Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5504. 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 15-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WL T_exercise 3_cheletropic product_opt.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; -------------------------------------- WLT_exercise 3_cheletropic product_opt -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.86687 0.00113 0.17266 C -2.64937 -0.65769 -0.00088 C -1.47606 0.07752 -0.16825 C -1.52008 1.47224 -0.16331 C -2.7374 2.13084 0.00972 C -3.91084 1.39526 0.17812 H -4.79175 -0.57871 0.30505 H -2.61494 -1.75681 -0.00436 H -2.77242 3.23004 0.01365 H -4.87036 1.91467 0.31471 S 1.25025 0.86915 -0.02754 C -0.06118 1.95059 -0.04332 C 0.03247 -0.16858 -0.03868 O 2.28431 2.21834 -0.04776 O 2.39031 -0.39171 -0.05001 H 0.10792 2.62568 -0.85607 H 0.00108 2.52115 0.85972 H 0.26223 -0.83966 -0.83977 H 0.13583 -0.70977 0.87856 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) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,13) 1.5339 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,12) 1.54 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,9) 1.0998 estimate D2E/DX2 ! ! R12 R(6,10) 1.0996 estimate D2E/DX2 ! ! R13 R(11,12) 1.6999 estimate D2E/DX2 ! ! R14 R(11,13) 1.6 estimate D2E/DX2 ! ! R15 R(11,14) 1.7 estimate D2E/DX2 ! ! R16 R(11,15) 1.7 estimate D2E/DX2 ! ! R17 R(12,16) 1.07 estimate D2E/DX2 ! ! R18 R(12,17) 1.07 estimate D2E/DX2 ! ! R19 R(13,18) 1.07 estimate D2E/DX2 ! ! R20 R(13,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,13) 137.1054 estimate D2E/DX2 ! ! A9 A(4,3,13) 101.0159 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,12) 106.3104 estimate D2E/DX2 ! ! A12 A(5,4,12) 132.1015 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A19 A(12,11,13) 79.9422 estimate D2E/DX2 ! ! A20 A(12,11,14) 87.9519 estimate D2E/DX2 ! ! A21 A(13,11,15) 91.6785 estimate D2E/DX2 ! ! A22 A(14,11,15) 100.4019 estimate D2E/DX2 ! ! A23 A(4,12,11) 122.2744 estimate D2E/DX2 ! ! A24 A(4,12,16) 106.6492 estimate D2E/DX2 ! ! A25 A(4,12,17) 106.6492 estimate D2E/DX2 ! ! A26 A(11,12,16) 106.6492 estimate D2E/DX2 ! ! A27 A(11,12,17) 106.6492 estimate D2E/DX2 ! ! A28 A(16,12,17) 107.1826 estimate D2E/DX2 ! ! A29 A(3,13,11) 130.1684 estimate D2E/DX2 ! ! A30 A(3,13,18) 104.392 estimate D2E/DX2 ! ! A31 A(3,13,19) 104.392 estimate D2E/DX2 ! ! A32 A(11,13,18) 104.392 estimate D2E/DX2 ! ! A33 A(11,13,19) 104.392 estimate D2E/DX2 ! ! A34 A(18,13,19) 107.6875 estimate D2E/DX2 ! ! A35 L(12,11,15,14,-1) 188.3538 estimate D2E/DX2 ! ! A36 L(13,11,14,15,-1) 192.0804 estimate D2E/DX2 ! ! A37 L(12,11,15,14,-2) 181.4033 estimate D2E/DX2 ! ! A38 L(13,11,14,15,-2) 178.7465 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,13) 160.9256 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(8,2,3,13) -18.9952 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,12) 167.3201 estimate D2E/DX2 ! ! D15 D(13,3,4,5) -166.9066 estimate D2E/DX2 ! ! D16 D(13,3,4,12) 0.3794 estimate D2E/DX2 ! ! D17 D(2,3,13,11) -168.0222 estimate D2E/DX2 ! ! D18 D(2,3,13,18) 68.4451 estimate D2E/DX2 ! ! D19 D(2,3,13,19) -44.4894 estimate D2E/DX2 ! ! D20 D(4,3,13,11) -4.7314 estimate D2E/DX2 ! ! D21 D(4,3,13,18) -128.2641 estimate D2E/DX2 ! ! D22 D(4,3,13,19) 118.8013 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D25 D(12,4,5,6) -163.4466 estimate D2E/DX2 ! ! D26 D(12,4,5,9) 16.5407 estimate D2E/DX2 ! ! D27 D(3,4,12,11) 3.2958 estimate D2E/DX2 ! ! D28 D(3,4,12,16) 126.1536 estimate D2E/DX2 ! ! D29 D(3,4,12,17) -119.562 estimate D2E/DX2 ! ! D30 D(5,4,12,11) 168.4095 estimate D2E/DX2 ! ! D31 D(5,4,12,16) -68.7327 estimate D2E/DX2 ! ! D32 D(5,4,12,17) 45.5517 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0007 estimate D2E/DX2 ! ! D37 D(13,11,12,4) -4.6396 estimate D2E/DX2 ! ! D38 D(13,11,12,16) -127.4974 estimate D2E/DX2 ! ! D39 D(13,11,12,17) 118.2182 estimate D2E/DX2 ! ! D40 D(14,11,12,4) 174.3866 estimate D2E/DX2 ! ! D41 D(14,11,12,16) 51.5288 estimate D2E/DX2 ! ! D42 D(14,11,12,17) -62.7556 estimate D2E/DX2 ! ! D43 D(12,11,13,3) 5.5384 estimate D2E/DX2 ! ! D44 D(12,11,13,18) 129.0711 estimate D2E/DX2 ! ! D45 D(12,11,13,19) -117.9943 estimate D2E/DX2 ! ! D46 D(15,11,13,3) -173.2226 estimate D2E/DX2 ! ! D47 D(15,11,13,18) -49.6899 estimate D2E/DX2 ! ! D48 D(15,11,13,19) 63.2446 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 -3.866871 0.001130 0.172663 2 6 0 -2.649372 -0.657695 -0.000882 3 6 0 -1.476058 0.077521 -0.168253 4 6 0 -1.520085 1.472244 -0.163313 5 6 0 -2.737396 2.130842 0.009722 6 6 0 -3.910837 1.395255 0.178117 7 1 0 -4.791750 -0.578710 0.305050 8 1 0 -2.614936 -1.756805 -0.004364 9 1 0 -2.772425 3.230038 0.013654 10 1 0 -4.870356 1.914673 0.314707 11 16 0 1.250253 0.869148 -0.027540 12 6 0 -0.061184 1.950586 -0.043323 13 6 0 0.032466 -0.168576 -0.038680 14 8 0 2.284314 2.218337 -0.047763 15 8 0 2.390310 -0.391711 -0.050012 16 1 0 0.107921 2.625680 -0.856066 17 1 0 0.001076 2.521152 0.859716 18 1 0 0.262231 -0.839664 -0.839773 19 1 0 0.135827 -0.709774 0.878555 --------------------------------------------------------------------- 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 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 S 5.194083 4.187963 2.842401 2.838474 4.182655 12 C 4.281388 3.674731 2.350712 1.540000 2.682800 13 C 3.908746 2.726339 1.533948 2.262353 3.600250 14 O 6.542298 5.710955 4.328741 3.878589 5.022800 15 O 6.273454 5.046936 3.896532 4.333400 5.714911 16 H 4.872937 4.372020 3.078180 2.112043 3.015009 17 H 4.667287 4.227359 3.034794 2.112043 2.893796 18 H 4.333756 3.035503 2.076972 2.996526 4.306194 19 H 4.126167 2.921208 2.076972 2.930655 4.132721 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 2.165516 4.320781 4.989362 0.000000 10 H 1.099604 2.494641 4.320704 2.494420 0.000000 11 S 5.191911 6.221954 4.672885 4.664487 6.218691 12 C 3.895800 5.375589 4.501990 2.998511 4.822615 13 C 4.247612 4.853805 3.087457 4.406896 5.338771 14 O 6.253669 7.616996 6.309222 5.157317 7.170279 15 O 6.553606 7.193263 5.188261 6.306739 7.626907 16 H 4.328267 5.968508 5.229295 3.068885 5.163282 17 H 4.127382 5.734804 5.088327 2.985071 4.939200 18 H 4.842051 5.188587 3.133232 5.147810 5.938236 19 H 4.614895 4.962570 3.072868 4.972736 5.680451 11 12 13 14 15 11 S 0.000000 12 C 1.699890 0.000000 13 C 1.600000 2.121235 0.000000 14 O 1.700000 2.360735 3.281501 0.000000 15 O 1.700000 3.390608 2.368406 2.612200 0.000000 16 H 2.253172 1.070000 2.912332 2.357110 3.868291 17 H 2.253172 1.070000 2.835972 2.475558 3.875670 18 H 2.134467 2.919662 1.070000 3.750662 2.313678 19 H 2.134467 2.822444 1.070000 3.748052 2.458881 16 17 18 19 16 H 0.000000 17 H 1.722280 0.000000 18 H 3.468816 3.775122 0.000000 19 H 3.759647 3.233790 1.727860 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 -3.280725 -0.702793 0.096772 2 6 0 -2.083142 -1.404554 -0.043927 3 6 0 -0.880507 -0.711576 -0.180573 4 6 0 -0.875241 0.683838 -0.177751 5 6 0 -2.072632 1.385365 -0.037558 6 6 0 -3.275434 0.692022 0.100109 7 1 0 -4.228740 -1.249338 0.204939 8 1 0 -2.087561 -2.504199 -0.045747 9 1 0 -2.068814 2.485117 -0.035303 10 1 0 -4.219246 1.245278 0.210813 11 16 0 1.867431 -0.016660 0.031968 12 6 0 0.595985 1.110466 -0.019377 13 6 0 0.614391 -1.010672 -0.010811 14 8 0 2.948784 1.295070 0.038302 15 8 0 2.962327 -1.317094 0.040640 16 1 0 0.810381 1.777839 -0.827800 17 1 0 0.654436 1.679933 0.884609 18 1 0 0.841416 -1.690764 -0.805062 19 1 0 0.674164 -1.553703 0.909214 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7630037 0.6086434 0.5029242 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8130872613 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) = 0.164642196681 A.U. after 23 cycles NFock= 22 Conv=0.29D-08 -V/T= 1.0049 ********************************************************************** 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 -- -1.19294 -1.11547 -1.00395 -0.99247 -0.95804 Alpha occ. eigenvalues -- -0.90651 -0.86334 -0.80551 -0.76270 -0.73999 Alpha occ. eigenvalues -- -0.65035 -0.64181 -0.60588 -0.60187 -0.56258 Alpha occ. eigenvalues -- -0.55685 -0.54765 -0.53215 -0.50261 -0.50174 Alpha occ. eigenvalues -- -0.46256 -0.45238 -0.42580 -0.42026 -0.38234 Alpha occ. eigenvalues -- -0.37129 -0.36953 -0.36860 -0.35404 Alpha virt. eigenvalues -- -0.03038 -0.01957 -0.01465 -0.01322 0.06698 Alpha virt. eigenvalues -- 0.07819 0.09348 0.13902 0.13993 0.14834 Alpha virt. eigenvalues -- 0.14857 0.14954 0.15731 0.15921 0.16540 Alpha virt. eigenvalues -- 0.17015 0.18013 0.18840 0.19488 0.19909 Alpha virt. eigenvalues -- 0.20280 0.20457 0.21323 0.25255 0.25340 Alpha virt. eigenvalues -- 0.26091 0.26579 0.28731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138254 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174023 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.934872 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.925526 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.187412 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127029 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843053 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838450 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.837023 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844504 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.621040 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.823876 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.861927 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.893265 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.901962 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.767875 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.774317 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.749441 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.756150 Mulliken charges: 1 1 C -0.138254 2 C -0.174023 3 C 0.065128 4 C 0.074474 5 C -0.187412 6 C -0.127029 7 H 0.156947 8 H 0.161550 9 H 0.162977 10 H 0.155496 11 S 2.378960 12 C -0.823876 13 C -0.861927 14 O -0.893265 15 O -0.901962 16 H 0.232125 17 H 0.225683 18 H 0.250559 19 H 0.243850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018693 2 C -0.012473 3 C 0.065128 4 C 0.074474 5 C -0.024435 6 C 0.028466 11 S 2.378960 12 C -0.366067 13 C -0.367519 14 O -0.893265 15 O -0.901962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3996 Y= -0.3129 Z= 0.3421 Tot= 8.4124 N-N= 3.358130872613D+02 E-N=-6.000571930990D+02 KE=-3.393723354299D+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 -0.004732839 -0.003569197 -0.002380073 2 6 0.016126493 -0.019980465 -0.004773335 3 6 0.016570376 0.018521350 0.014090353 4 6 0.016879998 0.007201797 0.014539191 5 6 0.010009266 0.018625927 -0.005167948 6 6 -0.005344782 0.003655703 -0.002119521 7 1 0.004649598 0.002073362 -0.000243900 8 1 -0.000083635 0.004408482 0.000864702 9 1 0.000303258 -0.004528397 0.000892890 10 1 0.004592838 -0.001876138 -0.000116740 11 16 0.230171710 0.062608747 -0.011640048 12 6 -0.055528561 0.061043266 -0.008408587 13 6 -0.073287503 -0.118485561 -0.007900547 14 8 -0.073554358 -0.112479231 0.003352132 15 8 -0.084360367 0.101580239 0.003496288 16 1 0.001026527 0.026095361 -0.016677070 17 1 -0.002031759 0.022887512 0.018476686 18 1 0.001413565 -0.036499397 -0.022548897 19 1 -0.002819825 -0.031283361 0.026264422 ------------------------------------------------------------------- Cartesian Forces: Max 0.230171710 RMS 0.047194223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.134048910 RMS 0.027953067 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 --- 0.00863 0.01043 0.01551 0.01590 0.01830 Eigenvalues --- 0.02154 0.02155 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02622 0.03445 0.04057 0.06645 Eigenvalues --- 0.06883 0.11509 0.12304 0.12739 0.13146 Eigenvalues --- 0.13351 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16190 0.21060 0.22000 0.22420 0.23694 Eigenvalues --- 0.24047 0.27490 0.28764 0.33709 0.33720 Eigenvalues --- 0.33725 0.33726 0.34642 0.35890 0.35890 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40280 Eigenvalues --- 0.42060 0.45376 0.46448 0.46466 0.46496 Eigenvalues --- 0.49146 RFO step: Lambda=-1.66571262D-01 EMin= 8.62689267D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.04567545 RMS(Int)= 0.00069837 Iteration 2 RMS(Cart)= 0.00111690 RMS(Int)= 0.00030140 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00030140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00272 0.00000 0.00208 0.00209 2.63856 R2 2.63584 0.00676 0.00000 0.00508 0.00506 2.64091 R3 2.07796 -0.00503 0.00000 -0.00509 -0.00509 2.07287 R4 2.63562 -0.00829 0.00000 -0.00643 -0.00641 2.62922 R5 2.07805 -0.00441 0.00000 -0.00447 -0.00447 2.07358 R6 2.63697 0.04687 0.00000 0.03853 0.03894 2.67591 R7 2.89874 -0.01922 0.00000 -0.01856 -0.01810 2.88064 R8 2.63584 -0.00533 0.00000 -0.00419 -0.00420 2.63164 R9 2.91018 -0.02065 0.00000 -0.02600 -0.02623 2.88395 R10 2.63643 0.00251 0.00000 0.00176 0.00174 2.63817 R11 2.07825 -0.00453 0.00000 -0.00459 -0.00459 2.07366 R12 2.07795 -0.00491 0.00000 -0.00497 -0.00497 2.07298 R13 3.21233 0.07021 0.00000 0.06606 0.06552 3.27785 R14 3.02356 0.12082 0.00000 0.09213 0.09214 3.11571 R15 3.21253 -0.13405 0.00000 -0.13008 -0.13008 3.08245 R16 3.21253 -0.13196 0.00000 -0.12805 -0.12805 3.08448 R17 2.02201 0.02929 0.00000 0.02772 0.02772 2.04973 R18 2.02201 0.02768 0.00000 0.02619 0.02619 2.04820 R19 2.02201 0.04008 0.00000 0.03792 0.03792 2.05993 R20 2.02201 0.03807 0.00000 0.03602 0.03602 2.05803 A1 2.09437 0.00505 0.00000 0.00542 0.00546 2.09983 A2 2.09435 -0.00323 0.00000 -0.00382 -0.00384 2.09051 A3 2.09447 -0.00181 0.00000 -0.00160 -0.00162 2.09285 A4 2.09455 -0.00244 0.00000 -0.00337 -0.00329 2.09125 A5 2.09406 0.00115 0.00000 0.00159 0.00154 2.09560 A6 2.09458 0.00128 0.00000 0.00179 0.00175 2.09633 A7 2.09429 -0.00192 0.00000 -0.00193 -0.00210 2.09219 A8 2.39294 -0.03597 0.00000 -0.04590 -0.04639 2.34655 A9 1.76306 0.03795 0.00000 0.04934 0.05010 1.81316 A10 2.09429 -0.00215 0.00000 0.00007 0.00010 2.09439 A11 1.85547 0.03054 0.00000 0.03466 0.03474 1.89021 A12 2.30561 -0.02795 0.00000 -0.03297 -0.03306 2.27255 A13 2.09448 -0.00285 0.00000 -0.00441 -0.00440 2.09008 A14 2.09459 0.00140 0.00000 0.00216 0.00215 2.09674 A15 2.09411 0.00146 0.00000 0.00225 0.00225 2.09636 A16 2.09440 0.00432 0.00000 0.00421 0.00422 2.09862 A17 2.09453 -0.00164 0.00000 -0.00129 -0.00130 2.09324 A18 2.09426 -0.00268 0.00000 -0.00292 -0.00293 2.09133 A19 1.39525 0.04590 0.00000 0.06881 0.06808 1.46333 A20 1.53505 -0.01305 0.00000 -0.01353 -0.01317 1.52189 A21 1.60009 -0.02025 0.00000 -0.02585 -0.02549 1.57460 A22 1.75234 -0.01253 0.00000 -0.02927 -0.02928 1.72307 A23 2.13409 -0.04063 0.00000 -0.05957 -0.06027 2.07382 A24 1.86138 0.00987 0.00000 0.01394 0.01450 1.87588 A25 1.86138 0.00828 0.00000 0.01011 0.01055 1.87193 A26 1.86138 0.01612 0.00000 0.02485 0.02506 1.88644 A27 1.86138 0.01752 0.00000 0.02720 0.02736 1.88874 A28 1.87069 -0.00949 0.00000 -0.01414 -0.01461 1.85608 A29 2.27187 -0.07383 0.00000 -0.09315 -0.09252 2.17935 A30 1.82198 0.01595 0.00000 0.01730 0.01780 1.83978 A31 1.82198 0.01340 0.00000 0.01290 0.01346 1.83544 A32 1.82198 0.03028 0.00000 0.04219 0.04196 1.86394 A33 1.82198 0.03132 0.00000 0.04394 0.04349 1.86547 A34 1.87950 -0.01335 0.00000 -0.01909 -0.02005 1.85945 A35 3.28739 -0.02558 0.00000 -0.04280 -0.04244 3.24495 A36 3.35244 -0.03278 0.00000 -0.05513 -0.05477 3.29767 A37 3.16608 -0.00135 0.00000 -0.00329 -0.00327 3.16281 A38 3.11972 0.00269 0.00000 0.00563 0.00548 3.12520 D1 0.00056 0.00090 0.00000 0.00101 0.00101 0.00158 D2 3.14078 0.00221 0.00000 0.00426 0.00425 -3.13816 D3 -3.14112 0.00008 0.00000 -0.00009 -0.00008 -3.14120 D4 -0.00091 0.00138 0.00000 0.00316 0.00316 0.00225 D5 0.00026 -0.00027 0.00000 -0.00048 -0.00047 -0.00021 D6 3.14140 -0.00066 0.00000 -0.00068 -0.00068 3.14073 D7 -3.14124 0.00055 0.00000 0.00062 0.00063 -3.14061 D8 -0.00010 0.00016 0.00000 0.00042 0.00042 0.00032 D9 -0.00099 -0.00027 0.00000 0.00007 0.00000 -0.00099 D10 2.80868 0.00801 0.00000 0.01800 0.01802 2.82670 D11 -3.14120 -0.00158 0.00000 -0.00318 -0.00323 3.13875 D12 -0.33153 0.00670 0.00000 0.01475 0.01478 -0.31675 D13 0.00060 -0.00097 0.00000 -0.00166 -0.00157 -0.00097 D14 2.92029 -0.00297 0.00000 0.00080 0.00118 2.92147 D15 -2.91307 0.00415 0.00000 -0.00004 -0.00043 -2.91350 D16 0.00662 0.00215 0.00000 0.00241 0.00232 0.00894 D17 -2.93254 -0.00273 0.00000 -0.00857 -0.00850 -2.94104 D18 1.19459 -0.00510 0.00000 -0.01447 -0.01450 1.18009 D19 -0.77649 -0.00175 0.00000 -0.00512 -0.00471 -0.78120 D20 -0.08258 0.00194 0.00000 0.00383 0.00370 -0.07888 D21 -2.23863 -0.00044 0.00000 -0.00207 -0.00230 -2.24093 D22 2.07347 0.00292 0.00000 0.00729 0.00750 2.08097 D23 0.00023 0.00159 0.00000 0.00218 0.00211 0.00234 D24 -3.14158 0.00187 0.00000 0.00323 0.00319 -3.13840 D25 -2.85268 -0.00593 0.00000 -0.01291 -0.01290 -2.86558 D26 0.28869 -0.00565 0.00000 -0.01186 -0.01183 0.27686 D27 0.05752 -0.00129 0.00000 -0.00343 -0.00335 0.05417 D28 2.20180 -0.00031 0.00000 -0.00076 -0.00075 2.20105 D29 -2.08675 -0.00274 0.00000 -0.00578 -0.00568 -2.09243 D30 2.93930 0.00274 0.00000 0.00739 0.00737 2.94667 D31 -1.19961 0.00372 0.00000 0.01006 0.00997 -1.18964 D32 0.79503 0.00129 0.00000 0.00504 0.00504 0.80007 D33 -0.00066 -0.00097 0.00000 -0.00111 -0.00110 -0.00176 D34 3.14138 -0.00058 0.00000 -0.00090 -0.00089 3.14049 D35 3.14116 -0.00125 0.00000 -0.00216 -0.00218 3.13898 D36 0.00001 -0.00087 0.00000 -0.00196 -0.00197 -0.00195 D37 -0.08098 -0.00008 0.00000 0.00146 0.00161 -0.07937 D38 -2.22525 0.00183 0.00000 0.00385 0.00424 -2.22100 D39 2.06330 -0.00290 0.00000 -0.00411 -0.00442 2.05888 D40 3.04362 0.00169 0.00000 0.00532 0.00544 3.04906 D41 0.89935 0.00360 0.00000 0.00771 0.00807 0.90742 D42 -1.09529 -0.00113 0.00000 -0.00024 -0.00059 -1.09588 D43 0.09666 -0.00203 0.00000 -0.00425 -0.00407 0.09259 D44 2.25272 -0.00521 0.00000 -0.00798 -0.00858 2.24414 D45 -2.05939 0.00393 0.00000 0.00432 0.00523 -2.05416 D46 -3.02330 -0.00263 0.00000 -0.00608 -0.00608 -3.02938 D47 -0.86725 -0.00580 0.00000 -0.00982 -0.01058 -0.87784 D48 1.10383 0.00333 0.00000 0.00249 0.00322 1.10705 Item Value Threshold Converged? Maximum Force 0.134049 0.000450 NO RMS Force 0.027953 0.000300 NO Maximum Displacement 0.197792 0.001800 NO RMS Displacement 0.045979 0.001200 NO Predicted change in Energy=-7.092200D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.844273 0.003550 0.172837 2 6 0 -2.628520 -0.660973 -0.000107 3 6 0 -1.457272 0.071371 -0.166312 4 6 0 -1.503533 1.486636 -0.160544 5 6 0 -2.719922 2.142854 0.010101 6 6 0 -3.890156 1.400297 0.177847 7 1 0 -4.767202 -0.574524 0.304185 8 1 0 -2.597543 -1.757809 -0.006613 9 1 0 -2.758751 3.239498 0.011929 10 1 0 -4.848815 1.916003 0.313397 11 16 0 1.235133 0.876307 -0.029301 12 6 0 -0.075597 2.012308 -0.043441 13 6 0 0.027936 -0.246647 -0.037014 14 8 0 2.241957 2.159565 -0.045169 15 8 0 2.351369 -0.314423 -0.048728 16 1 0 0.085859 2.702497 -0.864464 17 1 0 -0.023330 2.601274 0.864932 18 1 0 0.247583 -0.939674 -0.849245 19 1 0 0.118207 -0.814441 0.887926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396265 0.000000 3 C 2.411928 1.391321 0.000000 4 C 2.791012 2.429724 1.416032 0.000000 5 C 2.422244 2.805335 2.432375 1.392603 0.000000 6 C 1.397509 2.423268 2.793459 2.412039 1.396058 7 H 1.096915 2.161951 3.405024 3.887916 3.414965 8 H 2.165392 1.097292 2.161393 3.427386 3.902618 9 H 3.416959 3.902663 3.429671 2.162832 1.097333 10 H 2.164795 3.415963 3.890418 3.405861 2.162321 11 S 5.157803 4.158353 2.813492 2.808918 4.153090 12 C 4.276074 3.696719 2.385657 1.526122 2.648087 13 C 3.885954 2.688826 1.524368 2.316232 3.641794 14 O 6.460505 5.628411 4.249650 3.807209 4.962215 15 O 6.207751 4.992169 3.829936 4.256358 5.635571 16 H 4.879164 4.407709 3.129136 2.121318 2.991734 17 H 4.671913 4.263515 3.085460 2.117787 2.865745 18 H 4.321759 3.011756 2.096459 3.070455 4.364234 19 H 4.108735 2.890789 2.092418 3.004045 4.191795 6 7 8 9 10 6 C 0.000000 7 H 2.164507 0.000000 8 H 3.417383 2.490819 0.000000 9 H 2.165702 4.320423 4.999941 0.000000 10 H 1.096975 2.491882 4.320594 2.492165 0.000000 11 S 5.156167 6.184186 4.650644 4.640849 6.181653 12 C 3.869676 5.368772 4.536006 2.950996 4.787507 13 C 4.255589 4.818431 3.029468 4.463320 5.346265 14 O 6.182963 7.531641 6.226401 5.116307 7.104009 15 O 6.476745 7.132058 5.155275 6.224737 7.546428 16 H 4.311709 5.971332 5.275498 3.024606 5.133900 17 H 4.106918 5.736241 5.136903 2.935553 4.905007 18 H 4.863256 5.158663 3.078004 5.219688 5.956501 19 H 4.634247 4.926006 3.010886 5.047641 5.697080 11 12 13 14 15 11 S 0.000000 12 C 1.734564 0.000000 13 C 1.648760 2.261336 0.000000 14 O 1.631164 2.322228 3.269834 0.000000 15 O 1.632237 3.362122 2.324450 2.476408 0.000000 16 H 2.313719 1.084669 3.063573 2.369552 3.860021 17 H 2.314928 1.083861 2.987774 2.480911 3.869788 18 H 2.223815 3.077006 1.090069 3.772181 2.336168 19 H 2.224289 2.982536 1.089061 3.771697 2.472722 16 17 18 19 16 H 0.000000 17 H 1.735793 0.000000 18 H 3.645792 3.943363 0.000000 19 H 3.929475 3.418724 1.746478 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 -3.255135 -0.702581 0.096007 2 6 0 -2.059873 -1.410648 -0.043808 3 6 0 -0.858991 -0.721140 -0.178843 4 6 0 -0.854437 0.694880 -0.175091 5 6 0 -2.050571 1.394665 -0.037587 6 6 0 -3.250849 0.694918 0.099022 7 1 0 -4.201463 -1.246900 0.202794 8 1 0 -2.068219 -2.507896 -0.048882 9 1 0 -2.049950 2.491998 -0.037400 10 1 0 -4.193626 1.244963 0.208453 11 16 0 1.855981 -0.013322 0.030109 12 6 0 0.587829 1.169048 -0.019903 13 6 0 0.609803 -1.092157 -0.009466 14 8 0 2.908390 1.232881 0.040633 15 8 0 2.928767 -1.243444 0.041364 16 1 0 0.796012 1.851744 -0.836661 17 1 0 0.636832 1.757126 0.889226 18 1 0 0.826111 -1.793859 -0.815117 19 1 0 0.654704 -1.661431 0.917876 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7575955 0.6207752 0.5110257 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4155192634 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 0.000126 -0.000216 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) = 0.923018625428E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005625221 0.001237529 -0.002299329 2 6 0.013851925 -0.015571205 -0.005141496 3 6 0.017898549 0.028342808 0.014712483 4 6 0.016081661 -0.006973066 0.014187822 5 6 0.009496966 0.013762177 -0.005374315 6 6 -0.005746604 -0.001439747 -0.002010726 7 1 0.003379771 0.001671416 -0.000023772 8 1 -0.000106489 0.003434945 0.001013475 9 1 0.000228559 -0.003589915 0.000953000 10 1 0.003394812 -0.001547960 0.000048692 11 16 0.180252445 0.046747142 -0.009381982 12 6 -0.048192059 0.033330432 -0.008297676 13 6 -0.062049703 -0.079902093 -0.007750543 14 8 -0.059092359 -0.089368785 0.002755048 15 8 -0.068103237 0.080088469 0.002823394 16 1 0.002090895 0.016998070 -0.009353863 17 1 0.000214526 0.015156094 0.010700492 18 1 0.002211250 -0.022513357 -0.011148349 19 1 -0.000185686 -0.019862955 0.013587644 ------------------------------------------------------------------- Cartesian Forces: Max 0.180252445 RMS 0.036466318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106808685 RMS 0.019979907 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= -7.23D-02 DEPred=-7.09D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0919D-01 Trust test= 1.02D+00 RLast= 3.03D-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)= 0.08933380 RMS(Int)= 0.00871300 Iteration 2 RMS(Cart)= 0.00999005 RMS(Int)= 0.00176383 Iteration 3 RMS(Cart)= 0.00002693 RMS(Int)= 0.00176375 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00176375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63856 0.00343 0.00418 0.00000 0.00424 2.64280 R2 2.64091 0.00049 0.01013 0.00000 0.01007 2.65098 R3 2.07287 -0.00373 -0.01019 0.00000 -0.01019 2.06268 R4 2.62922 -0.00571 -0.01282 0.00000 -0.01270 2.61652 R5 2.07358 -0.00344 -0.00893 0.00000 -0.00893 2.06465 R6 2.67591 0.01783 0.07788 0.00000 0.08045 2.75636 R7 2.88064 -0.01817 -0.03621 0.00000 -0.03363 2.84700 R8 2.63164 -0.00421 -0.00840 0.00000 -0.00846 2.62318 R9 2.88395 -0.01960 -0.05245 0.00000 -0.05318 2.83077 R10 2.63817 0.00344 0.00348 0.00000 0.00336 2.64152 R11 2.07366 -0.00359 -0.00918 0.00000 -0.00918 2.06448 R12 2.07298 -0.00369 -0.00994 0.00000 -0.00994 2.06305 R13 3.27785 0.04541 0.13105 0.00000 0.12800 3.40585 R14 3.11571 0.08283 0.18429 0.00000 0.18373 3.29943 R15 3.08245 -0.10681 -0.26016 0.00000 -0.26016 2.82229 R16 3.08448 -0.10503 -0.25611 0.00000 -0.25611 2.82837 R17 2.04973 0.01821 0.05544 0.00000 0.05544 2.10517 R18 2.04820 0.01721 0.05239 0.00000 0.05239 2.10058 R19 2.05993 0.02307 0.07585 0.00000 0.07585 2.13578 R20 2.05803 0.02188 0.07204 0.00000 0.07204 2.13007 A1 2.09983 0.00194 0.01093 0.00000 0.01120 2.11103 A2 2.09051 -0.00133 -0.00768 0.00000 -0.00782 2.08268 A3 2.09285 -0.00061 -0.00325 0.00000 -0.00338 2.08947 A4 2.09125 -0.00144 -0.00659 0.00000 -0.00615 2.08510 A5 2.09560 0.00056 0.00309 0.00000 0.00286 2.09846 A6 2.09633 0.00088 0.00350 0.00000 0.00326 2.09959 A7 2.09219 -0.00012 -0.00420 0.00000 -0.00513 2.08706 A8 2.34655 -0.02740 -0.09278 0.00000 -0.09543 2.25111 A9 1.81316 0.02787 0.10019 0.00000 0.10419 1.91734 A10 2.09439 -0.00027 0.00020 0.00000 0.00025 2.09464 A11 1.89021 0.02033 0.06948 0.00000 0.07005 1.96025 A12 2.27255 -0.01957 -0.06612 0.00000 -0.06670 2.20585 A13 2.09008 -0.00169 -0.00879 0.00000 -0.00871 2.08137 A14 2.09674 0.00088 0.00430 0.00000 0.00426 2.10100 A15 2.09636 0.00081 0.00449 0.00000 0.00445 2.10081 A16 2.09862 0.00158 0.00845 0.00000 0.00854 2.10715 A17 2.09324 -0.00057 -0.00260 0.00000 -0.00264 2.09060 A18 2.09133 -0.00101 -0.00585 0.00000 -0.00589 2.08544 A19 1.46333 0.02360 0.13616 0.00000 0.13153 1.59487 A20 1.52189 -0.00371 -0.02633 0.00000 -0.02405 1.49783 A21 1.57460 -0.00923 -0.05099 0.00000 -0.04872 1.52588 A22 1.72307 -0.01061 -0.05855 0.00000 -0.05855 1.66452 A23 2.07382 -0.02483 -0.12054 0.00000 -0.12432 1.94950 A24 1.87588 0.00797 0.02900 0.00000 0.03233 1.90821 A25 1.87193 0.00621 0.02110 0.00000 0.02389 1.89582 A26 1.88644 0.00860 0.05011 0.00000 0.05114 1.93757 A27 1.88874 0.01009 0.05471 0.00000 0.05541 1.94415 A28 1.85608 -0.00700 -0.02922 0.00000 -0.03208 1.82400 A29 2.17935 -0.04697 -0.18504 0.00000 -0.18108 1.99827 A30 1.83978 0.01292 0.03560 0.00000 0.03898 1.87876 A31 1.83544 0.01057 0.02691 0.00000 0.03071 1.86615 A32 1.86394 0.01730 0.08392 0.00000 0.08220 1.94615 A33 1.86547 0.01887 0.08698 0.00000 0.08392 1.94940 A34 1.85945 -0.01031 -0.04010 0.00000 -0.04573 1.81373 A35 3.24495 -0.01432 -0.08488 0.00000 -0.08261 3.16235 A36 3.29767 -0.01984 -0.10954 0.00000 -0.10727 3.19040 A37 3.16281 -0.00091 -0.00654 0.00000 -0.00634 3.15647 A38 3.12520 0.00185 0.01097 0.00000 0.01012 3.13532 D1 0.00158 0.00050 0.00203 0.00000 0.00203 0.00361 D2 -3.13816 0.00171 0.00850 0.00000 0.00837 -3.12979 D3 -3.14120 0.00001 -0.00016 0.00000 -0.00007 -3.14127 D4 0.00225 0.00122 0.00632 0.00000 0.00627 0.00852 D5 -0.00021 -0.00023 -0.00093 0.00000 -0.00082 -0.00102 D6 3.14073 -0.00034 -0.00135 0.00000 -0.00129 3.13944 D7 -3.14061 0.00026 0.00126 0.00000 0.00130 -3.13932 D8 0.00032 0.00015 0.00083 0.00000 0.00083 0.00115 D9 -0.00099 -0.00001 0.00001 0.00000 -0.00032 -0.00131 D10 2.82670 0.00713 0.03604 0.00000 0.03594 2.86264 D11 3.13875 -0.00122 -0.00647 0.00000 -0.00667 3.13208 D12 -0.31675 0.00592 0.02957 0.00000 0.02959 -0.28715 D13 -0.00097 -0.00075 -0.00314 0.00000 -0.00262 -0.00360 D14 2.92147 -0.00127 0.00236 0.00000 0.00461 2.92608 D15 -2.91350 0.00199 -0.00086 0.00000 -0.00317 -2.91667 D16 0.00894 0.00147 0.00464 0.00000 0.00407 0.01301 D17 -2.94104 -0.00322 -0.01700 0.00000 -0.01653 -2.95757 D18 1.18009 -0.00410 -0.02901 0.00000 -0.02891 1.15118 D19 -0.78120 -0.00220 -0.00942 0.00000 -0.00737 -0.78856 D20 -0.07888 0.00110 0.00740 0.00000 0.00667 -0.07220 D21 -2.24093 0.00021 -0.00460 0.00000 -0.00571 -2.24665 D22 2.08097 0.00212 0.01499 0.00000 0.01583 2.09680 D23 0.00234 0.00102 0.00422 0.00000 0.00381 0.00614 D24 -3.13840 0.00131 0.00637 0.00000 0.00608 -3.13232 D25 -2.86558 -0.00486 -0.02580 0.00000 -0.02575 -2.89133 D26 0.27686 -0.00457 -0.02365 0.00000 -0.02347 0.25339 D27 0.05417 -0.00090 -0.00670 0.00000 -0.00619 0.04798 D28 2.20105 -0.00057 -0.00149 0.00000 -0.00157 2.19948 D29 -2.09243 -0.00182 -0.01136 0.00000 -0.01075 -2.10318 D30 2.94667 0.00268 0.01474 0.00000 0.01470 2.96137 D31 -1.18964 0.00300 0.01995 0.00000 0.01932 -1.17032 D32 0.80007 0.00176 0.01008 0.00000 0.01014 0.81021 D33 -0.00176 -0.00054 -0.00220 0.00000 -0.00216 -0.00391 D34 3.14049 -0.00043 -0.00178 0.00000 -0.00169 3.13880 D35 3.13898 -0.00082 -0.00435 0.00000 -0.00443 3.13455 D36 -0.00195 -0.00071 -0.00393 0.00000 -0.00396 -0.00592 D37 -0.07937 0.00039 0.00322 0.00000 0.00388 -0.07549 D38 -2.22100 0.00052 0.00849 0.00000 0.01076 -2.21024 D39 2.05888 -0.00086 -0.00884 0.00000 -0.01088 2.04800 D40 3.04906 0.00172 0.01087 0.00000 0.01150 3.06056 D41 0.90742 0.00186 0.01615 0.00000 0.01838 0.92580 D42 -1.09588 0.00048 -0.00118 0.00000 -0.00326 -1.09914 D43 0.09259 -0.00147 -0.00814 0.00000 -0.00728 0.08531 D44 2.24414 -0.00309 -0.01715 0.00000 -0.02053 2.22361 D45 -2.05416 0.00189 0.01047 0.00000 0.01542 -2.03874 D46 -3.02938 -0.00201 -0.01216 0.00000 -0.01218 -3.04156 D47 -0.87784 -0.00364 -0.02117 0.00000 -0.02543 -0.90326 D48 1.10705 0.00135 0.00645 0.00000 0.01052 1.11757 Item Value Threshold Converged? Maximum Force 0.106809 0.000450 NO RMS Force 0.019980 0.000300 NO Maximum Displacement 0.393438 0.001800 NO RMS Displacement 0.093719 0.001200 NO Predicted change in Energy=-6.888680D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.792319 0.007747 0.172697 2 6 0 -2.579080 -0.666757 0.002636 3 6 0 -1.412283 0.060739 -0.160010 4 6 0 -1.465739 1.518349 -0.153254 5 6 0 -2.681480 2.167830 0.011193 6 6 0 -3.844125 1.409623 0.176478 7 1 0 -4.710723 -0.568005 0.301024 8 1 0 -2.553856 -1.758966 -0.009420 9 1 0 -2.729596 3.259243 0.008527 10 1 0 -4.801948 1.916504 0.308742 11 16 0 1.194764 0.889218 -0.032850 12 6 0 -0.105833 2.136864 -0.043510 13 6 0 0.016766 -0.399494 -0.034489 14 8 0 2.147356 2.039451 -0.040142 15 8 0 2.253000 -0.169132 -0.046034 16 1 0 0.039664 2.858480 -0.879639 17 1 0 -0.073941 2.763628 0.873967 18 1 0 0.212841 -1.139015 -0.866371 19 1 0 0.079661 -1.022640 0.902674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398508 0.000000 3 C 2.403762 1.384601 0.000000 4 C 2.793052 2.457340 1.458605 0.000000 5 C 2.434339 2.836450 2.465767 1.388127 0.000000 6 C 1.402838 2.437604 2.801173 2.403595 1.397834 7 H 1.091523 2.154689 3.389332 3.884477 3.418570 8 H 2.165232 1.092566 2.153414 3.456223 3.928924 9 H 3.424699 3.928889 3.463257 2.157365 1.092476 10 H 2.163611 3.421708 3.892740 3.391499 2.155942 11 S 5.068554 4.082183 2.738474 2.736526 4.081918 12 C 4.262636 3.738900 2.455744 1.497981 2.576414 13 C 3.836392 2.609833 1.506570 2.426942 3.724752 14 O 6.281152 5.446522 4.074396 3.652232 4.830816 15 O 6.051860 4.857880 3.674252 4.085108 5.460198 16 H 4.890622 4.479233 3.233167 2.142387 2.945370 17 H 4.681132 4.336183 3.188397 2.131432 2.810448 18 H 4.293720 2.961930 2.139949 3.223003 4.481344 19 H 4.072689 2.829422 2.128123 3.155926 4.312510 6 7 8 9 10 6 C 0.000000 7 H 2.162756 0.000000 8 H 3.426267 2.483311 0.000000 9 H 2.165982 4.319519 5.021317 0.000000 10 H 1.091718 2.486195 4.320211 2.487513 0.000000 11 S 5.070014 6.091777 4.589726 4.584684 6.093649 12 C 3.814722 5.351638 4.601247 2.854221 4.714461 13 C 4.268945 4.742374 2.908074 4.575009 5.357393 14 O 6.028388 7.344962 6.044032 5.027417 6.959143 15 O 6.302136 6.983765 5.063080 6.048388 7.365327 16 H 4.277661 5.975026 5.366976 2.935686 5.073537 17 H 4.066216 5.738274 5.232992 2.836746 4.836440 18 H 4.903271 5.092185 2.961979 5.363586 5.988756 19 H 4.673261 4.849377 2.882622 5.198649 5.729000 11 12 13 14 15 11 S 0.000000 12 C 1.802300 0.000000 13 C 1.745984 2.539335 0.000000 14 O 1.493493 2.255297 3.238503 0.000000 15 O 1.496710 3.298745 2.248097 2.211116 0.000000 16 H 2.435015 1.114006 3.365887 2.412039 3.841899 17 H 2.438306 1.111582 3.292242 2.508821 3.855143 18 H 2.402636 3.392644 1.130206 3.811515 2.403305 19 H 2.402886 3.303352 1.127183 3.813222 2.520302 16 17 18 19 16 H 0.000000 17 H 1.759840 0.000000 18 H 4.001266 4.282714 0.000000 19 H 4.270987 3.789490 1.777864 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 -3.194416 -0.704535 0.093270 2 6 0 -2.002376 -1.423065 -0.043042 3 6 0 -0.805718 -0.738827 -0.173224 4 6 0 -0.806056 0.719769 -0.167944 5 6 0 -2.001354 1.413379 -0.037312 6 6 0 -3.195060 0.698301 0.095622 7 1 0 -4.136446 -1.246235 0.196043 8 1 0 -2.016744 -2.515478 -0.054402 9 1 0 -2.009474 2.505817 -0.041305 10 1 0 -4.137027 1.239954 0.201243 11 16 0 1.825322 -0.005975 0.026282 12 6 0 0.571968 1.288321 -0.020478 13 6 0 0.601531 -1.250811 -0.008075 14 8 0 2.819133 1.108696 0.045451 15 8 0 2.844146 -1.102276 0.042479 16 1 0 0.766874 2.003300 -0.852239 17 1 0 0.601265 1.914426 0.897535 18 1 0 0.793467 -1.997836 -0.834197 19 1 0 0.615591 -1.874894 0.930469 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7171142 0.6509502 0.5298071 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.1638101786 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000211 0.000312 -0.000480 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) = 0.272003931903E-01 A.U. after 17 cycles NFock= 16 Conv=0.82D-08 -V/T= 1.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007453709 0.010662186 -0.002070955 2 6 0.008041784 -0.006840321 -0.005657537 3 6 0.015470113 0.041844104 0.014975530 4 6 0.009975601 -0.030751926 0.012851843 5 6 0.007352490 0.004082201 -0.005628492 6 6 -0.006543257 -0.011474340 -0.001742234 7 1 0.000792356 0.000852710 0.000404274 8 1 -0.000260034 0.001417470 0.001269650 9 1 0.000003147 -0.001664997 0.001050696 10 1 0.000943789 -0.000899847 0.000376917 11 16 0.069237001 0.017805765 -0.004176072 12 6 -0.037995992 -0.001127266 -0.007914381 13 6 -0.052295351 -0.026993400 -0.007640499 14 8 -0.011315127 -0.002177524 0.001593215 15 8 -0.012050908 -0.000047812 0.001099050 16 1 0.004001653 0.000097957 0.003620085 17 1 0.004314575 0.000769440 -0.002905921 18 1 0.003499674 0.002988543 0.007710864 19 1 0.004282194 0.001457059 -0.007216035 ------------------------------------------------------------------- Cartesian Forces: Max 0.069237001 RMS 0.016049315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030343157 RMS 0.006198689 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00946 0.01112 0.01559 0.01595 0.01822 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02156 Eigenvalues --- 0.02157 0.02619 0.04050 0.05138 0.06891 Eigenvalues --- 0.07231 0.10102 0.10893 0.11018 0.11623 Eigenvalues --- 0.13148 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.17839 0.22000 0.22333 0.22442 0.23235 Eigenvalues --- 0.23718 0.27619 0.27968 0.32140 0.33711 Eigenvalues --- 0.33722 0.33726 0.33737 0.35890 0.36951 Eigenvalues --- 0.37200 0.37230 0.37230 0.37652 0.41254 Eigenvalues --- 0.42268 0.45845 0.46372 0.46464 0.46543 Eigenvalues --- 0.47570 RFO step: Lambda=-1.67609793D-02 EMin= 9.45512056D-03 Quartic linear search produced a step of 0.05774. Iteration 1 RMS(Cart)= 0.03767890 RMS(Int)= 0.00142001 Iteration 2 RMS(Cart)= 0.00166736 RMS(Int)= 0.00066151 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00066150 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64280 0.00468 0.00024 0.01277 0.01276 2.65556 R2 2.65098 -0.01194 0.00058 -0.02045 -0.02036 2.63062 R3 2.06268 -0.00107 -0.00059 -0.00353 -0.00412 2.05856 R4 2.61652 0.00073 -0.00073 -0.00127 -0.00176 2.61476 R5 2.06465 -0.00144 -0.00052 -0.00455 -0.00507 2.05958 R6 2.75636 -0.02952 0.00465 -0.07597 -0.07030 2.68607 R7 2.84700 -0.01499 -0.00194 -0.05577 -0.05744 2.78956 R8 2.62318 -0.00062 -0.00049 -0.00410 -0.00434 2.61884 R9 2.83077 -0.01101 -0.00307 -0.04835 -0.05128 2.77950 R10 2.64152 0.00541 0.00019 0.01419 0.01414 2.65566 R11 2.06448 -0.00167 -0.00053 -0.00524 -0.00577 2.05871 R12 2.06305 -0.00120 -0.00057 -0.00390 -0.00448 2.05857 R13 3.40585 0.01369 0.00739 0.05333 0.06034 3.46619 R14 3.29943 0.03034 0.01061 0.07742 0.08765 3.38709 R15 2.82229 -0.00890 -0.01502 -0.03319 -0.04821 2.77408 R16 2.82837 -0.00850 -0.01479 -0.03194 -0.04673 2.78164 R17 2.10517 -0.00213 0.00320 -0.00327 -0.00007 2.10510 R18 2.10058 -0.00184 0.00302 -0.00262 0.00040 2.10099 R19 2.13578 -0.00702 0.00438 -0.01534 -0.01096 2.12482 R20 2.13007 -0.00657 0.00416 -0.01428 -0.01013 2.11994 A1 2.11103 -0.00357 0.00065 -0.00845 -0.00789 2.10314 A2 2.08268 0.00214 -0.00045 0.00625 0.00584 2.08852 A3 2.08947 0.00144 -0.00020 0.00221 0.00205 2.09152 A4 2.08510 0.00127 -0.00035 -0.00225 -0.00198 2.08312 A5 2.09846 -0.00106 0.00016 -0.00142 -0.00162 2.09684 A6 2.09959 -0.00022 0.00019 0.00355 0.00334 2.10294 A7 2.08706 0.00233 -0.00030 0.01107 0.01029 2.09734 A8 2.25111 -0.01096 -0.00551 -0.01827 -0.02726 2.22386 A9 1.91734 0.00926 0.00602 0.02889 0.03456 1.95191 A10 2.09464 0.00112 0.00001 0.00607 0.00547 2.10010 A11 1.96025 0.00434 0.00404 0.00205 0.00547 1.96573 A12 2.20585 -0.00492 -0.00385 0.00943 0.00333 2.20918 A13 2.08137 0.00183 -0.00050 -0.00029 -0.00016 2.08121 A14 2.10100 -0.00069 0.00025 0.00144 0.00132 2.10232 A15 2.10081 -0.00114 0.00026 -0.00119 -0.00132 2.09949 A16 2.10715 -0.00298 0.00049 -0.00612 -0.00571 2.10144 A17 2.09060 0.00109 -0.00015 0.00074 0.00062 2.09122 A18 2.08544 0.00189 -0.00034 0.00539 0.00508 2.09052 A19 1.59487 -0.01455 0.00759 -0.05308 -0.04589 1.54898 A20 1.49783 0.00256 -0.00139 -0.00403 -0.00534 1.49250 A21 1.52588 0.00079 -0.00281 -0.01644 -0.01916 1.50672 A22 1.66452 0.01121 -0.00338 0.07399 0.07060 1.73512 A23 1.94950 0.00356 -0.00718 0.02081 0.01409 1.96360 A24 1.90821 0.00316 0.00187 0.02931 0.03118 1.93939 A25 1.89582 0.00143 0.00138 0.02234 0.02367 1.91948 A26 1.93757 -0.00439 0.00295 -0.03109 -0.02901 1.90856 A27 1.94415 -0.00242 0.00320 -0.01734 -0.01439 1.92976 A28 1.82400 -0.00150 -0.00185 -0.02522 -0.02793 1.79608 A29 1.99827 -0.00255 -0.01046 0.00194 -0.00760 1.99067 A30 1.87876 0.00545 0.00225 0.03496 0.03692 1.91568 A31 1.86615 0.00357 0.00177 0.02792 0.02968 1.89583 A32 1.94615 -0.00315 0.00475 -0.02715 -0.02219 1.92396 A33 1.94940 -0.00033 0.00485 -0.00975 -0.00589 1.94351 A34 1.81373 -0.00259 -0.00264 -0.02752 -0.03102 1.78270 A35 3.16235 0.01377 -0.00477 0.06997 0.06527 3.22762 A36 3.19040 0.01200 -0.00619 0.05755 0.05144 3.24184 A37 3.15647 0.00003 -0.00037 -0.00796 -0.00962 3.14685 A38 3.13532 0.00041 0.00058 0.02637 0.02724 3.16256 D1 0.00361 -0.00016 0.00012 -0.00572 -0.00573 -0.00212 D2 -3.12979 0.00073 0.00048 0.01177 0.01156 -3.11823 D3 -3.14127 -0.00006 0.00000 0.00059 0.00079 -3.14048 D4 0.00852 0.00083 0.00036 0.01808 0.01808 0.02660 D5 -0.00102 -0.00011 -0.00005 0.00086 0.00117 0.00015 D6 3.13944 0.00018 -0.00007 0.00643 0.00650 -3.13725 D7 -3.13932 -0.00022 0.00007 -0.00548 -0.00537 3.13850 D8 0.00115 0.00007 0.00005 0.00009 -0.00004 0.00110 D9 -0.00131 0.00039 -0.00002 0.00500 0.00453 0.00323 D10 2.86264 0.00511 0.00208 0.11668 0.11709 2.97974 D11 3.13208 -0.00050 -0.00038 -0.01253 -0.01284 3.11925 D12 -0.28715 0.00422 0.00171 0.09915 0.09972 -0.18743 D13 -0.00360 -0.00037 -0.00015 0.00045 0.00119 -0.00241 D14 2.92608 0.00149 0.00027 0.08323 0.08479 3.01088 D15 -2.91667 -0.00138 -0.00018 -0.08483 -0.08626 -3.00293 D16 0.01301 0.00048 0.00024 -0.00205 -0.00265 0.01036 D17 -2.95757 -0.00387 -0.00095 -0.09661 -0.09646 -3.05403 D18 1.15118 -0.00219 -0.00167 -0.08961 -0.09063 1.06054 D19 -0.78856 -0.00332 -0.00043 -0.08671 -0.08663 -0.87519 D20 -0.07220 -0.00006 0.00039 0.00496 0.00611 -0.06609 D21 -2.24665 0.00162 -0.00033 0.01197 0.01194 -2.23471 D22 2.09680 0.00049 0.00091 0.01487 0.01594 2.11274 D23 0.00614 0.00010 0.00022 -0.00525 -0.00573 0.00041 D24 -3.13232 0.00047 0.00035 0.00995 0.01015 -3.12216 D25 -2.89133 -0.00339 -0.00149 -0.09957 -0.10224 -2.99357 D26 0.25339 -0.00302 -0.00136 -0.08437 -0.08636 0.16704 D27 0.04798 -0.00017 -0.00036 -0.00047 -0.00041 0.04757 D28 2.19948 -0.00110 -0.00009 -0.00521 -0.00526 2.19422 D29 -2.10318 -0.00047 -0.00062 -0.00793 -0.00869 -2.11187 D30 2.96137 0.00283 0.00085 0.08809 0.08983 3.05119 D31 -1.17032 0.00189 0.00112 0.08336 0.08498 -1.08534 D32 0.81021 0.00252 0.00059 0.08064 0.08154 0.89175 D33 -0.00391 0.00015 -0.00012 0.00469 0.00461 0.00070 D34 3.13880 -0.00014 -0.00010 -0.00086 -0.00071 3.13809 D35 3.13455 -0.00022 -0.00026 -0.01050 -0.01124 3.12331 D36 -0.00592 -0.00050 -0.00023 -0.01605 -0.01656 -0.02248 D37 -0.07549 0.00085 0.00022 0.00514 0.00526 -0.07022 D38 -2.21024 -0.00260 0.00062 -0.02508 -0.02381 -2.23406 D39 2.04800 0.00349 -0.00063 0.03628 0.03550 2.08350 D40 3.06056 0.00144 0.00066 0.03197 0.03226 3.09282 D41 0.92580 -0.00201 0.00106 0.00174 0.00319 0.92899 D42 -1.09914 0.00408 -0.00019 0.06310 0.06250 -1.03664 D43 0.08531 -0.00093 -0.00042 -0.00766 -0.00826 0.07705 D44 2.22361 0.00192 -0.00119 0.01899 0.01761 2.24122 D45 -2.03874 -0.00351 0.00089 -0.03863 -0.03743 -2.07617 D46 -3.04156 -0.00098 -0.00070 -0.01551 -0.01593 -3.05750 D47 -0.90326 0.00186 -0.00147 0.01114 0.00994 -0.89333 D48 1.11757 -0.00356 0.00061 -0.04648 -0.04510 1.07247 Item Value Threshold Converged? Maximum Force 0.030343 0.000450 NO RMS Force 0.006199 0.000300 NO Maximum Displacement 0.152711 0.001800 NO RMS Displacement 0.038249 0.001200 NO Predicted change in Energy=-1.007462D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.794259 0.011090 0.148053 2 6 0 -2.560495 -0.651979 0.034363 3 6 0 -1.398937 0.091278 -0.079199 4 6 0 -1.456531 1.511513 -0.076538 5 6 0 -2.674834 2.162225 0.036762 6 6 0 -3.851379 1.401981 0.149383 7 1 0 -4.711773 -0.569089 0.238781 8 1 0 -2.524538 -1.741040 0.012031 9 1 0 -2.723173 3.250461 0.020872 10 1 0 -4.813423 1.904512 0.242202 11 16 0 1.228818 0.893496 -0.066655 12 6 0 -0.123756 2.131837 -0.028583 13 6 0 -0.008930 -0.401982 -0.018713 14 8 0 2.132278 2.050518 -0.071380 15 8 0 2.224705 -0.189803 -0.104117 16 1 0 0.013209 2.853949 -0.865676 17 1 0 -0.037293 2.777082 0.872676 18 1 0 0.168779 -1.140511 -0.847736 19 1 0 0.104662 -1.041867 0.895691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405261 0.000000 3 C 2.407414 1.383671 0.000000 4 C 2.786876 2.431406 1.421405 0.000000 5 C 2.427525 2.816528 2.435197 1.385830 0.000000 6 C 1.392065 2.428655 2.790102 2.407973 1.405316 7 H 1.089345 2.162557 3.392945 3.876200 3.413211 8 H 2.168099 1.089883 2.152369 3.424557 3.906237 9 H 3.414224 3.905853 3.426960 2.153557 1.089424 10 H 2.152350 3.413874 3.879412 3.394815 2.163836 11 S 5.104512 4.093604 2.747509 2.755566 4.105956 12 C 4.242801 3.700175 2.406767 1.470847 2.552096 13 C 3.811450 2.564332 1.476171 2.400075 3.699363 14 O 6.271463 5.416345 4.038336 3.629064 4.809626 15 O 6.027592 4.809462 3.634612 4.055458 5.436669 16 H 4.858632 4.441347 3.200790 2.141264 2.918639 17 H 4.721290 4.339099 3.158114 2.125302 2.834330 18 H 4.245403 2.909587 2.136746 3.204624 4.447082 19 H 4.107221 2.827890 2.120197 3.146793 4.327767 6 7 8 9 10 6 C 0.000000 7 H 2.152531 0.000000 8 H 3.414375 2.491762 0.000000 9 H 2.169387 4.311725 4.995460 0.000000 10 H 1.089349 2.475692 4.310688 2.495939 0.000000 11 S 5.110150 6.125607 4.586356 4.602302 6.134023 12 C 3.802570 5.330702 4.556817 2.830325 4.702976 13 C 4.248171 4.712850 2.849966 4.550717 5.335836 14 O 6.022747 7.334819 6.005731 5.002377 6.954309 15 O 6.286242 6.955297 4.997513 6.027648 7.351282 16 H 4.251306 5.938221 5.322073 2.903615 5.042342 17 H 4.118411 5.783549 5.228817 2.857203 4.895947 18 H 4.860060 5.032576 2.890292 5.329025 5.939905 19 H 4.709526 4.883963 2.860488 5.214023 5.770248 11 12 13 14 15 11 S 0.000000 12 C 1.834228 0.000000 13 C 1.792368 2.536439 0.000000 14 O 1.467979 2.257904 3.256118 0.000000 15 O 1.471982 3.303178 2.245315 2.242466 0.000000 16 H 2.441212 1.113971 3.364361 2.401428 3.838634 17 H 2.456274 1.111795 3.301792 2.475112 3.856575 18 H 2.423005 3.385978 1.124404 3.826320 2.384040 19 H 2.436281 3.313435 1.121825 3.822211 2.494035 16 17 18 19 16 H 0.000000 17 H 1.740784 0.000000 18 H 3.997529 4.283670 0.000000 19 H 4.276466 3.821656 1.747392 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 -3.197619 -0.704454 0.048980 2 6 0 -1.985201 -1.411458 -0.021365 3 6 0 -0.794527 -0.710454 -0.095080 4 6 0 -0.801267 0.710935 -0.095421 5 6 0 -1.998673 1.405035 -0.024920 6 6 0 -3.204891 0.687590 0.047346 7 1 0 -4.137919 -1.251260 0.108227 8 1 0 -1.987527 -2.501149 -0.041667 9 1 0 -2.007419 2.494271 -0.043246 10 1 0 -4.150954 1.224397 0.106373 11 16 0 1.858265 -0.002735 0.008068 12 6 0 0.550411 1.283273 -0.001689 13 6 0 0.573987 -1.253008 0.013948 14 8 0 2.802211 1.121213 0.033877 15 8 0 2.815407 -1.121040 0.005948 16 1 0 0.742079 1.998392 -0.834035 17 1 0 0.628651 1.926767 0.901573 18 1 0 0.753746 -1.999035 -0.807888 19 1 0 0.632833 -1.894764 0.932194 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7373731 0.6526937 0.5307815 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8919158952 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000230 -0.000163 -0.000135 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.160647324041E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000783880 -0.001213864 -0.001019135 2 6 -0.003857337 -0.006323899 -0.004456700 3 6 0.003109414 0.013815244 0.008133206 4 6 0.000247986 -0.009560637 0.006861450 5 6 -0.003971008 0.003931150 -0.003995397 6 6 -0.000528275 0.001164387 -0.000879540 7 1 0.000431076 -0.000437378 0.000080347 8 1 -0.000412966 0.000537484 0.001568399 9 1 -0.000406904 -0.000515231 0.001326559 10 1 0.000450211 0.000536375 0.000046474 11 16 0.019153330 0.007633473 0.001623293 12 6 -0.011425856 0.007763686 -0.005658680 13 6 -0.021702026 -0.022301154 -0.003738079 14 8 0.004185286 0.002516421 0.000509654 15 8 0.004320741 -0.001594858 -0.001317505 16 1 0.001743748 -0.000601235 0.002626588 17 1 0.003432687 -0.000642041 -0.002033163 18 1 0.002231593 0.002855204 0.004898898 19 1 0.003782179 0.002436874 -0.004576667 ------------------------------------------------------------------- Cartesian Forces: Max 0.022301154 RMS 0.006384695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020424924 RMS 0.002979369 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.11D-02 DEPred=-1.01D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 8.4853D-01 1.2321D+00 Trust test= 1.11D+00 RLast= 4.11D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00930 0.01106 0.01514 0.01585 0.01653 Eigenvalues --- 0.02130 0.02154 0.02155 0.02155 0.02157 Eigenvalues --- 0.02170 0.02654 0.03954 0.05041 0.06703 Eigenvalues --- 0.07119 0.09399 0.10596 0.11220 0.11675 Eigenvalues --- 0.13169 0.15955 0.15996 0.16000 0.16000 Eigenvalues --- 0.18738 0.21999 0.22623 0.22713 0.23792 Eigenvalues --- 0.23913 0.26350 0.27847 0.31654 0.33712 Eigenvalues --- 0.33722 0.33726 0.33740 0.35891 0.36600 Eigenvalues --- 0.37206 0.37230 0.37230 0.38392 0.40701 Eigenvalues --- 0.42265 0.44019 0.46002 0.46450 0.46466 Eigenvalues --- 0.51806 RFO step: Lambda=-5.24888571D-03 EMin= 9.30337192D-03 Quartic linear search produced a step of 0.39956. Iteration 1 RMS(Cart)= 0.05104070 RMS(Int)= 0.00201843 Iteration 2 RMS(Cart)= 0.00239048 RMS(Int)= 0.00112787 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00112787 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65556 0.00029 0.00510 -0.00020 0.00443 2.65999 R2 2.63062 0.00201 -0.00813 0.01117 0.00196 2.63258 R3 2.05856 -0.00012 -0.00164 -0.00017 -0.00182 2.05675 R4 2.61476 0.00637 -0.00070 0.01756 0.01748 2.63224 R5 2.05958 -0.00058 -0.00203 -0.00178 -0.00381 2.05577 R6 2.68607 -0.00328 -0.02809 0.00019 -0.02568 2.66038 R7 2.78956 0.00290 -0.02295 0.02206 -0.00039 2.78917 R8 2.61884 0.00520 -0.00173 0.01453 0.01328 2.63212 R9 2.77950 0.00510 -0.02049 0.02662 0.00651 2.78600 R10 2.65566 0.00028 0.00565 -0.00076 0.00427 2.65993 R11 2.05871 -0.00052 -0.00230 -0.00141 -0.00371 2.05500 R12 2.05857 -0.00015 -0.00179 -0.00019 -0.00198 2.05659 R13 3.46619 0.01001 0.02411 0.03425 0.05756 3.52375 R14 3.38709 0.02042 0.03502 0.04954 0.08380 3.47089 R15 2.77408 0.00456 -0.01926 0.01541 -0.00386 2.77022 R16 2.78164 0.00413 -0.01867 0.01371 -0.00496 2.77668 R17 2.10510 -0.00215 -0.00003 -0.00558 -0.00561 2.09949 R18 2.10099 -0.00175 0.00016 -0.00436 -0.00420 2.09679 R19 2.12482 -0.00513 -0.00438 -0.01368 -0.01806 2.10676 R20 2.11994 -0.00474 -0.00405 -0.01254 -0.01658 2.10336 A1 2.10314 -0.00008 -0.00315 0.00261 -0.00069 2.10245 A2 2.08852 -0.00057 0.00233 -0.00678 -0.00438 2.08415 A3 2.09152 0.00065 0.00082 0.00418 0.00507 2.09658 A4 2.08312 -0.00053 -0.00079 -0.00665 -0.00590 2.07722 A5 2.09684 -0.00031 -0.00065 -0.00079 -0.00223 2.09461 A6 2.10294 0.00084 0.00134 0.00778 0.00829 2.11123 A7 2.09734 0.00052 0.00411 0.00394 0.00642 2.10377 A8 2.22386 -0.00281 -0.01089 -0.00082 -0.01814 2.20571 A9 1.95191 0.00255 0.01381 0.00963 0.02169 1.97360 A10 2.10010 -0.00035 0.00218 0.00044 0.00180 2.10190 A11 1.96573 0.00117 0.00219 0.00049 0.00178 1.96750 A12 2.20918 -0.00063 0.00133 0.00819 0.00434 2.21352 A13 2.08121 0.00008 -0.00006 -0.00449 -0.00329 2.07792 A14 2.10232 0.00054 0.00053 0.00686 0.00673 2.10906 A15 2.09949 -0.00062 -0.00053 -0.00218 -0.00338 2.09612 A16 2.10144 0.00035 -0.00228 0.00419 0.00161 2.10305 A17 2.09122 0.00052 0.00025 0.00416 0.00455 2.09577 A18 2.09052 -0.00088 0.00203 -0.00833 -0.00616 2.08436 A19 1.54898 -0.00484 -0.01834 -0.00566 -0.02452 1.52446 A20 1.49250 0.00351 -0.00213 0.01377 0.01204 1.50454 A21 1.50672 0.00405 -0.00766 0.02110 0.01385 1.52057 A22 1.73512 -0.00268 0.02821 -0.02778 0.00042 1.73554 A23 1.96360 0.00211 0.00563 0.00307 0.00968 1.97328 A24 1.93939 0.00148 0.01246 0.01979 0.03194 1.97132 A25 1.91948 0.00158 0.00946 0.02120 0.03043 1.94991 A26 1.90856 -0.00215 -0.01159 -0.00869 -0.02153 1.88703 A27 1.92976 -0.00262 -0.00575 -0.02609 -0.03217 1.89759 A28 1.79608 -0.00071 -0.01116 -0.01079 -0.02322 1.77285 A29 1.99067 -0.00092 -0.00304 -0.00449 -0.00607 1.98460 A30 1.91568 0.00282 0.01475 0.02349 0.03737 1.95305 A31 1.89583 0.00348 0.01186 0.03451 0.04603 1.94186 A32 1.92396 -0.00188 -0.00887 -0.01726 -0.02593 1.89803 A33 1.94351 -0.00230 -0.00235 -0.02620 -0.02989 1.91362 A34 1.78270 -0.00109 -0.01240 -0.00939 -0.02347 1.75923 A35 3.22762 0.00082 0.02608 -0.01401 0.01246 3.24008 A36 3.24184 0.00136 0.02055 -0.00668 0.01427 3.25611 A37 3.14685 0.00157 -0.00384 0.06973 0.06497 3.21182 A38 3.16256 -0.00022 0.01088 -0.00831 0.00215 3.16471 D1 -0.00212 0.00004 -0.00229 0.01209 0.00957 0.00745 D2 -3.11823 -0.00014 0.00462 -0.00309 0.00058 -3.11765 D3 -3.14048 0.00015 0.00032 0.00971 0.01025 -3.13023 D4 0.02660 -0.00003 0.00722 -0.00547 0.00126 0.02785 D5 0.00015 0.00001 0.00047 0.00036 0.00127 0.00141 D6 -3.13725 0.00010 0.00260 -0.00269 0.00008 -3.13716 D7 3.13850 -0.00009 -0.00215 0.00273 0.00057 3.13907 D8 0.00110 -0.00001 -0.00002 -0.00033 -0.00061 0.00049 D9 0.00323 -0.00008 0.00181 -0.01457 -0.01336 -0.01014 D10 2.97974 0.00226 0.04679 0.09004 0.13451 3.11425 D11 3.11925 0.00008 -0.00513 0.00054 -0.00445 3.11480 D12 -0.18743 0.00243 0.03985 0.10514 0.14343 -0.04400 D13 -0.00241 0.00008 0.00048 0.00476 0.00641 0.00400 D14 3.01088 0.00157 0.03388 0.07656 0.11173 3.12260 D15 -3.00293 -0.00147 -0.03446 -0.08377 -0.11960 -3.12253 D16 0.01036 0.00002 -0.00106 -0.01197 -0.01429 -0.00393 D17 -3.05403 -0.00152 -0.03854 -0.06543 -0.10248 3.12668 D18 1.06054 -0.00056 -0.03621 -0.05776 -0.09292 0.96762 D19 -0.87519 -0.00248 -0.03461 -0.07615 -0.11030 -0.98549 D20 -0.06609 0.00056 0.00244 0.03157 0.03507 -0.03102 D21 -2.23471 0.00151 0.00477 0.03925 0.04462 -2.19009 D22 2.11274 -0.00041 0.00637 0.02085 0.02725 2.13999 D23 0.00041 -0.00002 -0.00229 0.00767 0.00449 0.00490 D24 -3.12216 -0.00013 0.00406 -0.00408 -0.00021 -3.12238 D25 -2.99357 -0.00189 -0.04085 -0.07421 -0.11662 -3.11020 D26 0.16704 -0.00200 -0.03451 -0.08596 -0.12132 0.04571 D27 0.04757 -0.00031 -0.00016 -0.01121 -0.01099 0.03658 D28 2.19422 -0.00048 -0.00210 -0.00557 -0.00770 2.18652 D29 -2.11187 0.00041 -0.00347 0.00472 0.00109 -2.11078 D30 3.05119 0.00133 0.03589 0.06526 0.10221 -3.12978 D31 -1.08534 0.00117 0.03395 0.07090 0.10550 -0.97984 D32 0.89175 0.00206 0.03258 0.08119 0.11429 1.00605 D33 0.00070 -0.00002 0.00184 -0.01020 -0.00828 -0.00758 D34 3.13809 -0.00010 -0.00028 -0.00712 -0.00708 3.13101 D35 3.12331 0.00010 -0.00449 0.00163 -0.00351 3.11980 D36 -0.02248 0.00002 -0.00662 0.00471 -0.00231 -0.02479 D37 -0.07022 0.00074 0.00210 0.02435 0.02613 -0.04409 D38 -2.23406 -0.00107 -0.00951 0.00305 -0.00593 -2.23999 D39 2.08350 0.00237 0.01418 0.03476 0.04851 2.13200 D40 3.09282 0.00070 0.01289 0.02302 0.03576 3.12858 D41 0.92899 -0.00111 0.00127 0.00172 0.00370 0.93269 D42 -1.03664 0.00233 0.02497 0.03343 0.05814 -0.97851 D43 0.07705 -0.00085 -0.00330 -0.03189 -0.03500 0.04205 D44 2.24122 0.00071 0.00703 -0.01770 -0.01051 2.23071 D45 -2.07617 -0.00298 -0.01495 -0.05378 -0.06794 -2.14411 D46 -3.05750 0.00072 -0.00637 0.03662 0.03035 -3.02714 D47 -0.89333 0.00228 0.00397 0.05082 0.05485 -0.83848 D48 1.07247 -0.00141 -0.01802 0.01474 -0.00258 1.06989 Item Value Threshold Converged? Maximum Force 0.020425 0.000450 NO RMS Force 0.002979 0.000300 NO Maximum Displacement 0.239060 0.001800 NO RMS Displacement 0.050733 0.001200 NO Predicted change in Energy=-3.999645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.813516 0.008783 0.119069 2 6 0 -2.572023 -0.652962 0.072835 3 6 0 -1.403894 0.104486 0.028441 4 6 0 -1.463384 1.511000 0.017470 5 6 0 -2.692327 2.165434 0.055696 6 6 0 -3.872668 1.400608 0.111441 7 1 0 -4.729894 -0.576667 0.164667 8 1 0 -2.535149 -1.740084 0.056604 9 1 0 -2.746775 3.251216 0.029580 10 1 0 -4.835753 1.905842 0.151542 11 16 0 1.259923 0.895254 -0.075773 12 6 0 -0.128992 2.137430 -0.005220 13 6 0 -0.023013 -0.416363 0.009392 14 8 0 2.162078 2.050601 -0.092023 15 8 0 2.246217 -0.182826 -0.230622 16 1 0 0.001051 2.849376 -0.848161 17 1 0 0.029036 2.799010 0.871418 18 1 0 0.139952 -1.132053 -0.829726 19 1 0 0.172259 -1.074415 0.885587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407604 0.000000 3 C 2.413225 1.392919 0.000000 4 C 2.791076 2.432052 1.407814 0.000000 5 C 2.431507 2.821014 2.430701 1.392856 0.000000 6 C 1.393103 2.431115 2.789564 2.413642 1.407576 7 H 1.088384 2.161172 3.397765 3.879447 3.417992 8 H 2.167178 1.087868 2.164017 3.423413 3.908679 9 H 3.414575 3.908327 3.421293 2.162312 1.087461 10 H 2.155193 3.417331 3.877846 3.398051 2.161214 11 S 5.153987 4.135562 2.780665 2.793607 4.153423 12 C 4.257030 3.709552 2.399869 1.474290 2.564212 13 C 3.815847 2.560752 1.475967 2.406130 3.713900 14 O 6.318331 5.454186 4.064238 3.667033 4.858010 15 O 6.072839 4.850624 3.670555 4.085552 5.475904 16 H 4.853394 4.442444 3.205733 2.164518 2.922160 17 H 4.807974 4.395379 3.166127 2.148375 2.910780 18 H 4.222752 2.898095 2.156140 3.205332 4.436124 19 H 4.200865 2.892969 2.146803 3.180145 4.403543 6 7 8 9 10 6 C 0.000000 7 H 2.155757 0.000000 8 H 3.414075 2.486388 0.000000 9 H 2.167738 4.313201 4.995858 0.000000 10 H 1.088302 2.484800 4.312142 2.487717 0.000000 11 S 5.160807 6.172704 4.622241 4.649224 6.183060 12 C 3.817279 5.344482 4.563828 2.845086 4.715061 13 C 4.258126 4.712169 2.839946 4.568416 5.345588 14 O 6.073059 7.380224 6.037825 5.055007 7.003564 15 O 6.329694 6.998392 5.036767 6.065502 7.393435 16 H 4.245640 5.928358 5.321095 2.912465 5.028353 17 H 4.213833 5.877254 5.276585 2.935696 4.998214 18 H 4.837488 5.001268 2.882959 5.318331 5.911796 19 H 4.804838 4.979817 2.908674 5.288155 5.873749 11 12 13 14 15 11 S 0.000000 12 C 1.864689 0.000000 13 C 1.836715 2.556033 0.000000 14 O 1.465937 2.294358 3.297093 0.000000 15 O 1.469357 3.328065 2.293808 2.239304 0.000000 16 H 2.449476 1.111003 3.376541 2.424835 3.823136 17 H 2.456937 1.109574 3.329328 2.457275 3.875788 18 H 2.435725 3.382552 1.114849 3.842198 2.386694 19 H 2.446799 3.346675 1.113050 3.831556 2.518364 16 17 18 19 16 H 0.000000 17 H 1.720544 0.000000 18 H 3.983894 4.284793 0.000000 19 H 4.293172 3.876098 1.716585 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 -3.219893 -0.705929 -0.000539 2 6 0 -2.002293 -1.412121 0.009181 3 6 0 -0.806704 -0.697426 0.009546 4 6 0 -0.814784 0.710201 -0.011954 5 6 0 -2.019782 1.408579 -0.029107 6 6 0 -3.228305 0.687031 -0.018601 7 1 0 -4.157946 -1.257768 0.009886 8 1 0 -2.004110 -2.499955 0.000728 9 1 0 -2.033793 2.495399 -0.063693 10 1 0 -4.173324 1.226782 -0.021864 11 16 0 1.885993 -0.003545 0.012758 12 6 0 0.541170 1.288156 0.017826 13 6 0 0.554029 -1.267623 0.051475 14 8 0 2.829227 1.118531 0.027799 15 8 0 2.838262 -1.117419 -0.094375 16 1 0 0.731958 1.988866 -0.822967 17 1 0 0.686276 1.949956 0.896530 18 1 0 0.725904 -1.994746 -0.775955 19 1 0 0.688620 -1.925910 0.938844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7331327 0.6413288 0.5228872 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7914856604 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000117 -0.000336 0.000169 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.121028343711E-01 A.U. after 17 cycles NFock= 16 Conv=0.85D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003843462 -0.003334645 0.000145328 2 6 -0.002921430 0.001146519 -0.001391499 3 6 0.001406724 -0.003305129 0.000729073 4 6 0.002001992 0.003204967 0.000940662 5 6 -0.002548365 -0.001372738 -0.001338424 6 6 0.003482695 0.003625208 0.000003898 7 1 -0.000096803 -0.000138528 -0.000223165 8 1 0.000378696 0.000437615 0.000903345 9 1 0.000284595 -0.000145509 0.000763892 10 1 -0.000154997 0.000220360 -0.000209693 11 16 0.000390060 0.003896850 -0.006117768 12 6 -0.000456183 0.004100680 -0.002221708 13 6 -0.003981356 -0.009868723 0.004126089 14 8 0.000233419 0.003546898 0.005111204 15 8 -0.001440112 -0.003096137 -0.001184858 16 1 -0.001136852 -0.001737851 0.001023387 17 1 0.000492846 -0.001374605 -0.000721223 18 1 -0.000156056 0.002248957 0.000898050 19 1 0.000377666 0.001945811 -0.001236588 ------------------------------------------------------------------- Cartesian Forces: Max 0.009868723 RMS 0.002581801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004129787 RMS 0.001457052 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= -3.96D-03 DEPred=-4.00D-03 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 1.4270D+00 1.3780D+00 Trust test= 9.91D-01 RLast= 4.59D-01 DXMaxT set to 1.38D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00733 0.01109 0.01280 0.01494 0.02056 Eigenvalues --- 0.02152 0.02155 0.02155 0.02157 0.02164 Eigenvalues --- 0.02351 0.02709 0.03867 0.04952 0.06681 Eigenvalues --- 0.07042 0.09175 0.10668 0.11351 0.11701 Eigenvalues --- 0.13188 0.15947 0.15998 0.16000 0.16008 Eigenvalues --- 0.18380 0.21997 0.22281 0.22768 0.24154 Eigenvalues --- 0.24860 0.27066 0.27959 0.33576 0.33713 Eigenvalues --- 0.33725 0.33726 0.34252 0.35923 0.36369 Eigenvalues --- 0.37217 0.37230 0.37239 0.38383 0.40844 Eigenvalues --- 0.42295 0.43363 0.45968 0.46465 0.48032 Eigenvalues --- 0.50603 RFO step: Lambda=-4.17192302D-03 EMin= 7.33335635D-03 Quartic linear search produced a step of 0.15123. Iteration 1 RMS(Cart)= 0.06212001 RMS(Int)= 0.00532378 Iteration 2 RMS(Cart)= 0.00594507 RMS(Int)= 0.00115219 Iteration 3 RMS(Cart)= 0.00005917 RMS(Int)= 0.00115138 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00115138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65999 -0.00367 0.00067 -0.00695 -0.00639 2.65359 R2 2.63258 0.00243 0.00030 0.00644 0.00634 2.63892 R3 2.05675 0.00015 -0.00027 -0.00036 -0.00063 2.05611 R4 2.63224 -0.00120 0.00264 0.00563 0.00857 2.64080 R5 2.05577 -0.00044 -0.00058 -0.00307 -0.00364 2.05213 R6 2.66038 0.00383 -0.00388 0.00074 -0.00083 2.65955 R7 2.78917 -0.00220 -0.00006 -0.00585 -0.00497 2.78420 R8 2.63212 -0.00113 0.00201 0.00388 0.00600 2.63812 R9 2.78600 -0.00233 0.00098 -0.00518 -0.00362 2.78238 R10 2.65993 -0.00369 0.00065 -0.00718 -0.00683 2.65310 R11 2.05500 -0.00018 -0.00056 -0.00219 -0.00275 2.05225 R12 2.05659 0.00023 -0.00030 -0.00015 -0.00045 2.05614 R13 3.52375 -0.00121 0.00871 0.02177 0.02904 3.55279 R14 3.47089 0.00413 0.01267 0.04694 0.05843 3.52931 R15 2.77022 0.00288 -0.00058 0.00581 0.00523 2.77545 R16 2.77668 0.00143 -0.00075 0.00102 0.00027 2.77695 R17 2.09949 -0.00202 -0.00085 -0.00779 -0.00863 2.09086 R18 2.09679 -0.00132 -0.00063 -0.00518 -0.00581 2.09098 R19 2.10676 -0.00214 -0.00273 -0.01335 -0.01608 2.09068 R20 2.10336 -0.00206 -0.00251 -0.01249 -0.01500 2.08836 A1 2.10245 0.00065 -0.00010 0.00194 0.00196 2.10442 A2 2.08415 -0.00039 -0.00066 -0.00363 -0.00436 2.07978 A3 2.09658 -0.00025 0.00077 0.00170 0.00240 2.09898 A4 2.07722 -0.00042 -0.00089 -0.00375 -0.00385 2.07337 A5 2.09461 0.00058 -0.00034 0.00205 0.00126 2.09587 A6 2.11123 -0.00016 0.00125 0.00191 0.00271 2.11394 A7 2.10377 -0.00018 0.00097 0.00169 0.00142 2.10518 A8 2.20571 -0.00026 -0.00274 -0.01352 -0.01934 2.18637 A9 1.97360 0.00045 0.00328 0.01282 0.01558 1.98918 A10 2.10190 -0.00029 0.00027 0.00013 0.00029 2.10219 A11 1.96750 0.00155 0.00027 0.00742 0.00814 1.97564 A12 2.21352 -0.00126 0.00066 -0.00704 -0.00828 2.20523 A13 2.07792 -0.00036 -0.00050 -0.00264 -0.00270 2.07522 A14 2.10906 -0.00007 0.00102 0.00201 0.00275 2.11181 A15 2.09612 0.00044 -0.00051 0.00082 0.00003 2.09615 A16 2.10305 0.00061 0.00024 0.00261 0.00280 2.10585 A17 2.09577 -0.00017 0.00069 0.00206 0.00277 2.09854 A18 2.08436 -0.00044 -0.00093 -0.00467 -0.00558 2.07879 A19 1.52446 0.00206 -0.00371 0.00052 -0.00102 1.52344 A20 1.50454 -0.00219 0.00182 0.00178 0.00810 1.51264 A21 1.52057 -0.00330 0.00209 -0.00596 0.00088 1.52145 A22 1.73554 0.00374 0.00006 0.02047 0.02043 1.75597 A23 1.97328 -0.00151 0.00146 -0.00624 -0.00667 1.96661 A24 1.97132 0.00054 0.00483 0.02095 0.02624 1.99757 A25 1.94991 0.00006 0.00460 0.00743 0.01232 1.96223 A26 1.88703 0.00049 -0.00326 -0.00034 -0.00312 1.88391 A27 1.89759 0.00031 -0.00487 -0.02120 -0.02546 1.87213 A28 1.77285 0.00032 -0.00351 -0.00149 -0.00567 1.76718 A29 1.98460 -0.00259 -0.00092 -0.01597 -0.01809 1.96651 A30 1.95305 0.00027 0.00565 0.00850 0.01380 1.96686 A31 1.94186 0.00191 0.00696 0.03963 0.04691 1.98877 A32 1.89803 0.00029 -0.00392 -0.02087 -0.02422 1.87381 A33 1.91362 0.00017 -0.00452 -0.01083 -0.01509 1.89853 A34 1.75923 0.00031 -0.00355 0.00036 -0.00430 1.75494 A35 3.24008 0.00155 0.00188 0.02225 0.02853 3.26861 A36 3.25611 0.00044 0.00216 0.01451 0.02131 3.27742 A37 3.21182 0.00068 0.00983 0.03150 0.03830 3.25012 A38 3.16471 0.00403 0.00033 0.21854 0.21828 3.38299 D1 0.00745 -0.00006 0.00145 0.00269 0.00398 0.01143 D2 -3.11765 -0.00041 0.00009 -0.01200 -0.01231 -3.12996 D3 -3.13023 -0.00003 0.00155 0.00164 0.00323 -3.12700 D4 0.02785 -0.00038 0.00019 -0.01306 -0.01306 0.01479 D5 0.00141 0.00002 0.00019 -0.00076 -0.00042 0.00099 D6 -3.13716 0.00004 0.00001 0.00080 0.00091 -3.13625 D7 3.13907 -0.00001 0.00009 0.00029 0.00032 3.13939 D8 0.00049 0.00001 -0.00009 0.00184 0.00166 0.00215 D9 -0.01014 -0.00004 -0.00202 -0.00613 -0.00826 -0.01839 D10 3.11425 0.00015 0.02034 0.06953 0.08885 -3.08009 D11 3.11480 0.00032 -0.00067 0.00871 0.00820 3.12300 D12 -0.04400 0.00051 0.02169 0.08437 0.10531 0.06130 D13 0.00400 0.00019 0.00097 0.00773 0.00907 0.01308 D14 3.12260 0.00002 0.01690 0.03001 0.04764 -3.11294 D15 -3.12253 0.00003 -0.01809 -0.05825 -0.07736 3.08330 D16 -0.00393 -0.00014 -0.00216 -0.03597 -0.03880 -0.04272 D17 3.12668 -0.00052 -0.01550 -0.05887 -0.07384 3.05284 D18 0.96762 0.00089 -0.01405 -0.02527 -0.03853 0.92909 D19 -0.98549 -0.00077 -0.01668 -0.05403 -0.07088 -1.05637 D20 -0.03102 -0.00034 0.00530 0.01189 0.01751 -0.01351 D21 -2.19009 0.00107 0.00675 0.04549 0.05282 -2.13727 D22 2.13999 -0.00060 0.00412 0.01673 0.02047 2.16046 D23 0.00490 -0.00024 0.00068 -0.00567 -0.00535 -0.00044 D24 -3.12238 -0.00044 -0.00003 -0.02065 -0.02080 3.14001 D25 -3.11020 -0.00008 -0.01764 -0.03156 -0.04961 3.12338 D26 0.04571 -0.00029 -0.01835 -0.04655 -0.06507 -0.01936 D27 0.03658 0.00061 -0.00166 0.04521 0.04349 0.08008 D28 2.18652 0.00051 -0.00117 0.05631 0.05480 2.24132 D29 -2.11078 0.00128 0.00017 0.07222 0.07268 -2.03810 D30 -3.12978 0.00044 0.01546 0.06934 0.08493 -3.04485 D31 -0.97984 0.00034 0.01595 0.08044 0.09624 -0.88360 D32 1.00605 0.00112 0.01728 0.09635 0.11412 1.12016 D33 -0.00758 0.00013 -0.00125 0.00223 0.00107 -0.00651 D34 3.13101 0.00012 -0.00107 0.00070 -0.00024 3.13077 D35 3.11980 0.00033 -0.00053 0.01711 0.01641 3.13621 D36 -0.02479 0.00031 -0.00035 0.01558 0.01510 -0.00969 D37 -0.04409 -0.00067 0.00395 -0.03119 -0.02702 -0.07111 D38 -2.23999 -0.00067 -0.00090 -0.05369 -0.05399 -2.29398 D39 2.13200 -0.00142 0.00734 -0.04191 -0.03447 2.09753 D40 3.12858 0.00345 0.00541 0.19131 0.19637 -2.95823 D41 0.93269 0.00345 0.00056 0.16880 0.16940 1.10209 D42 -0.97851 0.00270 0.00879 0.18059 0.18892 -0.78958 D43 0.04205 0.00059 -0.00529 0.01117 0.00576 0.04781 D44 2.23071 -0.00072 -0.00159 -0.00559 -0.00723 2.22348 D45 -2.14411 -0.00014 -0.01027 -0.02080 -0.03074 -2.17485 D46 -3.02714 0.00167 0.00459 0.06426 0.06895 -2.95819 D47 -0.83848 0.00036 0.00829 0.04751 0.05595 -0.78252 D48 1.06989 0.00095 -0.00039 0.03230 0.03244 1.10233 Item Value Threshold Converged? Maximum Force 0.004130 0.000450 NO RMS Force 0.001457 0.000300 NO Maximum Displacement 0.378654 0.001800 NO RMS Displacement 0.063298 0.001200 NO Predicted change in Energy=-2.588858D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.811920 0.006344 0.117560 2 6 0 -2.572931 -0.654510 0.121535 3 6 0 -1.402733 0.108952 0.096357 4 6 0 -1.464543 1.514038 0.045269 5 6 0 -2.697899 2.167968 0.034660 6 6 0 -3.873035 1.400820 0.075221 7 1 0 -4.726666 -0.581854 0.150929 8 1 0 -2.534793 -1.739555 0.143670 9 1 0 -2.756011 3.251756 -0.003153 10 1 0 -4.835978 1.907394 0.077377 11 16 0 1.260716 0.901982 -0.142901 12 6 0 -0.138441 2.151103 -0.013785 13 6 0 -0.034707 -0.433101 0.022878 14 8 0 2.172417 2.025708 0.108352 15 8 0 2.224643 -0.170052 -0.427527 16 1 0 -0.018297 2.883447 -0.834415 17 1 0 0.066107 2.783018 0.871193 18 1 0 0.102261 -1.132853 -0.823040 19 1 0 0.234942 -1.086934 0.872037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404222 0.000000 3 C 2.411465 1.397452 0.000000 4 C 2.790797 2.436584 1.407373 0.000000 5 C 2.433215 2.826579 2.433271 1.396031 0.000000 6 C 1.396457 2.432447 2.787788 2.411337 1.403961 7 H 1.088049 2.155161 3.395398 3.878837 3.419201 8 H 2.163307 1.085940 2.168128 3.426512 3.912444 9 H 3.414999 3.912542 3.423227 2.165617 1.086004 10 H 2.159699 3.418579 3.875813 3.394456 2.154322 11 S 5.157678 4.146015 2.789283 2.799474 4.159913 12 C 4.255784 3.717058 2.404359 1.472374 2.559972 13 C 3.803869 2.549772 1.473334 2.415840 3.722672 14 O 6.315870 5.449961 4.056574 3.673318 4.872950 15 O 6.063689 4.853131 3.675615 4.082865 5.469129 16 H 4.855466 4.467341 3.237409 2.177326 2.906453 17 H 4.828765 4.398080 3.147775 2.152986 2.952593 18 H 4.183696 2.877096 2.156936 3.196070 4.412704 19 H 4.259294 2.938434 2.171129 3.215097 4.460621 6 7 8 9 10 6 C 0.000000 7 H 2.159957 0.000000 8 H 3.414312 2.478836 0.000000 9 H 2.163296 4.313212 4.998368 0.000000 10 H 1.088063 2.492732 4.312781 2.477914 0.000000 11 S 5.162539 6.175504 4.633112 4.655649 6.182964 12 C 3.810255 5.343033 4.572145 2.839582 4.704738 13 C 4.254264 4.696063 2.823445 4.580868 5.341637 14 O 6.077752 7.375537 6.027958 5.079865 7.009461 15 O 6.316808 6.987481 5.043990 6.057704 7.377199 16 H 4.229021 5.928571 5.353648 2.884740 4.999409 17 H 4.249810 5.900154 5.267602 2.991412 5.042548 18 H 4.798890 4.956889 2.873442 5.297804 5.868564 19 H 4.868194 5.039113 2.937323 5.341909 5.942366 11 12 13 14 15 11 S 0.000000 12 C 1.880056 0.000000 13 C 1.867632 2.586545 0.000000 14 O 1.468703 2.317478 3.305215 0.000000 15 O 1.469498 3.338129 2.318776 2.260809 0.000000 16 H 2.457696 1.106434 3.425596 2.534513 3.810537 17 H 2.448218 1.106499 3.327645 2.364737 3.881568 18 H 2.438270 3.390751 1.106341 3.889672 2.363879 19 H 2.457254 3.377717 1.105115 3.745072 2.547243 16 17 18 19 16 H 0.000000 17 H 1.710645 0.000000 18 H 4.018125 4.266822 0.000000 19 H 4.328976 3.873633 1.700881 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 -3.216392 -0.708565 0.005692 2 6 0 -2.003664 -1.412111 0.084128 3 6 0 -0.806611 -0.691112 0.094113 4 6 0 -0.815015 0.713384 0.004570 5 6 0 -2.022068 1.409636 -0.080053 6 6 0 -3.224885 0.685544 -0.074813 7 1 0 -4.152442 -1.263207 0.011336 8 1 0 -2.005962 -2.496831 0.135537 9 1 0 -2.039040 2.493378 -0.148016 10 1 0 -4.167912 1.225447 -0.130357 11 16 0 1.891993 0.001278 -0.040889 12 6 0 0.534637 1.301726 -0.008806 13 6 0 0.542777 -1.282591 0.098200 14 8 0 2.831442 1.098720 0.223960 15 8 0 2.828381 -1.111197 -0.253025 16 1 0 0.718592 2.006968 -0.841266 17 1 0 0.721374 1.949758 0.868420 18 1 0 0.692732 -2.009314 -0.722395 19 1 0 0.749498 -1.922297 0.975310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7009591 0.6400381 0.5231434 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4179111796 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000315 -0.000321 0.000221 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) = 0.720182433804E-02 A.U. after 18 cycles NFock= 17 Conv=0.44D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002497228 -0.001517530 0.000717866 2 6 -0.000804205 0.004352088 0.001063042 3 6 0.000006031 -0.006254540 -0.004183915 4 6 0.001717094 0.003074024 -0.001740046 5 6 -0.000190669 -0.002927239 0.000693886 6 6 0.001960425 0.001671597 0.000542671 7 1 -0.000711425 0.000326274 -0.000301774 8 1 0.000835517 -0.000317306 0.000175733 9 1 0.000671849 0.000504248 -0.000066104 10 1 -0.000732277 -0.000395074 -0.000310261 11 16 -0.004415801 -0.000611762 0.016449445 12 6 0.006571062 -0.000096193 -0.013604945 13 6 0.006777772 0.002095549 0.007417139 14 8 -0.003015153 -0.002855267 0.005913629 15 8 -0.005208525 0.003679403 -0.014283361 16 1 -0.003283063 -0.000987070 -0.000013352 17 1 0.000196428 -0.000939417 0.001746406 18 1 -0.001203883 -0.000164011 -0.002072622 19 1 -0.001668406 0.001362228 0.001856564 ------------------------------------------------------------------- Cartesian Forces: Max 0.016449445 RMS 0.004335562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012790637 RMS 0.002836878 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= -4.90D-03 DEPred=-2.59D-03 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-01 DXNew= 2.3176D+00 1.5643D+00 Trust test= 1.89D+00 RLast= 5.21D-01 DXMaxT set to 1.56D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.49244 0.00031 0.01075 0.01328 0.01503 Eigenvalues --- 0.02049 0.02152 0.02155 0.02155 0.02156 Eigenvalues --- 0.02162 0.02294 0.03833 0.04916 0.06556 Eigenvalues --- 0.06780 0.07953 0.10592 0.11295 0.11322 Eigenvalues --- 0.13013 0.15576 0.16000 0.16000 0.16000 Eigenvalues --- 0.17082 0.21349 0.22000 0.22766 0.24020 Eigenvalues --- 0.24515 0.26884 0.27904 0.33052 0.33630 Eigenvalues --- 0.33713 0.33725 0.33742 0.34805 0.35949 Eigenvalues --- 0.36994 0.37210 0.37230 0.37565 0.40265 Eigenvalues --- 0.42122 0.42425 0.45827 0.46463 0.46677 Eigenvalues --- 0.49449 RFO step: Lambda=-4.93783054D-01 EMin=-4.92441050D-01 I= 1 Eig= -4.92D-01 Dot1= 1.54D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.54D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.94D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05939776 RMS(Int)= 0.01037529 Iteration 2 RMS(Cart)= 0.01323853 RMS(Int)= 0.00082452 Iteration 3 RMS(Cart)= 0.00033814 RMS(Int)= 0.00075742 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00075742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65359 -0.00200 0.00000 0.02424 0.02430 2.67789 R2 2.63892 -0.00001 0.00000 -0.03193 -0.03182 2.60710 R3 2.05611 0.00041 0.00000 0.00474 0.00474 2.06085 R4 2.64080 -0.00289 0.00000 -0.02369 -0.02375 2.61706 R5 2.05213 0.00035 0.00000 0.01379 0.01379 2.06591 R6 2.65955 0.00222 0.00000 -0.01392 -0.01385 2.64569 R7 2.78420 -0.00252 0.00000 0.00307 0.00305 2.78725 R8 2.63812 -0.00219 0.00000 -0.01402 -0.01407 2.62404 R9 2.78238 -0.00289 0.00000 0.00182 0.00201 2.78439 R10 2.65310 -0.00187 0.00000 0.02656 0.02661 2.67971 R11 2.05225 0.00047 0.00000 0.01137 0.01137 2.06362 R12 2.05614 0.00046 0.00000 0.00416 0.00416 2.06030 R13 3.55279 -0.00717 0.00000 -0.10277 -0.10284 3.44995 R14 3.52931 -0.00531 0.00000 -0.15153 -0.15174 3.37757 R15 2.77545 -0.00304 0.00000 -0.08105 -0.08105 2.69439 R16 2.77695 -0.00333 0.00000 -0.06199 -0.06199 2.71496 R17 2.09086 -0.00100 0.00000 0.01717 0.01717 2.10803 R18 2.09098 0.00090 0.00000 0.03392 0.03392 2.12490 R19 2.09068 0.00154 0.00000 0.05899 0.05899 2.14967 R20 2.08836 0.00021 0.00000 0.03778 0.03778 2.12614 A1 2.10442 0.00007 0.00000 -0.00958 -0.00947 2.09494 A2 2.07978 0.00065 0.00000 0.01989 0.01983 2.09961 A3 2.09898 -0.00072 0.00000 -0.01029 -0.01035 2.08863 A4 2.07337 0.00074 0.00000 0.02162 0.02156 2.09494 A5 2.09587 0.00048 0.00000 -0.00158 -0.00156 2.09431 A6 2.11394 -0.00121 0.00000 -0.02003 -0.02001 2.09393 A7 2.10518 -0.00075 0.00000 -0.01206 -0.01205 2.09313 A8 2.18637 0.00144 0.00000 0.03744 0.03781 2.22418 A9 1.98918 -0.00070 0.00000 -0.02527 -0.02564 1.96354 A10 2.10219 -0.00014 0.00000 0.00003 -0.00009 2.10210 A11 1.97564 0.00111 0.00000 -0.00689 -0.00709 1.96855 A12 2.20523 -0.00095 0.00000 0.00710 0.00730 2.21254 A13 2.07522 0.00033 0.00000 0.01407 0.01400 2.08923 A14 2.11181 -0.00088 0.00000 -0.01611 -0.01608 2.09572 A15 2.09615 0.00055 0.00000 0.00205 0.00207 2.09822 A16 2.10585 -0.00024 0.00000 -0.01420 -0.01409 2.09175 A17 2.09854 -0.00058 0.00000 -0.00960 -0.00966 2.08888 A18 2.07879 0.00082 0.00000 0.02382 0.02376 2.10255 A19 1.52344 0.00380 0.00000 0.03193 0.03269 1.55613 A20 1.51264 -0.00072 0.00000 0.03187 0.03280 1.54544 A21 1.52145 -0.00066 0.00000 0.05920 0.06124 1.58269 A22 1.75597 0.00137 0.00000 -0.04866 -0.04811 1.70786 A23 1.96661 -0.00219 0.00000 -0.00958 -0.01063 1.95598 A24 1.99757 0.00023 0.00000 -0.00897 -0.00954 1.98803 A25 1.96223 -0.00160 0.00000 -0.04060 -0.04042 1.92181 A26 1.88391 0.00294 0.00000 0.05447 0.05471 1.93861 A27 1.87213 0.00012 0.00000 -0.00635 -0.00706 1.86507 A28 1.76718 0.00095 0.00000 0.01591 0.01548 1.78266 A29 1.96651 -0.00193 0.00000 0.01362 0.01289 1.97940 A30 1.96686 -0.00354 0.00000 -0.08176 -0.08108 1.88578 A31 1.98877 0.00209 0.00000 -0.00017 -0.00055 1.98822 A32 1.87381 0.00255 0.00000 0.05055 0.05094 1.92475 A33 1.89853 0.00003 0.00000 0.00000 0.00012 1.89866 A34 1.75494 0.00125 0.00000 0.02209 0.02108 1.77602 A35 3.26861 0.00064 0.00000 -0.01678 -0.01531 3.25330 A36 3.27742 0.00070 0.00000 0.01054 0.01313 3.29055 A37 3.25012 0.01279 0.00000 0.30144 0.30146 3.55158 A38 3.38299 0.00407 0.00000 -0.00903 -0.00446 3.37853 D1 0.01143 0.00008 0.00000 0.00447 0.00449 0.01592 D2 -3.12996 -0.00012 0.00000 0.00814 0.00812 -3.12184 D3 -3.12700 -0.00006 0.00000 -0.00023 -0.00024 -3.12724 D4 0.01479 -0.00026 0.00000 0.00343 0.00339 0.01818 D5 0.00099 0.00006 0.00000 0.00108 0.00111 0.00210 D6 -3.13625 -0.00014 0.00000 -0.00478 -0.00473 -3.14097 D7 3.13939 0.00020 0.00000 0.00590 0.00587 -3.13793 D8 0.00215 0.00001 0.00000 0.00004 0.00003 0.00218 D9 -0.01839 -0.00033 0.00000 -0.00845 -0.00846 -0.02686 D10 -3.08009 -0.00017 0.00000 -0.00893 -0.00912 -3.08921 D11 3.12300 -0.00012 0.00000 -0.01215 -0.01209 3.11091 D12 0.06130 0.00004 0.00000 -0.01264 -0.01275 0.04855 D13 0.01308 0.00045 0.00000 0.00692 0.00686 0.01994 D14 -3.11294 -0.00032 0.00000 -0.00850 -0.00827 -3.12121 D15 3.08330 0.00040 0.00000 0.01005 0.01015 3.09344 D16 -0.04272 -0.00036 0.00000 -0.00537 -0.00498 -0.04770 D17 3.05284 0.00108 0.00000 0.04216 0.04240 3.09524 D18 0.92909 0.00182 0.00000 0.02659 0.02692 0.95600 D19 -1.05637 0.00124 0.00000 0.05329 0.05291 -1.00346 D20 -0.01351 0.00124 0.00000 0.04140 0.04148 0.02797 D21 -2.13727 0.00198 0.00000 0.02583 0.02600 -2.11127 D22 2.16046 0.00140 0.00000 0.05253 0.05199 2.21245 D23 -0.00044 -0.00031 0.00000 -0.00147 -0.00146 -0.00191 D24 3.14001 -0.00028 0.00000 0.00489 0.00492 -3.13826 D25 3.12338 0.00058 0.00000 0.01598 0.01580 3.13917 D26 -0.01936 0.00061 0.00000 0.02234 0.02218 0.00282 D27 0.08008 -0.00074 0.00000 -0.03287 -0.03256 0.04752 D28 2.24132 0.00163 0.00000 0.02623 0.02567 2.26699 D29 -2.03810 0.00190 0.00000 0.01261 0.01216 -2.02594 D30 -3.04485 -0.00157 0.00000 -0.04930 -0.04874 -3.09359 D31 -0.88360 0.00081 0.00000 0.00981 0.00949 -0.87412 D32 1.12016 0.00107 0.00000 -0.00381 -0.00403 1.11614 D33 -0.00651 0.00007 0.00000 -0.00251 -0.00253 -0.00904 D34 3.13077 0.00025 0.00000 0.00320 0.00327 3.13404 D35 3.13621 0.00004 0.00000 -0.00880 -0.00891 3.12730 D36 -0.00969 0.00022 0.00000 -0.00308 -0.00311 -0.01280 D37 -0.07111 0.00110 0.00000 0.04464 0.04527 -0.02584 D38 -2.29398 0.00013 0.00000 0.02120 0.02240 -2.27158 D39 2.09753 -0.00229 0.00000 -0.01778 -0.01672 2.08081 D40 -2.95823 0.00653 0.00000 0.06959 0.06723 -2.89100 D41 1.10209 0.00555 0.00000 0.04614 0.04436 1.14644 D42 -0.78958 0.00313 0.00000 0.00717 0.00524 -0.78435 D43 0.04781 -0.00126 0.00000 -0.04706 -0.04819 -0.00038 D44 2.22348 -0.00521 0.00000 -0.10548 -0.10634 2.11714 D45 -2.17485 -0.00260 0.00000 -0.05700 -0.05732 -2.23217 D46 -2.95819 0.01165 0.00000 0.24016 0.23966 -2.71854 D47 -0.78252 0.00770 0.00000 0.18174 0.18150 -0.60102 D48 1.10233 0.01031 0.00000 0.23022 0.23052 1.33286 Item Value Threshold Converged? Maximum Force 0.012791 0.000450 NO RMS Force 0.002837 0.000300 NO Maximum Displacement 0.437936 0.001800 NO RMS Displacement 0.069530 0.001200 NO Predicted change in Energy=-1.039833D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.815944 0.017578 0.129956 2 6 0 -2.559961 -0.638490 0.143852 3 6 0 -1.390514 0.102530 0.109289 4 6 0 -1.450574 1.498922 0.028059 5 6 0 -2.676719 2.150250 0.005555 6 6 0 -3.875088 1.394300 0.062982 7 1 0 -4.739425 -0.561083 0.170545 8 1 0 -2.513972 -1.730216 0.178250 9 1 0 -2.716653 3.239508 -0.061052 10 1 0 -4.844444 1.893231 0.053211 11 16 0 1.222058 0.885732 -0.051942 12 6 0 -0.118017 2.125289 -0.026441 13 6 0 -0.007431 -0.407065 0.055754 14 8 0 2.143967 1.929343 0.254484 15 8 0 2.151957 -0.025604 -0.659273 16 1 0 0.001489 2.862311 -0.855236 17 1 0 0.046270 2.764508 0.883941 18 1 0 0.076223 -1.106165 -0.837722 19 1 0 0.259907 -1.091211 0.908006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417078 0.000000 3 C 2.427005 1.384887 0.000000 4 C 2.792801 2.410950 1.400041 0.000000 5 C 2.421074 2.794608 2.420380 1.388584 0.000000 6 C 1.379618 2.422465 2.800700 2.427022 1.418044 7 H 1.090557 2.181002 3.414577 3.883358 3.410763 8 H 2.179964 1.093235 2.150783 3.403043 3.887715 9 H 3.409657 3.886568 3.410028 2.154190 1.092023 10 H 2.140509 3.411259 3.890936 3.416791 2.183428 11 S 5.115490 4.082310 2.732203 2.743240 4.099119 12 C 4.259293 3.691960 2.393580 1.473436 2.559024 13 C 3.832831 2.564513 1.474948 2.390861 3.696955 14 O 6.260263 5.360312 3.981317 3.627293 4.832161 15 O 6.020015 4.819005 3.627149 3.971755 5.337832 16 H 4.861677 4.451383 3.237958 2.178882 2.901860 17 H 4.799043 4.349778 3.122589 2.138874 2.926353 18 H 4.165112 2.851608 2.123462 3.141204 4.346728 19 H 4.295036 2.956441 2.187889 3.226274 4.466012 6 7 8 9 10 6 C 0.000000 7 H 2.140600 0.000000 8 H 3.410062 2.513877 0.000000 9 H 2.182236 4.311582 4.979608 0.000000 10 H 1.090265 2.459360 4.310000 2.520518 0.000000 11 S 5.123744 6.138571 4.566628 4.588441 6.150492 12 C 3.828568 5.349095 4.543943 2.827648 4.732791 13 C 4.266584 4.735891 2.836984 4.544339 5.356123 14 O 6.045822 7.320543 5.924067 5.043978 6.991402 15 O 6.234024 6.961787 5.037661 5.892554 7.289662 16 H 4.245708 5.937013 5.337315 2.856799 5.024685 17 H 4.234205 5.871232 5.220668 2.958441 5.036697 18 H 4.761979 4.950170 2.851446 5.223815 5.831217 19 H 4.897960 5.081163 2.938584 5.343605 5.974275 11 12 13 14 15 11 S 0.000000 12 C 1.825637 0.000000 13 C 1.787335 2.536100 0.000000 14 O 1.425811 2.287768 3.182265 0.000000 15 O 1.436696 3.190548 2.306454 2.157970 0.000000 16 H 2.458034 1.115520 3.393936 2.586913 3.605962 17 H 2.405859 1.124449 3.278361 2.343939 3.821015 18 H 2.428588 3.337394 1.137558 3.831813 2.346940 19 H 2.399071 3.370741 1.125105 3.619464 2.678009 16 17 18 19 16 H 0.000000 17 H 1.742500 0.000000 18 H 3.969218 4.236405 0.000000 19 H 4.336605 3.861709 1.755429 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 -3.213576 -0.686530 0.026113 2 6 0 -1.986265 -1.388436 0.121743 3 6 0 -0.788048 -0.694131 0.110425 4 6 0 -0.789327 0.699047 -0.028026 5 6 0 -1.986668 1.394743 -0.130732 6 6 0 -3.215333 0.687557 -0.097296 7 1 0 -4.160093 -1.227767 0.048067 8 1 0 -1.984976 -2.478802 0.200886 9 1 0 -1.980621 2.481101 -0.241660 10 1 0 -4.162894 1.221917 -0.169861 11 16 0 1.857951 -0.017374 0.035431 12 6 0 0.568050 1.271903 -0.047475 13 6 0 0.574839 -1.257346 0.138680 14 8 0 2.806316 1.002332 0.341601 15 8 0 2.776418 -0.987223 -0.493629 16 1 0 0.752189 1.969409 -0.898336 17 1 0 0.718084 1.941126 0.843601 18 1 0 0.669227 -1.995027 -0.722107 19 1 0 0.777962 -1.915705 1.028155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8027736 0.6483260 0.5376773 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6108397878 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004728 -0.000276 0.001197 Ang= -0.56 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) = 0.175475677054E-02 A.U. after 18 cycles NFock= 17 Conv=0.22D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008788554 -0.014462527 0.000905535 2 6 -0.010020051 -0.007399902 0.001570988 3 6 0.000693809 -0.008980611 -0.000452738 4 6 -0.002088076 0.015092307 -0.002567243 5 6 -0.009159473 0.002213714 0.000008569 6 6 0.008772974 0.015504213 -0.000633352 7 1 0.002190715 -0.001653134 -0.000119960 8 1 -0.001476033 0.002464216 0.000359842 9 1 -0.001103882 -0.002353194 0.000297237 10 1 0.002042963 0.001950134 -0.000286876 11 16 -0.017209465 0.007794637 -0.024719621 12 6 -0.005385494 0.013979356 -0.005903762 13 6 -0.004433246 -0.030825570 0.021308058 14 8 0.022583141 0.039411845 0.043471308 15 8 0.010532855 -0.036601875 -0.032369428 16 1 -0.001665552 -0.004289347 0.003597873 17 1 -0.000598438 -0.000990884 -0.005562451 18 1 0.003817117 0.006496368 0.007448002 19 1 -0.006282418 0.002650255 -0.006351982 ------------------------------------------------------------------- Cartesian Forces: Max 0.043471308 RMS 0.013617845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052791705 RMS 0.009385178 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 ITU= 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.01050 0.01250 0.01492 0.01931 Eigenvalues --- 0.02095 0.02155 0.02155 0.02156 0.02156 Eigenvalues --- 0.02190 0.03855 0.04544 0.05718 0.06878 Eigenvalues --- 0.07055 0.08223 0.10464 0.11329 0.11852 Eigenvalues --- 0.12843 0.15998 0.16000 0.16000 0.16127 Eigenvalues --- 0.18652 0.21464 0.22000 0.22773 0.24118 Eigenvalues --- 0.24679 0.27179 0.27921 0.33358 0.33713 Eigenvalues --- 0.33715 0.33726 0.34107 0.35586 0.35950 Eigenvalues --- 0.37189 0.37220 0.37231 0.39875 0.42017 Eigenvalues --- 0.42307 0.45687 0.46459 0.46669 0.48503 Eigenvalues --- 0.73223 RFO step: Lambda=-2.81068255D-02 EMin= 1.15589790D-03 Quartic linear search produced a step of -0.23823. Iteration 1 RMS(Cart)= 0.08774678 RMS(Int)= 0.01928254 Iteration 2 RMS(Cart)= 0.02676108 RMS(Int)= 0.00651557 Iteration 3 RMS(Cart)= 0.00126966 RMS(Int)= 0.00642731 Iteration 4 RMS(Cart)= 0.00002121 RMS(Int)= 0.00642729 Iteration 5 RMS(Cart)= 0.00000045 RMS(Int)= 0.00642729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67789 -0.00985 -0.00579 0.00174 -0.00406 2.67383 R2 2.60710 0.01550 0.00758 -0.00608 0.00146 2.60856 R3 2.06085 -0.00098 -0.00113 0.00299 0.00186 2.06272 R4 2.61706 0.00362 0.00566 -0.00875 -0.00307 2.61399 R5 2.06591 -0.00251 -0.00328 0.00508 0.00180 2.06771 R6 2.64569 0.01970 0.00330 0.01521 0.02610 2.67179 R7 2.78725 0.00212 -0.00073 0.00054 0.00296 2.79021 R8 2.62404 0.00020 0.00335 -0.00519 -0.00183 2.62222 R9 2.78439 0.00167 -0.00048 -0.00143 0.00142 2.78581 R10 2.67971 -0.01035 -0.00634 0.00259 -0.00378 2.67593 R11 2.06362 -0.00232 -0.00271 0.00474 0.00203 2.06565 R12 2.06030 -0.00092 -0.00099 0.00294 0.00195 2.06225 R13 3.44995 0.01034 0.02450 -0.05255 -0.03375 3.41620 R14 3.37757 0.01854 0.03615 -0.04840 -0.01783 3.35974 R15 2.69439 0.05279 0.01931 -0.02812 -0.00881 2.68558 R16 2.71496 0.04372 0.01477 -0.02670 -0.01193 2.70303 R17 2.10803 -0.00569 -0.00409 -0.00166 -0.00575 2.10228 R18 2.12490 -0.00515 -0.00808 0.01927 0.01119 2.13609 R19 2.14967 -0.00956 -0.01405 0.02539 0.01133 2.16101 R20 2.12614 -0.00792 -0.00900 0.00829 -0.00071 2.12543 A1 2.09494 0.00298 0.00226 -0.00068 0.00211 2.09705 A2 2.09961 -0.00413 -0.00472 0.00458 -0.00041 2.09921 A3 2.08863 0.00115 0.00247 -0.00390 -0.00170 2.08693 A4 2.09494 -0.00415 -0.00514 0.00891 0.00435 2.09928 A5 2.09431 0.00065 0.00037 0.00189 0.00192 2.09623 A6 2.09393 0.00349 0.00477 -0.01075 -0.00633 2.08761 A7 2.09313 0.00063 0.00287 -0.00901 -0.00725 2.08588 A8 2.22418 -0.00286 -0.00901 0.00170 -0.00982 2.21436 A9 1.96354 0.00220 0.00611 0.00437 0.01322 1.97676 A10 2.10210 -0.00074 0.00002 -0.00067 -0.00179 2.10031 A11 1.96855 0.00143 0.00169 0.01322 0.01815 1.98670 A12 2.21254 -0.00069 -0.00174 -0.01256 -0.01637 2.19617 A13 2.08923 -0.00262 -0.00334 0.00464 0.00186 2.09109 A14 2.09572 0.00254 0.00383 -0.00752 -0.00398 2.09174 A15 2.09822 0.00008 -0.00049 0.00291 0.00212 2.10035 A16 2.09175 0.00389 0.00336 -0.00339 0.00048 2.09224 A17 2.08888 0.00082 0.00230 -0.00256 -0.00052 2.08836 A18 2.10255 -0.00471 -0.00566 0.00596 0.00004 2.10259 A19 1.55613 0.00427 -0.00779 0.05463 0.06177 1.61790 A20 1.54544 -0.00426 -0.00781 0.06190 0.07921 1.62465 A21 1.58269 -0.01089 -0.01459 0.06064 0.07201 1.65470 A22 1.70786 0.02193 0.01146 0.03329 0.04750 1.75536 A23 1.95598 -0.00243 0.00253 -0.03774 -0.04577 1.91021 A24 1.98803 0.00447 0.00227 0.03043 0.03338 2.02141 A25 1.92181 -0.00377 0.00963 -0.02615 -0.01181 1.91000 A26 1.93861 -0.00093 -0.01303 0.04439 0.03673 1.97534 A27 1.86507 0.00348 0.00168 -0.02002 -0.01778 1.84728 A28 1.78266 -0.00075 -0.00369 0.00877 0.00430 1.78697 A29 1.97940 -0.00557 -0.00307 -0.03566 -0.04900 1.93040 A30 1.88578 0.00113 0.01932 -0.05297 -0.02876 1.85702 A31 1.98822 0.00215 0.00013 0.06618 0.06686 2.05508 A32 1.92475 -0.00178 -0.01213 0.01383 0.00160 1.92634 A33 1.89866 0.00554 -0.00003 -0.00174 0.00341 1.90206 A34 1.77602 -0.00117 -0.00502 0.01501 0.00930 1.78532 A35 3.25330 0.01768 0.00365 0.09519 0.12670 3.38001 A36 3.29055 0.01104 -0.00313 0.09393 0.11951 3.41006 A37 3.55158 0.00588 -0.07182 0.29402 0.21427 3.76585 A38 3.37853 0.01959 0.00106 0.28893 0.28035 3.65888 D1 0.01592 -0.00009 -0.00107 -0.00010 -0.00129 0.01463 D2 -3.12184 -0.00038 -0.00193 -0.01534 -0.01724 -3.13908 D3 -3.12724 0.00005 0.00006 0.00054 0.00042 -3.12682 D4 0.01818 -0.00024 -0.00081 -0.01470 -0.01552 0.00266 D5 0.00210 0.00017 -0.00027 0.00200 0.00150 0.00361 D6 -3.14097 0.00020 0.00113 0.00159 0.00261 -3.13836 D7 -3.13793 0.00004 -0.00140 0.00136 -0.00020 -3.13813 D8 0.00218 0.00007 -0.00001 0.00095 0.00091 0.00309 D9 -0.02686 -0.00042 0.00202 -0.00972 -0.00682 -0.03368 D10 -3.08921 -0.00001 0.00217 0.03995 0.04175 -3.04746 D11 3.11091 -0.00014 0.00288 0.00555 0.00906 3.11997 D12 0.04855 0.00027 0.00304 0.05522 0.05764 0.10619 D13 0.01994 0.00100 -0.00163 0.01797 0.01514 0.03508 D14 -3.12121 -0.00073 0.00197 0.01399 0.01555 -3.10567 D15 3.09344 0.00043 -0.00242 -0.02472 -0.02799 3.06545 D16 -0.04770 -0.00130 0.00119 -0.02870 -0.02759 -0.07529 D17 3.09524 -0.00176 -0.01010 -0.02097 -0.03088 3.06436 D18 0.95600 0.00339 -0.00641 0.02327 0.01592 0.97192 D19 -1.00346 0.00297 -0.01260 0.00214 -0.01302 -1.01648 D20 0.02797 -0.00133 -0.00988 0.02613 0.01584 0.04381 D21 -2.11127 0.00382 -0.00619 0.07037 0.06263 -2.04864 D22 2.21245 0.00340 -0.01239 0.04924 0.03370 2.24615 D23 -0.00191 -0.00090 0.00035 -0.01627 -0.01517 -0.01707 D24 -3.13826 -0.00084 -0.00117 -0.02323 -0.02382 3.12110 D25 3.13917 0.00109 -0.00376 -0.01168 -0.01561 3.12356 D26 0.00282 0.00115 -0.00528 -0.01864 -0.02426 -0.02145 D27 0.04752 0.00300 0.00776 0.01788 0.02410 0.07162 D28 2.26699 0.00340 -0.00612 0.07235 0.06282 2.32981 D29 -2.02594 0.00269 -0.00290 0.08454 0.08053 -1.94540 D30 -3.09359 0.00114 0.01161 0.01359 0.02453 -3.06907 D31 -0.87412 0.00154 -0.00226 0.06806 0.06324 -0.81088 D32 1.11614 0.00083 0.00096 0.08025 0.08096 1.19709 D33 -0.00904 0.00034 0.00060 0.00625 0.00682 -0.00222 D34 3.13404 0.00030 -0.00078 0.00667 0.00571 3.13975 D35 3.12730 0.00029 0.00212 0.01318 0.01550 -3.14038 D36 -0.01280 0.00025 0.00074 0.01360 0.01439 0.00159 D37 -0.02584 -0.00316 -0.01079 -0.00245 -0.01249 -0.03833 D38 -2.27158 -0.00645 -0.00534 -0.04953 -0.04987 -2.32145 D39 2.08081 -0.00697 0.00398 -0.07007 -0.06247 2.01835 D40 -2.89100 0.01926 -0.01602 0.31112 0.28330 -2.60770 D41 1.14644 0.01596 -0.01057 0.26405 0.24592 1.39236 D42 -0.78435 0.01545 -0.00125 0.24350 0.23332 -0.55103 D43 -0.00038 0.00248 0.01148 -0.01274 -0.00115 -0.00153 D44 2.11714 -0.00124 0.02533 -0.09593 -0.06835 2.04878 D45 -2.23217 -0.00061 0.01366 -0.07217 -0.05473 -2.28690 D46 -2.71854 0.01222 -0.05709 0.29575 0.22852 -2.49002 D47 -0.60102 0.00850 -0.04324 0.21256 0.16132 -0.43970 D48 1.33286 0.00912 -0.05492 0.23632 0.17494 1.50780 Item Value Threshold Converged? Maximum Force 0.052792 0.000450 NO RMS Force 0.009385 0.000300 NO Maximum Displacement 0.613988 0.001800 NO RMS Displacement 0.106022 0.001200 NO Predicted change in Energy=-2.308815D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.801439 0.018512 0.141334 2 6 0 -2.548306 -0.636271 0.195664 3 6 0 -1.375960 0.096714 0.153793 4 6 0 -1.437995 1.502365 0.014968 5 6 0 -2.665124 2.148077 -0.036956 6 6 0 -3.861253 1.392999 0.028693 7 1 0 -4.726555 -0.558914 0.188269 8 1 0 -2.501784 -1.726008 0.282579 9 1 0 -2.703629 3.236935 -0.125069 10 1 0 -4.832122 1.889875 -0.009472 11 16 0 1.175522 0.888115 -0.074729 12 6 0 -0.116992 2.151973 -0.063679 13 6 0 -0.000182 -0.435420 0.089288 14 8 0 2.113347 1.732073 0.579393 15 8 0 2.040471 0.171093 -0.960015 16 1 0 0.003578 2.908647 -0.870225 17 1 0 0.057561 2.763676 0.870711 18 1 0 0.039115 -1.118602 -0.826920 19 1 0 0.334876 -1.122169 0.914590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414932 0.000000 3 C 2.426771 1.383263 0.000000 4 C 2.793502 2.416445 1.413851 0.000000 5 C 2.420340 2.796489 2.430313 1.387618 0.000000 6 C 1.380392 2.422736 2.805831 2.425763 1.416043 7 H 1.091542 2.179634 3.414312 3.885039 3.409989 8 H 2.180000 1.094187 2.146248 3.409641 3.890671 9 H 3.410924 3.889565 3.420739 2.151783 1.093096 10 H 2.141740 3.411643 3.897068 3.416264 2.182500 11 S 5.056978 4.032836 2.681156 2.686229 4.042214 12 C 4.262491 3.708484 2.419997 1.474186 2.548275 13 C 3.828618 2.558240 1.476514 2.414093 3.713800 14 O 6.173563 5.242835 3.876958 3.603245 4.835983 15 O 5.946777 4.800449 3.594176 3.850014 5.186823 16 H 4.884085 4.496074 3.295255 2.199848 2.897374 17 H 4.791638 4.336573 3.111533 2.135390 2.935274 18 H 4.120728 2.823663 2.107422 3.124116 4.313716 19 H 4.359837 3.010929 2.234155 3.292502 4.538717 6 7 8 9 10 6 C 0.000000 7 H 2.141069 0.000000 8 H 3.411865 2.514082 0.000000 9 H 2.182621 4.312642 4.983746 0.000000 10 H 1.091297 2.459027 4.311656 2.521590 0.000000 11 S 5.063074 6.082563 4.525913 4.535119 6.090942 12 C 3.821527 5.353546 4.565727 2.805637 4.722720 13 C 4.272548 4.729022 2.821523 4.565169 5.363245 14 O 6.009500 7.223978 5.774588 5.095502 6.972174 15 O 6.107450 6.902471 5.076920 5.709904 7.147747 16 H 4.247607 5.959744 5.393128 2.827013 5.016253 17 H 4.236137 5.864563 5.201289 2.973167 5.044527 18 H 4.717318 4.904638 2.838327 5.194800 5.783434 19 H 4.971759 5.144209 2.968282 5.414350 6.051791 11 12 13 14 15 11 S 0.000000 12 C 1.807776 0.000000 13 C 1.777900 2.594542 0.000000 14 O 1.421146 2.358871 3.066796 0.000000 15 O 1.430381 3.062997 2.373428 2.193570 0.000000 16 H 2.467553 1.112479 3.479004 2.817241 3.413385 17 H 2.379374 1.130369 3.293656 2.318475 3.742322 18 H 2.425721 3.362077 1.143555 3.795590 2.384628 19 H 2.393048 3.446912 1.124728 3.379648 2.845299 16 17 18 19 16 H 0.000000 17 H 1.747796 0.000000 18 H 4.027638 4.237259 0.000000 19 H 4.420724 3.895975 1.766450 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 -3.186465 -0.680597 0.046537 2 6 0 -1.964762 -1.380802 0.185056 3 6 0 -0.762500 -0.697097 0.162044 4 6 0 -0.760693 0.701952 -0.042003 5 6 0 -1.956911 1.392195 -0.176572 6 6 0 -3.184826 0.688473 -0.129887 7 1 0 -4.135732 -1.218493 0.078519 8 1 0 -1.966860 -2.466320 0.322505 9 1 0 -1.946796 2.476465 -0.314826 10 1 0 -4.131939 1.220742 -0.232820 11 16 0 1.826767 -0.017836 0.010730 12 6 0 0.588082 1.294898 -0.091466 13 6 0 0.591690 -1.285203 0.181871 14 8 0 2.770182 0.818122 0.667084 15 8 0 2.697957 -0.808525 -0.802798 16 1 0 0.773564 2.008033 -0.924919 17 1 0 0.748185 1.941967 0.821443 18 1 0 0.641357 -2.011164 -0.700303 19 1 0 0.863135 -1.945543 1.050940 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7466464 0.6558077 0.5557569 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1394454154 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.016359 -0.000863 0.000948 Ang= -1.88 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) = -0.344086387527E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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 0.006086888 -0.012244576 0.001481125 2 6 -0.008244272 -0.008341872 0.003681601 3 6 0.000455313 -0.000054622 -0.001110350 4 6 -0.003060672 0.006640229 -0.003320896 5 6 -0.007301726 0.002551104 0.000374752 6 6 0.006552709 0.013214714 -0.000669032 7 1 0.002404648 -0.001477755 -0.000089164 8 1 -0.001859578 0.002452279 -0.000384844 9 1 -0.001353399 -0.002664087 -0.000278391 10 1 0.002325231 0.001688416 -0.000303751 11 16 -0.010934803 0.008238364 -0.020157108 12 6 0.001374746 0.009239130 -0.007401804 13 6 0.002952035 -0.024498440 0.018885093 14 8 0.017392382 0.021252155 0.058552792 15 8 0.002853112 -0.020980033 -0.049003891 16 1 -0.003185777 -0.004923309 0.002674824 17 1 -0.001074291 0.000122041 -0.006316887 18 1 0.005465193 0.006267007 0.008951296 19 1 -0.010847740 0.003519255 -0.005565365 ------------------------------------------------------------------- Cartesian Forces: Max 0.058552792 RMS 0.013142701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051048639 RMS 0.009378517 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= -3.62D-02 DEPred=-2.31D-02 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.39D-01 DXNew= 2.6309D+00 2.2166D+00 Trust test= 1.57D+00 RLast= 7.39D-01 DXMaxT set to 2.22D+00 ITU= 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02203 0.01006 0.01195 0.01495 0.01851 Eigenvalues --- 0.01975 0.02155 0.02155 0.02155 0.02156 Eigenvalues --- 0.02185 0.02226 0.03937 0.04917 0.06872 Eigenvalues --- 0.06948 0.07723 0.09670 0.10719 0.10978 Eigenvalues --- 0.11995 0.14693 0.15998 0.15999 0.16000 Eigenvalues --- 0.16495 0.19501 0.21999 0.22747 0.23544 Eigenvalues --- 0.24202 0.26016 0.27725 0.28838 0.33479 Eigenvalues --- 0.33713 0.33723 0.33726 0.34467 0.35929 Eigenvalues --- 0.37041 0.37189 0.37228 0.37507 0.40144 Eigenvalues --- 0.41758 0.42261 0.45179 0.46459 0.46587 Eigenvalues --- 0.49521 RFO step: Lambda=-7.51889753D-02 EMin=-2.20314252D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10527059 RMS(Int)= 0.04593852 Iteration 2 RMS(Cart)= 0.06894348 RMS(Int)= 0.01518080 Iteration 3 RMS(Cart)= 0.00653234 RMS(Int)= 0.01382120 Iteration 4 RMS(Cart)= 0.00012869 RMS(Int)= 0.01382101 Iteration 5 RMS(Cart)= 0.00000605 RMS(Int)= 0.01382101 Iteration 6 RMS(Cart)= 0.00000028 RMS(Int)= 0.01382101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67383 -0.00792 0.00000 -0.03603 -0.03594 2.63790 R2 2.60856 0.01307 0.00000 0.04309 0.04334 2.65190 R3 2.06272 -0.00126 0.00000 -0.00342 -0.00342 2.05929 R4 2.61399 0.00489 0.00000 0.01205 0.01188 2.62587 R5 2.06771 -0.00255 0.00000 -0.01079 -0.01079 2.05693 R6 2.67179 0.01175 0.00000 0.06612 0.07661 2.74841 R7 2.79021 0.00296 0.00000 0.00774 0.01333 2.80353 R8 2.62222 0.00068 0.00000 -0.00141 -0.00150 2.62072 R9 2.78581 0.00326 0.00000 0.00589 0.01135 2.79716 R10 2.67593 -0.00841 0.00000 -0.03817 -0.03800 2.63793 R11 2.06565 -0.00258 0.00000 -0.00998 -0.00998 2.05567 R12 2.06225 -0.00129 0.00000 -0.00328 -0.00328 2.05897 R13 3.41620 0.00495 0.00000 -0.03307 -0.04252 3.37368 R14 3.35974 0.01210 0.00000 0.01989 0.01141 3.37115 R15 2.68558 0.05105 0.00000 0.16417 0.16417 2.84975 R16 2.70303 0.04257 0.00000 0.12569 0.12569 2.82872 R17 2.10228 -0.00563 0.00000 -0.03418 -0.03418 2.06810 R18 2.13609 -0.00532 0.00000 -0.01255 -0.01255 2.12354 R19 2.16101 -0.01073 0.00000 -0.03907 -0.03907 2.12193 R20 2.12543 -0.00946 0.00000 -0.04774 -0.04774 2.07769 A1 2.09705 0.00182 0.00000 0.01162 0.01252 2.10957 A2 2.09921 -0.00351 0.00000 -0.02354 -0.02399 2.07522 A3 2.08693 0.00169 0.00000 0.01191 0.01146 2.09839 A4 2.09928 -0.00366 0.00000 -0.01605 -0.01556 2.08373 A5 2.09623 0.00001 0.00000 -0.00020 -0.00045 2.09579 A6 2.08761 0.00364 0.00000 0.01628 0.01603 2.10364 A7 2.08588 0.00116 0.00000 0.00205 0.00086 2.08674 A8 2.21436 -0.00370 0.00000 -0.03958 -0.04180 2.17255 A9 1.97676 0.00243 0.00000 0.03646 0.04002 2.01678 A10 2.10031 -0.00050 0.00000 -0.00322 -0.00503 2.09528 A11 1.98670 0.00089 0.00000 0.02943 0.03308 2.01978 A12 2.19617 -0.00039 0.00000 -0.02618 -0.02863 2.16754 A13 2.09109 -0.00185 0.00000 -0.01031 -0.00967 2.08142 A14 2.09174 0.00242 0.00000 0.01239 0.01206 2.10381 A15 2.10035 -0.00057 0.00000 -0.00206 -0.00239 2.09796 A16 2.09224 0.00299 0.00000 0.01565 0.01663 2.10887 A17 2.08836 0.00116 0.00000 0.01085 0.01036 2.09872 A18 2.10259 -0.00416 0.00000 -0.02651 -0.02699 2.07559 A19 1.61790 0.00454 0.00000 0.10834 0.13331 1.75121 A20 1.62465 0.00132 0.00000 0.12527 0.16571 1.79036 A21 1.65470 -0.00317 0.00000 0.08264 0.12893 1.78363 A22 1.75536 0.02049 0.00000 0.17051 0.18073 1.93609 A23 1.91021 -0.00263 0.00000 -0.07841 -0.09557 1.81464 A24 2.02141 0.00416 0.00000 0.06001 0.05711 2.07851 A25 1.91000 -0.00483 0.00000 -0.04724 -0.03226 1.87774 A26 1.97534 -0.00010 0.00000 0.03284 0.04465 2.01999 A27 1.84728 0.00414 0.00000 0.04467 0.04151 1.88880 A28 1.78697 -0.00077 0.00000 -0.00989 -0.01245 1.77451 A29 1.93040 -0.00541 0.00000 -0.09875 -0.11429 1.81611 A30 1.85702 0.00051 0.00000 -0.01314 -0.00293 1.85409 A31 2.05508 0.00031 0.00000 0.05253 0.05039 2.10547 A32 1.92634 -0.00141 0.00000 -0.00814 -0.01016 1.91618 A33 1.90206 0.00701 0.00000 0.07691 0.08651 1.98857 A34 1.78532 -0.00102 0.00000 -0.00736 -0.00960 1.77572 A35 3.38001 0.02181 0.00000 0.29578 0.34645 3.72645 A36 3.41006 0.01733 0.00000 0.25315 0.30966 3.71972 A37 3.76585 0.00950 0.00000 0.28258 0.23642 4.00227 A38 3.65888 0.01921 0.00000 0.39619 0.36175 4.02063 D1 0.01463 0.00007 0.00000 -0.00281 -0.00281 0.01182 D2 -3.13908 0.00009 0.00000 -0.00046 -0.00011 -3.13919 D3 -3.12682 -0.00003 0.00000 -0.00369 -0.00401 -3.13083 D4 0.00266 -0.00001 0.00000 -0.00134 -0.00131 0.00134 D5 0.00361 0.00012 0.00000 0.00136 0.00086 0.00446 D6 -3.13836 0.00003 0.00000 0.00171 0.00123 -3.13713 D7 -3.13813 0.00022 0.00000 0.00223 0.00207 -3.13606 D8 0.00309 0.00012 0.00000 0.00258 0.00245 0.00554 D9 -0.03368 -0.00052 0.00000 -0.00386 -0.00213 -0.03581 D10 -3.04746 0.00030 0.00000 0.00437 0.00376 -3.04370 D11 3.11997 -0.00052 0.00000 -0.00609 -0.00473 3.11524 D12 0.10619 0.00030 0.00000 0.00215 0.00116 0.10735 D13 0.03508 0.00090 0.00000 0.01277 0.00994 0.04501 D14 -3.10567 -0.00093 0.00000 -0.02567 -0.02602 -3.13168 D15 3.06545 -0.00024 0.00000 0.00055 -0.00095 3.06450 D16 -0.07529 -0.00207 0.00000 -0.03789 -0.03691 -0.11219 D17 3.06436 -0.00074 0.00000 0.00023 0.00118 3.06554 D18 0.97192 0.00366 0.00000 0.07281 0.07125 1.04317 D19 -1.01648 0.00442 0.00000 0.06218 0.05681 -0.95967 D20 0.04381 0.00008 0.00000 0.00979 0.00902 0.05283 D21 -2.04864 0.00448 0.00000 0.08237 0.07909 -1.96955 D22 2.24615 0.00524 0.00000 0.07174 0.06465 2.31080 D23 -0.01707 -0.00066 0.00000 -0.01410 -0.01177 -0.02884 D24 3.12110 -0.00050 0.00000 -0.01095 -0.00896 3.11214 D25 3.12356 0.00141 0.00000 0.02930 0.02742 -3.13220 D26 -0.02145 0.00156 0.00000 0.03245 0.03023 0.00878 D27 0.07162 0.00269 0.00000 0.04096 0.03610 0.10773 D28 2.32981 0.00369 0.00000 0.06641 0.05694 2.38676 D29 -1.94540 0.00190 0.00000 0.05777 0.05235 -1.89305 D30 -3.06907 0.00074 0.00000 0.00002 -0.00153 -3.07060 D31 -0.81088 0.00174 0.00000 0.02547 0.01930 -0.79157 D32 1.19709 -0.00005 0.00000 0.01683 0.01471 1.21180 D33 -0.00222 0.00020 0.00000 0.00728 0.00680 0.00458 D34 3.13975 0.00029 0.00000 0.00692 0.00642 -3.13701 D35 -3.14038 0.00004 0.00000 0.00409 0.00397 -3.13641 D36 0.00159 0.00013 0.00000 0.00372 0.00360 0.00519 D37 -0.03833 -0.00227 0.00000 -0.03004 -0.02778 -0.06612 D38 -2.32145 -0.00561 0.00000 -0.07157 -0.05793 -2.37939 D39 2.01835 -0.00701 0.00000 -0.10083 -0.09155 1.92680 D40 -2.60770 0.02161 0.00000 0.40031 0.36593 -2.24177 D41 1.39236 0.01828 0.00000 0.35878 0.33578 1.72814 D42 -0.55103 0.01687 0.00000 0.32952 0.30217 -0.24886 D43 -0.00153 0.00126 0.00000 0.01276 0.01236 0.01083 D44 2.04878 -0.00231 0.00000 -0.06909 -0.05966 1.98912 D45 -2.28690 -0.00050 0.00000 -0.04084 -0.02884 -2.31574 D46 -2.49002 0.01729 0.00000 0.34732 0.31556 -2.17446 D47 -0.43970 0.01372 0.00000 0.26547 0.24354 -0.19616 D48 1.50780 0.01553 0.00000 0.29372 0.27436 1.78215 Item Value Threshold Converged? Maximum Force 0.051049 0.000450 NO RMS Force 0.009379 0.000300 NO Maximum Displacement 0.799942 0.001800 NO RMS Displacement 0.159327 0.001200 NO Predicted change in Energy=-8.594223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.749029 0.008175 0.177274 2 6 0 -2.520571 -0.649474 0.260752 3 6 0 -1.345527 0.087821 0.179990 4 6 0 -1.413326 1.524660 -0.034852 5 6 0 -2.644546 2.159130 -0.104367 6 6 0 -3.810648 1.398788 -0.000836 7 1 0 -4.665578 -0.576550 0.251739 8 1 0 -2.487774 -1.728927 0.396735 9 1 0 -2.704131 3.237127 -0.237462 10 1 0 -4.775047 1.902289 -0.060499 11 16 0 1.089466 0.902855 -0.094707 12 6 0 -0.111375 2.223664 -0.120203 13 6 0 0.014891 -0.502336 0.135846 14 8 0 2.029361 1.334613 1.002704 15 8 0 1.846851 0.522634 -1.328601 16 1 0 0.034685 2.983865 -0.893801 17 1 0 0.011515 2.828429 0.818907 18 1 0 0.043722 -1.156662 -0.776232 19 1 0 0.350189 -1.196429 0.919830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395915 0.000000 3 C 2.404823 1.389552 0.000000 4 C 2.792889 2.457688 1.454394 0.000000 5 C 2.434299 2.834949 2.461429 1.386826 0.000000 6 C 1.403327 2.434770 2.797884 2.400865 1.395934 7 H 1.089730 2.146266 3.386632 3.882572 3.419843 8 H 2.157881 1.088479 2.156915 3.453482 3.923349 9 H 3.419057 3.922700 3.455170 2.154012 1.087816 10 H 2.167237 3.420140 3.887382 3.382961 2.146375 11 S 4.928027 3.945686 2.582426 2.579572 3.939690 12 C 4.269591 3.768855 2.484969 1.480192 2.534042 13 C 3.798609 2.542797 1.483567 2.485490 3.770107 14 O 5.985863 5.018861 3.690693 3.600658 4.873483 15 O 5.817748 4.793146 3.557553 3.647821 4.934522 16 H 4.931372 4.589496 3.383059 2.227961 2.912331 17 H 4.744177 4.338064 3.124213 2.111608 2.890511 18 H 4.080561 2.812147 2.095974 3.140402 4.321187 19 H 4.336594 2.995798 2.252135 3.380197 4.612721 6 7 8 9 10 6 C 0.000000 7 H 2.167178 0.000000 8 H 3.419161 2.468163 0.000000 9 H 2.158672 4.316333 5.011059 0.000000 10 H 1.089558 2.500824 4.315833 2.470183 0.000000 11 S 4.926040 5.952243 4.468158 4.456521 5.949163 12 C 3.792003 5.359133 4.640849 2.786259 4.675112 13 C 4.274073 4.682492 2.799271 4.638537 5.363234 14 O 5.925953 7.002764 5.491537 5.250097 6.910327 15 O 5.876895 6.790980 5.180278 5.410221 6.881937 16 H 4.253992 6.006771 5.498972 2.827726 4.999772 17 H 4.162305 5.812982 5.214803 2.942394 4.954015 18 H 4.689108 4.854973 2.848124 5.210216 5.752389 19 H 4.989523 5.097893 2.934487 5.506779 6.068866 11 12 13 14 15 11 S 0.000000 12 C 1.785275 0.000000 13 C 1.783936 2.740909 0.000000 14 O 1.508021 2.575672 2.860754 0.000000 15 O 1.496895 2.861534 2.559540 2.475399 0.000000 16 H 2.466114 1.094392 3.635130 3.208659 3.087176 17 H 2.388410 1.123730 3.400085 2.517334 3.646497 18 H 2.408249 3.446887 1.122879 3.648811 2.525157 19 H 2.445978 3.604407 1.099464 3.038529 3.201658 16 17 18 19 16 H 0.000000 17 H 1.719903 0.000000 18 H 4.142206 4.292604 0.000000 19 H 4.567676 4.040343 1.723986 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 -3.112009 -0.697186 0.041349 2 6 0 -1.915843 -1.408099 0.152567 3 6 0 -0.709298 -0.718943 0.139712 4 6 0 -0.709538 0.725016 -0.034196 5 6 0 -1.909969 1.412498 -0.132274 6 6 0 -3.109443 0.699299 -0.097026 7 1 0 -4.053984 -1.244676 0.062541 8 1 0 -1.932754 -2.491413 0.257125 9 1 0 -1.919977 2.495403 -0.235030 10 1 0 -4.049249 1.244465 -0.178858 11 16 0 1.766074 0.000316 -0.015616 12 6 0 0.622322 1.370717 -0.047864 13 6 0 0.626483 -1.364372 0.130616 14 8 0 2.678196 0.360656 1.129948 15 8 0 2.556020 -0.376144 -1.230095 16 1 0 0.830236 2.145831 -0.791950 17 1 0 0.732200 1.942758 0.913107 18 1 0 0.664965 -1.993071 -0.798961 19 1 0 0.901429 -2.094032 0.905743 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4953226 0.6721630 0.5898539 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4061169685 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997852 -0.065496 -0.001185 0.000374 Ang= -7.51 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) = -0.818487763009E-01 A.U. after 18 cycles NFock= 17 Conv=0.68D-08 -V/T= 0.9976 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007822083 0.010966653 -0.001049234 2 6 0.006321400 -0.000338797 0.003003605 3 6 -0.004147670 0.022220775 -0.003936613 4 6 -0.001312013 -0.023802406 0.001360987 5 6 0.003676713 0.001213303 -0.000396936 6 6 -0.007141000 -0.011506171 0.001849129 7 1 -0.000991040 0.001164891 -0.000254761 8 1 0.000417683 -0.000599436 0.000122557 9 1 0.000122735 0.000924466 -0.000682506 10 1 -0.000961681 -0.001260412 0.000067419 11 16 0.069802709 0.003096441 -0.001866206 12 6 0.008489717 -0.012463677 0.008292435 13 6 0.004114641 0.011445258 -0.004664012 14 8 -0.037788330 -0.021864079 -0.025324827 15 8 -0.029930588 0.019232011 0.025180412 16 1 -0.003904128 -0.001561613 -0.006352902 17 1 0.002389993 0.002451129 -0.001170226 18 1 0.004869001 -0.001653880 0.000478604 19 1 -0.006206061 0.002335545 0.005343073 ------------------------------------------------------------------- Cartesian Forces: Max 0.069802709 RMS 0.014207593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048241230 RMS 0.007528387 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= -4.74D-02 DEPred=-8.59D-02 R= 5.52D-01 TightC=F SS= 1.41D+00 RLast= 1.11D+00 DXNew= 3.7279D+00 3.3230D+00 Trust test= 5.52D-01 RLast= 1.11D+00 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01065 0.01231 0.01501 0.01868 0.02066 Eigenvalues --- 0.02155 0.02155 0.02156 0.02156 0.02188 Eigenvalues --- 0.02593 0.03901 0.04753 0.05422 0.06854 Eigenvalues --- 0.07246 0.07785 0.09128 0.10019 0.10366 Eigenvalues --- 0.11146 0.15911 0.16000 0.16001 0.16012 Eigenvalues --- 0.17101 0.20435 0.22000 0.22738 0.24010 Eigenvalues --- 0.24452 0.27079 0.27976 0.33294 0.33708 Eigenvalues --- 0.33714 0.33725 0.34061 0.35502 0.35954 Eigenvalues --- 0.37176 0.37208 0.37229 0.39718 0.41731 Eigenvalues --- 0.42395 0.45267 0.46413 0.46466 0.48622 Eigenvalues --- 0.76855 RFO step: Lambda=-1.94181963D-02 EMin= 1.06453136D-02 Quartic linear search produced a step of 0.07070. Iteration 1 RMS(Cart)= 0.05949600 RMS(Int)= 0.00498463 Iteration 2 RMS(Cart)= 0.00518401 RMS(Int)= 0.00195296 Iteration 3 RMS(Cart)= 0.00002834 RMS(Int)= 0.00195286 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00195286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63790 0.00785 -0.00254 0.01902 0.01652 2.65442 R2 2.65190 -0.01133 0.00306 -0.01306 -0.00993 2.64197 R3 2.05929 0.00019 -0.00024 -0.00147 -0.00171 2.05758 R4 2.62587 0.00166 0.00084 0.00798 0.00880 2.63468 R5 2.05693 0.00062 -0.00076 0.00154 0.00077 2.05770 R6 2.74841 -0.02374 0.00542 -0.05174 -0.04457 2.70384 R7 2.80353 0.00377 0.00094 0.02906 0.03086 2.83440 R8 2.62072 0.00445 -0.00011 0.00834 0.00819 2.62891 R9 2.79716 0.00587 0.00080 0.04033 0.04195 2.83911 R10 2.63793 0.00795 -0.00269 0.01914 0.01647 2.65440 R11 2.05567 0.00099 -0.00071 0.00077 0.00006 2.05574 R12 2.05897 0.00027 -0.00023 -0.00186 -0.00209 2.05687 R13 3.37368 -0.00807 -0.00301 -0.04584 -0.05035 3.32333 R14 3.37115 -0.00684 0.00081 -0.05353 -0.05415 3.31700 R15 2.84975 -0.04824 0.01161 -0.06083 -0.04922 2.80052 R16 2.82872 -0.04079 0.00889 -0.04873 -0.03984 2.78888 R17 2.06810 0.00288 -0.00242 0.00603 0.00361 2.07171 R18 2.12354 0.00060 -0.00089 0.00518 0.00429 2.12783 R19 2.12193 0.00070 -0.00276 0.00256 -0.00021 2.12173 R20 2.07769 0.00044 -0.00338 -0.00372 -0.00710 2.07059 A1 2.10957 -0.00280 0.00089 -0.00929 -0.00825 2.10132 A2 2.07522 0.00298 -0.00170 0.00946 0.00766 2.08288 A3 2.09839 -0.00018 0.00081 -0.00018 0.00053 2.09892 A4 2.08373 0.00213 -0.00110 0.00442 0.00340 2.08713 A5 2.09579 -0.00065 -0.00003 -0.00668 -0.00675 2.08903 A6 2.10364 -0.00148 0.00113 0.00228 0.00337 2.10701 A7 2.08674 0.00145 0.00006 0.00660 0.00631 2.09306 A8 2.17255 -0.00035 -0.00296 0.01038 0.00713 2.17968 A9 2.01678 -0.00109 0.00283 -0.01706 -0.01355 2.00323 A10 2.09528 0.00041 -0.00036 -0.00064 -0.00139 2.09389 A11 2.01978 -0.00184 0.00234 -0.02110 -0.01812 2.00166 A12 2.16754 0.00141 -0.00202 0.02187 0.01955 2.18709 A13 2.08142 0.00188 -0.00068 0.00721 0.00653 2.08795 A14 2.10381 -0.00112 0.00085 0.00015 0.00097 2.10478 A15 2.09796 -0.00075 -0.00017 -0.00736 -0.00756 2.09040 A16 2.10887 -0.00305 0.00118 -0.00738 -0.00606 2.10280 A17 2.09872 -0.00008 0.00073 -0.00202 -0.00136 2.09737 A18 2.07559 0.00313 -0.00191 0.00940 0.00742 2.08302 A19 1.75121 -0.00706 0.00943 -0.01750 -0.00432 1.74690 A20 1.79036 0.00729 0.01172 0.05523 0.07330 1.86366 A21 1.78363 0.00902 0.00912 0.07782 0.09204 1.87566 A22 1.93609 0.00191 0.01278 0.05896 0.07146 2.00756 A23 1.81464 0.00491 -0.00676 0.02521 0.01560 1.83024 A24 2.07851 -0.00331 0.00404 -0.04179 -0.03752 2.04099 A25 1.87774 -0.00113 -0.00228 -0.00414 -0.00526 1.87248 A26 2.01999 -0.00173 0.00316 0.00416 0.00860 2.02859 A27 1.88880 -0.00031 0.00294 0.01952 0.02274 1.91154 A28 1.77451 0.00143 -0.00088 0.00033 -0.00139 1.77312 A29 1.81611 0.00493 -0.00808 0.02865 0.01781 1.83392 A30 1.85409 0.00050 -0.00021 0.01640 0.01715 1.87124 A31 2.10547 -0.00536 0.00356 -0.08144 -0.07757 2.02790 A32 1.91618 -0.00158 -0.00072 0.01384 0.01285 1.92903 A33 1.98857 -0.00014 0.00612 0.02546 0.03275 2.02132 A34 1.77572 0.00145 -0.00068 0.00179 0.00021 1.77593 A35 3.72645 0.00920 0.02450 0.11419 0.14476 3.87122 A36 3.71972 0.01093 0.02189 0.13678 0.16350 3.88322 A37 4.00227 0.00204 0.01672 0.09449 0.10298 4.10525 A38 4.02063 0.00137 0.02558 -0.00406 0.01101 4.03164 D1 0.01182 -0.00001 -0.00020 0.00706 0.00691 0.01873 D2 -3.13919 0.00019 -0.00001 0.01062 0.01060 -3.12859 D3 -3.13083 -0.00023 -0.00028 -0.00352 -0.00375 -3.13458 D4 0.00134 -0.00003 -0.00009 0.00004 -0.00006 0.00128 D5 0.00446 -0.00031 0.00006 -0.01001 -0.00987 -0.00540 D6 -3.13713 -0.00021 0.00009 -0.01021 -0.01007 3.13598 D7 -3.13606 -0.00008 0.00015 0.00071 0.00089 -3.13517 D8 0.00554 0.00001 0.00017 0.00050 0.00069 0.00622 D9 -0.03581 0.00031 -0.00015 0.01166 0.01167 -0.02414 D10 -3.04370 0.00033 0.00027 0.01367 0.01369 -3.03001 D11 3.11524 0.00011 -0.00033 0.00814 0.00799 3.12324 D12 0.10735 0.00013 0.00008 0.01015 0.01002 0.11737 D13 0.04501 -0.00063 0.00070 -0.02907 -0.02845 0.01657 D14 -3.13168 -0.00134 -0.00184 -0.02502 -0.02675 3.12476 D15 3.06450 -0.00061 -0.00007 -0.02903 -0.02890 3.03560 D16 -0.11219 -0.00133 -0.00261 -0.02498 -0.02720 -0.13939 D17 3.06554 0.00152 0.00008 0.02998 0.03041 3.09595 D18 1.04317 0.00088 0.00504 -0.00518 -0.00007 1.04309 D19 -0.95967 0.00177 0.00402 0.02793 0.03130 -0.92837 D20 0.05283 0.00137 0.00064 0.03038 0.03106 0.08389 D21 -1.96955 0.00073 0.00559 -0.00478 0.00058 -1.96897 D22 2.31080 0.00162 0.00457 0.02832 0.03195 2.34275 D23 -0.02884 0.00035 -0.00083 0.02634 0.02565 -0.00320 D24 3.11214 0.00019 -0.00063 0.01553 0.01506 3.12720 D25 -3.13220 0.00120 0.00194 0.02288 0.02460 -3.10760 D26 0.00878 0.00104 0.00214 0.01207 0.01402 0.02280 D27 0.10773 0.00146 0.00255 0.01028 0.01288 0.12061 D28 2.38676 0.00102 0.00403 0.00633 0.00938 2.39614 D29 -1.89305 0.00001 0.00370 -0.02170 -0.01798 -1.91103 D30 -3.07060 0.00068 -0.00011 0.01396 0.01416 -3.05644 D31 -0.79157 0.00024 0.00136 0.01001 0.01066 -0.78091 D32 1.21180 -0.00076 0.00104 -0.01803 -0.01670 1.19510 D33 0.00458 0.00000 0.00048 -0.00743 -0.00690 -0.00232 D34 -3.13701 -0.00009 0.00045 -0.00723 -0.00670 3.13947 D35 -3.13641 0.00016 0.00028 0.00334 0.00359 -3.13281 D36 0.00519 0.00007 0.00025 0.00354 0.00379 0.00898 D37 -0.06612 -0.00024 -0.00196 0.00735 0.00528 -0.06084 D38 -2.37939 0.00127 -0.00410 0.03855 0.03577 -2.34361 D39 1.92680 0.00067 -0.00647 0.02278 0.01692 1.94372 D40 -2.24177 0.00749 0.02587 0.06808 0.09107 -2.15069 D41 1.72814 0.00900 0.02374 0.09929 0.12157 1.84971 D42 -0.24886 0.00840 0.02136 0.08351 0.10272 -0.14614 D43 0.01083 -0.00032 0.00087 -0.02064 -0.01952 -0.00870 D44 1.98912 0.00205 -0.00422 0.01840 0.01539 2.00451 D45 -2.31574 0.00276 -0.00204 0.04431 0.04429 -2.27145 D46 -2.17446 0.00637 0.02231 0.10629 0.12485 -2.04961 D47 -0.19616 0.00875 0.01722 0.14533 0.15976 -0.03641 D48 1.78215 0.00946 0.01940 0.17125 0.18867 1.97082 Item Value Threshold Converged? Maximum Force 0.048241 0.000450 NO RMS Force 0.007528 0.000300 NO Maximum Displacement 0.407774 0.001800 NO RMS Displacement 0.060918 0.001200 NO Predicted change in Energy=-1.175548D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.759526 0.010356 0.201838 2 6 0 -2.517838 -0.640611 0.288547 3 6 0 -1.342539 0.101810 0.182214 4 6 0 -1.407826 1.513186 -0.043549 5 6 0 -2.643384 2.145646 -0.136891 6 6 0 -3.821241 1.390568 -0.012195 7 1 0 -4.674864 -0.572369 0.291995 8 1 0 -2.483244 -1.717890 0.443312 9 1 0 -2.704809 3.220184 -0.295049 10 1 0 -4.785460 1.890421 -0.083990 11 16 0 1.106712 0.895859 -0.084068 12 6 0 -0.073296 2.199451 -0.116016 13 6 0 0.037968 -0.481392 0.120813 14 8 0 2.003538 1.158673 1.066095 15 8 0 1.788015 0.738418 -1.383708 16 1 0 0.056495 2.951305 -0.903256 17 1 0 0.032055 2.825252 0.814119 18 1 0 0.077262 -1.147895 -0.781872 19 1 0 0.305112 -1.177304 0.923879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404658 0.000000 3 C 2.418796 1.394210 0.000000 4 C 2.801643 2.445660 1.430809 0.000000 5 C 2.433100 2.821345 2.443623 1.391158 0.000000 6 C 1.398072 2.432076 2.800474 2.416731 1.404649 7 H 1.088825 2.158108 3.401610 3.890458 3.420301 8 H 2.161952 1.088889 2.163490 3.439972 3.910139 9 H 3.415014 3.909127 3.436250 2.158531 1.087850 10 H 2.160760 3.418628 3.888920 3.398875 2.157876 11 S 4.954405 3.954358 2.588485 2.589525 3.953224 12 C 4.299007 3.769006 2.469821 1.502392 2.570736 13 C 3.830058 2.566248 1.499899 2.468943 3.762631 14 O 5.939569 4.927966 3.618624 3.604774 4.900528 15 O 5.815431 4.820635 3.557773 3.551013 4.813744 16 H 4.942917 4.577056 3.354872 2.225201 2.919888 17 H 4.761787 4.334788 3.115437 2.128466 2.919633 18 H 4.126763 2.852662 2.122984 3.135596 4.320339 19 H 4.295715 2.942913 2.213810 3.332988 4.567369 6 7 8 9 10 6 C 0.000000 7 H 2.162019 0.000000 8 H 3.414708 2.477561 0.000000 9 H 2.161925 4.313837 4.997883 0.000000 10 H 1.088451 2.493779 4.312558 2.478290 0.000000 11 S 4.953244 5.976933 4.471868 4.469305 5.975521 12 C 3.835644 5.387382 4.633169 2.828217 4.722395 13 C 4.291320 4.716817 2.826561 4.625736 5.378932 14 O 5.928283 6.942391 5.365975 5.317055 6.924496 15 O 5.811204 6.804038 5.255008 5.246885 6.799040 16 H 4.273959 6.019191 5.483147 2.840248 5.024062 17 H 4.193925 5.828510 5.206185 2.979371 4.988884 18 H 4.715350 4.905825 2.895197 5.201637 5.776199 19 H 4.949443 5.056222 2.880644 5.466563 6.028322 11 12 13 14 15 11 S 0.000000 12 C 1.758633 0.000000 13 C 1.755281 2.693583 0.000000 14 O 1.481973 2.606500 2.728890 0.000000 15 O 1.475813 2.684425 2.610399 2.494915 0.000000 16 H 2.449262 1.096301 3.582244 3.298916 2.850590 17 H 2.384152 1.126000 3.378550 2.593785 3.502672 18 H 2.392411 3.416249 1.122770 3.527858 2.616688 19 H 2.440599 3.553455 1.095707 2.891654 3.345736 16 17 18 19 16 H 0.000000 17 H 1.722168 0.000000 18 H 4.101049 4.281954 0.000000 19 H 4.521686 4.013360 1.721153 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 -3.124584 -0.690092 0.017018 2 6 0 -1.917100 -1.405025 0.079616 3 6 0 -0.706997 -0.712663 0.090088 4 6 0 -0.701208 0.715737 0.007303 5 6 0 -1.903127 1.412650 -0.063565 6 6 0 -3.117059 0.705990 -0.057158 7 1 0 -4.067513 -1.234539 0.015703 8 1 0 -1.936045 -2.492810 0.124826 9 1 0 -1.910955 2.499332 -0.113351 10 1 0 -4.054792 1.255998 -0.110780 11 16 0 1.783375 -0.013793 -0.009314 12 6 0 0.664054 1.341290 0.051203 13 6 0 0.647840 -1.352028 0.017128 14 8 0 2.645242 0.089234 1.191858 15 8 0 2.507382 -0.072474 -1.293991 16 1 0 0.857502 2.161235 -0.650328 17 1 0 0.760403 1.864919 1.043375 18 1 0 0.693020 -1.925767 -0.946923 19 1 0 0.852482 -2.136919 0.753769 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5218640 0.6708423 0.5959267 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1278929078 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998803 -0.048903 -0.000327 0.001097 Ang= -5.61 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) = -0.948089683544E-01 A.U. after 17 cycles NFock= 16 Conv=0.63D-08 -V/T= 0.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001671202 0.003780699 -0.000837260 2 6 0.002507830 0.002150497 0.002171517 3 6 0.000059519 0.004068035 -0.005905130 4 6 0.004954896 -0.004328130 -0.000356631 5 6 0.000874352 -0.000489532 0.001397293 6 6 0.001555501 -0.003846953 0.000666583 7 1 -0.000330857 0.000311818 0.000135699 8 1 0.000736637 0.000208820 -0.000028354 9 1 0.000444197 0.000480011 -0.000720631 10 1 -0.000503705 -0.000118664 -0.000095977 11 16 0.048425838 0.009484330 -0.005737071 12 6 -0.012746763 -0.001594038 0.015999378 13 6 -0.010554712 -0.001176880 -0.006461900 14 8 -0.022042740 -0.010702167 -0.017456546 15 8 -0.014782074 0.002841647 0.018623930 16 1 -0.002319402 -0.002064049 -0.006267335 17 1 0.001104056 0.001077306 -0.002763732 18 1 0.002277419 -0.000719123 0.001008865 19 1 -0.001331193 0.000636373 0.006627302 ------------------------------------------------------------------- Cartesian Forces: Max 0.048425838 RMS 0.009162013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028785319 RMS 0.004215300 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= -1.30D-02 DEPred=-1.18D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-01 DXNew= 5.0454D+00 1.4365D+00 Trust test= 1.10D+00 RLast= 4.79D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01051 0.01227 0.01502 0.01869 0.02082 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02188 Eigenvalues --- 0.03068 0.03757 0.05358 0.05429 0.07162 Eigenvalues --- 0.07277 0.07752 0.09078 0.09639 0.10385 Eigenvalues --- 0.11109 0.15868 0.16000 0.16003 0.16016 Eigenvalues --- 0.16277 0.20312 0.22000 0.22787 0.23990 Eigenvalues --- 0.24398 0.27320 0.28096 0.33309 0.33706 Eigenvalues --- 0.33713 0.33726 0.33991 0.35673 0.35878 Eigenvalues --- 0.37119 0.37224 0.37380 0.39611 0.41673 Eigenvalues --- 0.42350 0.45172 0.46452 0.46981 0.48935 Eigenvalues --- 0.56381 RFO step: Lambda=-9.18716191D-03 EMin= 1.05085780D-02 Quartic linear search produced a step of 0.37844. Iteration 1 RMS(Cart)= 0.03562986 RMS(Int)= 0.00232265 Iteration 2 RMS(Cart)= 0.00213193 RMS(Int)= 0.00082414 Iteration 3 RMS(Cart)= 0.00000532 RMS(Int)= 0.00082412 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65442 -0.00122 0.00625 -0.01065 -0.00437 2.65005 R2 2.64197 -0.00449 -0.00376 0.00026 -0.00349 2.63848 R3 2.05758 0.00012 -0.00065 -0.00183 -0.00248 2.05510 R4 2.63468 -0.00464 0.00333 0.00008 0.00341 2.63809 R5 2.05770 -0.00019 0.00029 -0.00679 -0.00649 2.05121 R6 2.70384 -0.00715 -0.01687 -0.02484 -0.04125 2.66258 R7 2.83440 -0.00466 0.01168 -0.02374 -0.01193 2.82247 R8 2.62891 -0.00206 0.00310 0.00283 0.00591 2.63482 R9 2.83911 -0.00786 0.01588 -0.03558 -0.01947 2.81964 R10 2.65440 -0.00128 0.00623 -0.01100 -0.00477 2.64963 R11 2.05574 0.00055 0.00002 -0.00311 -0.00309 2.05265 R12 2.05687 0.00040 -0.00079 -0.00064 -0.00143 2.05544 R13 3.32333 0.00467 -0.01905 0.07045 0.05112 3.37445 R14 3.31700 0.00452 -0.02049 0.09798 0.07710 3.39410 R15 2.80052 -0.02879 -0.01863 -0.07206 -0.09068 2.70984 R16 2.78888 -0.02353 -0.01508 -0.06094 -0.07602 2.71287 R17 2.07171 0.00281 0.00137 0.00121 0.00258 2.07429 R18 2.12783 -0.00158 0.00162 -0.01647 -0.01485 2.11298 R19 2.12173 -0.00030 -0.00008 -0.02596 -0.02603 2.09569 R20 2.07059 0.00413 -0.00269 -0.00482 -0.00751 2.06308 A1 2.10132 0.00002 -0.00312 0.00352 0.00037 2.10169 A2 2.08288 0.00042 0.00290 -0.00365 -0.00076 2.08212 A3 2.09892 -0.00044 0.00020 0.00025 0.00044 2.09936 A4 2.08713 -0.00019 0.00129 -0.01083 -0.00957 2.07756 A5 2.08903 0.00086 -0.00256 0.00768 0.00514 2.09417 A6 2.10701 -0.00067 0.00128 0.00312 0.00440 2.11141 A7 2.09306 0.00068 0.00239 0.00952 0.01144 2.10450 A8 2.17968 -0.00225 0.00270 -0.02829 -0.02615 2.15354 A9 2.00323 0.00167 -0.00513 0.02460 0.01932 2.02256 A10 2.09389 0.00089 -0.00052 0.00358 0.00286 2.09676 A11 2.00166 0.00146 -0.00686 0.00875 0.00221 2.00387 A12 2.18709 -0.00237 0.00740 -0.01241 -0.00516 2.18194 A13 2.08795 -0.00085 0.00247 -0.00897 -0.00658 2.08137 A14 2.10478 -0.00006 0.00037 0.00440 0.00480 2.10958 A15 2.09040 0.00091 -0.00286 0.00458 0.00174 2.09214 A16 2.10280 -0.00053 -0.00230 0.00378 0.00143 2.10424 A17 2.09737 -0.00007 -0.00051 0.00155 0.00103 2.09840 A18 2.08302 0.00060 0.00281 -0.00533 -0.00251 2.08050 A19 1.74690 -0.00529 -0.00163 -0.04521 -0.04498 1.70191 A20 1.86366 0.00217 0.02774 0.00211 0.02872 1.89238 A21 1.87566 0.00125 0.03483 -0.01510 0.02113 1.89680 A22 2.00756 0.00185 0.02704 0.04283 0.06818 2.07574 A23 1.83024 0.00160 0.00590 0.01579 0.02030 1.85054 A24 2.04099 -0.00247 -0.01420 -0.02409 -0.03819 2.00280 A25 1.87248 0.00047 -0.00199 0.04478 0.04175 1.91423 A26 2.02859 -0.00124 0.00325 -0.04546 -0.04247 1.98611 A27 1.91154 0.00073 0.00861 0.00781 0.01528 1.92682 A28 1.77312 0.00114 -0.00053 0.01025 0.01026 1.78338 A29 1.83392 0.00045 0.00674 -0.00266 0.00291 1.83683 A30 1.87124 0.00109 0.00649 0.05442 0.06068 1.93192 A31 2.02790 -0.00183 -0.02936 -0.00436 -0.03327 1.99463 A32 1.92903 -0.00040 0.00486 -0.01966 -0.01548 1.91356 A33 2.02132 -0.00022 0.01240 -0.03033 -0.01832 2.00300 A34 1.77593 0.00103 0.00008 0.00887 0.00898 1.78490 A35 3.87122 0.00402 0.05478 0.04494 0.09690 3.96812 A36 3.88322 0.00310 0.06187 0.02773 0.08932 3.97254 A37 4.10525 -0.00471 0.03897 -0.12587 -0.09167 4.01357 A38 4.03164 0.00049 0.00417 0.06695 0.06979 4.10143 D1 0.01873 -0.00027 0.00262 -0.01631 -0.01342 0.00531 D2 -3.12859 0.00001 0.00401 -0.02219 -0.01778 3.13682 D3 -3.13458 -0.00023 -0.00142 -0.00498 -0.00628 -3.14086 D4 0.00128 0.00005 -0.00002 -0.01085 -0.01064 -0.00935 D5 -0.00540 -0.00032 -0.00373 -0.00843 -0.01212 -0.01752 D6 3.13598 -0.00007 -0.00381 0.00262 -0.00117 3.13482 D7 -3.13517 -0.00037 0.00034 -0.01985 -0.01932 3.12870 D8 0.00622 -0.00012 0.00026 -0.00880 -0.00837 -0.00215 D9 -0.02414 0.00089 0.00441 0.03405 0.03862 0.01448 D10 -3.03001 -0.00026 0.00518 -0.02248 -0.01655 -3.04656 D11 3.12324 0.00061 0.00302 0.03998 0.04302 -3.11692 D12 0.11737 -0.00054 0.00379 -0.01655 -0.01215 0.10522 D13 0.01657 -0.00095 -0.01077 -0.02779 -0.03890 -0.02234 D14 3.12476 -0.00152 -0.01012 -0.03069 -0.04138 3.08338 D15 3.03560 -0.00020 -0.01094 0.01937 0.00891 3.04451 D16 -0.13939 -0.00077 -0.01029 0.01647 0.00643 -0.13296 D17 3.09595 0.00077 0.01151 0.02120 0.03233 3.12828 D18 1.04309 0.00049 -0.00003 0.01967 0.01911 1.06220 D19 -0.92837 -0.00052 0.01185 -0.02516 -0.01321 -0.94157 D20 0.08389 -0.00028 0.01175 -0.03195 -0.02013 0.06376 D21 -1.96897 -0.00055 0.00022 -0.03348 -0.03334 -2.00232 D22 2.34275 -0.00157 0.01209 -0.07831 -0.06566 2.27709 D23 -0.00320 0.00038 0.00971 0.00340 0.01327 0.01007 D24 3.12720 0.00040 0.00570 0.00386 0.00958 3.13678 D25 -3.10760 0.00093 0.00931 0.00616 0.01585 -3.09175 D26 0.02280 0.00096 0.00531 0.00661 0.01216 0.03496 D27 0.12061 0.00128 0.00488 0.00598 0.01093 0.13154 D28 2.39614 -0.00091 0.00355 -0.06085 -0.05688 2.33926 D29 -1.91103 -0.00053 -0.00680 -0.03068 -0.03788 -1.94891 D30 -3.05644 0.00075 0.00536 0.00329 0.00850 -3.04794 D31 -0.78091 -0.00144 0.00403 -0.06355 -0.05931 -0.84023 D32 1.19510 -0.00106 -0.00632 -0.03338 -0.04031 1.15479 D33 -0.00232 0.00026 -0.00261 0.01460 0.01200 0.00967 D34 3.13947 0.00001 -0.00254 0.00365 0.00115 3.14063 D35 -3.13281 0.00024 0.00136 0.01415 0.01563 -3.11719 D36 0.00898 0.00000 0.00144 0.00319 0.00478 0.01376 D37 -0.06084 -0.00111 0.00200 -0.02160 -0.01904 -0.07987 D38 -2.34361 0.00180 0.01354 0.03250 0.04596 -2.29766 D39 1.94372 0.00059 0.00640 0.04181 0.04856 1.99228 D40 -2.15069 0.00291 0.03447 0.06977 0.10495 -2.04574 D41 1.84971 0.00582 0.04601 0.12386 0.16994 2.01966 D42 -0.14614 0.00461 0.03887 0.13317 0.17255 0.02641 D43 -0.00870 0.00086 -0.00739 0.03107 0.02292 0.01422 D44 2.00451 0.00219 0.00582 0.08388 0.08809 2.09260 D45 -2.27145 0.00309 0.01676 0.06195 0.07746 -2.19398 D46 -2.04961 0.00127 0.04725 -0.02397 0.02568 -2.02393 D47 -0.03641 0.00261 0.06046 0.02884 0.09085 0.05445 D48 1.97082 0.00351 0.07140 0.00691 0.08023 2.05105 Item Value Threshold Converged? Maximum Force 0.028785 0.000450 NO RMS Force 0.004215 0.000300 NO Maximum Displacement 0.230866 0.001800 NO RMS Displacement 0.035760 0.001200 NO Predicted change in Energy=-6.613803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.748934 0.010961 0.205861 2 6 0 -2.506777 -0.635083 0.284863 3 6 0 -1.340499 0.119833 0.147888 4 6 0 -1.407672 1.513327 -0.049304 5 6 0 -2.645505 2.149130 -0.136227 6 6 0 -3.816760 1.388248 -0.013058 7 1 0 -4.660182 -0.572910 0.312662 8 1 0 -2.462104 -1.705431 0.459696 9 1 0 -2.711190 3.223287 -0.283668 10 1 0 -4.781962 1.885205 -0.080088 11 16 0 1.145384 0.909175 -0.106236 12 6 0 -0.085484 2.202852 -0.101231 13 6 0 0.026158 -0.480629 0.097934 14 8 0 1.941561 1.036505 1.079597 15 8 0 1.804714 0.785903 -1.375487 16 1 0 0.025420 2.922872 -0.922290 17 1 0 0.035879 2.852780 0.800493 18 1 0 0.121450 -1.166322 -0.768444 19 1 0 0.259633 -1.136031 0.939255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402343 0.000000 3 C 2.411591 1.396017 0.000000 4 C 2.793514 2.436260 1.408979 0.000000 5 C 2.430298 2.819291 2.429364 1.394285 0.000000 6 C 1.396226 2.428720 2.786870 2.412604 1.402123 7 H 1.087513 2.154482 3.395193 3.881008 3.416128 8 H 2.160177 1.085453 2.164904 3.425100 3.904664 9 H 3.411098 3.905385 3.420009 2.162880 1.086217 10 H 2.159099 3.414895 3.874555 3.394860 2.153429 11 S 4.985834 3.984466 2.620545 2.624183 3.988637 12 C 4.280136 3.750414 2.444605 1.492087 2.560824 13 C 3.808494 2.544515 1.493587 2.460367 3.756094 14 O 5.847811 4.818041 3.532746 3.566391 4.874150 15 O 5.826165 4.833727 3.557624 3.550681 4.816493 16 H 4.898745 4.530815 3.296672 2.191501 2.889708 17 H 4.770150 4.346971 3.128787 2.144791 2.926155 18 H 4.161146 2.880841 2.152012 3.167948 4.364396 19 H 4.233445 2.886555 2.182631 3.282720 4.515392 6 7 8 9 10 6 C 0.000000 7 H 2.159536 0.000000 8 H 3.410197 2.477049 0.000000 9 H 2.159370 4.308746 4.990681 0.000000 10 H 1.087693 2.492271 4.308802 2.473864 0.000000 11 S 4.986087 6.006384 4.491148 4.501085 6.007225 12 C 3.820180 5.366939 4.608432 2.822925 4.707256 13 C 4.274697 4.692164 2.796866 4.621438 5.361612 14 O 5.871616 6.838233 5.224439 5.318704 6.875386 15 O 5.815496 6.818438 5.270710 5.246551 6.802266 16 H 4.236050 5.974987 5.433126 2.826150 4.989688 17 H 4.201136 5.833209 5.208969 2.976419 4.992316 18 H 4.754569 4.938110 2.910966 5.246668 5.816279 19 H 4.888339 4.991423 2.821710 5.415254 5.965283 11 12 13 14 15 11 S 0.000000 12 C 1.785682 0.000000 13 C 1.796081 2.693177 0.000000 14 O 1.433985 2.619854 2.633273 0.000000 15 O 1.435587 2.684087 2.634072 2.471633 0.000000 16 H 2.444431 1.097665 3.553122 3.352243 2.817430 17 H 2.414697 1.118142 3.406655 2.647335 3.483625 18 H 2.407207 3.440832 1.108993 3.403014 2.648218 19 H 2.461802 3.514236 1.091734 2.751089 3.382179 16 17 18 19 16 H 0.000000 17 H 1.724240 0.000000 18 H 4.093213 4.315329 0.000000 19 H 4.471566 3.997491 1.713548 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 -3.113472 -0.706572 0.000355 2 6 0 -1.901212 -1.410078 0.045886 3 6 0 -0.702340 -0.694839 0.045916 4 6 0 -0.708111 0.713861 0.018456 5 6 0 -1.916108 1.407983 -0.036023 6 6 0 -3.119594 0.688708 -0.050662 7 1 0 -4.049951 -1.259465 0.000842 8 1 0 -1.904678 -2.494633 0.089897 9 1 0 -1.934632 2.493906 -0.053184 10 1 0 -4.061518 1.231040 -0.092254 11 16 0 1.820261 0.012128 -0.016863 12 6 0 0.640347 1.347291 0.100637 13 6 0 0.641393 -1.342896 -0.026231 14 8 0 2.569955 -0.038998 1.204471 15 8 0 2.527398 0.014963 -1.266206 16 1 0 0.813089 2.155817 -0.621384 17 1 0 0.748171 1.877705 1.079041 18 1 0 0.747023 -1.922338 -0.965887 19 1 0 0.814076 -2.104548 0.736626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5402980 0.6730926 0.5977516 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9666766589 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 -0.017727 0.002486 -0.001777 Ang= -2.06 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) = -0.992441559675E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001373206 -0.000669117 0.000072359 2 6 -0.001417530 0.003474540 0.000784662 3 6 0.002492533 -0.012606272 -0.002752594 4 6 0.003288850 0.006758696 -0.000124960 5 6 -0.000491238 -0.000509278 0.001401932 6 6 0.000800914 0.000780235 0.000330643 7 1 -0.001105316 0.000010869 0.000030598 8 1 0.000896103 -0.001180811 -0.000496890 9 1 0.000726702 0.000900377 -0.000688018 10 1 -0.001071097 -0.000148515 -0.000212884 11 16 -0.017850659 -0.008443919 0.006487644 12 6 0.003645691 0.001706361 0.004663502 13 6 0.001049628 0.007516245 -0.009580431 14 8 0.007928135 0.002912786 0.009070143 15 8 0.002210956 0.002623989 -0.008767205 16 1 -0.001876159 -0.000119906 -0.005058250 17 1 -0.000259908 -0.000759050 -0.000938744 18 1 -0.001360548 -0.002142411 -0.001687305 19 1 0.001019737 -0.000104821 0.007465799 ------------------------------------------------------------------- Cartesian Forces: Max 0.017850659 RMS 0.004617109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012161054 RMS 0.002188104 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -4.44D-03 DEPred=-6.61D-03 R= 6.71D-01 TightC=F SS= 1.41D+00 RLast= 4.56D-01 DXNew= 5.0454D+00 1.3686D+00 Trust test= 6.71D-01 RLast= 4.56D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00996 0.01208 0.01512 0.01846 0.02095 Eigenvalues --- 0.02153 0.02155 0.02155 0.02157 0.02189 Eigenvalues --- 0.02901 0.04482 0.05370 0.05806 0.07126 Eigenvalues --- 0.07201 0.07994 0.09232 0.09570 0.10376 Eigenvalues --- 0.11101 0.15997 0.15999 0.16005 0.16077 Eigenvalues --- 0.18965 0.20457 0.22000 0.22810 0.24053 Eigenvalues --- 0.24643 0.27251 0.28103 0.33657 0.33709 Eigenvalues --- 0.33722 0.33726 0.34321 0.35526 0.36144 Eigenvalues --- 0.36836 0.37229 0.37274 0.39777 0.41758 Eigenvalues --- 0.42351 0.45461 0.46459 0.46970 0.48950 Eigenvalues --- 0.58610 RFO step: Lambda=-2.69499276D-03 EMin= 9.96381489D-03 Quartic linear search produced a step of -0.18571. Iteration 1 RMS(Cart)= 0.02903729 RMS(Int)= 0.00070812 Iteration 2 RMS(Cart)= 0.00072123 RMS(Int)= 0.00021153 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00021153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65005 0.00015 0.00081 0.00042 0.00124 2.65128 R2 2.63848 0.00092 0.00065 -0.00212 -0.00151 2.63698 R3 2.05510 0.00092 0.00046 0.00177 0.00223 2.05733 R4 2.63809 -0.00087 -0.00063 -0.00554 -0.00614 2.63195 R5 2.05121 0.00112 0.00121 0.00264 0.00384 2.05505 R6 2.66258 0.00677 0.00766 0.00409 0.01169 2.67427 R7 2.82247 -0.00326 0.00222 -0.00977 -0.00749 2.81498 R8 2.63482 -0.00025 -0.00110 -0.00274 -0.00384 2.63098 R9 2.81964 -0.00277 0.00362 -0.01238 -0.00893 2.81071 R10 2.64963 0.00013 0.00089 0.00053 0.00139 2.65101 R11 2.05265 0.00094 0.00057 0.00272 0.00330 2.05595 R12 2.05544 0.00090 0.00027 0.00192 0.00219 2.05763 R13 3.37445 -0.00288 -0.00949 -0.01390 -0.02339 3.35106 R14 3.39410 -0.00416 -0.01432 -0.02496 -0.03913 3.35497 R15 2.70984 0.01216 0.01684 0.00466 0.02150 2.73134 R16 2.71287 0.00854 0.01412 0.00256 0.01667 2.72954 R17 2.07429 0.00352 -0.00048 0.01153 0.01105 2.08534 R18 2.11298 -0.00123 0.00276 -0.00291 -0.00015 2.11283 R19 2.09569 0.00253 0.00483 0.00662 0.01145 2.10715 R20 2.06308 0.00603 0.00139 0.01786 0.01926 2.08233 A1 2.10169 0.00069 -0.00007 0.00094 0.00089 2.10258 A2 2.08212 0.00028 0.00014 0.00261 0.00274 2.08487 A3 2.09936 -0.00097 -0.00008 -0.00355 -0.00364 2.09572 A4 2.07756 0.00052 0.00178 0.00067 0.00252 2.08008 A5 2.09417 0.00062 -0.00095 0.00396 0.00294 2.09711 A6 2.11141 -0.00114 -0.00082 -0.00454 -0.00542 2.10599 A7 2.10450 -0.00134 -0.00212 -0.00173 -0.00398 2.10052 A8 2.15354 0.00319 0.00486 0.00864 0.01328 2.16682 A9 2.02256 -0.00181 -0.00359 -0.00314 -0.00712 2.01544 A10 2.09676 0.00000 -0.00053 0.00122 0.00079 2.09755 A11 2.00387 0.00110 -0.00041 0.00583 0.00498 2.00885 A12 2.18194 -0.00109 0.00096 -0.00620 -0.00521 2.17673 A13 2.08137 -0.00011 0.00122 -0.00098 0.00022 2.08158 A14 2.10958 -0.00075 -0.00089 -0.00317 -0.00410 2.10548 A15 2.09214 0.00086 -0.00032 0.00434 0.00398 2.09612 A16 2.10424 0.00023 -0.00027 -0.00055 -0.00084 2.10339 A17 2.09840 -0.00073 -0.00019 -0.00268 -0.00287 2.09553 A18 2.08050 0.00049 0.00047 0.00328 0.00375 2.08426 A19 1.70191 0.00341 0.00835 0.00968 0.01779 1.71970 A20 1.89238 0.00070 -0.00533 0.02307 0.01789 1.91026 A21 1.89680 -0.00003 -0.00392 0.01779 0.01362 1.91042 A22 2.07574 -0.00035 -0.01266 0.01744 0.00494 2.08068 A23 1.85054 -0.00228 -0.00377 -0.00504 -0.00912 1.84142 A24 2.00280 -0.00141 0.00709 -0.03810 -0.03101 1.97179 A25 1.91423 0.00088 -0.00775 0.00902 0.00151 1.91574 A26 1.98611 0.00182 0.00789 -0.00797 -0.00068 1.98543 A27 1.92682 0.00022 -0.00284 0.02690 0.02450 1.95132 A28 1.78338 0.00099 -0.00190 0.01916 0.01696 1.80034 A29 1.83683 -0.00032 -0.00054 -0.00009 -0.00068 1.83615 A30 1.93192 -0.00097 -0.01127 0.00502 -0.00646 1.92546 A31 1.99463 -0.00038 0.00618 -0.03543 -0.02957 1.96506 A32 1.91356 0.00188 0.00287 0.03218 0.03533 1.94888 A33 2.00300 -0.00146 0.00340 -0.01695 -0.01410 1.98889 A34 1.78490 0.00136 -0.00167 0.01902 0.01727 1.80217 A35 3.96812 0.00035 -0.01800 0.04051 0.02283 3.99095 A36 3.97254 -0.00038 -0.01659 0.03523 0.01856 3.99110 A37 4.01357 0.00493 0.01702 0.04993 0.06759 4.08116 A38 4.10143 -0.00077 -0.01296 -0.01978 -0.03269 4.06874 D1 0.00531 -0.00006 0.00249 -0.00579 -0.00340 0.00192 D2 3.13682 0.00036 0.00330 0.00460 0.00768 -3.13868 D3 -3.14086 -0.00023 0.00117 -0.00611 -0.00495 3.13738 D4 -0.00935 0.00019 0.00198 0.00427 0.00613 -0.00322 D5 -0.01752 -0.00012 0.00225 -0.00357 -0.00126 -0.01878 D6 3.13482 -0.00027 0.00022 -0.00999 -0.00973 3.12509 D7 3.12870 0.00005 0.00359 -0.00326 0.00029 3.12898 D8 -0.00215 -0.00011 0.00155 -0.00968 -0.00819 -0.01033 D9 0.01448 0.00037 -0.00717 0.02030 0.01296 0.02744 D10 -3.04656 -0.00013 0.00307 -0.03798 -0.03541 -3.08198 D11 -3.11692 -0.00006 -0.00799 0.00975 0.00177 -3.11515 D12 0.10522 -0.00056 0.00226 -0.04853 -0.04660 0.05862 D13 -0.02234 -0.00056 0.00722 -0.02570 -0.01816 -0.04050 D14 3.08338 -0.00043 0.00768 -0.00094 0.00725 3.09063 D15 3.04451 0.00013 -0.00165 0.02890 0.02709 3.07160 D16 -0.13296 0.00026 -0.00119 0.05366 0.05250 -0.08046 D17 3.12828 0.00092 -0.00600 0.02858 0.02291 -3.13200 D18 1.06220 -0.00063 -0.00355 -0.01212 -0.01532 1.04688 D19 -0.94157 -0.00145 0.00245 -0.01738 -0.01461 -0.95618 D20 0.06376 0.00044 0.00374 -0.02722 -0.02341 0.04035 D21 -2.00232 -0.00112 0.00619 -0.06791 -0.06164 -2.06395 D22 2.27709 -0.00194 0.01219 -0.07317 -0.06093 2.21617 D23 0.01007 0.00040 -0.00246 0.01606 0.01338 0.02346 D24 3.13678 0.00050 -0.00178 0.03110 0.02922 -3.11718 D25 -3.09175 0.00021 -0.00294 -0.01167 -0.01485 -3.10660 D26 0.03496 0.00031 -0.00226 0.00337 0.00098 0.03594 D27 0.13154 -0.00109 -0.00203 -0.05222 -0.05412 0.07742 D28 2.33926 -0.00149 0.01056 -0.09320 -0.08244 2.25682 D29 -1.94891 -0.00051 0.00703 -0.08603 -0.07878 -2.02769 D30 -3.04794 -0.00092 -0.00158 -0.02588 -0.02724 -3.07518 D31 -0.84023 -0.00133 0.01101 -0.06686 -0.05556 -0.89578 D32 1.15479 -0.00035 0.00749 -0.05969 -0.05190 1.10289 D33 0.00967 -0.00007 -0.00223 -0.00162 -0.00382 0.00586 D34 3.14063 0.00007 -0.00021 0.00470 0.00456 -3.13800 D35 -3.11719 -0.00016 -0.00290 -0.01645 -0.01949 -3.13668 D36 0.01376 -0.00001 -0.00089 -0.01013 -0.01111 0.00265 D37 -0.07987 0.00109 0.00354 0.03068 0.03418 -0.04570 D38 -2.29766 0.00341 -0.00853 0.08940 0.08110 -2.21656 D39 1.99228 0.00093 -0.00902 0.05279 0.04368 2.03596 D40 -2.04574 -0.00137 -0.01949 0.02827 0.00874 -2.03701 D41 2.01966 0.00095 -0.03156 0.08699 0.05566 2.07531 D42 0.02641 -0.00153 -0.03204 0.05039 0.01824 0.04465 D43 0.01422 -0.00102 -0.00426 -0.00419 -0.00832 0.00590 D44 2.09260 -0.00138 -0.01636 0.01810 0.00212 2.09472 D45 -2.19398 0.00071 -0.01439 0.05328 0.03914 -2.15485 D46 -2.02393 0.00150 -0.00477 0.05311 0.04800 -1.97594 D47 0.05445 0.00114 -0.01687 0.07540 0.05844 0.11288 D48 2.05105 0.00323 -0.01490 0.11059 0.09545 2.14650 Item Value Threshold Converged? Maximum Force 0.012161 0.000450 NO RMS Force 0.002188 0.000300 NO Maximum Displacement 0.105546 0.001800 NO RMS Displacement 0.029202 0.001200 NO Predicted change in Energy=-1.719137D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.744378 0.013288 0.202938 2 6 0 -2.504484 -0.640655 0.261446 3 6 0 -1.336299 0.105040 0.123290 4 6 0 -1.399496 1.509283 -0.040412 5 6 0 -2.633073 2.150685 -0.112943 6 6 0 -3.807892 1.393360 0.006494 7 1 0 -4.660449 -0.565810 0.306439 8 1 0 -2.460995 -1.716786 0.412032 9 1 0 -2.690444 3.226943 -0.261395 10 1 0 -4.774031 1.891963 -0.053238 11 16 0 1.129681 0.902068 -0.080995 12 6 0 -0.082142 2.196411 -0.108833 13 6 0 0.032286 -0.482436 0.094591 14 8 0 1.938778 1.025821 1.110271 15 8 0 1.777918 0.841755 -1.370363 16 1 0 0.007392 2.870613 -0.977842 17 1 0 0.029112 2.888234 0.762412 18 1 0 0.129796 -1.195554 -0.757054 19 1 0 0.241849 -1.110555 0.975379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402997 0.000000 3 C 2.411142 1.392768 0.000000 4 C 2.792077 2.436052 1.415165 0.000000 5 C 2.429660 2.819270 2.433535 1.392254 0.000000 6 C 1.395429 2.429215 2.789656 2.411641 1.402857 7 H 1.088693 2.157733 3.396109 3.880739 3.415476 8 H 2.164243 1.087486 2.160408 3.426224 3.906731 9 H 3.413791 3.907206 3.424613 2.160032 1.087962 10 H 2.157599 3.415263 3.878435 3.396189 2.157360 11 S 4.962559 3.962879 2.599623 2.601363 3.964641 12 C 4.274951 3.748838 2.449617 1.487362 2.551344 13 C 3.810600 2.547169 1.489623 2.456658 3.752404 14 O 5.843521 4.820811 3.542329 3.563969 4.864503 15 O 5.801499 4.816566 3.531586 3.508607 4.769827 16 H 4.861515 4.491587 3.265944 2.170558 2.870261 17 H 4.776773 4.373000 3.165280 2.141717 2.897836 18 H 4.170384 2.878313 2.148484 3.188801 4.386985 19 H 4.213038 2.876256 2.166628 3.254135 4.481663 6 7 8 9 10 6 C 0.000000 7 H 2.157583 0.000000 8 H 3.413444 2.484652 0.000000 9 H 2.163905 4.311419 4.994658 0.000000 10 H 1.088852 2.486547 4.311576 2.483312 0.000000 11 S 4.962725 5.985848 4.471512 4.475594 5.986190 12 C 3.813057 5.363134 4.609051 2.808649 4.702085 13 C 4.274732 4.698254 2.800149 4.615136 5.362863 14 O 5.863243 6.835878 5.231389 5.306232 6.867733 15 O 5.779384 6.800403 5.262267 5.185093 6.765042 16 H 4.208038 5.936928 5.391559 2.813998 4.967359 17 H 4.186724 5.842116 5.246867 2.925558 4.972728 18 H 4.773977 4.947124 2.889748 5.268578 5.837434 19 H 4.858881 4.977625 2.826701 5.379762 5.935673 11 12 13 14 15 11 S 0.000000 12 C 1.773306 0.000000 13 C 1.775375 2.688996 0.000000 14 O 1.445361 2.634504 2.634608 0.000000 15 O 1.444409 2.624190 2.635680 2.492650 0.000000 16 H 2.437013 1.103513 3.520464 3.390239 2.721231 17 H 2.422281 1.118063 3.436192 2.690058 3.434404 18 H 2.420091 3.459846 1.115054 3.419624 2.691298 19 H 2.440251 3.495213 1.101924 2.731642 3.416655 16 17 18 19 16 H 0.000000 17 H 1.740479 0.000000 18 H 4.073995 4.358467 0.000000 19 H 4.440691 4.010103 1.738133 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 -3.107863 -0.697502 0.002530 2 6 0 -1.898800 -1.408990 0.021257 3 6 0 -0.696768 -0.705509 0.015207 4 6 0 -0.696386 0.709628 0.023974 5 6 0 -1.899111 1.410106 -0.009996 6 6 0 -3.107517 0.697672 -0.024168 7 1 0 -4.050059 -1.242954 0.003174 8 1 0 -1.904997 -2.496309 0.039301 9 1 0 -1.906852 2.497917 -0.026371 10 1 0 -4.049532 1.242932 -0.054137 11 16 0 1.805659 -0.001648 -0.006793 12 6 0 0.649500 1.339812 0.084840 13 6 0 0.646859 -1.346280 -0.040065 14 8 0 2.572471 -0.060573 1.216970 15 8 0 2.500258 0.066356 -1.271398 16 1 0 0.799922 2.110117 -0.690882 17 1 0 0.755059 1.914622 1.038001 18 1 0 0.748111 -1.954014 -0.969448 19 1 0 0.796484 -2.085827 0.763004 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5309929 0.6781149 0.6020762 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2547283592 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005330 -0.000767 0.000654 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101030104287 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483744 -0.000554666 0.000056671 2 6 -0.001658088 0.000774712 -0.000136591 3 6 -0.000524707 -0.004016026 -0.000056532 4 6 -0.000912714 0.001515431 -0.001158612 5 6 -0.001504975 0.000108969 0.000427946 6 6 0.000241267 0.000557242 0.000024682 7 1 -0.000386881 -0.000059086 0.000074825 8 1 0.000194045 -0.000363702 -0.000329041 9 1 0.000211700 0.000209676 0.000223011 10 1 -0.000356515 0.000010151 0.000074689 11 16 0.000190260 0.000309865 0.000230337 12 6 -0.000700582 0.005280063 0.006778263 13 6 -0.000817228 -0.002210876 -0.004941664 14 8 0.001095950 0.000260226 0.000786828 15 8 0.001977219 -0.001025681 -0.001497518 16 1 0.000250323 -0.000296371 -0.002854918 17 1 0.000846791 -0.000747802 -0.001820753 18 1 0.000353816 0.000315753 0.000808786 19 1 0.001016577 -0.000067878 0.003309590 ------------------------------------------------------------------- Cartesian Forces: Max 0.006778263 RMS 0.001715053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003599572 RMS 0.000904879 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -1.79D-03 DEPred=-1.72D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 5.0454D+00 8.8392D-01 Trust test= 1.04D+00 RLast= 2.95D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00861 0.01188 0.01524 0.01842 0.02092 Eigenvalues --- 0.02154 0.02155 0.02156 0.02161 0.02190 Eigenvalues --- 0.02970 0.04773 0.05320 0.06265 0.07093 Eigenvalues --- 0.07318 0.08321 0.09100 0.09422 0.10281 Eigenvalues --- 0.11066 0.15983 0.15999 0.16000 0.16043 Eigenvalues --- 0.18692 0.20521 0.21999 0.22846 0.24011 Eigenvalues --- 0.24424 0.27240 0.28116 0.33608 0.33706 Eigenvalues --- 0.33713 0.33726 0.35048 0.35341 0.36205 Eigenvalues --- 0.37149 0.37228 0.37351 0.39533 0.41868 Eigenvalues --- 0.42333 0.45046 0.46451 0.46959 0.49686 Eigenvalues --- 0.56458 RFO step: Lambda=-7.71336818D-04 EMin= 8.60686995D-03 Quartic linear search produced a step of 0.11673. Iteration 1 RMS(Cart)= 0.02988768 RMS(Int)= 0.00045010 Iteration 2 RMS(Cart)= 0.00051809 RMS(Int)= 0.00008739 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00008739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65128 -0.00001 0.00014 0.00023 0.00038 2.65166 R2 2.63698 0.00061 -0.00018 -0.00029 -0.00046 2.63652 R3 2.05733 0.00036 0.00026 0.00142 0.00168 2.05901 R4 2.63195 0.00098 -0.00072 0.00225 0.00155 2.63350 R5 2.05505 0.00032 0.00045 0.00122 0.00167 2.05672 R6 2.67427 0.00360 0.00136 0.00813 0.00941 2.68368 R7 2.81498 0.00182 -0.00087 0.00396 0.00307 2.81805 R8 2.63098 0.00125 -0.00045 0.00332 0.00286 2.63384 R9 2.81071 0.00285 -0.00104 0.00938 0.00828 2.81899 R10 2.65101 0.00005 0.00016 0.00048 0.00064 2.65165 R11 2.05595 0.00017 0.00038 0.00073 0.00111 2.05706 R12 2.05763 0.00032 0.00026 0.00127 0.00153 2.05916 R13 3.35106 0.00297 -0.00273 0.00911 0.00642 3.35749 R14 3.35497 0.00225 -0.00457 0.00636 0.00187 3.35684 R15 2.73134 0.00128 0.00251 0.00289 0.00540 2.73674 R16 2.72954 0.00227 0.00195 0.00533 0.00727 2.73681 R17 2.08534 0.00209 0.00129 0.00696 0.00825 2.09359 R18 2.11283 -0.00180 -0.00002 -0.00637 -0.00639 2.10645 R19 2.10715 -0.00079 0.00134 -0.00274 -0.00141 2.10574 R20 2.08233 0.00288 0.00225 0.00935 0.01160 2.09394 A1 2.10258 0.00036 0.00010 0.00027 0.00037 2.10294 A2 2.08487 -0.00002 0.00032 0.00193 0.00224 2.08711 A3 2.09572 -0.00034 -0.00042 -0.00217 -0.00260 2.09313 A4 2.08008 0.00042 0.00029 0.00319 0.00348 2.08356 A5 2.09711 -0.00001 0.00034 0.00051 0.00085 2.09796 A6 2.10599 -0.00041 -0.00063 -0.00369 -0.00433 2.10166 A7 2.10052 -0.00079 -0.00046 -0.00322 -0.00376 2.09676 A8 2.16682 0.00140 0.00155 0.00511 0.00662 2.17344 A9 2.01544 -0.00060 -0.00083 -0.00130 -0.00246 2.01298 A10 2.09755 -0.00041 0.00009 -0.00147 -0.00132 2.09623 A11 2.00885 0.00021 0.00058 0.00345 0.00381 2.01266 A12 2.17673 0.00020 -0.00061 -0.00197 -0.00245 2.17428 A13 2.08158 0.00019 0.00003 0.00220 0.00218 2.08376 A14 2.10548 -0.00032 -0.00048 -0.00331 -0.00377 2.10171 A15 2.09612 0.00013 0.00046 0.00110 0.00159 2.09771 A16 2.10339 0.00023 -0.00010 -0.00040 -0.00052 2.10287 A17 2.09553 -0.00028 -0.00033 -0.00194 -0.00227 2.09327 A18 2.08426 0.00006 0.00044 0.00234 0.00279 2.08705 A19 1.71970 0.00029 0.00208 0.00157 0.00367 1.72337 A20 1.91026 -0.00053 0.00209 -0.00630 -0.00424 1.90602 A21 1.91042 -0.00050 0.00159 -0.00647 -0.00490 1.90552 A22 2.08068 -0.00050 0.00058 -0.00609 -0.00552 2.07516 A23 1.84142 -0.00043 -0.00106 -0.00282 -0.00424 1.83719 A24 1.97179 -0.00028 -0.00362 -0.00885 -0.01269 1.95911 A25 1.91574 0.00123 0.00018 0.01775 0.01798 1.93372 A26 1.98543 -0.00046 -0.00008 -0.01779 -0.01813 1.96731 A27 1.95132 -0.00036 0.00286 0.00365 0.00658 1.95790 A28 1.80034 0.00038 0.00198 0.00955 0.01160 1.81194 A29 1.83615 0.00054 -0.00008 0.00192 0.00162 1.83777 A30 1.92546 0.00043 -0.00075 0.01006 0.00925 1.93471 A31 1.96506 -0.00025 -0.00345 -0.00521 -0.00883 1.95623 A32 1.94888 -0.00034 0.00412 0.00522 0.00941 1.95829 A33 1.98889 -0.00094 -0.00165 -0.02014 -0.02198 1.96692 A34 1.80217 0.00055 0.00202 0.00894 0.01103 1.81320 A35 3.99095 -0.00103 0.00266 -0.01239 -0.00976 3.98118 A36 3.99110 -0.00100 0.00217 -0.01256 -0.01042 3.98068 A37 4.08116 -0.00045 0.00789 -0.01429 -0.00640 4.07476 A38 4.06874 0.00030 -0.00382 0.01012 0.00633 4.07507 D1 0.00192 -0.00002 -0.00040 -0.00195 -0.00235 -0.00043 D2 -3.13868 0.00004 0.00090 -0.00379 -0.00295 3.14155 D3 3.13738 0.00004 -0.00058 0.00482 0.00428 -3.14153 D4 -0.00322 0.00010 0.00072 0.00298 0.00368 0.00046 D5 -0.01878 0.00007 -0.00015 0.00942 0.00931 -0.00947 D6 3.12509 0.00010 -0.00114 0.00624 0.00512 3.13021 D7 3.12898 0.00001 0.00003 0.00259 0.00264 3.13163 D8 -0.01033 0.00003 -0.00096 -0.00059 -0.00155 -0.01188 D9 0.02744 -0.00007 0.00151 -0.01129 -0.00985 0.01759 D10 -3.08198 -0.00032 -0.00413 -0.03464 -0.03891 -3.12089 D11 -3.11515 -0.00013 0.00021 -0.00944 -0.00924 -3.12439 D12 0.05862 -0.00038 -0.00544 -0.03279 -0.03830 0.02032 D13 -0.04050 0.00010 -0.00212 0.01733 0.01529 -0.02520 D14 3.09063 -0.00006 0.00085 0.01868 0.01967 3.11030 D15 3.07160 0.00036 0.00316 0.03885 0.04195 3.11355 D16 -0.08046 0.00020 0.00613 0.04019 0.04633 -0.03413 D17 -3.13200 -0.00006 0.00267 -0.00583 -0.00298 -3.13498 D18 1.04688 -0.00021 -0.00179 -0.01857 -0.02028 1.02660 D19 -0.95618 -0.00101 -0.00171 -0.03284 -0.03441 -0.99060 D20 0.04035 -0.00029 -0.00273 -0.02811 -0.03076 0.00959 D21 -2.06395 -0.00044 -0.00719 -0.04084 -0.04805 -2.11201 D22 2.21617 -0.00124 -0.00711 -0.05511 -0.06219 2.15398 D23 0.02346 -0.00001 0.00156 -0.00969 -0.00820 0.01525 D24 -3.11718 -0.00021 0.00341 -0.00923 -0.00585 -3.12303 D25 -3.10660 0.00017 -0.00173 -0.01120 -0.01305 -3.11965 D26 0.03594 -0.00003 0.00011 -0.01075 -0.01070 0.02524 D27 0.07742 -0.00001 -0.00632 -0.03082 -0.03713 0.04029 D28 2.25682 -0.00107 -0.00962 -0.06080 -0.07035 2.18647 D29 -2.02769 0.00001 -0.00920 -0.04303 -0.05224 -2.07994 D30 -3.07518 -0.00018 -0.00318 -0.02940 -0.03252 -3.10770 D31 -0.89578 -0.00125 -0.00648 -0.05938 -0.06574 -0.96152 D32 1.10289 -0.00016 -0.00606 -0.04160 -0.04763 1.05526 D33 0.00586 -0.00008 -0.00045 -0.00352 -0.00395 0.00190 D34 -3.13800 -0.00010 0.00053 -0.00036 0.00022 -3.13778 D35 -3.13668 0.00012 -0.00228 -0.00397 -0.00631 3.14020 D36 0.00265 0.00010 -0.00130 -0.00081 -0.00214 0.00051 D37 -0.04570 -0.00014 0.00399 0.01198 0.01597 -0.02973 D38 -2.21656 0.00081 0.00947 0.03655 0.04592 -2.17064 D39 2.03596 0.00088 0.00510 0.03364 0.03871 2.07468 D40 -2.03701 -0.00058 0.00102 0.01224 0.01331 -2.02369 D41 2.07531 0.00038 0.00650 0.03681 0.04326 2.11858 D42 0.04465 0.00044 0.00213 0.03390 0.03606 0.08071 D43 0.00590 0.00024 -0.00097 0.00796 0.00699 0.01289 D44 2.09472 0.00090 0.00025 0.02406 0.02436 2.11908 D45 -2.15485 0.00075 0.00457 0.02573 0.03022 -2.12463 D46 -1.97594 -0.00081 0.00560 -0.01047 -0.00484 -1.98078 D47 0.11288 -0.00014 0.00682 0.00563 0.01253 0.12542 D48 2.14650 -0.00030 0.01114 0.00730 0.01840 2.16489 Item Value Threshold Converged? Maximum Force 0.003600 0.000450 NO RMS Force 0.000905 0.000300 NO Maximum Displacement 0.116188 0.001800 NO RMS Displacement 0.029888 0.001200 NO Predicted change in Energy=-4.220655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.749792 0.011622 0.190035 2 6 0 -2.510642 -0.645767 0.226330 3 6 0 -1.338466 0.097533 0.101459 4 6 0 -1.401044 1.509290 -0.039383 5 6 0 -2.636269 2.153392 -0.083428 6 6 0 -3.812146 1.396325 0.031106 7 1 0 -4.668346 -0.566276 0.287418 8 1 0 -2.467412 -1.726161 0.350548 9 1 0 -2.690562 3.233360 -0.208572 10 1 0 -4.779588 1.896325 -0.006515 11 16 0 1.130593 0.903500 -0.074981 12 6 0 -0.082067 2.201135 -0.122760 13 6 0 0.034818 -0.483769 0.098889 14 8 0 1.928924 1.041415 1.125430 15 8 0 1.801250 0.822409 -1.356033 16 1 0 0.003407 2.833494 -1.028415 17 1 0 0.040243 2.922555 0.718141 18 1 0 0.152453 -1.219682 -0.729533 19 1 0 0.237776 -1.077031 1.012482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403200 0.000000 3 C 2.414482 1.393586 0.000000 4 C 2.795041 2.438458 1.420145 0.000000 5 C 2.429381 2.819046 2.438244 1.393767 0.000000 6 C 1.395188 2.429437 2.794800 2.414775 1.403195 7 H 1.089583 2.160033 3.400489 3.884589 3.415181 8 H 2.165676 1.088370 2.159265 3.428896 3.907400 9 H 3.414740 3.907574 3.428950 2.159606 1.088549 10 H 2.156668 3.415342 3.884409 3.400799 2.160051 11 S 4.968283 3.968577 2.603260 2.603351 3.968822 12 C 4.282991 3.758282 2.460478 1.491744 2.554950 13 C 3.817983 2.553791 1.491250 2.460306 3.758000 14 O 5.846645 4.833705 3.551798 3.558706 4.851682 15 O 5.819086 4.822014 3.536600 3.529881 4.804437 16 H 4.851194 4.472145 3.250034 2.168913 2.885035 17 H 4.807993 4.413820 3.203418 2.156031 2.897903 18 H 4.193951 2.887062 2.156024 3.215112 4.424031 19 H 4.214532 2.890990 2.166587 3.237469 4.460581 6 7 8 9 10 6 C 0.000000 7 H 2.156520 0.000000 8 H 3.414714 2.488660 0.000000 9 H 2.165663 4.312177 4.995924 0.000000 10 H 1.089660 2.482574 4.312314 2.488478 0.000000 11 S 4.968380 5.993269 4.476810 4.477423 5.993382 12 C 3.819015 5.372221 4.619258 2.806616 4.708835 13 C 4.282345 4.707664 2.805000 4.619446 5.371635 14 O 5.855202 6.841850 5.252399 5.284301 6.856844 15 O 5.810658 6.817995 5.256340 5.225488 6.803082 16 H 4.212657 5.925802 5.366278 2.844205 4.979921 17 H 4.200273 5.876077 5.294716 2.900464 4.980868 18 H 4.810417 4.970033 2.878678 5.308834 5.878544 19 H 4.845870 4.985642 2.859645 5.352159 5.920570 11 12 13 14 15 11 S 0.000000 12 C 1.776706 0.000000 13 C 1.776365 2.696572 0.000000 14 O 1.448219 2.635719 2.639624 0.000000 15 O 1.448259 2.639836 2.634992 2.494379 0.000000 16 H 2.429909 1.107878 3.503717 3.399736 2.717357 17 H 2.427856 1.114684 3.462159 2.696607 3.437143 18 H 2.427571 3.482120 1.114310 3.421885 2.698364 19 H 2.429445 3.483884 1.108063 2.713034 3.414995 16 17 18 19 16 H 0.000000 17 H 1.749212 0.000000 18 H 4.066912 4.389359 0.000000 19 H 4.417283 4.015264 1.749927 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 -3.112641 -0.697696 0.003139 2 6 0 -1.903402 -1.409476 0.012283 3 6 0 -0.698190 -0.709839 0.004852 4 6 0 -0.698149 0.710297 0.009780 5 6 0 -1.903712 1.409495 -0.008319 6 6 0 -3.112786 0.697402 -0.012721 7 1 0 -4.056880 -1.241359 0.008972 8 1 0 -1.908711 -2.497762 0.024691 9 1 0 -1.909432 2.497943 -0.022063 10 1 0 -4.057059 1.240901 -0.030467 11 16 0 1.806400 0.000030 -0.003850 12 6 0 0.649981 1.348053 0.043155 13 6 0 0.649530 -1.347950 -0.012218 14 8 0 2.563585 -0.021403 1.230472 15 8 0 2.521301 0.021263 -1.263183 16 1 0 0.795269 2.065614 -0.788344 17 1 0 0.769449 1.973252 0.958237 18 1 0 0.768578 -1.999439 -0.908364 19 1 0 0.793513 -2.040225 0.840910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5258734 0.6757642 0.6000640 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9091112263 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008652 0.000768 -0.000055 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101523714936 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000546548 -0.000532328 0.000302239 2 6 0.000102411 0.000637742 -0.000371303 3 6 -0.000301227 0.000436826 0.000811495 4 6 -0.000237584 -0.000143981 -0.000452952 5 6 0.000390726 -0.000582332 0.000006946 6 6 0.000508748 0.000583114 -0.000356970 7 1 0.000159218 -0.000115002 -0.000092455 8 1 -0.000042277 0.000019818 -0.000224530 9 1 0.000009333 -0.000101441 0.000331231 10 1 0.000190526 0.000107379 0.000154373 11 16 0.002612810 0.000170990 -0.000308043 12 6 -0.001575828 0.001385782 0.002240361 13 6 -0.001475334 -0.001721612 -0.002059931 14 8 -0.000697104 -0.000230771 -0.001205817 15 8 -0.000498844 0.000242649 0.001439173 16 1 -0.000230993 -0.000249610 -0.000733176 17 1 0.000261958 -0.000941113 -0.001363253 18 1 0.000327473 0.000898677 0.001210352 19 1 -0.000050561 0.000135213 0.000672261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002612810 RMS 0.000841978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001608759 RMS 0.000416544 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -4.94D-04 DEPred=-4.22D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 5.0454D+00 6.4332D-01 Trust test= 1.17D+00 RLast= 2.14D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00632 0.01169 0.01503 0.01875 0.02089 Eigenvalues --- 0.02145 0.02155 0.02157 0.02160 0.02190 Eigenvalues --- 0.02934 0.04795 0.05398 0.06371 0.06931 Eigenvalues --- 0.07275 0.08271 0.09123 0.09397 0.10164 Eigenvalues --- 0.11118 0.15989 0.15998 0.16000 0.16127 Eigenvalues --- 0.19138 0.20829 0.22001 0.22874 0.24085 Eigenvalues --- 0.24493 0.27639 0.28562 0.33624 0.33710 Eigenvalues --- 0.33715 0.33726 0.34830 0.35324 0.36014 Eigenvalues --- 0.37116 0.37243 0.37496 0.39786 0.42045 Eigenvalues --- 0.42475 0.45010 0.46463 0.46983 0.50721 Eigenvalues --- 0.60898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-4.27949438D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27874 -0.27874 Iteration 1 RMS(Cart)= 0.02201728 RMS(Int)= 0.00023999 Iteration 2 RMS(Cart)= 0.00027502 RMS(Int)= 0.00005090 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65166 -0.00081 0.00011 -0.00221 -0.00209 2.64958 R2 2.63652 0.00029 -0.00013 0.00097 0.00087 2.63739 R3 2.05901 -0.00008 0.00047 -0.00031 0.00016 2.05918 R4 2.63350 -0.00085 0.00043 -0.00204 -0.00162 2.63188 R5 2.05672 -0.00005 0.00047 -0.00031 0.00016 2.05688 R6 2.68368 -0.00053 0.00262 -0.00304 -0.00050 2.68319 R7 2.81805 -0.00036 0.00086 -0.00343 -0.00258 2.81547 R8 2.63384 -0.00110 0.00080 -0.00279 -0.00201 2.63183 R9 2.81899 -0.00083 0.00231 -0.00564 -0.00337 2.81562 R10 2.65165 -0.00081 0.00018 -0.00230 -0.00211 2.64954 R11 2.05706 -0.00014 0.00031 -0.00056 -0.00025 2.05681 R12 2.05916 -0.00013 0.00043 -0.00044 -0.00002 2.05914 R13 3.35749 0.00071 0.00179 0.00284 0.00466 3.36214 R14 3.35684 0.00085 0.00052 0.00449 0.00506 3.36190 R15 2.73674 -0.00141 0.00151 -0.00381 -0.00230 2.73444 R16 2.73681 -0.00152 0.00203 -0.00531 -0.00328 2.73353 R17 2.09359 0.00044 0.00230 0.00187 0.00417 2.09776 R18 2.10645 -0.00161 -0.00178 -0.00613 -0.00791 2.09853 R19 2.10574 -0.00146 -0.00039 -0.00569 -0.00608 2.09966 R20 2.09394 0.00047 0.00323 0.00163 0.00487 2.09880 A1 2.10294 -0.00012 0.00010 -0.00030 -0.00021 2.10273 A2 2.08711 -0.00012 0.00063 -0.00118 -0.00055 2.08657 A3 2.09313 0.00024 -0.00072 0.00148 0.00076 2.09389 A4 2.08356 -0.00002 0.00097 -0.00036 0.00057 2.08413 A5 2.09796 -0.00003 0.00024 0.00011 0.00037 2.09833 A6 2.10166 0.00004 -0.00121 0.00025 -0.00094 2.10073 A7 2.09676 0.00006 -0.00105 0.00053 -0.00056 2.09620 A8 2.17344 -0.00027 0.00185 -0.00223 -0.00030 2.17315 A9 2.01298 0.00022 -0.00069 0.00169 0.00086 2.01384 A10 2.09623 0.00018 -0.00037 0.00097 0.00060 2.09683 A11 2.01266 0.00027 0.00106 0.00199 0.00290 2.01556 A12 2.17428 -0.00044 -0.00068 -0.00294 -0.00349 2.17079 A13 2.08376 -0.00001 0.00061 -0.00039 0.00016 2.08392 A14 2.10171 0.00001 -0.00105 0.00014 -0.00089 2.10083 A15 2.09771 0.00000 0.00044 0.00027 0.00073 2.09844 A16 2.10287 -0.00008 -0.00015 -0.00016 -0.00032 2.10255 A17 2.09327 0.00021 -0.00063 0.00139 0.00077 2.09403 A18 2.08705 -0.00013 0.00078 -0.00124 -0.00045 2.08659 A19 1.72337 -0.00046 0.00102 -0.00175 -0.00072 1.72265 A20 1.90602 0.00023 -0.00118 0.00316 0.00198 1.90801 A21 1.90552 0.00034 -0.00137 0.00388 0.00252 1.90804 A22 2.07516 -0.00045 -0.00154 0.00268 0.00115 2.07631 A23 1.83719 0.00008 -0.00118 0.00001 -0.00141 1.83578 A24 1.95911 -0.00029 -0.00354 -0.00801 -0.01166 1.94744 A25 1.93372 0.00033 0.00501 0.00702 0.01209 1.94581 A26 1.96731 0.00000 -0.00505 -0.00383 -0.00899 1.95831 A27 1.95790 -0.00028 0.00183 0.00075 0.00261 1.96051 A28 1.81194 0.00016 0.00323 0.00412 0.00742 1.81935 A29 1.83777 -0.00010 0.00045 -0.00124 -0.00095 1.83682 A30 1.93471 0.00045 0.00258 0.00893 0.01150 1.94622 A31 1.95623 -0.00018 -0.00246 -0.00635 -0.00892 1.94731 A32 1.95829 -0.00025 0.00262 0.00068 0.00332 1.96161 A33 1.96692 0.00001 -0.00613 -0.00512 -0.01135 1.95557 A34 1.81320 0.00008 0.00307 0.00330 0.00643 1.81963 A35 3.98118 -0.00023 -0.00272 0.00584 0.00313 3.98431 A36 3.98068 -0.00011 -0.00290 0.00656 0.00367 3.98434 A37 4.07476 -0.00009 -0.00178 0.00605 0.00426 4.07902 A38 4.07507 -0.00017 0.00176 -0.00471 -0.00295 4.07212 D1 -0.00043 0.00004 -0.00066 0.00254 0.00189 0.00146 D2 3.14155 0.00006 -0.00082 0.00091 0.00007 -3.14157 D3 -3.14153 0.00002 0.00119 0.00136 0.00257 -3.13896 D4 0.00046 0.00003 0.00102 -0.00027 0.00075 0.00121 D5 -0.00947 0.00006 0.00260 0.00448 0.00710 -0.00237 D6 3.13021 0.00012 0.00143 0.00561 0.00704 3.13726 D7 3.13163 0.00009 0.00074 0.00567 0.00641 3.13804 D8 -0.01188 0.00014 -0.00043 0.00679 0.00636 -0.00552 D9 0.01759 -0.00019 -0.00275 -0.01226 -0.01502 0.00257 D10 -3.12089 -0.00009 -0.01085 -0.00859 -0.01947 -3.14035 D11 -3.12439 -0.00020 -0.00258 -0.01062 -0.01320 -3.13759 D12 0.02032 -0.00010 -0.01068 -0.00695 -0.01764 0.00267 D13 -0.02520 0.00023 0.00426 0.01516 0.01945 -0.00575 D14 3.11030 0.00019 0.00548 0.02007 0.02562 3.13592 D15 3.11355 0.00014 0.01169 0.01181 0.02350 3.13705 D16 -0.03413 0.00009 0.01291 0.01671 0.02967 -0.00447 D17 -3.13498 -0.00015 -0.00083 -0.01060 -0.01136 3.13684 D18 1.02660 -0.00003 -0.00565 -0.01561 -0.02126 1.00535 D19 -0.99060 -0.00031 -0.00959 -0.02144 -0.03098 -1.02157 D20 0.00959 -0.00005 -0.00857 -0.00709 -0.01561 -0.00602 D21 -2.11201 0.00007 -0.01339 -0.01209 -0.02551 -2.13752 D22 2.15398 -0.00021 -0.01733 -0.01793 -0.03523 2.11875 D23 0.01525 -0.00012 -0.00229 -0.00811 -0.01042 0.00483 D24 -3.12303 -0.00024 -0.00163 -0.01178 -0.01342 -3.13645 D25 -3.11965 -0.00008 -0.00364 -0.01352 -0.01719 -3.13685 D26 0.02524 -0.00019 -0.00298 -0.01719 -0.02019 0.00505 D27 0.04029 -0.00009 -0.01035 -0.01741 -0.02776 0.01253 D28 2.18647 -0.00021 -0.01961 -0.02684 -0.04641 2.14005 D29 -2.07994 0.00002 -0.01456 -0.02220 -0.03679 -2.11673 D30 -3.10770 -0.00014 -0.00906 -0.01223 -0.02128 -3.12898 D31 -0.96152 -0.00026 -0.01832 -0.02167 -0.03994 -1.00146 D32 1.05526 -0.00003 -0.01328 -0.01703 -0.03031 1.02495 D33 0.00190 -0.00002 -0.00110 -0.00161 -0.00272 -0.00081 D34 -3.13778 -0.00008 0.00006 -0.00274 -0.00266 -3.14045 D35 3.14020 0.00009 -0.00176 0.00205 0.00027 3.14047 D36 0.00051 0.00004 -0.00060 0.00093 0.00033 0.00084 D37 -0.02973 0.00006 0.00445 0.01135 0.01578 -0.01395 D38 -2.17064 0.00036 0.01280 0.02351 0.03624 -2.13440 D39 2.07468 0.00035 0.01079 0.02031 0.03107 2.10575 D40 -2.02369 0.00001 0.00371 0.01205 0.01577 -2.00792 D41 2.11858 0.00031 0.01206 0.02421 0.03624 2.15482 D42 0.08071 0.00030 0.01005 0.02101 0.03107 0.11178 D43 0.01289 -0.00001 0.00195 -0.00308 -0.00113 0.01176 D44 2.11908 0.00033 0.00679 0.00738 0.01418 2.13326 D45 -2.12463 0.00027 0.00842 0.00862 0.01700 -2.10763 D46 -1.98078 -0.00012 -0.00135 0.00527 0.00392 -1.97685 D47 0.12542 0.00022 0.00349 0.01572 0.01923 0.14465 D48 2.16489 0.00016 0.00513 0.01696 0.02205 2.18694 Item Value Threshold Converged? Maximum Force 0.001609 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.083566 0.001800 NO RMS Displacement 0.022009 0.001200 NO Predicted change in Energy=-1.068896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.749046 0.010751 0.179155 2 6 0 -2.511517 -0.647906 0.202896 3 6 0 -1.338829 0.095601 0.094746 4 6 0 -1.400622 1.508184 -0.035069 5 6 0 -2.633889 2.154693 -0.061633 6 6 0 -3.809756 1.398772 0.046721 7 1 0 -4.667903 -0.568491 0.266089 8 1 0 -2.468951 -1.730599 0.306327 9 1 0 -2.685737 3.236871 -0.165809 10 1 0 -4.776044 1.901926 0.025147 11 16 0 1.130653 0.903713 -0.069621 12 6 0 -0.085290 2.200858 -0.135515 13 6 0 0.033054 -0.485415 0.105288 14 8 0 1.920344 1.048464 1.134227 15 8 0 1.807232 0.821454 -1.345515 16 1 0 -0.009442 2.800019 -1.066933 17 1 0 0.046222 2.944192 0.678956 18 1 0 0.164820 -1.233679 -0.705433 19 1 0 0.227829 -1.055738 1.038193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402095 0.000000 3 C 2.413186 1.392729 0.000000 4 C 2.793437 2.437096 1.419881 0.000000 5 C 2.428588 2.817714 2.437518 1.392704 0.000000 6 C 1.395646 2.428725 2.793929 2.413003 1.402077 7 H 1.089669 2.158773 3.398986 3.883092 3.414725 8 H 2.164975 1.088455 2.157996 3.427477 3.906161 9 H 3.414304 3.906122 3.427773 2.158002 1.088417 10 H 2.157541 3.414867 3.883567 3.398842 2.158761 11 S 4.966964 3.968273 2.603537 2.602679 3.966963 12 C 4.280034 3.757201 2.460994 1.489962 2.550088 13 C 3.815222 2.551622 1.489884 2.459587 3.756410 14 O 5.842173 4.835953 3.551152 3.550692 4.836823 15 O 5.818426 4.817487 3.535381 3.532591 4.811386 16 H 4.828808 4.445338 3.229651 2.160778 2.883539 17 H 4.822752 4.435294 3.220891 2.159933 2.890463 18 H 4.201124 2.886342 2.160609 3.227663 4.441656 19 H 4.206053 2.892761 2.161040 3.221404 4.439135 6 7 8 9 10 6 C 0.000000 7 H 2.157467 0.000000 8 H 3.414399 2.487469 0.000000 9 H 2.164993 4.312343 4.994564 0.000000 10 H 1.089652 2.484493 4.312421 2.487554 0.000000 11 S 4.966514 5.991940 4.476392 4.474117 5.991200 12 C 3.814210 5.369444 4.618812 2.799387 4.703014 13 C 4.280279 4.704440 2.801952 4.617438 5.369659 14 O 5.842896 6.839094 5.260658 5.262623 6.841057 15 O 5.815683 6.815907 5.246646 5.235716 6.810701 16 H 4.200727 5.901277 5.334935 2.857520 4.971891 17 H 4.201977 5.893418 5.321525 2.874525 4.976749 18 H 4.826260 4.974087 2.864845 5.329417 5.897279 19 H 4.828015 4.980135 2.874663 5.325879 5.900236 11 12 13 14 15 11 S 0.000000 12 C 1.779170 0.000000 13 C 1.779042 2.699640 0.000000 14 O 1.447002 2.638716 2.640712 0.000000 15 O 1.446523 2.636000 2.638265 2.492679 0.000000 16 H 2.427020 1.110084 3.488550 3.411323 2.700487 17 H 2.428974 1.110497 3.477280 2.704328 3.421353 18 H 2.430130 3.490473 1.111094 3.416781 2.707543 19 H 2.425241 3.475781 1.110639 2.702128 3.420589 16 17 18 19 16 H 0.000000 17 H 1.752716 0.000000 18 H 4.053611 4.402863 0.000000 19 H 4.399400 4.020134 1.753815 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 -3.111448 -0.696672 -0.000904 2 6 0 -1.903617 -1.408718 0.001359 3 6 0 -0.698308 -0.710921 0.003074 4 6 0 -0.697437 0.708957 0.005680 5 6 0 -1.901404 1.408994 -0.000400 6 6 0 -3.110403 0.698971 -0.003194 7 1 0 -4.055812 -1.240321 0.000250 8 1 0 -1.909220 -2.497158 0.003114 9 1 0 -1.905063 2.497401 -0.003254 10 1 0 -4.053845 1.244154 -0.009036 11 16 0 1.806547 -0.000932 -0.002023 12 6 0 0.647936 1.349170 0.014976 13 6 0 0.647338 -1.350447 0.004013 14 8 0 2.556202 -0.004088 1.235645 15 8 0 2.526153 0.006300 -1.256831 16 1 0 0.782781 2.028618 -0.852466 17 1 0 0.779360 2.006792 0.900111 18 1 0 0.778448 -2.024957 -0.869128 19 1 0 0.783825 -2.013310 0.884640 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5263443 0.6764569 0.6005258 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9969835370 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003657 0.000302 0.000090 Ang= 0.42 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) = -0.101631726315 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000432622 0.000003394 0.000115707 2 6 0.000080426 -0.000393483 0.000099770 3 6 -0.000064416 0.000908309 0.000117326 4 6 -0.000131453 -0.000556240 -0.000017588 5 6 -0.000114833 0.000295787 0.000025480 6 6 -0.000438308 -0.000056696 -0.000180283 7 1 0.000101648 0.000019066 -0.000095592 8 1 -0.000093921 -0.000042757 -0.000073499 9 1 -0.000096073 0.000051291 0.000076907 10 1 0.000098215 -0.000017674 0.000096347 11 16 0.000514832 0.000564732 -0.000273281 12 6 0.000055268 0.000027482 0.000086156 13 6 0.000431424 -0.000562218 0.000278574 14 8 -0.000272128 -0.000307843 -0.000416400 15 8 0.000303340 -0.000186832 0.000204517 16 1 0.000035778 0.000100651 0.000146315 17 1 0.000098743 -0.000101819 -0.000309413 18 1 0.000096752 0.000409570 0.000490717 19 1 -0.000172671 -0.000154722 -0.000371761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908309 RMS 0.000279819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622407 RMS 0.000183946 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -1.08D-04 DEPred=-1.07D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 5.0454D+00 4.5737D-01 Trust test= 1.01D+00 RLast= 1.52D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00591 0.01175 0.01490 0.01873 0.02085 Eigenvalues --- 0.02125 0.02155 0.02157 0.02161 0.02194 Eigenvalues --- 0.03058 0.04827 0.05457 0.06347 0.07107 Eigenvalues --- 0.07304 0.08215 0.09135 0.09383 0.10039 Eigenvalues --- 0.11083 0.15998 0.16000 0.16015 0.16122 Eigenvalues --- 0.19098 0.20822 0.22001 0.22871 0.24147 Eigenvalues --- 0.24665 0.27554 0.28530 0.33621 0.33714 Eigenvalues --- 0.33726 0.33732 0.34537 0.35368 0.35882 Eigenvalues --- 0.36856 0.37243 0.37310 0.39795 0.42179 Eigenvalues --- 0.42537 0.45259 0.46463 0.47085 0.51453 Eigenvalues --- 0.60966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-7.26199855D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97260 0.06866 -0.04126 Iteration 1 RMS(Cart)= 0.00351073 RMS(Int)= 0.00000780 Iteration 2 RMS(Cart)= 0.00000630 RMS(Int)= 0.00000627 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64958 0.00033 0.00007 0.00045 0.00053 2.65010 R2 2.63739 0.00008 -0.00004 0.00032 0.00028 2.63767 R3 2.05918 -0.00010 0.00007 -0.00032 -0.00025 2.05892 R4 2.63188 0.00047 0.00011 0.00080 0.00091 2.63278 R5 2.05688 0.00003 0.00006 0.00003 0.00010 2.05698 R6 2.68319 -0.00032 0.00040 -0.00102 -0.00063 2.68256 R7 2.81547 0.00053 0.00020 0.00094 0.00114 2.81661 R8 2.63183 0.00058 0.00017 0.00096 0.00113 2.63296 R9 2.81562 0.00056 0.00043 0.00091 0.00134 2.81696 R10 2.64954 0.00037 0.00008 0.00052 0.00060 2.65015 R11 2.05681 0.00005 0.00005 0.00008 0.00013 2.05694 R12 2.05914 -0.00010 0.00006 -0.00030 -0.00024 2.05890 R13 3.36214 0.00029 0.00014 0.00081 0.00096 3.36310 R14 3.36190 0.00017 -0.00006 0.00121 0.00116 3.36306 R15 2.73444 -0.00053 0.00029 -0.00108 -0.00079 2.73364 R16 2.73353 -0.00003 0.00039 -0.00026 0.00013 2.73367 R17 2.09776 -0.00007 0.00023 -0.00032 -0.00009 2.09767 R18 2.09853 -0.00028 -0.00005 -0.00116 -0.00120 2.09733 R19 2.09966 -0.00062 0.00011 -0.00211 -0.00200 2.09766 R20 2.09880 -0.00026 0.00035 -0.00095 -0.00060 2.09820 A1 2.10273 -0.00004 0.00002 -0.00015 -0.00013 2.10260 A2 2.08657 -0.00001 0.00011 -0.00017 -0.00006 2.08650 A3 2.09389 0.00006 -0.00013 0.00033 0.00020 2.09409 A4 2.08413 0.00003 0.00013 -0.00001 0.00011 2.08424 A5 2.09833 -0.00011 0.00002 -0.00050 -0.00048 2.09786 A6 2.10073 0.00008 -0.00015 0.00051 0.00036 2.10109 A7 2.09620 0.00006 -0.00014 0.00028 0.00013 2.09633 A8 2.17315 -0.00017 0.00028 -0.00082 -0.00053 2.17262 A9 2.01384 0.00011 -0.00012 0.00054 0.00039 2.01423 A10 2.09683 -0.00004 -0.00007 -0.00008 -0.00015 2.09668 A11 2.01556 -0.00021 0.00008 -0.00067 -0.00061 2.01496 A12 2.17079 0.00025 -0.00001 0.00074 0.00075 2.17155 A13 2.08392 0.00003 0.00009 0.00006 0.00014 2.08406 A14 2.10083 0.00008 -0.00013 0.00052 0.00039 2.10122 A15 2.09844 -0.00011 0.00005 -0.00058 -0.00053 2.09791 A16 2.10255 -0.00004 -0.00001 -0.00007 -0.00009 2.10247 A17 2.09403 0.00004 -0.00011 0.00022 0.00011 2.09414 A18 2.08659 0.00000 0.00013 -0.00015 -0.00002 2.08658 A19 1.72265 -0.00021 0.00017 -0.00096 -0.00079 1.72186 A20 1.90801 0.00014 -0.00023 0.00061 0.00038 1.90839 A21 1.90804 0.00022 -0.00027 0.00102 0.00075 1.90879 A22 2.07631 -0.00026 -0.00026 -0.00102 -0.00128 2.07503 A23 1.83578 0.00022 -0.00014 0.00093 0.00077 1.83655 A24 1.94744 0.00000 -0.00020 0.00043 0.00021 1.94766 A25 1.94581 0.00001 0.00041 0.00037 0.00079 1.94660 A26 1.95831 -0.00004 -0.00050 0.00072 0.00021 1.95852 A27 1.96051 -0.00012 0.00020 -0.00119 -0.00099 1.95952 A28 1.81935 -0.00008 0.00028 -0.00127 -0.00099 1.81837 A29 1.83682 0.00009 0.00009 0.00017 0.00024 1.83706 A30 1.94622 0.00012 0.00007 0.00111 0.00118 1.94739 A31 1.94731 -0.00012 -0.00012 -0.00049 -0.00062 1.94669 A32 1.96161 -0.00021 0.00030 -0.00194 -0.00164 1.95998 A33 1.95557 0.00023 -0.00060 0.00265 0.00204 1.95761 A34 1.81963 -0.00012 0.00028 -0.00146 -0.00118 1.81845 A35 3.98431 -0.00011 -0.00049 -0.00041 -0.00089 3.98342 A36 3.98434 -0.00004 -0.00053 0.00000 -0.00053 3.98382 A37 4.07902 -0.00027 -0.00038 -0.00364 -0.00402 4.07500 A38 4.07212 0.00019 0.00034 0.00330 0.00364 4.07576 D1 0.00146 -0.00002 -0.00015 -0.00104 -0.00119 0.00027 D2 -3.14157 0.00001 -0.00012 0.00099 0.00087 -3.14070 D3 -3.13896 -0.00004 0.00011 -0.00208 -0.00197 -3.14093 D4 0.00121 0.00000 0.00013 -0.00005 0.00008 0.00129 D5 -0.00237 0.00003 0.00019 0.00119 0.00138 -0.00099 D6 3.13726 0.00006 0.00002 0.00287 0.00289 3.14015 D7 3.13804 0.00004 -0.00007 0.00223 0.00216 3.14020 D8 -0.00552 0.00008 -0.00024 0.00391 0.00367 -0.00185 D9 0.00257 -0.00004 0.00001 -0.00165 -0.00164 0.00092 D10 -3.14035 -0.00002 -0.00107 -0.00127 -0.00234 3.14049 D11 -3.13759 -0.00008 -0.00002 -0.00368 -0.00371 -3.14130 D12 0.00267 -0.00006 -0.00110 -0.00331 -0.00441 -0.00173 D13 -0.00575 0.00010 0.00010 0.00425 0.00435 -0.00140 D14 3.13592 0.00010 0.00011 0.00382 0.00394 3.13985 D15 3.13705 0.00008 0.00109 0.00391 0.00499 -3.14115 D16 -0.00447 0.00008 0.00110 0.00348 0.00458 0.00011 D17 3.13684 -0.00012 0.00019 -0.00261 -0.00241 3.13443 D18 1.00535 0.00000 -0.00025 -0.00100 -0.00125 1.00410 D19 -1.02157 0.00015 -0.00057 0.00044 -0.00013 -1.02170 D20 -0.00602 -0.00011 -0.00084 -0.00225 -0.00309 -0.00911 D21 -2.13752 0.00002 -0.00128 -0.00063 -0.00192 -2.13943 D22 2.11875 0.00017 -0.00160 0.00080 -0.00080 2.11795 D23 0.00483 -0.00009 -0.00005 -0.00409 -0.00415 0.00068 D24 -3.13645 -0.00008 0.00013 -0.00348 -0.00335 -3.13981 D25 -3.13685 -0.00009 -0.00007 -0.00362 -0.00370 -3.14054 D26 0.00505 -0.00007 0.00011 -0.00301 -0.00290 0.00215 D27 0.01253 -0.00001 -0.00077 -0.00282 -0.00359 0.00894 D28 2.14005 0.00008 -0.00163 -0.00110 -0.00272 2.13733 D29 -2.11673 -0.00001 -0.00115 -0.00217 -0.00332 -2.12005 D30 -3.12898 -0.00001 -0.00076 -0.00327 -0.00402 -3.13300 D31 -1.00146 0.00008 -0.00162 -0.00155 -0.00316 -1.00461 D32 1.02495 -0.00001 -0.00113 -0.00262 -0.00375 1.02119 D33 -0.00081 0.00003 -0.00009 0.00141 0.00132 0.00051 D34 -3.14045 -0.00001 0.00008 -0.00027 -0.00019 -3.14063 D35 3.14047 0.00001 -0.00027 0.00080 0.00053 3.14100 D36 0.00084 -0.00002 -0.00010 -0.00088 -0.00098 -0.00014 D37 -0.01395 -0.00005 0.00023 0.00125 0.00148 -0.01248 D38 -2.13440 -0.00017 0.00090 -0.00030 0.00060 -2.13380 D39 2.10575 0.00004 0.00075 0.00163 0.00237 2.10812 D40 -2.00792 0.00014 0.00012 0.00413 0.00425 -2.00366 D41 2.15482 0.00002 0.00079 0.00259 0.00338 2.15820 D42 0.11178 0.00023 0.00064 0.00451 0.00515 0.11693 D43 0.01176 0.00009 0.00032 0.00045 0.00077 0.01254 D44 2.13326 0.00017 0.00062 0.00082 0.00143 2.13470 D45 -2.10763 0.00004 0.00078 -0.00056 0.00022 -2.10742 D46 -1.97685 -0.00016 -0.00031 -0.00250 -0.00281 -1.97966 D47 0.14465 -0.00008 -0.00001 -0.00214 -0.00215 0.14250 D48 2.18694 -0.00021 0.00015 -0.00352 -0.00337 2.18357 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.013546 0.001800 NO RMS Displacement 0.003510 0.001200 NO Predicted change in Energy=-9.664553D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.749934 0.010305 0.177684 2 6 0 -2.511852 -0.647930 0.200790 3 6 0 -1.338990 0.096443 0.094306 4 6 0 -1.401114 1.508712 -0.035150 5 6 0 -2.635056 2.155363 -0.057878 6 6 0 -3.811035 1.398808 0.048968 7 1 0 -4.668456 -0.569687 0.261431 8 1 0 -2.469382 -1.731025 0.300513 9 1 0 -2.687670 3.237899 -0.158641 10 1 0 -4.777242 1.901967 0.030555 11 16 0 1.131885 0.904125 -0.070305 12 6 0 -0.085005 2.200933 -0.138972 13 6 0 0.033441 -0.484772 0.107351 14 8 0 1.919003 1.049000 1.134708 15 8 0 1.812810 0.817355 -1.343666 16 1 0 -0.009919 2.797957 -1.071767 17 1 0 0.048341 2.946297 0.672471 18 1 0 0.167297 -1.233705 -0.700958 19 1 0 0.226008 -1.054375 1.040777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402374 0.000000 3 C 2.413922 1.393210 0.000000 4 C 2.794186 2.437316 1.419550 0.000000 5 C 2.428933 2.817896 2.437642 1.393301 0.000000 6 C 1.395795 2.429004 2.794497 2.413891 1.402397 7 H 1.089535 2.158875 3.399559 3.883713 3.415051 8 H 2.164978 1.088506 2.158690 3.427793 3.906393 9 H 3.414511 3.906375 3.428071 2.158834 1.088488 10 H 2.157636 3.415105 3.884013 3.399589 2.158933 11 S 4.969162 3.969784 2.604741 2.604390 3.969333 12 C 4.281452 3.757797 2.460849 1.490669 2.551748 13 C 3.816278 2.552228 1.490487 2.460130 3.757459 14 O 5.842228 4.835726 3.550257 3.550082 4.835883 15 O 5.823226 4.820280 3.538548 3.538290 4.819443 16 H 4.829062 4.444458 3.228674 2.161516 2.886562 17 H 4.826154 4.437965 3.221899 2.160625 2.891299 18 H 4.202888 2.886887 2.161166 3.228632 4.444381 19 H 4.205542 2.892516 2.160882 3.220956 4.437922 6 7 8 9 10 6 C 0.000000 7 H 2.157611 0.000000 8 H 3.414552 2.487199 0.000000 9 H 2.165019 4.312504 4.994866 0.000000 10 H 1.089525 2.484796 4.312508 2.487333 0.000000 11 S 4.969044 5.993841 4.477794 4.476975 5.993634 12 C 3.816022 5.370725 4.619382 2.801705 4.704808 13 C 4.281505 4.705188 2.802602 4.618818 5.370763 14 O 5.842476 6.839399 5.261401 5.261698 6.840059 15 O 5.822813 6.819606 5.247355 5.245726 6.818626 16 H 4.202635 5.900882 5.333272 2.863162 4.974463 17 H 4.204553 5.897396 5.324906 2.874289 4.978849 18 H 4.829041 4.975099 2.863973 5.332934 5.900509 19 H 4.826956 4.979767 2.875930 5.324635 5.898560 11 12 13 14 15 11 S 0.000000 12 C 1.779676 0.000000 13 C 1.779656 2.699577 0.000000 14 O 1.446582 2.639178 2.638799 0.000000 15 O 1.446594 2.639560 2.639534 2.491440 0.000000 16 H 2.427601 1.110037 3.488340 3.412935 2.705375 17 H 2.428220 1.109860 3.477329 2.704214 3.422068 18 H 2.428676 3.489444 1.110036 3.413046 2.706960 19 H 2.427105 3.476430 1.110321 2.701710 3.421532 16 17 18 19 16 H 0.000000 17 H 1.751504 0.000000 18 H 4.052555 4.401463 0.000000 19 H 4.399883 4.021516 1.751927 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 -3.112433 -0.697720 -0.002344 2 6 0 -1.903808 -1.408965 0.000634 3 6 0 -0.698550 -0.710124 0.003422 4 6 0 -0.698438 0.709426 0.004373 5 6 0 -1.903414 1.408931 0.000829 6 6 0 -3.112292 0.698075 -0.002841 7 1 0 -4.056219 -1.242102 -0.003899 8 1 0 -1.909076 -2.497458 0.000170 9 1 0 -1.908257 2.497408 -0.000134 10 1 0 -4.055924 1.242693 -0.006527 11 16 0 1.807488 0.000100 -0.002275 12 6 0 0.647635 1.349857 0.009736 13 6 0 0.647722 -1.349719 0.008076 14 8 0 2.554229 -0.000994 1.236666 15 8 0 2.531466 0.000882 -1.254669 16 1 0 0.781707 2.026172 -0.860209 17 1 0 0.780680 2.010963 0.891229 18 1 0 0.781209 -2.026383 -0.861687 19 1 0 0.781983 -2.010553 0.890168 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5269578 0.6758287 0.5999894 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9440426330 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000807 0.000189 -0.000086 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101641912553 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012865 0.000013219 0.000028632 2 6 0.000076915 -0.000061567 -0.000072990 3 6 -0.000072800 0.000411197 0.000164152 4 6 -0.000110694 -0.000133231 0.000040305 5 6 0.000076039 -0.000065491 -0.000095387 6 6 0.000021832 -0.000003885 -0.000014560 7 1 0.000063854 0.000009062 -0.000036533 8 1 -0.000037080 0.000029592 0.000018237 9 1 -0.000028305 -0.000029328 0.000051914 10 1 0.000066875 -0.000003752 0.000032898 11 16 0.000077120 -0.000017685 -0.000029625 12 6 -0.000023600 -0.000282287 -0.000187394 13 6 0.000024894 0.000004883 0.000019209 14 8 -0.000034104 0.000000776 -0.000099296 15 8 -0.000059655 0.000033933 0.000201465 16 1 -0.000044834 0.000034654 0.000110128 17 1 0.000042424 0.000057229 -0.000047197 18 1 0.000026776 0.000049786 0.000118196 19 1 -0.000052792 -0.000047107 -0.000202154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411197 RMS 0.000098456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275801 RMS 0.000057334 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.02D-05 DEPred=-9.66D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 5.0454D+00 6.4162D-02 Trust test= 1.05D+00 RLast= 2.14D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00593 0.01176 0.01467 0.01811 0.02071 Eigenvalues --- 0.02113 0.02153 0.02157 0.02167 0.02213 Eigenvalues --- 0.02989 0.04992 0.05415 0.06682 0.06864 Eigenvalues --- 0.07266 0.08198 0.09157 0.09406 0.09780 Eigenvalues --- 0.11040 0.15942 0.15999 0.16001 0.16084 Eigenvalues --- 0.19027 0.20803 0.22000 0.22905 0.23904 Eigenvalues --- 0.24366 0.27554 0.28492 0.33498 0.33686 Eigenvalues --- 0.33717 0.33727 0.34608 0.35053 0.35794 Eigenvalues --- 0.36899 0.37195 0.37249 0.39785 0.42030 Eigenvalues --- 0.42457 0.44977 0.46459 0.47091 0.54037 Eigenvalues --- 0.62571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-7.90346730D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17707 -0.13299 -0.09079 0.04672 Iteration 1 RMS(Cart)= 0.00119534 RMS(Int)= 0.00000609 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65010 -0.00007 -0.00002 -0.00006 -0.00008 2.65002 R2 2.63767 -0.00005 0.00011 -0.00019 -0.00008 2.63759 R3 2.05892 -0.00006 -0.00012 -0.00012 -0.00023 2.05869 R4 2.63278 -0.00006 0.00002 -0.00001 0.00000 2.63279 R5 2.05698 -0.00003 -0.00005 -0.00004 -0.00009 2.05689 R6 2.68256 -0.00028 -0.00057 -0.00022 -0.00079 2.68177 R7 2.81661 0.00001 -0.00006 0.00022 0.00016 2.81678 R8 2.63296 -0.00013 -0.00002 -0.00013 -0.00015 2.63281 R9 2.81696 -0.00007 -0.00030 0.00021 -0.00008 2.81687 R10 2.65015 -0.00008 -0.00002 -0.00009 -0.00011 2.65004 R11 2.05694 -0.00003 -0.00004 -0.00006 -0.00010 2.05685 R12 2.05890 -0.00006 -0.00011 -0.00012 -0.00023 2.05867 R13 3.36310 -0.00006 0.00007 -0.00002 0.00005 3.36315 R14 3.36306 -0.00007 0.00034 -0.00017 0.00016 3.36323 R15 2.73364 -0.00010 -0.00049 0.00026 -0.00024 2.73341 R16 2.73367 -0.00021 -0.00046 -0.00001 -0.00047 2.73320 R17 2.09767 -0.00008 -0.00022 -0.00007 -0.00029 2.09737 R18 2.09733 0.00001 -0.00026 0.00025 -0.00001 2.09732 R19 2.09766 -0.00012 -0.00056 0.00004 -0.00052 2.09715 R20 2.09820 -0.00015 -0.00043 -0.00016 -0.00059 2.09761 A1 2.10260 -0.00003 -0.00005 0.00000 -0.00005 2.10254 A2 2.08650 -0.00001 -0.00014 -0.00002 -0.00016 2.08634 A3 2.09409 0.00004 0.00019 0.00002 0.00021 2.09430 A4 2.08424 -0.00004 -0.00012 -0.00010 -0.00021 2.08402 A5 2.09786 -0.00002 -0.00011 -0.00010 -0.00021 2.09764 A6 2.10109 0.00006 0.00023 0.00020 0.00043 2.10152 A7 2.09633 0.00006 0.00017 0.00009 0.00027 2.09660 A8 2.17262 -0.00012 -0.00042 -0.00011 -0.00053 2.17209 A9 2.01423 0.00006 0.00022 0.00002 0.00026 2.01449 A10 2.09668 0.00002 0.00006 -0.00002 0.00003 2.09672 A11 2.01496 -0.00005 -0.00016 -0.00027 -0.00041 2.01455 A12 2.17155 0.00003 0.00009 0.00029 0.00037 2.17192 A13 2.08406 -0.00001 -0.00007 -0.00002 -0.00009 2.08397 A14 2.10122 0.00004 0.00021 0.00013 0.00033 2.10155 A15 2.09791 -0.00003 -0.00014 -0.00010 -0.00024 2.09767 A16 2.10247 0.00000 -0.00001 0.00006 0.00005 2.10252 A17 2.09414 0.00003 0.00016 0.00000 0.00016 2.09430 A18 2.08658 -0.00002 -0.00015 -0.00006 -0.00021 2.08637 A19 1.72186 -0.00007 -0.00034 -0.00024 -0.00059 1.72128 A20 1.90839 0.00003 0.00035 -0.00043 -0.00008 1.90832 A21 1.90879 0.00004 0.00047 -0.00052 -0.00004 1.90874 A22 2.07503 -0.00005 0.00008 -0.00055 -0.00047 2.07456 A23 1.83655 0.00007 0.00027 0.00031 0.00061 1.83716 A24 1.94766 -0.00003 0.00012 0.00000 0.00013 1.94779 A25 1.94660 0.00000 -0.00017 0.00034 0.00017 1.94677 A26 1.95852 0.00004 0.00049 0.00030 0.00080 1.95933 A27 1.95952 -0.00004 -0.00037 -0.00018 -0.00055 1.95897 A28 1.81837 -0.00005 -0.00039 -0.00077 -0.00117 1.81720 A29 1.83706 -0.00002 -0.00007 0.00020 0.00015 1.83721 A30 1.94739 0.00005 0.00028 0.00022 0.00051 1.94790 A31 1.94669 -0.00002 -0.00009 0.00003 -0.00005 1.94664 A32 1.95998 -0.00001 -0.00058 0.00002 -0.00056 1.95941 A33 1.95761 0.00007 0.00089 0.00030 0.00120 1.95881 A34 1.81845 -0.00007 -0.00044 -0.00076 -0.00121 1.81724 A35 3.98342 -0.00002 0.00044 -0.00098 -0.00055 3.98288 A36 3.98382 -0.00001 0.00055 -0.00107 -0.00051 3.98330 A37 4.07500 0.00001 -0.00023 0.00036 0.00013 4.07513 A38 4.07576 -0.00005 0.00022 -0.00108 -0.00087 4.07489 D1 0.00027 0.00001 -0.00002 0.00010 0.00008 0.00034 D2 -3.14070 -0.00001 0.00029 -0.00087 -0.00057 -3.14127 D3 -3.14093 0.00000 -0.00044 0.00023 -0.00021 -3.14114 D4 0.00129 -0.00001 -0.00012 -0.00074 -0.00086 0.00043 D5 -0.00099 0.00002 0.00012 0.00091 0.00103 0.00004 D6 3.14015 0.00002 0.00058 0.00077 0.00135 3.14150 D7 3.14020 0.00002 0.00054 0.00078 0.00132 3.14152 D8 -0.00185 0.00002 0.00100 0.00064 0.00164 -0.00021 D9 0.00092 -0.00003 -0.00049 -0.00095 -0.00144 -0.00052 D10 3.14049 0.00001 0.00054 0.00000 0.00055 3.14104 D11 -3.14130 -0.00001 -0.00081 0.00001 -0.00079 3.14109 D12 -0.00173 0.00002 0.00023 0.00096 0.00120 -0.00053 D13 -0.00140 0.00003 0.00091 0.00082 0.00173 0.00033 D14 3.13985 0.00004 0.00091 0.00121 0.00211 -3.14123 D15 -3.14115 0.00000 -0.00004 -0.00004 -0.00008 -3.14123 D16 0.00011 0.00001 -0.00005 0.00034 0.00029 0.00040 D17 3.13443 -0.00002 -0.00079 -0.00003 -0.00083 3.13360 D18 1.00410 -0.00002 -0.00021 -0.00031 -0.00053 1.00357 D19 -1.02170 0.00005 0.00022 0.00048 0.00069 -1.02101 D20 -0.00911 0.00002 0.00020 0.00088 0.00108 -0.00803 D21 -2.13943 0.00002 0.00078 0.00060 0.00138 -2.13805 D22 2.11795 0.00008 0.00121 0.00139 0.00260 2.12055 D23 0.00068 -0.00001 -0.00081 0.00017 -0.00063 0.00005 D24 -3.13981 -0.00003 -0.00091 -0.00110 -0.00201 3.14136 D25 -3.14054 -0.00002 -0.00080 -0.00024 -0.00104 -3.14158 D26 0.00215 -0.00005 -0.00090 -0.00152 -0.00242 -0.00027 D27 0.00894 -0.00003 -0.00012 -0.00138 -0.00150 0.00744 D28 2.13733 0.00005 0.00076 -0.00081 -0.00006 2.13727 D29 -2.12005 -0.00003 0.00023 -0.00155 -0.00132 -2.12136 D30 -3.13300 -0.00002 -0.00013 -0.00097 -0.00111 -3.13411 D31 -1.00461 0.00006 0.00075 -0.00041 0.00034 -1.00428 D32 1.02119 -0.00001 0.00022 -0.00115 -0.00093 1.02027 D33 0.00051 -0.00002 0.00030 -0.00104 -0.00074 -0.00023 D34 -3.14063 -0.00002 -0.00016 -0.00090 -0.00106 3.14149 D35 3.14100 0.00001 0.00040 0.00024 0.00064 -3.14155 D36 -0.00014 0.00000 -0.00006 0.00038 0.00032 0.00018 D37 -0.01248 0.00004 0.00021 0.00165 0.00186 -0.01062 D38 -2.13380 0.00000 -0.00044 0.00127 0.00084 -2.13296 D39 2.10812 0.00006 -0.00002 0.00217 0.00215 2.11027 D40 -2.00366 0.00001 0.00083 0.00031 0.00113 -2.00253 D41 2.15820 -0.00002 0.00017 -0.00007 0.00011 2.15831 D42 0.11693 0.00004 0.00060 0.00083 0.00142 0.11836 D43 0.01254 -0.00003 -0.00024 -0.00148 -0.00172 0.01081 D44 2.13470 0.00001 -0.00026 -0.00106 -0.00132 2.13337 D45 -2.10742 -0.00004 -0.00062 -0.00182 -0.00244 -2.10985 D46 -1.97966 -0.00002 -0.00010 -0.00161 -0.00171 -1.98137 D47 0.14250 0.00002 -0.00012 -0.00119 -0.00131 0.14119 D48 2.18357 -0.00003 -0.00048 -0.00194 -0.00242 2.18115 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.005115 0.001800 NO RMS Displacement 0.001195 0.001200 YES Predicted change in Energy=-1.333384D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.749910 0.010242 0.177331 2 6 0 -2.511796 -0.647843 0.200426 3 6 0 -1.339138 0.097009 0.095028 4 6 0 -1.401335 1.508800 -0.035031 5 6 0 -2.635207 2.155426 -0.057424 6 6 0 -3.811051 1.398795 0.049631 7 1 0 -4.668206 -0.570030 0.260015 8 1 0 -2.469451 -1.730919 0.299895 9 1 0 -2.688154 3.238025 -0.156780 10 1 0 -4.777060 1.902114 0.032466 11 16 0 1.132244 0.904048 -0.069573 12 6 0 -0.085061 2.200393 -0.140328 13 6 0 0.033234 -0.484580 0.107559 14 8 0 1.918450 1.050512 1.135694 15 8 0 1.814510 0.816386 -1.341872 16 1 0 -0.010377 2.796828 -1.073349 17 1 0 0.048901 2.947107 0.669764 18 1 0 0.167374 -1.232815 -0.700973 19 1 0 0.225161 -1.055828 1.039737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402333 0.000000 3 C 2.413737 1.393212 0.000000 4 C 2.794026 2.437145 1.419133 0.000000 5 C 2.428886 2.817807 2.437235 1.393222 0.000000 6 C 1.395752 2.428895 2.794111 2.413711 1.402341 7 H 1.089412 2.158636 3.399243 3.883430 3.414961 8 H 2.164772 1.088457 2.158911 3.427656 3.906255 9 H 3.414314 3.906235 3.427715 2.158922 1.088437 10 H 2.157592 3.414954 3.883506 3.399231 2.158652 11 S 4.969434 3.969923 2.605021 2.604983 3.969859 12 C 4.281214 3.757340 2.460148 1.490626 2.551889 13 C 3.816006 2.551952 1.490573 2.460058 3.757317 14 O 5.842168 4.835929 3.550216 3.549872 4.835303 15 O 5.824141 4.820744 3.539446 3.539622 4.821080 16 H 4.828393 4.443575 3.227961 2.161454 2.886734 17 H 4.826866 4.438594 3.221806 2.160705 2.891366 18 H 4.202586 2.886635 2.161395 3.228123 4.443961 19 H 4.204931 2.891683 2.160681 3.221480 4.438201 6 7 8 9 10 6 C 0.000000 7 H 2.157602 0.000000 8 H 3.414327 2.486720 0.000000 9 H 2.164780 4.312262 4.994675 0.000000 10 H 1.089403 2.484979 4.312251 2.486765 0.000000 11 S 4.969421 5.993892 4.477919 4.477777 5.993865 12 C 3.815972 5.370357 4.618909 2.802328 4.704644 13 C 4.281236 4.704687 2.802461 4.618832 5.370370 14 O 5.841918 6.839371 5.261994 5.260845 6.839019 15 O 5.824295 6.820102 5.247521 5.248119 6.820293 16 H 4.202464 5.899912 5.332291 2.864480 4.974395 17 H 4.204886 5.898241 5.325676 2.873896 4.978760 18 H 4.828731 4.974496 2.864033 5.332785 5.900266 19 H 4.826644 4.978856 2.874726 5.325057 5.897986 11 12 13 14 15 11 S 0.000000 12 C 1.779705 0.000000 13 C 1.779742 2.698985 0.000000 14 O 1.446458 2.639037 2.639622 0.000000 15 O 1.446345 2.639612 2.639376 2.490773 0.000000 16 H 2.428120 1.109883 3.487704 3.413189 2.706375 17 H 2.427827 1.109855 3.477469 2.703586 3.421115 18 H 2.428131 3.487831 1.109763 3.413677 2.706110 19 H 2.427855 3.477322 1.110008 2.704275 3.421005 16 17 18 19 16 H 0.000000 17 H 1.750584 0.000000 18 H 4.050714 4.400535 0.000000 19 H 4.400406 4.023859 1.750639 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 -3.112492 -0.697797 -0.002458 2 6 0 -1.903821 -1.408881 0.000692 3 6 0 -0.698794 -0.709641 0.004192 4 6 0 -0.698766 0.709492 0.003915 5 6 0 -1.903692 1.408926 0.000539 6 6 0 -3.112440 0.697955 -0.002513 7 1 0 -4.056019 -1.242380 -0.004771 8 1 0 -1.909193 -2.497325 0.000420 9 1 0 -1.908929 2.497350 0.000526 10 1 0 -4.055920 1.242599 -0.005063 11 16 0 1.807715 -0.000057 -0.002083 12 6 0 0.647495 1.349443 0.007359 13 6 0 0.647429 -1.349542 0.008424 14 8 0 2.553725 0.000961 1.237154 15 8 0 2.532830 -0.000824 -1.253531 16 1 0 0.781056 2.024854 -0.863171 17 1 0 0.781342 2.012350 0.887368 18 1 0 0.781156 -2.025859 -0.861224 19 1 0 0.781128 -2.011509 0.889356 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277083 0.6757417 0.5999191 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9485453428 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000320 0.000046 -0.000003 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101643484366 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004853 -0.000032764 0.000007123 2 6 0.000012922 -0.000048554 0.000018593 3 6 0.000030177 -0.000006984 -0.000004260 4 6 0.000050722 0.000061628 -0.000002728 5 6 0.000004449 0.000019155 0.000020793 6 6 0.000010070 0.000033758 -0.000010619 7 1 -0.000003728 -0.000004484 -0.000010085 8 1 -0.000002010 0.000011625 0.000006074 9 1 -0.000001439 -0.000004936 -0.000011467 10 1 -0.000006229 0.000006543 0.000001559 11 16 -0.000164763 0.000020852 0.000039521 12 6 0.000019891 -0.000113026 -0.000054350 13 6 0.000064750 0.000092033 0.000054527 14 8 -0.000025803 -0.000035265 0.000023226 15 8 0.000022247 0.000003200 -0.000023276 16 1 -0.000026116 -0.000001404 0.000008304 17 1 0.000017556 0.000063280 0.000007405 18 1 -0.000014546 -0.000030033 -0.000030908 19 1 0.000006997 -0.000034621 -0.000039431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164763 RMS 0.000039402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092755 RMS 0.000021981 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -1.57D-06 DEPred=-1.33D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 9.80D-03 DXNew= 5.0454D+00 2.9388D-02 Trust test= 1.18D+00 RLast= 9.80D-03 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00556 0.01103 0.01445 0.01525 0.02070 Eigenvalues --- 0.02146 0.02152 0.02163 0.02170 0.02245 Eigenvalues --- 0.03089 0.04970 0.05320 0.06426 0.06783 Eigenvalues --- 0.07247 0.08260 0.09155 0.09417 0.10047 Eigenvalues --- 0.11124 0.15871 0.15999 0.16001 0.16068 Eigenvalues --- 0.19668 0.20944 0.22001 0.22704 0.23892 Eigenvalues --- 0.24313 0.27767 0.28655 0.33611 0.33717 Eigenvalues --- 0.33724 0.33735 0.34766 0.35757 0.36340 Eigenvalues --- 0.37152 0.37245 0.38733 0.40190 0.41799 Eigenvalues --- 0.42361 0.45527 0.46458 0.47264 0.54048 Eigenvalues --- 0.62398 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.31399834D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99240 0.05953 -0.04514 -0.01848 0.01168 Iteration 1 RMS(Cart)= 0.00067833 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65002 0.00001 0.00001 -0.00002 -0.00001 2.65002 R2 2.63759 0.00005 0.00003 0.00010 0.00013 2.63772 R3 2.05869 0.00000 -0.00003 -0.00001 -0.00004 2.05865 R4 2.63279 0.00000 0.00002 0.00004 0.00006 2.63285 R5 2.05689 -0.00001 -0.00001 -0.00004 -0.00005 2.05683 R6 2.68177 0.00004 -0.00014 0.00012 -0.00001 2.68176 R7 2.81678 -0.00003 0.00000 0.00004 0.00004 2.81682 R8 2.63281 0.00000 0.00001 0.00000 0.00001 2.63282 R9 2.81687 -0.00006 -0.00005 -0.00004 -0.00009 2.81679 R10 2.65004 0.00000 0.00001 -0.00003 -0.00002 2.65002 R11 2.05685 0.00000 -0.00001 -0.00003 -0.00003 2.05682 R12 2.05867 0.00001 -0.00003 0.00000 -0.00003 2.05865 R13 3.36315 -0.00007 0.00001 -0.00019 -0.00018 3.36297 R14 3.36323 -0.00009 0.00007 -0.00021 -0.00014 3.36308 R15 2.73341 0.00000 -0.00012 0.00011 -0.00001 2.73340 R16 2.73320 0.00003 -0.00010 0.00017 0.00007 2.73327 R17 2.09737 -0.00001 -0.00007 -0.00003 -0.00010 2.09728 R18 2.09732 0.00005 -0.00004 0.00011 0.00007 2.09739 R19 2.09715 0.00004 -0.00012 0.00003 -0.00010 2.09705 R20 2.09761 -0.00001 -0.00013 -0.00007 -0.00020 2.09741 A1 2.10254 0.00000 -0.00001 0.00002 0.00001 2.10256 A2 2.08634 0.00000 -0.00003 -0.00003 -0.00006 2.08628 A3 2.09430 0.00000 0.00004 0.00000 0.00005 2.09435 A4 2.08402 -0.00002 -0.00003 -0.00009 -0.00012 2.08391 A5 2.09764 0.00001 -0.00003 0.00000 -0.00003 2.09761 A6 2.10152 0.00001 0.00006 0.00009 0.00015 2.10167 A7 2.09660 0.00002 0.00004 0.00007 0.00011 2.09671 A8 2.17209 -0.00002 -0.00010 -0.00013 -0.00023 2.17186 A9 2.01449 0.00001 0.00005 0.00006 0.00012 2.01461 A10 2.09672 0.00000 0.00001 -0.00002 -0.00001 2.09671 A11 2.01455 0.00000 -0.00005 -0.00003 -0.00007 2.01448 A12 2.17192 0.00000 0.00004 0.00005 0.00008 2.17200 A13 2.08397 -0.00001 -0.00002 -0.00004 -0.00005 2.08391 A14 2.10155 0.00001 0.00006 0.00005 0.00011 2.10166 A15 2.09767 0.00000 -0.00004 -0.00001 -0.00005 2.09762 A16 2.10252 0.00001 0.00000 0.00005 0.00005 2.10257 A17 2.09430 0.00000 0.00004 0.00000 0.00004 2.09433 A18 2.08637 -0.00001 -0.00003 -0.00005 -0.00009 2.08628 A19 1.72128 0.00006 -0.00008 0.00023 0.00015 1.72143 A20 1.90832 0.00001 0.00008 0.00012 0.00020 1.90852 A21 1.90874 0.00001 0.00011 0.00015 0.00026 1.90900 A22 2.07456 0.00001 0.00001 0.00003 0.00004 2.07459 A23 1.83716 -0.00003 0.00008 -0.00009 -0.00001 1.83715 A24 1.94779 0.00000 0.00008 -0.00012 -0.00004 1.94776 A25 1.94677 0.00001 -0.00009 0.00025 0.00016 1.94693 A26 1.95933 0.00002 0.00016 0.00010 0.00026 1.95959 A27 1.95897 0.00001 -0.00011 0.00017 0.00006 1.95903 A28 1.81720 -0.00002 -0.00013 -0.00029 -0.00042 1.81678 A29 1.83721 -0.00004 -0.00001 -0.00016 -0.00017 1.83704 A30 1.94790 0.00000 0.00003 0.00014 0.00017 1.94808 A31 1.94664 0.00002 0.00001 -0.00003 -0.00001 1.94662 A32 1.95941 0.00003 -0.00017 0.00013 -0.00004 1.95938 A33 1.95881 0.00002 0.00028 0.00023 0.00051 1.95932 A34 1.81724 -0.00002 -0.00014 -0.00031 -0.00044 1.81680 A35 3.98288 0.00001 0.00009 0.00015 0.00024 3.98312 A36 3.98330 0.00002 0.00012 0.00017 0.00029 3.98360 A37 4.07513 0.00004 -0.00011 0.00023 0.00012 4.07525 A38 4.07489 0.00005 0.00010 0.00017 0.00027 4.07517 D1 0.00034 0.00000 -0.00002 -0.00020 -0.00023 0.00012 D2 -3.14127 0.00000 0.00008 -0.00021 -0.00013 -3.14140 D3 -3.14114 -0.00001 -0.00013 -0.00031 -0.00044 -3.14158 D4 0.00043 0.00000 -0.00003 -0.00031 -0.00034 0.00009 D5 0.00004 0.00000 0.00000 0.00017 0.00017 0.00021 D6 3.14150 0.00000 0.00013 0.00018 0.00031 -3.14138 D7 3.14152 0.00000 0.00011 0.00027 0.00039 -3.14128 D8 -0.00021 0.00000 0.00024 0.00028 0.00052 0.00032 D9 -0.00052 0.00001 -0.00006 0.00008 0.00002 -0.00050 D10 3.14104 0.00001 0.00020 0.00006 0.00026 3.14129 D11 3.14109 0.00000 -0.00017 0.00009 -0.00008 3.14101 D12 -0.00053 0.00001 0.00009 0.00007 0.00016 -0.00038 D13 0.00033 0.00000 0.00017 0.00008 0.00025 0.00058 D14 -3.14123 0.00000 0.00013 0.00024 0.00037 -3.14086 D15 -3.14123 -0.00001 -0.00007 0.00010 0.00003 -3.14120 D16 0.00040 0.00000 -0.00010 0.00025 0.00015 0.00055 D17 3.13360 0.00001 -0.00016 0.00062 0.00045 3.13405 D18 1.00357 0.00000 0.00003 0.00047 0.00050 1.00407 D19 -1.02101 0.00002 0.00018 0.00078 0.00096 -1.02006 D20 -0.00803 0.00001 0.00008 0.00060 0.00068 -0.00735 D21 -2.13805 0.00000 0.00028 0.00045 0.00073 -2.13732 D22 2.12055 0.00002 0.00043 0.00076 0.00118 2.12173 D23 0.00005 0.00000 -0.00019 -0.00012 -0.00030 -0.00025 D24 3.14136 0.00001 -0.00018 0.00004 -0.00014 3.14122 D25 -3.14158 -0.00001 -0.00015 -0.00028 -0.00043 3.14117 D26 -0.00027 0.00000 -0.00014 -0.00013 -0.00027 -0.00054 D27 0.00744 -0.00001 0.00007 -0.00097 -0.00090 0.00655 D28 2.13727 0.00000 0.00036 -0.00097 -0.00061 2.13667 D29 -2.12136 -0.00001 0.00020 -0.00125 -0.00105 -2.12242 D30 -3.13411 0.00000 0.00003 -0.00081 -0.00077 -3.13488 D31 -1.00428 0.00001 0.00033 -0.00081 -0.00048 -1.00476 D32 1.02027 -0.00001 0.00016 -0.00109 -0.00093 1.01934 D33 -0.00023 0.00000 0.00010 -0.00001 0.00009 -0.00014 D34 3.14149 0.00000 -0.00002 -0.00002 -0.00004 3.14145 D35 -3.14155 -0.00001 0.00010 -0.00016 -0.00006 3.14157 D36 0.00018 -0.00001 -0.00003 -0.00017 -0.00020 -0.00002 D37 -0.01062 0.00001 -0.00002 0.00114 0.00113 -0.00949 D38 -2.13296 0.00002 -0.00027 0.00129 0.00103 -2.13193 D39 2.11027 0.00001 -0.00013 0.00148 0.00135 2.11162 D40 -2.00253 0.00003 0.00016 0.00126 0.00142 -2.00111 D41 2.15831 0.00003 -0.00008 0.00140 0.00132 2.15963 D42 0.11836 0.00003 0.00005 0.00160 0.00164 0.12000 D43 0.01081 -0.00001 -0.00004 -0.00102 -0.00105 0.00976 D44 2.13337 -0.00002 -0.00010 -0.00087 -0.00097 2.13240 D45 -2.10985 -0.00002 -0.00021 -0.00101 -0.00122 -2.11107 D46 -1.98137 -0.00001 -0.00005 -0.00089 -0.00094 -1.98231 D47 0.14119 -0.00002 -0.00012 -0.00074 -0.00085 0.14033 D48 2.18115 -0.00001 -0.00022 -0.00088 -0.00110 2.18005 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002710 0.001800 NO RMS Displacement 0.000678 0.001200 YES Predicted change in Energy=-2.795701D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.749803 0.010205 0.177526 2 6 0 -2.511688 -0.647868 0.200612 3 6 0 -1.339103 0.097136 0.095081 4 6 0 -1.401317 1.508910 -0.035069 5 6 0 -2.635196 2.155545 -0.057134 6 6 0 -3.810971 1.398839 0.049979 7 1 0 -4.668051 -0.570150 0.259890 8 1 0 -2.469369 -1.730916 0.300073 9 1 0 -2.688278 3.238127 -0.156419 10 1 0 -4.776952 1.902193 0.033106 11 16 0 1.132121 0.904074 -0.069085 12 6 0 -0.085059 2.200342 -0.140973 13 6 0 0.033218 -0.484638 0.107295 14 8 0 1.917234 1.050195 1.136929 15 8 0 1.815507 0.816782 -1.340849 16 1 0 -0.010507 2.796151 -1.074342 17 1 0 0.049027 2.947940 0.668330 18 1 0 0.167455 -1.232406 -0.701582 19 1 0 0.224861 -1.056792 1.038851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402328 0.000000 3 C 2.413676 1.393242 0.000000 4 C 2.794048 2.437245 1.419125 0.000000 5 C 2.428971 2.817945 2.437227 1.393226 0.000000 6 C 1.395820 2.428958 2.794029 2.413666 1.402329 7 H 1.089392 2.158578 3.399166 3.883432 3.415028 8 H 2.164724 1.088428 2.159004 3.427759 3.906363 9 H 3.414357 3.906355 3.427732 2.158977 1.088420 10 H 2.157663 3.415010 3.883411 3.399151 2.158576 11 S 4.969205 3.969710 2.604811 2.604859 3.969760 12 C 4.281179 3.757327 2.460045 1.490580 2.551908 13 C 3.815894 2.551842 1.490595 2.460161 3.757397 14 O 5.841006 4.834817 3.549295 3.549195 4.834481 15 O 5.824835 4.821402 3.539964 3.540065 4.821718 16 H 4.828147 4.443273 3.227599 2.161349 2.886880 17 H 4.827244 4.439128 3.222204 2.160804 2.891235 18 H 4.202597 2.886770 2.161497 3.228018 4.443914 19 H 4.204560 2.891118 2.160610 3.221892 4.438493 6 7 8 9 10 6 C 0.000000 7 H 2.157676 0.000000 8 H 3.414353 2.486603 0.000000 9 H 2.164721 4.312283 4.994766 0.000000 10 H 1.089389 2.485110 4.312272 2.486603 0.000000 11 S 4.969218 5.993626 4.477743 4.477820 5.993648 12 C 3.815926 5.370301 4.618901 2.802497 4.704578 13 C 4.281186 4.704522 2.802377 4.618989 5.370307 14 O 5.840835 6.838179 5.260912 5.260279 6.837869 15 O 5.824985 6.820738 5.248196 5.248796 6.821025 16 H 4.202393 5.899565 5.331918 2.865028 4.974394 17 H 4.204957 5.898695 5.326315 2.873545 4.978671 18 H 4.828682 4.974448 2.864379 5.332736 5.900223 19 H 4.826586 4.978372 2.873867 5.325540 5.897902 11 12 13 14 15 11 S 0.000000 12 C 1.779607 0.000000 13 C 1.779668 2.699026 0.000000 14 O 1.446453 2.639138 2.639200 0.000000 15 O 1.446382 2.639335 2.639578 2.490826 0.000000 16 H 2.428187 1.109831 3.487370 3.413835 2.706151 17 H 2.427810 1.109889 3.478160 2.703926 3.420392 18 H 2.427999 3.487377 1.109711 3.413520 2.706273 19 H 2.428094 3.478068 1.109903 2.704282 3.421025 16 17 18 19 16 H 0.000000 17 H 1.750283 0.000000 18 H 4.049678 4.400679 0.000000 19 H 4.400699 4.025678 1.750212 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 -3.112357 -0.697900 -0.002522 2 6 0 -1.903673 -1.408955 0.000485 3 6 0 -0.698717 -0.709531 0.003917 4 6 0 -0.698724 0.709594 0.003736 5 6 0 -1.903679 1.408990 0.000821 6 6 0 -3.112354 0.697920 -0.002231 7 1 0 -4.055820 -1.242552 -0.005199 8 1 0 -1.909055 -2.497370 0.000062 9 1 0 -1.909071 2.497397 0.001018 10 1 0 -4.055823 1.242558 -0.004381 11 16 0 1.807602 -0.000044 -0.001930 12 6 0 0.647527 1.349459 0.006601 13 6 0 0.647467 -1.349567 0.007682 14 8 0 2.552523 0.000458 1.237956 15 8 0 2.533789 -0.000363 -1.252799 16 1 0 0.780905 2.024404 -0.864252 17 1 0 0.781585 2.013197 0.885995 18 1 0 0.781303 -2.025273 -0.862356 19 1 0 0.780908 -2.012481 0.887809 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275615 0.6757959 0.5999546 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9513141114 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 0.000054 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101643852047 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010790 0.000018710 -0.000008150 2 6 0.000001782 0.000010237 0.000008597 3 6 0.000012462 -0.000062849 -0.000022507 4 6 0.000035142 0.000031052 0.000003341 5 6 -0.000002660 -0.000001977 0.000012280 6 6 0.000010011 -0.000018279 0.000010577 7 1 -0.000015677 0.000001412 0.000002950 8 1 0.000009456 0.000003035 0.000007220 9 1 0.000007716 0.000002574 -0.000010672 10 1 -0.000017152 -0.000000940 -0.000005125 11 16 -0.000088615 0.000002646 0.000041837 12 6 0.000011978 -0.000054340 0.000004989 13 6 0.000019193 0.000117519 -0.000001783 14 8 -0.000008363 -0.000003472 0.000020773 15 8 0.000007834 -0.000015904 -0.000000302 16 1 -0.000012775 -0.000002922 -0.000031598 17 1 0.000009459 0.000044205 0.000015618 18 1 -0.000027266 -0.000043892 -0.000067010 19 1 0.000036684 -0.000026813 0.000018967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117519 RMS 0.000029599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075122 RMS 0.000016226 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -3.68D-07 DEPred=-2.80D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 5.28D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00387 0.00725 0.01384 0.01518 0.02069 Eigenvalues --- 0.02133 0.02157 0.02167 0.02179 0.02245 Eigenvalues --- 0.03087 0.05053 0.06162 0.06663 0.06979 Eigenvalues --- 0.07253 0.08232 0.09144 0.09422 0.10093 Eigenvalues --- 0.11727 0.15999 0.16000 0.16015 0.16492 Eigenvalues --- 0.19966 0.20857 0.22001 0.23161 0.24219 Eigenvalues --- 0.24846 0.27517 0.28774 0.33670 0.33716 Eigenvalues --- 0.33726 0.33798 0.34768 0.35959 0.36554 Eigenvalues --- 0.37113 0.37245 0.38576 0.39951 0.42146 Eigenvalues --- 0.42885 0.45438 0.46477 0.48378 0.54010 Eigenvalues --- 0.62443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.63726353D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.82465 -0.73074 -0.12360 0.02719 0.00250 Iteration 1 RMS(Cart)= 0.00148137 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65002 0.00001 -0.00003 0.00006 0.00003 2.65005 R2 2.63772 -0.00002 0.00009 -0.00005 0.00003 2.63775 R3 2.05865 0.00001 -0.00005 0.00002 -0.00002 2.05863 R4 2.63285 -0.00001 0.00002 0.00001 0.00003 2.63288 R5 2.05683 0.00000 -0.00006 -0.00001 -0.00006 2.05677 R6 2.68176 0.00003 -0.00007 -0.00004 -0.00011 2.68165 R7 2.81682 -0.00003 0.00002 -0.00003 0.00000 2.81681 R8 2.63282 0.00000 -0.00004 0.00005 0.00001 2.63283 R9 2.81679 -0.00003 -0.00011 -0.00001 -0.00012 2.81666 R10 2.65002 0.00001 -0.00004 0.00006 0.00002 2.65003 R11 2.05682 0.00000 -0.00004 0.00001 -0.00002 2.05679 R12 2.05865 0.00001 -0.00004 0.00003 0.00000 2.05864 R13 3.36297 -0.00003 -0.00019 -0.00007 -0.00026 3.36271 R14 3.36308 -0.00006 -0.00015 -0.00019 -0.00034 3.36275 R15 2.73340 0.00001 0.00000 0.00001 0.00001 2.73341 R16 2.73327 0.00000 0.00002 0.00004 0.00006 2.73333 R17 2.09728 0.00002 -0.00012 0.00010 -0.00002 2.09726 R18 2.09739 0.00004 0.00011 0.00007 0.00017 2.09756 R19 2.09705 0.00008 -0.00005 0.00013 0.00007 2.09712 R20 2.09741 0.00004 -0.00021 0.00010 -0.00012 2.09729 A1 2.10256 0.00000 0.00001 -0.00001 0.00000 2.10256 A2 2.08628 0.00001 -0.00006 0.00007 0.00000 2.08628 A3 2.09435 -0.00001 0.00005 -0.00006 -0.00001 2.09434 A4 2.08391 0.00000 -0.00012 0.00001 -0.00011 2.08380 A5 2.09761 0.00001 -0.00003 0.00002 -0.00001 2.09760 A6 2.10167 -0.00001 0.00015 -0.00004 0.00012 2.10178 A7 2.09671 0.00000 0.00012 0.00001 0.00013 2.09684 A8 2.17186 0.00001 -0.00023 0.00004 -0.00019 2.17167 A9 2.01461 -0.00001 0.00011 -0.00005 0.00006 2.01467 A10 2.09671 0.00000 0.00000 -0.00002 -0.00002 2.09668 A11 2.01448 0.00001 -0.00009 -0.00004 -0.00012 2.01435 A12 2.17200 0.00000 0.00009 0.00006 0.00015 2.17215 A13 2.08391 0.00000 -0.00006 0.00002 -0.00004 2.08387 A14 2.10166 -0.00001 0.00011 -0.00003 0.00008 2.10173 A15 2.09762 0.00001 -0.00005 0.00001 -0.00004 2.09758 A16 2.10257 0.00000 0.00005 -0.00001 0.00004 2.10261 A17 2.09433 -0.00001 0.00004 -0.00005 -0.00001 2.09432 A18 2.08628 0.00001 -0.00009 0.00006 -0.00003 2.08625 A19 1.72143 0.00003 0.00009 -0.00004 0.00005 1.72148 A20 1.90852 -0.00001 0.00015 -0.00010 0.00005 1.90857 A21 1.90900 -0.00002 0.00018 -0.00018 0.00000 1.90900 A22 2.07459 0.00002 0.00002 -0.00009 -0.00007 2.07453 A23 1.83715 -0.00002 0.00003 0.00005 0.00008 1.83723 A24 1.94776 0.00000 0.00001 -0.00016 -0.00015 1.94760 A25 1.94693 0.00001 0.00009 0.00018 0.00027 1.94720 A26 1.95959 0.00001 0.00030 -0.00005 0.00026 1.95984 A27 1.95903 0.00001 0.00002 0.00012 0.00014 1.95917 A28 1.81678 0.00000 -0.00044 -0.00015 -0.00059 1.81619 A29 1.83704 0.00000 -0.00013 0.00009 -0.00004 1.83701 A30 1.94808 -0.00002 0.00013 -0.00005 0.00007 1.94815 A31 1.94662 0.00002 0.00002 0.00000 0.00003 1.94665 A32 1.95938 0.00002 -0.00004 0.00016 0.00012 1.95950 A33 1.95932 -0.00002 0.00050 -0.00005 0.00045 1.95977 A34 1.81680 0.00000 -0.00046 -0.00016 -0.00062 1.81618 A35 3.98312 0.00000 0.00017 -0.00018 -0.00002 3.98310 A36 3.98360 0.00000 0.00020 -0.00027 -0.00007 3.98353 A37 4.07525 0.00001 0.00022 -0.00010 0.00012 4.07537 A38 4.07517 0.00001 0.00004 -0.00007 -0.00003 4.07514 D1 0.00012 0.00000 -0.00015 -0.00015 -0.00030 -0.00018 D2 -3.14140 0.00000 -0.00018 -0.00014 -0.00032 3.14147 D3 -3.14158 0.00000 -0.00033 -0.00016 -0.00050 3.14111 D4 0.00009 0.00000 -0.00037 -0.00015 -0.00052 -0.00043 D5 0.00021 0.00000 0.00018 0.00000 0.00018 0.00039 D6 -3.14138 0.00000 0.00028 0.00005 0.00033 -3.14105 D7 -3.14128 0.00000 0.00036 0.00001 0.00038 -3.14090 D8 0.00032 0.00000 0.00046 0.00006 0.00053 0.00084 D9 -0.00050 0.00001 -0.00004 0.00021 0.00018 -0.00033 D10 3.14129 0.00000 0.00038 -0.00010 0.00028 3.14157 D11 3.14101 0.00001 0.00000 0.00020 0.00020 3.14121 D12 -0.00038 0.00000 0.00042 -0.00011 0.00030 -0.00008 D13 0.00058 -0.00001 0.00019 -0.00013 0.00006 0.00064 D14 -3.14086 -0.00001 0.00032 -0.00007 0.00025 -3.14061 D15 -3.14120 -0.00001 -0.00019 0.00016 -0.00003 -3.14123 D16 0.00055 -0.00001 -0.00006 0.00021 0.00015 0.00070 D17 3.13405 0.00002 0.00039 0.00119 0.00159 3.13564 D18 1.00407 0.00000 0.00045 0.00097 0.00142 1.00550 D19 -1.02006 0.00000 0.00093 0.00120 0.00213 -1.01793 D20 -0.00735 0.00001 0.00079 0.00090 0.00169 -0.00566 D21 -2.13732 0.00000 0.00085 0.00067 0.00152 -2.13580 D22 2.12173 0.00000 0.00133 0.00090 0.00223 2.12396 D23 -0.00025 0.00001 -0.00016 -0.00002 -0.00018 -0.00044 D24 3.14122 0.00001 -0.00017 0.00012 -0.00005 3.14117 D25 3.14117 0.00000 -0.00030 -0.00009 -0.00039 3.14078 D26 -0.00054 0.00001 -0.00032 0.00006 -0.00026 -0.00080 D27 0.00655 -0.00001 -0.00070 -0.00121 -0.00191 0.00464 D28 2.13667 -0.00001 -0.00031 -0.00132 -0.00163 2.13503 D29 -2.12242 -0.00001 -0.00080 -0.00149 -0.00229 -2.12471 D30 -3.13488 0.00000 -0.00057 -0.00115 -0.00172 -3.13660 D31 -1.00476 -0.00001 -0.00017 -0.00126 -0.00144 -1.00620 D32 1.01934 -0.00001 -0.00067 -0.00143 -0.00210 1.01724 D33 -0.00014 0.00000 -0.00002 0.00009 0.00006 -0.00007 D34 3.14145 0.00000 -0.00012 0.00004 -0.00008 3.14137 D35 3.14157 0.00000 -0.00001 -0.00006 -0.00007 3.14151 D36 -0.00002 0.00000 -0.00011 -0.00011 -0.00021 -0.00024 D37 -0.00949 0.00001 0.00102 0.00151 0.00253 -0.00696 D38 -2.13193 0.00002 0.00082 0.00170 0.00252 -2.12942 D39 2.11162 0.00001 0.00117 0.00183 0.00300 2.11462 D40 -2.00111 0.00001 0.00111 0.00131 0.00242 -1.99869 D41 2.15963 0.00002 0.00091 0.00150 0.00241 2.16204 D42 0.12000 0.00001 0.00126 0.00163 0.00289 0.12289 D43 0.00976 -0.00001 -0.00105 -0.00140 -0.00246 0.00730 D44 2.13240 -0.00003 -0.00100 -0.00132 -0.00232 2.13008 D45 -2.11107 -0.00002 -0.00128 -0.00144 -0.00272 -2.11380 D46 -1.98231 -0.00001 -0.00086 -0.00154 -0.00240 -1.98470 D47 0.14033 -0.00002 -0.00081 -0.00145 -0.00226 0.13807 D48 2.18005 -0.00002 -0.00109 -0.00157 -0.00267 2.17738 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005355 0.001800 NO RMS Displacement 0.001481 0.001200 NO Predicted change in Energy=-3.317176D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.749714 0.010225 0.178117 2 6 0 -2.511578 -0.647857 0.200872 3 6 0 -1.339095 0.097264 0.094811 4 6 0 -1.401312 1.508984 -0.035308 5 6 0 -2.635195 2.155644 -0.056751 6 6 0 -3.810916 1.398890 0.050741 7 1 0 -4.667941 -0.570148 0.260419 8 1 0 -2.469239 -1.730855 0.300496 9 1 0 -2.688389 3.238214 -0.155957 10 1 0 -4.776897 1.902257 0.034437 11 16 0 1.132056 0.904136 -0.067776 12 6 0 -0.085057 2.200142 -0.142109 13 6 0 0.033169 -0.484651 0.106301 14 8 0 1.914819 1.050356 1.139762 15 8 0 1.818010 0.817057 -1.338208 16 1 0 -0.010547 2.794533 -1.076375 17 1 0 0.049016 2.949520 0.665675 18 1 0 0.167471 -1.231340 -0.703616 19 1 0 0.224467 -1.058701 1.036687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402345 0.000000 3 C 2.413628 1.393258 0.000000 4 C 2.794069 2.437300 1.419069 0.000000 5 C 2.429020 2.818025 2.437165 1.393232 0.000000 6 C 1.395838 2.428990 2.793935 2.413652 1.402338 7 H 1.089379 2.158585 3.399129 3.883441 3.415055 8 H 2.164706 1.088394 2.159062 3.427796 3.906410 9 H 3.414371 3.906422 3.427688 2.159018 1.088407 10 H 2.157669 3.415033 3.883314 3.399132 2.158566 11 S 4.969025 3.969498 2.604623 2.604774 3.969706 12 C 4.281121 3.757225 2.459846 1.490515 2.551954 13 C 3.815791 2.551728 1.490592 2.460157 3.757380 14 O 5.838969 4.833055 3.547994 3.547937 4.832797 15 O 5.826642 4.822869 3.541038 3.541235 4.823378 16 H 4.827783 4.442585 3.226759 2.161176 2.887315 17 H 4.827787 4.440023 3.223059 2.161013 2.890870 18 H 4.202770 2.887188 2.161577 3.227552 4.443538 19 H 4.204028 2.890211 2.160581 3.222629 4.439063 6 7 8 9 10 6 C 0.000000 7 H 2.157677 0.000000 8 H 3.414349 2.486592 0.000000 9 H 2.164694 4.312264 4.994799 0.000000 10 H 1.089387 2.485101 4.312259 2.486543 0.000000 11 S 4.969084 5.993429 4.477513 4.477890 5.993531 12 C 3.815917 5.370230 4.618762 2.802700 4.704601 13 C 4.281098 4.704413 2.802281 4.619024 5.370217 14 O 5.838791 6.836081 5.259226 5.258815 6.835681 15 O 5.826878 6.822573 5.249543 5.250461 6.823093 16 H 4.202501 5.899103 5.331048 2.866158 4.974751 17 H 4.204958 5.899321 5.327371 2.872597 4.978419 18 H 4.828533 4.974711 2.865309 5.332240 5.900079 19 H 4.826609 4.977643 2.872250 5.326406 5.897916 11 12 13 14 15 11 S 0.000000 12 C 1.779472 0.000000 13 C 1.779489 2.698851 0.000000 14 O 1.446460 2.639073 2.639109 0.000000 15 O 1.446413 2.639173 2.639451 2.490810 0.000000 16 H 2.428253 1.109821 3.486213 3.414740 2.706028 17 H 2.427864 1.109982 3.479466 2.704219 3.419398 18 H 2.427956 3.486277 1.109750 3.414293 2.706088 19 H 2.428226 3.479285 1.109841 2.704817 3.420229 16 17 18 19 16 H 0.000000 17 H 1.749945 0.000000 18 H 4.047010 4.400975 0.000000 19 H 4.400871 4.029177 1.749773 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 -3.112266 -0.697980 -0.002121 2 6 0 -1.903540 -1.408996 0.000421 3 6 0 -0.698671 -0.709386 0.003151 4 6 0 -0.698705 0.709683 0.002949 5 6 0 -1.903696 1.409029 0.000791 6 6 0 -3.112323 0.697857 -0.001705 7 1 0 -4.055700 -1.242659 -0.004720 8 1 0 -1.908890 -2.497377 0.000202 9 1 0 -1.909218 2.497422 0.001026 10 1 0 -4.055821 1.242442 -0.003182 11 16 0 1.807503 -0.000071 -0.001486 12 6 0 0.647558 1.349377 0.004697 13 6 0 0.647488 -1.349474 0.006025 14 8 0 2.550187 0.000544 1.239751 15 8 0 2.536048 -0.000444 -1.251019 16 1 0 0.780745 2.022967 -0.867220 17 1 0 0.781837 2.015056 0.882706 18 1 0 0.781367 -2.024042 -0.864940 19 1 0 0.780675 -2.014121 0.884804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275944 0.6758295 0.5999794 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9544548377 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000115 -0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644318204 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027630 0.000023714 -0.000018044 2 6 -0.000028743 0.000060302 0.000003267 3 6 -0.000004410 -0.000146694 -0.000028242 4 6 0.000005377 0.000039817 -0.000003169 5 6 -0.000017411 -0.000015511 0.000007848 6 6 0.000018862 -0.000022256 0.000023316 7 1 -0.000019681 0.000000341 0.000017284 8 1 0.000015830 -0.000008772 0.000001382 9 1 0.000013439 0.000007542 -0.000008220 10 1 -0.000019146 -0.000002265 -0.000013294 11 16 0.000005004 0.000018137 0.000024702 12 6 0.000004393 0.000072038 0.000049494 13 6 -0.000013758 0.000049630 -0.000009859 14 8 -0.000008432 -0.000002878 0.000017345 15 8 0.000000674 -0.000020612 0.000003722 16 1 0.000004009 -0.000013208 -0.000060818 17 1 -0.000003944 -0.000004629 0.000010807 18 1 -0.000034792 -0.000021513 -0.000083476 19 1 0.000055101 -0.000013184 0.000065957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146694 RMS 0.000034129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071609 RMS 0.000019373 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -4.66D-07 DEPred=-3.32D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.11D-02 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00224 0.00664 0.01384 0.01497 0.02069 Eigenvalues --- 0.02105 0.02156 0.02167 0.02196 0.02268 Eigenvalues --- 0.03085 0.05038 0.06102 0.06807 0.07201 Eigenvalues --- 0.07513 0.08202 0.09137 0.09420 0.10340 Eigenvalues --- 0.11407 0.15999 0.16000 0.16047 0.16338 Eigenvalues --- 0.20257 0.20788 0.22001 0.23306 0.24201 Eigenvalues --- 0.25812 0.27368 0.28498 0.33681 0.33717 Eigenvalues --- 0.33727 0.33756 0.34561 0.35842 0.36776 Eigenvalues --- 0.37027 0.37235 0.37923 0.39902 0.42314 Eigenvalues --- 0.45343 0.45859 0.46498 0.48849 0.54702 Eigenvalues --- 0.62263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.39801382D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.23450 -1.58984 0.17302 0.17288 0.00943 Iteration 1 RMS(Cart)= 0.00217034 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65005 -0.00001 0.00005 -0.00009 -0.00004 2.65001 R2 2.63775 -0.00003 0.00001 -0.00001 0.00000 2.63775 R3 2.05863 0.00002 0.00003 0.00000 0.00003 2.05866 R4 2.63288 -0.00002 0.00001 -0.00001 -0.00001 2.63287 R5 2.05677 0.00001 -0.00004 0.00001 -0.00004 2.05673 R6 2.68165 0.00007 0.00002 0.00011 0.00014 2.68179 R7 2.81681 -0.00001 -0.00006 0.00005 -0.00001 2.81681 R8 2.63283 0.00000 0.00003 -0.00004 -0.00001 2.63281 R9 2.81666 0.00002 -0.00012 0.00010 -0.00002 2.81665 R10 2.65003 0.00000 0.00004 -0.00009 -0.00005 2.64999 R11 2.05679 0.00001 0.00000 -0.00001 -0.00001 2.05678 R12 2.05864 0.00002 0.00005 -0.00001 0.00004 2.05868 R13 3.36271 0.00001 -0.00027 0.00011 -0.00016 3.36256 R14 3.36275 0.00001 -0.00041 0.00017 -0.00023 3.36252 R15 2.73341 0.00001 0.00007 0.00001 0.00008 2.73350 R16 2.73333 0.00000 0.00013 -0.00005 0.00008 2.73341 R17 2.09726 0.00004 0.00007 0.00006 0.00012 2.09738 R18 2.09756 0.00000 0.00021 -0.00009 0.00012 2.09768 R19 2.09712 0.00007 0.00024 -0.00002 0.00022 2.09735 R20 2.09729 0.00007 0.00004 0.00005 0.00009 2.09738 A1 2.10256 0.00001 0.00001 0.00002 0.00003 2.10259 A2 2.08628 0.00001 0.00006 -0.00002 0.00003 2.08631 A3 2.09434 -0.00001 -0.00007 0.00001 -0.00006 2.09428 A4 2.08380 0.00002 -0.00005 0.00001 -0.00004 2.08376 A5 2.09760 0.00001 0.00004 0.00001 0.00006 2.09766 A6 2.10178 -0.00002 0.00001 -0.00003 -0.00002 2.10177 A7 2.09684 -0.00002 0.00007 -0.00005 0.00002 2.09687 A8 2.17167 0.00005 -0.00005 0.00005 0.00000 2.17167 A9 2.01467 -0.00003 -0.00002 0.00000 -0.00002 2.01465 A10 2.09668 -0.00001 -0.00003 0.00000 -0.00004 2.09665 A11 2.01435 0.00002 -0.00005 0.00007 0.00002 2.01437 A12 2.17215 -0.00001 0.00008 -0.00007 0.00001 2.17216 A13 2.08387 0.00000 -0.00001 0.00000 -0.00001 2.08386 A14 2.10173 -0.00002 -0.00001 -0.00003 -0.00003 2.10170 A15 2.09758 0.00001 0.00002 0.00002 0.00004 2.09762 A16 2.10261 0.00000 0.00002 0.00001 0.00003 2.10265 A17 2.09432 -0.00001 -0.00006 0.00001 -0.00005 2.09427 A18 2.08625 0.00001 0.00004 -0.00002 0.00002 2.08627 A19 1.72148 0.00002 0.00013 0.00006 0.00019 1.72167 A20 1.90857 -0.00001 0.00000 0.00005 0.00005 1.90862 A21 1.90900 -0.00002 -0.00009 -0.00003 -0.00012 1.90888 A22 2.07453 0.00002 0.00000 0.00009 0.00009 2.07461 A23 1.83723 -0.00002 -0.00002 -0.00008 -0.00010 1.83713 A24 1.94760 0.00001 -0.00020 0.00007 -0.00013 1.94748 A25 1.94720 0.00000 0.00024 0.00005 0.00029 1.94749 A26 1.95984 -0.00001 0.00008 -0.00010 -0.00002 1.95982 A27 1.95917 0.00001 0.00027 -0.00005 0.00022 1.95939 A28 1.81619 0.00002 -0.00036 0.00011 -0.00025 1.81594 A29 1.83701 0.00001 -0.00002 -0.00004 -0.00006 1.83695 A30 1.94815 -0.00003 -0.00007 -0.00009 -0.00016 1.94798 A31 1.94665 0.00002 0.00006 0.00026 0.00032 1.94697 A32 1.95950 0.00002 0.00028 -0.00011 0.00017 1.95967 A33 1.95977 -0.00004 0.00014 -0.00012 0.00002 1.95979 A34 1.81618 0.00002 -0.00037 0.00010 -0.00027 1.81591 A35 3.98310 0.00001 0.00000 0.00014 0.00014 3.98324 A36 3.98353 0.00000 -0.00009 0.00005 -0.00003 3.98350 A37 4.07537 0.00000 0.00012 -0.00005 0.00006 4.07543 A38 4.07514 0.00000 -0.00001 0.00013 0.00012 4.07526 D1 -0.00018 0.00000 -0.00029 0.00020 -0.00010 -0.00028 D2 3.14147 0.00000 -0.00025 -0.00007 -0.00033 3.14114 D3 3.14111 0.00001 -0.00040 0.00036 -0.00004 3.14107 D4 -0.00043 0.00000 -0.00036 0.00009 -0.00027 -0.00069 D5 0.00039 0.00000 -0.00004 0.00008 0.00004 0.00043 D6 -3.14105 -0.00001 0.00002 -0.00005 -0.00003 -3.14108 D7 -3.14090 -0.00001 0.00007 -0.00009 -0.00002 -3.14092 D8 0.00084 -0.00001 0.00013 -0.00022 -0.00009 0.00075 D9 -0.00033 0.00000 0.00049 -0.00031 0.00018 -0.00014 D10 3.14157 0.00000 0.00018 -0.00007 0.00011 -3.14150 D11 3.14121 0.00001 0.00045 -0.00004 0.00042 -3.14156 D12 -0.00008 0.00000 0.00014 0.00020 0.00034 0.00026 D13 0.00064 -0.00001 -0.00037 0.00015 -0.00022 0.00042 D14 -3.14061 -0.00001 -0.00024 0.00010 -0.00015 -3.14076 D15 -3.14123 -0.00001 -0.00008 -0.00007 -0.00015 -3.14138 D16 0.00070 -0.00001 0.00004 -0.00012 -0.00008 0.00062 D17 3.13564 0.00002 0.00197 0.00069 0.00266 3.13830 D18 1.00550 0.00001 0.00169 0.00090 0.00258 1.00808 D19 -1.01793 -0.00002 0.00216 0.00066 0.00283 -1.01510 D20 -0.00566 0.00001 0.00167 0.00091 0.00259 -0.00307 D21 -2.13580 0.00000 0.00139 0.00112 0.00251 -2.13329 D22 2.12396 -0.00002 0.00187 0.00089 0.00276 2.12671 D23 -0.00044 0.00001 0.00004 0.00013 0.00016 -0.00028 D24 3.14117 0.00001 0.00038 -0.00026 0.00012 3.14129 D25 3.14078 0.00001 -0.00010 0.00018 0.00009 3.14087 D26 -0.00080 0.00001 0.00025 -0.00020 0.00005 -0.00075 D27 0.00464 0.00000 -0.00173 -0.00074 -0.00247 0.00216 D28 2.13503 -0.00002 -0.00176 -0.00087 -0.00263 2.13240 D29 -2.12471 0.00000 -0.00218 -0.00066 -0.00284 -2.12756 D30 -3.13660 0.00000 -0.00160 -0.00079 -0.00240 -3.13900 D31 -1.00620 -0.00002 -0.00163 -0.00093 -0.00256 -1.00876 D32 1.01724 0.00000 -0.00206 -0.00072 -0.00277 1.01447 D33 -0.00007 0.00000 0.00017 -0.00024 -0.00007 -0.00015 D34 3.14137 0.00000 0.00010 -0.00011 0.00000 3.14137 D35 3.14151 0.00000 -0.00018 0.00015 -0.00003 3.14147 D36 -0.00024 0.00000 -0.00024 0.00028 0.00004 -0.00020 D37 -0.00696 0.00001 0.00237 0.00112 0.00349 -0.00348 D38 -2.12942 0.00002 0.00258 0.00114 0.00372 -2.12570 D39 2.11462 0.00000 0.00281 0.00110 0.00390 2.11852 D40 -1.99869 0.00000 0.00224 0.00121 0.00345 -1.99524 D41 2.16204 0.00002 0.00245 0.00123 0.00368 2.16572 D42 0.12289 -0.00001 0.00268 0.00119 0.00386 0.12675 D43 0.00730 -0.00001 -0.00235 -0.00117 -0.00352 0.00378 D44 2.13008 -0.00003 -0.00229 -0.00137 -0.00367 2.12641 D45 -2.11380 -0.00002 -0.00249 -0.00140 -0.00389 -2.11768 D46 -1.98470 -0.00001 -0.00229 -0.00114 -0.00342 -1.98813 D47 0.13807 -0.00003 -0.00223 -0.00134 -0.00357 0.13450 D48 2.17738 -0.00002 -0.00243 -0.00136 -0.00379 2.17359 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.008249 0.001800 NO RMS Displacement 0.002170 0.001200 NO Predicted change in Energy=-2.692526D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.749623 0.010323 0.179212 2 6 0 -2.511549 -0.647861 0.201186 3 6 0 -1.339106 0.097182 0.094181 4 6 0 -1.401308 1.508981 -0.035883 5 6 0 -2.635176 2.155678 -0.056580 6 6 0 -3.810824 1.398982 0.051792 7 1 0 -4.667877 -0.569935 0.262216 8 1 0 -2.469172 -1.730807 0.301153 9 1 0 -2.688362 3.238236 -0.155848 10 1 0 -4.776828 1.902365 0.036078 11 16 0 1.131956 0.904315 -0.065801 12 6 0 -0.085095 2.200065 -0.143545 13 6 0 0.033130 -0.484811 0.104647 14 8 0 1.911129 1.050391 1.144128 15 8 0 1.821603 0.817683 -1.334313 16 1 0 -0.010270 2.792299 -1.079230 17 1 0 0.048634 2.951594 0.662381 18 1 0 0.167439 -1.229673 -0.707110 19 1 0 0.224429 -1.061336 1.033556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402326 0.000000 3 C 2.413580 1.393255 0.000000 4 C 2.794070 2.437376 1.419141 0.000000 5 C 2.429020 2.818077 2.437198 1.393226 0.000000 6 C 1.395836 2.428992 2.793899 2.413619 1.402313 7 H 1.089394 2.158599 3.399117 3.883456 3.415036 8 H 2.164707 1.088375 2.159034 3.427849 3.906443 9 H 3.414376 3.906468 3.427715 2.158987 1.088400 10 H 2.157652 3.415027 3.883297 3.399127 2.158570 11 S 4.968810 3.969340 2.604459 2.604600 3.969544 12 C 4.281110 3.757286 2.459913 1.490504 2.551949 13 C 3.815748 2.551723 1.490589 2.460196 3.757397 14 O 5.835830 4.830453 3.546128 3.546120 4.830346 15 O 5.829335 4.825120 3.542570 3.542734 4.825527 16 H 4.827611 4.441910 3.225889 2.161126 2.888119 17 H 4.828176 4.441094 3.224336 2.161258 2.890194 18 H 4.203157 2.887989 2.161548 3.226722 4.442797 19 H 4.203742 2.889528 2.160840 3.223856 4.440149 6 7 8 9 10 6 C 0.000000 7 H 2.157650 0.000000 8 H 3.414350 2.486653 0.000000 9 H 2.164692 4.312241 4.994825 0.000000 10 H 1.089406 2.485011 4.312248 2.486579 0.000000 11 S 4.968863 5.993253 4.477348 4.477737 5.993348 12 C 3.815880 5.370235 4.618801 2.802668 4.704598 13 C 4.281057 4.704417 2.802255 4.619032 5.370196 14 O 5.835705 6.832755 5.256681 5.256607 6.832452 15 O 5.829531 6.825521 5.251695 5.252394 6.825965 16 H 4.202946 5.898932 5.330117 2.867695 4.975537 17 H 4.204621 5.899727 5.328668 2.871030 4.977773 18 H 4.828285 4.975453 2.866958 5.331201 5.899811 19 H 4.827038 4.977057 2.870555 5.327791 5.898395 11 12 13 14 15 11 S 0.000000 12 C 1.779389 0.000000 13 C 1.779366 2.698914 0.000000 14 O 1.446505 2.639084 2.638986 0.000000 15 O 1.446457 2.639016 2.639268 2.490950 0.000000 16 H 2.428210 1.109886 3.484667 3.416041 2.705538 17 H 2.428001 1.110043 3.481406 2.704725 3.418154 18 H 2.428060 3.484893 1.109869 3.415586 2.705792 19 H 2.428164 3.481108 1.109887 2.704917 3.418842 16 17 18 19 16 H 0.000000 17 H 1.749872 0.000000 18 H 4.043058 4.401433 0.000000 19 H 4.401075 4.033892 1.749716 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 -3.112163 -0.697997 -0.001280 2 6 0 -1.903469 -1.409035 0.000180 3 6 0 -0.698612 -0.709409 0.001734 4 6 0 -0.698636 0.709733 0.001659 5 6 0 -1.903643 1.409042 0.000540 6 6 0 -3.112224 0.697838 -0.000843 7 1 0 -4.055642 -1.242628 -0.002991 8 1 0 -1.908787 -2.497397 0.000259 9 1 0 -1.909160 2.497428 0.000763 10 1 0 -4.055768 1.242382 -0.001504 11 16 0 1.807385 -0.000055 -0.000800 12 6 0 0.647610 1.349440 0.002280 13 6 0 0.647557 -1.349473 0.003260 14 8 0 2.546658 0.000301 1.242523 15 8 0 2.539294 -0.000261 -1.248417 16 1 0 0.780885 2.021043 -0.871239 17 1 0 0.781888 2.017405 0.878630 18 1 0 0.781400 -2.022014 -0.869428 19 1 0 0.780893 -2.016486 0.880279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274332 0.6758792 0.6000163 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9559921297 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 0.000170 -0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644831180 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000341 0.000026286 -0.000012421 2 6 -0.000008155 0.000073581 0.000012269 3 6 -0.000000539 -0.000102573 -0.000023849 4 6 -0.000002469 -0.000011710 -0.000009973 5 6 0.000005502 -0.000008702 0.000013613 6 6 -0.000012697 -0.000029005 0.000011017 7 1 -0.000013084 -0.000000432 0.000017480 8 1 0.000012733 -0.000019496 -0.000009602 9 1 0.000009916 0.000012364 -0.000006183 10 1 -0.000011379 -0.000003071 -0.000010966 11 16 0.000096628 0.000022225 0.000021083 12 6 -0.000010425 0.000117987 0.000054211 13 6 -0.000037973 -0.000018947 -0.000003376 14 8 -0.000018650 -0.000001027 -0.000028632 15 8 -0.000001331 -0.000014755 0.000024043 16 1 0.000005884 -0.000025620 -0.000046238 17 1 -0.000016415 -0.000046926 -0.000001461 18 1 -0.000031014 0.000020184 -0.000055408 19 1 0.000033126 0.000009637 0.000054392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117987 RMS 0.000033976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048737 RMS 0.000017216 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 12 13 14 15 16 17 18 19 DE= -5.13D-07 DEPred=-2.69D-07 R= 1.91D+00 Trust test= 1.91D+00 RLast= 1.57D-02 DXMaxT set to 3.00D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00145 0.00641 0.01396 0.01492 0.02068 Eigenvalues --- 0.02075 0.02156 0.02168 0.02202 0.02269 Eigenvalues --- 0.03069 0.05061 0.05999 0.06853 0.07207 Eigenvalues --- 0.07546 0.08239 0.09131 0.09404 0.09802 Eigenvalues --- 0.10909 0.15978 0.15999 0.16004 0.16138 Eigenvalues --- 0.20554 0.21106 0.22000 0.23496 0.24069 Eigenvalues --- 0.24663 0.28284 0.29028 0.33564 0.33719 Eigenvalues --- 0.33728 0.33736 0.34690 0.35904 0.36586 Eigenvalues --- 0.37126 0.37240 0.38859 0.40151 0.42294 Eigenvalues --- 0.43970 0.45595 0.46462 0.49356 0.55879 Eigenvalues --- 0.62799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.69721336D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.82234 -0.84307 -0.46445 0.47467 0.01051 Iteration 1 RMS(Cart)= 0.00184359 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65001 0.00001 -0.00002 0.00005 0.00002 2.65003 R2 2.63775 -0.00003 -0.00007 0.00003 -0.00003 2.63772 R3 2.05866 0.00001 0.00004 0.00000 0.00005 2.05870 R4 2.63287 -0.00002 -0.00003 0.00000 -0.00003 2.63284 R5 2.05673 0.00002 0.00000 0.00004 0.00004 2.05677 R6 2.68179 0.00002 0.00013 -0.00006 0.00007 2.68186 R7 2.81681 -0.00001 -0.00003 -0.00006 -0.00009 2.81671 R8 2.63281 0.00001 -0.00001 0.00001 0.00000 2.63281 R9 2.81665 0.00002 0.00003 -0.00004 -0.00001 2.81663 R10 2.64999 0.00002 -0.00003 0.00006 0.00003 2.65002 R11 2.05678 0.00001 0.00001 0.00002 0.00003 2.05681 R12 2.05868 0.00001 0.00005 0.00000 0.00004 2.05872 R13 3.36256 0.00004 -0.00003 0.00007 0.00004 3.36259 R14 3.36252 0.00005 -0.00012 0.00009 -0.00002 3.36249 R15 2.73350 -0.00003 0.00008 -0.00012 -0.00005 2.73345 R16 2.73341 -0.00002 0.00004 -0.00001 0.00003 2.73344 R17 2.09738 0.00003 0.00015 -0.00003 0.00013 2.09751 R18 2.09768 -0.00003 0.00006 -0.00011 -0.00005 2.09762 R19 2.09735 0.00002 0.00024 -0.00007 0.00016 2.09751 R20 2.09738 0.00005 0.00018 -0.00004 0.00014 2.09752 A1 2.10259 0.00000 0.00002 -0.00002 -0.00001 2.10258 A2 2.08631 0.00001 0.00006 -0.00001 0.00004 2.08636 A3 2.09428 -0.00001 -0.00008 0.00004 -0.00004 2.09424 A4 2.08376 0.00003 0.00003 0.00005 0.00007 2.08383 A5 2.09766 0.00000 0.00006 -0.00002 0.00005 2.09771 A6 2.10177 -0.00003 -0.00009 -0.00003 -0.00012 2.10165 A7 2.09687 -0.00002 -0.00004 -0.00003 -0.00007 2.09679 A8 2.17167 0.00005 0.00012 0.00004 0.00017 2.17184 A9 2.01465 -0.00002 -0.00008 -0.00001 -0.00010 2.01455 A10 2.09665 0.00000 -0.00002 0.00003 0.00001 2.09666 A11 2.01437 0.00002 0.00006 0.00002 0.00008 2.01445 A12 2.17216 -0.00002 -0.00004 -0.00005 -0.00009 2.17208 A13 2.08386 0.00001 0.00002 0.00001 0.00003 2.08390 A14 2.10170 -0.00002 -0.00008 -0.00001 -0.00009 2.10161 A15 2.09762 0.00001 0.00006 0.00000 0.00006 2.09768 A16 2.10265 -0.00001 0.00000 -0.00004 -0.00004 2.10261 A17 2.09427 0.00000 -0.00006 0.00003 -0.00003 2.09424 A18 2.08627 0.00001 0.00006 0.00000 0.00006 2.08633 A19 1.72167 -0.00003 0.00009 -0.00010 -0.00001 1.72165 A20 1.90862 0.00000 -0.00006 0.00005 -0.00001 1.90861 A21 1.90888 -0.00001 -0.00023 0.00006 -0.00016 1.90872 A22 2.07461 0.00000 0.00006 -0.00004 0.00002 2.07463 A23 1.83713 0.00000 -0.00008 0.00004 -0.00005 1.83709 A24 1.94748 0.00000 -0.00009 -0.00008 -0.00016 1.94732 A25 1.94749 -0.00001 0.00016 -0.00010 0.00006 1.94755 A26 1.95982 -0.00002 -0.00016 -0.00007 -0.00022 1.95960 A27 1.95939 0.00000 0.00015 -0.00002 0.00013 1.95952 A28 1.81594 0.00003 0.00002 0.00021 0.00024 1.81617 A29 1.83695 0.00003 0.00003 0.00006 0.00009 1.83703 A30 1.94798 -0.00003 -0.00023 -0.00013 -0.00036 1.94763 A31 1.94697 0.00001 0.00027 -0.00001 0.00026 1.94723 A32 1.95967 0.00000 0.00016 -0.00015 0.00002 1.95969 A33 1.95979 -0.00004 -0.00025 0.00002 -0.00024 1.95955 A34 1.81591 0.00004 0.00002 0.00021 0.00022 1.81613 A35 3.98324 0.00000 0.00000 0.00000 0.00001 3.98324 A36 3.98350 0.00000 -0.00016 0.00002 -0.00015 3.98335 A37 4.07543 -0.00002 -0.00001 -0.00009 -0.00010 4.07533 A38 4.07526 -0.00001 -0.00002 0.00002 0.00000 4.07526 D1 -0.00028 0.00000 0.00003 0.00000 0.00003 -0.00025 D2 3.14114 0.00001 -0.00020 0.00034 0.00014 3.14128 D3 3.14107 0.00001 0.00020 -0.00006 0.00014 3.14121 D4 -0.00069 0.00001 -0.00003 0.00029 0.00025 -0.00044 D5 0.00043 -0.00001 -0.00006 -0.00016 -0.00022 0.00021 D6 -3.14108 -0.00001 -0.00019 -0.00007 -0.00027 -3.14135 D7 -3.14092 -0.00001 -0.00023 -0.00010 -0.00033 -3.14125 D8 0.00075 -0.00001 -0.00036 -0.00002 -0.00038 0.00038 D9 -0.00014 0.00000 0.00015 0.00007 0.00023 0.00008 D10 -3.14150 0.00000 -0.00005 0.00008 0.00003 -3.14147 D11 -3.14156 0.00000 0.00039 -0.00027 0.00011 -3.14145 D12 0.00026 -0.00001 0.00018 -0.00027 -0.00008 0.00018 D13 0.00042 -0.00001 -0.00032 0.00002 -0.00030 0.00012 D14 -3.14076 -0.00001 -0.00033 -0.00013 -0.00046 -3.14122 D15 -3.14138 0.00000 -0.00014 0.00002 -0.00012 -3.14150 D16 0.00062 -0.00001 -0.00014 -0.00014 -0.00028 0.00034 D17 3.13830 0.00001 0.00195 0.00053 0.00247 3.14077 D18 1.00808 0.00001 0.00186 0.00074 0.00260 1.01068 D19 -1.01510 -0.00001 0.00181 0.00058 0.00239 -1.01271 D20 -0.00307 0.00001 0.00175 0.00053 0.00228 -0.00079 D21 -2.13329 0.00001 0.00166 0.00075 0.00241 -2.13088 D22 2.12671 -0.00002 0.00162 0.00058 0.00220 2.12891 D23 -0.00028 0.00000 0.00029 -0.00018 0.00011 -0.00017 D24 3.14129 0.00000 0.00019 0.00004 0.00023 3.14152 D25 3.14087 0.00001 0.00030 -0.00001 0.00029 3.14115 D26 -0.00075 0.00001 0.00020 0.00020 0.00040 -0.00035 D27 0.00216 0.00000 -0.00154 -0.00033 -0.00187 0.00029 D28 2.13240 -0.00002 -0.00184 -0.00043 -0.00227 2.13013 D29 -2.12756 0.00001 -0.00177 -0.00027 -0.00204 -2.12959 D30 -3.13900 0.00000 -0.00155 -0.00049 -0.00204 -3.14104 D31 -1.00876 -0.00002 -0.00184 -0.00059 -0.00243 -1.01120 D32 1.01447 0.00000 -0.00177 -0.00043 -0.00221 1.01226 D33 -0.00015 0.00000 -0.00010 0.00025 0.00015 0.00000 D34 3.14137 0.00000 0.00003 0.00016 0.00020 3.14156 D35 3.14147 0.00000 0.00000 0.00003 0.00003 3.14150 D36 -0.00020 0.00000 0.00013 -0.00005 0.00008 -0.00012 D37 -0.00348 0.00000 0.00225 0.00056 0.00281 -0.00066 D38 -2.12570 0.00001 0.00250 0.00067 0.00317 -2.12253 D39 2.11852 -0.00001 0.00247 0.00046 0.00293 2.12145 D40 -1.99524 0.00000 0.00208 0.00063 0.00271 -1.99253 D41 2.16572 0.00001 0.00233 0.00074 0.00307 2.16879 D42 0.12675 -0.00001 0.00231 0.00052 0.00283 0.12958 D43 0.00378 0.00000 -0.00232 -0.00063 -0.00295 0.00083 D44 2.12641 -0.00003 -0.00248 -0.00084 -0.00332 2.12309 D45 -2.11768 -0.00001 -0.00252 -0.00066 -0.00318 -2.12087 D46 -1.98813 0.00000 -0.00229 -0.00067 -0.00297 -1.99109 D47 0.13450 -0.00003 -0.00246 -0.00088 -0.00334 0.13117 D48 2.17359 -0.00001 -0.00250 -0.00070 -0.00320 2.17039 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.006833 0.001800 NO RMS Displacement 0.001844 0.001200 NO Predicted change in Energy=-1.762001D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.749627 0.010451 0.180311 2 6 0 -2.511573 -0.647819 0.201559 3 6 0 -1.339115 0.097025 0.093578 4 6 0 -1.401304 1.508861 -0.036475 5 6 0 -2.635138 2.155641 -0.056533 6 6 0 -3.810814 1.399068 0.052597 7 1 0 -4.667906 -0.569687 0.264215 8 1 0 -2.469151 -1.730774 0.301625 9 1 0 -2.688209 3.238200 -0.156006 10 1 0 -4.776832 1.902482 0.037201 11 16 0 1.132024 0.904503 -0.064124 12 6 0 -0.085160 2.199985 -0.144630 13 6 0 0.033098 -0.484914 0.103156 14 8 0 1.908139 1.050541 1.147743 15 8 0 1.824831 0.818150 -1.330951 16 1 0 -0.009976 2.790342 -1.081551 17 1 0 0.048027 2.952986 0.659972 18 1 0 0.167310 -1.227975 -0.710384 19 1 0 0.224504 -1.063396 1.030915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402337 0.000000 3 C 2.413626 1.393237 0.000000 4 C 2.794075 2.437340 1.419177 0.000000 5 C 2.428995 2.818025 2.437234 1.393224 0.000000 6 C 1.395819 2.428984 2.793975 2.413655 1.402329 7 H 1.089420 2.158658 3.399187 3.883486 3.415030 8 H 2.164764 1.088396 2.158961 3.427805 3.906411 9 H 3.414394 3.906430 3.427730 2.158941 1.088415 10 H 2.157640 3.415032 3.883395 3.399199 2.158640 11 S 4.968862 3.969393 2.604499 2.604566 3.969498 12 C 4.281118 3.757301 2.459998 1.490498 2.551885 13 C 3.815803 2.551778 1.490541 2.460111 3.757328 14 O 5.833355 4.828410 3.544730 3.544692 4.828343 15 O 5.831884 4.827219 3.543989 3.544107 4.827457 16 H 4.827534 4.441318 3.225135 2.161058 2.888769 17 H 4.828122 4.441563 3.225132 2.161272 2.889380 18 H 4.203503 2.888708 2.161318 3.225674 4.441857 19 H 4.203616 2.889056 2.161036 3.224760 4.440978 6 7 8 9 10 6 C 0.000000 7 H 2.157633 0.000000 8 H 3.414379 2.486774 0.000000 9 H 2.164756 4.312284 4.994809 0.000000 10 H 1.089427 2.484958 4.312292 2.486728 0.000000 11 S 4.968890 5.993348 4.477378 4.477585 5.993397 12 C 3.815871 5.370270 4.618812 2.802478 4.704610 13 C 4.281076 4.704526 2.802286 4.618902 5.370236 14 O 5.833288 6.830090 5.254740 5.254715 6.829930 15 O 5.831995 6.828343 5.253627 5.254014 6.828584 16 H 4.203369 5.898914 5.329279 2.868823 4.976225 17 H 4.204072 5.899650 5.329372 2.869522 4.977014 18 H 4.827937 4.976194 2.868431 5.329920 5.899422 19 H 4.827486 4.976670 2.869326 5.328827 5.898919 11 12 13 14 15 11 S 0.000000 12 C 1.779408 0.000000 13 C 1.779353 2.698901 0.000000 14 O 1.446480 2.639070 2.639046 0.000000 15 O 1.446474 2.639108 2.639118 2.490958 0.000000 16 H 2.428108 1.109953 3.483201 3.416991 2.705227 17 H 2.428095 1.110015 3.482732 2.705039 3.417357 18 H 2.428124 3.483494 1.109955 3.416834 2.705384 19 H 2.428029 3.482449 1.109961 2.704996 3.417553 16 17 18 19 16 H 0.000000 17 H 1.750063 0.000000 18 H 4.039315 4.401424 0.000000 19 H 4.400998 4.037333 1.749994 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 -3.112205 -0.697958 -0.000398 2 6 0 -1.903509 -1.409017 0.000089 3 6 0 -0.698607 -0.709504 0.000459 4 6 0 -0.698613 0.709673 0.000446 5 6 0 -1.903605 1.409007 0.000213 6 6 0 -3.112239 0.697861 -0.000211 7 1 0 -4.055739 -1.242549 -0.001051 8 1 0 -1.908789 -2.497400 0.000231 9 1 0 -1.908996 2.497409 0.000274 10 1 0 -4.055806 1.242410 -0.000364 11 16 0 1.807397 -0.000027 -0.000199 12 6 0 0.647585 1.349465 0.000358 13 6 0 0.647573 -1.349435 0.000841 14 8 0 2.543769 0.000205 1.244815 15 8 0 2.542186 -0.000207 -1.246142 16 1 0 0.781032 2.019326 -0.874556 17 1 0 0.781590 2.019009 0.875507 18 1 0 0.781298 -2.019988 -0.873503 19 1 0 0.781134 -2.018324 0.876491 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274634 0.6758733 0.6000147 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9557426157 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000145 0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645115797 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001570 0.000013829 -0.000005139 2 6 -0.000006514 0.000043816 -0.000000125 3 6 -0.000015278 -0.000037024 -0.000004089 4 6 -0.000025513 -0.000018492 -0.000002876 5 6 0.000002772 -0.000006930 -0.000000935 6 6 -0.000008530 -0.000015585 0.000006168 7 1 0.000001535 0.000000574 0.000010236 8 1 0.000002242 -0.000011945 -0.000006153 9 1 0.000001021 0.000005406 0.000000765 10 1 0.000002946 -0.000002460 -0.000004588 11 16 0.000087462 0.000021330 -0.000004703 12 6 0.000001412 0.000100115 0.000008442 13 6 -0.000013975 -0.000074701 0.000018749 14 8 -0.000006798 -0.000004020 -0.000021467 15 8 -0.000007011 -0.000000500 0.000025154 16 1 0.000004975 -0.000021167 -0.000013082 17 1 -0.000011784 -0.000044439 -0.000003232 18 1 -0.000013383 0.000034254 -0.000017870 19 1 0.000005990 0.000017940 0.000014746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100115 RMS 0.000025182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052167 RMS 0.000011503 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 12 13 14 15 16 17 18 19 20 DE= -2.85D-07 DEPred=-1.76D-07 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.32D-02 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00136 0.00629 0.01388 0.01490 0.02006 Eigenvalues --- 0.02080 0.02154 0.02166 0.02177 0.02283 Eigenvalues --- 0.03101 0.05050 0.05870 0.06468 0.06869 Eigenvalues --- 0.07252 0.08153 0.09147 0.09398 0.09650 Eigenvalues --- 0.10940 0.15923 0.15999 0.16002 0.16169 Eigenvalues --- 0.20624 0.21118 0.22001 0.23076 0.23718 Eigenvalues --- 0.24282 0.28048 0.29015 0.33549 0.33719 Eigenvalues --- 0.33726 0.33748 0.35005 0.36053 0.36596 Eigenvalues --- 0.37135 0.37239 0.39326 0.40994 0.42295 Eigenvalues --- 0.42921 0.45750 0.46464 0.49121 0.55327 Eigenvalues --- 0.63700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.83618057D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.67104 -0.81544 -0.30344 0.69510 -0.24725 Iteration 1 RMS(Cart)= 0.00059643 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65003 0.00000 0.00000 -0.00002 -0.00001 2.65002 R2 2.63772 -0.00002 0.00000 -0.00004 -0.00005 2.63767 R3 2.05870 0.00000 0.00003 -0.00003 0.00000 2.05871 R4 2.63284 -0.00001 -0.00002 -0.00001 -0.00003 2.63281 R5 2.05677 0.00001 0.00005 0.00000 0.00005 2.05682 R6 2.68186 0.00000 0.00007 -0.00004 0.00003 2.68189 R7 2.81671 0.00002 -0.00005 0.00005 0.00001 2.81672 R8 2.63281 0.00000 0.00000 0.00000 0.00000 2.63281 R9 2.81663 0.00003 0.00003 0.00006 0.00008 2.81672 R10 2.65002 0.00000 0.00001 -0.00001 0.00000 2.65002 R11 2.05681 0.00001 0.00002 0.00000 0.00002 2.05683 R12 2.05872 0.00000 0.00002 -0.00003 -0.00001 2.05871 R13 3.36259 0.00003 0.00012 0.00003 0.00015 3.36274 R14 3.36249 0.00005 0.00013 0.00007 0.00020 3.36269 R15 2.73345 -0.00002 -0.00005 0.00001 -0.00004 2.73341 R16 2.73344 -0.00003 0.00000 -0.00005 -0.00005 2.73339 R17 2.09751 0.00000 0.00005 -0.00005 0.00000 2.09751 R18 2.09762 -0.00003 -0.00012 -0.00001 -0.00012 2.09750 R19 2.09751 -0.00001 0.00002 -0.00003 -0.00001 2.09750 R20 2.09752 0.00000 0.00009 -0.00008 0.00001 2.09753 A1 2.10258 0.00000 -0.00001 0.00000 -0.00001 2.10258 A2 2.08636 0.00000 0.00001 -0.00001 -0.00001 2.08635 A3 2.09424 0.00000 0.00000 0.00001 0.00001 2.09426 A4 2.08383 0.00001 0.00007 0.00001 0.00008 2.08391 A5 2.09771 -0.00001 0.00002 -0.00003 -0.00001 2.09770 A6 2.10165 -0.00001 -0.00009 0.00003 -0.00007 2.10158 A7 2.09679 -0.00002 -0.00008 -0.00001 -0.00009 2.09670 A8 2.17184 0.00002 0.00014 -0.00002 0.00012 2.17197 A9 2.01455 -0.00001 -0.00006 0.00002 -0.00003 2.01452 A10 2.09666 0.00000 0.00002 0.00000 0.00002 2.09668 A11 2.01445 0.00001 0.00009 -0.00002 0.00007 2.01452 A12 2.17208 -0.00001 -0.00011 0.00001 -0.00009 2.17198 A13 2.08390 0.00000 0.00003 0.00000 0.00002 2.08392 A14 2.10161 0.00000 -0.00007 0.00003 -0.00003 2.10157 A15 2.09768 0.00000 0.00004 -0.00003 0.00001 2.09769 A16 2.10261 0.00000 -0.00003 0.00000 -0.00003 2.10258 A17 2.09424 0.00000 0.00000 0.00001 0.00002 2.09426 A18 2.08633 0.00000 0.00003 -0.00001 0.00002 2.08635 A19 1.72165 -0.00002 -0.00003 -0.00002 -0.00004 1.72161 A20 1.90861 0.00001 0.00001 0.00004 0.00006 1.90867 A21 1.90872 0.00001 -0.00003 -0.00001 -0.00004 1.90867 A22 2.07463 -0.00001 0.00004 -0.00002 0.00002 2.07465 A23 1.83709 0.00001 -0.00005 0.00002 -0.00003 1.83706 A24 1.94732 0.00000 -0.00003 0.00004 0.00001 1.94733 A25 1.94755 -0.00001 -0.00009 -0.00006 -0.00014 1.94741 A26 1.95960 -0.00001 -0.00020 0.00002 -0.00018 1.95942 A27 1.95952 -0.00001 0.00001 -0.00008 -0.00007 1.95945 A28 1.81617 0.00002 0.00036 0.00005 0.00041 1.81658 A29 1.83703 0.00002 0.00004 -0.00001 0.00004 1.83707 A30 1.94763 -0.00002 -0.00021 -0.00004 -0.00025 1.94738 A31 1.94723 0.00000 0.00011 0.00002 0.00013 1.94736 A32 1.95969 -0.00001 -0.00008 -0.00010 -0.00018 1.95950 A33 1.95955 -0.00001 -0.00024 0.00007 -0.00017 1.95939 A34 1.81613 0.00002 0.00036 0.00006 0.00041 1.81655 A35 3.98324 0.00000 0.00005 0.00003 0.00008 3.98332 A36 3.98335 0.00000 0.00001 -0.00003 -0.00002 3.98333 A37 4.07533 -0.00001 -0.00010 0.00002 -0.00008 4.07525 A38 4.07526 -0.00001 0.00006 -0.00003 0.00003 4.07529 D1 -0.00025 0.00000 0.00011 0.00010 0.00021 -0.00004 D2 3.14128 0.00000 0.00026 -0.00005 0.00021 3.14149 D3 3.14121 0.00001 0.00021 0.00013 0.00034 3.14155 D4 -0.00044 0.00000 0.00035 -0.00002 0.00034 -0.00010 D5 0.00021 0.00000 -0.00019 0.00000 -0.00019 0.00002 D6 -3.14135 0.00000 -0.00025 0.00002 -0.00023 -3.14158 D7 -3.14125 0.00000 -0.00029 -0.00003 -0.00032 -3.14157 D8 0.00038 0.00000 -0.00035 -0.00001 -0.00036 0.00002 D9 0.00008 0.00000 0.00005 -0.00010 -0.00005 0.00003 D10 -3.14147 0.00000 -0.00006 -0.00004 -0.00010 -3.14157 D11 -3.14145 0.00000 -0.00009 0.00005 -0.00005 -3.14150 D12 0.00018 0.00000 -0.00020 0.00011 -0.00009 0.00009 D13 0.00012 0.00000 -0.00014 0.00000 -0.00014 -0.00001 D14 -3.14122 0.00000 -0.00031 0.00000 -0.00031 -3.14153 D15 -3.14150 0.00000 -0.00004 -0.00006 -0.00010 3.14159 D16 0.00034 0.00000 -0.00021 -0.00006 -0.00027 0.00007 D17 3.14077 0.00000 0.00067 0.00015 0.00082 3.14159 D18 1.01068 0.00001 0.00086 0.00030 0.00116 1.01184 D19 -1.01271 -0.00001 0.00048 0.00024 0.00071 -1.01200 D20 -0.00079 0.00000 0.00057 0.00020 0.00078 -0.00001 D21 -2.13088 0.00001 0.00075 0.00036 0.00111 -2.12976 D22 2.12891 -0.00001 0.00037 0.00030 0.00067 2.12958 D23 -0.00017 0.00000 0.00006 0.00010 0.00016 0.00000 D24 3.14152 0.00000 0.00012 -0.00006 0.00006 3.14158 D25 3.14115 0.00000 0.00025 0.00011 0.00035 3.14150 D26 -0.00035 0.00000 0.00031 -0.00006 0.00025 -0.00010 D27 0.00029 0.00000 -0.00027 -0.00012 -0.00038 -0.00009 D28 2.13013 -0.00001 -0.00056 -0.00006 -0.00062 2.12952 D29 -2.12959 0.00001 -0.00019 -0.00001 -0.00020 -2.12979 D30 -3.14104 0.00000 -0.00045 -0.00012 -0.00057 3.14158 D31 -1.01120 -0.00001 -0.00074 -0.00006 -0.00080 -1.01199 D32 1.01226 0.00001 -0.00037 -0.00001 -0.00038 1.01188 D33 0.00000 0.00000 0.00011 -0.00011 0.00000 0.00000 D34 3.14156 0.00000 0.00016 -0.00012 0.00004 -3.14159 D35 3.14150 0.00000 0.00004 0.00006 0.00010 -3.14158 D36 -0.00012 0.00000 0.00009 0.00005 0.00014 0.00002 D37 -0.00066 0.00000 0.00053 0.00021 0.00074 0.00007 D38 -2.12253 0.00000 0.00071 0.00014 0.00085 -2.12168 D39 2.12145 -0.00001 0.00039 0.00011 0.00050 2.12195 D40 -1.99253 0.00000 0.00059 0.00016 0.00075 -1.99178 D41 2.16879 0.00000 0.00078 0.00008 0.00086 2.16964 D42 0.12958 -0.00001 0.00045 0.00006 0.00051 0.13009 D43 0.00083 0.00000 -0.00063 -0.00024 -0.00087 -0.00004 D44 2.12309 -0.00001 -0.00090 -0.00035 -0.00125 2.12184 D45 -2.12087 0.00000 -0.00066 -0.00030 -0.00096 -2.12182 D46 -1.99109 0.00000 -0.00065 -0.00019 -0.00084 -1.99193 D47 0.13117 -0.00001 -0.00092 -0.00030 -0.00122 0.12995 D48 2.17039 0.00000 -0.00068 -0.00025 -0.00093 2.16947 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002301 0.001800 NO RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-4.100679D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.749660 0.010525 0.180765 2 6 0 -2.511625 -0.647780 0.201690 3 6 0 -1.339126 0.096920 0.093367 4 6 0 -1.401322 1.508765 -0.036776 5 6 0 -2.635139 2.155577 -0.056739 6 6 0 -3.810838 1.399092 0.052771 7 1 0 -4.667920 -0.569558 0.265267 8 1 0 -2.469222 -1.730758 0.301785 9 1 0 -2.688156 3.238138 -0.156339 10 1 0 -4.776836 1.902534 0.037415 11 16 0 1.132128 0.904596 -0.063602 12 6 0 -0.085190 2.200009 -0.144908 13 6 0 0.033102 -0.484995 0.102694 14 8 0 1.907321 1.050516 1.148845 15 8 0 1.825845 0.818392 -1.329908 16 1 0 -0.009756 2.789813 -1.082159 17 1 0 0.047659 2.953126 0.659549 18 1 0 0.167255 -1.227231 -0.711602 19 1 0 0.224609 -1.064012 1.030102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402331 0.000000 3 C 2.413664 1.393221 0.000000 4 C 2.794053 2.437278 1.419194 0.000000 5 C 2.428952 2.817951 2.437263 1.393223 0.000000 6 C 1.395794 2.428953 2.794040 2.413672 1.402330 7 H 1.089422 2.158650 3.399207 3.883467 3.415003 8 H 2.164771 1.088420 2.158925 3.427760 3.906362 9 H 3.414368 3.906367 3.427753 2.158928 1.088425 10 H 2.157623 3.415006 3.883455 3.399213 2.158648 11 S 4.968996 3.969532 2.604626 2.604632 3.969547 12 C 4.281150 3.757342 2.460105 1.490542 2.551860 13 C 3.815878 2.551850 1.490544 2.460102 3.757333 14 O 5.832683 4.827877 3.544404 3.544405 4.827892 15 O 5.832755 4.827950 3.544471 3.544490 4.827981 16 H 4.827660 4.441246 3.225022 2.161104 2.889011 17 H 4.827812 4.441407 3.225159 2.161157 2.889042 18 H 4.203639 2.888991 2.161142 3.225135 4.441356 19 H 4.203667 2.889030 2.161134 3.225068 4.441299 6 7 8 9 10 6 C 0.000000 7 H 2.157620 0.000000 8 H 3.414367 2.486763 0.000000 9 H 2.164771 4.312281 4.994771 0.000000 10 H 1.089423 2.484959 4.312283 2.486757 0.000000 11 S 4.969002 5.993483 4.477535 4.477565 5.993491 12 C 3.815888 5.370304 4.618882 2.802370 4.704602 13 C 4.281139 4.704592 2.802354 4.618881 5.370294 14 O 5.832686 6.829286 5.254248 5.254294 6.829287 15 O 5.832770 6.829346 5.254349 5.254393 6.829373 16 H 4.203617 5.899104 5.329150 2.869141 4.976521 17 H 4.203713 5.899276 5.329302 2.869075 4.976600 18 H 4.827739 4.976518 2.869060 5.329278 5.899194 19 H 4.827721 4.976575 2.869097 5.329196 5.899176 11 12 13 14 15 11 S 0.000000 12 C 1.779485 0.000000 13 C 1.779459 2.698990 0.000000 14 O 1.446459 2.639172 2.639114 0.000000 15 O 1.446446 2.639156 2.639146 2.490931 0.000000 16 H 2.428045 1.109955 3.482827 3.417267 2.705053 17 H 2.428064 1.109949 3.482955 2.705121 3.417159 18 H 2.428079 3.482936 1.109950 3.417195 2.705142 19 H 2.428002 3.482880 1.109965 2.704967 3.417169 16 17 18 19 16 H 0.000000 17 H 1.750290 0.000000 18 H 4.037981 4.401107 0.000000 19 H 4.400971 4.038071 1.750276 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 -3.112271 -0.697910 -0.000029 2 6 0 -1.903589 -1.408980 -0.000013 3 6 0 -0.698635 -0.709586 -0.000005 4 6 0 -0.698638 0.709608 0.000027 5 6 0 -1.903611 1.408971 0.000035 6 6 0 -3.112281 0.697884 0.000006 7 1 0 -4.055809 -1.242497 -0.000074 8 1 0 -1.908894 -2.497387 0.000054 9 1 0 -1.908938 2.497383 0.000075 10 1 0 -4.055827 1.242461 0.000008 11 16 0 1.807469 0.000004 -0.000004 12 6 0 0.647557 1.349511 -0.000053 13 6 0 0.647567 -1.349478 -0.000017 14 8 0 2.542974 -0.000017 1.245498 15 8 0 2.543074 -0.000003 -1.245433 16 1 0 0.781191 2.018924 -0.875283 17 1 0 0.781294 2.019116 0.875007 18 1 0 0.781235 -2.019057 -0.875110 19 1 0 0.781273 -2.018955 0.875166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274958 0.6758473 0.5999958 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9542203005 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 0.000043 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645194384 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007224 -0.000000093 0.000000050 2 6 0.000006345 0.000004510 0.000003687 3 6 -0.000003124 0.000004642 0.000000383 4 6 -0.000008425 -0.000007858 -0.000003523 5 6 0.000009166 0.000001634 0.000001778 6 6 -0.000007411 -0.000000853 -0.000000327 7 1 0.000001310 -0.000000737 0.000000889 8 1 -0.000001061 -0.000003551 -0.000003124 9 1 -0.000001013 0.000000954 -0.000000639 10 1 0.000001633 0.000000321 -0.000000175 11 16 0.000023343 0.000005590 0.000006750 12 6 0.000001829 0.000023041 -0.000004901 13 6 -0.000001002 -0.000033144 0.000011003 14 8 -0.000002932 0.000000822 -0.000013912 15 8 0.000001776 0.000001589 0.000004466 16 1 -0.000001095 -0.000009032 0.000002916 17 1 -0.000003626 -0.000012261 0.000000830 18 1 -0.000002653 0.000013797 -0.000001594 19 1 -0.000005835 0.000010630 -0.000004558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033144 RMS 0.000008092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016272 RMS 0.000003809 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 12 13 14 15 16 17 18 19 20 21 DE= -7.86D-08 DEPred=-4.10D-08 R= 1.92D+00 Trust test= 1.92D+00 RLast= 4.20D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00143 0.00612 0.01378 0.01513 0.01928 Eigenvalues --- 0.02095 0.02137 0.02158 0.02169 0.02300 Eigenvalues --- 0.03146 0.04764 0.05064 0.06163 0.06867 Eigenvalues --- 0.07247 0.08143 0.09145 0.09417 0.09890 Eigenvalues --- 0.11020 0.15981 0.15999 0.16002 0.16260 Eigenvalues --- 0.20577 0.20707 0.22001 0.22853 0.23963 Eigenvalues --- 0.24213 0.27286 0.28570 0.33587 0.33719 Eigenvalues --- 0.33726 0.33769 0.35436 0.35941 0.36374 Eigenvalues --- 0.36896 0.37244 0.37505 0.39989 0.42330 Eigenvalues --- 0.42622 0.45832 0.46476 0.48451 0.53900 Eigenvalues --- 0.63395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.46423219D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.35957 -0.34015 -0.22800 0.33831 -0.12973 Iteration 1 RMS(Cart)= 0.00006663 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65002 0.00001 0.00001 0.00001 0.00001 2.65003 R2 2.63767 0.00000 -0.00001 0.00001 0.00000 2.63767 R3 2.05871 0.00000 -0.00001 0.00000 0.00000 2.05870 R4 2.63281 0.00000 -0.00001 0.00000 0.00000 2.63280 R5 2.05682 0.00000 0.00002 0.00000 0.00002 2.05683 R6 2.68189 -0.00001 -0.00003 0.00001 -0.00002 2.68187 R7 2.81672 0.00000 0.00000 0.00001 0.00001 2.81673 R8 2.63281 0.00000 0.00000 -0.00001 -0.00001 2.63280 R9 2.81672 0.00000 0.00002 0.00000 0.00002 2.81673 R10 2.65002 0.00001 0.00001 0.00000 0.00002 2.65004 R11 2.05683 0.00000 0.00001 0.00000 0.00000 2.05683 R12 2.05871 0.00000 -0.00001 0.00000 -0.00001 2.05870 R13 3.36274 0.00001 0.00005 0.00000 0.00005 3.36279 R14 3.36269 0.00002 0.00008 0.00001 0.00009 3.36278 R15 2.73341 -0.00001 -0.00003 -0.00001 -0.00004 2.73337 R16 2.73339 0.00000 -0.00003 0.00002 -0.00001 2.73338 R17 2.09751 -0.00001 -0.00002 -0.00001 -0.00004 2.09748 R18 2.09750 -0.00001 -0.00005 0.00001 -0.00004 2.09746 R19 2.09750 -0.00001 -0.00004 0.00001 -0.00003 2.09747 R20 2.09753 -0.00001 -0.00003 -0.00002 -0.00004 2.09748 A1 2.10258 0.00000 -0.00001 0.00000 -0.00001 2.10257 A2 2.08635 0.00000 -0.00001 0.00000 -0.00001 2.08634 A3 2.09426 0.00000 0.00002 0.00000 0.00002 2.09428 A4 2.08391 0.00000 0.00003 -0.00001 0.00002 2.08393 A5 2.09770 0.00000 -0.00002 0.00000 -0.00002 2.09768 A6 2.10158 0.00000 -0.00001 0.00001 0.00000 2.10158 A7 2.09670 0.00000 -0.00002 0.00001 -0.00002 2.09669 A8 2.17197 0.00000 0.00002 -0.00001 0.00001 2.17198 A9 2.01452 0.00000 0.00000 0.00000 0.00000 2.01452 A10 2.09668 0.00000 0.00001 0.00000 0.00001 2.09669 A11 2.01452 0.00000 0.00001 0.00000 0.00001 2.01453 A12 2.17198 0.00000 -0.00002 0.00000 -0.00002 2.17196 A13 2.08392 0.00000 0.00001 0.00000 0.00000 2.08393 A14 2.10157 0.00000 0.00000 0.00000 0.00001 2.10158 A15 2.09769 0.00000 -0.00001 0.00000 -0.00001 2.09768 A16 2.10258 0.00000 -0.00001 0.00000 -0.00001 2.10257 A17 2.09426 0.00000 0.00001 0.00000 0.00002 2.09428 A18 2.08635 0.00000 0.00000 -0.00001 -0.00001 2.08634 A19 1.72161 -0.00001 -0.00005 0.00001 -0.00004 1.72157 A20 1.90867 0.00000 0.00002 -0.00001 0.00000 1.90867 A21 1.90867 0.00000 0.00001 0.00000 0.00000 1.90868 A22 2.07465 -0.00001 -0.00002 -0.00001 -0.00003 2.07463 A23 1.83706 0.00001 0.00002 0.00000 0.00002 1.83707 A24 1.94733 0.00000 0.00001 -0.00001 0.00000 1.94733 A25 1.94741 0.00000 -0.00008 -0.00001 -0.00008 1.94732 A26 1.95942 0.00000 -0.00003 0.00000 -0.00003 1.95939 A27 1.95945 0.00000 -0.00005 0.00000 -0.00005 1.95940 A28 1.81658 0.00001 0.00013 0.00002 0.00014 1.81673 A29 1.83707 0.00000 0.00002 -0.00001 0.00001 1.83708 A30 1.94738 0.00000 -0.00005 -0.00001 -0.00006 1.94732 A31 1.94736 0.00000 -0.00001 -0.00001 -0.00002 1.94734 A32 1.95950 0.00000 -0.00009 -0.00001 -0.00010 1.95941 A33 1.95939 0.00000 -0.00001 0.00001 0.00000 1.95939 A34 1.81655 0.00001 0.00013 0.00003 0.00016 1.81671 A35 3.98332 0.00000 0.00000 -0.00002 -0.00002 3.98330 A36 3.98333 0.00000 -0.00001 -0.00001 -0.00002 3.98330 A37 4.07525 0.00000 -0.00003 0.00002 -0.00001 4.07525 A38 4.07529 0.00000 -0.00002 -0.00002 -0.00003 4.07526 D1 -0.00004 0.00000 0.00006 -0.00002 0.00004 0.00000 D2 3.14149 0.00000 0.00011 0.00000 0.00011 -3.14159 D3 3.14155 0.00000 0.00007 -0.00002 0.00005 -3.14158 D4 -0.00010 0.00000 0.00012 0.00000 0.00012 0.00001 D5 0.00002 0.00000 -0.00006 0.00003 -0.00002 0.00000 D6 -3.14158 0.00000 -0.00004 0.00000 -0.00003 3.14157 D7 -3.14157 0.00000 -0.00007 0.00003 -0.00004 3.14158 D8 0.00002 0.00000 -0.00005 0.00000 -0.00005 -0.00003 D9 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 D10 -3.14157 0.00000 -0.00002 0.00002 0.00000 -3.14157 D11 -3.14150 0.00000 -0.00008 -0.00003 -0.00010 3.14159 D12 0.00009 0.00000 -0.00007 -0.00001 -0.00007 0.00001 D13 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 D14 -3.14153 0.00000 -0.00006 -0.00001 -0.00006 -3.14159 D15 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14157 D16 0.00007 0.00000 -0.00007 -0.00002 -0.00009 -0.00002 D17 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D18 1.01184 0.00000 0.00011 0.00003 0.00014 1.01198 D19 -1.01200 0.00000 -0.00001 0.00000 -0.00001 -1.01201 D20 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 D21 -2.12976 0.00000 0.00012 0.00005 0.00017 -2.12959 D22 2.12958 0.00000 0.00000 0.00002 0.00002 2.12960 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14158 0.00000 -0.00001 0.00001 0.00001 3.14158 D25 3.14150 0.00000 0.00006 0.00002 0.00008 3.14159 D26 -0.00010 0.00000 0.00005 0.00004 0.00009 -0.00001 D27 -0.00009 0.00000 0.00009 0.00001 0.00010 0.00001 D28 2.12952 0.00000 0.00007 0.00000 0.00008 2.12959 D29 -2.12979 0.00000 0.00019 0.00002 0.00020 -2.12959 D30 3.14158 0.00000 0.00003 -0.00001 0.00002 -3.14158 D31 -1.01199 0.00000 0.00001 -0.00002 0.00000 -1.01200 D32 1.01188 0.00000 0.00013 0.00000 0.00012 1.01201 D33 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00001 D34 -3.14159 0.00000 0.00001 0.00001 0.00002 -3.14157 D35 -3.14158 0.00000 0.00004 -0.00004 0.00000 -3.14158 D36 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00003 D37 0.00007 0.00000 -0.00008 0.00000 -0.00007 0.00000 D38 -2.12168 0.00000 -0.00008 0.00001 -0.00007 -2.12175 D39 2.12195 0.00000 -0.00019 -0.00001 -0.00019 2.12176 D40 -1.99178 0.00000 -0.00008 -0.00002 -0.00010 -1.99188 D41 2.16964 0.00000 -0.00009 -0.00001 -0.00009 2.16955 D42 0.13009 0.00000 -0.00019 -0.00003 -0.00022 0.12987 D43 -0.00004 0.00000 0.00005 -0.00002 0.00003 -0.00001 D44 2.12184 0.00000 -0.00005 -0.00004 -0.00009 2.12176 D45 -2.12182 0.00000 0.00005 0.00000 0.00005 -2.12177 D46 -1.99193 0.00000 0.00004 -0.00002 0.00003 -1.99191 D47 0.12995 0.00000 -0.00005 -0.00004 -0.00009 0.12986 D48 2.16947 0.00000 0.00005 0.00000 0.00005 2.16951 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000290 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-5.083088D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4192 -DE/DX = 0.0 ! ! R7 R(3,13) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R9 R(4,12) 1.4905 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0894 -DE/DX = 0.0 ! ! R13 R(11,12) 1.7795 -DE/DX = 0.0 ! ! R14 R(11,13) 1.7795 -DE/DX = 0.0 ! ! R15 R(11,14) 1.4465 -DE/DX = 0.0 ! ! R16 R(11,15) 1.4464 -DE/DX = 0.0 ! ! R17 R(12,16) 1.11 -DE/DX = 0.0 ! ! R18 R(12,17) 1.1099 -DE/DX = 0.0 ! ! R19 R(13,18) 1.11 -DE/DX = 0.0 ! ! R20 R(13,19) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4688 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.5391 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9921 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3994 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1891 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.4115 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1322 -DE/DX = 0.0 ! ! A8 A(2,3,13) 124.4445 -DE/DX = 0.0 ! ! A9 A(4,3,13) 115.4233 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1309 -DE/DX = 0.0 ! ! A11 A(3,4,12) 115.4236 -DE/DX = 0.0 ! ! A12 A(5,4,12) 124.4455 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.4112 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1888 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4688 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.9922 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.539 -DE/DX = 0.0 ! ! A19 A(12,11,13) 98.6411 -DE/DX = 0.0 ! ! A20 A(12,11,14) 109.3585 -DE/DX = 0.0 ! ! A21 A(13,11,15) 109.3589 -DE/DX = 0.0 ! ! A22 A(14,11,15) 118.869 -DE/DX = 0.0 ! ! A23 A(4,12,11) 105.2556 -DE/DX = 0.0 ! ! A24 A(4,12,16) 111.5735 -DE/DX = 0.0 ! ! A25 A(4,12,17) 111.5781 -DE/DX = 0.0 ! ! A26 A(11,12,16) 112.2666 -DE/DX = 0.0 ! ! A27 A(11,12,17) 112.2684 -DE/DX = 0.0 ! ! A28 A(16,12,17) 104.0824 -DE/DX = 0.0 ! ! A29 A(3,13,11) 105.2564 -DE/DX = 0.0 ! ! A30 A(3,13,18) 111.5767 -DE/DX = 0.0 ! ! A31 A(3,13,19) 111.5752 -DE/DX = 0.0 ! ! A32 A(11,13,18) 112.2713 -DE/DX = 0.0 ! ! A33 A(11,13,19) 112.2646 -DE/DX = 0.0 ! ! A34 A(18,13,19) 104.0804 -DE/DX = 0.0 ! ! A35 L(12,11,15,14,-1) 228.2275 -DE/DX = 0.0 ! ! A36 L(13,11,14,15,-1) 228.2279 -DE/DX = 0.0 ! ! A37 L(12,11,15,14,-2) 233.4948 -DE/DX = 0.0 ! ! A38 L(13,11,14,15,-2) 233.497 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0021 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0057 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0023 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.006 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0011 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0009 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0013 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0012 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0019 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) -179.9987 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0056 -DE/DX = 0.0 ! ! D12 D(8,2,3,13) 0.005 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0008 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -179.9964 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 179.9998 -DE/DX = 0.0 ! ! D16 D(13,3,4,12) 0.0042 -DE/DX = 0.0 ! ! D17 D(2,3,13,11) 179.9999 -DE/DX = 0.0 ! ! D18 D(2,3,13,18) 57.9741 -DE/DX = 0.0 ! ! D19 D(2,3,13,19) -57.9833 -DE/DX = 0.0 ! ! D20 D(4,3,13,11) -0.0007 -DE/DX = 0.0 ! ! D21 D(4,3,13,18) -122.0265 -DE/DX = 0.0 ! ! D22 D(4,3,13,19) 122.0161 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.9991 -DE/DX = 0.0 ! ! D25 D(12,4,5,6) 179.9949 -DE/DX = 0.0 ! ! D26 D(12,4,5,9) -0.0058 -DE/DX = 0.0 ! ! D27 D(3,4,12,11) -0.0054 -DE/DX = 0.0 ! ! D28 D(3,4,12,16) 122.0124 -DE/DX = 0.0 ! ! D29 D(3,4,12,17) -122.028 -DE/DX = 0.0 ! ! D30 D(5,4,12,11) -180.0007 -DE/DX = 0.0 ! ! D31 D(5,4,12,16) -57.983 -DE/DX = 0.0 ! ! D32 D(5,4,12,17) 57.9767 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0001 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.9998 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.9992 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.001 -DE/DX = 0.0 ! ! D37 D(13,11,12,4) 0.0043 -DE/DX = 0.0 ! ! D38 D(13,11,12,16) -121.5635 -DE/DX = 0.0 ! ! D39 D(13,11,12,17) 121.5787 -DE/DX = 0.0 ! ! D40 D(14,11,12,4) -114.1208 -DE/DX = 0.0 ! ! D41 D(14,11,12,16) 124.3114 -DE/DX = 0.0 ! ! D42 D(14,11,12,17) 7.4537 -DE/DX = 0.0 ! ! D43 D(12,11,13,3) -0.0022 -DE/DX = 0.0 ! ! D44 D(12,11,13,18) 121.5727 -DE/DX = 0.0 ! ! D45 D(12,11,13,19) -121.5715 -DE/DX = 0.0 ! ! D46 D(15,11,13,3) -114.1295 -DE/DX = 0.0 ! ! D47 D(15,11,13,18) 7.4455 -DE/DX = 0.0 ! ! D48 D(15,11,13,19) 124.3013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.749660 0.010525 0.180765 2 6 0 -2.511625 -0.647780 0.201690 3 6 0 -1.339126 0.096920 0.093367 4 6 0 -1.401322 1.508765 -0.036776 5 6 0 -2.635139 2.155577 -0.056739 6 6 0 -3.810838 1.399092 0.052771 7 1 0 -4.667920 -0.569558 0.265267 8 1 0 -2.469222 -1.730758 0.301785 9 1 0 -2.688156 3.238138 -0.156339 10 1 0 -4.776836 1.902534 0.037415 11 16 0 1.132128 0.904596 -0.063602 12 6 0 -0.085190 2.200009 -0.144908 13 6 0 0.033102 -0.484995 0.102694 14 8 0 1.907321 1.050516 1.148845 15 8 0 1.825845 0.818392 -1.329908 16 1 0 -0.009756 2.789813 -1.082159 17 1 0 0.047659 2.953126 0.659549 18 1 0 0.167255 -1.227231 -0.711602 19 1 0 0.224609 -1.064012 1.030102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402331 0.000000 3 C 2.413664 1.393221 0.000000 4 C 2.794053 2.437278 1.419194 0.000000 5 C 2.428952 2.817951 2.437263 1.393223 0.000000 6 C 1.395794 2.428953 2.794040 2.413672 1.402330 7 H 1.089422 2.158650 3.399207 3.883467 3.415003 8 H 2.164771 1.088420 2.158925 3.427760 3.906362 9 H 3.414368 3.906367 3.427753 2.158928 1.088425 10 H 2.157623 3.415006 3.883455 3.399213 2.158648 11 S 4.968996 3.969532 2.604626 2.604632 3.969547 12 C 4.281150 3.757342 2.460105 1.490542 2.551860 13 C 3.815878 2.551850 1.490544 2.460102 3.757333 14 O 5.832683 4.827877 3.544404 3.544405 4.827892 15 O 5.832755 4.827950 3.544471 3.544490 4.827981 16 H 4.827660 4.441246 3.225022 2.161104 2.889011 17 H 4.827812 4.441407 3.225159 2.161157 2.889042 18 H 4.203639 2.888991 2.161142 3.225135 4.441356 19 H 4.203667 2.889030 2.161134 3.225068 4.441299 6 7 8 9 10 6 C 0.000000 7 H 2.157620 0.000000 8 H 3.414367 2.486763 0.000000 9 H 2.164771 4.312281 4.994771 0.000000 10 H 1.089423 2.484959 4.312283 2.486757 0.000000 11 S 4.969002 5.993483 4.477535 4.477565 5.993491 12 C 3.815888 5.370304 4.618882 2.802370 4.704602 13 C 4.281139 4.704592 2.802354 4.618881 5.370294 14 O 5.832686 6.829286 5.254248 5.254294 6.829287 15 O 5.832770 6.829346 5.254349 5.254393 6.829373 16 H 4.203617 5.899104 5.329150 2.869141 4.976521 17 H 4.203713 5.899276 5.329302 2.869075 4.976600 18 H 4.827739 4.976518 2.869060 5.329278 5.899194 19 H 4.827721 4.976575 2.869097 5.329196 5.899176 11 12 13 14 15 11 S 0.000000 12 C 1.779485 0.000000 13 C 1.779459 2.698990 0.000000 14 O 1.446459 2.639172 2.639114 0.000000 15 O 1.446446 2.639156 2.639146 2.490931 0.000000 16 H 2.428045 1.109955 3.482827 3.417267 2.705053 17 H 2.428064 1.109949 3.482955 2.705121 3.417159 18 H 2.428079 3.482936 1.109950 3.417195 2.705142 19 H 2.428002 3.482880 1.109965 2.704967 3.417169 16 17 18 19 16 H 0.000000 17 H 1.750290 0.000000 18 H 4.037981 4.401107 0.000000 19 H 4.400971 4.038071 1.750276 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 -3.112271 -0.697910 -0.000029 2 6 0 -1.903589 -1.408980 -0.000013 3 6 0 -0.698635 -0.709586 -0.000005 4 6 0 -0.698638 0.709608 0.000027 5 6 0 -1.903611 1.408971 0.000035 6 6 0 -3.112281 0.697884 0.000006 7 1 0 -4.055809 -1.242497 -0.000074 8 1 0 -1.908894 -2.497387 0.000054 9 1 0 -1.908938 2.497383 0.000075 10 1 0 -4.055827 1.242461 0.000008 11 16 0 1.807469 0.000004 -0.000004 12 6 0 0.647557 1.349511 -0.000053 13 6 0 0.647567 -1.349478 -0.000017 14 8 0 2.542974 -0.000017 1.245498 15 8 0 2.543074 -0.000003 -1.245433 16 1 0 0.781191 2.018924 -0.875283 17 1 0 0.781294 2.019116 0.875007 18 1 0 0.781235 -2.019057 -0.875110 19 1 0 0.781273 -2.018955 0.875166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274958 0.6758473 0.5999958 ********************************************************************** 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 -- -1.17793 -1.11935 -1.04469 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59573 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54854 -0.53902 -0.53414 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42112 -0.40653 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02410 0.07691 0.09668 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16961 0.17226 Alpha virt. eigenvalues -- 0.17725 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21494 0.32223 0.32732 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137211 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169650 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956964 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956969 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169647 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137214 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848855 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842475 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848854 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.555537 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.797133 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.797147 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.924212 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.924202 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772866 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772866 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772862 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.772860 Mulliken charges: 1 1 C -0.137211 2 C -0.169650 3 C 0.043036 4 C 0.043031 5 C -0.169647 6 C -0.137214 7 H 0.151145 8 H 0.157525 9 H 0.157525 10 H 0.151146 11 S 2.444463 12 C -0.797133 13 C -0.797147 14 O -0.924212 15 O -0.924202 16 H 0.227134 17 H 0.227134 18 H 0.227138 19 H 0.227140 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013935 2 C -0.012125 3 C 0.043036 4 C 0.043031 5 C -0.012123 6 C 0.013932 11 S 2.444463 12 C -0.342865 13 C -0.342870 14 O -0.924212 15 O -0.924202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5824 Y= 0.0000 Z= -0.0003 Tot= 5.5824 N-N= 3.409542203005D+02 E-N=-6.097505714678D+02 KE=-3.445630750113D+01 1|1| IMPERIAL COLLEGE-CHWS-107|FOpt|RPM6|ZDO|C8H8O2S1|WLT113|15-Feb-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||WLT_ex ercise 3_cheletropic product_opt||0,1|C,-3.7496596897,0.0105253627,0.1 807651858|C,-2.5116252933,-0.647779687,0.2016901704|C,-1.3391262294,0. 0969195659,0.0933674585|C,-1.4013222032,1.5087646432,-0.0367763421|C,- 2.6351393328,2.155576692,-0.0567393315|C,-3.8108379645,1.3990917714,0. 0527705014|H,-4.6679200796,-0.5695578581,0.2652669728|H,-2.4692218689, -1.7307577142,0.3017854548|H,-2.6881561078,3.2381378785,-0.1563389223| H,-4.7768358512,1.9025342672,0.0374147045|S,1.1321277095,0.9045960854, -0.0636016168|C,-0.085189568,2.2000089439,-0.1449080413|C,0.0331020252 ,-0.4849948374,0.102694195|O,1.9073208313,1.0505161745,1.1488450405|O, 1.8258448085,0.818391504,-1.3299079907|H,-0.0097555731,2.7898132419,-1 .0821592418|H,0.047659352,2.9531264922,0.6595490004|H,0.167255235,-1.2 272307063,-0.7116022662|H,0.2246090102,-1.0640117299,1.0301022886||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.1016452|RMSD=5.237e-009|RMSF=8.0 92e-006|Dipole=-2.1929879,-0.0891852,0.0804055|PG=C01 [X(C8H8O2S1)]||@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 18:38:24 2017. 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic product_opt.chk" -------------------------------------- WLT_exercise 3_cheletropic product_opt -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.7496596897,0.0105253627,0.1807651858 C,0,-2.5116252933,-0.647779687,0.2016901704 C,0,-1.3391262294,0.0969195659,0.0933674585 C,0,-1.4013222032,1.5087646432,-0.0367763421 C,0,-2.6351393328,2.155576692,-0.0567393315 C,0,-3.8108379645,1.3990917714,0.0527705014 H,0,-4.6679200796,-0.5695578581,0.2652669728 H,0,-2.4692218689,-1.7307577142,0.3017854548 H,0,-2.6881561078,3.2381378785,-0.1563389223 H,0,-4.7768358512,1.9025342672,0.0374147045 S,0,1.1321277095,0.9045960854,-0.0636016168 C,0,-0.085189568,2.2000089439,-0.1449080413 C,0,0.0331020252,-0.4849948374,0.102694195 O,0,1.9073208313,1.0505161745,1.1488450405 O,0,1.8258448085,0.818391504,-1.3299079907 H,0,-0.0097555731,2.7898132419,-1.0821592418 H,0,0.047659352,2.9531264922,0.6595490004 H,0,0.167255235,-1.2272307063,-0.7116022662 H,0,0.2246090102,-1.0640117299,1.0301022886 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3958 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4192 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.4905 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.7795 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.4465 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.4464 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.11 calculate D2E/DX2 analytically ! ! R18 R(12,17) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(13,18) 1.11 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.11 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4688 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.5391 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9921 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.3994 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1891 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.4115 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1322 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 124.4445 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 115.4233 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1309 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 115.4236 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 124.4455 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.4 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.4112 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.1888 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4688 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.9922 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.539 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 98.6411 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 109.3585 calculate D2E/DX2 analytically ! ! A21 A(13,11,15) 109.3589 calculate D2E/DX2 analytically ! ! A22 A(14,11,15) 118.869 calculate D2E/DX2 analytically ! ! A23 A(4,12,11) 105.2556 calculate D2E/DX2 analytically ! ! A24 A(4,12,16) 111.5735 calculate D2E/DX2 analytically ! ! A25 A(4,12,17) 111.5781 calculate D2E/DX2 analytically ! ! A26 A(11,12,16) 112.2666 calculate D2E/DX2 analytically ! ! A27 A(11,12,17) 112.2684 calculate D2E/DX2 analytically ! ! A28 A(16,12,17) 104.0824 calculate D2E/DX2 analytically ! ! A29 A(3,13,11) 105.2564 calculate D2E/DX2 analytically ! ! A30 A(3,13,18) 111.5767 calculate D2E/DX2 analytically ! ! A31 A(3,13,19) 111.5752 calculate D2E/DX2 analytically ! ! A32 A(11,13,18) 112.2713 calculate D2E/DX2 analytically ! ! A33 A(11,13,19) 112.2646 calculate D2E/DX2 analytically ! ! A34 A(18,13,19) 104.0804 calculate D2E/DX2 analytically ! ! A35 L(12,11,15,14,-1) 228.2275 calculate D2E/DX2 analytically ! ! A36 L(13,11,14,15,-1) 228.2279 calculate D2E/DX2 analytically ! ! A37 L(12,11,15,14,-2) 233.4948 calculate D2E/DX2 analytically ! ! A38 L(13,11,14,15,-2) 233.497 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0021 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9943 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9977 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.006 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0011 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9991 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9987 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0012 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0019 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) -179.9987 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.9944 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,13) 0.005 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0008 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) -179.9964 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) 179.9998 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,12) 0.0042 calculate D2E/DX2 analytically ! ! D17 D(2,3,13,11) 179.9999 calculate D2E/DX2 analytically ! ! D18 D(2,3,13,18) 57.9741 calculate D2E/DX2 analytically ! ! D19 D(2,3,13,19) -57.9833 calculate D2E/DX2 analytically ! ! D20 D(4,3,13,11) -0.0007 calculate D2E/DX2 analytically ! ! D21 D(4,3,13,18) -122.0265 calculate D2E/DX2 analytically ! ! D22 D(4,3,13,19) 122.0161 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0002 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.9991 calculate D2E/DX2 analytically ! ! D25 D(12,4,5,6) 179.9949 calculate D2E/DX2 analytically ! ! D26 D(12,4,5,9) -0.0058 calculate D2E/DX2 analytically ! ! D27 D(3,4,12,11) -0.0054 calculate D2E/DX2 analytically ! ! D28 D(3,4,12,16) 122.0124 calculate D2E/DX2 analytically ! ! D29 D(3,4,12,17) -122.028 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,11) 179.9993 calculate D2E/DX2 analytically ! ! D31 D(5,4,12,16) -57.983 calculate D2E/DX2 analytically ! ! D32 D(5,4,12,17) 57.9767 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0001 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.9998 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.9992 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.001 calculate D2E/DX2 analytically ! ! D37 D(13,11,12,4) 0.0043 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,16) -121.5635 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,17) 121.5787 calculate D2E/DX2 analytically ! ! D40 D(14,11,12,4) -114.1208 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,16) 124.3114 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,17) 7.4537 calculate D2E/DX2 analytically ! ! D43 D(12,11,13,3) -0.0022 calculate D2E/DX2 analytically ! ! D44 D(12,11,13,18) 121.5727 calculate D2E/DX2 analytically ! ! D45 D(12,11,13,19) -121.5715 calculate D2E/DX2 analytically ! ! D46 D(15,11,13,3) -114.1295 calculate D2E/DX2 analytically ! ! D47 D(15,11,13,18) 7.4455 calculate D2E/DX2 analytically ! ! D48 D(15,11,13,19) 124.3013 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 -3.749660 0.010525 0.180765 2 6 0 -2.511625 -0.647780 0.201690 3 6 0 -1.339126 0.096920 0.093367 4 6 0 -1.401322 1.508765 -0.036776 5 6 0 -2.635139 2.155577 -0.056739 6 6 0 -3.810838 1.399092 0.052771 7 1 0 -4.667920 -0.569558 0.265267 8 1 0 -2.469222 -1.730758 0.301785 9 1 0 -2.688156 3.238138 -0.156339 10 1 0 -4.776836 1.902534 0.037415 11 16 0 1.132128 0.904596 -0.063602 12 6 0 -0.085190 2.200009 -0.144908 13 6 0 0.033102 -0.484995 0.102694 14 8 0 1.907321 1.050516 1.148845 15 8 0 1.825845 0.818392 -1.329908 16 1 0 -0.009756 2.789813 -1.082159 17 1 0 0.047659 2.953126 0.659549 18 1 0 0.167255 -1.227231 -0.711602 19 1 0 0.224609 -1.064012 1.030102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402331 0.000000 3 C 2.413664 1.393221 0.000000 4 C 2.794053 2.437278 1.419194 0.000000 5 C 2.428952 2.817951 2.437263 1.393223 0.000000 6 C 1.395794 2.428953 2.794040 2.413672 1.402330 7 H 1.089422 2.158650 3.399207 3.883467 3.415003 8 H 2.164771 1.088420 2.158925 3.427760 3.906362 9 H 3.414368 3.906367 3.427753 2.158928 1.088425 10 H 2.157623 3.415006 3.883455 3.399213 2.158648 11 S 4.968996 3.969532 2.604626 2.604632 3.969547 12 C 4.281150 3.757342 2.460105 1.490542 2.551860 13 C 3.815878 2.551850 1.490544 2.460102 3.757333 14 O 5.832683 4.827877 3.544404 3.544405 4.827892 15 O 5.832755 4.827950 3.544471 3.544490 4.827981 16 H 4.827660 4.441246 3.225022 2.161104 2.889011 17 H 4.827812 4.441407 3.225159 2.161157 2.889042 18 H 4.203639 2.888991 2.161142 3.225135 4.441356 19 H 4.203667 2.889030 2.161134 3.225068 4.441299 6 7 8 9 10 6 C 0.000000 7 H 2.157620 0.000000 8 H 3.414367 2.486763 0.000000 9 H 2.164771 4.312281 4.994771 0.000000 10 H 1.089423 2.484959 4.312283 2.486757 0.000000 11 S 4.969002 5.993483 4.477535 4.477565 5.993491 12 C 3.815888 5.370304 4.618882 2.802370 4.704602 13 C 4.281139 4.704592 2.802354 4.618881 5.370294 14 O 5.832686 6.829286 5.254248 5.254294 6.829287 15 O 5.832770 6.829346 5.254349 5.254393 6.829373 16 H 4.203617 5.899104 5.329150 2.869141 4.976521 17 H 4.203713 5.899276 5.329302 2.869075 4.976600 18 H 4.827739 4.976518 2.869060 5.329278 5.899194 19 H 4.827721 4.976575 2.869097 5.329196 5.899176 11 12 13 14 15 11 S 0.000000 12 C 1.779485 0.000000 13 C 1.779459 2.698990 0.000000 14 O 1.446459 2.639172 2.639114 0.000000 15 O 1.446446 2.639156 2.639146 2.490931 0.000000 16 H 2.428045 1.109955 3.482827 3.417267 2.705053 17 H 2.428064 1.109949 3.482955 2.705121 3.417159 18 H 2.428079 3.482936 1.109950 3.417195 2.705142 19 H 2.428002 3.482880 1.109965 2.704967 3.417169 16 17 18 19 16 H 0.000000 17 H 1.750290 0.000000 18 H 4.037981 4.401107 0.000000 19 H 4.400971 4.038071 1.750276 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 -3.112271 -0.697910 -0.000029 2 6 0 -1.903589 -1.408980 -0.000013 3 6 0 -0.698635 -0.709586 -0.000005 4 6 0 -0.698638 0.709608 0.000027 5 6 0 -1.903611 1.408971 0.000035 6 6 0 -3.112281 0.697884 0.000006 7 1 0 -4.055809 -1.242497 -0.000074 8 1 0 -1.908894 -2.497387 0.000054 9 1 0 -1.908938 2.497383 0.000075 10 1 0 -4.055827 1.242461 0.000008 11 16 0 1.807469 0.000004 -0.000004 12 6 0 0.647557 1.349511 -0.000053 13 6 0 0.647567 -1.349478 -0.000017 14 8 0 2.542974 -0.000017 1.245498 15 8 0 2.543074 -0.000003 -1.245433 16 1 0 0.781191 2.018924 -0.875283 17 1 0 0.781294 2.019116 0.875007 18 1 0 0.781235 -2.019057 -0.875110 19 1 0 0.781273 -2.018955 0.875166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274958 0.6758473 0.5999958 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9542203005 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Cheletropic\WLT_exercise 3_cheletropic product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645194380 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 26 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17793 -1.11935 -1.04469 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59573 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54854 -0.53902 -0.53414 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42112 -0.40653 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02410 0.07691 0.09668 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16961 0.17226 Alpha virt. eigenvalues -- 0.17725 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21494 0.32223 0.32732 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137211 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169650 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956964 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956969 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169647 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137214 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848855 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842475 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848854 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.555537 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.797133 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.797147 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.924212 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.924202 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772866 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772866 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772862 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.772860 Mulliken charges: 1 1 C -0.137211 2 C -0.169650 3 C 0.043036 4 C 0.043031 5 C -0.169647 6 C -0.137214 7 H 0.151145 8 H 0.157525 9 H 0.157525 10 H 0.151146 11 S 2.444463 12 C -0.797133 13 C -0.797147 14 O -0.924212 15 O -0.924202 16 H 0.227134 17 H 0.227134 18 H 0.227138 19 H 0.227140 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013935 2 C -0.012125 3 C 0.043036 4 C 0.043031 5 C -0.012123 6 C 0.013932 11 S 2.444463 12 C -0.342865 13 C -0.342870 14 O -0.924212 15 O -0.924202 APT charges: 1 1 C -0.187365 2 C -0.190060 3 C 0.135137 4 C 0.135126 5 C -0.190054 6 C -0.187371 7 H 0.190318 8 H 0.187808 9 H 0.187808 10 H 0.190319 11 S 3.461535 12 C -1.152627 13 C -1.152653 14 O -1.257626 15 O -1.257630 16 H 0.271847 17 H 0.271858 18 H 0.271860 19 H 0.271857 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002953 2 C -0.002252 3 C 0.135137 4 C 0.135126 5 C -0.002247 6 C 0.002948 11 S 3.461535 12 C -0.608923 13 C -0.608936 14 O -1.257626 15 O -1.257630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5824 Y= 0.0000 Z= -0.0003 Tot= 5.5824 N-N= 3.409542203005D+02 E-N=-6.097505714837D+02 KE=-3.445630749467D+01 Exact polarizability: 112.846 -0.001 89.453 0.000 0.000 42.432 Approx polarizability: 83.513 0.000 79.042 0.000 0.001 32.956 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 --- -1.8062 -1.1630 -0.2101 -0.0094 0.3782 0.7993 Low frequencies --- 51.6056 127.8606 230.4187 Diagonal vibrational polarizability: 47.8219000 41.0208070 108.6851643 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 51.6056 127.8606 230.4187 Red. masses -- 5.0471 3.8458 3.5029 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7739 0.0000 12.2138 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 2 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 3 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 4 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 5 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 6 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 7 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 8 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 9 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 11 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 12 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 13 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 14 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 15 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 16 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 17 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 18 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 19 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 4 5 6 A A A Frequencies -- 263.4375 298.7395 299.2912 Red. masses -- 3.2580 10.8267 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0000 13.1257 20.9337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.24 0.00 0.00 0.07 -0.16 0.00 2 6 0.00 0.00 0.02 0.21 -0.03 0.00 0.16 0.04 0.00 3 6 0.00 0.00 -0.03 0.17 -0.01 0.00 0.03 0.25 0.00 4 6 0.00 0.00 0.03 0.17 0.01 0.00 -0.03 0.25 0.00 5 6 0.00 0.00 -0.02 0.21 0.03 0.00 -0.16 0.04 0.00 6 6 0.00 0.00 -0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 7 1 0.00 0.00 0.09 0.22 0.02 0.00 0.14 -0.28 0.00 8 1 0.00 0.00 0.03 0.21 -0.03 0.00 0.38 0.04 0.00 9 1 0.00 0.00 -0.03 0.21 0.03 0.00 -0.37 0.04 0.00 10 1 0.00 0.00 -0.09 0.23 -0.02 0.00 -0.14 -0.28 0.00 11 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.18 0.08 0.12 0.00 0.05 0.16 0.00 13 6 0.00 0.00 -0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 14 8 0.00 0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 15 8 0.00 -0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 16 1 0.03 0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 17 1 -0.03 -0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 18 1 -0.03 0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 19 1 0.03 -0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.9695 403.9960 450.0318 Red. masses -- 2.6820 2.5575 6.7350 Frc consts -- 0.1669 0.2459 0.8037 IR Inten -- 7.9679 14.2627 151.1746 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.05 0.00 2 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.05 0.05 0.00 7 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 8 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 9 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 10 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 11 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 12 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 0.00 13 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 14 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 15 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 16 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 17 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 18 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 19 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9673 495.8750 535.1899 Red. masses -- 2.3522 12.6011 6.0898 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 151.6161 0.4668 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 2 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 3 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 4 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 5 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 6 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 7 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 8 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 9 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 10 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 11 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 13 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 14 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 15 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 16 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 17 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 18 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 19 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 13 14 15 A A A Frequencies -- 586.9494 637.9692 796.5452 Red. masses -- 6.5186 2.5558 1.1838 Frc consts -- 1.3231 0.6129 0.4425 IR Inten -- 22.9882 0.0000 43.7099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 2 6 0.00 0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 3 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 4 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 5 6 0.00 -0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 6 6 -0.20 -0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 7 1 -0.08 -0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 8 1 -0.01 0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 9 1 -0.01 -0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.11 0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 13 6 0.11 -0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 14 8 0.01 0.00 -0.09 0.00 -0.01 0.00 0.01 0.00 0.01 15 8 0.01 0.00 0.09 0.00 0.01 0.00 -0.01 0.00 0.01 16 1 0.16 0.21 0.02 0.18 0.22 0.15 0.06 0.09 0.06 17 1 0.16 0.21 -0.02 -0.18 -0.22 0.15 -0.06 -0.09 0.06 18 1 0.16 -0.21 0.02 -0.18 0.22 -0.15 0.06 -0.09 0.06 19 1 0.16 -0.21 -0.02 0.18 -0.22 -0.15 -0.06 0.09 0.06 16 17 18 A A A Frequencies -- 797.9521 824.5976 850.1091 Red. masses -- 4.5345 5.8577 6.3759 Frc consts -- 1.7011 2.3467 2.7148 IR Inten -- 38.4153 11.9767 198.7015 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 -0.28 -0.17 0.00 0.08 0.01 0.00 2 6 -0.03 -0.06 0.00 -0.05 0.24 0.00 0.05 0.01 0.00 3 6 -0.01 -0.01 0.00 0.09 0.05 0.00 0.00 0.02 0.00 4 6 -0.01 0.01 0.00 -0.09 0.05 0.00 0.00 0.02 0.00 5 6 -0.03 0.06 0.00 0.05 0.24 0.00 -0.05 0.01 0.00 6 6 0.03 0.01 0.00 0.28 -0.17 0.00 -0.08 0.01 0.00 7 1 -0.01 0.06 0.00 -0.30 -0.08 0.00 0.13 -0.09 0.00 8 1 -0.04 -0.06 0.00 0.15 0.22 0.00 0.10 0.01 0.00 9 1 -0.04 0.06 0.00 -0.15 0.22 0.00 -0.10 0.01 0.00 10 1 -0.01 -0.06 0.00 0.30 -0.08 0.00 -0.13 -0.09 0.00 11 16 0.12 0.00 0.00 0.00 0.04 0.00 0.00 0.25 0.00 12 6 -0.15 0.32 0.00 -0.13 -0.14 0.00 0.24 -0.30 0.00 13 6 -0.15 -0.32 0.00 0.13 -0.14 0.00 -0.24 -0.30 0.00 14 8 0.04 0.00 0.07 0.00 -0.02 0.00 0.00 -0.02 0.00 15 8 0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 -0.02 0.00 16 1 -0.26 0.32 0.02 -0.20 -0.13 -0.02 0.25 -0.27 -0.03 17 1 -0.26 0.32 -0.02 -0.20 -0.13 0.02 0.25 -0.27 0.03 18 1 -0.26 -0.32 0.02 0.20 -0.13 0.02 -0.25 -0.27 0.03 19 1 -0.26 -0.32 -0.02 0.20 -0.13 -0.02 -0.25 -0.27 -0.03 19 20 21 A A A Frequencies -- 874.6412 885.0651 900.2147 Red. masses -- 1.4865 2.9394 1.8409 Frc consts -- 0.6700 1.3566 0.8789 IR Inten -- 0.0000 11.8158 61.7215 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 2 6 0.00 0.00 0.06 0.08 0.17 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 0.06 0.03 0.11 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 -0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 -0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 6 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 7 1 0.00 0.00 -0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 8 1 0.00 0.00 -0.42 0.26 0.16 0.00 0.00 0.00 0.07 9 1 0.00 0.00 0.42 0.26 -0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 0.10 0.00 0.00 0.00 -0.29 11 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 13 6 0.00 0.00 -0.12 -0.17 0.08 0.00 0.00 0.00 0.15 14 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 16 1 0.06 -0.32 -0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 17 1 -0.07 0.32 -0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 18 1 -0.06 -0.32 0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 19 1 0.06 0.32 0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 22 23 24 A A A Frequencies -- 913.2342 956.4760 983.6263 Red. masses -- 1.4438 1.4839 1.6450 Frc consts -- 0.7095 0.7998 0.9377 IR Inten -- 0.0000 1.9728 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 3 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 4 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 6 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 7 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 8 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 9 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 10 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 11 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 13 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 14 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 15 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 16 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 17 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 18 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 19 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 25 26 27 A A A Frequencies -- 1028.4265 1036.0634 1052.4030 Red. masses -- 15.6039 1.2136 1.1908 Frc consts -- 9.7237 0.7676 0.7770 IR Inten -- 438.4026 93.1940 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 3 6 -0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 4 6 -0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 5 6 0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 6 6 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 8 1 -0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 9 1 -0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 10 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 13 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 14 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 15 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 16 1 0.11 0.07 0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 17 1 0.12 0.07 -0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 18 1 0.11 -0.07 0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 19 1 0.12 -0.07 -0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 28 29 30 A A A Frequencies -- 1076.2733 1136.9311 1146.4537 Red. masses -- 3.4475 1.4860 1.5242 Frc consts -- 2.3529 1.1317 1.1803 IR Inten -- 76.8501 16.4852 7.7218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 2 6 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 3 6 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 4 6 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 5 6 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 6 6 -0.06 -0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 7 1 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 8 1 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 9 1 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 10 1 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 11 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 13 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 14 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 17 1 0.00 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 18 1 0.00 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 19 1 0.00 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 31 32 33 A A A Frequencies -- 1185.7005 1204.2261 1209.1146 Red. masses -- 6.3945 1.1303 1.1623 Frc consts -- 5.2967 0.9657 1.0011 IR Inten -- 627.7778 130.9189 29.7934 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 7 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.07 -0.15 0.00 8 1 0.00 0.00 0.01 -0.24 -0.01 0.00 -0.11 -0.01 0.00 9 1 0.00 0.00 0.01 0.24 -0.01 0.00 -0.11 0.01 0.00 10 1 0.00 0.00 0.00 0.02 0.02 0.00 0.07 0.15 0.00 11 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.07 -0.04 0.06 0.00 0.05 -0.06 0.00 13 6 0.00 0.00 -0.07 0.04 0.06 0.00 0.05 0.06 0.00 14 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 -0.19 0.35 0.27 17 1 0.33 -0.26 0.09 0.18 -0.34 0.26 -0.19 0.35 -0.27 18 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 -0.19 -0.35 0.27 19 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 -0.19 -0.35 -0.27 34 35 36 A A A Frequencies -- 1219.2406 1232.4353 1246.4827 Red. masses -- 1.1974 1.2289 1.3706 Frc consts -- 1.0488 1.0998 1.2547 IR Inten -- 55.6821 119.7036 291.8170 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 2 6 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 3 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 4 6 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 5 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 6 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 7 1 0.15 -0.22 0.00 -0.25 0.44 0.00 -0.21 0.26 0.00 8 1 0.05 0.00 0.00 0.31 0.02 0.00 0.05 -0.04 0.00 9 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.05 0.04 0.00 10 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 -0.21 -0.26 0.00 11 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 12 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 13 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.40 -0.14 -0.18 0.14 0.16 0.16 -0.39 -0.09 -0.15 17 1 -0.40 -0.14 0.18 0.14 0.16 -0.16 -0.39 -0.09 0.15 18 1 0.40 -0.14 0.18 0.14 -0.16 0.16 -0.39 0.09 -0.15 19 1 0.40 -0.14 -0.18 0.14 -0.16 -0.16 -0.39 0.09 0.15 37 38 39 A A A Frequencies -- 1256.0986 1288.6404 1374.3481 Red. masses -- 1.9386 1.5779 3.9681 Frc consts -- 1.8021 1.5438 4.4159 IR Inten -- 51.9099 0.2395 58.1848 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 2 6 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 3 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 0.00 4 6 0.06 0.14 0.00 0.07 0.00 0.00 0.22 -0.01 0.00 5 6 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 6 6 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 7 1 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 8 1 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 9 1 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 10 1 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 11 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 13 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 14 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 15 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 16 1 -0.03 0.11 0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 17 1 -0.03 0.11 -0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 18 1 0.03 0.11 -0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 19 1 0.03 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 40 41 42 A A A Frequencies -- 1498.4007 1519.2165 1642.0337 Red. masses -- 5.1521 5.5946 10.3484 Frc consts -- 6.8154 7.6078 16.4394 IR Inten -- 6.2120 78.3961 0.7415 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.17 0.00 -0.06 -0.07 0.00 -0.11 0.45 0.00 2 6 -0.07 0.19 0.00 0.23 0.01 0.00 -0.07 -0.21 0.00 3 6 -0.21 -0.07 0.00 -0.22 0.29 0.00 0.21 0.34 0.00 4 6 0.21 -0.07 0.00 -0.22 -0.29 0.00 0.21 -0.34 0.00 5 6 0.07 0.19 0.00 0.23 -0.01 0.00 -0.07 0.21 0.00 6 6 -0.25 -0.17 0.00 -0.06 0.07 0.00 -0.11 -0.45 0.00 7 1 -0.17 0.50 0.00 -0.16 0.14 0.00 0.15 -0.11 0.00 8 1 0.01 0.16 0.00 -0.46 0.03 0.00 0.08 -0.12 0.00 9 1 -0.01 0.16 0.00 -0.46 -0.03 0.00 0.08 0.12 0.00 10 1 0.17 0.50 0.00 -0.16 -0.14 0.00 0.15 0.11 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 -0.08 -0.01 0.00 0.08 0.07 0.00 -0.05 0.00 0.00 13 6 0.08 -0.01 0.00 0.08 -0.07 0.00 -0.05 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.05 -0.03 -0.01 0.13 0.02 0.02 0.09 -0.02 0.02 17 1 0.05 -0.03 0.01 0.13 0.02 -0.02 0.09 -0.02 -0.02 18 1 -0.05 -0.03 0.01 0.13 -0.02 0.02 0.09 0.02 0.02 19 1 -0.05 -0.03 -0.01 0.13 -0.02 -0.02 0.09 0.02 -0.02 43 44 45 A A A Frequencies -- 1660.0102 2657.7780 2659.0817 Red. masses -- 11.3503 1.0841 1.0853 Frc consts -- 18.4280 4.5117 4.5215 IR Inten -- 2.6593 0.0189 326.2450 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.05 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 13 6 -0.05 0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.02 0.03 -0.07 -0.32 0.37 0.07 0.32 -0.38 17 1 -0.03 0.02 -0.03 0.07 0.32 0.37 -0.07 -0.32 -0.38 18 1 0.03 0.02 -0.03 0.07 -0.32 -0.38 0.07 -0.32 -0.37 19 1 0.03 0.02 0.03 -0.07 0.32 -0.38 -0.07 0.32 -0.37 46 47 48 A A A Frequencies -- 2740.0400 2745.4007 2747.1989 Red. masses -- 1.0498 1.0531 1.0691 Frc consts -- 4.6440 4.6768 4.7538 IR Inten -- 266.7599 24.2484 4.2381 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.00 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 7 1 0.06 0.03 0.00 -0.02 -0.01 0.00 -0.55 -0.32 0.00 8 1 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 9 1 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 0.28 0.00 10 1 -0.06 0.03 0.00 -0.01 0.01 0.00 0.55 -0.32 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.04 0.00 0.01 0.04 0.00 0.00 -0.01 0.00 13 6 0.01 -0.04 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 0.29 -0.39 -0.06 -0.29 0.38 0.01 0.05 -0.06 17 1 0.06 0.29 0.39 -0.06 -0.29 -0.38 0.01 0.05 0.06 18 1 -0.06 0.29 0.39 -0.06 0.29 0.38 -0.01 0.05 0.06 19 1 -0.06 0.29 -0.39 -0.06 0.29 -0.38 -0.01 0.05 -0.06 49 50 51 A A A Frequencies -- 2753.8370 2758.3122 2767.5582 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7811 4.8065 4.8661 IR Inten -- 88.7053 330.9135 81.5447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 2 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 -0.04 0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 7 1 0.45 0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 8 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 10 1 0.45 -0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.05 -0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 17 1 0.01 0.05 0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 18 1 0.01 -0.05 -0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 19 1 0.01 -0.05 0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.043202670.338683007.92323 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03244 0.02880 Rotational constants (GHZ): 2.52750 0.67585 0.60000 Zero-point vibrational energy 357596.5 (Joules/Mol) 85.46762 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.25 183.96 331.52 379.03 429.82 (Kelvin) 430.61 467.56 581.26 647.49 654.60 713.45 770.02 844.49 917.89 1146.05 1148.07 1186.41 1223.12 1258.41 1273.41 1295.21 1313.94 1376.15 1415.22 1479.67 1490.66 1514.17 1548.52 1635.79 1649.49 1705.96 1732.61 1739.64 1754.21 1773.20 1793.41 1807.24 1854.06 1977.38 2155.86 2185.81 2362.52 2388.38 3823.95 3825.82 3942.30 3950.01 3952.60 3962.15 3968.59 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101644 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000001 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.728 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.034 22.334 Vibration 1 0.596 1.977 4.755 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176627D-46 -46.752942 -107.652628 Total V=0 0.785564D+16 15.895182 36.600008 Vib (Bot) 0.240668D-60 -60.618582 -139.579442 Vib (Bot) 1 0.400519D+01 0.602623 1.387592 Vib (Bot) 2 0.159528D+01 0.202838 0.467051 Vib (Bot) 3 0.854628D+00 -0.068223 -0.157089 Vib (Bot) 4 0.736044D+00 -0.133096 -0.306465 Vib (Bot) 5 0.637048D+00 -0.195828 -0.450910 Vib (Bot) 6 0.635677D+00 -0.196763 -0.453064 Vib (Bot) 7 0.576734D+00 -0.239024 -0.550374 Vib (Bot) 8 0.439889D+00 -0.356657 -0.821232 Vib (Bot) 9 0.381046D+00 -0.419022 -0.964835 Vib (Bot) 10 0.375399D+00 -0.425507 -0.979767 Vib (Bot) 11 0.332652D+00 -0.478010 -1.100658 Vib (Bot) 12 0.297380D+00 -0.526688 -1.212745 Vib (Bot) 13 0.257808D+00 -0.588704 -1.355540 Vib (V=0) 0.107039D+03 2.029542 4.673194 Vib (V=0) 1 0.453628D+01 0.656700 1.512108 Vib (V=0) 2 0.217180D+01 0.336821 0.775558 Vib (V=0) 3 0.149015D+01 0.173229 0.398874 Vib (V=0) 4 0.138981D+01 0.142955 0.329167 Vib (V=0) 5 0.130983D+01 0.117216 0.269900 Vib (V=0) 6 0.130876D+01 0.116859 0.269077 Vib (V=0) 7 0.126330D+01 0.101505 0.233725 Vib (V=0) 8 0.116596D+01 0.066684 0.153545 Vib (V=0) 9 0.112865D+01 0.052558 0.121019 Vib (V=0) 10 0.112524D+01 0.051245 0.117996 Vib (V=0) 11 0.110055D+01 0.041609 0.095808 Vib (V=0) 12 0.108175D+01 0.034127 0.078581 Vib (V=0) 13 0.106255D+01 0.026350 0.060674 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857285D+06 5.933125 13.661526 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007226 -0.000000090 0.000000051 2 6 0.000006349 0.000004510 0.000003687 3 6 -0.000003127 0.000004639 0.000000383 4 6 -0.000008426 -0.000007855 -0.000003523 5 6 0.000009169 0.000001633 0.000001777 6 6 -0.000007413 -0.000000856 -0.000000327 7 1 0.000001310 -0.000000737 0.000000889 8 1 -0.000001061 -0.000003551 -0.000003124 9 1 -0.000001013 0.000000954 -0.000000639 10 1 0.000001633 0.000000321 -0.000000175 11 16 0.000023342 0.000005590 0.000006750 12 6 0.000001830 0.000023039 -0.000004901 13 6 -0.000001001 -0.000033142 0.000011002 14 8 -0.000002932 0.000000821 -0.000013913 15 8 0.000001776 0.000001589 0.000004467 16 1 -0.000001095 -0.000009032 0.000002916 17 1 -0.000003626 -0.000012261 0.000000830 18 1 -0.000002653 0.000013797 -0.000001593 19 1 -0.000005835 0.000010630 -0.000004558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033142 RMS 0.000008092 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016271 RMS 0.000003809 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 --- 0.00135 0.00583 0.01170 0.01233 0.01362 Eigenvalues --- 0.01655 0.02191 0.02754 0.02757 0.02940 Eigenvalues --- 0.03022 0.03578 0.03663 0.03680 0.05707 Eigenvalues --- 0.05787 0.06598 0.07195 0.07235 0.08144 Eigenvalues --- 0.08942 0.09999 0.10765 0.10945 0.10968 Eigenvalues --- 0.14877 0.15377 0.15410 0.15787 0.16251 Eigenvalues --- 0.16830 0.21430 0.21911 0.24361 0.25057 Eigenvalues --- 0.25196 0.26294 0.26405 0.27499 0.28070 Eigenvalues --- 0.28367 0.28518 0.36958 0.39103 0.46385 Eigenvalues --- 0.46619 0.51635 0.52350 0.53746 0.54468 Eigenvalues --- 0.68734 Angle between quadratic step and forces= 58.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006678 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65002 0.00001 0.00000 0.00002 0.00002 2.65004 R2 2.63767 0.00000 0.00000 0.00000 0.00000 2.63767 R3 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R4 2.63281 0.00000 0.00000 -0.00001 -0.00001 2.63280 R5 2.05682 0.00000 0.00000 0.00001 0.00001 2.05683 R6 2.68189 -0.00001 0.00000 -0.00002 -0.00002 2.68187 R7 2.81672 0.00000 0.00000 0.00002 0.00002 2.81674 R8 2.63281 0.00000 0.00000 -0.00001 -0.00001 2.63280 R9 2.81672 0.00000 0.00000 0.00002 0.00002 2.81674 R10 2.65002 0.00001 0.00000 0.00002 0.00002 2.65004 R11 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R12 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05870 R13 3.36274 0.00001 0.00000 0.00004 0.00004 3.36278 R14 3.36269 0.00002 0.00000 0.00009 0.00009 3.36278 R15 2.73341 -0.00001 0.00000 -0.00003 -0.00003 2.73338 R16 2.73339 0.00000 0.00000 -0.00001 -0.00001 2.73338 R17 2.09751 -0.00001 0.00000 -0.00004 -0.00004 2.09747 R18 2.09750 -0.00001 0.00000 -0.00003 -0.00003 2.09747 R19 2.09750 -0.00001 0.00000 -0.00003 -0.00003 2.09747 R20 2.09753 -0.00001 0.00000 -0.00006 -0.00006 2.09747 A1 2.10258 0.00000 0.00000 -0.00001 -0.00001 2.10257 A2 2.08635 0.00000 0.00000 -0.00001 -0.00001 2.08634 A3 2.09426 0.00000 0.00000 0.00002 0.00002 2.09428 A4 2.08391 0.00000 0.00000 0.00001 0.00001 2.08393 A5 2.09770 0.00000 0.00000 -0.00002 -0.00002 2.09768 A6 2.10158 0.00000 0.00000 0.00001 0.00001 2.10158 A7 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 A8 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A9 2.01452 0.00000 0.00000 0.00001 0.00001 2.01453 A10 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A11 2.01452 0.00000 0.00000 0.00000 0.00000 2.01453 A12 2.17198 0.00000 0.00000 -0.00001 -0.00001 2.17197 A13 2.08392 0.00000 0.00000 0.00000 0.00000 2.08393 A14 2.10157 0.00000 0.00000 0.00001 0.00001 2.10158 A15 2.09769 0.00000 0.00000 -0.00001 -0.00001 2.09768 A16 2.10258 0.00000 0.00000 -0.00001 -0.00001 2.10257 A17 2.09426 0.00000 0.00000 0.00002 0.00002 2.09428 A18 2.08635 0.00000 0.00000 -0.00001 -0.00001 2.08634 A19 1.72161 -0.00001 0.00000 -0.00003 -0.00003 1.72158 A20 1.90867 0.00000 0.00000 0.00001 0.00001 1.90867 A21 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A22 2.07465 -0.00001 0.00000 -0.00003 -0.00003 2.07463 A23 1.83706 0.00001 0.00000 0.00002 0.00002 1.83707 A24 1.94733 0.00000 0.00000 -0.00001 -0.00001 1.94732 A25 1.94741 0.00000 0.00000 -0.00009 -0.00009 1.94732 A26 1.95942 0.00000 0.00000 -0.00003 -0.00003 1.95940 A27 1.95945 0.00000 0.00000 -0.00006 -0.00006 1.95940 A28 1.81658 0.00001 0.00000 0.00015 0.00015 1.81673 A29 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A30 1.94738 0.00000 0.00000 -0.00006 -0.00006 1.94732 A31 1.94736 0.00000 0.00000 -0.00004 -0.00004 1.94732 A32 1.95950 0.00000 0.00000 -0.00011 -0.00011 1.95940 A33 1.95939 0.00000 0.00000 0.00001 0.00001 1.95940 A34 1.81655 0.00001 0.00000 0.00019 0.00019 1.81673 A35 3.98332 0.00000 0.00000 -0.00002 -0.00002 3.98330 A36 3.98333 0.00000 0.00000 -0.00003 -0.00003 3.98330 A37 4.07525 0.00000 0.00000 0.00000 0.00000 4.07525 A38 4.07529 0.00000 0.00000 -0.00004 -0.00004 4.07525 D1 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D2 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D3 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D4 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D5 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D7 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D8 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D9 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D10 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D11 -3.14150 0.00000 0.00000 -0.00010 -0.00010 3.14159 D12 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D13 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D14 -3.14153 0.00000 0.00000 -0.00006 -0.00006 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.01184 0.00000 0.00000 0.00017 0.00017 1.01201 D19 -1.01200 0.00000 0.00000 -0.00001 -0.00001 -1.01201 D20 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D21 -2.12976 0.00000 0.00000 0.00018 0.00018 -2.12959 D22 2.12958 0.00000 0.00000 0.00000 0.00000 2.12959 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D25 3.14150 0.00000 0.00000 0.00009 0.00009 3.14159 D26 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D27 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D28 2.12952 0.00000 0.00000 0.00007 0.00007 2.12959 D29 -2.12979 0.00000 0.00000 0.00020 0.00020 -2.12959 D30 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D31 -1.01199 0.00000 0.00000 -0.00001 -0.00001 -1.01201 D32 1.01188 0.00000 0.00000 0.00012 0.00012 1.01201 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D36 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D37 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D38 -2.12168 0.00000 0.00000 -0.00006 -0.00006 -2.12175 D39 2.12195 0.00000 0.00000 -0.00020 -0.00020 2.12175 D40 -1.99178 0.00000 0.00000 -0.00011 -0.00011 -1.99189 D41 2.16964 0.00000 0.00000 -0.00010 -0.00010 2.16954 D42 0.13009 0.00000 0.00000 -0.00024 -0.00024 0.12985 D43 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D44 2.12184 0.00000 0.00000 -0.00010 -0.00010 2.12175 D45 -2.12182 0.00000 0.00000 0.00008 0.00008 -2.12175 D46 -1.99193 0.00000 0.00000 0.00004 0.00004 -1.99189 D47 0.12995 0.00000 0.00000 -0.00009 -0.00009 0.12985 D48 2.16947 0.00000 0.00000 0.00008 0.00008 2.16954 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000292 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-7.213156D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4192 -DE/DX = 0.0 ! ! R7 R(3,13) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R9 R(4,12) 1.4905 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0894 -DE/DX = 0.0 ! ! R13 R(11,12) 1.7795 -DE/DX = 0.0 ! ! R14 R(11,13) 1.7795 -DE/DX = 0.0 ! ! R15 R(11,14) 1.4465 -DE/DX = 0.0 ! ! R16 R(11,15) 1.4464 -DE/DX = 0.0 ! ! R17 R(12,16) 1.11 -DE/DX = 0.0 ! ! R18 R(12,17) 1.1099 -DE/DX = 0.0 ! ! R19 R(13,18) 1.11 -DE/DX = 0.0 ! ! R20 R(13,19) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4688 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.5391 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9921 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3994 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1891 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.4115 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1322 -DE/DX = 0.0 ! ! A8 A(2,3,13) 124.4445 -DE/DX = 0.0 ! ! A9 A(4,3,13) 115.4233 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1309 -DE/DX = 0.0 ! ! A11 A(3,4,12) 115.4236 -DE/DX = 0.0 ! ! A12 A(5,4,12) 124.4455 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.4112 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1888 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4688 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.9922 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.539 -DE/DX = 0.0 ! ! A19 A(12,11,13) 98.6411 -DE/DX = 0.0 ! ! A20 A(12,11,14) 109.3585 -DE/DX = 0.0 ! ! A21 A(13,11,15) 109.3589 -DE/DX = 0.0 ! ! A22 A(14,11,15) 118.869 -DE/DX = 0.0 ! ! A23 A(4,12,11) 105.2556 -DE/DX = 0.0 ! ! A24 A(4,12,16) 111.5735 -DE/DX = 0.0 ! ! A25 A(4,12,17) 111.5781 -DE/DX = 0.0 ! ! A26 A(11,12,16) 112.2666 -DE/DX = 0.0 ! ! A27 A(11,12,17) 112.2684 -DE/DX = 0.0 ! ! A28 A(16,12,17) 104.0824 -DE/DX = 0.0 ! ! A29 A(3,13,11) 105.2564 -DE/DX = 0.0 ! ! A30 A(3,13,18) 111.5767 -DE/DX = 0.0 ! ! A31 A(3,13,19) 111.5752 -DE/DX = 0.0 ! ! A32 A(11,13,18) 112.2713 -DE/DX = 0.0 ! ! A33 A(11,13,19) 112.2646 -DE/DX = 0.0 ! ! A34 A(18,13,19) 104.0804 -DE/DX = 0.0 ! ! A35 L(12,11,15,14,-1) 228.2275 -DE/DX = 0.0 ! ! A36 L(13,11,14,15,-1) 228.2279 -DE/DX = 0.0 ! ! A37 L(12,11,15,14,-2) 233.4948 -DE/DX = 0.0 ! ! A38 L(13,11,14,15,-2) 233.497 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0021 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9943 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9977 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.006 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0011 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0009 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0013 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0012 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0019 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) -179.9987 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0056 -DE/DX = 0.0 ! ! D12 D(8,2,3,13) 0.005 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0008 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 180.0036 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 179.9998 -DE/DX = 0.0 ! ! D16 D(13,3,4,12) 0.0042 -DE/DX = 0.0 ! ! D17 D(2,3,13,11) 179.9999 -DE/DX = 0.0 ! ! D18 D(2,3,13,18) 57.9741 -DE/DX = 0.0 ! ! D19 D(2,3,13,19) -57.9833 -DE/DX = 0.0 ! ! D20 D(4,3,13,11) -0.0007 -DE/DX = 0.0 ! ! D21 D(4,3,13,18) -122.0265 -DE/DX = 0.0 ! ! D22 D(4,3,13,19) 122.0161 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.9991 -DE/DX = 0.0 ! ! D25 D(12,4,5,6) 179.9949 -DE/DX = 0.0 ! ! D26 D(12,4,5,9) -0.0058 -DE/DX = 0.0 ! ! D27 D(3,4,12,11) -0.0054 -DE/DX = 0.0 ! ! D28 D(3,4,12,16) 122.0124 -DE/DX = 0.0 ! ! D29 D(3,4,12,17) -122.028 -DE/DX = 0.0 ! ! D30 D(5,4,12,11) -180.0007 -DE/DX = 0.0 ! ! D31 D(5,4,12,16) -57.983 -DE/DX = 0.0 ! ! D32 D(5,4,12,17) 57.9767 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0001 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.9998 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 180.0008 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.001 -DE/DX = 0.0 ! ! D37 D(13,11,12,4) 0.0043 -DE/DX = 0.0 ! ! D38 D(13,11,12,16) -121.5635 -DE/DX = 0.0 ! ! D39 D(13,11,12,17) 121.5787 -DE/DX = 0.0 ! ! D40 D(14,11,12,4) -114.1208 -DE/DX = 0.0 ! ! D41 D(14,11,12,16) 124.3114 -DE/DX = 0.0 ! ! D42 D(14,11,12,17) 7.4537 -DE/DX = 0.0 ! ! D43 D(12,11,13,3) -0.0022 -DE/DX = 0.0 ! ! D44 D(12,11,13,18) 121.5727 -DE/DX = 0.0 ! ! D45 D(12,11,13,19) -121.5715 -DE/DX = 0.0 ! ! D46 D(15,11,13,3) -114.1295 -DE/DX = 0.0 ! ! D47 D(15,11,13,18) 7.4455 -DE/DX = 0.0 ! ! D48 D(15,11,13,19) 124.3013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-107|Freq|RPM6|ZDO|C8H8O2S1|WLT113|15-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||W LT_exercise 3_cheletropic product_opt||0,1|C,-3.7496596897,0.010525362 7,0.1807651858|C,-2.5116252933,-0.647779687,0.2016901704|C,-1.33912622 94,0.0969195659,0.0933674585|C,-1.4013222032,1.5087646432,-0.036776342 1|C,-2.6351393328,2.155576692,-0.0567393315|C,-3.8108379645,1.39909177 14,0.0527705014|H,-4.6679200796,-0.5695578581,0.2652669728|H,-2.469221 8689,-1.7307577142,0.3017854548|H,-2.6881561078,3.2381378785,-0.156338 9223|H,-4.7768358512,1.9025342672,0.0374147045|S,1.1321277095,0.904596 0854,-0.0636016168|C,-0.085189568,2.2000089439,-0.1449080413|C,0.03310 20252,-0.4849948374,0.102694195|O,1.9073208313,1.0505161745,1.14884504 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IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 18:38:30 2017.