06754 D32 2.04812 0.00075 -0.00362 0.00000 -0.00362 2.04450 D33 -0.17517 0.00838 0.20002 0.00000 0.20005 0.02488 D34 -2.95016 -0.00923 -0.18658 0.00000 -0.18660 -3.13676 D35 2.93836 0.00947 0.20864 0.00000 0.20867 -3.13615 D36 0.16337 -0.00814 -0.17796 0.00000 -0.17798 -0.01461 D37 2.22603 -0.00033 0.00673 0.00000 0.00672 2.23275 D38 -0.91073 -0.00087 0.00242 0.00000 0.00242 -0.90832 D39 -0.03985 0.00094 0.01308 0.00000 0.01307 -0.02678 D40 3.10657 0.00041 0.00877 0.00000 0.00877 3.11533 D41 -2.04043 -0.00049 -0.00326 0.00000 -0.00327 -2.04370 D42 1.10599 -0.00103 -0.00756 0.00000 -0.00757 1.09842 D43 1.11764 -0.00070 0.00585 0.00000 0.00585 1.12349 D44 -0.92036 -0.00003 0.00901 0.00000 0.00901 -0.91135 D45 -3.05822 -0.00038 0.00668 0.00000 0.00668 -3.05154 D46 -0.01690 -0.00015 0.00895 0.00000 0.00894 -0.00796 D47 -3.13114 -0.00007 0.00901 0.00000 0.00901 -3.12213 D48 3.12997 -0.00074 0.00424 0.00000 0.00423 3.13420 D49 0.01573 -0.00066 0.00430 0.00000 0.00430 0.02003 D50 -0.07532 0.00098 -0.00944 0.00000 -0.00944 -0.08476 D51 1.88785 -0.00145 -0.02814 0.00000 -0.02813 1.85972 Item Value Threshold Converged? Maximum Force 0.037228 0.000450 NO RMS Force 0.004758 0.000300 NO Maximum Displacement 0.174026 0.001800 NO RMS Displacement 0.045600 0.001200 NO Predicted change in Energy=-3.184426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.946633 1.713460 2.833588 2 6 0 -2.477302 1.578702 3.135034 3 6 0 -1.757665 2.874439 3.042540 4 6 0 -2.669204 4.003378 2.550804 5 6 0 -3.895838 4.043061 3.429655 6 1 0 -4.519720 0.779209 2.966524 7 1 0 -2.164269 4.975253 2.418472 8 1 0 -4.179962 4.981292 3.880549 9 6 0 -1.915981 0.408593 3.449485 10 1 0 -2.466145 -0.518909 3.516450 11 6 0 -0.485884 3.080299 3.357352 12 1 0 0.176963 2.298178 3.701636 13 6 0 -4.534815 2.871236 3.570801 14 1 0 -5.438247 2.707651 4.145452 15 1 0 -0.003624 4.045023 3.277900 16 1 0 -0.861260 0.292333 3.656664 17 16 0 -3.992394 2.240894 1.041167 18 8 0 -3.055392 3.643649 1.213674 19 8 0 -5.378243 2.522018 0.727549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505976 0.000000 3 C 2.486587 1.485048 0.000000 4 C 2.637332 2.501441 1.532061 0.000000 5 C 2.405185 2.858690 2.467249 1.509498 0.000000 6 H 1.104050 2.199786 3.467667 3.740656 3.355063 7 H 3.740111 3.485399 2.228947 1.103182 2.211290 8 H 3.439374 3.877172 3.317923 2.237617 1.079032 9 C 2.491095 1.335333 2.504210 3.781198 4.138790 10 H 2.764348 2.132035 3.498764 4.628692 4.781540 11 C 3.757574 2.503990 1.326240 2.503893 3.543998 12 H 4.254344 2.807811 2.123504 3.511807 4.439177 13 C 1.493281 2.468583 2.826948 2.408868 1.342157 14 H 2.221332 3.326059 3.845896 3.448103 2.162108 15 H 4.602273 3.496031 2.121867 2.763280 3.895171 16 H 3.495223 2.130359 2.801421 4.273575 4.829922 17 S 1.868971 2.668011 3.066086 2.671364 2.993660 18 O 2.672838 2.879205 2.370766 1.437520 2.403425 19 O 2.671829 3.886038 4.311841 3.585747 3.436928 6 7 8 9 10 6 H 0.000000 7 H 4.843067 0.000000 8 H 4.313743 2.490125 0.000000 9 C 2.673960 4.688178 5.120645 0.000000 10 H 2.490924 5.610927 5.772517 1.080474 0.000000 11 C 4.660429 2.699874 4.187329 3.031779 4.111089 12 H 4.990640 3.780821 5.119952 2.830993 3.867336 13 C 2.177604 3.372571 2.161990 3.596891 3.971831 14 H 2.439765 4.340899 2.612068 4.263378 4.431673 15 H 5.581901 2.504462 4.322220 4.112199 5.191377 16 H 3.754686 5.016043 5.748934 1.081145 1.803727 17 S 2.474186 3.565911 3.950576 3.669988 4.009112 18 O 3.663572 2.004696 3.188444 4.094227 4.793421 19 O 2.964364 4.382603 4.174364 4.884952 5.050299 11 12 13 14 15 11 C 0.000000 12 H 1.081486 0.000000 13 C 4.059940 4.748301 0.000000 14 H 5.028506 5.647586 1.083131 0.000000 15 H 1.081471 1.806553 4.689910 5.663598 0.000000 16 H 2.829001 2.259057 4.489223 5.198219 3.868034 17 S 4.285431 4.946201 2.662818 3.456145 4.916110 18 O 3.393389 4.295156 2.888142 3.892225 3.706133 19 O 5.582358 6.305205 2.986203 3.423465 6.140877 16 17 18 19 16 H 0.000000 17 S 4.521251 0.000000 18 O 4.691879 1.695716 0.000000 19 O 5.827035 1.448436 2.624883 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 -0.334807 0.982675 -0.667525 2 6 0 1.075636 0.943510 -0.141140 3 6 0 1.521512 -0.434808 0.185667 4 6 0 0.394598 -1.458433 0.014003 5 6 0 -0.176563 -1.310525 -1.375416 6 1 0 -0.666842 1.985787 -0.987596 7 1 0 0.666248 -2.490275 0.294213 8 1 0 -0.257728 -2.187883 -1.998285 9 6 0 1.816728 2.045115 0.001557 10 1 0 1.468424 3.036151 -0.251338 11 6 0 2.743108 -0.786376 0.563840 12 1 0 3.552166 -0.081007 0.696096 13 6 0 -0.539300 -0.063314 -1.713459 14 1 0 -0.981888 0.234007 -2.656268 15 1 0 3.024324 -1.806274 0.788128 16 1 0 2.825975 2.036009 0.389130 17 16 0 -1.370235 0.397314 0.774104 18 8 0 -0.609672 -1.104268 0.979648 19 8 0 -2.729378 0.280445 0.287239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6694671 0.9825119 0.8659143 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 351.5619082508 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000529 0.000714 0.000930 Ang= -0.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.002473 -0.004373 -0.005299 Ang= 0.84 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) = -0.336936742032E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9990 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 -0.000937816 -0.000737083 0.002001263 2 6 -0.000434219 -0.000113439 -0.000269237 3 6 -0.008434745 -0.000490123 -0.000410581 4 6 -0.000084237 -0.000482734 0.003495399 5 6 0.001707342 0.000530562 0.001666546 6 1 0.000286927 -0.001109150 0.000552694 7 1 0.001554193 0.002327066 0.000185871 8 1 -0.001099511 0.000294782 -0.000270405 9 6 0.000763799 -0.000550538 -0.001108525 10 1 0.000361384 0.000211938 0.000322393 11 6 0.008493822 0.000635305 0.000647160 12 1 0.000589408 0.000227316 0.000736278 13 6 -0.000484298 0.000291537 0.001312956 14 1 -0.000517404 0.000858516 -0.000009306 15 1 0.000648581 0.000097935 0.000407213 16 1 -0.000314884 -0.000171411 0.000408240 17 16 0.006991727 -0.003750212 -0.004355940 18 8 -0.002559973 -0.000546939 -0.004011352 19 8 -0.006530098 0.002476672 -0.001300667 ------------------------------------------------------------------- Cartesian Forces: Max 0.008493822 RMS 0.002449906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009906348 RMS 0.001498928 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 10 13 12 14 16 15 17 ITU= 0 -1 0 0 -1 0 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.01466 0.01559 0.01732 Eigenvalues --- 0.01971 0.02150 0.02604 0.02788 0.03593 Eigenvalues --- 0.04226 0.04512 0.04652 0.06159 0.06531 Eigenvalues --- 0.07288 0.07900 0.09899 0.11482 0.12674 Eigenvalues --- 0.13515 0.14834 0.15973 0.15999 0.16000 Eigenvalues --- 0.16041 0.16059 0.17349 0.18853 0.20866 Eigenvalues --- 0.24960 0.25002 0.25310 0.33427 0.33759 Eigenvalues --- 0.33847 0.34994 0.36858 0.37146 0.37227 Eigenvalues --- 0.37230 0.37321 0.38614 0.38931 0.41269 Eigenvalues --- 0.41940 0.44882 0.46334 0.50993 0.68624 Eigenvalues --- 0.74294 RFO step: Lambda=-7.26347462D-04 EMin= 2.36953760D-03 Quartic linear search produced a step of 0.00104. Iteration 1 RMS(Cart)= 0.01076293 RMS(Int)= 0.00009000 Iteration 2 RMS(Cart)= 0.00012311 RMS(Int)= 0.00002895 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84588 0.00100 0.00000 0.00115 0.00114 2.84703 R2 2.08635 0.00086 0.00000 0.00200 0.00200 2.08835 R3 2.82189 0.00229 0.00000 0.00379 0.00377 2.82566 R4 3.53184 0.00477 0.00000 0.02510 0.02509 3.55694 R5 2.80633 0.00102 0.00000 -0.00044 -0.00042 2.80591 R6 2.52341 0.00070 0.00000 0.00171 0.00171 2.52512 R7 2.89518 0.00085 0.00000 -0.00236 -0.00234 2.89284 R8 2.50623 0.00991 -0.00001 0.01152 0.01151 2.51774 R9 2.85254 0.00054 0.00000 -0.00500 -0.00499 2.84754 R10 2.08471 0.00274 0.00000 0.00467 0.00467 2.08938 R11 2.71652 0.00536 0.00000 0.02295 0.02295 2.73947 R12 2.03908 0.00043 0.00000 0.00177 0.00177 2.04084 R13 2.53631 0.00065 0.00000 0.00260 0.00259 2.53890 R14 2.04180 -0.00035 0.00000 -0.00088 -0.00088 2.04092 R15 2.04307 -0.00021 0.00000 -0.00044 -0.00044 2.04263 R16 2.04371 0.00043 0.00000 0.00027 0.00027 2.04399 R17 2.04368 0.00035 0.00000 0.00008 0.00008 2.04376 R18 2.04682 0.00030 0.00000 0.00129 0.00129 2.04811 R19 3.20444 0.00083 0.00000 -0.00270 -0.00271 3.20173 R20 2.73715 0.00701 0.00000 0.01602 0.01602 2.75317 A1 1.98955 -0.00001 0.00000 -0.00473 -0.00472 1.98483 A2 1.93356 -0.00074 0.00000 0.00311 0.00310 1.93666 A3 1.81431 -0.00011 0.00000 -0.00795 -0.00795 1.80636 A4 1.97380 0.00031 0.00000 0.00279 0.00278 1.97658 A5 1.91938 -0.00035 0.00000 0.00323 0.00319 1.92258 A6 1.81834 0.00096 0.00000 0.00344 0.00345 1.82179 A7 1.96303 0.00046 0.00000 0.00135 0.00132 1.96435 A8 2.13611 0.00036 0.00000 0.00090 0.00089 2.13700 A9 2.18405 -0.00082 0.00000 -0.00223 -0.00223 2.18181 A10 1.95478 -0.00027 0.00000 0.00066 0.00064 1.95542 A11 2.19609 -0.00043 0.00000 -0.00172 -0.00175 2.19435 A12 2.13217 0.00070 0.00000 0.00127 0.00124 2.13342 A13 1.89229 0.00004 0.00000 0.00459 0.00461 1.89690 A14 1.99912 -0.00011 0.00000 0.00067 0.00065 1.99977 A15 1.84834 -0.00026 0.00000 -0.00332 -0.00336 1.84498 A16 2.00272 -0.00020 0.00000 0.00315 0.00310 2.00582 A17 1.90692 0.00012 0.00000 -0.00377 -0.00374 1.90318 A18 1.80477 0.00044 0.00000 -0.00268 -0.00268 1.80209 A19 2.07159 0.00059 0.00000 0.00437 0.00426 2.07585 A20 2.00992 0.00007 0.00000 -0.00022 -0.00026 2.00966 A21 2.20168 -0.00066 0.00000 -0.00414 -0.00424 2.19744 A22 2.15647 0.00020 0.00000 0.00092 0.00091 2.15737 A23 2.15249 0.00018 0.00000 0.00064 0.00063 2.15312 A24 1.97421 -0.00038 0.00000 -0.00150 -0.00152 1.97269 A25 2.15442 0.00044 0.00000 0.00159 0.00153 2.15595 A26 2.15154 0.00045 0.00000 0.00166 0.00160 2.15314 A27 1.97708 -0.00088 0.00000 -0.00293 -0.00299 1.97409 A28 2.02360 0.00006 0.00000 0.00123 0.00123 2.02483 A29 2.06390 0.00080 0.00000 0.00449 0.00447 2.06838 A30 2.19537 -0.00087 0.00000 -0.00592 -0.00593 2.18944 A31 1.69346 -0.00098 0.00000 -0.00678 -0.00683 1.68663 A32 1.86069 0.00007 0.00001 0.00265 0.00258 1.86327 A33 1.97161 -0.00079 -0.00001 -0.01675 -0.01673 1.95488 A34 2.03766 0.00069 0.00000 0.00667 0.00666 2.04432 D1 -3.06810 0.00035 0.00000 0.00588 0.00591 -3.06219 D2 0.07175 0.00030 0.00000 0.01393 0.01396 0.08571 D3 -0.81821 0.00011 0.00000 0.00847 0.00847 -0.80974 D4 2.32164 0.00006 0.00000 0.01652 0.01653 2.33817 D5 1.12551 0.00085 0.00000 0.00970 0.00969 1.13520 D6 -2.01782 0.00081 0.00000 0.01775 0.01774 -2.00008 D7 0.90307 -0.00005 0.00000 -0.01003 -0.01001 0.89306 D8 -2.26378 -0.00026 0.00000 -0.01806 -0.01806 -2.28184 D9 -3.12180 -0.00045 0.00000 -0.01150 -0.01148 -3.13328 D10 -0.00546 -0.00065 0.00000 -0.01953 -0.01953 -0.02499 D11 -1.03806 -0.00011 0.00000 -0.00394 -0.00392 -1.04199 D12 2.07827 -0.00031 0.00000 -0.01197 -0.01197 2.06630 D13 -1.00672 -0.00040 0.00000 -0.01087 -0.01083 -1.01754 D14 -3.04094 0.00083 0.00001 0.00917 0.00921 -3.03173 D15 3.13988 -0.00013 0.00000 -0.00227 -0.00224 3.13764 D16 1.10566 0.00109 0.00001 0.01777 0.01779 1.12345 D17 1.01960 -0.00087 0.00000 -0.00926 -0.00924 1.01036 D18 -1.01462 0.00035 0.00001 0.01078 0.01079 -1.00383 D19 -0.08215 0.00011 0.00000 -0.00158 -0.00159 -0.08373 D20 3.04170 0.00028 0.00000 0.01267 0.01266 3.05435 D21 3.06124 0.00015 0.00000 -0.00990 -0.00989 3.05135 D22 -0.09810 0.00033 0.00000 0.00436 0.00435 -0.09374 D23 -0.00603 -0.00022 -0.00003 -0.00372 -0.00374 -0.00977 D24 3.12800 0.00038 0.00003 0.00613 0.00617 3.13417 D25 3.13360 -0.00027 -0.00002 0.00537 0.00534 3.13894 D26 -0.01556 0.00033 0.00003 0.01523 0.01525 -0.00031 D27 0.93060 0.00034 0.00000 -0.00108 -0.00107 0.92953 D28 -3.09105 0.00000 0.00000 0.00774 0.00776 -3.08329 D29 -1.11409 0.00031 0.00000 0.00278 0.00277 -1.11132 D30 -2.19399 0.00018 0.00000 -0.01470 -0.01470 -2.20870 D31 0.06754 -0.00016 0.00000 -0.00588 -0.00588 0.06166 D32 2.04450 0.00015 0.00000 -0.01084 -0.01086 2.03364 D33 0.02488 -0.00060 -0.00004 -0.03971 -0.03974 -0.01486 D34 -3.13676 0.00011 0.00003 -0.01825 -0.01822 3.12821 D35 -3.13615 -0.00041 -0.00004 -0.02410 -0.02414 3.12289 D36 -0.01461 0.00030 0.00003 -0.00265 -0.00262 -0.01722 D37 2.23275 0.00015 0.00000 0.02311 0.02316 2.25591 D38 -0.90832 -0.00030 0.00000 0.00073 0.00072 -0.90759 D39 -0.02678 0.00044 0.00000 0.01565 0.01566 -0.01112 D40 3.11533 -0.00001 0.00000 -0.00673 -0.00678 3.10856 D41 -2.04370 -0.00007 0.00000 0.01966 0.01968 -2.02401 D42 1.09842 -0.00052 0.00000 -0.00272 -0.00276 1.09567 D43 1.12349 -0.00037 0.00000 -0.00916 -0.00918 1.11431 D44 -0.91135 -0.00034 0.00000 -0.01090 -0.01095 -0.92230 D45 -3.05154 -0.00041 0.00000 -0.01116 -0.01119 -3.06274 D46 -0.00796 -0.00011 0.00000 0.00416 0.00415 -0.00381 D47 -3.12213 0.00008 0.00000 0.01269 0.01265 -3.10948 D48 3.13420 -0.00060 0.00000 -0.02015 -0.02010 3.11410 D49 0.02003 -0.00041 0.00000 -0.01162 -0.01160 0.00843 D50 -0.08476 0.00066 0.00000 0.01302 0.01299 -0.07177 D51 1.85972 0.00001 0.00001 0.00759 0.00768 1.86740 Item Value Threshold Converged? Maximum Force 0.009906 0.000450 NO RMS Force 0.001499 0.000300 NO Maximum Displacement 0.033013 0.001800 NO RMS Displacement 0.010746 0.001200 NO Predicted change in Energy=-3.675021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.949601 1.712211 2.843554 2 6 0 -2.478630 1.578982 3.140675 3 6 0 -1.759840 2.875095 3.050483 4 6 0 -2.671003 4.004485 2.562962 5 6 0 -3.897764 4.046368 3.436985 6 1 0 -4.517946 0.774702 2.982568 7 1 0 -2.163941 4.977235 2.424713 8 1 0 -4.196846 4.988071 3.872964 9 6 0 -1.911408 0.407146 3.441653 10 1 0 -2.457115 -0.522803 3.503417 11 6 0 -0.477722 3.076282 3.351825 12 1 0 0.180191 2.297760 3.713735 13 6 0 -4.540116 2.874534 3.575771 14 1 0 -5.452172 2.720763 4.140713 15 1 0 0.011171 4.036646 3.260431 16 1 0 -0.857038 0.293353 3.650758 17 16 0 -3.987147 2.231262 1.034675 18 8 0 -3.062302 3.639265 1.215735 19 8 0 -5.376385 2.528399 0.711678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506582 0.000000 3 C 2.488006 1.484824 0.000000 4 C 2.639709 2.500765 1.530823 0.000000 5 C 2.408970 2.861771 2.468195 1.506856 0.000000 6 H 1.105108 2.197880 3.467479 3.744165 3.360792 7 H 3.744915 3.487083 2.230219 1.105652 2.212995 8 H 3.442683 3.887209 3.328684 2.238692 1.079968 9 C 2.493020 1.336237 2.503350 3.780203 4.146031 10 H 2.767350 2.132967 3.498150 4.628882 4.791368 11 C 3.764701 2.508011 1.332332 2.508854 3.555982 12 H 4.260900 2.813249 2.130009 3.516603 4.445665 13 C 1.495274 2.473356 2.829464 2.407521 1.343530 14 H 2.226548 3.338516 3.853016 3.445597 2.160705 15 H 4.611344 3.500508 2.128323 2.771561 3.912932 16 H 3.496954 2.131335 2.800138 4.271566 4.834960 17 S 1.882250 2.671391 3.072279 2.685557 3.012258 18 O 2.674066 2.879381 2.376271 1.449663 2.407838 19 O 2.691983 3.898514 4.320835 3.595160 3.452224 6 7 8 9 10 6 H 0.000000 7 H 4.849105 0.000000 8 H 4.318377 2.496047 0.000000 9 C 2.672058 4.688673 5.137521 0.000000 10 H 2.490347 5.612483 5.790765 1.080007 0.000000 11 C 4.664443 2.704902 4.214072 3.031140 4.110279 12 H 4.992675 3.786307 5.140192 2.832533 3.867195 13 C 2.182126 3.375277 2.161758 3.607783 3.985728 14 H 2.449740 4.341518 2.605421 4.287017 4.460631 15 H 5.588415 2.512816 4.357500 4.111256 5.190381 16 H 3.752389 5.014971 5.765767 1.080912 1.802239 17 S 2.489498 3.577241 3.962304 3.664647 4.002569 18 O 3.666922 2.014657 3.188625 4.089727 4.787750 19 O 2.994881 4.387605 4.175527 4.894747 5.062192 11 12 13 14 15 11 C 0.000000 12 H 1.081631 0.000000 13 C 4.073561 4.757416 0.000000 14 H 5.049147 5.664341 1.083812 0.000000 15 H 1.081512 1.804931 4.707883 5.688107 0.000000 16 H 2.824524 2.257756 4.498131 5.219926 3.862433 17 S 4.289441 4.954643 2.678944 3.468916 4.919344 18 O 3.399983 4.307366 2.887649 3.887238 3.712806 19 O 5.591731 6.319896 3.003695 3.435262 6.147903 16 17 18 19 16 H 0.000000 17 S 4.516300 0.000000 18 O 4.689100 1.694283 0.000000 19 O 5.835934 1.456915 2.615928 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 -0.331078 0.975019 -0.690371 2 6 0 1.077756 0.939970 -0.157692 3 6 0 1.523196 -0.434584 0.184192 4 6 0 0.398549 -1.460176 0.020642 5 6 0 -0.173984 -1.331554 -1.367262 6 1 0 -0.654854 1.977059 -1.025555 7 1 0 0.668048 -2.489863 0.319940 8 1 0 -0.275708 -2.218594 -1.974834 9 6 0 1.817121 2.043599 -0.013227 10 1 0 1.470694 3.033324 -0.271779 11 6 0 2.746207 -0.778902 0.585189 12 1 0 3.560327 -0.074781 0.691714 13 6 0 -0.539948 -0.088130 -1.720872 14 1 0 -0.994717 0.188696 -2.664908 15 1 0 3.026381 -1.792848 0.836351 16 1 0 2.826480 2.036531 0.373444 17 16 0 -1.369337 0.414866 0.776297 18 8 0 -0.615765 -1.087889 0.987125 19 8 0 -2.737255 0.276784 0.294286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6615925 0.9778265 0.8639176 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 351.1268001344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005930 0.000030 0.000205 Ang= 0.68 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) = -0.340424067747E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9990 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 -0.001220207 0.000433243 0.000230215 2 6 -0.000476085 -0.000323787 -0.000087626 3 6 -0.000837183 0.000563723 0.000183496 4 6 -0.000320842 -0.001778640 -0.001727689 5 6 -0.000025912 -0.000627935 0.000528640 6 1 0.000294179 0.000090040 0.000040775 7 1 0.000611208 0.000848651 -0.000105891 8 1 -0.000357679 -0.000108979 -0.000022130 9 6 0.000060378 0.000511705 -0.000575303 10 1 0.000166798 0.000082783 0.000182968 11 6 0.000698415 -0.000012922 0.000465866 12 1 0.000213444 0.000017059 -0.000317169 13 6 0.000676739 -0.000201069 -0.000563579 14 1 0.000016443 0.000294508 -0.000184854 15 1 0.000077868 -0.000029797 0.000236490 16 1 -0.000153840 -0.000114113 0.000078250 17 16 -0.000131843 -0.000656634 0.000150536 18 8 -0.000077017 0.000939485 0.000874718 19 8 0.000785136 0.000072677 0.000612288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001778640 RMS 0.000547226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001040187 RMS 0.000302238 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 10 13 12 14 16 15 17 18 DE= -3.49D-04 DEPred=-3.68D-04 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 3.9856D-01 3.1697D-01 Trust test= 9.49D-01 RLast= 1.06D-01 DXMaxT set to 3.17D-01 ITU= 1 0 -1 0 0 -1 0 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00255 0.01456 0.01549 0.01719 Eigenvalues --- 0.01959 0.02153 0.02463 0.02713 0.03425 Eigenvalues --- 0.04173 0.04505 0.04775 0.06180 0.06505 Eigenvalues --- 0.07272 0.07966 0.10090 0.11595 0.12692 Eigenvalues --- 0.13331 0.14891 0.15942 0.15999 0.16000 Eigenvalues --- 0.16036 0.16062 0.17952 0.18981 0.20864 Eigenvalues --- 0.24924 0.24995 0.25486 0.33508 0.33816 Eigenvalues --- 0.33953 0.34547 0.36905 0.37143 0.37227 Eigenvalues --- 0.37230 0.37323 0.38745 0.39741 0.41736 Eigenvalues --- 0.43587 0.44882 0.46331 0.52051 0.68904 Eigenvalues --- 0.74706 RFO step: Lambda=-1.27976848D-04 EMin= 2.37188602D-03 Quartic linear search produced a step of -0.03215. Iteration 1 RMS(Cart)= 0.02038346 RMS(Int)= 0.00078502 Iteration 2 RMS(Cart)= 0.00082147 RMS(Int)= 0.00000732 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000725 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84703 -0.00016 -0.00004 0.00108 0.00104 2.84807 R2 2.08835 -0.00022 -0.00006 0.00083 0.00077 2.08912 R3 2.82566 -0.00087 -0.00012 0.00074 0.00062 2.82628 R4 3.55694 -0.00075 -0.00081 -0.00300 -0.00381 3.55313 R5 2.80591 0.00020 0.00001 -0.00044 -0.00042 2.80549 R6 2.52512 -0.00046 -0.00005 -0.00032 -0.00038 2.52475 R7 2.89284 -0.00029 0.00008 -0.00115 -0.00108 2.89176 R8 2.51774 0.00104 -0.00037 0.00351 0.00314 2.52089 R9 2.84754 0.00033 0.00016 0.00021 0.00037 2.84791 R10 2.08938 0.00104 -0.00015 0.00375 0.00360 2.09298 R11 2.73947 -0.00102 -0.00074 -0.00091 -0.00165 2.73781 R12 2.04084 0.00000 -0.00006 0.00061 0.00055 2.04139 R13 2.53890 -0.00065 -0.00008 -0.00030 -0.00038 2.53852 R14 2.04092 -0.00015 0.00003 -0.00062 -0.00060 2.04032 R15 2.04263 -0.00012 0.00001 -0.00035 -0.00034 2.04229 R16 2.04399 0.00001 -0.00001 -0.00005 -0.00006 2.04393 R17 2.04376 -0.00001 0.00000 -0.00013 -0.00013 2.04363 R18 2.04811 -0.00015 -0.00004 -0.00014 -0.00018 2.04793 R19 3.20173 0.00023 0.00009 0.00391 0.00400 3.20573 R20 2.75317 -0.00087 -0.00052 0.00367 0.00315 2.75632 A1 1.98483 0.00004 0.00015 -0.00280 -0.00264 1.98218 A2 1.93666 -0.00003 -0.00010 -0.00051 -0.00061 1.93604 A3 1.80636 -0.00024 0.00026 -0.00309 -0.00284 1.80352 A4 1.97658 0.00011 -0.00009 0.00116 0.00106 1.97764 A5 1.92258 0.00013 -0.00010 0.00273 0.00262 1.92520 A6 1.82179 -0.00004 -0.00011 0.00274 0.00263 1.82442 A7 1.96435 0.00020 -0.00004 0.00085 0.00081 1.96516 A8 2.13700 0.00022 -0.00003 0.00106 0.00103 2.13803 A9 2.18181 -0.00042 0.00007 -0.00193 -0.00186 2.17996 A10 1.95542 -0.00023 -0.00002 -0.00049 -0.00052 1.95490 A11 2.19435 -0.00015 0.00006 -0.00123 -0.00118 2.19317 A12 2.13342 0.00038 -0.00004 0.00174 0.00170 2.13511 A13 1.89690 -0.00025 -0.00015 -0.00212 -0.00226 1.89464 A14 1.99977 -0.00005 -0.00002 -0.00067 -0.00069 1.99908 A15 1.84498 0.00038 0.00011 0.00325 0.00335 1.84833 A16 2.00582 0.00019 -0.00010 0.00133 0.00123 2.00705 A17 1.90318 -0.00016 0.00012 -0.00045 -0.00033 1.90285 A18 1.80209 -0.00007 0.00009 -0.00101 -0.00092 1.80117 A19 2.07585 0.00025 -0.00014 0.00221 0.00206 2.07791 A20 2.00966 0.00015 0.00001 0.00008 0.00008 2.00974 A21 2.19744 -0.00040 0.00014 -0.00248 -0.00236 2.19509 A22 2.15737 0.00010 -0.00003 0.00083 0.00077 2.15814 A23 2.15312 0.00010 -0.00002 0.00040 0.00035 2.15347 A24 1.97269 -0.00020 0.00005 -0.00126 -0.00124 1.97145 A25 2.15595 0.00011 -0.00005 0.00068 0.00063 2.15658 A26 2.15314 0.00011 -0.00005 0.00066 0.00060 2.15374 A27 1.97409 -0.00021 0.00010 -0.00135 -0.00126 1.97284 A28 2.02483 0.00018 -0.00004 0.00028 0.00024 2.02507 A29 2.06838 0.00015 -0.00014 0.00196 0.00181 2.07019 A30 2.18944 -0.00033 0.00019 -0.00234 -0.00215 2.18729 A31 1.68663 0.00024 0.00022 -0.00019 0.00002 1.68666 A32 1.86327 -0.00067 -0.00008 -0.00127 -0.00137 1.86190 A33 1.95488 -0.00022 0.00054 -0.01289 -0.01235 1.94253 A34 2.04432 -0.00020 -0.00021 0.00001 -0.00021 2.04410 D1 -3.06219 0.00002 -0.00019 0.00490 0.00471 -3.05748 D2 0.08571 -0.00004 -0.00045 0.00778 0.00733 0.09304 D3 -0.80974 0.00018 -0.00027 0.00367 0.00340 -0.80634 D4 2.33817 0.00012 -0.00053 0.00655 0.00602 2.34418 D5 1.13520 -0.00001 -0.00031 0.00504 0.00473 1.13993 D6 -2.00008 -0.00006 -0.00057 0.00792 0.00735 -1.99273 D7 0.89306 -0.00018 0.00032 -0.00296 -0.00264 0.89042 D8 -2.28184 -0.00022 0.00058 -0.00609 -0.00551 -2.28735 D9 -3.13328 -0.00007 0.00037 -0.00629 -0.00592 -3.13920 D10 -0.02499 -0.00010 0.00063 -0.00942 -0.00879 -0.03378 D11 -1.04199 0.00013 0.00013 -0.00058 -0.00045 -1.04244 D12 2.06630 0.00009 0.00038 -0.00371 -0.00332 2.06298 D13 -1.01754 -0.00007 0.00035 -0.00487 -0.00452 -1.02207 D14 -3.03173 0.00025 -0.00030 0.00945 0.00916 -3.02257 D15 3.13764 -0.00005 0.00007 -0.00116 -0.00108 3.13656 D16 1.12345 0.00028 -0.00057 0.01316 0.01260 1.13605 D17 1.01036 -0.00022 0.00030 -0.00561 -0.00531 1.00505 D18 -1.00383 0.00010 -0.00035 0.00872 0.00837 -0.99546 D19 -0.08373 -0.00026 0.00005 -0.00465 -0.00460 -0.08833 D20 3.05435 -0.00019 -0.00041 0.00016 -0.00025 3.05411 D21 3.05135 -0.00020 0.00032 -0.00761 -0.00728 3.04407 D22 -0.09374 -0.00013 -0.00014 -0.00279 -0.00293 -0.09667 D23 -0.00977 -0.00010 0.00012 -0.02218 -0.02206 -0.03183 D24 3.13417 0.00010 -0.00020 -0.00556 -0.00576 3.12840 D25 3.13894 -0.00017 -0.00017 -0.01895 -0.01912 3.11982 D26 -0.00031 0.00004 -0.00049 -0.00233 -0.00282 -0.00313 D27 0.92953 -0.00004 0.00003 0.00469 0.00472 0.93425 D28 -3.08329 -0.00005 -0.00025 0.00410 0.00385 -3.07944 D29 -1.11132 0.00007 -0.00009 0.00455 0.00446 -1.10686 D30 -2.20870 -0.00010 0.00047 0.00007 0.00054 -2.20816 D31 0.06166 -0.00011 0.00019 -0.00052 -0.00033 0.06133 D32 2.03364 0.00001 0.00035 -0.00007 0.00028 2.03392 D33 -0.01486 0.00026 0.00128 0.07826 0.07954 0.06468 D34 3.12821 0.00013 0.00059 0.08670 0.08729 -3.06768 D35 3.12289 0.00033 0.00078 0.08353 0.08431 -3.07598 D36 -0.01722 0.00020 0.00008 0.09198 0.09206 0.07484 D37 2.25591 -0.00003 -0.00074 0.00514 0.00441 2.26032 D38 -0.90759 -0.00018 -0.00002 -0.00395 -0.00398 -0.91157 D39 -0.01112 0.00011 -0.00050 0.00684 0.00635 -0.00477 D40 3.10856 -0.00004 0.00022 -0.00225 -0.00204 3.10652 D41 -2.02401 0.00019 -0.00063 0.00761 0.00699 -2.01703 D42 1.09567 0.00004 0.00009 -0.00148 -0.00140 1.09427 D43 1.11431 -0.00020 0.00030 -0.00684 -0.00654 1.10777 D44 -0.92230 -0.00003 0.00035 -0.00586 -0.00551 -0.92780 D45 -3.06274 -0.00013 0.00036 -0.00663 -0.00626 -3.06900 D46 -0.00381 0.00011 -0.00013 0.00269 0.00256 -0.00126 D47 -3.10948 0.00014 -0.00041 0.00597 0.00556 -3.10393 D48 3.11410 -0.00005 0.00065 -0.00707 -0.00641 3.10769 D49 0.00843 -0.00002 0.00037 -0.00379 -0.00341 0.00502 D50 -0.07177 0.00037 -0.00042 0.00784 0.00742 -0.06436 D51 1.86740 -0.00033 -0.00025 0.00272 0.00249 1.86989 Item Value Threshold Converged? Maximum Force 0.001040 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.144363 0.001800 NO RMS Displacement 0.020380 0.001200 NO Predicted change in Energy=-6.619694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.951806 1.711903 2.845513 2 6 0 -2.480027 1.579409 3.141765 3 6 0 -1.761039 2.875131 3.051230 4 6 0 -2.670769 4.002509 2.558192 5 6 0 -3.896341 4.047523 3.434064 6 1 0 -4.518139 0.773589 2.990418 7 1 0 -2.161382 4.975596 2.415696 8 1 0 -4.199266 4.990920 3.864409 9 6 0 -1.910336 0.408223 3.439712 10 1 0 -2.456486 -0.519755 3.519164 11 6 0 -0.477020 3.074746 3.352883 12 1 0 0.198384 2.282608 3.646491 13 6 0 -4.540733 2.877276 3.574830 14 1 0 -5.454853 2.729087 4.137738 15 1 0 -0.006082 4.048131 3.336824 16 1 0 -0.854939 0.294894 3.642887 17 16 0 -3.985737 2.221708 1.036028 18 8 0 -3.064702 3.635234 1.213233 19 8 0 -5.374342 2.531027 0.714220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507135 0.000000 3 C 2.488951 1.484600 0.000000 4 C 2.640167 2.499671 1.530253 0.000000 5 C 2.409271 2.860589 2.465883 1.507051 0.000000 6 H 1.105515 2.196851 3.467244 3.745066 3.361859 7 H 3.747273 3.487521 2.230725 1.107556 2.215508 8 H 3.442577 3.887983 3.329080 2.240416 1.080259 9 C 2.494044 1.336038 2.501769 3.778125 4.145932 10 H 2.769493 2.132950 3.496836 4.628202 4.789619 11 C 3.766816 2.508514 1.333996 2.510938 3.555931 12 H 4.265132 2.814805 2.131844 3.517739 4.463947 13 C 1.495604 2.473563 2.828579 2.407585 1.343329 14 H 2.227927 3.341155 3.853063 3.444951 2.159257 15 H 4.611733 3.500434 2.130110 2.776492 3.891474 16 H 3.497757 2.131199 2.797981 4.268513 4.834868 17 S 1.880235 2.667178 3.072016 2.686518 3.015322 18 O 2.674040 2.878802 2.378135 1.448789 2.407009 19 O 2.690164 3.895589 4.316941 3.588147 3.446998 6 7 8 9 10 6 H 0.000000 7 H 4.851956 0.000000 8 H 4.318729 2.500395 0.000000 9 C 2.671328 4.687487 5.140105 0.000000 10 H 2.490528 5.612809 5.789993 1.079692 0.000000 11 C 4.664477 2.707144 4.217642 3.028578 4.106869 12 H 4.995314 3.786230 5.169311 2.828919 3.862356 13 C 2.183471 3.377551 2.160543 3.610189 3.985851 14 H 2.453110 4.342716 2.601364 4.293862 4.464058 15 H 5.585811 2.520711 4.330126 4.109222 5.186840 16 H 3.751520 5.012162 5.769424 1.080734 1.801087 17 S 2.490007 3.579897 3.964072 3.657009 4.002523 18 O 3.668771 2.014566 3.186511 4.086976 4.790740 19 O 3.000458 4.381102 4.166001 4.892233 5.068419 11 12 13 14 15 11 C 0.000000 12 H 1.081600 0.000000 13 C 4.074557 4.776819 0.000000 14 H 5.051168 5.692079 1.083716 0.000000 15 H 1.081443 1.804098 4.689414 5.663078 0.000000 16 H 2.820372 2.249558 4.500933 5.227751 3.860184 17 S 4.290290 4.932048 2.680169 3.469342 4.946427 18 O 3.404166 4.289297 2.886228 3.884154 3.746369 19 O 5.589449 6.302000 2.999648 3.430187 6.164242 16 17 18 19 16 H 0.000000 17 S 4.506686 0.000000 18 O 4.684458 1.696398 0.000000 19 O 5.831156 1.458582 2.608203 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 -0.333088 0.970567 -0.697759 2 6 0 1.076302 0.937962 -0.164834 3 6 0 1.522777 -0.434367 0.183606 4 6 0 0.397040 -1.459641 0.031271 5 6 0 -0.174846 -1.341060 -1.358005 6 1 0 -0.652772 1.971547 -1.041279 7 1 0 0.667006 -2.488468 0.339998 8 1 0 -0.282885 -2.232369 -1.958718 9 6 0 1.815569 2.041664 -0.022274 10 1 0 1.477252 3.028484 -0.300597 11 6 0 2.748171 -0.774769 0.586199 12 1 0 3.541618 -0.059834 0.756984 13 6 0 -0.542564 -0.100806 -1.720066 14 1 0 -1.001466 0.165979 -2.664881 15 1 0 3.052842 -1.796427 0.767612 16 1 0 2.822885 2.036252 0.369225 17 16 0 -1.366460 0.425476 0.775435 18 8 0 -0.617630 -1.080986 0.993589 19 8 0 -2.734529 0.272227 0.293394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6617621 0.9785720 0.8644503 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 351.1522763797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002993 -0.000395 0.000012 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338474375820E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9990 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 -0.000588358 0.000108864 0.001061648 2 6 0.000064670 -0.000626927 -0.001947904 3 6 0.001562043 0.000600027 -0.000383535 4 6 -0.000531444 -0.000407264 0.000147226 5 6 -0.000607024 -0.000003249 -0.000007607 6 1 0.000170262 0.000369107 -0.000057973 7 1 0.000127643 0.000099379 0.000027319 8 1 -0.000025526 -0.000177726 0.000059032 9 6 -0.000208630 0.000394903 0.000644305 10 1 0.000106884 -0.000136645 -0.000349410 11 6 -0.001369720 -0.000130674 0.000489254 12 1 -0.000382100 0.000252511 0.001339484 13 6 0.000508373 -0.000389415 -0.000771334 14 1 0.000060251 0.000025956 -0.000098037 15 1 0.000440524 -0.000332297 -0.001828842 16 1 0.000002639 -0.000102338 -0.000051331 17 16 -0.001795176 0.000689738 0.000227801 18 8 0.000678756 0.000379839 0.001014280 19 8 0.001785934 -0.000613789 0.000485623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947904 RMS 0.000706663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001937560 RMS 0.000419412 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 10 13 12 14 16 15 17 18 19 DE= 1.95D-04 DEPred=-6.62D-05 R=-2.95D+00 Trust test=-2.95D+00 RLast= 1.79D-01 DXMaxT set to 1.58D-01 ITU= -1 1 0 -1 0 0 -1 0 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00237 0.00804 0.01471 0.01617 0.01787 Eigenvalues --- 0.01855 0.02133 0.02174 0.02696 0.03079 Eigenvalues --- 0.04293 0.04523 0.04719 0.06175 0.06548 Eigenvalues --- 0.07252 0.07953 0.10109 0.11582 0.12441 Eigenvalues --- 0.13118 0.14737 0.15957 0.15999 0.15999 Eigenvalues --- 0.16035 0.16062 0.17960 0.18961 0.20841 Eigenvalues --- 0.24802 0.24991 0.25399 0.33363 0.33792 Eigenvalues --- 0.33961 0.34359 0.36910 0.37140 0.37226 Eigenvalues --- 0.37230 0.37322 0.38741 0.39735 0.41544 Eigenvalues --- 0.43957 0.45040 0.46349 0.52247 0.68844 Eigenvalues --- 0.74353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-7.52865502D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.19880 0.80120 Iteration 1 RMS(Cart)= 0.01856360 RMS(Int)= 0.00067149 Iteration 2 RMS(Cart)= 0.00070325 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84807 -0.00024 -0.00084 0.00104 0.00020 2.84828 R2 2.08912 -0.00041 -0.00062 0.00064 0.00002 2.08915 R3 2.82628 -0.00093 -0.00050 -0.00021 -0.00071 2.82557 R4 3.55313 -0.00061 0.00305 -0.00552 -0.00247 3.55066 R5 2.80549 0.00029 0.00034 -0.00033 0.00001 2.80549 R6 2.52475 -0.00012 0.00030 -0.00064 -0.00034 2.52440 R7 2.89176 -0.00020 0.00086 -0.00145 -0.00058 2.89117 R8 2.52089 -0.00129 -0.00252 0.00060 -0.00192 2.51897 R9 2.84791 0.00033 -0.00030 0.00045 0.00015 2.84807 R10 2.09298 0.00014 -0.00288 0.00388 0.00099 2.09397 R11 2.73781 -0.00124 0.00132 -0.00394 -0.00262 2.73520 R12 2.04139 -0.00012 -0.00044 0.00063 0.00018 2.04158 R13 2.53852 -0.00024 0.00030 -0.00052 -0.00022 2.53831 R14 2.04032 0.00004 0.00048 -0.00056 -0.00008 2.04024 R15 2.04229 0.00000 0.00027 -0.00025 0.00002 2.04231 R16 2.04393 -0.00006 0.00005 -0.00003 0.00002 2.04394 R17 2.04363 -0.00008 0.00010 -0.00011 0.00000 2.04363 R18 2.04793 -0.00011 0.00015 -0.00035 -0.00020 2.04772 R19 3.20573 0.00009 -0.00320 0.00455 0.00135 3.20708 R20 2.75632 -0.00194 -0.00252 0.00097 -0.00156 2.75476 A1 1.98218 0.00000 0.00212 -0.00343 -0.00131 1.98087 A2 1.93604 0.00032 0.00049 -0.00071 -0.00022 1.93582 A3 1.80352 -0.00028 0.00227 -0.00336 -0.00108 1.80244 A4 1.97764 -0.00002 -0.00085 0.00093 0.00008 1.97772 A5 1.92520 0.00017 -0.00210 0.00382 0.00173 1.92693 A6 1.82442 -0.00024 -0.00211 0.00307 0.00096 1.82538 A7 1.96516 0.00003 -0.00065 0.00069 0.00005 1.96521 A8 2.13803 -0.00003 -0.00083 0.00121 0.00038 2.13841 A9 2.17996 0.00000 0.00149 -0.00192 -0.00044 2.17952 A10 1.95490 -0.00013 0.00041 -0.00072 -0.00030 1.95461 A11 2.19317 -0.00001 0.00094 -0.00129 -0.00035 2.19282 A12 2.13511 0.00013 -0.00136 0.00200 0.00064 2.13576 A13 1.89464 0.00011 0.00181 -0.00280 -0.00099 1.89365 A14 1.99908 -0.00009 0.00055 -0.00074 -0.00019 1.99889 A15 1.84833 0.00000 -0.00269 0.00428 0.00160 1.84993 A16 2.00705 0.00010 -0.00099 0.00155 0.00056 2.00761 A17 1.90285 -0.00012 0.00027 0.00019 0.00045 1.90330 A18 1.80117 -0.00002 0.00074 -0.00198 -0.00125 1.79992 A19 2.07791 0.00016 -0.00165 0.00221 0.00056 2.07847 A20 2.00974 -0.00007 -0.00006 0.00000 -0.00006 2.00968 A21 2.19509 -0.00009 0.00189 -0.00248 -0.00058 2.19450 A22 2.15814 0.00005 -0.00062 0.00119 0.00059 2.15873 A23 2.15347 0.00007 -0.00028 0.00063 0.00036 2.15383 A24 1.97145 -0.00012 0.00100 -0.00185 -0.00085 1.97060 A25 2.15658 0.00001 -0.00050 0.00077 0.00027 2.15685 A26 2.15374 0.00000 -0.00048 0.00078 0.00029 2.15403 A27 1.97284 -0.00001 0.00101 -0.00154 -0.00053 1.97230 A28 2.02507 0.00022 -0.00019 0.00021 0.00001 2.02508 A29 2.07019 -0.00011 -0.00145 0.00163 0.00018 2.07037 A30 2.18729 -0.00011 0.00172 -0.00197 -0.00024 2.18705 A31 1.68666 0.00017 -0.00002 0.00063 0.00062 1.68728 A32 1.86190 -0.00018 0.00110 -0.00043 0.00068 1.86258 A33 1.94253 0.00013 0.00990 -0.01507 -0.00517 1.93735 A34 2.04410 -0.00010 0.00017 -0.00103 -0.00085 2.04325 D1 -3.05748 -0.00001 -0.00377 0.00579 0.00201 -3.05547 D2 0.09304 -0.00013 -0.00587 0.00866 0.00278 0.09583 D3 -0.80634 0.00025 -0.00272 0.00355 0.00083 -0.80551 D4 2.34418 0.00012 -0.00482 0.00642 0.00160 2.34578 D5 1.13993 -0.00003 -0.00379 0.00508 0.00129 1.14122 D6 -1.99273 -0.00016 -0.00589 0.00795 0.00206 -1.99067 D7 0.89042 -0.00025 0.00211 -0.00226 -0.00014 0.89027 D8 -2.28735 -0.00019 0.00441 -0.00608 -0.00167 -2.28902 D9 -3.13920 0.00001 0.00474 -0.00681 -0.00207 -3.14127 D10 -0.03378 0.00007 0.00704 -0.01064 -0.00359 -0.03737 D11 -1.04244 0.00006 0.00036 0.00035 0.00071 -1.04173 D12 2.06298 0.00011 0.00266 -0.00347 -0.00081 2.06217 D13 -1.02207 -0.00005 0.00362 -0.00501 -0.00140 -1.02346 D14 -3.02257 -0.00021 -0.00734 0.01109 0.00375 -3.01882 D15 3.13656 0.00003 0.00087 -0.00095 -0.00009 3.13646 D16 1.13605 -0.00013 -0.01009 0.01515 0.00506 1.14111 D17 1.00505 0.00010 0.00425 -0.00596 -0.00171 1.00334 D18 -0.99546 -0.00006 -0.00670 0.01015 0.00345 -0.99201 D19 -0.08833 -0.00014 0.00369 -0.00555 -0.00187 -0.09020 D20 3.05411 -0.00025 0.00020 -0.00158 -0.00138 3.05273 D21 3.04407 -0.00001 0.00584 -0.00849 -0.00265 3.04142 D22 -0.09667 -0.00013 0.00235 -0.00452 -0.00217 -0.09884 D23 -0.03183 0.00039 0.01768 -0.00715 0.01052 -0.02131 D24 3.12840 0.00001 0.00462 -0.00454 0.00007 3.12848 D25 3.11982 0.00025 0.01532 -0.00394 0.01139 3.13121 D26 -0.00313 -0.00013 0.00226 -0.00132 0.00094 -0.00219 D27 0.93425 -0.00025 -0.00378 0.00573 0.00195 0.93620 D28 -3.07944 -0.00009 -0.00308 0.00478 0.00169 -3.07775 D29 -1.10686 -0.00016 -0.00358 0.00465 0.00107 -1.10578 D30 -2.20816 -0.00014 -0.00043 0.00191 0.00148 -2.20668 D31 0.06133 0.00002 0.00026 0.00096 0.00122 0.06256 D32 2.03392 -0.00005 -0.00023 0.00083 0.00060 2.03452 D33 0.06468 -0.00114 -0.06373 -0.01104 -0.07476 -0.01008 D34 -3.06768 -0.00157 -0.06994 -0.01227 -0.08221 3.13329 D35 -3.07598 -0.00127 -0.06755 -0.00668 -0.07423 3.13297 D36 0.07484 -0.00169 -0.07376 -0.00791 -0.08167 -0.00684 D37 2.26032 0.00006 -0.00353 0.00466 0.00112 2.26145 D38 -0.91157 0.00013 0.00318 -0.00458 -0.00139 -0.91296 D39 -0.00477 0.00000 -0.00509 0.00689 0.00180 -0.00297 D40 3.10652 0.00008 0.00163 -0.00235 -0.00071 3.10581 D41 -2.01703 0.00005 -0.00560 0.00833 0.00273 -2.01430 D42 1.09427 0.00013 0.00112 -0.00091 0.00021 1.09448 D43 1.10777 0.00017 0.00524 -0.00699 -0.00175 1.10602 D44 -0.92780 0.00010 0.00441 -0.00608 -0.00167 -0.92948 D45 -3.06900 0.00006 0.00502 -0.00687 -0.00186 -3.07085 D46 -0.00126 0.00005 -0.00205 0.00245 0.00040 -0.00086 D47 -3.10393 -0.00001 -0.00445 0.00647 0.00203 -3.10190 D48 3.10769 0.00014 0.00513 -0.00741 -0.00229 3.10541 D49 0.00502 0.00008 0.00273 -0.00339 -0.00066 0.00436 D50 -0.06436 -0.00001 -0.00594 0.00818 0.00224 -0.06212 D51 1.86989 -0.00010 -0.00199 0.00388 0.00187 1.87176 Item Value Threshold Converged? Maximum Force 0.001938 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.125898 0.001800 NO RMS Displacement 0.018559 0.001200 NO Predicted change in Energy=-2.306270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.952169 1.711696 2.845525 2 6 0 -2.480118 1.579379 3.141055 3 6 0 -1.761804 2.875650 3.053004 4 6 0 -2.671737 4.002534 2.560172 5 6 0 -3.896706 4.046126 3.437099 6 1 0 -4.517073 0.772594 2.990998 7 1 0 -2.162260 4.976188 2.417778 8 1 0 -4.201208 4.989088 3.867531 9 6 0 -1.909161 0.408143 3.435547 10 1 0 -2.452244 -0.522492 3.503538 11 6 0 -0.479105 3.074985 3.355969 12 1 0 0.179438 2.294828 3.713113 13 6 0 -4.540812 2.875689 3.576501 14 1 0 -5.455364 2.727142 4.138403 15 1 0 0.010558 4.035494 3.271296 16 1 0 -0.853634 0.295008 3.638203 17 16 0 -3.984972 2.222565 1.037678 18 8 0 -3.065712 3.637967 1.215980 19 8 0 -5.371530 2.537175 0.715906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507243 0.000000 3 C 2.489083 1.484603 0.000000 4 C 2.639861 2.499164 1.529944 0.000000 5 C 2.408858 2.859931 2.464822 1.507133 0.000000 6 H 1.105528 2.196043 3.466728 3.744781 3.361528 7 H 3.747486 3.487474 2.230726 1.108083 2.216379 8 H 3.442065 3.887934 3.328778 2.240927 1.080357 9 C 2.494246 1.335856 2.501329 3.777228 4.145510 10 H 2.770262 2.133080 3.496721 4.627523 4.791988 11 C 3.765805 2.507405 1.332981 2.510234 3.553828 12 H 4.261799 2.812891 2.131084 3.517774 4.445017 13 C 1.495227 2.473154 2.827885 2.407518 1.343215 14 H 2.227612 3.341280 3.852601 3.444708 2.158926 15 H 4.613515 3.500418 2.129355 2.775156 3.910795 16 H 3.498038 2.131247 2.797668 4.267716 4.834420 17 S 1.878929 2.665046 3.070917 2.685304 3.015026 18 O 2.674274 2.878649 2.378226 1.447403 2.406348 19 O 2.689104 3.893454 4.313550 3.582942 3.443389 6 7 8 9 10 6 H 0.000000 7 H 4.852209 0.000000 8 H 4.318206 2.501851 0.000000 9 C 2.670516 4.686892 5.140539 0.000000 10 H 2.490675 5.612348 5.793865 1.079650 0.000000 11 C 4.662553 2.706989 4.216578 3.027118 4.105716 12 H 4.989575 3.788290 5.145186 2.828227 3.860954 13 C 2.183206 3.378202 2.160204 3.610296 3.989370 14 H 2.452995 4.343190 2.600515 4.295034 4.470112 15 H 5.587891 2.516851 4.359335 4.107307 5.185997 16 H 3.750700 5.011526 5.770028 1.080744 1.800555 17 S 2.490182 3.579021 3.963391 3.653888 3.995630 18 O 3.669809 2.012804 3.185215 4.086056 4.787346 19 O 3.003313 4.375450 4.161042 4.890524 5.065045 11 12 13 14 15 11 C 0.000000 12 H 1.081608 0.000000 13 C 4.072569 4.757817 0.000000 14 H 5.049392 5.667342 1.083608 0.000000 15 H 1.081441 1.803785 4.706725 5.686823 0.000000 16 H 2.819255 2.252138 4.501000 5.228900 3.856511 17 S 4.288613 4.950302 2.679767 3.468594 4.923415 18 O 3.403974 4.309373 2.886009 3.883374 3.720993 19 O 5.585248 6.313099 2.997948 3.428790 6.143439 16 17 18 19 16 H 0.000000 17 S 4.503719 0.000000 18 O 4.683570 1.697113 0.000000 19 O 5.829109 1.457758 2.603576 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 -0.332590 0.971883 -0.697168 2 6 0 1.076653 0.937087 -0.163683 3 6 0 1.521883 -0.436245 0.182402 4 6 0 0.394620 -1.459387 0.030130 5 6 0 -0.176083 -1.338821 -1.359550 6 1 0 -0.649291 1.973901 -1.040463 7 1 0 0.663213 -2.489130 0.338892 8 1 0 -0.286740 -2.229444 -1.960979 9 6 0 1.816777 2.039559 -0.017792 10 1 0 1.476588 3.028843 -0.284684 11 6 0 2.746443 -0.777902 0.583103 12 1 0 3.559424 -0.072560 0.690023 13 6 0 -0.542515 -0.097966 -1.720428 14 1 0 -1.002020 0.169726 -2.664569 15 1 0 3.030134 -1.790951 0.833637 16 1 0 2.823953 2.032524 0.374067 17 16 0 -1.364830 0.427362 0.775364 18 8 0 -0.619236 -1.081780 0.991632 19 8 0 -2.731902 0.270536 0.294139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6624164 0.9795430 0.8652301 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 351.2257896014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000438 -0.000045 0.000481 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340660700348E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9990 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 -0.000292837 -0.000284824 0.001183536 2 6 -0.000372693 -0.000231868 -0.000194190 3 6 0.000518068 0.000315649 -0.000328059 4 6 0.000213005 -0.000176026 -0.000742237 5 6 -0.000553173 0.000160054 -0.000020975 6 1 0.000067647 0.000372085 -0.000136888 7 1 0.000024137 0.000018526 0.000227356 8 1 0.000102972 -0.000195416 0.000072242 9 6 0.000004987 0.000044829 -0.000030713 10 1 0.000006277 -0.000089367 -0.000094164 11 6 -0.000046211 0.000063743 0.000337853 12 1 0.000042929 -0.000009031 -0.000122890 13 6 0.000319842 -0.000310621 -0.000731433 14 1 0.000022716 -0.000008813 -0.000015513 15 1 -0.000014185 0.000006982 0.000042955 16 1 -0.000001984 -0.000033961 0.000104307 17 16 -0.001271160 0.000864016 0.000067146 18 8 0.000341059 0.000127662 0.000201637 19 8 0.000888604 -0.000633622 0.000180029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271160 RMS 0.000378618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001021687 RMS 0.000180420 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 10 13 12 14 16 15 17 18 19 20 DE= -2.19D-04 DEPred=-2.31D-04 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 2.6654D-01 4.7441D-01 Trust test= 9.48D-01 RLast= 1.58D-01 DXMaxT set to 2.67D-01 ITU= 1 -1 1 0 -1 0 0 -1 0 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00243 0.01381 0.01536 0.01645 0.01827 Eigenvalues --- 0.01926 0.02159 0.02263 0.02738 0.03780 Eigenvalues --- 0.04310 0.04482 0.04648 0.06147 0.06707 Eigenvalues --- 0.07252 0.07978 0.10238 0.11599 0.12251 Eigenvalues --- 0.13594 0.14775 0.15955 0.15998 0.16001 Eigenvalues --- 0.16034 0.16058 0.17812 0.18879 0.20803 Eigenvalues --- 0.24675 0.24992 0.25283 0.33446 0.33798 Eigenvalues --- 0.33929 0.34398 0.36967 0.37140 0.37229 Eigenvalues --- 0.37230 0.37324 0.38724 0.40073 0.41531 Eigenvalues --- 0.44399 0.45277 0.46366 0.52132 0.68616 Eigenvalues --- 0.74188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-7.82704621D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64091 0.06939 0.28971 Iteration 1 RMS(Cart)= 0.00529822 RMS(Int)= 0.00004926 Iteration 2 RMS(Cart)= 0.00005150 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84828 -0.00007 -0.00038 -0.00019 -0.00057 2.84771 R2 2.08915 -0.00037 -0.00023 -0.00074 -0.00097 2.08818 R3 2.82557 -0.00068 0.00007 -0.00165 -0.00157 2.82400 R4 3.55066 -0.00010 0.00199 -0.00029 0.00170 3.55236 R5 2.80549 0.00047 0.00012 0.00075 0.00087 2.80636 R6 2.52440 0.00007 0.00023 -0.00033 -0.00010 2.52430 R7 2.89117 0.00007 0.00052 -0.00031 0.00021 2.89138 R8 2.51897 0.00005 -0.00022 0.00020 -0.00002 2.51895 R9 2.84807 0.00029 -0.00016 0.00073 0.00057 2.84864 R10 2.09397 0.00000 -0.00140 0.00157 0.00017 2.09415 R11 2.73520 -0.00030 0.00142 -0.00184 -0.00042 2.73477 R12 2.04158 -0.00017 -0.00023 -0.00018 -0.00040 2.04118 R13 2.53831 -0.00003 0.00019 -0.00037 -0.00019 2.53812 R14 2.04024 0.00007 0.00020 -0.00007 0.00013 2.04037 R15 2.04231 0.00002 0.00009 -0.00012 -0.00003 2.04228 R16 2.04394 -0.00001 0.00001 -0.00003 -0.00002 2.04392 R17 2.04363 0.00000 0.00004 -0.00006 -0.00002 2.04360 R18 2.04772 -0.00003 0.00013 -0.00010 0.00002 2.04775 R19 3.20708 0.00017 -0.00164 0.00045 -0.00120 3.20588 R20 2.75476 -0.00102 -0.00035 -0.00184 -0.00219 2.75257 A1 1.98087 0.00000 0.00124 0.00015 0.00138 1.98225 A2 1.93582 0.00019 0.00026 0.00086 0.00112 1.93694 A3 1.80244 0.00000 0.00121 -0.00159 -0.00038 1.80206 A4 1.97772 0.00004 -0.00034 0.00120 0.00087 1.97859 A5 1.92693 0.00004 -0.00138 0.00049 -0.00089 1.92604 A6 1.82538 -0.00030 -0.00111 -0.00152 -0.00262 1.82276 A7 1.96521 0.00007 -0.00025 0.00076 0.00051 1.96572 A8 2.13841 -0.00009 -0.00044 0.00029 -0.00015 2.13827 A9 2.17952 0.00002 0.00069 -0.00104 -0.00035 2.17917 A10 1.95461 -0.00016 0.00026 -0.00047 -0.00021 1.95440 A11 2.19282 0.00010 0.00047 -0.00036 0.00011 2.19293 A12 2.13576 0.00006 -0.00072 0.00082 0.00010 2.13586 A13 1.89365 0.00000 0.00101 -0.00065 0.00036 1.89401 A14 1.99889 -0.00009 0.00027 -0.00087 -0.00060 1.99829 A15 1.84993 0.00020 -0.00154 0.00157 0.00002 1.84995 A16 2.00761 0.00004 -0.00056 -0.00015 -0.00070 2.00691 A17 1.90330 -0.00024 -0.00007 -0.00080 -0.00086 1.90244 A18 1.79992 0.00009 0.00071 0.00115 0.00186 1.80179 A19 2.07847 0.00004 -0.00080 0.00099 0.00019 2.07867 A20 2.00968 -0.00001 0.00000 0.00014 0.00014 2.00982 A21 2.19450 -0.00003 0.00089 -0.00117 -0.00028 2.19423 A22 2.15873 0.00000 -0.00043 0.00042 -0.00001 2.15872 A23 2.15383 0.00005 -0.00023 0.00058 0.00035 2.15417 A24 1.97060 -0.00005 0.00066 -0.00100 -0.00033 1.97027 A25 2.15685 0.00003 -0.00028 0.00040 0.00012 2.15697 A26 2.15403 -0.00001 -0.00028 0.00028 0.00000 2.15404 A27 1.97230 -0.00001 0.00056 -0.00068 -0.00013 1.97218 A28 2.02508 0.00019 -0.00007 0.00083 0.00075 2.02584 A29 2.07037 -0.00010 -0.00059 0.00036 -0.00023 2.07014 A30 2.18705 -0.00008 0.00071 -0.00123 -0.00052 2.18653 A31 1.68728 0.00016 -0.00023 0.00113 0.00091 1.68818 A32 1.86258 -0.00010 0.00015 -0.00186 -0.00171 1.86088 A33 1.93735 0.00032 0.00544 0.00114 0.00658 1.94393 A34 2.04325 -0.00014 0.00037 -0.00070 -0.00033 2.04292 D1 -3.05547 -0.00002 -0.00209 0.00083 -0.00126 -3.05673 D2 0.09583 -0.00009 -0.00312 0.00025 -0.00288 0.09295 D3 -0.80551 0.00020 -0.00128 0.00336 0.00208 -0.80344 D4 2.34578 0.00013 -0.00232 0.00278 0.00046 2.34625 D5 1.14122 -0.00007 -0.00183 0.00117 -0.00066 1.14056 D6 -1.99067 -0.00014 -0.00287 0.00059 -0.00228 -1.99295 D7 0.89027 -0.00017 0.00082 -0.00269 -0.00187 0.88840 D8 -2.28902 -0.00008 0.00219 -0.00379 -0.00160 -2.29062 D9 -3.14127 0.00003 0.00246 -0.00073 0.00173 -3.13954 D10 -0.03737 0.00012 0.00384 -0.00183 0.00201 -0.03537 D11 -1.04173 -0.00009 -0.00012 -0.00045 -0.00058 -1.04230 D12 2.06217 0.00000 0.00125 -0.00156 -0.00030 2.06187 D13 -1.02346 0.00009 0.00181 -0.00023 0.00158 -1.02189 D14 -3.01882 -0.00029 -0.00400 -0.00140 -0.00540 -3.02422 D15 3.13646 0.00007 0.00035 0.00027 0.00061 3.13707 D16 1.14111 -0.00031 -0.00547 -0.00090 -0.00637 1.13474 D17 1.00334 0.00018 0.00215 -0.00052 0.00163 1.00498 D18 -0.99201 -0.00020 -0.00366 -0.00169 -0.00535 -0.99736 D19 -0.09020 -0.00015 0.00200 -0.00303 -0.00103 -0.09123 D20 3.05273 -0.00023 0.00057 -0.00371 -0.00314 3.04958 D21 3.04142 -0.00008 0.00306 -0.00243 0.00063 3.04205 D22 -0.09884 -0.00016 0.00163 -0.00311 -0.00148 -0.10032 D23 -0.02131 0.00013 0.00261 0.02029 0.02291 0.00160 D24 3.12848 0.00012 0.00164 0.02146 0.02310 -3.13160 D25 3.13121 0.00005 0.00145 0.01963 0.02108 -3.13090 D26 -0.00219 0.00004 0.00048 0.02080 0.02128 0.01909 D27 0.93620 -0.00014 -0.00207 0.00133 -0.00074 0.93546 D28 -3.07775 -0.00016 -0.00172 -0.00016 -0.00188 -3.07964 D29 -1.10578 0.00003 -0.00168 0.00176 0.00008 -1.10571 D30 -2.20668 -0.00007 -0.00069 0.00198 0.00129 -2.20538 D31 0.06256 -0.00008 -0.00034 0.00049 0.00015 0.06271 D32 2.03452 0.00010 -0.00030 0.00241 0.00211 2.03664 D33 -0.01008 0.00015 0.00380 0.00376 0.00757 -0.00252 D34 3.13329 0.00008 0.00423 -0.00028 0.00396 3.13725 D35 3.13297 0.00007 0.00223 0.00302 0.00525 3.13822 D36 -0.00684 0.00000 0.00266 -0.00102 0.00164 -0.00520 D37 2.26145 -0.00007 -0.00168 0.00070 -0.00099 2.26046 D38 -0.91296 0.00003 0.00165 -0.00092 0.00073 -0.91223 D39 -0.00297 0.00002 -0.00249 0.00259 0.00010 -0.00287 D40 3.10581 0.00012 0.00085 0.00098 0.00183 3.10763 D41 -2.01430 0.00004 -0.00300 0.00178 -0.00123 -2.01553 D42 1.09448 0.00014 0.00033 0.00016 0.00049 1.09497 D43 1.10602 0.00008 0.00252 -0.00113 0.00139 1.10741 D44 -0.92948 0.00009 0.00220 -0.00080 0.00139 -0.92808 D45 -3.07085 0.00011 0.00248 -0.00088 0.00160 -3.06925 D46 -0.00086 0.00005 -0.00088 0.00139 0.00051 -0.00035 D47 -3.10190 -0.00004 -0.00234 0.00253 0.00020 -3.10170 D48 3.10541 0.00017 0.00268 -0.00030 0.00237 3.10778 D49 0.00436 0.00007 0.00122 0.00085 0.00207 0.00643 D50 -0.06212 -0.00005 -0.00295 0.00112 -0.00183 -0.06395 D51 1.87176 -0.00001 -0.00139 -0.00011 -0.00151 1.87026 Item Value Threshold Converged? Maximum Force 0.001022 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.035165 0.001800 NO RMS Displacement 0.005298 0.001200 NO Predicted change in Energy=-1.417479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.952297 1.711764 2.847185 2 6 0 -2.480092 1.579338 3.140365 3 6 0 -1.760982 2.875649 3.051645 4 6 0 -2.670953 4.002755 2.559049 5 6 0 -3.896309 4.046650 3.435937 6 1 0 -4.517834 0.773486 2.991623 7 1 0 -2.161059 4.976506 2.418101 8 1 0 -4.200205 4.989227 3.867105 9 6 0 -1.909263 0.408252 3.435462 10 1 0 -2.449242 -0.525396 3.485591 11 6 0 -0.478628 3.075033 3.355989 12 1 0 0.181108 2.293796 3.708510 13 6 0 -4.540325 2.876356 3.575997 14 1 0 -5.455051 2.728699 4.137874 15 1 0 0.010465 4.036059 3.274118 16 1 0 -0.857229 0.297778 3.656812 17 16 0 -3.987116 2.224428 1.038948 18 8 0 -3.065878 3.638011 1.215426 19 8 0 -5.374725 2.531366 0.719561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506943 0.000000 3 C 2.489637 1.485063 0.000000 4 C 2.640739 2.499461 1.530054 0.000000 5 C 2.408622 2.860185 2.465470 1.507433 0.000000 6 H 1.105016 2.196341 3.467409 3.745166 3.361147 7 H 3.748492 3.487721 2.230480 1.108174 2.216239 8 H 3.441433 3.887709 3.328963 2.241149 1.080144 9 C 2.493832 1.335803 2.501469 3.777396 4.145635 10 H 2.769769 2.133082 3.497015 4.627287 4.795839 11 C 3.766133 2.507879 1.332971 2.510393 3.554008 12 H 4.262122 2.813402 2.131136 3.517962 4.446586 13 C 1.494396 2.473174 2.828373 2.407802 1.343117 14 H 2.226726 3.341622 3.853263 3.444867 2.158562 15 H 4.613904 3.500892 2.129336 2.775326 3.910138 16 H 3.497756 2.131384 2.797930 4.268668 4.831028 17 S 1.879829 2.665186 3.070946 2.684295 3.012357 18 O 2.675595 2.878658 2.378161 1.447179 2.405675 19 O 2.687347 3.891728 4.314659 3.585957 3.443908 6 7 8 9 10 6 H 0.000000 7 H 4.852700 0.000000 8 H 4.317387 2.501578 0.000000 9 C 2.671148 4.686936 5.140045 0.000000 10 H 2.492022 5.611908 5.798490 1.079717 0.000000 11 C 4.663161 2.706623 4.216102 3.027334 4.106483 12 H 4.990524 3.787854 5.146495 2.828336 3.862160 13 C 2.182673 3.378204 2.159780 3.610232 3.994085 14 H 2.452575 4.342884 2.599604 4.295401 4.477666 15 H 5.588353 2.516490 4.357741 4.107600 5.186690 16 H 3.750841 5.012471 5.764495 1.080730 1.800400 17 S 2.489946 3.579174 3.960808 3.655030 3.989066 18 O 3.669953 2.014124 3.184947 4.086277 4.782034 19 O 2.997777 4.380799 4.162645 4.888063 5.055014 11 12 13 14 15 11 C 0.000000 12 H 1.081598 0.000000 13 C 4.072501 4.759083 0.000000 14 H 5.049365 5.669197 1.083620 0.000000 15 H 1.081428 1.803690 4.705926 5.685696 0.000000 16 H 2.819038 2.250534 4.496754 5.223100 3.856694 17 S 4.289720 4.950300 2.677250 3.465901 4.925308 18 O 3.404823 4.308747 2.885552 3.882744 3.722975 19 O 5.587316 6.313283 2.995742 3.424946 6.147369 16 17 18 19 16 H 0.000000 17 S 4.512359 0.000000 18 O 4.689952 1.696480 0.000000 19 O 5.833021 1.456598 2.607934 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 -0.333312 0.971944 -0.697074 2 6 0 1.075351 0.938345 -0.162831 3 6 0 1.522764 -0.434911 0.182717 4 6 0 0.396593 -1.459414 0.030415 5 6 0 -0.175896 -1.338629 -1.358838 6 1 0 -0.652615 1.973111 -1.038791 7 1 0 0.667744 -2.489212 0.337082 8 1 0 -0.285165 -2.228561 -1.961160 9 6 0 1.814562 2.041415 -0.017319 10 1 0 1.466420 3.032728 -0.266085 11 6 0 2.748514 -0.775481 0.580664 12 1 0 3.559444 -0.068486 0.692040 13 6 0 -0.543650 -0.098034 -1.718899 14 1 0 -1.004561 0.169036 -2.662544 15 1 0 3.034539 -1.788791 0.827401 16 1 0 2.828839 2.033419 0.355715 17 16 0 -1.365647 0.423512 0.775090 18 8 0 -0.617290 -1.083430 0.992186 19 8 0 -2.731941 0.273325 0.293051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6631224 0.9795879 0.8649410 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 351.2296884280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000242 -0.000161 -0.000437 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) = -0.340674947206E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9990 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 -0.000021784 -0.000197999 0.000187788 2 6 -0.000145563 -0.000015422 -0.000082542 3 6 0.000148388 0.000230394 0.000252175 4 6 0.000120284 -0.000086441 -0.000335036 5 6 -0.000202130 0.000221599 0.000001253 6 1 0.000030178 0.000153252 -0.000020798 7 1 -0.000028897 -0.000059681 0.000110411 8 1 0.000057039 -0.000072014 0.000030957 9 6 0.000019140 -0.000062258 -0.000012591 10 1 -0.000075934 0.000012977 0.000381027 11 6 -0.000013352 -0.000001907 0.000038247 12 1 -0.000015963 0.000022924 0.000056803 13 6 0.000167436 -0.000208401 -0.000301012 14 1 -0.000033005 -0.000005537 0.000019989 15 1 -0.000000890 0.000001393 -0.000007510 16 1 0.000096432 -0.000089041 -0.000400737 17 16 -0.000377620 0.000111815 -0.000026506 18 8 0.000198515 0.000203774 0.000155665 19 8 0.000077726 -0.000159425 -0.000047583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400737 RMS 0.000151841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364871 RMS 0.000094421 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 10 13 12 14 16 15 17 18 19 20 21 DE= -1.42D-06 DEPred=-1.42D-05 R= 1.01D-01 Trust test= 1.01D-01 RLast= 4.83D-02 DXMaxT set to 2.67D-01 ITU= 0 1 -1 1 0 -1 0 0 -1 0 -1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00965 0.01506 0.01581 0.01715 0.01838 Eigenvalues --- 0.01995 0.02148 0.02226 0.02745 0.03646 Eigenvalues --- 0.04309 0.04429 0.04810 0.05734 0.06365 Eigenvalues --- 0.07253 0.07997 0.10410 0.11480 0.11697 Eigenvalues --- 0.13623 0.14775 0.15911 0.15997 0.16002 Eigenvalues --- 0.16023 0.16049 0.17179 0.18797 0.20725 Eigenvalues --- 0.23874 0.25008 0.25168 0.32760 0.33670 Eigenvalues --- 0.33953 0.34454 0.36860 0.37131 0.37227 Eigenvalues --- 0.37230 0.37320 0.37750 0.38957 0.40921 Eigenvalues --- 0.42468 0.44956 0.46326 0.51920 0.68523 Eigenvalues --- 0.75415 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-4.58200931D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.52319 0.46929 -0.00243 0.00995 Iteration 1 RMS(Cart)= 0.00488561 RMS(Int)= 0.00003804 Iteration 2 RMS(Cart)= 0.00004029 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84771 0.00000 0.00026 -0.00039 -0.00013 2.84757 R2 2.08818 -0.00015 0.00045 -0.00118 -0.00073 2.08745 R3 2.82400 -0.00025 0.00075 -0.00221 -0.00146 2.82254 R4 3.55236 0.00008 -0.00075 0.00150 0.00075 3.55311 R5 2.80636 0.00020 -0.00041 0.00121 0.00080 2.80716 R6 2.52430 0.00013 0.00005 -0.00001 0.00004 2.52434 R7 2.89138 0.00002 -0.00008 -0.00024 -0.00032 2.89106 R8 2.51895 -0.00001 -0.00001 0.00034 0.00033 2.51928 R9 2.84864 0.00010 -0.00028 0.00073 0.00045 2.84909 R10 2.09415 -0.00008 -0.00013 0.00129 0.00116 2.09531 R11 2.73477 -0.00014 0.00024 -0.00139 -0.00115 2.73362 R12 2.04118 -0.00007 0.00019 -0.00037 -0.00019 2.04099 R13 2.53812 0.00008 0.00009 -0.00020 -0.00010 2.53802 R14 2.04037 0.00004 -0.00005 0.00004 -0.00001 2.04035 R15 2.04228 0.00002 0.00002 -0.00008 -0.00006 2.04222 R16 2.04392 -0.00001 0.00001 -0.00003 -0.00002 2.04390 R17 2.04360 0.00000 0.00001 -0.00006 -0.00005 2.04356 R18 2.04775 0.00004 -0.00001 0.00002 0.00001 2.04776 R19 3.20588 0.00023 0.00052 0.00011 0.00063 3.20651 R20 2.75257 -0.00010 0.00103 -0.00208 -0.00106 2.75151 A1 1.98225 0.00000 -0.00062 0.00080 0.00018 1.98243 A2 1.93694 0.00005 -0.00053 0.00167 0.00114 1.93808 A3 1.80206 0.00003 0.00022 -0.00201 -0.00179 1.80027 A4 1.97859 0.00002 -0.00042 0.00147 0.00105 1.97964 A5 1.92604 0.00000 0.00038 0.00024 0.00062 1.92666 A6 1.82276 -0.00011 0.00122 -0.00285 -0.00163 1.82112 A7 1.96572 0.00002 -0.00025 0.00093 0.00068 1.96640 A8 2.13827 -0.00005 0.00006 0.00004 0.00010 2.13837 A9 2.17917 0.00003 0.00019 -0.00097 -0.00078 2.17839 A10 1.95440 -0.00005 0.00011 -0.00045 -0.00034 1.95406 A11 2.19293 0.00004 -0.00004 -0.00025 -0.00029 2.19264 A12 2.13586 0.00001 -0.00007 0.00070 0.00063 2.13649 A13 1.89401 0.00000 -0.00014 -0.00007 -0.00021 1.89380 A14 1.99829 -0.00004 0.00030 -0.00107 -0.00077 1.99752 A15 1.84995 0.00009 -0.00006 0.00130 0.00125 1.85120 A16 2.00691 -0.00001 0.00032 -0.00061 -0.00030 2.00662 A17 1.90244 -0.00008 0.00041 -0.00138 -0.00097 1.90147 A18 1.80179 0.00003 -0.00087 0.00204 0.00117 1.80295 A19 2.07867 0.00002 -0.00012 0.00100 0.00088 2.07955 A20 2.00982 -0.00004 -0.00007 0.00017 0.00011 2.00993 A21 2.19423 0.00002 0.00016 -0.00118 -0.00102 2.19321 A22 2.15872 0.00001 -0.00001 0.00037 0.00037 2.15909 A23 2.15417 0.00002 -0.00017 0.00069 0.00052 2.15470 A24 1.97027 -0.00003 0.00018 -0.00107 -0.00090 1.96937 A25 2.15697 0.00001 -0.00007 0.00045 0.00038 2.15735 A26 2.15404 -0.00001 -0.00001 0.00022 0.00021 2.15425 A27 1.97218 0.00000 0.00008 -0.00067 -0.00059 1.97158 A28 2.02584 0.00009 -0.00036 0.00122 0.00086 2.02669 A29 2.07014 -0.00005 0.00009 0.00023 0.00032 2.07046 A30 2.18653 -0.00005 0.00027 -0.00147 -0.00120 2.18533 A31 1.68818 -0.00001 -0.00044 0.00132 0.00088 1.68907 A32 1.86088 0.00006 0.00082 -0.00156 -0.00074 1.86014 A33 1.94393 0.00012 -0.00297 0.00394 0.00097 1.94490 A34 2.04292 -0.00001 0.00017 -0.00074 -0.00057 2.04235 D1 -3.05673 0.00002 0.00054 0.00067 0.00121 -3.05552 D2 0.09295 0.00001 0.00128 -0.00029 0.00099 0.09394 D3 -0.80344 0.00008 -0.00103 0.00484 0.00381 -0.79962 D4 2.34625 0.00007 -0.00029 0.00388 0.00359 2.34984 D5 1.14056 -0.00001 0.00026 0.00124 0.00150 1.14206 D6 -1.99295 -0.00002 0.00100 0.00028 0.00128 -1.99167 D7 0.88840 -0.00005 0.00092 -0.00372 -0.00280 0.88560 D8 -2.29062 -0.00002 0.00083 -0.00442 -0.00360 -2.29421 D9 -3.13954 0.00000 -0.00075 0.00008 -0.00067 -3.14021 D10 -0.03537 0.00004 -0.00084 -0.00062 -0.00146 -0.03683 D11 -1.04230 -0.00005 0.00027 -0.00067 -0.00040 -1.04270 D12 2.06187 -0.00002 0.00018 -0.00137 -0.00119 2.06068 D13 -1.02189 0.00005 -0.00070 0.00038 -0.00031 -1.02220 D14 -3.02422 -0.00009 0.00246 -0.00395 -0.00150 -3.02572 D15 3.13707 0.00003 -0.00028 0.00048 0.00020 3.13727 D16 1.13474 -0.00011 0.00287 -0.00385 -0.00098 1.13376 D17 1.00498 0.00007 -0.00071 0.00031 -0.00040 1.00457 D18 -0.99736 -0.00007 0.00244 -0.00403 -0.00159 -0.99894 D19 -0.09123 -0.00007 0.00055 -0.00372 -0.00317 -0.09440 D20 3.04958 -0.00010 0.00151 -0.00589 -0.00437 3.04521 D21 3.04205 -0.00006 -0.00021 -0.00273 -0.00294 3.03911 D22 -0.10032 -0.00009 0.00075 -0.00490 -0.00414 -0.10447 D23 0.00160 -0.00032 -0.01078 -0.00728 -0.01806 -0.01646 D24 -3.13160 -0.00035 -0.01096 -0.00627 -0.01723 3.13436 D25 -3.13090 -0.00033 -0.00995 -0.00836 -0.01831 3.13398 D26 0.01909 -0.00036 -0.01013 -0.00735 -0.01748 0.00161 D27 0.93546 -0.00001 0.00029 0.00083 0.00112 0.93658 D28 -3.07964 -0.00006 0.00085 -0.00095 -0.00010 -3.07974 D29 -1.10571 0.00003 -0.00009 0.00179 0.00169 -1.10401 D30 -2.20538 0.00001 -0.00063 0.00291 0.00228 -2.20311 D31 0.06271 -0.00003 -0.00008 0.00113 0.00106 0.06376 D32 2.03664 0.00005 -0.00101 0.00387 0.00285 2.03949 D33 -0.00252 -0.00004 -0.00384 0.00193 -0.00191 -0.00443 D34 3.13725 0.00001 -0.00214 0.00010 -0.00203 3.13522 D35 3.13822 -0.00007 -0.00278 -0.00045 -0.00323 3.13499 D36 -0.00520 -0.00002 -0.00108 -0.00227 -0.00335 -0.00855 D37 2.26046 -0.00005 0.00042 0.00011 0.00053 2.26099 D38 -0.91223 0.00001 -0.00030 0.00001 -0.00029 -0.91252 D39 -0.00287 0.00001 -0.00013 0.00214 0.00202 -0.00085 D40 3.10763 0.00006 -0.00084 0.00204 0.00120 3.10883 D41 -2.01553 0.00002 0.00050 0.00089 0.00138 -2.01414 D42 1.09497 0.00008 -0.00022 0.00079 0.00056 1.09554 D43 1.10741 0.00003 -0.00059 -0.00034 -0.00093 1.10648 D44 -0.92808 0.00002 -0.00060 -0.00027 -0.00087 -0.92895 D45 -3.06925 0.00005 -0.00069 0.00000 -0.00069 -3.06994 D46 -0.00035 0.00001 -0.00027 0.00127 0.00100 0.00065 D47 -3.10170 -0.00003 -0.00017 0.00198 0.00181 -3.09989 D48 3.10778 0.00007 -0.00105 0.00121 0.00016 3.10793 D49 0.00643 0.00003 -0.00095 0.00191 0.00097 0.00740 D50 -0.06395 -0.00004 0.00078 0.00016 0.00095 -0.06300 D51 1.87026 0.00005 0.00068 0.00013 0.00081 1.87106 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.037996 0.001800 NO RMS Displacement 0.004886 0.001200 NO Predicted change in Energy=-1.443641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.952925 1.711410 2.848681 2 6 0 -2.480292 1.579225 3.139445 3 6 0 -1.760847 2.875911 3.051874 4 6 0 -2.670423 4.002626 2.558186 5 6 0 -3.896294 4.046880 3.434748 6 1 0 -4.517983 0.773367 2.993574 7 1 0 -2.159653 4.976761 2.418227 8 1 0 -4.201421 4.989229 3.865297 9 6 0 -1.908394 0.408032 3.432131 10 1 0 -2.450245 -0.523563 3.497716 11 6 0 -0.479047 3.075172 3.359386 12 1 0 0.179504 2.294577 3.715489 13 6 0 -4.540530 2.876789 3.574984 14 1 0 -5.456350 2.731059 4.135593 15 1 0 0.011105 4.035565 3.276726 16 1 0 -0.853289 0.294854 3.636705 17 16 0 -3.987420 2.224240 1.040073 18 8 0 -3.066145 3.638350 1.215327 19 8 0 -5.374964 2.529275 0.721133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506872 0.000000 3 C 2.490493 1.485485 0.000000 4 C 2.641755 2.499377 1.529883 0.000000 5 C 2.408548 2.860347 2.465338 1.507673 0.000000 6 H 1.104630 2.196103 3.467836 3.745817 3.361104 7 H 3.750151 3.488011 2.230275 1.108790 2.216735 8 H 3.440837 3.888094 3.329290 2.241848 1.080045 9 C 2.493855 1.335824 2.501358 3.776980 4.146441 10 H 2.770270 2.133302 3.497208 4.627913 4.794160 11 C 3.766762 2.508230 1.333147 2.510822 3.553516 12 H 4.262441 2.813906 2.131501 3.518361 4.445392 13 C 1.493622 2.473448 2.828476 2.408046 1.343063 14 H 2.226233 3.343046 3.853851 3.444777 2.157857 15 H 4.615024 3.501358 2.129594 2.776325 3.910609 16 H 3.497907 2.131669 2.797775 4.267640 4.835118 17 S 1.880226 2.663615 3.070773 2.683617 3.010779 18 O 2.677186 2.878446 2.378660 1.446569 2.404553 19 O 2.686552 3.889724 4.314435 3.586093 3.442862 6 7 8 9 10 6 H 0.000000 7 H 4.853994 0.000000 8 H 4.316666 2.502595 0.000000 9 C 2.671284 4.686622 5.141302 0.000000 10 H 2.492334 5.612780 5.795914 1.079709 0.000000 11 C 4.663167 2.706706 4.216116 3.026874 4.105563 12 H 4.990152 3.787962 5.145493 2.828190 3.860688 13 C 2.182414 3.378837 2.159092 3.611553 3.992200 14 H 2.453018 4.342895 2.597545 4.298757 4.476172 15 H 5.588805 2.516955 4.359045 4.107021 5.185819 16 H 3.751343 5.011141 5.770564 1.080697 1.799831 17 S 2.490520 3.580002 3.958896 3.652794 3.994163 18 O 3.671256 2.014954 3.183719 4.085286 4.786455 19 O 2.996934 4.382755 4.161051 4.885314 5.057985 11 12 13 14 15 11 C 0.000000 12 H 1.081585 0.000000 13 C 4.072037 4.757881 0.000000 14 H 5.049204 5.668320 1.083627 0.000000 15 H 1.081404 1.803305 4.706283 5.686163 0.000000 16 H 2.819066 2.252057 4.501771 5.231840 3.856122 17 S 4.290919 4.952379 2.675355 3.463649 4.926633 18 O 3.406940 4.311702 2.884747 3.881264 3.725132 19 O 5.588237 6.314536 2.993579 3.421386 6.148959 16 17 18 19 16 H 0.000000 17 S 4.504199 0.000000 18 O 4.683884 1.696812 0.000000 19 O 5.825696 1.456038 2.608624 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 -0.333927 0.971372 -0.699237 2 6 0 1.074105 0.938667 -0.163475 3 6 0 1.523257 -0.434404 0.182362 4 6 0 0.397307 -1.459308 0.032856 5 6 0 -0.176636 -1.340494 -1.356227 6 1 0 -0.653295 1.971760 -1.041926 7 1 0 0.670374 -2.489123 0.339986 8 1 0 -0.287132 -2.230724 -1.957708 9 6 0 1.812473 2.042179 -0.016847 10 1 0 1.470126 3.031610 -0.280659 11 6 0 2.750616 -0.773701 0.577013 12 1 0 3.562091 -0.066603 0.683535 13 6 0 -0.545320 -0.100615 -1.717599 14 1 0 -1.008641 0.163471 -2.660912 15 1 0 3.037815 -1.786133 0.825876 16 1 0 2.820895 2.036999 0.371693 17 16 0 -1.365120 0.423672 0.774504 18 8 0 -0.616549 -1.083234 0.993702 19 8 0 -2.731145 0.274211 0.293169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6635537 0.9799287 0.8649110 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 351.2403070048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000468 -0.000236 -0.000193 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) = -0.340815045366E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9990 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 0.000361906 -0.000107185 0.000120825 2 6 0.000098225 0.000074491 0.000130752 3 6 0.000276788 -0.000087223 -0.000031553 4 6 0.000199181 0.000319169 0.000023671 5 6 -0.000079941 0.000299331 -0.000031019 6 1 -0.000071054 0.000028873 -0.000005264 7 1 -0.000204434 -0.000303805 0.000068699 8 1 0.000126401 0.000017177 0.000011149 9 6 -0.000007851 -0.000092719 0.000030204 10 1 -0.000055685 -0.000036046 -0.000039184 11 6 -0.000253694 -0.000019847 -0.000045703 12 1 -0.000045477 -0.000020394 -0.000003824 13 6 -0.000092949 -0.000008399 0.000019156 14 1 -0.000066654 -0.000063906 0.000079082 15 1 -0.000059596 0.000043587 0.000058055 16 1 0.000049644 0.000024608 -0.000051770 17 16 0.000039854 -0.000090539 -0.000108886 18 8 0.000137709 0.000027683 -0.000033118 19 8 -0.000352372 -0.000004858 -0.000191273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361906 RMS 0.000132537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376675 RMS 0.000090127 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 10 13 12 14 16 15 17 18 19 20 21 22 DE= -1.40D-05 DEPred=-1.44D-05 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 4.4827D-01 1.1543D-01 Trust test= 9.70D-01 RLast= 3.85D-02 DXMaxT set to 2.67D-01 ITU= 1 0 1 -1 1 0 -1 0 0 -1 0 -1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.01123 0.01514 0.01542 0.01759 0.01939 Eigenvalues --- 0.01984 0.02122 0.02222 0.02739 0.03283 Eigenvalues --- 0.04330 0.04535 0.04790 0.05924 0.06376 Eigenvalues --- 0.07276 0.07974 0.10430 0.11656 0.12431 Eigenvalues --- 0.13445 0.14840 0.15967 0.15996 0.16000 Eigenvalues --- 0.16046 0.16057 0.18008 0.19141 0.20880 Eigenvalues --- 0.24383 0.25058 0.25116 0.33549 0.33643 Eigenvalues --- 0.34166 0.34501 0.36900 0.37143 0.37217 Eigenvalues --- 0.37230 0.37272 0.38079 0.39869 0.41131 Eigenvalues --- 0.44812 0.45640 0.46569 0.54753 0.68975 Eigenvalues --- 0.77039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.48797664D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95255 -0.04125 -0.06048 0.03342 0.11576 Iteration 1 RMS(Cart)= 0.00160841 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84757 0.00001 -0.00009 0.00003 -0.00006 2.84751 R2 2.08745 0.00001 0.00003 -0.00014 -0.00011 2.08734 R3 2.82254 0.00019 0.00024 0.00011 0.00035 2.82289 R4 3.55311 0.00023 0.00062 -0.00031 0.00031 3.55343 R5 2.80716 -0.00006 -0.00007 0.00003 -0.00004 2.80712 R6 2.52434 0.00007 0.00010 -0.00006 0.00004 2.52439 R7 2.89106 0.00005 0.00021 0.00005 0.00026 2.89132 R8 2.51928 -0.00034 -0.00009 -0.00018 -0.00028 2.51901 R9 2.84909 -0.00001 -0.00014 0.00031 0.00017 2.84926 R10 2.09531 -0.00037 -0.00064 -0.00022 -0.00085 2.09446 R11 2.73362 0.00011 0.00067 -0.00092 -0.00025 2.73337 R12 2.04099 -0.00002 -0.00005 -0.00008 -0.00013 2.04086 R13 2.53802 0.00020 0.00010 0.00003 0.00012 2.53814 R14 2.04035 0.00006 0.00007 0.00006 0.00013 2.04049 R15 2.04222 0.00004 0.00004 0.00003 0.00007 2.04229 R16 2.04390 -0.00001 0.00001 -0.00002 -0.00001 2.04389 R17 2.04356 0.00001 0.00002 0.00002 0.00004 2.04359 R18 2.04776 0.00011 0.00005 0.00016 0.00020 2.04796 R19 3.20651 0.00017 -0.00059 0.00105 0.00046 3.20697 R20 2.75151 0.00038 0.00011 0.00031 0.00042 2.75193 A1 1.98243 0.00000 0.00037 -0.00001 0.00036 1.98279 A2 1.93808 0.00003 -0.00005 0.00035 0.00030 1.93838 A3 1.80027 0.00006 0.00061 -0.00025 0.00036 1.80063 A4 1.97964 -0.00003 -0.00026 -0.00014 -0.00040 1.97923 A5 1.92666 -0.00006 -0.00051 -0.00011 -0.00062 1.92604 A6 1.82112 0.00002 -0.00014 0.00016 0.00002 1.82114 A7 1.96640 -0.00004 -0.00018 -0.00015 -0.00033 1.96607 A8 2.13837 -0.00006 -0.00017 0.00002 -0.00015 2.13822 A9 2.17839 0.00011 0.00035 0.00012 0.00047 2.17886 A10 1.95406 0.00006 0.00014 -0.00018 -0.00004 1.95402 A11 2.19264 0.00001 0.00019 0.00000 0.00019 2.19283 A12 2.13649 -0.00008 -0.00033 0.00018 -0.00015 2.13633 A13 1.89380 0.00004 0.00039 -0.00044 -0.00006 1.89374 A14 1.99752 0.00001 0.00020 -0.00028 -0.00008 1.99743 A15 1.85120 -0.00004 -0.00069 0.00089 0.00020 1.85140 A16 2.00662 -0.00008 -0.00015 -0.00059 -0.00074 2.00588 A17 1.90147 0.00006 0.00009 0.00023 0.00032 1.90179 A18 1.80295 0.00002 0.00007 0.00042 0.00049 1.80345 A19 2.07955 -0.00006 -0.00038 0.00007 -0.00031 2.07924 A20 2.00993 -0.00008 -0.00002 -0.00038 -0.00039 2.00954 A21 2.19321 0.00014 0.00043 0.00032 0.00076 2.19397 A22 2.15909 -0.00003 -0.00019 0.00003 -0.00016 2.15893 A23 2.15470 -0.00002 -0.00015 0.00003 -0.00012 2.15458 A24 1.96937 0.00005 0.00034 -0.00006 0.00029 1.96966 A25 2.15735 -0.00003 -0.00014 0.00002 -0.00012 2.15723 A26 2.15425 -0.00003 -0.00012 -0.00003 -0.00015 2.15410 A27 1.97158 0.00007 0.00026 0.00001 0.00028 1.97186 A28 2.02669 -0.00002 -0.00014 0.00010 -0.00004 2.02665 A29 2.07046 -0.00003 -0.00023 0.00002 -0.00021 2.07025 A30 2.18533 0.00005 0.00039 -0.00012 0.00027 2.18560 A31 1.68907 -0.00012 -0.00022 -0.00028 -0.00050 1.68857 A32 1.86014 0.00017 0.00024 0.00041 0.00065 1.86079 A33 1.94490 0.00009 0.00157 -0.00013 0.00144 1.94634 A34 2.04235 0.00005 0.00021 -0.00009 0.00012 2.04247 D1 -3.05552 0.00002 -0.00079 0.00142 0.00062 -3.05490 D2 0.09394 0.00004 -0.00106 0.00192 0.00087 0.09481 D3 -0.79962 0.00000 -0.00088 0.00151 0.00063 -0.79899 D4 2.34984 0.00002 -0.00115 0.00202 0.00087 2.35071 D5 1.14206 0.00006 -0.00075 0.00171 0.00096 1.14301 D6 -1.99167 0.00008 -0.00102 0.00222 0.00120 -1.99047 D7 0.88560 0.00003 0.00063 -0.00013 0.00049 0.88609 D8 -2.29421 0.00005 0.00120 -0.00003 0.00117 -2.29304 D9 -3.14021 0.00002 0.00087 0.00004 0.00091 -3.13930 D10 -0.03683 0.00004 0.00145 0.00014 0.00158 -0.03524 D11 -1.04270 -0.00006 0.00002 -0.00007 -0.00006 -1.04276 D12 2.06068 -0.00004 0.00059 0.00003 0.00062 2.06129 D13 -1.02220 0.00001 0.00061 -0.00032 0.00029 -1.02192 D14 -3.02572 -0.00008 -0.00107 -0.00018 -0.00125 -3.02697 D15 3.13727 0.00001 0.00008 -0.00011 -0.00004 3.13724 D16 1.13376 -0.00008 -0.00160 0.00003 -0.00157 1.13218 D17 1.00457 0.00007 0.00074 0.00002 0.00077 1.00534 D18 -0.99894 -0.00002 -0.00093 0.00016 -0.00077 -0.99972 D19 -0.09440 -0.00001 0.00105 -0.00231 -0.00126 -0.09566 D20 3.04521 -0.00004 0.00072 -0.00353 -0.00281 3.04240 D21 3.03911 -0.00003 0.00132 -0.00283 -0.00151 3.03760 D22 -0.10447 -0.00005 0.00099 -0.00406 -0.00307 -0.10753 D23 -0.01646 0.00002 -0.00019 0.00020 0.00001 -0.01645 D24 3.13436 -0.00006 -0.00058 -0.00087 -0.00145 3.13291 D25 3.13398 0.00004 -0.00049 0.00077 0.00029 3.13426 D26 0.00161 -0.00004 -0.00087 -0.00030 -0.00117 0.00044 D27 0.93658 0.00007 -0.00082 0.00205 0.00122 0.93780 D28 -3.07974 0.00001 -0.00053 0.00062 0.00009 -3.07964 D29 -1.10401 0.00001 -0.00076 0.00154 0.00077 -1.10324 D30 -2.20311 0.00010 -0.00051 0.00322 0.00272 -2.20039 D31 0.06376 0.00003 -0.00021 0.00180 0.00159 0.06535 D32 2.03949 0.00003 -0.00045 0.00271 0.00227 2.04176 D33 -0.00443 0.00001 0.00137 0.00040 0.00177 -0.00266 D34 3.13522 0.00008 0.00190 0.00075 0.00265 3.13787 D35 3.13499 -0.00002 0.00100 -0.00094 0.00006 3.13505 D36 -0.00855 0.00005 0.00154 -0.00060 0.00094 -0.00761 D37 2.26099 -0.00003 -0.00062 -0.00135 -0.00197 2.25902 D38 -0.91252 0.00003 0.00062 -0.00063 -0.00001 -0.91253 D39 -0.00085 -0.00002 -0.00111 -0.00009 -0.00120 -0.00205 D40 3.10883 0.00004 0.00012 0.00064 0.00076 3.10959 D41 -2.01414 -0.00003 -0.00117 -0.00041 -0.00159 -2.01573 D42 1.09554 0.00003 0.00006 0.00031 0.00037 1.09590 D43 1.10648 0.00003 0.00094 -0.00025 0.00069 1.10718 D44 -0.92895 -0.00003 0.00080 -0.00031 0.00049 -0.92846 D45 -3.06994 0.00003 0.00089 0.00003 0.00092 -3.06902 D46 0.00065 -0.00002 -0.00045 -0.00008 -0.00053 0.00012 D47 -3.09989 -0.00004 -0.00105 -0.00019 -0.00124 -3.10113 D48 3.10793 0.00004 0.00087 0.00069 0.00155 3.10949 D49 0.00740 0.00002 0.00026 0.00058 0.00084 0.00824 D50 -0.06300 -0.00008 -0.00107 0.00005 -0.00103 -0.06403 D51 1.87106 0.00008 -0.00047 0.00033 -0.00014 1.87092 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.007281 0.001800 NO RMS Displacement 0.001609 0.001200 NO Predicted change in Energy=-1.789803D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.952630 1.711680 2.849135 2 6 0 -2.479924 1.579043 3.139146 3 6 0 -1.760630 2.875787 3.051546 4 6 0 -2.670218 4.002262 2.556909 5 6 0 -3.895823 4.047656 3.433936 6 1 0 -4.518259 0.774119 2.994478 7 1 0 -2.159658 4.975985 2.416891 8 1 0 -4.199295 4.990260 3.864924 9 6 0 -1.908286 0.407463 3.430897 10 1 0 -2.450606 -0.523966 3.496123 11 6 0 -0.479634 3.075910 3.361213 12 1 0 0.178876 2.295574 3.717935 13 6 0 -4.539895 2.877540 3.575328 14 1 0 -5.455035 2.731637 4.137211 15 1 0 0.009520 4.037004 3.280579 16 1 0 -0.852856 0.293719 3.633667 17 16 0 -3.988606 2.223492 1.040095 18 8 0 -3.066097 3.637205 1.214450 19 8 0 -5.376558 2.527388 0.720833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506839 0.000000 3 C 2.490176 1.485463 0.000000 4 C 2.641352 2.499440 1.530020 0.000000 5 C 2.408735 2.861070 2.465472 1.507762 0.000000 6 H 1.104573 2.196279 3.467677 3.745348 3.361041 7 H 3.749302 3.487612 2.229987 1.108338 2.215952 8 H 3.441186 3.888367 3.328614 2.241678 1.079976 9 C 2.493747 1.335847 2.501666 3.777165 4.147447 10 H 2.769980 2.133293 3.497433 4.627861 4.795024 11 C 3.766304 2.508203 1.333001 2.510715 3.552453 12 H 4.262052 2.813829 2.131292 3.518253 4.444504 13 C 1.493809 2.473829 2.828192 2.407877 1.343128 14 H 2.226358 3.343037 3.853321 3.444859 2.158158 15 H 4.614315 3.501272 2.129392 2.775950 3.908367 16 H 3.497814 2.131656 2.798212 4.267962 4.836485 17 S 1.880392 2.664104 3.071693 2.683821 3.011089 18 O 2.676898 2.878209 2.378849 1.446438 2.404794 19 O 2.687493 3.890769 4.316079 3.587576 3.444520 6 7 8 9 10 6 H 0.000000 7 H 4.853070 0.000000 8 H 4.316858 2.501424 0.000000 9 C 2.671490 4.686447 5.141900 0.000000 10 H 2.492361 5.612384 5.796605 1.079781 0.000000 11 C 4.662963 2.706383 4.213590 3.027624 4.106341 12 H 4.990120 3.787619 5.143085 2.829063 3.861759 13 C 2.182254 3.378014 2.159505 3.612134 3.992700 14 H 2.452604 4.342362 2.598539 4.298848 4.476220 15 H 5.588296 2.516540 4.354800 4.107814 5.186630 16 H 3.751603 5.011176 5.771450 1.080734 1.800092 17 S 2.490146 3.580061 3.959679 3.652619 3.993250 18 O 3.670768 2.014902 3.184323 4.084654 4.785416 19 O 2.996681 4.384140 4.163772 4.885431 5.057094 11 12 13 14 15 11 C 0.000000 12 H 1.081578 0.000000 13 C 4.070739 4.756661 0.000000 14 H 5.047307 5.666295 1.083735 0.000000 15 H 1.081423 1.803480 4.704085 5.683236 0.000000 16 H 2.820303 2.253663 4.502643 5.232309 3.857531 17 S 4.292678 4.954183 2.675650 3.464210 4.928854 18 O 3.407849 4.312455 2.884947 3.881960 3.726681 19 O 5.590379 6.316582 2.995121 3.423378 6.151509 16 17 18 19 16 H 0.000000 17 S 4.503728 0.000000 18 O 4.682942 1.697058 0.000000 19 O 5.825612 1.456259 2.610283 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 -0.333801 0.969775 -0.700622 2 6 0 1.073837 0.939143 -0.163799 3 6 0 1.523826 -0.433258 0.183514 4 6 0 0.398211 -1.458972 0.035644 5 6 0 -0.175140 -1.343205 -1.354037 6 1 0 -0.654151 1.969156 -1.045147 7 1 0 0.671833 -2.487822 0.343883 8 1 0 -0.283204 -2.234581 -1.954137 9 6 0 1.810637 2.043771 -0.017473 10 1 0 1.466983 3.032543 -0.282349 11 6 0 2.751748 -0.771907 0.576473 12 1 0 3.562925 -0.064310 0.681870 13 6 0 -0.543950 -0.103956 -1.717678 14 1 0 -1.006001 0.158908 -2.662079 15 1 0 3.039848 -1.784392 0.824160 16 1 0 2.818342 2.040261 0.373044 17 16 0 -1.366291 0.423987 0.773133 18 8 0 -0.616005 -1.081876 0.995512 19 8 0 -2.732510 0.274137 0.291800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6635757 0.9796916 0.8645354 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 351.2208808103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000639 0.000164 -0.000303 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) = -0.340842563766E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9990 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 0.000163131 0.000005282 0.000092950 2 6 0.000046431 0.000067288 0.000053516 3 6 0.000052721 -0.000078967 -0.000015822 4 6 0.000117284 0.000179097 0.000097948 5 6 -0.000025906 0.000073196 0.000027612 6 1 -0.000052271 -0.000019802 0.000025497 7 1 -0.000074274 -0.000122477 -0.000016315 8 1 0.000048455 0.000015125 -0.000011606 9 6 0.000015730 -0.000065324 -0.000068275 10 1 -0.000025824 -0.000004743 -0.000009772 11 6 -0.000108008 0.000003973 0.000027988 12 1 -0.000024056 -0.000012255 0.000002927 13 6 -0.000040648 0.000015415 0.000012381 14 1 -0.000023156 -0.000030895 0.000024541 15 1 -0.000022160 0.000017381 0.000009068 16 1 0.000015591 0.000021851 -0.000008343 17 16 0.000000487 -0.000035417 -0.000117211 18 8 0.000011258 -0.000028346 -0.000081705 19 8 -0.000074785 -0.000000382 -0.000045377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179097 RMS 0.000059647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139755 RMS 0.000037517 Search for a local minimum. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 10 13 12 14 16 15 17 18 19 20 21 22 23 DE= -2.75D-06 DEPred=-1.79D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 9.60D-03 DXNew= 4.4827D-01 2.8814D-02 Trust test= 1.54D+00 RLast= 9.60D-03 DXMaxT set to 2.67D-01 ITU= 1 1 0 1 -1 1 0 -1 0 0 -1 0 -1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00690 0.01442 0.01618 0.01787 0.01920 Eigenvalues --- 0.01991 0.02118 0.02189 0.02725 0.03168 Eigenvalues --- 0.04317 0.04644 0.04896 0.05980 0.06451 Eigenvalues --- 0.07268 0.08006 0.10554 0.11586 0.11940 Eigenvalues --- 0.13900 0.14818 0.15930 0.15998 0.16008 Eigenvalues --- 0.16043 0.16052 0.17621 0.19179 0.20778 Eigenvalues --- 0.24321 0.24996 0.25473 0.33029 0.33699 Eigenvalues --- 0.33878 0.34478 0.36941 0.37145 0.37219 Eigenvalues --- 0.37230 0.37289 0.38062 0.39675 0.41228 Eigenvalues --- 0.44575 0.45199 0.46376 0.52890 0.68813 Eigenvalues --- 0.75510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.55062332D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.73885 -0.67484 -0.03539 -0.02480 -0.00382 Iteration 1 RMS(Cart)= 0.00350337 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000536 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84751 -0.00002 -0.00007 -0.00009 -0.00016 2.84735 R2 2.08734 0.00005 -0.00015 0.00007 -0.00008 2.08726 R3 2.82289 0.00007 0.00012 -0.00022 -0.00010 2.82279 R4 3.55343 0.00013 0.00032 0.00063 0.00095 3.55437 R5 2.80712 -0.00007 0.00005 -0.00007 -0.00003 2.80709 R6 2.52439 0.00003 0.00003 -0.00001 0.00002 2.52441 R7 2.89132 0.00000 0.00017 -0.00014 0.00003 2.89135 R8 2.51901 -0.00014 -0.00019 -0.00013 -0.00032 2.51869 R9 2.84926 0.00001 0.00017 0.00001 0.00018 2.84944 R10 2.09446 -0.00014 -0.00055 -0.00010 -0.00065 2.09381 R11 2.73337 0.00011 -0.00028 0.00043 0.00015 2.73353 R12 2.04086 -0.00001 -0.00012 -0.00003 -0.00015 2.04071 R13 2.53814 0.00006 0.00008 0.00004 0.00011 2.53826 R14 2.04049 0.00002 0.00010 0.00002 0.00012 2.04061 R15 2.04229 0.00001 0.00005 0.00002 0.00006 2.04235 R16 2.04389 0.00000 -0.00001 0.00001 -0.00001 2.04388 R17 2.04359 0.00000 0.00002 0.00003 0.00005 2.04365 R18 2.04796 0.00004 0.00015 0.00008 0.00024 2.04820 R19 3.20697 0.00004 0.00035 0.00035 0.00070 3.20768 R20 2.75193 0.00008 0.00017 -0.00028 -0.00011 2.75182 A1 1.98279 0.00000 0.00031 -0.00001 0.00030 1.98309 A2 1.93838 0.00001 0.00033 0.00076 0.00109 1.93947 A3 1.80063 0.00000 0.00014 -0.00099 -0.00086 1.79978 A4 1.97923 -0.00002 -0.00021 -0.00006 -0.00027 1.97896 A5 1.92604 -0.00002 -0.00044 0.00023 -0.00020 1.92584 A6 1.82114 0.00003 -0.00016 -0.00002 -0.00018 1.82096 A7 1.96607 -0.00002 -0.00018 -0.00006 -0.00025 1.96583 A8 2.13822 -0.00002 -0.00010 0.00004 -0.00006 2.13816 A9 2.17886 0.00004 0.00029 0.00001 0.00029 2.17915 A10 1.95402 0.00004 -0.00006 0.00002 -0.00004 1.95398 A11 2.19283 -0.00001 0.00012 -0.00012 0.00001 2.19283 A12 2.13633 -0.00003 -0.00007 0.00009 0.00002 2.13636 A13 1.89374 0.00000 -0.00005 -0.00028 -0.00033 1.89342 A14 1.99743 0.00002 -0.00013 0.00010 -0.00003 1.99740 A15 1.85140 -0.00003 0.00024 0.00037 0.00060 1.85201 A16 2.00588 -0.00002 -0.00058 0.00014 -0.00044 2.00543 A17 1.90179 0.00004 0.00015 -0.00006 0.00009 1.90188 A18 1.80345 -0.00001 0.00049 -0.00024 0.00025 1.80370 A19 2.07924 -0.00004 -0.00016 -0.00002 -0.00019 2.07906 A20 2.00954 -0.00002 -0.00028 -0.00010 -0.00038 2.00916 A21 2.19397 0.00006 0.00048 0.00011 0.00060 2.19457 A22 2.15893 -0.00001 -0.00009 0.00004 -0.00005 2.15887 A23 2.15458 -0.00002 -0.00004 -0.00003 -0.00007 2.15451 A24 1.96966 0.00003 0.00014 -0.00002 0.00013 1.96978 A25 2.15723 -0.00002 -0.00006 -0.00003 -0.00009 2.15714 A26 2.15410 -0.00001 -0.00010 0.00001 -0.00008 2.15401 A27 1.97186 0.00003 0.00016 0.00002 0.00018 1.97204 A28 2.02665 -0.00002 0.00005 0.00017 0.00022 2.02687 A29 2.07025 -0.00002 -0.00014 -0.00006 -0.00019 2.07006 A30 2.18560 0.00003 0.00011 -0.00013 -0.00003 2.18557 A31 1.68857 -0.00004 -0.00029 -0.00010 -0.00039 1.68818 A32 1.86079 0.00005 0.00039 0.00034 0.00073 1.86152 A33 1.94634 0.00002 0.00130 -0.00057 0.00073 1.94707 A34 2.04247 0.00001 0.00004 -0.00007 -0.00004 2.04243 D1 -3.05490 0.00003 0.00051 0.00196 0.00247 -3.05243 D2 0.09481 0.00003 0.00063 0.00315 0.00378 0.09859 D3 -0.79899 0.00001 0.00077 0.00253 0.00330 -0.79569 D4 2.35071 0.00002 0.00090 0.00372 0.00462 2.35533 D5 1.14301 0.00005 0.00079 0.00231 0.00310 1.14611 D6 -1.99047 0.00006 0.00091 0.00350 0.00441 -1.98605 D7 0.88609 0.00001 0.00013 -0.00072 -0.00059 0.88550 D8 -2.29304 0.00001 0.00058 -0.00114 -0.00056 -2.29360 D9 -3.13930 0.00000 0.00067 -0.00013 0.00054 -3.13876 D10 -0.03524 0.00001 0.00112 -0.00055 0.00057 -0.03467 D11 -1.04276 -0.00002 -0.00008 0.00011 0.00003 -1.04273 D12 2.06129 -0.00001 0.00037 -0.00031 0.00006 2.06135 D13 -1.02192 -0.00001 0.00023 -0.00044 -0.00021 -1.02212 D14 -3.02697 -0.00002 -0.00116 0.00012 -0.00104 -3.02801 D15 3.13724 0.00000 0.00000 0.00003 0.00004 3.13727 D16 1.13218 -0.00002 -0.00139 0.00060 -0.00079 1.13139 D17 1.00534 0.00002 0.00058 -0.00001 0.00058 1.00592 D18 -0.99972 0.00000 -0.00081 0.00056 -0.00025 -0.99997 D19 -0.09566 -0.00003 -0.00117 -0.00294 -0.00411 -0.09977 D20 3.04240 -0.00003 -0.00245 -0.00366 -0.00611 3.03628 D21 3.03760 -0.00004 -0.00130 -0.00417 -0.00546 3.03213 D22 -0.10753 -0.00004 -0.00258 -0.00489 -0.00747 -0.11500 D23 -0.01645 0.00000 -0.00045 -0.00083 -0.00128 -0.01773 D24 3.13291 -0.00001 -0.00151 -0.00049 -0.00200 3.13091 D25 3.13426 0.00001 -0.00031 0.00051 0.00020 3.13446 D26 0.00044 0.00000 -0.00137 0.00085 -0.00052 -0.00008 D27 0.93780 0.00004 0.00096 0.00180 0.00276 0.94056 D28 -3.07964 0.00003 0.00002 0.00183 0.00185 -3.07780 D29 -1.10324 0.00001 0.00069 0.00182 0.00250 -1.10073 D30 -2.20039 0.00005 0.00220 0.00249 0.00469 -2.19570 D31 0.06535 0.00004 0.00125 0.00252 0.00378 0.06913 D32 2.04176 0.00002 0.00192 0.00251 0.00443 2.04619 D33 -0.00266 0.00000 0.00112 0.00019 0.00131 -0.00135 D34 3.13787 0.00002 0.00163 0.00036 0.00199 3.13985 D35 3.13505 -0.00001 -0.00029 -0.00060 -0.00089 3.13416 D36 -0.00761 0.00001 0.00022 -0.00043 -0.00021 -0.00782 D37 2.25902 0.00000 -0.00144 0.00031 -0.00114 2.25789 D38 -0.91253 0.00002 -0.00001 0.00009 0.00008 -0.91245 D39 -0.00205 -0.00001 -0.00075 0.00030 -0.00045 -0.00249 D40 3.10959 0.00001 0.00069 0.00008 0.00077 3.11036 D41 -2.01573 -0.00001 -0.00111 0.00056 -0.00055 -2.01628 D42 1.09590 0.00000 0.00032 0.00034 0.00066 1.09656 D43 1.10718 0.00000 0.00049 -0.00021 0.00028 1.10745 D44 -0.92846 0.00000 0.00034 -0.00005 0.00029 -0.92816 D45 -3.06902 0.00000 0.00068 -0.00005 0.00063 -3.06839 D46 0.00012 -0.00001 -0.00031 -0.00029 -0.00060 -0.00048 D47 -3.10113 -0.00001 -0.00079 0.00016 -0.00063 -3.10176 D48 3.10949 0.00001 0.00122 -0.00053 0.00069 3.11018 D49 0.00824 0.00000 0.00074 -0.00008 0.00066 0.00890 D50 -0.06403 -0.00002 -0.00074 -0.00004 -0.00078 -0.06481 D51 1.87092 0.00002 -0.00009 0.00014 0.00005 1.87097 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.015576 0.001800 NO RMS Displacement 0.003504 0.001200 NO Predicted change in Energy=-1.455939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.952690 1.712041 2.851526 2 6 0 -2.479590 1.578801 3.138797 3 6 0 -1.760601 2.875736 3.051773 4 6 0 -2.669731 4.001581 2.554817 5 6 0 -3.895034 4.049172 3.432312 6 1 0 -4.518854 0.775150 2.998761 7 1 0 -2.159028 4.974645 2.413456 8 1 0 -4.197253 4.992585 3.862211 9 6 0 -1.907406 0.406450 3.426409 10 1 0 -2.449827 -0.525037 3.491043 11 6 0 -0.480979 3.076925 3.365674 12 1 0 0.176855 2.297144 3.724836 13 6 0 -4.539043 2.879252 3.576173 14 1 0 -5.453794 2.734296 4.139174 15 1 0 0.007466 4.038570 3.286961 16 1 0 -0.851303 0.292007 3.625424 17 16 0 -3.990303 2.221134 1.041230 18 8 0 -3.066282 3.634623 1.212986 19 8 0 -5.378217 2.524685 0.721735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506752 0.000000 3 C 2.489888 1.485449 0.000000 4 C 2.641215 2.499410 1.530036 0.000000 5 C 2.408904 2.862231 2.465273 1.507856 0.000000 6 H 1.104529 2.196375 3.467453 3.745157 3.361003 7 H 3.748829 3.487211 2.229712 1.107995 2.215465 8 H 3.441404 3.889423 3.327933 2.241583 1.079897 9 C 2.493640 1.335860 2.501855 3.777007 4.149714 10 H 2.769855 2.133330 3.497605 4.627650 4.797443 11 C 3.765638 2.508046 1.332832 2.510600 3.550419 12 H 4.261239 2.813567 2.131083 3.518110 4.442460 13 C 1.493755 2.474635 2.827499 2.407721 1.343189 14 H 2.226288 3.343922 3.852548 3.444882 2.158306 15 H 4.613586 3.501123 2.129215 2.775750 3.905220 16 H 3.497716 2.131658 2.798491 4.267765 4.839202 17 S 1.880894 2.663575 3.072842 2.684184 3.011323 18 O 2.677098 2.877387 2.379465 1.446520 2.405013 19 O 2.688593 3.890877 4.317345 3.588497 3.445449 6 7 8 9 10 6 H 0.000000 7 H 4.852538 0.000000 8 H 4.316912 2.500715 0.000000 9 C 2.671793 4.685915 5.144507 0.000000 10 H 2.492729 5.611797 5.799604 1.079845 0.000000 11 C 4.662320 2.706272 4.210343 3.028171 4.106849 12 H 4.989322 3.787490 5.139756 2.829828 3.862489 13 C 2.181985 3.377433 2.159818 3.614234 3.995153 14 H 2.452124 4.341976 2.599129 4.301601 4.479637 15 H 5.587534 2.516534 4.349795 4.108343 5.187142 16 H 3.751941 5.010600 5.774676 1.080768 1.800249 17 S 2.490414 3.580279 3.960013 3.649742 3.989499 18 O 3.670905 2.014919 3.184580 4.082075 4.782502 19 O 2.997370 4.384906 4.165069 4.883514 5.054240 11 12 13 14 15 11 C 0.000000 12 H 1.081574 0.000000 13 C 4.068324 4.754013 0.000000 14 H 5.044263 5.662772 1.083860 0.000000 15 H 1.081451 1.803605 4.700894 5.679151 0.000000 16 H 2.821414 2.255563 4.505073 5.235613 3.858598 17 S 4.295436 4.957088 2.675849 3.464447 4.932397 18 O 3.410115 4.314647 2.885180 3.882445 3.729943 19 O 5.592702 6.318957 2.996290 3.424696 6.154496 16 17 18 19 16 H 0.000000 17 S 4.500324 0.000000 18 O 4.679645 1.697429 0.000000 19 O 5.823162 1.456202 2.611194 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 -0.333734 0.966246 -0.705364 2 6 0 1.072884 0.939538 -0.165906 3 6 0 1.524699 -0.431382 0.184807 4 6 0 0.399630 -1.458470 0.042263 5 6 0 -0.173579 -1.349783 -1.348151 6 1 0 -0.654897 1.963615 -1.054784 7 1 0 0.674061 -2.485433 0.354815 8 1 0 -0.280080 -2.244044 -1.944081 9 6 0 1.806578 2.046173 -0.019022 10 1 0 1.461239 3.033760 -0.286372 11 6 0 2.754062 -0.768078 0.574351 12 1 0 3.564993 -0.059537 0.675162 13 6 0 -0.542664 -0.112251 -1.717538 14 1 0 -1.004233 0.146244 -2.663522 15 1 0 3.043859 -1.779873 0.822993 16 1 0 2.812933 2.045675 0.375072 17 16 0 -1.367304 0.426349 0.770443 18 8 0 -0.615135 -1.077870 1.000291 19 8 0 -2.733399 0.273625 0.289832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6637013 0.9797314 0.8642072 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 351.2090214800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001696 0.000100 -0.000490 Ang= 0.20 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) = -0.340861861903E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9990 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 0.000039708 0.000054967 -0.000064780 2 6 0.000007872 0.000060538 0.000007678 3 6 -0.000164165 -0.000103369 -0.000019434 4 6 -0.000010004 0.000084075 0.000065084 5 6 0.000036830 -0.000107023 0.000038854 6 1 -0.000034615 -0.000047533 0.000034192 7 1 0.000018211 0.000011481 -0.000080398 8 1 -0.000006653 0.000020655 -0.000017221 9 6 0.000033443 -0.000058783 -0.000093295 10 1 -0.000003393 0.000024725 -0.000001660 11 6 0.000084384 0.000047170 0.000087484 12 1 -0.000004357 -0.000008417 0.000003274 13 6 -0.000048427 0.000087750 0.000053896 14 1 0.000022336 -0.000009551 -0.000010037 15 1 0.000003062 -0.000005058 -0.000021896 16 1 -0.000010632 0.000023871 0.000022034 17 16 0.000144016 0.000028746 -0.000030165 18 8 -0.000063287 -0.000127728 0.000003082 19 8 -0.000044330 0.000023484 0.000023309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164165 RMS 0.000056325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103103 RMS 0.000025697 Search for a local minimum. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 10 13 12 14 16 15 17 18 19 20 21 22 23 24 DE= -1.93D-06 DEPred=-1.46D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 4.4827D-01 5.3950D-02 Trust test= 1.33D+00 RLast= 1.80D-02 DXMaxT set to 2.67D-01 ITU= 1 1 1 0 1 -1 1 0 -1 0 0 -1 0 -1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00363 0.01419 0.01591 0.01788 0.01893 Eigenvalues --- 0.01993 0.02142 0.02173 0.02744 0.03087 Eigenvalues --- 0.04372 0.04616 0.04852 0.06078 0.06585 Eigenvalues --- 0.07280 0.08106 0.10652 0.11837 0.11947 Eigenvalues --- 0.13921 0.14847 0.15939 0.15999 0.16011 Eigenvalues --- 0.16043 0.16063 0.17472 0.19326 0.20895 Eigenvalues --- 0.24447 0.25057 0.25444 0.33313 0.33759 Eigenvalues --- 0.34173 0.35279 0.37010 0.37145 0.37229 Eigenvalues --- 0.37236 0.37440 0.38205 0.39503 0.41302 Eigenvalues --- 0.44529 0.45342 0.46616 0.54447 0.69168 Eigenvalues --- 0.77787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.05159829D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.97622 -1.50948 0.47420 0.03058 0.02847 Iteration 1 RMS(Cart)= 0.00403572 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84735 -0.00002 -0.00010 0.00002 -0.00008 2.84726 R2 2.08726 0.00006 0.00005 0.00006 0.00011 2.08736 R3 2.82279 0.00005 -0.00016 0.00016 0.00000 2.82279 R4 3.55437 -0.00001 0.00067 -0.00034 0.00032 3.55470 R5 2.80709 -0.00007 -0.00008 -0.00001 -0.00008 2.80701 R6 2.52441 0.00000 0.00000 0.00006 0.00006 2.52447 R7 2.89135 -0.00001 -0.00010 0.00004 -0.00005 2.89130 R8 2.51869 0.00010 -0.00018 0.00024 0.00006 2.51875 R9 2.84944 -0.00001 0.00004 0.00019 0.00023 2.84966 R10 2.09381 0.00003 -0.00025 0.00018 -0.00007 2.09374 R11 2.73353 0.00001 0.00036 -0.00063 -0.00027 2.73326 R12 2.04071 0.00001 -0.00005 -0.00001 -0.00006 2.04065 R13 2.53826 -0.00004 0.00006 -0.00006 -0.00001 2.53825 R14 2.04061 -0.00002 0.00004 -0.00005 -0.00001 2.04060 R15 2.04235 -0.00001 0.00003 -0.00003 0.00000 2.04235 R16 2.04388 0.00000 0.00000 -0.00001 -0.00001 2.04387 R17 2.04365 0.00000 0.00004 -0.00004 0.00000 2.04365 R18 2.04820 -0.00002 0.00012 -0.00004 0.00008 2.04828 R19 3.20768 -0.00010 0.00043 0.00002 0.00046 3.20813 R20 2.75182 0.00004 -0.00020 0.00037 0.00017 2.75199 A1 1.98309 0.00000 0.00005 0.00005 0.00010 1.98320 A2 1.93947 0.00000 0.00080 0.00009 0.00089 1.94036 A3 1.79978 -0.00002 -0.00091 -0.00014 -0.00105 1.79872 A4 1.97896 -0.00001 -0.00013 -0.00009 -0.00022 1.97874 A5 1.92584 0.00000 0.00012 0.00001 0.00013 1.92597 A6 1.82096 0.00003 -0.00002 0.00007 0.00006 1.82102 A7 1.96583 0.00000 -0.00012 -0.00001 -0.00014 1.96569 A8 2.13816 0.00001 0.00002 0.00008 0.00010 2.13826 A9 2.17915 -0.00001 0.00009 -0.00007 0.00003 2.17918 A10 1.95398 0.00001 0.00001 -0.00012 -0.00011 1.95387 A11 2.19283 0.00000 -0.00008 0.00006 -0.00002 2.19282 A12 2.13636 -0.00001 0.00006 0.00006 0.00012 2.13648 A13 1.89342 -0.00002 -0.00029 -0.00063 -0.00091 1.89250 A14 1.99740 0.00002 0.00008 0.00002 0.00009 1.99749 A15 1.85201 -0.00002 0.00041 0.00035 0.00076 1.85276 A16 2.00543 0.00002 0.00000 0.00016 0.00017 2.00560 A17 1.90188 0.00002 0.00000 0.00019 0.00019 1.90207 A18 1.80370 -0.00001 -0.00014 -0.00001 -0.00015 1.80354 A19 2.07906 -0.00002 -0.00008 -0.00002 -0.00009 2.07897 A20 2.00916 0.00002 -0.00017 -0.00003 -0.00020 2.00895 A21 2.19457 0.00000 0.00025 0.00005 0.00030 2.19486 A22 2.15887 -0.00001 0.00001 -0.00003 -0.00002 2.15886 A23 2.15451 -0.00002 -0.00005 -0.00005 -0.00009 2.15442 A24 1.96978 0.00002 0.00003 0.00007 0.00011 1.96989 A25 2.15714 -0.00001 -0.00005 -0.00003 -0.00008 2.15706 A26 2.15401 0.00000 -0.00001 0.00001 -0.00001 2.15400 A27 1.97204 0.00001 0.00006 0.00002 0.00009 1.97213 A28 2.02687 -0.00003 0.00016 -0.00002 0.00014 2.02702 A29 2.07006 0.00000 -0.00009 -0.00002 -0.00011 2.06995 A30 2.18557 0.00003 -0.00008 0.00004 -0.00005 2.18553 A31 1.68818 0.00000 -0.00019 -0.00023 -0.00042 1.68776 A32 1.86152 -0.00004 0.00046 -0.00026 0.00020 1.86172 A33 1.94707 -0.00001 -0.00031 0.00032 0.00002 1.94708 A34 2.04243 0.00002 -0.00005 0.00034 0.00029 2.04272 D1 -3.05243 0.00002 0.00204 0.00127 0.00331 -3.04912 D2 0.09859 0.00002 0.00325 0.00177 0.00503 0.10362 D3 -0.79569 0.00000 0.00260 0.00127 0.00388 -0.79181 D4 2.35533 0.00001 0.00382 0.00178 0.00560 2.36093 D5 1.14611 0.00002 0.00245 0.00132 0.00377 1.14988 D6 -1.98605 0.00003 0.00366 0.00183 0.00549 -1.98057 D7 0.88550 0.00001 -0.00062 -0.00001 -0.00064 0.88486 D8 -2.29360 0.00000 -0.00091 -0.00003 -0.00094 -2.29455 D9 -3.13876 0.00000 0.00003 0.00007 0.00010 -3.13866 D10 -0.03467 -0.00001 -0.00026 0.00005 -0.00021 -0.03488 D11 -1.04273 0.00002 0.00010 0.00008 0.00018 -1.04255 D12 2.06135 0.00001 -0.00019 0.00006 -0.00013 2.06122 D13 -1.02212 -0.00001 -0.00038 0.00030 -0.00008 -1.02220 D14 -3.02801 0.00001 -0.00010 0.00011 0.00001 -3.02800 D15 3.13727 -0.00001 0.00003 0.00032 0.00034 3.13762 D16 1.13139 0.00002 0.00030 0.00013 0.00043 1.13182 D17 1.00592 -0.00001 0.00013 0.00037 0.00050 1.00642 D18 -0.99997 0.00001 0.00041 0.00019 0.00059 -0.99938 D19 -0.09977 -0.00002 -0.00313 -0.00205 -0.00518 -0.10495 D20 3.03628 -0.00001 -0.00412 -0.00245 -0.00657 3.02971 D21 3.03213 -0.00003 -0.00437 -0.00257 -0.00695 3.02519 D22 -0.11500 -0.00002 -0.00537 -0.00297 -0.00834 -0.12334 D23 -0.01773 -0.00001 -0.00084 -0.00037 -0.00121 -0.01895 D24 3.13091 0.00002 -0.00082 0.00009 -0.00073 3.13018 D25 3.13446 0.00000 0.00052 0.00020 0.00072 3.13518 D26 -0.00008 0.00003 0.00055 0.00066 0.00121 0.00113 D27 0.94056 0.00002 0.00200 0.00172 0.00371 0.94427 D28 -3.07780 0.00005 0.00181 0.00141 0.00322 -3.07457 D29 -1.10073 0.00003 0.00193 0.00162 0.00355 -1.09718 D30 -2.19570 0.00001 0.00296 0.00210 0.00506 -2.19065 D31 0.06913 0.00004 0.00277 0.00179 0.00456 0.07369 D32 2.04619 0.00002 0.00289 0.00200 0.00489 2.05108 D33 -0.00135 -0.00001 0.00023 -0.00019 0.00005 -0.00130 D34 3.13985 -0.00003 0.00053 -0.00053 0.00001 3.13986 D35 3.13416 0.00000 -0.00086 -0.00063 -0.00149 3.13268 D36 -0.00782 -0.00001 -0.00056 -0.00097 -0.00153 -0.00935 D37 2.25789 0.00002 -0.00006 -0.00040 -0.00047 2.25742 D38 -0.91245 0.00000 0.00008 -0.00046 -0.00038 -0.91283 D39 -0.00249 -0.00001 0.00008 -0.00001 0.00007 -0.00242 D40 3.11036 -0.00003 0.00022 -0.00006 0.00016 3.11051 D41 -2.01628 -0.00001 0.00026 -0.00022 0.00004 -2.01624 D42 1.09656 -0.00003 0.00040 -0.00028 0.00012 1.09669 D43 1.10745 -0.00002 -0.00009 0.00026 0.00018 1.10763 D44 -0.92816 0.00001 0.00003 0.00072 0.00075 -0.92741 D45 -3.06839 -0.00001 0.00011 0.00044 0.00055 -3.06784 D46 -0.00048 0.00000 -0.00038 -0.00020 -0.00058 -0.00105 D47 -3.10176 0.00001 -0.00007 -0.00018 -0.00024 -3.10200 D48 3.11018 -0.00002 -0.00023 -0.00026 -0.00050 3.10968 D49 0.00890 -0.00001 0.00008 -0.00024 -0.00016 0.00873 D50 -0.06481 0.00000 -0.00022 -0.00071 -0.00093 -0.06574 D51 1.87097 -0.00004 0.00012 -0.00102 -0.00090 1.87007 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.016927 0.001800 NO RMS Displacement 0.004036 0.001200 NO Predicted change in Energy=-7.653923D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.952993 1.712364 2.854006 2 6 0 -2.479418 1.578592 3.138343 3 6 0 -1.760795 2.875755 3.052461 4 6 0 -2.669203 4.000758 2.552372 5 6 0 -3.894024 4.050603 3.430623 6 1 0 -4.519550 0.776025 3.003641 7 1 0 -2.158080 4.973216 2.408651 8 1 0 -4.195533 4.995023 3.858728 9 6 0 -1.906242 0.405439 3.420800 10 1 0 -2.448342 -0.526324 3.484061 11 6 0 -0.482483 3.078007 3.371110 12 1 0 0.174283 2.298962 3.733793 13 6 0 -4.538131 2.881079 3.577210 14 1 0 -5.452487 2.737399 4.141260 15 1 0 0.005769 4.039806 3.293075 16 1 0 -0.849637 0.290736 3.616986 17 16 0 -3.992154 2.218282 1.042675 18 8 0 -3.066461 3.631308 1.211587 19 8 0 -5.380135 2.522728 0.723913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506707 0.000000 3 C 2.489697 1.485404 0.000000 4 C 2.641183 2.499254 1.530008 0.000000 5 C 2.409009 2.863106 2.464536 1.507977 0.000000 6 H 1.104585 2.196451 3.467272 3.745175 3.361021 7 H 3.748761 3.487001 2.229724 1.107960 2.215658 8 H 3.441531 3.890501 3.327057 2.241609 1.079866 9 C 2.493693 1.335890 2.501858 3.776586 4.151939 10 H 2.769959 2.133345 3.497591 4.627235 4.800117 11 C 3.765212 2.508022 1.332864 2.510687 3.547971 12 H 4.260579 2.813471 2.131063 3.518136 4.439738 13 C 1.493755 2.475354 2.826479 2.407668 1.343186 14 H 2.226253 3.344819 3.851391 3.444897 2.158314 15 H 4.613194 3.501095 2.129239 2.775903 3.902232 16 H 3.497711 2.131633 2.798432 4.267140 4.841448 17 S 1.881065 2.662592 3.074162 2.684513 3.011532 18 O 2.676906 2.875873 2.380008 1.446379 2.405158 19 O 2.689000 3.890376 4.318146 3.588452 3.445172 6 7 8 9 10 6 H 0.000000 7 H 4.852522 0.000000 8 H 4.316955 2.500883 0.000000 9 C 2.672216 4.685345 5.147516 0.000000 10 H 2.493355 5.611212 5.803303 1.079841 0.000000 11 C 4.661766 2.706616 4.207073 3.028561 4.107136 12 H 4.988439 3.787816 5.136111 2.830544 3.863000 13 C 2.181876 3.377456 2.159949 3.616643 3.998287 14 H 2.451844 4.342111 2.599350 4.304993 4.484272 15 H 5.586998 2.517082 4.345496 4.108616 5.187358 16 H 3.752327 5.009762 5.777869 1.080767 1.800309 17 S 2.490710 3.580417 3.960026 3.645944 3.984543 18 O 3.670908 2.014655 3.184631 4.078353 4.778296 19 O 2.998122 4.384618 4.164444 4.880988 5.050797 11 12 13 14 15 11 C 0.000000 12 H 1.081569 0.000000 13 C 4.065654 4.750813 0.000000 14 H 5.040842 5.658515 1.083902 0.000000 15 H 1.081451 1.803654 4.697915 5.675230 0.000000 16 H 2.822080 2.257217 4.507377 5.239012 3.859036 17 S 4.298666 4.960627 2.676053 3.464576 4.936156 18 O 3.412715 4.317301 2.885277 3.882677 3.733371 19 O 5.594907 6.321472 2.996447 3.424848 6.157116 16 17 18 19 16 H 0.000000 17 S 4.496434 0.000000 18 O 4.675433 1.697670 0.000000 19 O 5.820401 1.456292 2.611487 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 -0.334073 0.962316 -0.710515 2 6 0 1.071589 0.939819 -0.168505 3 6 0 1.525643 -0.429429 0.185641 4 6 0 0.400977 -1.457849 0.049978 5 6 0 -0.172062 -1.357012 -1.341227 6 1 0 -0.655791 1.957575 -1.065574 7 1 0 0.676044 -2.482840 0.368266 8 1 0 -0.277896 -2.254574 -1.932235 9 6 0 1.801966 2.048551 -0.020638 10 1 0 1.454776 3.034951 -0.289952 11 6 0 2.756874 -0.763916 0.571276 12 1 0 3.567753 -0.054466 0.665869 13 6 0 -0.541602 -0.121597 -1.717178 14 1 0 -1.002948 0.131718 -2.664720 15 1 0 3.048299 -1.774570 0.822644 16 1 0 2.807352 2.050941 0.375912 17 16 0 -1.368171 0.429383 0.767669 18 8 0 -0.613939 -1.072779 1.005844 19 8 0 -2.733901 0.272259 0.287167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6641463 0.9799094 0.8639689 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 351.2090435933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001939 0.000042 -0.000535 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) = -0.340874292219E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9990 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 -0.000011459 0.000018627 -0.000119908 2 6 0.000008002 0.000017554 0.000003306 3 6 -0.000071329 -0.000083334 -0.000004480 4 6 -0.000054928 0.000085781 0.000124481 5 6 0.000070025 -0.000118649 -0.000013495 6 1 -0.000008657 -0.000027355 0.000028225 7 1 0.000026326 0.000028611 -0.000071673 8 1 -0.000017113 0.000016112 -0.000002008 9 6 0.000005539 -0.000009894 -0.000038846 10 1 0.000002083 0.000023629 -0.000003154 11 6 0.000040793 0.000036283 0.000048954 12 1 0.000000454 -0.000006903 -0.000003362 13 6 -0.000055072 0.000084168 0.000045839 14 1 0.000039624 -0.000006398 -0.000017441 15 1 0.000000439 -0.000009316 -0.000012397 16 1 -0.000009288 0.000016791 0.000008510 17 16 0.000085321 0.000137099 0.000025543 18 8 -0.000108336 -0.000204607 -0.000047024 19 8 0.000057577 0.000001801 0.000048930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204607 RMS 0.000058018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180633 RMS 0.000027702 Search for a local minimum. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 10 13 12 14 16 15 17 18 19 20 21 22 23 24 25 DE= -1.24D-06 DEPred=-7.65D-07 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 4.4827D-01 6.2984D-02 Trust test= 1.62D+00 RLast= 2.10D-02 DXMaxT set to 2.67D-01 ITU= 1 1 1 1 0 1 -1 1 0 -1 0 0 -1 0 -1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00254 0.01433 0.01569 0.01766 0.01896 Eigenvalues --- 0.01989 0.02149 0.02171 0.02743 0.03096 Eigenvalues --- 0.04360 0.04590 0.04901 0.06002 0.06405 Eigenvalues --- 0.07305 0.08061 0.10654 0.11819 0.12026 Eigenvalues --- 0.13629 0.14854 0.15954 0.16000 0.16006 Eigenvalues --- 0.16044 0.16079 0.17509 0.19288 0.20879 Eigenvalues --- 0.24520 0.25066 0.25903 0.33369 0.33702 Eigenvalues --- 0.34138 0.35998 0.36854 0.37145 0.37228 Eigenvalues --- 0.37236 0.37390 0.38349 0.39444 0.41153 Eigenvalues --- 0.44745 0.45601 0.47312 0.57115 0.69245 Eigenvalues --- 0.78118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.56100101D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49682 -0.42781 -0.25828 0.17272 0.01656 Iteration 1 RMS(Cart)= 0.00234966 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84726 -0.00002 -0.00004 -0.00001 -0.00005 2.84722 R2 2.08736 0.00003 0.00008 0.00003 0.00011 2.08747 R3 2.82279 0.00003 -0.00005 0.00009 0.00004 2.82283 R4 3.55470 -0.00006 0.00015 -0.00004 0.00012 3.55482 R5 2.80701 -0.00005 -0.00005 -0.00005 -0.00010 2.80690 R6 2.52447 -0.00003 0.00002 -0.00004 -0.00002 2.52445 R7 2.89130 0.00001 -0.00007 0.00005 -0.00002 2.89128 R8 2.51875 0.00005 0.00005 -0.00005 0.00001 2.51876 R9 2.84966 -0.00004 0.00009 -0.00014 -0.00005 2.84961 R10 2.09374 0.00005 0.00006 -0.00005 0.00001 2.09375 R11 2.73326 0.00004 -0.00006 0.00032 0.00027 2.73353 R12 2.04065 0.00002 -0.00001 0.00005 0.00004 2.04069 R13 2.53825 -0.00005 -0.00002 0.00000 -0.00002 2.53823 R14 2.04060 -0.00002 -0.00002 -0.00003 -0.00005 2.04056 R15 2.04235 -0.00001 -0.00001 0.00000 -0.00001 2.04234 R16 2.04387 0.00000 0.00000 0.00000 0.00000 2.04387 R17 2.04365 -0.00001 0.00000 -0.00002 -0.00002 2.04362 R18 2.04828 -0.00004 0.00002 -0.00007 -0.00005 2.04823 R19 3.20813 -0.00018 0.00018 -0.00055 -0.00038 3.20775 R20 2.75199 -0.00007 0.00002 -0.00007 -0.00005 2.75194 A1 1.98320 0.00000 0.00000 0.00001 0.00001 1.98320 A2 1.94036 -0.00001 0.00044 0.00000 0.00044 1.94080 A3 1.79872 -0.00002 -0.00062 0.00005 -0.00057 1.79815 A4 1.97874 0.00000 -0.00007 -0.00007 -0.00014 1.97860 A5 1.92597 0.00002 0.00016 0.00008 0.00024 1.92621 A6 1.82102 0.00001 0.00004 -0.00006 -0.00002 1.82100 A7 1.96569 0.00000 -0.00004 0.00001 -0.00003 1.96566 A8 2.13826 0.00001 0.00007 0.00001 0.00008 2.13834 A9 2.17918 -0.00002 -0.00004 -0.00002 -0.00007 2.17912 A10 1.95387 0.00000 -0.00005 -0.00002 -0.00007 1.95380 A11 2.19282 0.00001 -0.00004 0.00006 0.00003 2.19284 A12 2.13648 0.00000 0.00008 -0.00005 0.00004 2.13652 A13 1.89250 -0.00001 -0.00046 -0.00009 -0.00055 1.89195 A14 1.99749 0.00001 0.00007 0.00016 0.00023 1.99773 A15 1.85276 -0.00002 0.00036 -0.00023 0.00012 1.85289 A16 2.00560 0.00003 0.00020 0.00024 0.00044 2.00604 A17 1.90207 0.00000 0.00005 0.00006 0.00012 1.90218 A18 1.80354 -0.00001 -0.00017 -0.00018 -0.00036 1.80319 A19 2.07897 -0.00001 -0.00001 -0.00005 -0.00007 2.07890 A20 2.00895 0.00003 -0.00005 0.00006 0.00000 2.00896 A21 2.19486 -0.00002 0.00006 0.00000 0.00006 2.19492 A22 2.15886 0.00000 0.00001 -0.00005 -0.00003 2.15882 A23 2.15442 -0.00001 -0.00004 -0.00008 -0.00012 2.15430 A24 1.96989 0.00002 0.00002 0.00013 0.00015 1.97004 A25 2.15706 -0.00001 -0.00003 -0.00006 -0.00008 2.15697 A26 2.15400 0.00000 0.00001 -0.00002 0.00000 2.15400 A27 1.97213 0.00000 0.00001 0.00007 0.00009 1.97221 A28 2.02702 -0.00002 0.00008 -0.00004 0.00004 2.02706 A29 2.06995 0.00000 -0.00003 -0.00006 -0.00010 2.06985 A30 2.18553 0.00002 -0.00006 0.00011 0.00006 2.18558 A31 1.68776 0.00003 -0.00016 -0.00005 -0.00020 1.68756 A32 1.86172 -0.00005 0.00004 -0.00014 -0.00010 1.86162 A33 1.94708 -0.00002 -0.00023 0.00023 0.00000 1.94708 A34 2.04272 0.00001 0.00013 0.00021 0.00034 2.04306 D1 -3.04912 0.00001 0.00168 0.00039 0.00206 -3.04706 D2 0.10362 0.00002 0.00258 0.00044 0.00302 0.10663 D3 -0.79181 0.00000 0.00197 0.00030 0.00227 -0.78954 D4 2.36093 0.00000 0.00287 0.00035 0.00322 2.36415 D5 1.14988 0.00000 0.00188 0.00025 0.00213 1.15201 D6 -1.98057 0.00000 0.00278 0.00031 0.00309 -1.97748 D7 0.88486 0.00001 -0.00040 0.00006 -0.00034 0.88452 D8 -2.29455 0.00000 -0.00067 0.00024 -0.00043 -2.29498 D9 -3.13866 0.00000 -0.00007 0.00001 -0.00006 -3.13872 D10 -0.03488 -0.00001 -0.00034 0.00019 -0.00015 -0.03503 D11 -1.04255 0.00002 0.00011 0.00004 0.00014 -1.04241 D12 2.06122 0.00002 -0.00016 0.00021 0.00005 2.06128 D13 -1.02220 0.00000 -0.00010 0.00039 0.00028 -1.02192 D14 -3.02800 0.00001 0.00020 0.00019 0.00039 -3.02761 D15 3.13762 0.00000 0.00018 0.00031 0.00049 3.13811 D16 1.13182 0.00002 0.00048 0.00011 0.00059 1.13241 D17 1.00642 -0.00001 0.00015 0.00038 0.00053 1.00695 D18 -0.99938 0.00001 0.00045 0.00019 0.00064 -0.99874 D19 -0.10495 0.00000 -0.00257 -0.00043 -0.00300 -0.10795 D20 3.02971 0.00000 -0.00308 -0.00059 -0.00367 3.02604 D21 3.02519 -0.00001 -0.00349 -0.00048 -0.00398 3.02121 D22 -0.12334 0.00000 -0.00401 -0.00064 -0.00465 -0.12799 D23 -0.01895 0.00000 -0.00039 -0.00024 -0.00063 -0.01958 D24 3.13018 0.00001 0.00006 -0.00040 -0.00034 3.12984 D25 3.13518 0.00000 0.00062 -0.00018 0.00044 3.13562 D26 0.00113 0.00001 0.00108 -0.00035 0.00073 0.00186 D27 0.94427 0.00001 0.00179 0.00032 0.00210 0.94638 D28 -3.07457 0.00004 0.00171 0.00070 0.00241 -3.07216 D29 -1.09718 0.00003 0.00176 0.00041 0.00217 -1.09501 D30 -2.19065 0.00000 0.00228 0.00046 0.00275 -2.18790 D31 0.07369 0.00003 0.00221 0.00085 0.00306 0.07675 D32 2.05108 0.00002 0.00226 0.00056 0.00282 2.05390 D33 -0.00130 0.00000 -0.00019 0.00025 0.00006 -0.00124 D34 3.13986 -0.00002 -0.00033 0.00018 -0.00015 3.13971 D35 3.13268 0.00001 -0.00076 0.00008 -0.00068 3.13200 D36 -0.00935 -0.00001 -0.00090 0.00001 -0.00088 -0.01023 D37 2.25742 0.00001 0.00005 -0.00004 0.00001 2.25743 D38 -0.91283 0.00000 -0.00018 0.00004 -0.00013 -0.91297 D39 -0.00242 -0.00001 0.00020 -0.00038 -0.00018 -0.00260 D40 3.11051 -0.00003 -0.00003 -0.00029 -0.00032 3.11019 D41 -2.01624 -0.00002 0.00026 -0.00034 -0.00008 -2.01632 D42 1.09669 -0.00004 0.00003 -0.00025 -0.00022 1.09647 D43 1.10763 -0.00001 -0.00001 0.00048 0.00047 1.10809 D44 -0.92741 0.00002 0.00031 0.00068 0.00099 -0.92642 D45 -3.06784 -0.00001 0.00015 0.00046 0.00061 -3.06723 D46 -0.00105 0.00000 -0.00024 -0.00018 -0.00043 -0.00148 D47 -3.10200 0.00001 0.00004 -0.00037 -0.00033 -3.10233 D48 3.10968 -0.00002 -0.00050 -0.00009 -0.00058 3.10910 D49 0.00873 -0.00001 -0.00021 -0.00027 -0.00048 0.00825 D50 -0.06574 0.00000 -0.00034 -0.00069 -0.00103 -0.06677 D51 1.87007 -0.00004 -0.00043 -0.00081 -0.00124 1.86883 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.009638 0.001800 NO RMS Displacement 0.002350 0.001200 NO Predicted change in Energy=-3.309046D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.953189 1.712508 2.855348 2 6 0 -2.479351 1.578484 3.138069 3 6 0 -1.760939 2.875754 3.052987 4 6 0 -2.668883 4.000315 2.551090 5 6 0 -3.893425 4.051347 3.429611 6 1 0 -4.519922 0.776444 3.006448 7 1 0 -2.157536 4.972388 2.405522 8 1 0 -4.194728 4.996383 3.856547 9 6 0 -1.905559 0.404930 3.417553 10 1 0 -2.447422 -0.527004 3.479912 11 6 0 -0.483391 3.078604 3.374333 12 1 0 0.172762 2.299916 3.738894 13 6 0 -4.537625 2.882085 3.577774 14 1 0 -5.451660 2.739075 4.142466 15 1 0 0.004760 4.040468 3.296656 16 1 0 -0.848680 0.290224 3.612217 17 16 0 -3.993232 2.216758 1.043506 18 8 0 -3.066403 3.628999 1.210747 19 8 0 -5.381192 2.522081 0.725618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506683 0.000000 3 C 2.489611 1.485350 0.000000 4 C 2.641227 2.499147 1.530000 0.000000 5 C 2.409049 2.863504 2.464014 1.507948 0.000000 6 H 1.104642 2.196480 3.467168 3.745270 3.361035 7 H 3.748804 3.486944 2.229882 1.107967 2.215939 8 H 3.441595 3.891114 3.326576 2.241556 1.079885 9 C 2.493717 1.335881 2.501759 3.776271 4.153085 10 H 2.769987 2.133297 3.497468 4.626918 4.801536 11 C 3.764978 2.507994 1.332869 2.510708 3.546494 12 H 4.260184 2.813389 2.131022 3.518121 4.438135 13 C 1.493779 2.475724 2.825851 2.407638 1.343175 14 H 2.226192 3.345207 3.850594 3.444859 2.158313 15 H 4.612972 3.501046 2.129231 2.775940 3.900466 16 H 3.497673 2.131552 2.798199 4.266603 4.842505 17 S 1.881128 2.662034 3.074967 2.684732 3.011507 18 O 2.676572 2.874685 2.380223 1.446519 2.405349 19 O 2.688931 3.889856 4.318329 3.588056 3.444370 6 7 8 9 10 6 H 0.000000 7 H 4.852621 0.000000 8 H 4.316979 2.501240 0.000000 9 C 2.672438 4.685016 5.149219 0.000000 10 H 2.493671 5.610852 5.805406 1.079817 0.000000 11 C 4.661423 2.706987 4.205287 3.028690 4.107185 12 H 4.987858 3.788176 5.134174 2.830839 3.863148 13 C 2.181846 3.377627 2.159989 3.617975 4.000051 14 H 2.451651 4.342340 2.599436 4.306805 4.486835 15 H 5.586664 2.517562 4.343150 4.108658 5.187348 16 H 3.752516 5.009179 5.779591 1.080761 1.800373 17 S 2.490994 3.580274 3.959813 3.643789 3.981687 18 O 3.670740 2.014503 3.184826 4.075804 4.775417 19 O 2.998536 4.383839 4.163242 4.879434 5.048768 11 12 13 14 15 11 C 0.000000 12 H 1.081571 0.000000 13 C 4.064090 4.748961 0.000000 14 H 5.038751 5.655957 1.083876 0.000000 15 H 1.081438 1.803696 4.696184 5.672877 0.000000 16 H 2.822248 2.257931 4.508574 5.240750 3.859050 17 S 4.300525 4.962614 2.676105 3.464589 4.938273 18 O 3.414087 4.318585 2.885342 3.882833 3.735286 19 O 5.595879 6.322626 2.995998 3.424456 6.158264 16 17 18 19 16 H 0.000000 17 S 4.494220 0.000000 18 O 4.672555 1.697470 0.000000 19 O 5.818703 1.456266 2.611296 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 -0.334310 0.960173 -0.713308 2 6 0 1.070850 0.939911 -0.169977 3 6 0 1.526174 -0.428400 0.185930 4 6 0 0.401685 -1.457520 0.054254 5 6 0 -0.171387 -1.360973 -1.337211 6 1 0 -0.656191 1.954289 -1.071581 7 1 0 0.676778 -2.481375 0.376178 8 1 0 -0.277183 -2.260403 -1.925415 9 6 0 1.799445 2.049723 -0.021501 10 1 0 1.451244 3.035484 -0.291751 11 6 0 2.758443 -0.761734 0.569259 12 1 0 3.569282 -0.051785 0.660403 13 6 0 -0.541136 -0.126769 -1.716879 14 1 0 -1.002271 0.123703 -2.665249 15 1 0 3.050728 -1.771743 0.822160 16 1 0 2.804324 2.053537 0.376303 17 16 0 -1.368649 0.431097 0.766173 18 8 0 -0.613171 -1.069438 1.009177 19 8 0 -2.733943 0.271222 0.285420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6645663 0.9800568 0.8638990 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 351.2162186932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001089 0.000005 -0.000285 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) = -0.340878921458E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9990 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 -0.000029676 -0.000011446 -0.000108324 2 6 -0.000012798 0.000007445 0.000000795 3 6 -0.000024565 -0.000032784 -0.000008836 4 6 -0.000066643 0.000041314 0.000052896 5 6 0.000058119 -0.000063545 -0.000035126 6 1 0.000009938 -0.000001912 0.000013385 7 1 0.000017415 0.000019700 -0.000039296 8 1 -0.000013620 0.000003316 0.000009341 9 6 0.000002065 -0.000005861 -0.000000848 10 1 0.000004497 0.000009705 -0.000001698 11 6 0.000035582 0.000022173 0.000022092 12 1 0.000004761 -0.000002023 -0.000001766 13 6 -0.000034201 0.000046738 0.000026541 14 1 0.000026044 -0.000001031 -0.000013358 15 1 0.000002054 -0.000006239 -0.000001788 16 1 -0.000003445 0.000003688 0.000001361 17 16 0.000064339 0.000122461 0.000059180 18 8 -0.000066429 -0.000149869 -0.000000081 19 8 0.000026564 -0.000001829 0.000025529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149869 RMS 0.000040482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136057 RMS 0.000019515 Search for a local minimum. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 10 13 12 14 16 15 17 18 19 20 21 22 23 24 25 26 DE= -4.63D-07 DEPred=-3.31D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.24D-02 DXMaxT set to 2.67D-01 ITU= 0 1 1 1 1 0 1 -1 1 0 -1 0 0 -1 0 -1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00243 0.01389 0.01580 0.01765 0.01897 Eigenvalues --- 0.01987 0.02117 0.02192 0.02717 0.03115 Eigenvalues --- 0.04362 0.04593 0.04831 0.05466 0.06365 Eigenvalues --- 0.07300 0.07890 0.10645 0.11474 0.12167 Eigenvalues --- 0.13444 0.14855 0.15982 0.15994 0.16006 Eigenvalues --- 0.16041 0.16079 0.17525 0.19216 0.20851 Eigenvalues --- 0.24391 0.25012 0.25549 0.32847 0.33517 Eigenvalues --- 0.33978 0.34789 0.36900 0.37147 0.37195 Eigenvalues --- 0.37230 0.37258 0.38054 0.40075 0.40895 Eigenvalues --- 0.45029 0.45736 0.47028 0.55223 0.69333 Eigenvalues --- 0.76415 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-7.91047596D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.07422 -1.34425 -0.09167 0.61248 -0.25078 Iteration 1 RMS(Cart)= 0.00079660 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84722 0.00000 0.00002 0.00001 0.00003 2.84725 R2 2.08747 0.00000 0.00009 -0.00007 0.00002 2.08749 R3 2.82283 0.00001 0.00017 -0.00004 0.00013 2.82297 R4 3.55482 -0.00007 -0.00023 -0.00006 -0.00029 3.55453 R5 2.80690 -0.00001 -0.00009 0.00007 -0.00001 2.80689 R6 2.52445 -0.00001 -0.00003 0.00004 0.00001 2.52446 R7 2.89128 0.00001 0.00005 0.00001 0.00006 2.89134 R8 2.51876 0.00005 0.00004 0.00002 0.00006 2.51882 R9 2.84961 -0.00004 -0.00014 -0.00002 -0.00017 2.84944 R10 2.09375 0.00003 0.00005 0.00002 0.00007 2.09382 R11 2.73353 -0.00001 0.00024 -0.00010 0.00014 2.73367 R12 2.04069 0.00001 0.00008 -0.00001 0.00007 2.04075 R13 2.53823 -0.00003 -0.00003 0.00002 -0.00001 2.53822 R14 2.04056 -0.00001 -0.00006 0.00001 -0.00005 2.04051 R15 2.04234 0.00000 -0.00002 0.00001 -0.00001 2.04233 R16 2.04387 0.00000 0.00000 0.00000 0.00001 2.04388 R17 2.04362 0.00000 -0.00004 0.00000 -0.00003 2.04359 R18 2.04823 -0.00003 -0.00011 -0.00001 -0.00011 2.04812 R19 3.20775 -0.00014 -0.00066 -0.00014 -0.00080 3.20695 R20 2.75194 -0.00003 0.00004 -0.00004 0.00000 2.75194 A1 1.98320 0.00000 -0.00004 -0.00003 -0.00007 1.98314 A2 1.94080 0.00000 -0.00009 -0.00001 -0.00009 1.94070 A3 1.79815 0.00000 0.00007 0.00002 0.00009 1.79824 A4 1.97860 0.00000 -0.00009 0.00004 -0.00005 1.97856 A5 1.92621 0.00002 0.00014 0.00009 0.00023 1.92644 A6 1.82100 -0.00001 0.00004 -0.00013 -0.00009 1.82091 A7 1.96566 0.00000 0.00002 0.00005 0.00007 1.96573 A8 2.13834 0.00001 0.00004 -0.00001 0.00003 2.13837 A9 2.17912 -0.00001 -0.00007 -0.00004 -0.00010 2.17901 A10 1.95380 -0.00001 -0.00004 -0.00006 -0.00010 1.95370 A11 2.19284 0.00001 0.00008 0.00002 0.00010 2.19294 A12 2.13652 0.00000 -0.00004 0.00004 0.00000 2.13651 A13 1.89195 0.00000 -0.00025 -0.00005 -0.00029 1.89165 A14 1.99773 0.00000 0.00022 -0.00003 0.00018 1.99791 A15 1.85289 -0.00001 -0.00024 0.00002 -0.00021 1.85267 A16 2.00604 0.00002 0.00040 0.00003 0.00043 2.00647 A17 1.90218 -0.00001 0.00012 0.00001 0.00014 1.90232 A18 1.80319 0.00000 -0.00031 0.00002 -0.00029 1.80290 A19 2.07890 0.00001 -0.00006 0.00009 0.00003 2.07893 A20 2.00896 0.00002 0.00010 0.00001 0.00011 2.00907 A21 2.19492 -0.00002 -0.00004 -0.00010 -0.00014 2.19478 A22 2.15882 0.00000 -0.00005 0.00003 -0.00002 2.15880 A23 2.15430 0.00000 -0.00010 0.00003 -0.00007 2.15423 A24 1.97004 0.00000 0.00016 -0.00007 0.00009 1.97013 A25 2.15697 0.00000 -0.00007 0.00003 -0.00004 2.15694 A26 2.15400 0.00000 -0.00001 0.00002 0.00001 2.15401 A27 1.97221 0.00000 0.00008 -0.00005 0.00002 1.97224 A28 2.02706 -0.00001 -0.00009 0.00002 -0.00007 2.02699 A29 2.06985 0.00000 -0.00006 0.00001 -0.00005 2.06980 A30 2.18558 0.00001 0.00015 -0.00003 0.00012 2.18570 A31 1.68756 0.00002 -0.00009 0.00004 -0.00005 1.68751 A32 1.86162 -0.00003 -0.00027 0.00001 -0.00026 1.86136 A33 1.94708 -0.00001 0.00010 0.00012 0.00021 1.94730 A34 2.04306 0.00001 0.00033 0.00003 0.00037 2.04343 D1 -3.04706 0.00000 0.00059 0.00015 0.00074 -3.04632 D2 0.10663 0.00001 0.00073 0.00015 0.00088 0.10752 D3 -0.78954 0.00000 0.00035 0.00018 0.00053 -0.78901 D4 2.36415 0.00000 0.00050 0.00018 0.00068 2.36483 D5 1.15201 -0.00002 0.00039 0.00004 0.00044 1.15245 D6 -1.97748 -0.00001 0.00054 0.00004 0.00058 -1.97690 D7 0.88452 0.00001 0.00014 -0.00005 0.00010 0.88462 D8 -2.29498 0.00000 0.00029 -0.00013 0.00016 -2.29482 D9 -3.13872 0.00000 -0.00006 -0.00006 -0.00012 -3.13883 D10 -0.03503 -0.00001 0.00008 -0.00014 -0.00005 -0.03508 D11 -1.04241 0.00002 0.00008 -0.00001 0.00008 -1.04233 D12 2.06128 0.00001 0.00023 -0.00008 0.00014 2.06142 D13 -1.02192 0.00000 0.00047 0.00022 0.00069 -1.02122 D14 -3.02761 0.00001 0.00048 0.00008 0.00055 -3.02705 D15 3.13811 0.00000 0.00041 0.00020 0.00060 3.13871 D16 1.13241 0.00001 0.00041 0.00005 0.00046 1.13288 D17 1.00695 -0.00001 0.00042 0.00017 0.00059 1.00754 D18 -0.99874 0.00000 0.00042 0.00003 0.00045 -0.99829 D19 -0.10795 0.00000 -0.00065 -0.00023 -0.00088 -0.10883 D20 3.02604 0.00001 -0.00066 -0.00045 -0.00112 3.02493 D21 3.02121 0.00000 -0.00080 -0.00023 -0.00103 3.02018 D22 -0.12799 0.00000 -0.00081 -0.00046 -0.00127 -0.12925 D23 -0.01958 0.00000 0.00011 -0.00015 -0.00003 -0.01961 D24 3.12984 0.00000 0.00019 -0.00017 0.00002 3.12987 D25 3.13562 0.00000 0.00028 -0.00014 0.00013 3.13575 D26 0.00186 0.00000 0.00035 -0.00016 0.00019 0.00205 D27 0.94638 0.00000 0.00056 0.00017 0.00073 0.94711 D28 -3.07216 0.00002 0.00107 0.00014 0.00122 -3.07095 D29 -1.09501 0.00002 0.00066 0.00017 0.00083 -1.09418 D30 -2.18790 0.00000 0.00057 0.00039 0.00096 -2.18694 D31 0.07675 0.00002 0.00108 0.00036 0.00144 0.07819 D32 2.05390 0.00001 0.00067 0.00039 0.00106 2.05496 D33 -0.00124 0.00000 0.00002 0.00010 0.00012 -0.00112 D34 3.13971 -0.00001 -0.00021 0.00019 -0.00003 3.13969 D35 3.13200 0.00001 0.00001 -0.00015 -0.00014 3.13186 D36 -0.01023 0.00000 -0.00022 -0.00006 -0.00028 -0.01052 D37 2.25743 0.00000 0.00005 -0.00017 -0.00012 2.25731 D38 -0.91297 -0.00001 -0.00007 -0.00006 -0.00013 -0.91310 D39 -0.00260 -0.00001 -0.00035 -0.00011 -0.00047 -0.00307 D40 3.11019 -0.00002 -0.00048 0.00000 -0.00048 3.10971 D41 -2.01632 -0.00001 -0.00029 -0.00017 -0.00046 -2.01678 D42 1.09647 -0.00002 -0.00042 -0.00006 -0.00047 1.09599 D43 1.10809 0.00000 0.00053 0.00021 0.00074 1.10883 D44 -0.92642 0.00001 0.00088 0.00025 0.00113 -0.92529 D45 -3.06723 0.00000 0.00052 0.00020 0.00072 -3.06651 D46 -0.00148 0.00000 -0.00022 -0.00001 -0.00023 -0.00172 D47 -3.10233 0.00001 -0.00037 0.00007 -0.00030 -3.10263 D48 3.10910 -0.00001 -0.00035 0.00011 -0.00024 3.10885 D49 0.00825 -0.00001 -0.00050 0.00019 -0.00031 0.00794 D50 -0.06677 -0.00001 -0.00083 -0.00028 -0.00111 -0.06788 D51 1.86883 -0.00002 -0.00114 -0.00022 -0.00136 1.86747 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003249 0.001800 NO RMS Displacement 0.000797 0.001200 YES Predicted change in Energy=-9.292926D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.953262 1.712477 2.855413 2 6 0 -2.479353 1.578449 3.137851 3 6 0 -1.760954 2.875743 3.053136 4 6 0 -2.668773 4.000158 2.550592 5 6 0 -3.893133 4.051428 3.429203 6 1 0 -4.519972 0.776467 3.007007 7 1 0 -2.157375 4.972094 2.404020 8 1 0 -4.194423 4.996600 3.855937 9 6 0 -1.905369 0.404822 3.416669 10 1 0 -2.447118 -0.527173 3.478675 11 6 0 -0.483664 3.078857 3.375475 12 1 0 0.172318 2.300289 3.740613 13 6 0 -4.537409 2.882279 3.577854 14 1 0 -5.451178 2.739371 4.142886 15 1 0 0.004412 4.040754 3.297982 16 1 0 -0.848447 0.290233 3.611125 17 16 0 -3.993831 2.216563 1.043695 18 8 0 -3.066216 3.627838 1.210421 19 8 0 -5.381870 2.522509 0.726742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506699 0.000000 3 C 2.489677 1.485343 0.000000 4 C 2.641270 2.499085 1.530031 0.000000 5 C 2.409054 2.863439 2.463706 1.507860 0.000000 6 H 1.104653 2.196457 3.467170 3.745322 3.361034 7 H 3.748875 3.486976 2.230065 1.108003 2.216186 8 H 3.441609 3.891127 3.326304 2.241525 1.079921 9 C 2.493759 1.335888 2.501691 3.776150 4.153203 10 H 2.770010 2.133270 3.497390 4.626790 4.801769 11 C 3.765045 2.508079 1.332902 2.510763 3.545879 12 H 4.260224 2.813492 2.131035 3.518168 4.437494 13 C 1.493849 2.475716 2.825611 2.407639 1.343168 14 H 2.226175 3.345083 3.850183 3.444817 2.158320 15 H 4.613017 3.501097 2.129253 2.775997 3.899768 16 H 3.497679 2.131512 2.798014 4.266364 4.842499 17 S 1.880976 2.662015 3.075405 2.684721 3.011232 18 O 2.676090 2.873916 2.380117 1.446596 2.405455 19 O 2.688552 3.889640 4.318323 3.587585 3.443432 6 7 8 9 10 6 H 0.000000 7 H 4.852705 0.000000 8 H 4.316966 2.501645 0.000000 9 C 2.672469 4.684969 5.149481 0.000000 10 H 2.493726 5.610772 5.805813 1.079792 0.000000 11 C 4.661389 2.707282 4.204560 3.028763 4.107219 12 H 4.987765 3.788468 5.133403 2.830993 3.863237 13 C 2.181883 3.377836 2.159936 3.618205 4.000439 14 H 2.451604 4.342562 2.599395 4.307003 4.487300 15 H 5.586617 2.517913 4.342255 4.108693 5.187351 16 H 3.752530 5.009013 5.779739 1.080754 1.800401 17 S 2.491043 3.579945 3.959488 3.643499 3.981147 18 O 3.670347 2.014371 3.185140 4.074669 4.774136 19 O 2.998523 4.383046 4.162093 4.879176 5.048412 11 12 13 14 15 11 C 0.000000 12 H 1.081576 0.000000 13 C 4.063552 4.748341 0.000000 14 H 5.037894 5.654939 1.083816 0.000000 15 H 1.081421 1.803700 4.695587 5.671943 0.000000 16 H 2.822237 2.258109 4.508687 5.240820 3.858995 17 S 4.301398 4.963586 2.675932 3.464415 4.939174 18 O 3.414442 4.318838 2.885309 3.882882 3.735929 19 O 5.596225 6.323117 2.995227 3.423723 6.158602 16 17 18 19 16 H 0.000000 17 S 4.493984 0.000000 18 O 4.671348 1.697046 0.000000 19 O 5.818475 1.456267 2.611121 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 -0.334497 0.959816 -0.713594 2 6 0 1.070640 0.939939 -0.170144 3 6 0 1.526382 -0.428195 0.185878 4 6 0 0.401798 -1.457401 0.055328 5 6 0 -0.171269 -1.361688 -1.336101 6 1 0 -0.656285 1.953711 -1.072595 7 1 0 0.676598 -2.480989 0.378474 8 1 0 -0.277115 -2.261484 -1.923803 9 6 0 1.798910 2.049947 -0.021480 10 1 0 1.450452 3.035605 -0.291678 11 6 0 2.759029 -0.761435 0.568185 12 1 0 3.569931 -0.051429 0.658391 13 6 0 -0.541054 -0.127769 -1.716629 14 1 0 -1.001939 0.122175 -2.665191 15 1 0 3.051520 -1.771334 0.821215 16 1 0 2.803753 2.053923 0.376395 17 16 0 -1.368953 0.431344 0.765827 18 8 0 -0.612761 -1.068130 1.010198 19 8 0 -2.733902 0.270509 0.284415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649933 0.9800884 0.8638816 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 351.2244651866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000220 -0.000005 -0.000075 Ang= 0.03 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) = -0.340880890991E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9990 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 -0.000015461 -0.000008721 -0.000022677 2 6 -0.000000545 -0.000008174 0.000000666 3 6 0.000019652 0.000006490 0.000000204 4 6 -0.000019535 0.000006305 0.000014729 5 6 0.000018073 -0.000000079 -0.000017611 6 1 0.000010225 0.000004181 0.000003073 7 1 0.000001635 0.000001875 -0.000003461 8 1 -0.000003643 -0.000004069 0.000008096 9 6 -0.000005962 0.000012363 0.000002932 10 1 0.000002898 -0.000002305 0.000000542 11 6 -0.000009184 -0.000002913 -0.000001309 12 1 0.000002139 0.000001649 0.000000048 13 6 -0.000000472 0.000001379 -0.000000120 14 1 0.000000081 0.000003020 -0.000003766 15 1 0.000001688 -0.000000809 0.000001463 16 1 0.000000414 -0.000003689 -0.000000765 17 16 0.000006592 0.000030210 0.000016577 18 8 -0.000014771 -0.000036624 -0.000002383 19 8 0.000006178 -0.000000088 0.000003762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036624 RMS 0.000010304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029739 RMS 0.000004766 Search for a local minimum. Step number 27 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 11 10 13 12 14 16 15 17 18 19 20 21 22 23 24 25 26 27 DE= -1.97D-07 DEPred=-9.29D-08 R= 2.12D+00 Trust test= 2.12D+00 RLast= 4.97D-03 DXMaxT set to 2.67D-01 ITU= 0 0 1 1 1 1 0 1 -1 1 0 -1 0 0 -1 0 -1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00254 0.01204 0.01586 0.01777 0.01892 Eigenvalues --- 0.01989 0.02083 0.02184 0.02609 0.03098 Eigenvalues --- 0.04369 0.04604 0.04741 0.05349 0.06445 Eigenvalues --- 0.07160 0.07781 0.10655 0.11144 0.12089 Eigenvalues --- 0.13581 0.14939 0.15880 0.15995 0.16006 Eigenvalues --- 0.16047 0.16061 0.17611 0.19339 0.20739 Eigenvalues --- 0.23737 0.24766 0.25190 0.29341 0.33486 Eigenvalues --- 0.33790 0.34321 0.36938 0.37143 0.37196 Eigenvalues --- 0.37230 0.37266 0.37882 0.39674 0.41068 Eigenvalues --- 0.44896 0.45622 0.46527 0.52918 0.69574 Eigenvalues --- 0.76110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.30406 -0.36381 0.00624 0.08101 -0.02751 Iteration 1 RMS(Cart)= 0.00010653 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84725 0.00000 0.00001 0.00001 0.00002 2.84727 R2 2.08749 -0.00001 -0.00001 -0.00002 -0.00003 2.08746 R3 2.82297 0.00000 0.00003 -0.00002 0.00002 2.82298 R4 3.55453 -0.00002 -0.00009 0.00001 -0.00008 3.55445 R5 2.80689 0.00001 0.00001 0.00001 0.00002 2.80691 R6 2.52446 -0.00001 0.00000 -0.00002 -0.00001 2.52445 R7 2.89134 0.00000 0.00002 -0.00001 0.00001 2.89136 R8 2.51882 -0.00001 0.00001 -0.00002 -0.00001 2.51881 R9 2.84944 -0.00002 -0.00005 -0.00002 -0.00007 2.84937 R10 2.09382 0.00000 0.00001 0.00001 0.00001 2.09383 R11 2.73367 0.00000 0.00005 0.00001 0.00006 2.73373 R12 2.04075 0.00000 0.00002 0.00000 0.00001 2.04077 R13 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R14 2.04051 0.00000 -0.00001 0.00001 0.00000 2.04051 R15 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R16 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R17 2.04359 0.00000 -0.00001 0.00000 0.00000 2.04359 R18 2.04812 0.00000 -0.00003 0.00001 -0.00002 2.04810 R19 3.20695 -0.00003 -0.00023 -0.00001 -0.00023 3.20672 R20 2.75194 -0.00001 -0.00001 0.00000 0.00000 2.75194 A1 1.98314 0.00000 -0.00002 -0.00003 -0.00005 1.98309 A2 1.94070 0.00000 -0.00007 0.00001 -0.00006 1.94064 A3 1.79824 0.00000 0.00010 0.00000 0.00010 1.79834 A4 1.97856 0.00000 0.00000 0.00003 0.00003 1.97858 A5 1.92644 0.00000 0.00004 0.00003 0.00007 1.92651 A6 1.82091 -0.00001 -0.00004 -0.00004 -0.00008 1.82083 A7 1.96573 0.00000 0.00002 0.00002 0.00004 1.96577 A8 2.13837 0.00000 0.00000 0.00000 0.00000 2.13837 A9 2.17901 0.00000 -0.00002 -0.00001 -0.00003 2.17898 A10 1.95370 -0.00001 -0.00002 -0.00002 -0.00004 1.95366 A11 2.19294 0.00000 0.00003 -0.00001 0.00002 2.19296 A12 2.13651 0.00000 -0.00001 0.00003 0.00002 2.13653 A13 1.89165 0.00000 -0.00002 0.00000 -0.00002 1.89164 A14 1.99791 0.00000 0.00004 -0.00001 0.00003 1.99793 A15 1.85267 0.00000 -0.00010 0.00001 -0.00009 1.85258 A16 2.00647 0.00000 0.00008 -0.00001 0.00008 2.00655 A17 1.90232 -0.00001 0.00003 -0.00001 0.00002 1.90234 A18 1.80290 0.00000 -0.00005 0.00002 -0.00003 1.80287 A19 2.07893 0.00001 0.00001 0.00005 0.00006 2.07899 A20 2.00907 0.00000 0.00003 -0.00001 0.00003 2.00909 A21 2.19478 -0.00001 -0.00005 -0.00004 -0.00009 2.19469 A22 2.15880 0.00000 0.00000 0.00002 0.00002 2.15882 A23 2.15423 0.00000 -0.00001 0.00002 0.00001 2.15424 A24 1.97013 0.00000 0.00002 -0.00004 -0.00003 1.97010 A25 2.15694 0.00000 0.00000 0.00002 0.00001 2.15695 A26 2.15401 0.00000 0.00000 0.00001 0.00001 2.15402 A27 1.97224 0.00000 0.00000 -0.00003 -0.00002 1.97221 A28 2.02699 0.00000 -0.00002 0.00002 -0.00001 2.02698 A29 2.06980 0.00000 -0.00001 0.00002 0.00001 2.06981 A30 2.18570 0.00000 0.00003 -0.00004 0.00000 2.18570 A31 1.68751 0.00001 0.00001 -0.00001 0.00000 1.68751 A32 1.86136 0.00000 -0.00006 0.00000 -0.00006 1.86130 A33 1.94730 0.00000 0.00008 -0.00002 0.00007 1.94736 A34 2.04343 0.00000 0.00007 0.00002 0.00009 2.04352 D1 -3.04632 0.00000 -0.00001 0.00006 0.00005 -3.04627 D2 0.10752 0.00000 -0.00008 0.00003 -0.00005 0.10747 D3 -0.78901 0.00000 -0.00009 0.00008 -0.00001 -0.78902 D4 2.36483 0.00000 -0.00016 0.00005 -0.00011 2.36472 D5 1.15245 -0.00001 -0.00011 0.00004 -0.00008 1.15237 D6 -1.97690 -0.00001 -0.00018 0.00001 -0.00017 -1.97707 D7 0.88462 0.00000 0.00007 -0.00006 0.00001 0.88462 D8 -2.29482 0.00000 0.00011 -0.00011 -0.00001 -2.29482 D9 -3.13883 0.00000 -0.00002 -0.00007 -0.00009 -3.13893 D10 -0.03508 0.00000 0.00002 -0.00012 -0.00010 -0.03519 D11 -1.04233 0.00000 0.00001 -0.00005 -0.00004 -1.04237 D12 2.06142 0.00000 0.00005 -0.00010 -0.00005 2.06137 D13 -1.02122 0.00000 0.00019 0.00004 0.00024 -1.02099 D14 -3.02705 0.00000 0.00012 0.00007 0.00018 -3.02687 D15 3.13871 0.00000 0.00014 0.00007 0.00020 3.13891 D16 1.13288 0.00000 0.00006 0.00009 0.00015 1.13303 D17 1.00754 0.00000 0.00014 0.00004 0.00018 1.00772 D18 -0.99829 0.00000 0.00006 0.00007 0.00013 -0.99816 D19 -0.10883 0.00000 0.00008 -0.00006 0.00001 -0.10882 D20 3.02493 0.00000 0.00006 -0.00009 -0.00003 3.02490 D21 3.02018 0.00000 0.00015 -0.00004 0.00011 3.02029 D22 -0.12925 0.00000 0.00013 -0.00006 0.00007 -0.12918 D23 -0.01961 0.00000 0.00006 0.00001 0.00006 -0.01955 D24 3.12987 0.00000 0.00001 0.00001 0.00002 3.12989 D25 3.13575 0.00000 -0.00002 -0.00003 -0.00005 3.13571 D26 0.00205 0.00000 -0.00007 -0.00002 -0.00009 0.00196 D27 0.94711 0.00000 -0.00003 0.00005 0.00002 0.94713 D28 -3.07095 0.00000 0.00011 0.00003 0.00013 -3.07081 D29 -1.09418 0.00000 0.00000 0.00005 0.00005 -1.09412 D30 -2.18694 0.00000 -0.00001 0.00007 0.00006 -2.18689 D31 0.07819 0.00000 0.00012 0.00005 0.00017 0.07836 D32 2.05496 0.00000 0.00001 0.00007 0.00009 2.05505 D33 -0.00112 0.00000 0.00007 -0.00002 0.00005 -0.00107 D34 3.13969 0.00000 0.00006 -0.00002 0.00004 3.13973 D35 3.13186 0.00000 0.00005 -0.00005 0.00001 3.13187 D36 -0.01052 0.00000 0.00004 -0.00004 0.00000 -0.01052 D37 2.25731 0.00000 -0.00004 -0.00005 -0.00010 2.25721 D38 -0.91310 0.00000 -0.00001 -0.00003 -0.00005 -0.91315 D39 -0.00307 0.00000 -0.00015 -0.00003 -0.00018 -0.00325 D40 3.10971 0.00000 -0.00011 -0.00001 -0.00013 3.10958 D41 -2.01678 0.00000 -0.00015 -0.00005 -0.00020 -2.01699 D42 1.09599 0.00000 -0.00012 -0.00003 -0.00015 1.09584 D43 1.10883 0.00000 0.00020 0.00005 0.00024 1.10908 D44 -0.92529 0.00000 0.00025 0.00005 0.00030 -0.92499 D45 -3.06651 0.00000 0.00017 0.00005 0.00021 -3.06630 D46 -0.00172 0.00000 -0.00003 0.00003 0.00000 -0.00172 D47 -3.10263 0.00000 -0.00008 0.00009 0.00001 -3.10262 D48 3.10885 0.00000 0.00001 0.00006 0.00006 3.10892 D49 0.00794 0.00000 -0.00004 0.00011 0.00007 0.00802 D50 -0.06788 0.00000 -0.00025 -0.00006 -0.00030 -0.06819 D51 1.86747 0.00000 -0.00029 -0.00007 -0.00036 1.86711 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000482 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-1.133745D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5067 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1047 -DE/DX = 0.0 ! ! R3 R(1,13) 1.4938 -DE/DX = 0.0 ! ! R4 R(1,17) 1.881 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4853 -DE/DX = 0.0 ! ! R6 R(2,9) 1.3359 -DE/DX = 0.0 ! ! R7 R(3,4) 1.53 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5079 -DE/DX = 0.0 ! ! R10 R(4,7) 1.108 -DE/DX = 0.0 ! ! R11 R(4,18) 1.4466 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0799 -DE/DX = 0.0 ! ! R13 R(5,13) 1.3432 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0798 -DE/DX = 0.0 ! ! R15 R(9,16) 1.0808 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0814 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0838 -DE/DX = 0.0 ! ! R19 R(17,18) 1.697 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.6255 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.1941 -DE/DX = 0.0 ! ! A3 A(2,1,17) 103.0318 -DE/DX = 0.0 ! ! A4 A(6,1,13) 113.3629 -DE/DX = 0.0 ! ! A5 A(6,1,17) 110.3768 -DE/DX = 0.0 ! ! A6 A(13,1,17) 104.3303 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6281 -DE/DX = 0.0 ! ! A8 A(1,2,9) 122.5196 -DE/DX = 0.0 ! ! A9 A(3,2,9) 124.8482 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9389 -DE/DX = 0.0 ! ! A11 A(2,3,11) 125.6463 -DE/DX = 0.0 ! ! A12 A(4,3,11) 122.4132 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.3838 -DE/DX = 0.0 ! ! A14 A(3,4,7) 114.4718 -DE/DX = 0.0 ! ! A15 A(3,4,18) 106.1504 -DE/DX = 0.0 ! ! A16 A(5,4,7) 114.9625 -DE/DX = 0.0 ! ! A17 A(5,4,18) 108.9948 -DE/DX = 0.0 ! ! A18 A(7,4,18) 103.2985 -DE/DX = 0.0 ! ! A19 A(4,5,8) 119.114 -DE/DX = 0.0 ! ! A20 A(4,5,13) 115.1111 -DE/DX = 0.0 ! ! A21 A(8,5,13) 125.7517 -DE/DX = 0.0 ! ! A22 A(2,9,10) 123.6902 -DE/DX = 0.0 ! ! A23 A(2,9,16) 123.4282 -DE/DX = 0.0 ! ! A24 A(10,9,16) 112.8802 -DE/DX = 0.0 ! ! A25 A(3,11,12) 123.5834 -DE/DX = 0.0 ! ! A26 A(3,11,15) 123.4158 -DE/DX = 0.0 ! ! A27 A(12,11,15) 113.0008 -DE/DX = 0.0 ! ! A28 A(1,13,5) 116.138 -DE/DX = 0.0 ! ! A29 A(1,13,14) 118.591 -DE/DX = 0.0 ! ! A30 A(5,13,14) 125.2315 -DE/DX = 0.0 ! ! A31 A(1,17,18) 96.6871 -DE/DX = 0.0 ! ! A32 A(1,17,19) 106.6482 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5719 -DE/DX = 0.0 ! ! A34 A(4,18,17) 117.0797 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.5413 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 6.1604 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -45.207 -DE/DX = 0.0 ! ! D4 D(13,1,2,9) 135.4947 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 66.0303 -DE/DX = 0.0 ! ! D6 D(17,1,2,9) -113.268 -DE/DX = 0.0 ! ! D7 D(2,1,13,5) 50.6848 -DE/DX = 0.0 ! ! D8 D(2,1,13,14) -131.4834 -DE/DX = 0.0 ! ! D9 D(6,1,13,5) -179.8419 -DE/DX = 0.0 ! ! D10 D(6,1,13,14) -2.0101 -DE/DX = 0.0 ! ! D11 D(17,1,13,5) -59.7214 -DE/DX = 0.0 ! ! D12 D(17,1,13,14) 118.1105 -DE/DX = 0.0 ! ! D13 D(2,1,17,18) -58.5118 -DE/DX = 0.0 ! ! D14 D(2,1,17,19) -173.4375 -DE/DX = 0.0 ! ! D15 D(6,1,17,18) 179.8348 -DE/DX = 0.0 ! ! D16 D(6,1,17,19) 64.9091 -DE/DX = 0.0 ! ! D17 D(13,1,17,18) 57.7281 -DE/DX = 0.0 ! ! D18 D(13,1,17,19) -57.1976 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -6.2356 -DE/DX = 0.0 ! ! D20 D(1,2,3,11) 173.3154 -DE/DX = 0.0 ! ! D21 D(9,2,3,4) 173.0434 -DE/DX = 0.0 ! ! D22 D(9,2,3,11) -7.4055 -DE/DX = 0.0 ! ! D23 D(1,2,9,10) -1.1238 -DE/DX = 0.0 ! ! D24 D(1,2,9,16) 179.3282 -DE/DX = 0.0 ! ! D25 D(3,2,9,10) 179.6654 -DE/DX = 0.0 ! ! D26 D(3,2,9,16) 0.1174 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 54.2653 -DE/DX = 0.0 ! ! D28 D(2,3,4,7) -175.9522 -DE/DX = 0.0 ! ! D29 D(2,3,4,18) -62.6917 -DE/DX = 0.0 ! ! D30 D(11,3,4,5) -125.3025 -DE/DX = 0.0 ! ! D31 D(11,3,4,7) 4.48 -DE/DX = 0.0 ! ! D32 D(11,3,4,18) 117.7405 -DE/DX = 0.0 ! ! D33 D(2,3,11,12) -0.0643 -DE/DX = 0.0 ! ! D34 D(2,3,11,15) 179.8908 -DE/DX = 0.0 ! ! D35 D(4,3,11,12) 179.4424 -DE/DX = 0.0 ! ! D36 D(4,3,11,15) -0.6025 -DE/DX = 0.0 ! ! D37 D(3,4,5,8) 129.3342 -DE/DX = 0.0 ! ! D38 D(3,4,5,13) -52.3168 -DE/DX = 0.0 ! ! D39 D(7,4,5,8) -0.1757 -DE/DX = 0.0 ! ! D40 D(7,4,5,13) 178.1733 -DE/DX = 0.0 ! ! D41 D(18,4,5,8) -115.5532 -DE/DX = 0.0 ! ! D42 D(18,4,5,13) 62.7958 -DE/DX = 0.0 ! ! D43 D(3,4,18,17) 63.5316 -DE/DX = 0.0 ! ! D44 D(5,4,18,17) -53.0153 -DE/DX = 0.0 ! ! D45 D(7,4,18,17) -175.6982 -DE/DX = 0.0 ! ! D46 D(4,5,13,1) -0.0984 -DE/DX = 0.0 ! ! D47 D(4,5,13,14) -177.7676 -DE/DX = 0.0 ! ! D48 D(8,5,13,1) 178.1243 -DE/DX = 0.0 ! ! D49 D(8,5,13,14) 0.455 -DE/DX = 0.0 ! ! D50 D(1,17,18,4) -3.8894 -DE/DX = 0.0 ! ! D51 D(19,17,18,4) 106.9982 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.953262 1.712477 2.855413 2 6 0 -2.479353 1.578449 3.137851 3 6 0 -1.760954 2.875743 3.053136 4 6 0 -2.668773 4.000158 2.550592 5 6 0 -3.893133 4.051428 3.429203 6 1 0 -4.519972 0.776467 3.007007 7 1 0 -2.157375 4.972094 2.404020 8 1 0 -4.194423 4.996600 3.855937 9 6 0 -1.905369 0.404822 3.416669 10 1 0 -2.447118 -0.527173 3.478675 11 6 0 -0.483664 3.078857 3.375475 12 1 0 0.172318 2.300289 3.740613 13 6 0 -4.537409 2.882279 3.577854 14 1 0 -5.451178 2.739371 4.142886 15 1 0 0.004412 4.040754 3.297982 16 1 0 -0.848447 0.290233 3.611125 17 16 0 -3.993831 2.216563 1.043695 18 8 0 -3.066216 3.627838 1.210421 19 8 0 -5.381870 2.522509 0.726742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506699 0.000000 3 C 2.489677 1.485343 0.000000 4 C 2.641270 2.499085 1.530031 0.000000 5 C 2.409054 2.863439 2.463706 1.507860 0.000000 6 H 1.104653 2.196457 3.467170 3.745322 3.361034 7 H 3.748875 3.486976 2.230065 1.108003 2.216186 8 H 3.441609 3.891127 3.326304 2.241525 1.079921 9 C 2.493759 1.335888 2.501691 3.776150 4.153203 10 H 2.770010 2.133270 3.497390 4.626790 4.801769 11 C 3.765045 2.508079 1.332902 2.510763 3.545879 12 H 4.260224 2.813492 2.131035 3.518168 4.437494 13 C 1.493849 2.475716 2.825611 2.407639 1.343168 14 H 2.226175 3.345083 3.850183 3.444817 2.158320 15 H 4.613017 3.501097 2.129253 2.775997 3.899768 16 H 3.497679 2.131512 2.798014 4.266364 4.842499 17 S 1.880976 2.662015 3.075405 2.684721 3.011232 18 O 2.676090 2.873916 2.380117 1.446596 2.405455 19 O 2.688552 3.889640 4.318323 3.587585 3.443432 6 7 8 9 10 6 H 0.000000 7 H 4.852705 0.000000 8 H 4.316966 2.501645 0.000000 9 C 2.672469 4.684969 5.149481 0.000000 10 H 2.493726 5.610772 5.805813 1.079792 0.000000 11 C 4.661389 2.707282 4.204560 3.028763 4.107219 12 H 4.987765 3.788468 5.133403 2.830993 3.863237 13 C 2.181883 3.377836 2.159936 3.618205 4.000439 14 H 2.451604 4.342562 2.599395 4.307003 4.487300 15 H 5.586617 2.517913 4.342255 4.108693 5.187351 16 H 3.752530 5.009013 5.779739 1.080754 1.800401 17 S 2.491043 3.579945 3.959488 3.643499 3.981147 18 O 3.670347 2.014371 3.185140 4.074669 4.774136 19 O 2.998523 4.383046 4.162093 4.879176 5.048412 11 12 13 14 15 11 C 0.000000 12 H 1.081576 0.000000 13 C 4.063552 4.748341 0.000000 14 H 5.037894 5.654939 1.083816 0.000000 15 H 1.081421 1.803700 4.695587 5.671943 0.000000 16 H 2.822237 2.258109 4.508687 5.240820 3.858995 17 S 4.301398 4.963586 2.675932 3.464415 4.939174 18 O 3.414442 4.318838 2.885309 3.882882 3.735929 19 O 5.596225 6.323117 2.995227 3.423723 6.158602 16 17 18 19 16 H 0.000000 17 S 4.493984 0.000000 18 O 4.671348 1.697046 0.000000 19 O 5.818475 1.456267 2.611121 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 -0.334497 0.959816 -0.713594 2 6 0 1.070640 0.939939 -0.170144 3 6 0 1.526382 -0.428195 0.185878 4 6 0 0.401798 -1.457401 0.055328 5 6 0 -0.171269 -1.361688 -1.336101 6 1 0 -0.656285 1.953711 -1.072595 7 1 0 0.676598 -2.480989 0.378474 8 1 0 -0.277115 -2.261484 -1.923803 9 6 0 1.798910 2.049947 -0.021480 10 1 0 1.450452 3.035605 -0.291678 11 6 0 2.759029 -0.761435 0.568185 12 1 0 3.569931 -0.051429 0.658391 13 6 0 -0.541054 -0.127769 -1.716629 14 1 0 -1.001939 0.122175 -2.665191 15 1 0 3.051520 -1.771334 0.821215 16 1 0 2.803753 2.053923 0.376395 17 16 0 -1.368953 0.431344 0.765827 18 8 0 -0.612761 -1.068130 1.010198 19 8 0 -2.733902 0.270509 0.284415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649933 0.9800884 0.8638816 ********************************************************************** 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 -- -1.17485 -1.11399 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90434 -0.86733 -0.80177 -0.78429 -0.71286 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61299 -0.60074 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47775 -0.47414 -0.45598 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01177 -0.00286 0.01384 0.03073 0.04615 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18446 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20261 0.20496 0.20581 0.20898 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22625 Alpha virt. eigenvalues -- 0.22677 0.23117 0.26574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.422801 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.909723 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047471 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.838380 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.269291 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818498 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 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 C 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 H 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850709 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830688 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.384535 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.838192 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320816 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840581 13 C 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 H 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 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 C 4.062035 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845602 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841008 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834865 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812554 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572704 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 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659546 Mulliken charges: 1 1 C -0.422801 2 C 0.090277 3 C -0.047471 4 C 0.161620 5 C -0.269291 6 H 0.181502 7 H 0.149291 8 H 0.169312 9 C -0.384535 10 H 0.161808 11 C -0.320816 12 H 0.159419 13 C -0.062035 14 H 0.154398 15 H 0.158992 16 H 0.165135 17 S 1.187446 18 O -0.572704 19 O -0.659546 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.241299 2 C 0.090277 3 C -0.047471 4 C 0.310910 5 C -0.099979 9 C -0.057591 11 C -0.002405 13 C 0.092362 17 S 1.187446 18 O -0.572704 19 O -0.659546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1137 Z= -0.5411 Tot= 3.8599 N-N= 3.512244651866D+02 E-N=-6.304187957073D+02 KE=-3.450281384282D+01 1|1| IMPERIAL COLLEGE-CHWS-127|FOpt|RPM6|ZDO|C8H8O2S1|OHC15|24-Jan-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-3.9532615033,1.7124774652,2.8554130286|C,-2.47935 28235,1.5784491903,3.137851392|C,-1.7609536202,2.8757425076,3.05313625 47|C,-2.6687727578,4.0001577305,2.5505918403|C,-3.8931326294,4.0514278 498,3.4292029498|H,-4.5199718946,0.776466675,3.0070065254|H,-2.1573748 152,4.9720935771,2.4040203454|H,-4.1944233002,4.9966001646,3.855937250 2|C,-1.9053691239,0.4048222911,3.4166692687|H,-2.4471178331,-0.5271725 675,3.4786747212|C,-0.4836637637,3.0788566356,3.3754746868|H,0.1723184 259,2.3002892871,3.7406132688|C,-4.5374094645,2.8822786578,3.577853872 9|H,-5.4511783488,2.7393710573,4.1428864202|H,0.0044124117,4.040754369 5,3.2979818615|H,-0.8484465601,0.2902326678,3.6111248584|S,-3.99383142 02,2.2165633263,1.0436951454|O,-3.0662156842,3.6278384714,1.2104213546 |O,-5.381869575,2.5225091335,0.7267417451||Version=EM64W-G09RevD.01|St ate=1-A|HF=-0.0340881|RMSD=4.104e-009|RMSF=1.030e-005|Dipole=1.0559364 ,-0.5379384,0.9496055|PG=C01 [X(C8H8O2S1)]||@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 13:35:57 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.9532615033,1.7124774652,2.8554130286 C,0,-2.4793528235,1.5784491903,3.137851392 C,0,-1.7609536202,2.8757425076,3.0531362547 C,0,-2.6687727578,4.0001577305,2.5505918403 C,0,-3.8931326294,4.0514278498,3.4292029498 H,0,-4.5199718946,0.776466675,3.0070065254 H,0,-2.1573748152,4.9720935771,2.4040203454 H,0,-4.1944233002,4.9966001646,3.8559372502 C,0,-1.9053691239,0.4048222911,3.4166692687 H,0,-2.4471178331,-0.5271725675,3.4786747212 C,0,-0.4836637637,3.0788566356,3.3754746868 H,0,0.1723184259,2.3002892871,3.7406132688 C,0,-4.5374094645,2.8822786578,3.5778538729 H,0,-5.4511783488,2.7393710573,4.1428864202 H,0,0.0044124117,4.0407543695,3.2979818615 H,0,-0.8484465601,0.2902326678,3.6111248584 S,0,-3.9938314202,2.2165633263,1.0436951454 O,0,-3.0662156842,3.6278384714,1.2104213546 O,0,-5.381869575,2.5225091335,0.7267417451 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5067 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.1047 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.4938 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.881 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4853 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.3359 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.53 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.3329 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5079 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.108 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.4466 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0799 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.3432 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0798 calculate D2E/DX2 analytically ! ! R15 R(9,16) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0838 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.697 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4563 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.6255 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 111.1941 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 103.0318 calculate D2E/DX2 analytically ! ! A4 A(6,1,13) 113.3629 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 110.3768 calculate D2E/DX2 analytically ! ! A6 A(13,1,17) 104.3303 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.6281 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 122.5196 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 124.8482 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.9389 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 125.6463 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 122.4132 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 108.3838 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 114.4718 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 106.1504 calculate D2E/DX2 analytically ! ! A16 A(5,4,7) 114.9625 calculate D2E/DX2 analytically ! ! A17 A(5,4,18) 108.9948 calculate D2E/DX2 analytically ! ! A18 A(7,4,18) 103.2985 calculate D2E/DX2 analytically ! ! A19 A(4,5,8) 119.114 calculate D2E/DX2 analytically ! ! A20 A(4,5,13) 115.1111 calculate D2E/DX2 analytically ! ! A21 A(8,5,13) 125.7517 calculate D2E/DX2 analytically ! ! A22 A(2,9,10) 123.6902 calculate D2E/DX2 analytically ! ! A23 A(2,9,16) 123.4282 calculate D2E/DX2 analytically ! ! A24 A(10,9,16) 112.8802 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 123.5834 calculate D2E/DX2 analytically ! ! A26 A(3,11,15) 123.4158 calculate D2E/DX2 analytically ! ! A27 A(12,11,15) 113.0008 calculate D2E/DX2 analytically ! ! A28 A(1,13,5) 116.138 calculate D2E/DX2 analytically ! ! A29 A(1,13,14) 118.591 calculate D2E/DX2 analytically ! ! A30 A(5,13,14) 125.2315 calculate D2E/DX2 analytically ! ! A31 A(1,17,18) 96.6871 calculate D2E/DX2 analytically ! ! A32 A(1,17,19) 106.6482 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.5719 calculate D2E/DX2 analytically ! ! A34 A(4,18,17) 117.0797 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -174.5413 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 6.1604 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -45.207 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,9) 135.4947 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 66.0303 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,9) -113.268 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,5) 50.6848 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,14) -131.4834 calculate D2E/DX2 analytically ! ! D9 D(6,1,13,5) -179.8419 calculate D2E/DX2 analytically ! ! D10 D(6,1,13,14) -2.0101 calculate D2E/DX2 analytically ! ! D11 D(17,1,13,5) -59.7214 calculate D2E/DX2 analytically ! ! D12 D(17,1,13,14) 118.1105 calculate D2E/DX2 analytically ! ! D13 D(2,1,17,18) -58.5118 calculate D2E/DX2 analytically ! ! D14 D(2,1,17,19) -173.4375 calculate D2E/DX2 analytically ! ! D15 D(6,1,17,18) 179.8348 calculate D2E/DX2 analytically ! ! D16 D(6,1,17,19) 64.9091 calculate D2E/DX2 analytically ! ! D17 D(13,1,17,18) 57.7281 calculate D2E/DX2 analytically ! ! D18 D(13,1,17,19) -57.1976 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -6.2356 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,11) 173.3154 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,4) 173.0434 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,11) -7.4055 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,10) -1.1238 calculate D2E/DX2 analytically ! ! D24 D(1,2,9,16) 179.3282 calculate D2E/DX2 analytically ! ! D25 D(3,2,9,10) 179.6654 calculate D2E/DX2 analytically ! ! D26 D(3,2,9,16) 0.1174 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,5) 54.2653 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,7) -175.9522 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,18) -62.6917 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,5) -125.3025 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,7) 4.48 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,18) 117.7405 calculate D2E/DX2 analytically ! ! D33 D(2,3,11,12) -0.0643 calculate D2E/DX2 analytically ! ! D34 D(2,3,11,15) 179.8908 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,12) 179.4424 calculate D2E/DX2 analytically ! ! D36 D(4,3,11,15) -0.6025 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,8) 129.3342 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,13) -52.3168 calculate D2E/DX2 analytically ! ! D39 D(7,4,5,8) -0.1757 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,13) 178.1733 calculate D2E/DX2 analytically ! ! D41 D(18,4,5,8) -115.5532 calculate D2E/DX2 analytically ! ! D42 D(18,4,5,13) 62.7958 calculate D2E/DX2 analytically ! ! D43 D(3,4,18,17) 63.5316 calculate D2E/DX2 analytically ! ! D44 D(5,4,18,17) -53.0153 calculate D2E/DX2 analytically ! ! D45 D(7,4,18,17) -175.6982 calculate D2E/DX2 analytically ! ! D46 D(4,5,13,1) -0.0984 calculate D2E/DX2 analytically ! ! D47 D(4,5,13,14) -177.7676 calculate D2E/DX2 analytically ! ! D48 D(8,5,13,1) 178.1243 calculate D2E/DX2 analytically ! ! D49 D(8,5,13,14) 0.455 calculate D2E/DX2 analytically ! ! D50 D(1,17,18,4) -3.8894 calculate D2E/DX2 analytically ! ! D51 D(19,17,18,4) 106.9982 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 -3.953262 1.712477 2.855413 2 6 0 -2.479353 1.578449 3.137851 3 6 0 -1.760954 2.875743 3.053136 4 6 0 -2.668773 4.000158 2.550592 5 6 0 -3.893133 4.051428 3.429203 6 1 0 -4.519972 0.776467 3.007007 7 1 0 -2.157375 4.972094 2.404020 8 1 0 -4.194423 4.996600 3.855937 9 6 0 -1.905369 0.404822 3.416669 10 1 0 -2.447118 -0.527173 3.478675 11 6 0 -0.483664 3.078857 3.375475 12 1 0 0.172318 2.300289 3.740613 13 6 0 -4.537409 2.882279 3.577854 14 1 0 -5.451178 2.739371 4.142886 15 1 0 0.004412 4.040754 3.297982 16 1 0 -0.848447 0.290233 3.611125 17 16 0 -3.993831 2.216563 1.043695 18 8 0 -3.066216 3.627838 1.210421 19 8 0 -5.381870 2.522509 0.726742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506699 0.000000 3 C 2.489677 1.485343 0.000000 4 C 2.641270 2.499085 1.530031 0.000000 5 C 2.409054 2.863439 2.463706 1.507860 0.000000 6 H 1.104653 2.196457 3.467170 3.745322 3.361034 7 H 3.748875 3.486976 2.230065 1.108003 2.216186 8 H 3.441609 3.891127 3.326304 2.241525 1.079921 9 C 2.493759 1.335888 2.501691 3.776150 4.153203 10 H 2.770010 2.133270 3.497390 4.626790 4.801769 11 C 3.765045 2.508079 1.332902 2.510763 3.545879 12 H 4.260224 2.813492 2.131035 3.518168 4.437494 13 C 1.493849 2.475716 2.825611 2.407639 1.343168 14 H 2.226175 3.345083 3.850183 3.444817 2.158320 15 H 4.613017 3.501097 2.129253 2.775997 3.899768 16 H 3.497679 2.131512 2.798014 4.266364 4.842499 17 S 1.880976 2.662015 3.075405 2.684721 3.011232 18 O 2.676090 2.873916 2.380117 1.446596 2.405455 19 O 2.688552 3.889640 4.318323 3.587585 3.443432 6 7 8 9 10 6 H 0.000000 7 H 4.852705 0.000000 8 H 4.316966 2.501645 0.000000 9 C 2.672469 4.684969 5.149481 0.000000 10 H 2.493726 5.610772 5.805813 1.079792 0.000000 11 C 4.661389 2.707282 4.204560 3.028763 4.107219 12 H 4.987765 3.788468 5.133403 2.830993 3.863237 13 C 2.181883 3.377836 2.159936 3.618205 4.000439 14 H 2.451604 4.342562 2.599395 4.307003 4.487300 15 H 5.586617 2.517913 4.342255 4.108693 5.187351 16 H 3.752530 5.009013 5.779739 1.080754 1.800401 17 S 2.491043 3.579945 3.959488 3.643499 3.981147 18 O 3.670347 2.014371 3.185140 4.074669 4.774136 19 O 2.998523 4.383046 4.162093 4.879176 5.048412 11 12 13 14 15 11 C 0.000000 12 H 1.081576 0.000000 13 C 4.063552 4.748341 0.000000 14 H 5.037894 5.654939 1.083816 0.000000 15 H 1.081421 1.803700 4.695587 5.671943 0.000000 16 H 2.822237 2.258109 4.508687 5.240820 3.858995 17 S 4.301398 4.963586 2.675932 3.464415 4.939174 18 O 3.414442 4.318838 2.885309 3.882882 3.735929 19 O 5.596225 6.323117 2.995227 3.423723 6.158602 16 17 18 19 16 H 0.000000 17 S 4.493984 0.000000 18 O 4.671348 1.697046 0.000000 19 O 5.818475 1.456267 2.611121 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 -0.334497 0.959816 -0.713594 2 6 0 1.070640 0.939939 -0.170144 3 6 0 1.526382 -0.428195 0.185878 4 6 0 0.401798 -1.457401 0.055328 5 6 0 -0.171269 -1.361688 -1.336101 6 1 0 -0.656285 1.953711 -1.072595 7 1 0 0.676598 -2.480989 0.378474 8 1 0 -0.277115 -2.261484 -1.923803 9 6 0 1.798910 2.049947 -0.021480 10 1 0 1.450452 3.035605 -0.291678 11 6 0 2.759029 -0.761435 0.568185 12 1 0 3.569931 -0.051429 0.658391 13 6 0 -0.541054 -0.127769 -1.716629 14 1 0 -1.001939 0.122175 -2.665191 15 1 0 3.051520 -1.771334 0.821215 16 1 0 2.803753 2.053923 0.376395 17 16 0 -1.368953 0.431344 0.765827 18 8 0 -0.612761 -1.068130 1.010198 19 8 0 -2.733902 0.270509 0.284415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649933 0.9800884 0.8638816 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 351.2244651866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\1_Endo_Product_PM6Opt.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) = -0.340880890961E-01 A.U. after 2 cycles NFock= 1 Conv=0.78D-09 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17485 -1.11399 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90434 -0.86733 -0.80177 -0.78429 -0.71286 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61299 -0.60074 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47775 -0.47414 -0.45598 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01177 -0.00286 0.01384 0.03073 0.04615 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18446 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20261 0.20496 0.20581 0.20898 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22625 Alpha virt. eigenvalues -- 0.22677 0.23117 0.26574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.422801 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.909723 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047471 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.838380 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.269291 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818498 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 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 C 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 H 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850709 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830688 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.384535 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.838192 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320816 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840581 13 C 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 H 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 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 C 4.062035 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845602 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841008 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834865 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812554 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572704 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 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659546 Mulliken charges: 1 1 C -0.422801 2 C 0.090277 3 C -0.047471 4 C 0.161620 5 C -0.269291 6 H 0.181502 7 H 0.149291 8 H 0.169312 9 C -0.384535 10 H 0.161808 11 C -0.320816 12 H 0.159419 13 C -0.062035 14 H 0.154398 15 H 0.158992 16 H 0.165135 17 S 1.187446 18 O -0.572704 19 O -0.659546 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.241299 2 C 0.090277 3 C -0.047471 4 C 0.310911 5 C -0.099979 9 C -0.057591 11 C -0.002405 13 C 0.092362 17 S 1.187446 18 O -0.572704 19 O -0.659546 APT charges: 1 1 C -0.587262 2 C 0.227654 3 C -0.057851 4 C 0.368101 5 C -0.387656 6 H 0.174013 7 H 0.105457 8 H 0.204247 9 C -0.514725 10 H 0.210537 11 C -0.411191 12 H 0.174680 13 C 0.005116 14 H 0.172486 15 H 0.206530 16 H 0.186281 17 S 1.476257 18 O -0.777549 19 O -0.775113 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.413249 2 C 0.227654 3 C -0.057851 4 C 0.473558 5 C -0.183408 9 C -0.117906 11 C -0.029981 13 C 0.177602 17 S 1.476257 18 O -0.777549 19 O -0.775113 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1137 Z= -0.5411 Tot= 3.8599 N-N= 3.512244651866D+02 E-N=-6.304187957187D+02 KE=-3.450281384183D+01 Exact polarizability: 118.137 -7.061 107.600 5.887 -8.029 57.170 Approx polarizability: 88.054 -8.804 85.176 7.794 -8.357 44.208 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 --- -0.3245 -0.1801 -0.1008 1.0747 1.4830 2.2362 Low frequencies --- 61.5237 114.7361 173.0963 Diagonal vibrational polarizability: 21.1025558 26.0347491 22.2827749 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 -- 61.5237 114.7361 173.0963 Red. masses -- 3.9450 6.6746 5.4259 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3072 3.4181 5.5019 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.03 0.02 0.11 0.15 -0.02 -0.03 0.12 2 6 -0.01 -0.01 0.05 0.07 0.02 0.03 -0.01 0.02 0.09 3 6 0.03 -0.02 -0.04 0.02 0.00 0.01 0.01 0.03 0.10 4 6 -0.01 0.01 0.09 -0.03 0.06 0.05 0.03 0.00 0.10 5 6 -0.02 -0.06 0.09 -0.09 0.13 0.07 0.20 0.00 0.03 6 1 0.06 -0.03 -0.10 0.04 0.14 0.22 -0.06 -0.03 0.14 7 1 -0.03 0.02 0.16 -0.07 0.03 0.00 0.06 0.01 0.12 8 1 -0.04 -0.09 0.14 -0.15 0.15 0.05 0.35 0.03 -0.03 9 6 -0.09 0.01 0.26 0.22 -0.05 -0.19 0.06 0.01 -0.18 10 1 -0.11 0.03 0.34 0.28 -0.03 -0.22 0.06 -0.02 -0.28 11 6 0.10 -0.06 -0.30 0.02 -0.08 -0.06 0.10 0.02 -0.21 12 1 0.13 -0.08 -0.45 0.06 -0.12 -0.08 0.12 0.03 -0.37 13 6 0.03 -0.07 0.02 -0.03 0.16 0.10 0.13 -0.01 0.06 14 1 0.04 -0.11 0.00 -0.03 0.21 0.12 0.20 0.01 0.03 15 1 0.13 -0.07 -0.38 -0.03 -0.10 -0.09 0.17 0.02 -0.30 16 1 -0.13 0.02 0.36 0.28 -0.13 -0.36 0.11 0.03 -0.30 17 16 -0.03 0.05 -0.04 -0.11 -0.03 0.02 -0.10 -0.08 0.04 18 8 0.02 0.10 0.09 0.06 0.10 0.13 -0.15 -0.12 -0.05 19 8 0.00 -0.02 -0.10 0.01 -0.31 -0.26 -0.10 0.25 -0.05 4 5 6 A A A Frequencies -- 217.0959 288.5291 300.3997 Red. masses -- 6.8236 8.0438 3.0539 Frc consts -- 0.1895 0.3945 0.1624 IR Inten -- 19.7650 10.7064 2.0108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.06 0.03 0.04 -0.03 0.03 0.03 -0.04 2 6 -0.01 0.01 0.04 -0.02 0.11 0.03 0.00 0.02 -0.01 3 6 -0.04 0.00 0.07 -0.18 0.08 0.10 -0.04 0.01 0.02 4 6 -0.07 0.04 0.06 -0.14 -0.01 0.09 -0.01 -0.01 0.03 5 6 0.18 0.04 -0.05 -0.07 0.00 0.06 -0.08 -0.02 0.05 6 1 0.05 0.02 -0.10 -0.08 0.01 -0.03 0.05 0.03 -0.06 7 1 -0.13 0.03 0.10 -0.01 0.00 0.02 0.04 0.00 0.03 8 1 0.36 0.04 -0.10 -0.13 -0.01 0.10 -0.20 -0.04 0.10 9 6 0.06 -0.03 -0.05 -0.12 0.19 -0.07 0.19 -0.11 0.08 10 1 0.13 -0.03 -0.12 -0.20 0.11 -0.26 0.41 -0.03 0.10 11 6 -0.03 -0.10 -0.08 -0.16 -0.06 -0.11 0.04 0.25 -0.04 12 1 0.04 -0.17 -0.15 -0.06 -0.16 -0.22 -0.09 0.42 -0.16 13 6 0.23 0.03 -0.11 0.08 0.02 -0.02 -0.06 -0.02 0.03 14 1 0.47 0.04 -0.23 0.22 0.03 -0.08 -0.15 -0.06 0.07 15 1 -0.09 -0.13 -0.13 -0.23 -0.10 -0.16 0.27 0.33 0.01 16 1 0.06 -0.07 -0.04 -0.15 0.35 0.01 0.16 -0.34 0.16 17 16 -0.03 0.13 -0.05 0.20 0.03 0.06 0.02 0.01 -0.03 18 8 -0.13 0.05 -0.05 -0.23 -0.23 0.03 -0.12 -0.09 -0.07 19 8 -0.11 -0.29 0.34 0.29 -0.11 -0.15 0.01 -0.05 0.02 7 8 9 A A A Frequencies -- 349.0422 362.3070 394.3685 Red. masses -- 3.9296 4.6302 2.7056 Frc consts -- 0.2821 0.3581 0.2479 IR Inten -- 8.4838 12.1470 5.3251 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.05 0.11 0.04 -0.08 -0.08 0.01 -0.04 2 6 0.07 0.00 0.03 0.11 0.16 -0.03 -0.06 0.11 -0.10 3 6 0.11 0.02 0.05 0.02 0.13 -0.01 -0.06 0.12 -0.06 4 6 0.10 0.04 0.00 0.05 0.07 0.03 0.03 0.05 0.02 5 6 0.06 -0.02 0.02 -0.17 -0.02 0.13 0.16 -0.03 -0.03 6 1 0.14 0.01 -0.04 0.05 0.03 -0.05 -0.18 -0.04 -0.08 7 1 0.09 0.05 0.06 0.20 0.10 0.00 0.09 0.08 0.08 8 1 0.05 -0.02 0.03 -0.51 -0.10 0.30 0.42 -0.02 -0.08 9 6 -0.04 0.08 -0.02 0.11 0.16 0.02 0.12 -0.03 0.07 10 1 -0.16 0.03 -0.05 0.13 0.17 0.01 0.37 0.09 0.20 11 6 0.09 -0.12 0.03 -0.05 -0.11 0.00 -0.13 -0.07 -0.02 12 1 0.18 -0.23 0.05 0.12 -0.32 0.04 0.03 -0.26 -0.04 13 6 -0.23 -0.06 0.16 0.05 0.00 0.00 -0.07 -0.08 0.02 14 1 -0.63 -0.12 0.34 0.04 -0.04 -0.01 -0.18 -0.16 0.06 15 1 -0.03 -0.17 -0.01 -0.29 -0.20 -0.01 -0.37 -0.13 0.05 16 1 -0.04 0.22 -0.03 0.08 0.15 0.10 0.11 -0.33 0.13 17 16 -0.01 0.09 -0.03 -0.02 -0.14 -0.11 0.00 -0.02 0.05 18 8 -0.12 -0.04 -0.20 0.00 -0.07 0.02 0.02 0.01 0.01 19 8 0.00 -0.08 0.00 -0.12 0.04 0.12 0.03 0.00 -0.04 10 11 12 A A A Frequencies -- 445.7048 470.3624 529.7119 Red. masses -- 3.3173 3.8515 3.1602 Frc consts -- 0.3883 0.5020 0.5225 IR Inten -- 15.1826 4.2983 20.8937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.06 -0.03 0.08 -0.09 -0.05 0.09 0.12 2 6 -0.14 0.01 0.21 0.01 -0.11 -0.17 -0.03 0.02 0.05 3 6 -0.08 0.03 0.21 0.05 -0.04 0.05 -0.07 -0.04 -0.13 4 6 0.03 -0.02 -0.02 -0.02 0.04 0.14 0.00 -0.14 0.04 5 6 0.02 0.04 -0.02 0.09 0.22 0.07 0.05 -0.02 0.05 6 1 0.02 0.04 -0.09 0.01 0.14 0.06 -0.01 0.08 0.05 7 1 0.03 -0.04 -0.11 -0.05 -0.01 -0.01 0.05 -0.12 0.04 8 1 0.06 0.05 -0.04 0.32 0.22 0.01 0.16 0.07 -0.12 9 6 0.00 -0.05 -0.04 -0.08 -0.08 0.01 -0.01 0.02 -0.01 10 1 0.24 -0.09 -0.48 -0.13 -0.08 0.06 -0.23 0.08 0.51 11 6 -0.02 -0.03 -0.04 0.07 -0.02 0.02 -0.10 0.02 -0.01 12 1 -0.06 -0.01 0.21 0.18 -0.08 -0.47 -0.15 0.06 0.02 13 6 -0.11 0.01 -0.01 -0.12 0.12 -0.05 0.03 0.01 0.18 14 1 -0.28 -0.06 0.05 -0.21 0.01 -0.03 0.05 0.03 0.17 15 1 0.08 -0.12 -0.53 -0.02 0.06 0.48 -0.09 0.04 0.06 16 1 -0.08 -0.09 0.19 -0.13 -0.04 0.13 0.21 -0.04 -0.58 17 16 0.06 -0.02 -0.10 0.04 -0.06 -0.08 0.05 0.03 -0.14 18 8 0.12 0.03 0.04 -0.05 -0.08 0.13 0.06 -0.05 0.03 19 8 0.02 0.03 0.02 -0.01 0.02 0.03 -0.01 0.02 0.03 13 14 15 A A A Frequencies -- 559.9945 609.5941 615.3899 Red. masses -- 2.6954 2.2221 1.6006 Frc consts -- 0.4980 0.4865 0.3571 IR Inten -- 8.0588 10.7182 7.3156 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.02 0.01 0.03 -0.12 -0.01 0.01 -0.06 0.01 2 6 0.16 0.02 -0.03 0.05 0.02 0.03 -0.01 0.02 0.10 3 6 -0.10 -0.06 -0.01 0.04 0.02 0.01 -0.03 0.02 0.10 4 6 -0.11 -0.07 -0.03 -0.07 0.09 0.00 -0.03 0.04 -0.03 5 6 0.07 -0.03 -0.10 0.00 0.02 -0.07 -0.03 -0.03 -0.06 6 1 0.17 -0.01 0.02 0.05 -0.10 -0.01 0.02 -0.06 0.00 7 1 -0.19 -0.08 0.00 0.00 0.07 -0.11 -0.07 0.03 -0.02 8 1 0.32 0.04 -0.26 0.22 -0.02 -0.06 -0.06 -0.05 -0.01 9 6 0.05 0.11 0.01 0.05 0.04 0.01 0.02 0.01 0.00 10 1 0.00 0.01 -0.34 -0.14 0.09 0.45 -0.11 0.05 0.29 11 6 -0.08 0.05 -0.03 0.04 0.01 0.01 0.00 0.01 -0.01 12 1 -0.18 0.19 -0.17 -0.05 0.07 0.40 0.15 -0.08 -0.60 13 6 -0.06 -0.02 0.07 -0.09 -0.03 -0.12 -0.02 -0.02 -0.04 14 1 -0.27 0.02 0.17 -0.12 0.02 -0.08 -0.09 0.02 0.00 15 1 0.08 0.13 0.07 0.15 -0.06 -0.38 -0.11 0.10 0.48 16 1 -0.10 0.37 0.36 0.23 0.00 -0.44 0.17 -0.03 -0.39 17 16 -0.01 -0.04 -0.01 -0.01 0.03 -0.01 0.02 -0.04 0.00 18 8 0.00 0.06 0.08 -0.03 -0.10 0.14 0.00 0.09 -0.03 19 8 -0.03 0.00 0.03 -0.02 0.00 0.00 0.02 0.00 0.01 16 17 18 A A A Frequencies -- 629.4399 699.4803 752.7854 Red. masses -- 2.6755 3.4262 4.6451 Frc consts -- 0.6245 0.9877 1.5509 IR Inten -- 58.2751 41.8748 4.2455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.08 -0.13 -0.15 0.23 0.06 0.07 -0.15 2 6 0.00 0.02 0.04 -0.01 0.02 0.02 -0.12 0.04 0.34 3 6 0.01 0.03 0.01 0.09 0.03 -0.11 0.11 -0.07 -0.35 4 6 0.03 -0.02 -0.04 -0.08 0.11 0.03 -0.02 0.03 0.02 5 6 -0.04 -0.03 -0.06 -0.06 -0.02 -0.02 0.05 0.03 0.02 6 1 -0.02 -0.06 0.02 -0.25 -0.12 0.34 0.19 0.05 -0.26 7 1 0.20 -0.04 -0.24 -0.10 0.14 0.12 -0.05 0.05 0.11 8 1 -0.02 -0.02 -0.07 0.27 -0.02 -0.08 0.09 0.00 0.06 9 6 0.02 0.02 0.00 0.01 0.00 0.01 0.02 0.00 -0.03 10 1 0.19 -0.02 -0.32 0.24 -0.02 -0.33 0.10 -0.07 -0.41 11 6 0.01 0.00 0.00 0.05 0.01 0.02 0.02 0.00 0.03 12 1 0.17 -0.13 -0.46 0.08 -0.04 0.14 0.02 0.00 0.01 13 6 0.00 -0.02 -0.02 -0.04 -0.02 0.01 0.00 0.00 -0.05 14 1 0.11 0.09 -0.04 0.31 0.21 -0.08 -0.31 -0.19 0.05 15 1 -0.17 0.06 0.47 -0.03 -0.01 0.05 -0.09 0.07 0.45 16 1 -0.10 0.02 0.32 -0.12 -0.04 0.38 0.03 0.07 -0.06 17 16 -0.04 0.12 -0.02 0.08 -0.04 -0.10 -0.01 -0.02 0.03 18 8 0.11 -0.19 0.07 -0.09 0.09 0.00 -0.08 -0.03 0.07 19 8 -0.05 0.01 -0.02 0.04 0.01 0.02 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 819.6579 841.1186 860.3333 Red. masses -- 2.2650 3.9837 1.9118 Frc consts -- 0.8966 1.6605 0.8337 IR Inten -- 11.3749 4.8981 7.3632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.13 -0.10 -0.04 -0.13 0.01 0.09 0.03 -0.02 2 6 -0.02 0.08 0.00 0.07 0.04 0.06 0.02 -0.10 0.03 3 6 0.07 -0.04 0.06 -0.06 -0.07 -0.04 -0.03 0.08 -0.01 4 6 -0.08 -0.08 -0.02 0.08 -0.13 0.11 0.01 0.13 -0.01 5 6 -0.11 -0.07 -0.01 -0.03 0.16 0.21 -0.08 -0.03 0.03 6 1 -0.07 0.07 -0.23 -0.04 -0.11 0.09 0.34 0.06 -0.12 7 1 -0.14 -0.10 -0.04 0.03 -0.15 0.08 0.22 0.17 -0.02 8 1 0.51 0.09 -0.37 0.43 0.12 0.16 0.51 0.01 -0.13 9 6 0.02 0.08 0.00 0.09 0.08 0.03 -0.01 -0.11 0.01 10 1 0.16 0.15 0.08 -0.03 0.03 -0.04 -0.30 -0.22 -0.07 11 6 0.13 -0.04 0.04 -0.09 -0.03 -0.02 -0.06 0.06 -0.03 12 1 0.13 -0.03 -0.01 -0.24 0.17 -0.07 0.05 -0.08 0.02 13 6 -0.06 -0.03 0.07 -0.15 0.00 -0.19 -0.04 -0.02 0.06 14 1 0.48 -0.01 -0.20 0.31 -0.09 -0.41 0.39 0.10 -0.11 15 1 0.21 -0.01 0.07 0.11 0.06 0.05 -0.27 -0.02 -0.07 16 1 0.04 -0.05 -0.02 0.10 0.27 -0.03 -0.01 0.15 -0.05 17 16 0.00 -0.01 0.01 -0.01 0.02 0.02 -0.01 -0.01 0.01 18 8 0.00 0.00 0.00 0.08 0.01 -0.15 0.03 -0.02 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 930.1196 947.8058 965.3882 Red. masses -- 1.7853 1.5816 1.5878 Frc consts -- 0.9100 0.8371 0.8719 IR Inten -- 7.6568 4.3816 1.9330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.00 -0.11 0.06 -0.02 0.06 -0.03 -0.01 2 6 0.02 0.00 0.00 0.04 0.00 0.01 -0.01 0.00 0.01 3 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 4 6 0.00 0.17 -0.03 0.00 -0.05 -0.01 0.03 -0.02 -0.01 5 6 0.04 -0.03 -0.02 0.05 -0.01 -0.04 0.12 0.03 -0.05 6 1 -0.13 0.03 -0.03 -0.25 0.02 0.04 0.26 0.00 -0.12 7 1 0.13 0.16 -0.07 -0.08 -0.06 0.02 -0.02 -0.02 0.01 8 1 -0.10 -0.16 0.21 -0.30 -0.04 0.06 -0.49 -0.03 0.16 9 6 0.04 -0.01 0.02 0.12 -0.05 0.05 -0.04 0.03 -0.02 10 1 -0.13 -0.07 -0.05 -0.42 -0.24 -0.13 0.17 0.10 0.06 11 6 -0.04 -0.13 0.01 0.03 0.06 0.00 -0.01 0.01 -0.01 12 1 -0.42 0.40 -0.18 0.20 -0.18 0.08 0.00 -0.01 0.01 13 6 -0.01 -0.04 0.03 -0.04 -0.02 -0.01 -0.14 -0.01 0.06 14 1 0.16 -0.06 -0.06 0.14 -0.09 -0.12 0.64 0.18 -0.26 15 1 0.55 0.12 0.12 -0.24 -0.06 -0.06 -0.04 0.00 0.01 16 1 0.03 0.19 0.00 0.10 0.57 -0.03 -0.03 -0.22 0.01 17 16 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 18 8 0.02 -0.02 0.00 -0.02 0.01 0.03 -0.03 0.01 0.03 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1027.2644 1030.3059 1041.7798 Red. masses -- 3.5220 1.3596 1.3570 Frc consts -- 2.1898 0.8504 0.8677 IR Inten -- 105.0164 35.2110 108.4747 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 2 6 -0.03 0.01 0.00 0.02 -0.01 -0.05 0.00 0.00 -0.01 3 6 -0.01 0.05 0.01 -0.01 0.00 0.02 0.01 0.00 -0.05 4 6 0.29 -0.11 -0.15 0.01 0.00 0.00 0.02 -0.01 0.01 5 6 -0.07 0.00 0.02 0.00 -0.01 0.00 -0.01 -0.01 -0.01 6 1 -0.17 -0.07 0.10 -0.06 0.02 0.10 -0.03 0.02 0.08 7 1 0.52 0.07 0.03 0.02 0.00 0.00 0.06 0.03 0.11 8 1 0.13 0.27 -0.45 0.01 0.00 -0.01 0.00 0.01 -0.04 9 6 0.03 -0.03 -0.01 -0.06 0.02 0.15 -0.02 0.00 0.04 10 1 -0.14 -0.06 0.06 0.24 -0.08 -0.60 0.07 -0.03 -0.19 11 6 -0.03 -0.07 -0.02 0.01 -0.01 -0.05 -0.04 0.02 0.15 12 1 -0.20 0.16 -0.04 -0.06 0.04 0.20 0.15 -0.10 -0.63 13 6 0.00 0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 14 1 0.09 0.07 -0.03 0.02 0.00 -0.01 0.01 0.04 -0.01 15 1 0.18 0.06 0.15 -0.05 0.04 0.20 0.19 -0.10 -0.62 16 1 -0.01 0.11 0.05 0.24 -0.09 -0.61 0.07 -0.03 -0.19 17 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.18 0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 19 8 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1069.4336 1076.8081 1086.2954 Red. masses -- 1.7461 4.2304 1.6114 Frc consts -- 1.1766 2.8901 1.1203 IR Inten -- 36.4272 179.9047 54.2253 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.00 0.06 0.07 -0.02 0.06 0.05 -0.02 2 6 -0.01 0.00 0.01 0.03 -0.03 0.04 0.01 -0.02 0.03 3 6 0.00 0.02 0.01 -0.02 -0.03 0.00 -0.01 -0.03 0.00 4 6 0.03 -0.05 0.14 0.00 0.04 -0.06 0.01 0.01 -0.07 5 6 -0.03 -0.07 -0.13 0.01 -0.03 0.03 0.02 -0.03 0.03 6 1 0.04 0.21 0.37 -0.23 0.21 0.65 -0.27 0.21 0.75 7 1 0.24 0.19 0.70 -0.15 -0.01 -0.04 0.00 -0.06 -0.26 8 1 -0.03 -0.11 -0.05 0.17 -0.18 0.22 0.14 -0.15 0.19 9 6 0.00 0.00 -0.02 -0.04 0.01 -0.04 -0.02 0.01 -0.02 10 1 -0.02 0.01 0.06 0.10 0.08 0.10 0.05 0.05 0.08 11 6 0.00 -0.02 -0.02 0.00 0.03 -0.01 0.00 0.02 0.00 12 1 -0.07 0.05 0.10 0.06 -0.05 0.02 0.05 -0.05 -0.01 13 6 -0.05 0.00 -0.09 -0.03 -0.04 -0.02 -0.02 -0.03 -0.01 14 1 -0.05 0.33 0.00 0.09 -0.20 -0.11 0.07 -0.27 -0.12 15 1 0.05 0.03 0.10 -0.13 -0.02 -0.01 -0.09 -0.02 -0.02 16 1 -0.03 -0.01 0.05 -0.05 -0.19 0.05 -0.03 -0.10 0.04 17 16 -0.01 0.00 0.00 0.17 0.02 0.05 -0.06 0.01 -0.02 18 8 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 19 8 0.01 0.00 0.00 -0.34 -0.04 -0.11 0.12 0.01 0.04 31 32 33 A A A Frequencies -- 1115.4171 1146.6183 1192.4430 Red. masses -- 1.7666 1.1694 1.2258 Frc consts -- 1.2950 0.9059 1.0269 IR Inten -- 89.0433 1.9901 3.3095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 0.12 0.06 0.02 -0.01 -0.01 0.01 -0.01 2 6 0.04 -0.02 -0.02 -0.05 0.03 -0.02 0.04 -0.02 0.02 3 6 -0.02 -0.03 0.01 0.00 -0.03 0.00 -0.01 -0.04 -0.01 4 6 0.07 -0.03 -0.04 0.07 -0.01 0.03 -0.08 -0.03 0.05 5 6 -0.01 -0.03 -0.01 -0.02 -0.01 -0.02 0.02 0.01 -0.01 6 1 0.72 0.24 -0.21 -0.27 -0.13 -0.13 -0.22 -0.10 -0.12 7 1 0.08 -0.05 -0.16 -0.25 -0.17 -0.24 0.85 0.11 -0.36 8 1 0.20 -0.28 0.32 0.25 -0.29 0.39 -0.01 -0.06 0.09 9 6 -0.01 0.03 0.01 0.01 -0.01 0.00 -0.01 0.02 -0.01 10 1 0.13 0.07 -0.02 -0.07 -0.04 -0.02 0.06 0.04 0.02 11 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 12 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 0.04 13 6 0.01 -0.03 -0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 14 1 -0.11 -0.08 -0.05 -0.01 0.63 0.17 -0.03 0.12 0.04 15 1 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 -0.02 0.00 -0.01 16 1 0.00 -0.01 0.00 0.00 0.05 -0.01 0.00 -0.05 0.01 17 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 8 -0.05 0.03 0.04 -0.01 0.00 0.01 -0.01 0.04 -0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1198.3134 1229.9983 1262.9894 Red. masses -- 1.9581 2.0934 1.8205 Frc consts -- 1.6566 1.8660 1.7109 IR Inten -- 21.0609 8.1412 42.5991 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.01 -0.04 0.03 -0.02 0.13 0.11 0.16 2 6 -0.11 0.06 -0.04 0.04 -0.03 0.03 0.00 0.01 0.00 3 6 0.07 0.17 -0.02 -0.02 -0.08 -0.02 0.02 0.06 -0.01 4 6 -0.09 -0.09 0.07 0.14 0.10 0.21 0.02 -0.03 0.04 5 6 0.02 -0.02 0.01 -0.04 -0.05 -0.07 -0.02 0.01 -0.05 6 1 0.41 0.23 0.34 -0.01 0.05 0.06 -0.41 -0.28 -0.42 7 1 0.04 -0.22 -0.57 -0.19 -0.23 -0.59 -0.06 -0.06 -0.02 8 1 -0.08 0.03 -0.06 -0.22 0.27 -0.51 0.00 -0.02 -0.01 9 6 0.02 -0.05 0.01 -0.01 0.02 -0.01 -0.02 -0.02 -0.01 10 1 -0.21 -0.13 -0.06 0.12 0.07 0.04 -0.22 -0.12 -0.08 11 6 0.01 -0.07 0.02 -0.03 0.02 -0.01 -0.01 -0.02 0.00 12 1 -0.10 0.11 -0.04 -0.07 0.06 0.00 -0.04 0.04 -0.01 13 6 -0.01 -0.03 -0.02 0.01 -0.04 -0.01 -0.04 -0.02 -0.07 14 1 -0.01 0.03 0.01 0.00 -0.06 -0.02 0.02 -0.53 -0.22 15 1 0.30 0.06 0.05 -0.20 -0.05 -0.06 0.07 0.02 0.01 16 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 -0.29 0.04 17 16 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.03 -0.02 -0.01 0.02 -0.01 -0.01 0.01 0.01 19 8 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.2942 1313.6615 1330.6955 Red. masses -- 2.1601 2.4578 1.2078 Frc consts -- 2.1884 2.4990 1.2600 IR Inten -- 13.9974 7.3220 18.6944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 0.02 -0.10 -0.04 -0.09 0.05 0.02 0.04 2 6 0.10 -0.06 0.04 0.15 -0.10 0.07 -0.07 -0.01 -0.02 3 6 0.03 0.07 0.00 0.08 0.17 -0.01 0.03 -0.01 0.01 4 6 -0.05 0.00 -0.08 -0.01 -0.08 0.04 -0.02 -0.01 -0.01 5 6 0.07 -0.03 0.16 -0.04 0.01 -0.09 0.01 0.00 0.01 6 1 -0.15 0.00 -0.06 -0.12 -0.03 -0.02 -0.07 -0.05 -0.06 7 1 -0.10 0.00 0.00 -0.12 -0.11 -0.05 0.07 0.03 0.03 8 1 -0.20 0.29 -0.35 0.15 -0.26 0.32 -0.01 0.02 -0.02 9 6 -0.02 0.02 -0.01 -0.02 0.01 -0.01 -0.02 -0.05 0.00 10 1 -0.09 -0.04 -0.04 0.01 0.00 0.00 0.46 0.17 0.16 11 6 0.00 -0.01 0.00 0.00 -0.03 0.01 0.04 -0.01 0.01 12 1 -0.16 0.20 -0.09 -0.39 0.47 -0.18 -0.24 0.33 -0.12 13 6 -0.02 -0.13 -0.11 0.02 0.09 0.08 -0.01 -0.01 -0.02 14 1 -0.07 0.63 0.14 0.00 -0.13 0.00 0.00 -0.04 -0.02 15 1 -0.16 -0.05 -0.03 -0.35 -0.13 -0.07 -0.39 -0.16 -0.08 16 1 -0.02 -0.29 0.04 0.00 -0.26 0.03 -0.01 0.57 -0.08 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.2176 1734.3031 1790.7672 Red. masses -- 1.4358 8.5854 9.7852 Frc consts -- 1.5422 15.2146 18.4884 IR Inten -- 48.4771 12.5700 9.0871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.01 0.05 -0.01 -0.05 -0.02 -0.02 2 6 0.07 -0.09 0.04 0.00 -0.02 0.00 0.37 0.53 0.08 3 6 -0.01 0.11 -0.02 0.01 0.01 0.00 -0.24 0.00 -0.07 4 6 0.01 -0.02 0.01 0.02 -0.04 0.00 0.01 -0.01 0.01 5 6 0.00 0.00 0.00 -0.17 0.52 -0.21 0.00 0.01 0.00 6 1 -0.16 -0.06 -0.07 0.07 0.08 0.22 0.10 0.04 0.05 7 1 -0.15 -0.06 -0.04 0.07 0.09 0.19 -0.02 -0.03 0.01 8 1 0.00 -0.01 0.00 0.05 0.22 0.22 0.00 0.01 0.01 9 6 -0.05 -0.04 -0.01 0.00 0.01 0.00 -0.29 -0.43 -0.06 10 1 0.47 0.17 0.16 0.00 0.01 0.00 0.10 -0.25 0.08 11 6 -0.07 0.00 -0.02 -0.01 0.00 0.00 0.20 -0.05 0.06 12 1 0.22 -0.34 0.12 0.00 0.00 0.00 0.08 0.08 0.01 13 6 0.00 0.00 -0.01 0.15 -0.55 0.12 -0.01 -0.02 0.00 14 1 -0.01 0.04 0.01 0.11 -0.02 0.30 0.00 0.02 0.00 15 1 0.51 0.21 0.10 0.00 0.00 0.00 -0.01 -0.12 0.02 16 1 -0.02 0.37 -0.06 0.00 -0.01 0.00 -0.26 0.01 -0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 0.01 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 -- 1804.9537 2706.3390 2719.9155 Red. masses -- 9.9169 1.0677 1.0705 Frc consts -- 19.0352 4.6075 4.6662 IR Inten -- 0.7797 56.5117 41.8881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.02 -0.06 0.02 2 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.60 -0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.02 -0.01 0.02 -0.07 0.02 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.03 0.05 0.01 -0.01 0.04 -0.02 -0.28 0.85 -0.30 7 1 0.09 0.02 0.02 -0.26 0.91 -0.27 0.01 -0.05 0.01 8 1 0.00 -0.02 -0.01 0.00 -0.05 -0.03 0.00 0.02 0.01 9 6 -0.09 -0.16 -0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 10 1 0.00 -0.10 0.01 0.00 0.00 0.00 0.06 -0.21 0.05 11 6 -0.48 0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.21 -0.19 -0.03 -0.05 -0.03 -0.01 -0.03 -0.02 0.00 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.05 -0.03 0.10 15 1 -0.09 0.26 -0.07 0.03 -0.08 0.02 0.01 -0.02 0.01 16 1 -0.09 0.00 -0.03 0.01 0.00 0.00 0.17 0.01 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.01 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 -- 2723.8032 2728.9532 2756.4298 Red. masses -- 1.0943 1.0934 1.0730 Frc consts -- 4.7832 4.7976 4.8032 IR Inten -- 85.9664 70.5727 107.4427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 6 1 -0.03 0.09 -0.03 0.08 -0.25 0.09 0.03 -0.09 0.03 7 1 -0.02 0.09 -0.03 -0.01 0.03 -0.01 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.34 -0.22 9 6 0.01 -0.01 0.01 -0.06 0.04 -0.03 0.00 0.00 0.00 10 1 -0.03 0.11 -0.03 0.17 -0.59 0.14 0.00 0.01 0.00 11 6 -0.03 -0.08 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 12 1 0.56 0.43 0.07 0.11 0.08 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.06 14 1 0.01 0.00 0.01 -0.02 0.01 -0.04 0.38 -0.22 0.79 15 1 -0.22 0.61 -0.16 -0.05 0.13 -0.04 0.00 -0.01 0.00 16 1 -0.13 -0.01 -0.05 0.64 0.05 0.25 0.02 0.00 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 2773.3735 2781.2560 2789.7501 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8371 IR Inten -- 153.5472 176.5304 145.0869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.06 -0.04 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 0.02 -0.06 0.02 0.00 0.01 0.00 -0.01 0.04 -0.01 7 1 -0.02 0.05 -0.02 -0.01 0.03 -0.01 0.01 -0.02 0.01 8 1 0.08 0.76 0.49 0.01 0.06 0.04 -0.01 -0.06 -0.04 9 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.05 -0.01 10 1 -0.01 0.03 -0.01 -0.11 0.32 -0.09 -0.21 0.58 -0.16 11 6 -0.01 0.00 0.00 0.05 -0.02 0.02 -0.03 0.01 -0.01 12 1 0.06 0.05 0.01 -0.45 -0.39 -0.05 0.25 0.21 0.03 13 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.16 -0.09 0.34 0.01 -0.01 0.02 -0.02 0.01 -0.05 15 1 0.02 -0.07 0.02 -0.17 0.59 -0.15 0.09 -0.31 0.08 16 1 0.03 0.00 0.01 0.29 0.00 0.12 0.56 0.00 0.22 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 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 -- 1083.932991841.406572089.10719 X 0.99940 0.01033 0.03312 Y -0.01007 0.99992 -0.00784 Z -0.03320 0.00750 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07991 0.04704 0.04146 Rotational constants (GHZ): 1.66499 0.98009 0.86388 Zero-point vibrational energy 353086.0 (Joules/Mol) 84.38957 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.52 165.08 249.05 312.35 415.13 (Kelvin) 432.21 502.19 521.28 567.41 641.27 676.75 762.14 805.71 877.07 885.41 905.62 1006.39 1083.09 1179.30 1210.18 1237.83 1338.23 1363.68 1388.98 1478.00 1482.38 1498.89 1538.67 1549.28 1562.93 1604.83 1649.73 1715.66 1724.10 1769.69 1817.16 1886.66 1890.06 1914.57 1942.66 2495.27 2576.51 2596.92 3893.81 3913.35 3918.94 3926.35 3965.88 3990.26 4001.60 4013.82 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099697 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065609 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.394 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.317 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.171 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138820D-45 -45.857547 -105.590905 Total V=0 0.100084D+17 16.000365 36.842202 Vib (Bot) 0.221838D-59 -59.653964 -137.358329 Vib (Bot) 1 0.335587D+01 0.525806 1.210712 Vib (Bot) 2 0.178324D+01 0.251209 0.578429 Vib (Bot) 3 0.116306D+01 0.065601 0.151051 Vib (Bot) 4 0.912238D+00 -0.039892 -0.091854 Vib (Bot) 5 0.663317D+00 -0.178279 -0.410502 Vib (Bot) 6 0.632937D+00 -0.198640 -0.457385 Vib (Bot) 7 0.528917D+00 -0.276613 -0.636925 Vib (Bot) 8 0.505120D+00 -0.296605 -0.682959 Vib (Bot) 9 0.453809D+00 -0.343127 -0.790079 Vib (Bot) 10 0.386093D+00 -0.413308 -0.951676 Vib (Bot) 11 0.358495D+00 -0.445516 -1.025839 Vib (Bot) 12 0.301998D+00 -0.519996 -1.197335 Vib (Bot) 13 0.277544D+00 -0.556668 -1.281775 Vib (Bot) 14 0.242529D+00 -0.615236 -1.416632 Vib (Bot) 15 0.238794D+00 -0.621976 -1.432152 Vib (V=0) 0.159937D+03 2.203948 5.074778 Vib (V=0) 1 0.389292D+01 0.590275 1.359159 Vib (V=0) 2 0.235201D+01 0.371439 0.855269 Vib (V=0) 3 0.176598D+01 0.246985 0.568705 Vib (V=0) 4 0.154028D+01 0.187599 0.431963 Vib (V=0) 5 0.133066D+01 0.124066 0.285672 Vib (V=0) 6 0.130660D+01 0.116144 0.267431 Vib (V=0) 7 0.122784D+01 0.089142 0.205257 Vib (V=0) 8 0.121074D+01 0.083050 0.191229 Vib (V=0) 9 0.117524D+01 0.070125 0.161468 Vib (V=0) 10 0.113172D+01 0.053738 0.123737 Vib (V=0) 11 0.111524D+01 0.047368 0.109069 Vib (V=0) 12 0.108413D+01 0.035080 0.080774 Vib (V=0) 13 0.107187D+01 0.030141 0.069401 Vib (V=0) 14 0.105572D+01 0.023547 0.054219 Vib (V=0) 15 0.105410D+01 0.022880 0.052684 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730976D+06 5.863903 13.502135 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015461 -0.000008721 -0.000022677 2 6 -0.000000544 -0.000008174 0.000000666 3 6 0.000019652 0.000006489 0.000000202 4 6 -0.000019535 0.000006305 0.000014729 5 6 0.000018073 -0.000000080 -0.000017612 6 1 0.000010225 0.000004181 0.000003073 7 1 0.000001635 0.000001874 -0.000003460 8 1 -0.000003643 -0.000004069 0.000008096 9 6 -0.000005962 0.000012363 0.000002931 10 1 0.000002898 -0.000002305 0.000000542 11 6 -0.000009185 -0.000002913 -0.000001307 12 1 0.000002139 0.000001648 0.000000048 13 6 -0.000000473 0.000001379 -0.000000119 14 1 0.000000081 0.000003019 -0.000003766 15 1 0.000001687 -0.000000808 0.000001464 16 1 0.000000414 -0.000003689 -0.000000765 17 16 0.000006592 0.000030209 0.000016578 18 8 -0.000014771 -0.000036622 -0.000002383 19 8 0.000006177 -0.000000088 0.000003761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036622 RMS 0.000010304 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029738 RMS 0.000004766 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 --- 0.00237 0.00775 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04409 0.04495 0.04933 Eigenvalues --- 0.05571 0.05670 0.08165 0.08477 0.08556 Eigenvalues --- 0.08651 0.09524 0.09725 0.09957 0.10555 Eigenvalues --- 0.10639 0.10684 0.13683 0.14405 0.14869 Eigenvalues --- 0.15878 0.16365 0.19895 0.25076 0.25899 Eigenvalues --- 0.26171 0.26821 0.26904 0.27139 0.27829 Eigenvalues --- 0.28046 0.28223 0.30538 0.32661 0.34456 Eigenvalues --- 0.36094 0.43422 0.48658 0.64704 0.77173 Eigenvalues --- 0.78152 Angle between quadratic step and forces= 62.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014236 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84725 0.00000 0.00000 0.00004 0.00004 2.84728 R2 2.08749 -0.00001 0.00000 -0.00003 -0.00003 2.08746 R3 2.82297 0.00000 0.00000 0.00001 0.00001 2.82298 R4 3.55453 -0.00002 0.00000 -0.00009 -0.00009 3.55444 R5 2.80689 0.00001 0.00000 0.00003 0.00003 2.80692 R6 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R7 2.89134 0.00000 0.00000 0.00001 0.00001 2.89135 R8 2.51882 -0.00001 0.00000 -0.00002 -0.00002 2.51880 R9 2.84944 -0.00002 0.00000 -0.00008 -0.00008 2.84936 R10 2.09382 0.00000 0.00000 0.00000 0.00000 2.09383 R11 2.73367 0.00000 0.00000 0.00006 0.00006 2.73373 R12 2.04075 0.00000 0.00000 0.00001 0.00001 2.04077 R13 2.53822 0.00000 0.00000 0.00001 0.00001 2.53823 R14 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R15 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R16 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04812 0.00000 0.00000 -0.00001 -0.00001 2.04811 R19 3.20695 -0.00003 0.00000 -0.00024 -0.00024 3.20672 R20 2.75194 -0.00001 0.00000 0.00000 0.00000 2.75194 A1 1.98314 0.00000 0.00000 -0.00009 -0.00009 1.98305 A2 1.94070 0.00000 0.00000 -0.00007 -0.00007 1.94064 A3 1.79824 0.00000 0.00000 0.00014 0.00014 1.79838 A4 1.97856 0.00000 0.00000 0.00004 0.00004 1.97860 A5 1.92644 0.00000 0.00000 0.00010 0.00010 1.92654 A6 1.82091 -0.00001 0.00000 -0.00011 -0.00011 1.82079 A7 1.96573 0.00000 0.00000 0.00005 0.00005 1.96579 A8 2.13837 0.00000 0.00000 -0.00002 -0.00002 2.13835 A9 2.17901 0.00000 0.00000 -0.00003 -0.00003 2.17898 A10 1.95370 -0.00001 0.00000 -0.00006 -0.00006 1.95365 A11 2.19294 0.00000 0.00000 0.00002 0.00002 2.19296 A12 2.13651 0.00000 0.00000 0.00004 0.00004 2.13655 A13 1.89165 0.00000 0.00000 -0.00001 -0.00001 1.89165 A14 1.99791 0.00000 0.00000 0.00003 0.00003 1.99794 A15 1.85267 0.00000 0.00000 -0.00011 -0.00011 1.85256 A16 2.00647 0.00000 0.00000 0.00007 0.00007 2.00654 A17 1.90232 -0.00001 0.00000 0.00003 0.00003 1.90235 A18 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A19 2.07893 0.00001 0.00000 0.00009 0.00009 2.07902 A20 2.00907 0.00000 0.00000 0.00002 0.00002 2.00909 A21 2.19478 -0.00001 0.00000 -0.00011 -0.00011 2.19467 A22 2.15880 0.00000 0.00000 0.00004 0.00004 2.15884 A23 2.15423 0.00000 0.00000 0.00003 0.00003 2.15426 A24 1.97013 0.00000 0.00000 -0.00006 -0.00006 1.97007 A25 2.15694 0.00000 0.00000 0.00003 0.00003 2.15696 A26 2.15401 0.00000 0.00000 0.00001 0.00001 2.15403 A27 1.97224 0.00000 0.00000 -0.00004 -0.00004 1.97219 A28 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A29 2.06980 0.00000 0.00000 0.00002 0.00002 2.06983 A30 2.18570 0.00000 0.00000 -0.00002 -0.00002 2.18568 A31 1.68751 0.00001 0.00000 -0.00002 -0.00002 1.68749 A32 1.86136 0.00000 0.00000 -0.00005 -0.00005 1.86131 A33 1.94730 0.00000 0.00000 0.00007 0.00007 1.94737 A34 2.04343 0.00000 0.00000 0.00011 0.00011 2.04353 D1 -3.04632 0.00000 0.00000 0.00005 0.00005 -3.04627 D2 0.10752 0.00000 0.00000 -0.00007 -0.00007 0.10745 D3 -0.78901 0.00000 0.00000 -0.00003 -0.00003 -0.78904 D4 2.36483 0.00000 0.00000 -0.00015 -0.00015 2.36468 D5 1.15245 -0.00001 0.00000 -0.00011 -0.00011 1.15234 D6 -1.97690 -0.00001 0.00000 -0.00023 -0.00023 -1.97713 D7 0.88462 0.00000 0.00000 -0.00003 -0.00003 0.88459 D8 -2.29482 0.00000 0.00000 -0.00009 -0.00009 -2.29490 D9 -3.13883 0.00000 0.00000 -0.00017 -0.00017 -3.13901 D10 -0.03508 0.00000 0.00000 -0.00023 -0.00023 -0.03532 D11 -1.04233 0.00000 0.00000 -0.00010 -0.00010 -1.04244 D12 2.06142 0.00000 0.00000 -0.00016 -0.00016 2.06125 D13 -1.02122 0.00000 0.00000 0.00031 0.00031 -1.02091 D14 -3.02705 0.00000 0.00000 0.00026 0.00026 -3.02680 D15 3.13871 0.00000 0.00000 0.00029 0.00029 3.13900 D16 1.13288 0.00000 0.00000 0.00023 0.00023 1.13311 D17 1.00754 0.00000 0.00000 0.00025 0.00025 1.00780 D18 -0.99829 0.00000 0.00000 0.00020 0.00020 -0.99809 D19 -0.10883 0.00000 0.00000 0.00004 0.00004 -0.10879 D20 3.02493 0.00000 0.00000 0.00001 0.00001 3.02493 D21 3.02018 0.00000 0.00000 0.00017 0.00017 3.02035 D22 -0.12925 0.00000 0.00000 0.00013 0.00013 -0.12912 D23 -0.01961 0.00000 0.00000 0.00008 0.00008 -0.01953 D24 3.12987 0.00000 0.00000 0.00003 0.00003 3.12989 D25 3.13575 0.00000 0.00000 -0.00005 -0.00005 3.13570 D26 0.00205 0.00000 0.00000 -0.00011 -0.00011 0.00194 D27 0.94711 0.00000 0.00000 0.00001 0.00001 0.94712 D28 -3.07095 0.00000 0.00000 0.00012 0.00012 -3.07082 D29 -1.09418 0.00000 0.00000 0.00004 0.00004 -1.09414 D30 -2.18694 0.00000 0.00000 0.00004 0.00004 -2.18690 D31 0.07819 0.00000 0.00000 0.00016 0.00016 0.07835 D32 2.05496 0.00000 0.00000 0.00007 0.00007 2.05503 D33 -0.00112 0.00000 0.00000 0.00005 0.00005 -0.00107 D34 3.13969 0.00000 0.00000 0.00005 0.00005 3.13974 D35 3.13186 0.00000 0.00000 0.00001 0.00001 3.13187 D36 -0.01052 0.00000 0.00000 0.00001 0.00001 -0.01050 D37 2.25731 0.00000 0.00000 -0.00019 -0.00019 2.25712 D38 -0.91310 0.00000 0.00000 -0.00009 -0.00009 -0.91319 D39 -0.00307 0.00000 0.00000 -0.00028 -0.00028 -0.00335 D40 3.10971 0.00000 0.00000 -0.00018 -0.00018 3.10953 D41 -2.01678 0.00000 0.00000 -0.00031 -0.00031 -2.01709 D42 1.09599 0.00000 0.00000 -0.00020 -0.00020 1.09579 D43 1.10883 0.00000 0.00000 0.00032 0.00032 1.10916 D44 -0.92529 0.00000 0.00000 0.00037 0.00037 -0.92492 D45 -3.06651 0.00000 0.00000 0.00029 0.00029 -3.06622 D46 -0.00172 0.00000 0.00000 0.00005 0.00005 -0.00167 D47 -3.10263 0.00000 0.00000 0.00011 0.00011 -3.10252 D48 3.10885 0.00000 0.00000 0.00016 0.00016 3.10901 D49 0.00794 0.00000 0.00000 0.00022 0.00022 0.00817 D50 -0.06788 0.00000 0.00000 -0.00039 -0.00039 -0.06828 D51 1.86747 0.00000 0.00000 -0.00044 -0.00044 1.86703 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000650 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-1.606841D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5067 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1047 -DE/DX = 0.0 ! ! R3 R(1,13) 1.4938 -DE/DX = 0.0 ! ! R4 R(1,17) 1.881 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4853 -DE/DX = 0.0 ! ! R6 R(2,9) 1.3359 -DE/DX = 0.0 ! ! R7 R(3,4) 1.53 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5079 -DE/DX = 0.0 ! ! R10 R(4,7) 1.108 -DE/DX = 0.0 ! ! R11 R(4,18) 1.4466 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0799 -DE/DX = 0.0 ! ! R13 R(5,13) 1.3432 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0798 -DE/DX = 0.0 ! ! R15 R(9,16) 1.0808 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0814 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0838 -DE/DX = 0.0 ! ! R19 R(17,18) 1.697 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.6255 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.1941 -DE/DX = 0.0 ! ! A3 A(2,1,17) 103.0318 -DE/DX = 0.0 ! ! A4 A(6,1,13) 113.3629 -DE/DX = 0.0 ! ! A5 A(6,1,17) 110.3768 -DE/DX = 0.0 ! ! A6 A(13,1,17) 104.3303 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6281 -DE/DX = 0.0 ! ! A8 A(1,2,9) 122.5196 -DE/DX = 0.0 ! ! A9 A(3,2,9) 124.8482 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9389 -DE/DX = 0.0 ! ! A11 A(2,3,11) 125.6463 -DE/DX = 0.0 ! ! A12 A(4,3,11) 122.4132 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.3838 -DE/DX = 0.0 ! ! A14 A(3,4,7) 114.4718 -DE/DX = 0.0 ! ! A15 A(3,4,18) 106.1504 -DE/DX = 0.0 ! ! A16 A(5,4,7) 114.9625 -DE/DX = 0.0 ! ! A17 A(5,4,18) 108.9948 -DE/DX = 0.0 ! ! A18 A(7,4,18) 103.2985 -DE/DX = 0.0 ! ! A19 A(4,5,8) 119.114 -DE/DX = 0.0 ! ! A20 A(4,5,13) 115.1111 -DE/DX = 0.0 ! ! A21 A(8,5,13) 125.7517 -DE/DX = 0.0 ! ! A22 A(2,9,10) 123.6902 -DE/DX = 0.0 ! ! A23 A(2,9,16) 123.4282 -DE/DX = 0.0 ! ! A24 A(10,9,16) 112.8802 -DE/DX = 0.0 ! ! A25 A(3,11,12) 123.5834 -DE/DX = 0.0 ! ! A26 A(3,11,15) 123.4158 -DE/DX = 0.0 ! ! A27 A(12,11,15) 113.0008 -DE/DX = 0.0 ! ! A28 A(1,13,5) 116.138 -DE/DX = 0.0 ! ! A29 A(1,13,14) 118.591 -DE/DX = 0.0 ! ! A30 A(5,13,14) 125.2315 -DE/DX = 0.0 ! ! A31 A(1,17,18) 96.6871 -DE/DX = 0.0 ! ! A32 A(1,17,19) 106.6482 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5719 -DE/DX = 0.0 ! ! A34 A(4,18,17) 117.0797 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.5413 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 6.1604 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -45.207 -DE/DX = 0.0 ! ! D4 D(13,1,2,9) 135.4947 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 66.0303 -DE/DX = 0.0 ! ! D6 D(17,1,2,9) -113.268 -DE/DX = 0.0 ! ! D7 D(2,1,13,5) 50.6848 -DE/DX = 0.0 ! ! D8 D(2,1,13,14) -131.4834 -DE/DX = 0.0 ! ! D9 D(6,1,13,5) -179.8419 -DE/DX = 0.0 ! ! D10 D(6,1,13,14) -2.0101 -DE/DX = 0.0 ! ! D11 D(17,1,13,5) -59.7214 -DE/DX = 0.0 ! ! D12 D(17,1,13,14) 118.1105 -DE/DX = 0.0 ! ! D13 D(2,1,17,18) -58.5118 -DE/DX = 0.0 ! ! D14 D(2,1,17,19) -173.4375 -DE/DX = 0.0 ! ! D15 D(6,1,17,18) 179.8348 -DE/DX = 0.0 ! ! D16 D(6,1,17,19) 64.9091 -DE/DX = 0.0 ! ! D17 D(13,1,17,18) 57.7281 -DE/DX = 0.0 ! ! D18 D(13,1,17,19) -57.1976 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -6.2356 -DE/DX = 0.0 ! ! D20 D(1,2,3,11) 173.3154 -DE/DX = 0.0 ! ! D21 D(9,2,3,4) 173.0434 -DE/DX = 0.0 ! ! D22 D(9,2,3,11) -7.4055 -DE/DX = 0.0 ! ! D23 D(1,2,9,10) -1.1238 -DE/DX = 0.0 ! ! D24 D(1,2,9,16) 179.3282 -DE/DX = 0.0 ! ! D25 D(3,2,9,10) 179.6654 -DE/DX = 0.0 ! ! D26 D(3,2,9,16) 0.1174 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 54.2653 -DE/DX = 0.0 ! ! D28 D(2,3,4,7) -175.9522 -DE/DX = 0.0 ! ! D29 D(2,3,4,18) -62.6917 -DE/DX = 0.0 ! ! D30 D(11,3,4,5) -125.3025 -DE/DX = 0.0 ! ! D31 D(11,3,4,7) 4.48 -DE/DX = 0.0 ! ! D32 D(11,3,4,18) 117.7405 -DE/DX = 0.0 ! ! D33 D(2,3,11,12) -0.0643 -DE/DX = 0.0 ! ! D34 D(2,3,11,15) 179.8908 -DE/DX = 0.0 ! ! D35 D(4,3,11,12) 179.4424 -DE/DX = 0.0 ! ! D36 D(4,3,11,15) -0.6025 -DE/DX = 0.0 ! ! D37 D(3,4,5,8) 129.3342 -DE/DX = 0.0 ! ! D38 D(3,4,5,13) -52.3168 -DE/DX = 0.0 ! ! D39 D(7,4,5,8) -0.1757 -DE/DX = 0.0 ! ! D40 D(7,4,5,13) 178.1733 -DE/DX = 0.0 ! ! D41 D(18,4,5,8) -115.5532 -DE/DX = 0.0 ! ! D42 D(18,4,5,13) 62.7958 -DE/DX = 0.0 ! ! D43 D(3,4,18,17) 63.5316 -DE/DX = 0.0 ! ! D44 D(5,4,18,17) -53.0153 -DE/DX = 0.0 ! ! D45 D(7,4,18,17) -175.6982 -DE/DX = 0.0 ! ! D46 D(4,5,13,1) -0.0984 -DE/DX = 0.0 ! ! D47 D(4,5,13,14) -177.7676 -DE/DX = 0.0 ! ! D48 D(8,5,13,1) 178.1243 -DE/DX = 0.0 ! ! D49 D(8,5,13,14) 0.455 -DE/DX = 0.0 ! ! D50 D(1,17,18,4) -3.8894 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 13:36:02 2018.