Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11584. 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 29-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropi c_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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.10651 -0.1749 -0.00004 C -3.66073 -0.1749 -0.00004 C -2.96204 1.01554 -0.00004 C -3.68853 2.21803 0.00009 C -5.0785 2.21803 0.0002 C -5.80505 1.01557 0.00021 C -5.57759 -1.53717 -0.00027 C -3.19096 -1.5362 -0.00018 H -1.86325 1.03208 -0.00019 H -3.14257 3.17327 0.00011 H -5.6245 3.17324 0.00044 H -6.90381 1.03227 0.00041 H -6.16024 -1.73624 -0.87537 H -2.60837 -1.73553 0.87489 S -4.38259 -2.4438 -0.00038 O -5.30212 -3.36275 -0.00059 O -3.46364 -3.36332 -0.00047 H -2.60825 -1.73532 -0.87522 H -6.16029 -1.73651 0.87473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4414 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.4401 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 1.07 estimate D2E/DX2 ! ! R14 R(7,15) 1.5 estimate D2E/DX2 ! ! R15 R(7,19) 1.07 estimate D2E/DX2 ! ! R16 R(8,14) 1.07 estimate D2E/DX2 ! ! R17 R(8,15) 1.4979 estimate D2E/DX2 ! ! R18 R(8,18) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.3 estimate D2E/DX2 ! ! R20 R(15,17) 1.3 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.0759 estimate D2E/DX2 ! ! A3 A(6,1,7) 130.5205 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.039 estimate D2E/DX2 ! ! A6 A(3,2,8) 130.5517 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 110.7273 estimate D2E/DX2 ! ! A20 A(1,7,15) 108.111 estimate D2E/DX2 ! ! A21 A(1,7,19) 110.7273 estimate D2E/DX2 ! ! A22 A(13,7,15) 108.7416 estimate D2E/DX2 ! ! A23 A(13,7,19) 109.731 estimate D2E/DX2 ! ! A24 A(15,7,19) 108.7417 estimate D2E/DX2 ! ! A25 A(2,8,14) 110.7104 estimate D2E/DX2 ! ! A26 A(2,8,15) 108.2554 estimate D2E/DX2 ! ! A27 A(2,8,18) 110.7104 estimate D2E/DX2 ! ! A28 A(14,8,15) 108.6857 estimate D2E/DX2 ! ! A29 A(14,8,18) 109.7325 estimate D2E/DX2 ! ! A30 A(15,8,18) 108.6855 estimate D2E/DX2 ! ! A31 A(7,15,8) 105.5187 estimate D2E/DX2 ! ! A32 A(7,15,16) 82.1689 estimate D2E/DX2 ! ! A33 A(8,15,17) 82.3124 estimate D2E/DX2 ! ! A34 A(16,15,17) 90.0 estimate D2E/DX2 ! ! A35 L(7,15,17,16,-1) 172.1689 estimate D2E/DX2 ! ! A36 L(8,15,16,17,-1) 172.3124 estimate D2E/DX2 ! ! A37 L(7,15,17,16,-2) 180.0014 estimate D2E/DX2 ! ! A38 L(8,15,16,17,-2) 180.0014 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9936 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0038 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9912 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0089 estimate D2E/DX2 ! ! D9 D(2,1,7,13) -119.0243 estimate D2E/DX2 ! ! D10 D(2,1,7,15) 0.0018 estimate D2E/DX2 ! ! D11 D(2,1,7,19) 119.028 estimate D2E/DX2 ! ! D12 D(6,1,7,13) 60.9786 estimate D2E/DX2 ! ! D13 D(6,1,7,15) -179.9953 estimate D2E/DX2 ! ! D14 D(6,1,7,19) -60.9691 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.9989 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0018 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -119.0326 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 0.0043 estimate D2E/DX2 ! ! D21 D(1,2,8,18) 119.0409 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 60.9739 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -179.9892 estimate D2E/DX2 ! ! D24 D(3,2,8,18) -60.9526 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 0.0008 estimate D2E/DX2 ! ! D38 D(1,7,15,16) -179.9979 estimate D2E/DX2 ! ! D39 D(13,7,15,8) 120.2782 estimate D2E/DX2 ! ! D40 D(13,7,15,16) -59.7205 estimate D2E/DX2 ! ! D41 D(19,7,15,8) -120.2767 estimate D2E/DX2 ! ! D42 D(19,7,15,16) 59.7246 estimate D2E/DX2 ! ! D43 D(2,8,15,7) -0.0031 estimate D2E/DX2 ! ! D44 D(2,8,15,17) 179.9982 estimate D2E/DX2 ! ! D45 D(14,8,15,7) 120.306 estimate D2E/DX2 ! ! D46 D(14,8,15,17) -59.6927 estimate D2E/DX2 ! ! D47 D(18,8,15,7) -120.3121 estimate D2E/DX2 ! ! D48 D(18,8,15,17) 59.6892 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 -5.106506 -0.174896 -0.000044 2 6 0 -3.660727 -0.174896 -0.000044 3 6 0 -2.962039 1.015544 -0.000044 4 6 0 -3.688534 2.218032 0.000086 5 6 0 -5.078497 2.218031 0.000203 6 6 0 -5.805047 1.015566 0.000208 7 6 0 -5.577595 -1.537171 -0.000270 8 6 0 -3.190956 -1.536196 -0.000180 9 1 0 -1.863252 1.032077 -0.000191 10 1 0 -3.142567 3.173274 0.000106 11 1 0 -5.624502 3.173240 0.000441 12 1 0 -6.903809 1.032268 0.000410 13 1 0 -6.160240 -1.736239 -0.875368 14 1 0 -2.608366 -1.735535 0.874893 15 16 0 -4.382593 -2.443797 -0.000376 16 8 0 -5.302120 -3.362747 -0.000593 17 8 0 -3.463643 -3.363324 -0.000466 18 1 0 -2.608246 -1.735318 -0.875222 19 1 0 -6.160292 -1.736512 0.874731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.441429 2.351633 3.654790 4.203582 3.788224 8 C 2.349993 1.440078 2.561988 3.787059 4.202027 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 H 2.077099 3.074338 4.308943 4.744683 4.192022 14 H 3.072753 2.075710 2.908442 4.190793 4.743133 15 S 2.381588 2.380967 3.739654 4.713212 4.713483 16 O 3.193847 3.585606 4.964415 5.809368 5.585257 17 O 3.586792 3.194514 4.407505 5.585886 5.810274 18 H 3.072809 2.075710 2.908325 4.190724 4.743151 19 H 2.077099 3.074362 4.309045 4.744788 4.192075 6 7 8 9 10 6 C 0.000000 7 C 2.562850 0.000000 8 C 3.653076 2.386639 0.000000 9 H 3.941830 4.516346 2.891164 0.000000 10 H 3.427025 5.302608 4.709719 2.494268 0.000000 11 H 2.165214 4.710645 5.301032 4.328000 2.481935 12 H 1.098889 2.891515 4.514674 5.040557 4.327915 13 H 2.909506 1.070000 3.102034 5.185906 5.828904 14 H 4.307249 3.101867 1.070000 2.996772 5.014681 15 S 3.740397 1.500000 1.497910 4.292876 5.752317 16 O 4.407103 1.846243 2.791648 5.580349 6.883549 17 O 4.965567 2.793498 1.847364 4.677693 6.544480 18 H 4.307352 3.101908 1.070000 2.996528 5.014577 19 H 2.909454 1.070000 3.102024 5.186051 5.829034 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.015680 2.997418 0.000000 14 H 5.827333 5.184234 3.959700 0.000000 15 S 5.752690 4.294131 2.103872 2.101336 0.000000 16 O 6.543933 4.677773 2.036450 3.266590 1.300000 17 O 6.884474 5.581754 3.268715 2.036529 1.300000 18 H 5.827395 5.184412 3.551993 1.750116 2.101333 19 H 5.015687 2.997231 1.750099 3.551926 2.103873 16 17 18 19 16 O 0.000000 17 O 1.838478 0.000000 18 H 3.266566 2.036493 0.000000 19 H 2.036490 3.268701 3.959718 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656775 0.723023 -0.000129 2 6 0 -0.656569 -0.722756 -0.000129 3 6 0 -1.846909 -1.421614 -0.000129 4 6 0 -3.049501 -0.695291 -0.000259 5 6 0 -3.049698 0.694672 -0.000376 6 6 0 -1.847337 1.421394 -0.000381 7 6 0 0.705433 1.194306 0.000097 8 6 0 0.704799 -1.192332 0.000007 9 1 0 -1.863285 -2.520404 0.000018 10 1 0 -4.004665 -1.241394 -0.000279 11 1 0 -4.004985 1.240541 -0.000614 12 1 0 -1.864196 2.520153 -0.000583 13 1 0 0.904417 1.776980 0.875196 14 1 0 0.904220 -1.774894 -0.875066 15 16 0 1.612229 -0.000566 0.000204 16 8 0 2.531048 0.919092 0.000421 17 8 0 2.531888 -0.919385 0.000294 18 1 0 0.904004 -1.775014 0.875050 19 1 0 0.904690 1.777032 -0.874904 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0527898 0.7647900 0.6161802 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 354.3760538906 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=1902639. 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) = 0.358549664076 A.U. after 21 cycles NFock= 20 Conv=0.65D-08 -V/T= 1.0102 ********************************************************************** 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 -- -1.35091 -1.16742 -1.15237 -1.08188 -0.98838 Alpha occ. eigenvalues -- -0.91223 -0.89091 -0.79467 -0.75118 -0.70551 Alpha occ. eigenvalues -- -0.68544 -0.65870 -0.60088 -0.58158 -0.58006 Alpha occ. eigenvalues -- -0.56113 -0.55399 -0.52215 -0.52017 -0.51255 Alpha occ. eigenvalues -- -0.48124 -0.47364 -0.45450 -0.42294 -0.40668 Alpha occ. eigenvalues -- -0.38388 -0.37762 -0.36357 -0.30582 Alpha virt. eigenvalues -- -0.01404 -0.00947 0.07252 0.08417 0.10017 Alpha virt. eigenvalues -- 0.11059 0.11218 0.13983 0.15400 0.15960 Alpha virt. eigenvalues -- 0.16237 0.17193 0.17416 0.18006 0.18403 Alpha virt. eigenvalues -- 0.19320 0.20172 0.20287 0.20594 0.20983 Alpha virt. eigenvalues -- 0.21090 0.26026 0.26468 0.48566 0.48877 Alpha virt. eigenvalues -- 0.50827 0.52772 0.54176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.013483 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.013173 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.158651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140762 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140547 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158774 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.879934 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.881544 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839421 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847552 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847576 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839389 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.740141 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.739520 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.190347 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 7.044645 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 7.044877 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.739518 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.740148 Mulliken charges: 1 1 C -0.013483 2 C -0.013173 3 C -0.158651 4 C -0.140762 5 C -0.140547 6 C -0.158774 7 C -0.879934 8 C -0.881544 9 H 0.160579 10 H 0.152448 11 H 0.152424 12 H 0.160611 13 H 0.259859 14 H 0.260480 15 S 2.809653 16 O -1.044645 17 O -1.044877 18 H 0.260482 19 H 0.259852 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013483 2 C -0.013173 3 C 0.001928 4 C 0.011686 5 C 0.011878 6 C 0.001837 7 C -0.360223 8 C -0.360582 15 S 2.809653 16 O -1.044645 17 O -1.044877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.4442 Y= -0.0109 Z= -0.0013 Tot= 7.4442 N-N= 3.543760538906D+02 E-N=-6.343219602409D+02 KE=-3.522903113347D+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 0.019291628 0.070014731 0.000019456 2 6 -0.019923388 0.071011865 -0.000002376 3 6 0.006793217 0.000761851 -0.000002344 4 6 0.001578979 0.009125489 -0.000001664 5 6 -0.001576772 0.009125792 0.000016898 6 6 -0.006791640 0.000763326 -0.000004728 7 6 -0.144969439 0.204468669 0.000036358 8 6 0.146647263 0.204619980 0.000036373 9 1 -0.005209100 -0.000431599 0.000004523 10 1 -0.002401987 -0.004226621 -0.000000790 11 1 0.002405385 -0.004215348 -0.000006048 12 1 0.005192540 -0.000441987 -0.000004890 13 1 -0.040423538 0.003302871 -0.025748829 14 1 0.040685487 0.003302710 0.025950629 15 16 -0.001773047 -0.074803829 -0.000012321 16 8 -0.283063795 -0.249535557 -0.000064634 17 8 0.283272465 -0.249444474 -0.000017350 18 1 0.040690299 0.003309374 -0.025944684 19 1 -0.040424558 0.003292759 0.025746422 ------------------------------------------------------------------- Cartesian Forces: Max 0.283272465 RMS 0.087562689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.376680226 RMS 0.073690649 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 --- 0.01743 0.01764 0.01979 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02224 0.02240 0.03498 Eigenvalues --- 0.04844 0.04970 0.05603 0.06778 0.07963 Eigenvalues --- 0.08054 0.10550 0.10579 0.11198 0.11429 Eigenvalues --- 0.15794 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17740 0.22000 0.22606 0.24074 0.24131 Eigenvalues --- 0.24651 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.34979 0.36773 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39298 0.42025 0.43669 0.46216 Eigenvalues --- 0.47672 0.48700 0.70716 0.73995 2.12378 Eigenvalues --- 2.12378 RFO step: Lambda=-4.04142536D-01 EMin= 1.74298802D-02 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)= 0.04451079 RMS(Int)= 0.00091098 Iteration 2 RMS(Cart)= 0.00130147 RMS(Int)= 0.00045212 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00045212 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.01716 0.00000 -0.00742 -0.00897 2.72316 R2 2.60834 0.00791 0.00000 0.00369 0.00361 2.61195 R3 2.72391 0.08090 0.00000 0.04619 0.04572 2.76963 R4 2.60845 0.00789 0.00000 0.00370 0.00361 2.61206 R5 2.72135 0.08192 0.00000 0.04694 0.04648 2.76783 R6 2.65490 0.00155 0.00000 0.00180 0.00188 2.65678 R7 2.07664 -0.00522 0.00000 -0.00358 -0.00358 2.07306 R8 2.62665 -0.00593 0.00000 -0.00182 -0.00166 2.62499 R9 2.07919 -0.00486 0.00000 -0.00335 -0.00335 2.07584 R10 2.65491 0.00157 0.00000 0.00180 0.00188 2.65679 R11 2.07917 -0.00485 0.00000 -0.00334 -0.00334 2.07583 R12 2.07660 -0.00520 0.00000 -0.00357 -0.00357 2.07303 R13 2.02201 0.04246 0.00000 0.02788 0.02788 2.04989 R14 2.83459 0.32930 0.00000 0.15234 0.15341 2.98800 R15 2.02201 0.04246 0.00000 0.02788 0.02788 2.04989 R16 2.02201 0.04276 0.00000 0.02808 0.02808 2.05009 R17 2.83064 0.33137 0.00000 0.15241 0.15348 2.98412 R18 2.02201 0.04276 0.00000 0.02808 0.02808 2.05009 R19 2.45664 0.37661 0.00000 0.07597 0.07597 2.53261 R20 2.45664 0.37668 0.00000 0.07598 0.07598 2.53263 A1 2.10144 -0.00856 0.00000 -0.00167 -0.00131 2.10013 A2 1.90373 0.04144 0.00000 0.01110 0.00957 1.91331 A3 2.27801 -0.03288 0.00000 -0.00943 -0.00826 2.26975 A4 2.10154 -0.00852 0.00000 -0.00173 -0.00138 2.10016 A5 1.90309 0.04131 0.00000 0.01122 0.00970 1.91279 A6 2.27856 -0.03279 0.00000 -0.00949 -0.00832 2.27024 A7 2.06738 0.01050 0.00000 0.00422 0.00392 2.07130 A8 2.11658 -0.00562 0.00000 -0.00244 -0.00229 2.11429 A9 2.09922 -0.00488 0.00000 -0.00178 -0.00163 2.09759 A10 2.11427 -0.00197 0.00000 -0.00250 -0.00256 2.11171 A11 2.07888 0.00097 0.00000 0.00124 0.00127 2.08015 A12 2.09003 0.00100 0.00000 0.00126 0.00129 2.09132 A13 2.11431 -0.00197 0.00000 -0.00251 -0.00257 2.11174 A14 2.09008 0.00099 0.00000 0.00126 0.00129 2.09137 A15 2.07880 0.00098 0.00000 0.00125 0.00128 2.08008 A16 2.06743 0.01052 0.00000 0.00420 0.00390 2.07133 A17 2.11664 -0.00563 0.00000 -0.00244 -0.00229 2.11435 A18 2.09911 -0.00488 0.00000 -0.00176 -0.00161 2.09750 A19 1.93256 -0.01538 0.00000 -0.01691 -0.01739 1.91516 A20 1.88689 0.02989 0.00000 0.03635 0.03697 1.92387 A21 1.93256 -0.01538 0.00000 -0.01691 -0.01739 1.91517 A22 1.89790 0.00469 0.00000 0.00372 0.00364 1.90154 A23 1.91517 -0.00726 0.00000 -0.00860 -0.00882 1.90635 A24 1.89790 0.00469 0.00000 0.00372 0.00364 1.90155 A25 1.93226 -0.01518 0.00000 -0.01687 -0.01735 1.91491 A26 1.88941 0.02892 0.00000 0.03596 0.03659 1.92600 A27 1.93226 -0.01518 0.00000 -0.01687 -0.01734 1.91492 A28 1.89692 0.00505 0.00000 0.00390 0.00382 1.90075 A29 1.91519 -0.00743 0.00000 -0.00868 -0.00891 1.90629 A30 1.89692 0.00505 0.00000 0.00390 0.00382 1.90074 A31 1.84165 -0.14157 0.00000 -0.09462 -0.09283 1.74881 A32 1.43412 0.05643 0.00000 0.03171 0.03082 1.46494 A33 1.43662 0.05588 0.00000 0.03121 0.03032 1.46694 A34 1.57080 0.02925 0.00000 0.03169 0.03169 1.60249 A35 3.00491 0.08569 0.00000 0.06341 0.06251 3.06743 A36 3.00742 0.08513 0.00000 0.06291 0.06201 3.06943 A37 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A38 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D2 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D3 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D4 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D5 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D6 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14139 D7 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D8 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D9 -2.07737 -0.01509 0.00000 -0.01698 -0.01683 -2.09420 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D11 2.07743 0.01509 0.00000 0.01698 0.01683 2.09426 D12 1.06428 -0.01510 0.00000 -0.01698 -0.01683 1.04744 D13 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D14 -1.06411 0.01509 0.00000 0.01698 0.01683 -1.04728 D15 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D16 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D17 3.14157 0.00001 0.00000 0.00000 0.00000 3.14158 D18 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D19 -2.07751 -0.01504 0.00000 -0.01699 -0.01684 -2.09435 D20 0.00007 0.00000 0.00000 0.00000 0.00000 0.00008 D21 2.07766 0.01505 0.00000 0.01699 0.01684 2.09450 D22 1.06420 -0.01505 0.00000 -0.01699 -0.01684 1.04736 D23 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14141 D24 -1.06382 0.01505 0.00000 0.01699 0.01684 -1.04699 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D27 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 D28 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D31 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D32 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D33 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D34 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D35 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D36 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D38 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14155 D39 2.09925 0.00165 0.00000 0.00302 0.00320 2.10245 D40 -1.04232 0.00165 0.00000 0.00302 0.00320 -1.03912 D41 -2.09922 -0.00165 0.00000 -0.00302 -0.00320 -2.10242 D42 1.04239 -0.00165 0.00000 -0.00302 -0.00320 1.03919 D43 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D44 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D45 2.09974 0.00155 0.00000 0.00297 0.00315 2.10288 D46 -1.04183 0.00155 0.00000 0.00297 0.00315 -1.03868 D47 -2.09984 -0.00155 0.00000 -0.00297 -0.00315 -2.10299 D48 1.04177 -0.00155 0.00000 -0.00297 -0.00315 1.03863 Item Value Threshold Converged? Maximum Force 0.376680 0.000450 NO RMS Force 0.073691 0.000300 NO Maximum Displacement 0.223057 0.001800 NO RMS Displacement 0.044319 0.001200 NO Predicted change in Energy=-1.719516D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.104187 -0.154681 -0.000041 2 6 0 -3.663152 -0.154710 -0.000042 3 6 0 -2.965116 1.038329 -0.000041 4 6 0 -3.689039 2.243530 0.000091 5 6 0 -5.078126 2.243540 0.000208 6 6 0 -5.802103 1.038361 0.000210 7 6 0 -5.596451 -1.535165 -0.000269 8 6 0 -3.171980 -1.534571 -0.000180 9 1 0 -1.868210 1.053808 -0.000186 10 1 0 -3.142714 3.196526 0.000111 11 1 0 -5.624475 3.196514 0.000443 12 1 0 -6.898990 1.053986 0.000409 13 1 0 -6.200165 -1.708542 -0.884668 14 1 0 -2.568222 -1.708238 0.884263 15 16 0 -4.382629 -2.548459 -0.000392 16 8 0 -5.345392 -3.480783 -0.000615 17 8 0 -3.420262 -3.481201 -0.000478 18 1 0 -2.568099 -1.708020 -0.884582 19 1 0 -6.200217 -1.708819 0.884041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441034 0.000000 3 C 2.449264 1.382243 0.000000 4 C 2.784611 2.398380 1.405907 0.000000 5 C 2.398362 2.784556 2.432559 1.389087 0.000000 6 C 1.382186 2.449190 2.836987 2.432585 1.405915 7 C 1.465626 2.375563 3.680596 4.232819 3.814088 8 C 2.374346 1.464673 2.581203 3.813318 4.231727 9 H 3.454271 2.163870 1.097015 2.175052 3.423305 10 H 3.883036 3.391407 2.165493 1.098487 2.157314 11 H 3.391343 3.882975 3.424902 2.157335 1.098480 12 H 2.163839 3.454215 3.933905 3.423274 2.174991 13 H 2.097193 3.103770 4.335136 4.765231 4.202491 14 H 3.102684 2.096262 2.912584 4.201721 4.764212 15 S 2.500163 2.499536 3.856733 4.841923 4.842206 16 O 3.334837 3.727290 5.107650 5.959133 5.730559 17 O 3.728450 3.335346 4.542390 5.731037 5.959964 18 H 3.102743 2.096264 2.912467 4.201654 4.764232 19 H 2.097195 3.103797 4.335239 4.765338 4.202545 6 7 8 9 10 6 C 0.000000 7 C 2.581730 0.000000 8 C 3.679338 2.424471 0.000000 9 H 3.933923 4.539004 2.898193 0.000000 10 H 3.424913 5.330077 4.731188 2.493110 0.000000 11 H 2.165450 4.731762 5.328968 4.324432 2.481761 12 H 1.096999 2.898329 4.537757 5.030780 4.324360 13 H 2.913236 1.084755 3.159508 5.213322 5.847268 14 H 4.333975 3.159512 1.084861 2.983482 5.016819 15 S 3.857484 1.581179 1.579126 4.393021 5.877265 16 O 4.542164 1.961750 2.917441 5.714308 7.031234 17 O 5.108778 2.919393 1.962400 4.793243 6.683493 18 H 4.334080 3.159558 1.084861 2.983236 5.016716 19 H 2.913185 1.084755 3.159498 5.213468 5.847398 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.017412 2.983837 0.000000 14 H 5.846230 5.212162 4.039818 0.000000 15 S 5.877661 4.394279 2.188799 2.186472 0.000000 16 O 6.683127 4.793517 2.157087 3.411392 1.340202 17 O 7.032100 5.715722 3.413499 2.156881 1.340209 18 H 5.846294 5.212342 3.632066 1.768845 2.186470 19 H 5.017421 2.983652 1.768710 3.631995 2.188799 16 17 18 19 16 O 0.000000 17 O 1.925130 0.000000 18 H 3.411370 2.156848 0.000000 19 H 2.157128 3.413482 4.039840 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705635 0.720656 -0.000136 2 6 0 -0.705342 -0.720378 -0.000135 3 6 0 -1.898254 -1.418632 -0.000136 4 6 0 -3.103587 -0.694930 -0.000267 5 6 0 -3.103851 0.694157 -0.000385 6 6 0 -1.898805 1.418355 -0.000387 7 6 0 0.674759 1.213173 0.000092 8 6 0 0.674608 -1.211298 0.000003 9 1 0 -1.913533 -2.515541 0.000009 10 1 0 -4.056484 -1.241429 -0.000288 11 1 0 -4.056925 1.240333 -0.000620 12 1 0 -1.914630 2.515239 -0.000586 13 1 0 0.848026 1.816919 0.884491 14 1 0 0.848385 -1.815024 -0.884440 15 16 0 1.688275 -0.000463 0.000215 16 8 0 2.620423 0.962469 0.000438 17 8 0 2.621193 -0.962661 0.000301 18 1 0 0.848167 -1.815147 0.884405 19 1 0 0.848303 1.816970 -0.884218 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9808702 0.7244395 0.5870708 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 349.3969456483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.190148786687 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 1.0054 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 0.018144597 0.034737543 0.000013785 2 6 -0.018584604 0.035380257 -0.000006765 3 6 0.005924863 -0.000930839 -0.000002141 4 6 0.002757246 0.006648809 -0.000001817 5 6 -0.002757115 0.006648135 0.000016198 6 6 -0.005925611 -0.000898219 -0.000005095 7 6 -0.081496114 0.145669470 0.000028026 8 6 0.082768085 0.145820176 0.000023141 9 1 -0.004333876 -0.000331308 0.000004259 10 1 -0.001914372 -0.003672921 -0.000000781 11 1 0.001917923 -0.003664027 -0.000005704 12 1 0.004321167 -0.000340390 -0.000004610 13 1 -0.027033781 0.001396734 -0.013680669 14 1 0.027217304 0.001439906 0.013793160 15 16 -0.001374300 -0.046377264 -0.000007868 16 8 -0.201484193 -0.162201609 -0.000044197 17 8 0.201667285 -0.162158751 -0.000008680 18 1 0.027219949 0.001443288 -0.013789056 19 1 -0.027034454 0.001391011 0.013678815 ------------------------------------------------------------------- Cartesian Forces: Max 0.201667285 RMS 0.059099238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.257669093 RMS 0.048524352 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.68D-01 DEPred=-1.72D-01 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1139D-01 Trust test= 9.79D-01 RLast= 3.04D-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)= 0.07312892 RMS(Int)= 0.01317602 Iteration 2 RMS(Cart)= 0.01665575 RMS(Int)= 0.00260071 Iteration 3 RMS(Cart)= 0.00012794 RMS(Int)= 0.00259938 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00259938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72316 0.00186 -0.01793 0.00000 -0.02635 2.69681 R2 2.61195 0.00392 0.00722 0.00000 0.00675 2.61870 R3 2.76963 0.03951 0.09145 0.00000 0.08885 2.85849 R4 2.61206 0.00389 0.00723 0.00000 0.00676 2.61882 R5 2.76783 0.04017 0.09295 0.00000 0.09038 2.85821 R6 2.65678 0.00091 0.00377 0.00000 0.00424 2.66102 R7 2.07306 -0.00434 -0.00717 0.00000 -0.00717 2.06589 R8 2.62499 -0.00233 -0.00331 0.00000 -0.00237 2.62262 R9 2.07584 -0.00414 -0.00669 0.00000 -0.00669 2.06915 R10 2.65679 0.00093 0.00377 0.00000 0.00424 2.66104 R11 2.07583 -0.00413 -0.00668 0.00000 -0.00668 2.06914 R12 2.07303 -0.00433 -0.00714 0.00000 -0.00714 2.06588 R13 2.04989 0.02598 0.05577 0.00000 0.05577 2.10566 R14 2.98800 0.21092 0.30681 0.00000 0.31211 3.30011 R15 2.04989 0.02598 0.05577 0.00000 0.05577 2.10565 R16 2.05009 0.02616 0.05617 0.00000 0.05617 2.10626 R17 2.98412 0.21244 0.30695 0.00000 0.31226 3.29637 R18 2.05009 0.02616 0.05617 0.00000 0.05617 2.10626 R19 2.53261 0.25758 0.15194 0.00000 0.15194 2.68455 R20 2.53263 0.25767 0.15197 0.00000 0.15197 2.68460 A1 2.10013 -0.00371 -0.00263 0.00000 -0.00064 2.09949 A2 1.91331 0.02482 0.01915 0.00000 0.01048 1.92379 A3 2.26975 -0.02112 -0.01652 0.00000 -0.00985 2.25991 A4 2.10016 -0.00367 -0.00276 0.00000 -0.00077 2.09939 A5 1.91279 0.02476 0.01940 0.00000 0.01075 1.92354 A6 2.27024 -0.02109 -0.01664 0.00000 -0.00998 2.26026 A7 2.07130 0.00576 0.00785 0.00000 0.00614 2.07744 A8 2.11429 -0.00316 -0.00459 0.00000 -0.00373 2.11056 A9 2.09759 -0.00260 -0.00326 0.00000 -0.00241 2.09519 A10 2.11171 -0.00207 -0.00511 0.00000 -0.00539 2.10632 A11 2.08015 0.00087 0.00253 0.00000 0.00267 2.08282 A12 2.09132 0.00121 0.00258 0.00000 0.00272 2.09404 A13 2.11174 -0.00208 -0.00514 0.00000 -0.00542 2.10631 A14 2.09137 0.00120 0.00258 0.00000 0.00272 2.09409 A15 2.08008 0.00087 0.00257 0.00000 0.00271 2.08279 A16 2.07133 0.00577 0.00780 0.00000 0.00609 2.07742 A17 2.11435 -0.00317 -0.00458 0.00000 -0.00373 2.11062 A18 2.09750 -0.00259 -0.00322 0.00000 -0.00236 2.09514 A19 1.91516 -0.00891 -0.03478 0.00000 -0.03747 1.87769 A20 1.92387 0.01911 0.07395 0.00000 0.07705 2.00091 A21 1.91517 -0.00890 -0.03478 0.00000 -0.03747 1.87770 A22 1.90154 0.00280 0.00729 0.00000 0.00696 1.90850 A23 1.90635 -0.00695 -0.01764 0.00000 -0.01908 1.88726 A24 1.90155 0.00281 0.00729 0.00000 0.00696 1.90850 A25 1.91491 -0.00878 -0.03469 0.00000 -0.03738 1.87753 A26 1.92600 0.01843 0.07317 0.00000 0.07630 2.00230 A27 1.91492 -0.00878 -0.03469 0.00000 -0.03738 1.87754 A28 1.90075 0.00307 0.00765 0.00000 0.00730 1.90805 A29 1.90629 -0.00707 -0.01781 0.00000 -0.01925 1.88704 A30 1.90074 0.00307 0.00765 0.00000 0.00730 1.90805 A31 1.74881 -0.08712 -0.18567 0.00000 -0.17458 1.57424 A32 1.46494 0.02867 0.06164 0.00000 0.05610 1.52104 A33 1.46694 0.02833 0.06064 0.00000 0.05510 1.52204 A34 1.60249 0.03011 0.06338 0.00000 0.06338 1.66587 A35 3.06743 0.05878 0.12502 0.00000 0.11948 3.18691 A36 3.06943 0.05844 0.12402 0.00000 0.11848 3.18791 A37 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A38 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 -0.00021 0.00000 0.00001 0.00000 0.00001 -0.00020 D2 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D3 3.14143 0.00000 0.00001 0.00000 0.00001 3.14143 D4 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D5 0.00021 0.00000 -0.00001 0.00000 -0.00001 0.00020 D6 -3.14139 0.00000 -0.00001 0.00000 -0.00001 -3.14139 D7 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14145 D8 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D9 -2.09420 -0.00981 -0.03366 0.00000 -0.03255 -2.12675 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D11 2.09426 0.00981 0.03366 0.00000 0.03255 2.12681 D12 1.04744 -0.00981 -0.03367 0.00000 -0.03255 1.01489 D13 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14152 D14 -1.04728 0.00981 0.03366 0.00000 0.03255 -1.01473 D15 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D16 -3.14144 0.00000 -0.00001 0.00000 -0.00001 -3.14145 D17 3.14158 0.00000 0.00001 0.00000 0.00000 3.14158 D18 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D19 -2.09435 -0.00980 -0.03367 0.00000 -0.03257 -2.12691 D20 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D21 2.09450 0.00980 0.03368 0.00000 0.03258 2.12707 D22 1.04736 -0.00980 -0.03368 0.00000 -0.03257 1.01478 D23 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D24 -1.04699 0.00980 0.03368 0.00000 0.03257 -1.01442 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D27 3.14154 0.00000 0.00001 0.00000 0.00000 3.14154 D28 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00006 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 3.14145 0.00000 0.00001 0.00000 0.00001 3.14146 D31 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D32 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00012 D33 -0.00011 0.00000 0.00001 0.00000 0.00001 -0.00010 D34 3.14148 0.00000 0.00001 0.00000 0.00001 3.14149 D35 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14156 D36 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D38 -3.14155 0.00000 0.00001 0.00000 0.00001 -3.14155 D39 2.10245 0.00256 0.00639 0.00000 0.00747 2.10991 D40 -1.03912 0.00256 0.00640 0.00000 0.00747 -1.03165 D41 -2.10242 -0.00256 -0.00640 0.00000 -0.00747 -2.10990 D42 1.03919 -0.00256 -0.00639 0.00000 -0.00747 1.03173 D43 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D44 3.14156 0.00000 0.00001 0.00000 0.00001 3.14157 D45 2.10288 0.00248 0.00629 0.00000 0.00737 2.11025 D46 -1.03868 0.00248 0.00630 0.00000 0.00738 -1.03131 D47 -2.10299 -0.00248 -0.00630 0.00000 -0.00737 -2.11036 D48 1.03863 -0.00247 -0.00629 0.00000 -0.00737 1.03126 Item Value Threshold Converged? Maximum Force 0.257669 0.000450 NO RMS Force 0.048524 0.000300 NO Maximum Displacement 0.450151 0.001800 NO RMS Displacement 0.087547 0.001200 NO Predicted change in Energy=-1.221116D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.097322 -0.111897 -0.000034 2 6 0 -3.670233 -0.111990 -0.000040 3 6 0 -2.971262 1.084644 -0.000036 4 6 0 -3.689798 2.295676 0.000099 5 6 0 -5.077629 2.295711 0.000218 6 6 0 -5.796225 1.084705 0.000215 7 6 0 -5.620351 -1.531241 -0.000265 8 6 0 -3.147803 -1.531396 -0.000182 9 1 0 -1.878106 1.096785 -0.000177 10 1 0 -3.142637 3.244105 0.000120 11 1 0 -5.624783 3.244143 0.000448 12 1 0 -6.889375 1.096949 0.000408 13 1 0 -6.262749 -1.653118 -0.902517 14 1 0 -2.505160 -1.653571 0.902247 15 16 0 -4.382760 -2.763343 -0.000424 16 8 0 -5.433879 -3.718993 -0.000660 17 8 0 -3.331626 -3.719010 -0.000500 18 1 0 -2.505030 -1.653350 -0.902549 19 1 0 -6.262799 -1.653402 0.901912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427088 0.000000 3 C 2.439639 1.385819 0.000000 4 C 2.788822 2.407746 1.408153 0.000000 5 C 2.407688 2.788868 2.429705 1.387831 0.000000 6 C 1.385757 2.439656 2.824964 2.429709 1.408161 7 C 1.512646 2.411894 3.722973 4.286295 3.865243 8 C 2.411556 1.512497 2.621990 3.865261 4.286138 9 H 3.438642 2.161679 1.093223 2.172457 3.416778 10 H 3.883754 3.397313 2.166251 1.094944 2.154912 11 H 3.397237 3.883799 3.421201 2.154938 1.094944 12 H 2.161658 3.438664 3.918133 3.416759 2.172431 13 H 2.132617 3.148122 4.375351 4.798725 4.220508 14 H 3.148043 2.132602 2.920477 4.220639 4.798758 15 S 2.746045 2.745426 4.098698 5.106258 5.106552 16 O 3.622763 4.015086 5.398093 6.262433 6.025245 17 O 4.016086 3.622878 4.817152 6.025341 6.263018 18 H 3.148108 2.132607 2.920362 4.220576 4.798785 19 H 2.132623 3.148152 4.375456 4.798835 4.220565 6 7 8 9 10 6 C 0.000000 7 C 2.621851 0.000000 8 C 3.722651 2.472549 0.000000 9 H 3.918138 4.572846 2.918813 0.000000 10 H 3.421190 5.379870 4.775505 2.491992 0.000000 11 H 2.166233 4.775386 5.379703 4.318418 2.482146 12 H 1.093219 2.918528 4.572479 5.011269 4.318371 13 H 2.920315 1.114265 3.245291 5.253691 5.876448 14 H 4.375263 3.245598 1.114582 2.961761 5.020702 15 S 4.099434 1.746342 1.744365 4.601508 6.134113 16 O 4.817345 2.195685 3.164130 5.986254 7.330384 17 O 5.399067 3.166164 2.195323 5.030368 6.965680 18 H 4.375373 3.245651 1.114583 2.961512 5.020600 19 H 2.920270 1.114265 3.245282 5.253839 5.876582 11 12 13 14 15 11 H 0.000000 12 H 2.491914 0.000000 13 H 5.020509 2.961554 0.000000 14 H 5.876470 5.253572 4.168530 0.000000 15 S 6.134534 4.602714 2.362357 2.360463 0.000000 16 O 6.965753 5.031080 2.401711 3.695754 1.420605 17 O 7.331035 5.987574 3.697705 2.400840 1.420627 18 H 5.876538 5.253757 3.757718 1.804796 2.360462 19 H 5.020523 2.961374 1.804429 3.757638 2.362356 16 17 18 19 16 O 0.000000 17 O 2.102252 0.000000 18 H 3.695732 2.400813 0.000000 19 H 2.401752 3.697682 4.168561 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806496 0.713692 -0.000151 2 6 0 -0.806065 -0.713396 -0.000146 3 6 0 -2.002533 -1.412651 -0.000150 4 6 0 -3.213736 -0.694402 -0.000285 5 6 0 -3.214099 0.693429 -0.000403 6 6 0 -2.003263 1.412312 -0.000400 7 6 0 0.612724 1.237058 0.000080 8 6 0 0.613465 -1.235490 -0.000004 9 1 0 -2.014415 -2.505810 -0.000009 10 1 0 -4.162035 -1.241787 -0.000306 11 1 0 -4.162661 1.240359 -0.000633 12 1 0 -2.015766 2.505460 -0.000593 13 1 0 0.734448 1.879484 0.902332 14 1 0 0.735793 -1.878104 -0.902433 15 16 0 1.845119 -0.000242 0.000239 16 8 0 2.800520 1.051104 0.000474 17 8 0 2.801035 -1.051148 0.000314 18 1 0 0.735571 -1.878234 0.902364 19 1 0 0.734732 1.879534 -0.902098 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8559592 0.6507182 0.5336407 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 340.3439409087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.355855155493E-01 A.U. after 18 cycles NFock= 17 Conv=0.17D-08 -V/T= 1.0010 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 0.010907755 -0.015393809 0.000005812 2 6 -0.011022707 -0.015236796 -0.000012853 3 6 0.004600620 -0.003080288 -0.000001757 4 6 0.005090682 0.001545971 -0.000002186 5 6 -0.005094431 0.001544877 0.000014786 6 6 -0.004599453 -0.002996724 -0.000005614 7 6 -0.022047008 0.063179652 0.000015007 8 6 0.022724298 0.063473773 0.000006532 9 1 -0.002650608 -0.000126444 0.000003756 10 1 -0.000986701 -0.002606390 -0.000000749 11 1 0.000990927 -0.002601986 -0.000005030 12 1 0.002646169 -0.000133192 -0.000004062 13 1 -0.005197681 -0.001718561 0.005086878 14 1 0.005226384 -0.001637145 -0.005129851 15 16 -0.000712993 -0.003945526 -0.000001160 16 8 -0.069508821 -0.038425919 -0.000013696 17 8 0.069605431 -0.038485512 0.000001507 18 1 0.005225832 -0.001638488 0.005130683 19 1 -0.005197695 -0.001717493 -0.005088002 ------------------------------------------------------------------- Cartesian Forces: Max 0.069605431 RMS 0.019979884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077391132 RMS 0.013702755 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 --- 0.01740 0.01759 0.01945 0.02085 0.02127 Eigenvalues --- 0.02134 0.02188 0.02223 0.02240 0.03358 Eigenvalues --- 0.04812 0.05017 0.05236 0.06335 0.08098 Eigenvalues --- 0.08117 0.11219 0.11282 0.12013 0.12044 Eigenvalues --- 0.15794 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18823 0.22000 0.22603 0.24140 0.24666 Eigenvalues --- 0.24891 0.33649 0.33654 0.33800 0.33804 Eigenvalues --- 0.35228 0.36898 0.37230 0.37230 0.37230 Eigenvalues --- 0.37652 0.40801 0.41964 0.43714 0.46220 Eigenvalues --- 0.47667 0.48709 0.57335 0.73082 1.73677 Eigenvalues --- 2.12378 RFO step: Lambda=-1.71409180D-02 EMin= 1.74028215D-02 Quartic linear search produced a step of 0.42628. Iteration 1 RMS(Cart)= 0.04009876 RMS(Int)= 0.00165152 Iteration 2 RMS(Cart)= 0.00152052 RMS(Int)= 0.00096979 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00096979 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69681 -0.00528 -0.01123 -0.02966 -0.04398 2.65283 R2 2.61870 -0.00210 0.00288 -0.00844 -0.00572 2.61298 R3 2.85849 -0.01744 0.03788 -0.08256 -0.04569 2.81279 R4 2.61882 -0.00218 0.00288 -0.00862 -0.00590 2.61292 R5 2.85821 -0.01738 0.03853 -0.08226 -0.04474 2.81346 R6 2.66102 -0.00145 0.00181 -0.00387 -0.00191 2.65912 R7 2.06589 -0.00265 -0.00305 -0.00722 -0.01027 2.05562 R8 2.62262 0.00306 -0.00101 0.01149 0.01078 2.63340 R9 2.06915 -0.00275 -0.00285 -0.00777 -0.01062 2.05852 R10 2.66104 -0.00144 0.00181 -0.00386 -0.00190 2.65914 R11 2.06914 -0.00275 -0.00285 -0.00777 -0.01062 2.05853 R12 2.06588 -0.00265 -0.00305 -0.00721 -0.01026 2.05563 R13 2.10566 -0.00093 0.02377 -0.01899 0.00478 2.11044 R14 3.30011 0.04949 0.13305 0.01679 0.15173 3.45183 R15 2.10565 -0.00093 0.02377 -0.01899 0.00478 2.11044 R16 2.10626 -0.00096 0.02394 -0.01919 0.00475 2.11100 R17 3.29637 0.05027 0.13311 0.01736 0.15236 3.44873 R18 2.10626 -0.00096 0.02394 -0.01920 0.00475 2.11100 R19 2.68455 0.07728 0.06477 0.01060 0.07537 2.75993 R20 2.68460 0.07739 0.06478 0.01066 0.07544 2.76004 A1 2.09949 0.00096 -0.00027 0.00907 0.00953 2.10902 A2 1.92379 0.01052 0.00447 0.01897 0.02038 1.94417 A3 2.25991 -0.01147 -0.00420 -0.02804 -0.02991 2.22999 A4 2.09939 0.00101 -0.00033 0.00921 0.00961 2.10900 A5 1.92354 0.01050 0.00458 0.01916 0.02068 1.94422 A6 2.26026 -0.01151 -0.00425 -0.02837 -0.03029 2.22997 A7 2.07744 0.00001 0.00262 -0.00817 -0.00615 2.07128 A8 2.11056 -0.00011 -0.00159 0.00364 0.00235 2.11291 A9 2.09519 0.00009 -0.00103 0.00453 0.00380 2.09899 A10 2.10632 -0.00100 -0.00230 -0.00097 -0.00340 2.10292 A11 2.08282 0.00004 0.00114 -0.00284 -0.00163 2.08119 A12 2.09404 0.00096 0.00116 0.00381 0.00503 2.09907 A13 2.10631 -0.00100 -0.00231 -0.00098 -0.00342 2.10289 A14 2.09409 0.00096 0.00116 0.00377 0.00500 2.09908 A15 2.08279 0.00004 0.00115 -0.00279 -0.00158 2.08121 A16 2.07742 0.00001 0.00260 -0.00816 -0.00616 2.07126 A17 2.11062 -0.00011 -0.00159 0.00359 0.00231 2.11293 A18 2.09514 0.00010 -0.00101 0.00456 0.00386 2.09900 A19 1.87769 0.00268 -0.01597 0.02673 0.00961 1.88730 A20 2.00091 -0.00359 0.03284 -0.01703 0.01664 2.01756 A21 1.87770 0.00268 -0.01597 0.02675 0.00963 1.88733 A22 1.90850 0.00178 0.00297 0.00758 0.01008 1.91859 A23 1.88726 -0.00559 -0.00814 -0.05462 -0.06304 1.82422 A24 1.90850 0.00178 0.00297 0.00759 0.01009 1.91859 A25 1.87753 0.00269 -0.01594 0.02632 0.00924 1.88677 A26 2.00230 -0.00385 0.03252 -0.01744 0.01593 2.01823 A27 1.87754 0.00269 -0.01593 0.02634 0.00925 1.88679 A28 1.90805 0.00192 0.00311 0.00826 0.01092 1.91897 A29 1.88704 -0.00564 -0.00821 -0.05485 -0.06334 1.82369 A30 1.90805 0.00192 0.00311 0.00827 0.01094 1.91898 A31 1.57424 -0.01357 -0.07442 -0.00366 -0.07364 1.50060 A32 1.52104 -0.00551 0.02391 -0.06032 -0.03862 1.48242 A33 1.52204 -0.00553 0.02349 -0.06019 -0.03892 1.48312 A34 1.66587 0.02461 0.02702 0.12417 0.15119 1.81706 A35 3.18691 0.01911 0.05093 0.06385 0.11257 3.29947 A36 3.18791 0.01908 0.05051 0.06398 0.11226 3.30017 A37 3.14162 0.00000 0.00000 0.00004 0.00004 3.14166 A38 3.14162 0.00000 0.00000 0.00003 0.00003 3.14165 D1 -0.00020 0.00000 0.00000 0.00009 0.00009 -0.00011 D2 3.14149 0.00000 0.00000 0.00003 0.00003 3.14152 D3 3.14143 0.00000 0.00000 0.00004 0.00005 3.14148 D4 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D5 0.00020 0.00000 0.00000 -0.00011 -0.00012 0.00008 D6 -3.14139 0.00000 0.00000 -0.00010 -0.00011 -3.14150 D7 -3.14145 0.00000 0.00000 -0.00006 -0.00006 -3.14151 D8 0.00015 0.00000 0.00000 -0.00005 -0.00005 0.00009 D9 -2.12675 -0.00189 -0.01387 -0.01820 -0.03185 -2.15860 D10 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D11 2.12681 0.00190 0.01388 0.01824 0.03189 2.15870 D12 1.01489 -0.00190 -0.01388 -0.01825 -0.03190 0.98299 D13 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D14 -1.01473 0.00189 0.01387 0.01819 0.03184 -0.98289 D15 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D16 -3.14145 0.00000 0.00000 -0.00008 -0.00008 -3.14152 D17 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14157 D18 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00003 D19 -2.12691 -0.00192 -0.01388 -0.01854 -0.03220 -2.15911 D20 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 D21 2.12707 0.00192 0.01389 0.01859 0.03225 2.15932 D22 1.01478 -0.00192 -0.01388 -0.01861 -0.03227 0.98252 D23 -3.14141 0.00000 0.00000 -0.00005 -0.00005 -3.14146 D24 -1.01442 0.00192 0.01388 0.01853 0.03219 -0.98223 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D27 3.14154 0.00000 0.00000 0.00004 0.00005 3.14159 D28 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D29 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D30 3.14146 0.00000 0.00000 0.00009 0.00009 3.14155 D31 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14157 D32 -0.00012 0.00000 0.00000 0.00008 0.00008 -0.00004 D33 -0.00010 0.00000 0.00000 0.00008 0.00008 -0.00002 D34 3.14149 0.00000 0.00000 0.00007 0.00008 3.14156 D35 -3.14156 0.00000 0.00000 -0.00003 -0.00004 3.14159 D36 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D38 -3.14155 0.00000 0.00000 0.00003 0.00004 -3.14151 D39 2.10991 0.00234 0.00318 0.02862 0.03225 2.14216 D40 -1.03165 0.00234 0.00319 0.02866 0.03228 -0.99936 D41 -2.10990 -0.00234 -0.00319 -0.02865 -0.03228 -2.14218 D42 1.03173 -0.00234 -0.00318 -0.02862 -0.03224 0.99948 D43 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D44 3.14157 0.00000 0.00000 0.00003 0.00004 -3.14157 D45 2.11025 0.00229 0.00314 0.02835 0.03194 2.14219 D46 -1.03131 0.00229 0.00314 0.02839 0.03198 -0.99933 D47 -2.11036 -0.00229 -0.00314 -0.02839 -0.03198 -2.14234 D48 1.03126 -0.00229 -0.00314 -0.02835 -0.03194 0.99933 Item Value Threshold Converged? Maximum Force 0.077391 0.000450 NO RMS Force 0.013703 0.000300 NO Maximum Displacement 0.190656 0.001800 NO RMS Displacement 0.039584 0.001200 NO Predicted change in Energy=-1.464774D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.085822 -0.114962 -0.000025 2 6 0 -3.682005 -0.115063 -0.000077 3 6 0 -2.973159 1.072115 -0.000043 4 6 0 -3.686987 2.284757 0.000129 5 6 0 -5.080525 2.284878 0.000255 6 6 0 -5.794538 1.072329 0.000189 7 6 0 -5.628859 -1.500835 -0.000229 8 6 0 -3.138975 -1.501318 -0.000215 9 1 0 -1.885381 1.076295 -0.000146 10 1 0 -3.137837 3.225533 0.000158 11 1 0 -5.629523 3.225746 0.000423 12 1 0 -6.882320 1.076663 0.000315 13 1 0 -6.303680 -1.609614 -0.883417 14 1 0 -2.463673 -1.609682 0.883032 15 16 0 -4.382971 -2.836630 -0.000432 16 8 0 -5.534769 -3.734624 -0.000681 17 8 0 -3.231238 -3.734803 -0.000457 18 1 0 -2.463558 -1.609485 -0.883399 19 1 0 -6.303706 -1.609895 0.882902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403817 0.000000 3 C 2.423323 1.382698 0.000000 4 C 2.777659 2.399825 1.407143 0.000000 5 C 2.399845 2.777692 2.431416 1.393537 0.000000 6 C 1.382728 2.423365 2.821379 2.431409 1.407156 7 C 1.488467 2.389687 3.697677 4.254594 3.825218 8 C 2.390020 1.488819 2.578769 3.825530 4.254984 9 H 3.414955 2.155734 1.087786 2.169370 3.416082 10 H 3.866982 3.384627 2.159706 1.089323 2.158441 11 H 3.384662 3.867018 3.419707 2.158450 1.089326 12 H 2.155777 3.415001 3.909164 3.416086 2.169389 13 H 2.120741 3.144384 4.366278 4.774291 4.176607 14 H 3.144781 2.120873 2.869048 4.176443 4.774391 15 S 2.810957 2.810388 4.155220 5.168462 5.168793 16 O 3.647398 4.066198 5.446704 6.296606 6.036617 17 O 4.067276 3.647699 4.813841 6.036788 6.297334 18 H 3.144872 2.120888 2.868970 4.176425 4.774455 19 H 2.120761 3.144438 4.366384 4.774392 4.176660 6 7 8 9 10 6 C 0.000000 7 C 2.578492 0.000000 8 C 3.698063 2.489884 0.000000 9 H 3.909159 4.544802 2.866284 0.000000 10 H 3.419699 5.342634 4.726851 2.487543 0.000000 11 H 2.159729 4.726580 5.343029 4.317260 2.491686 12 H 1.087791 2.866123 4.545176 4.996939 4.317267 13 H 2.869286 1.116797 3.287420 5.245535 5.846529 14 H 4.366607 3.287918 1.117095 2.885984 4.961176 15 S 4.156018 1.826632 1.824989 4.642083 6.188713 16 O 4.813968 2.235771 3.275285 6.038459 7.361323 17 O 5.447846 3.277072 2.235390 4.995798 6.960963 18 H 4.366724 3.287997 1.117096 2.885800 4.961121 19 H 2.869279 1.116796 3.287432 5.245664 5.846651 11 12 13 14 15 11 H 0.000000 12 H 2.487580 0.000000 13 H 4.961488 2.886502 0.000000 14 H 5.846621 5.245960 4.226819 0.000000 15 S 6.189207 4.643340 2.444249 2.443280 0.000000 16 O 6.961015 4.996437 2.426132 3.837703 1.460491 17 O 7.362134 6.039918 3.838743 2.426077 1.460550 18 H 5.846703 5.246123 3.840122 1.766431 2.443289 19 H 4.961523 2.886407 1.766318 3.840034 2.444255 16 17 18 19 16 O 0.000000 17 O 2.303531 0.000000 18 H 3.837675 2.426087 0.000000 19 H 2.426203 3.838700 4.226885 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817975 0.702110 -0.000160 2 6 0 -0.817558 -0.701707 -0.000108 3 6 0 -2.004577 -1.410819 -0.000142 4 6 0 -3.217379 -0.697263 -0.000313 5 6 0 -3.217813 0.696274 -0.000440 6 6 0 -2.005425 1.410559 -0.000374 7 6 0 0.567776 1.245458 0.000045 8 6 0 0.568818 -1.244426 0.000030 9 1 0 -2.008513 -2.498598 -0.000039 10 1 0 -4.158032 -1.246625 -0.000342 11 1 0 -4.158804 1.245061 -0.000608 12 1 0 -2.010003 2.498341 -0.000499 13 1 0 0.676404 1.920304 0.883232 14 1 0 0.677335 -1.919704 -0.883217 15 16 0 1.903851 -0.000130 0.000248 16 8 0 2.801587 1.151870 0.000496 17 8 0 2.802283 -1.151661 0.000272 18 1 0 0.677138 -1.919818 0.883214 19 1 0 0.676685 1.920330 -0.883086 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7378806 0.6452440 0.5255957 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 338.5678470959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.169034027161E-01 A.U. after 18 cycles NFock= 17 Conv=0.27D-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 -0.001505745 -0.014249978 0.000001120 2 6 0.001534255 -0.014372877 -0.000006728 3 6 0.004409763 0.006507107 0.000001924 4 6 0.001589585 -0.000274144 -0.000001405 5 6 -0.001595898 -0.000290439 0.000002705 6 6 -0.004376258 0.006529552 0.000000300 7 6 -0.017408121 0.024393588 0.000010022 8 6 0.017727048 0.024842973 -0.000002113 9 1 -0.000055244 0.000222221 0.000000974 10 1 -0.000438578 -0.000149347 0.000000274 11 1 0.000439506 -0.000150802 -0.000000774 12 1 0.000060782 0.000216515 -0.000001693 13 1 0.000739130 -0.003892918 0.004806932 14 1 -0.000785550 -0.003876569 -0.004869551 15 16 -0.000326612 0.013004919 0.000002277 16 8 0.005939684 -0.015330657 -0.000006520 17 8 -0.005900971 -0.015361430 0.000001579 18 1 -0.000786809 -0.003877150 0.004869322 19 1 0.000740033 -0.003890563 -0.004808648 ------------------------------------------------------------------- Cartesian Forces: Max 0.024842973 RMS 0.007539124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021724288 RMS 0.004411900 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= -1.87D-02 DEPred=-1.46D-02 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 8.4853D-01 1.1608D+00 Trust test= 1.28D+00 RLast= 3.87D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01740 0.01756 0.01931 0.02086 0.02127 Eigenvalues --- 0.02134 0.02188 0.02223 0.02241 0.03329 Eigenvalues --- 0.04733 0.05077 0.05142 0.06143 0.07659 Eigenvalues --- 0.08003 0.11353 0.11440 0.12170 0.12267 Eigenvalues --- 0.15794 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.22000 0.22212 0.22570 0.24129 0.24670 Eigenvalues --- 0.27574 0.31213 0.33654 0.33706 0.33804 Eigenvalues --- 0.33876 0.36877 0.37191 0.37230 0.37230 Eigenvalues --- 0.37230 0.38097 0.41947 0.43666 0.43901 Eigenvalues --- 0.46380 0.47678 0.49391 0.72752 1.75422 Eigenvalues --- 2.12378 RFO step: Lambda=-7.87984847D-03 EMin= 1.73985256D-02 Quartic linear search produced a step of -0.03331. Iteration 1 RMS(Cart)= 0.02160764 RMS(Int)= 0.00040762 Iteration 2 RMS(Cart)= 0.00040983 RMS(Int)= 0.00017133 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00017133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65283 0.00972 0.00147 0.01775 0.01939 2.67223 R2 2.61298 0.00742 0.00019 0.01384 0.01404 2.62701 R3 2.81279 -0.00579 0.00152 -0.02022 -0.01864 2.79416 R4 2.61292 0.00743 0.00020 0.01383 0.01403 2.62695 R5 2.81346 -0.00599 0.00149 -0.02035 -0.01880 2.79466 R6 2.65912 -0.00016 0.00006 -0.00111 -0.00106 2.65806 R7 2.05562 -0.00005 0.00034 -0.00237 -0.00202 2.05359 R8 2.63340 0.00157 -0.00036 0.00435 0.00398 2.63739 R9 2.05852 -0.00035 0.00035 -0.00325 -0.00290 2.05562 R10 2.65914 -0.00017 0.00006 -0.00113 -0.00107 2.65806 R11 2.05853 -0.00035 0.00035 -0.00326 -0.00290 2.05562 R12 2.05563 -0.00006 0.00034 -0.00238 -0.00204 2.05359 R13 2.11044 -0.00387 -0.00016 -0.00761 -0.00777 2.10267 R14 3.45183 0.01428 -0.00505 0.05726 0.05209 3.50392 R15 2.11044 -0.00387 -0.00016 -0.00761 -0.00777 2.10267 R16 2.11100 -0.00395 -0.00016 -0.00781 -0.00797 2.10304 R17 3.44873 0.01469 -0.00508 0.05779 0.05260 3.50133 R18 2.11100 -0.00395 -0.00016 -0.00781 -0.00797 2.10303 R19 2.75993 0.00474 -0.00251 0.02287 0.02036 2.78029 R20 2.76004 0.00479 -0.00251 0.02291 0.02040 2.78043 A1 2.10902 -0.00190 -0.00032 -0.00319 -0.00353 2.10548 A2 1.94417 0.00427 -0.00068 0.01993 0.01936 1.96353 A3 2.22999 -0.00237 0.00100 -0.01674 -0.01582 2.21417 A4 2.10900 -0.00186 -0.00032 -0.00305 -0.00340 2.10560 A5 1.94422 0.00424 -0.00069 0.01996 0.01938 1.96360 A6 2.22997 -0.00238 0.00101 -0.01691 -0.01598 2.21399 A7 2.07128 0.00024 0.00021 -0.00012 0.00011 2.07139 A8 2.11291 0.00011 -0.00008 0.00123 0.00114 2.11405 A9 2.09899 -0.00035 -0.00013 -0.00111 -0.00125 2.09774 A10 2.10292 0.00163 0.00011 0.00319 0.00331 2.10623 A11 2.08119 -0.00050 0.00005 -0.00044 -0.00039 2.08080 A12 2.09907 -0.00113 -0.00017 -0.00275 -0.00292 2.09615 A13 2.10289 0.00164 0.00011 0.00323 0.00334 2.10624 A14 2.09908 -0.00113 -0.00017 -0.00278 -0.00295 2.09614 A15 2.08121 -0.00051 0.00005 -0.00045 -0.00040 2.08081 A16 2.07126 0.00026 0.00021 -0.00006 0.00017 2.07142 A17 2.11293 0.00009 -0.00008 0.00116 0.00107 2.11400 A18 2.09900 -0.00035 -0.00013 -0.00110 -0.00124 2.09776 A19 1.88730 0.00520 -0.00032 0.03698 0.03650 1.92380 A20 2.01756 -0.00582 -0.00055 -0.02562 -0.02611 1.99144 A21 1.88733 0.00520 -0.00032 0.03700 0.03652 1.92384 A22 1.91859 -0.00080 -0.00034 -0.01018 -0.01028 1.90831 A23 1.82422 -0.00254 0.00210 -0.02735 -0.02603 1.79819 A24 1.91859 -0.00080 -0.00034 -0.01016 -0.01026 1.90833 A25 1.88677 0.00521 -0.00031 0.03686 0.03639 1.92316 A26 2.01823 -0.00586 -0.00053 -0.02576 -0.02623 1.99200 A27 1.88679 0.00521 -0.00031 0.03688 0.03641 1.92320 A28 1.91897 -0.00079 -0.00036 -0.00995 -0.01008 1.90889 A29 1.82369 -0.00254 0.00211 -0.02739 -0.02606 1.79764 A30 1.91898 -0.00079 -0.00036 -0.00993 -0.01006 1.90892 A31 1.50060 0.00316 0.00245 0.01149 0.01361 1.51420 A32 1.48242 0.00928 0.00129 0.03226 0.03372 1.51613 A33 1.48312 0.00928 0.00130 0.03220 0.03367 1.51678 A34 1.81706 -0.02172 -0.00504 -0.07595 -0.08099 1.73607 A35 3.29947 -0.01244 -0.00375 -0.04369 -0.04727 3.25220 A36 3.30017 -0.01244 -0.00374 -0.04375 -0.04732 3.25285 A37 3.14166 0.00000 0.00000 0.00006 0.00006 3.14172 A38 3.14165 0.00000 0.00000 0.00006 0.00007 3.14172 D1 -0.00011 0.00000 0.00000 0.00007 0.00006 -0.00004 D2 3.14152 0.00000 0.00000 0.00002 0.00002 3.14154 D3 3.14148 0.00000 0.00000 0.00004 0.00003 3.14152 D4 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D5 0.00008 0.00000 0.00000 -0.00006 -0.00005 0.00003 D6 -3.14150 0.00000 0.00000 -0.00006 -0.00006 -3.14156 D7 -3.14151 0.00000 0.00000 -0.00002 -0.00002 -3.14153 D8 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00007 D9 -2.15860 0.00108 0.00106 0.00232 0.00377 -2.15483 D10 0.00004 0.00000 0.00000 0.00001 0.00001 0.00004 D11 2.15870 -0.00108 -0.00106 -0.00227 -0.00373 2.15497 D12 0.98299 0.00108 0.00106 0.00229 0.00374 0.98673 D13 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D14 -0.98289 -0.00108 -0.00106 -0.00231 -0.00376 -0.98665 D15 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D16 -3.14152 0.00000 0.00000 -0.00005 -0.00005 -3.14157 D17 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14155 D18 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 D19 -2.15911 0.00108 0.00107 0.00219 0.00366 -2.15545 D20 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D21 2.15932 -0.00108 -0.00107 -0.00214 -0.00361 2.15571 D22 0.98252 0.00108 0.00107 0.00214 0.00361 0.98613 D23 -3.14146 0.00000 0.00000 -0.00004 -0.00004 -3.14151 D24 -0.98223 -0.00108 -0.00107 -0.00219 -0.00366 -0.98589 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D27 3.14159 0.00000 0.00000 0.00002 0.00001 -3.14158 D28 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 D29 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D30 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D31 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D32 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D33 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D34 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D35 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D36 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D38 -3.14151 0.00000 0.00000 0.00007 0.00007 -3.14144 D39 2.14216 0.00198 -0.00107 0.02218 0.02107 2.16323 D40 -0.99936 0.00198 -0.00108 0.02225 0.02114 -0.97822 D41 -2.14218 -0.00198 0.00108 -0.02222 -0.02111 -2.16328 D42 0.99948 -0.00198 0.00107 -0.02215 -0.02104 0.97845 D43 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D44 -3.14157 0.00000 0.00000 0.00007 0.00007 -3.14151 D45 2.14219 0.00197 -0.00106 0.02208 0.02099 2.16318 D46 -0.99933 0.00198 -0.00107 0.02215 0.02105 -0.97827 D47 -2.14234 -0.00198 0.00107 -0.02213 -0.02103 -2.16337 D48 0.99933 -0.00197 0.00106 -0.02206 -0.02096 0.97837 Item Value Threshold Converged? Maximum Force 0.021724 0.000450 NO RMS Force 0.004412 0.000300 NO Maximum Displacement 0.084664 0.001800 NO RMS Displacement 0.021622 0.001200 NO Predicted change in Energy=-4.109862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.090980 -0.115214 -0.000014 2 6 0 -3.676899 -0.115276 -0.000103 3 6 0 -2.968339 1.080709 -0.000045 4 6 0 -3.685898 2.290497 0.000139 5 6 0 -5.081543 2.290613 0.000264 6 6 0 -5.799312 1.080945 0.000186 7 6 0 -5.656928 -1.481220 -0.000200 8 6 0 -3.110879 -1.481543 -0.000242 9 1 0 -1.881663 1.089847 -0.000133 10 1 0 -3.140272 3.231547 0.000181 11 1 0 -5.627001 3.231762 0.000416 12 1 0 -6.885987 1.090250 0.000285 13 1 0 -6.336074 -1.616108 -0.871198 14 1 0 -2.431244 -1.615801 0.870717 15 16 0 -4.383075 -2.828567 -0.000428 16 8 0 -5.505794 -3.779419 -0.000759 17 8 0 -3.260411 -3.779605 -0.000380 18 1 0 -2.431135 -1.615624 -0.871142 19 1 0 -6.336091 -1.616387 0.870739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414081 0.000000 3 C 2.436356 1.390121 0.000000 4 C 2.785982 2.405790 1.406584 0.000000 5 C 2.405845 2.785916 2.435056 1.395645 0.000000 6 C 1.390155 2.436305 2.830973 2.435064 1.406587 7 C 1.478604 2.405477 3.713757 4.255680 3.815467 8 C 2.405754 1.478872 2.566213 3.815617 4.255899 9 H 3.428102 2.162220 1.086715 2.167217 3.417759 10 H 3.873767 3.389571 2.157699 1.087788 2.157288 11 H 3.389626 3.873701 3.419870 2.157280 1.087789 12 H 2.162219 3.428051 3.917659 3.417771 2.167231 13 H 2.135862 3.175298 4.401518 4.800440 4.194730 14 H 3.175552 2.135781 2.884071 4.194190 4.800192 15 S 2.804178 2.803682 4.157392 5.166321 5.166610 16 O 3.687611 4.095217 5.482656 6.336869 6.084840 17 O 4.096187 3.687923 4.869082 6.084997 6.337513 18 H 3.175668 2.135809 2.884026 4.194203 4.800281 19 H 2.135893 3.175375 4.401630 4.800543 4.194791 6 7 8 9 10 6 C 0.000000 7 C 2.566118 0.000000 8 C 3.714030 2.546050 0.000000 9 H 3.917660 4.567605 2.850090 0.000000 10 H 3.419881 5.342633 4.713181 2.484145 0.000000 11 H 2.157708 4.713077 5.342856 4.314553 2.486729 12 H 1.086714 2.850095 4.567883 5.004324 4.314572 13 H 2.884704 1.112687 3.343435 5.284196 5.871304 14 H 4.401608 3.343897 1.112878 2.894987 4.975675 15 S 4.158126 1.854197 1.852824 4.648766 6.186238 16 O 4.869219 2.303163 3.319014 6.069932 7.399280 17 O 5.483701 3.320523 2.302923 5.060880 7.012182 18 H 4.401740 3.344001 1.112878 2.894848 4.975655 19 H 2.884718 1.112685 3.343469 5.284322 5.871422 11 12 13 14 15 11 H 0.000000 12 H 2.484174 0.000000 13 H 4.976378 2.895904 0.000000 14 H 5.871044 5.284420 4.275742 0.000000 15 S 6.186674 4.649913 2.458151 2.457507 0.000000 16 O 7.012228 5.061483 2.475266 3.859220 1.471264 17 O 7.400001 6.071267 3.859890 2.475556 1.471342 18 H 5.871143 5.284585 3.904939 1.741859 2.457528 19 H 4.976427 2.895852 1.741937 3.904847 2.458167 16 17 18 19 16 O 0.000000 17 O 2.245383 0.000000 18 H 3.859159 2.475630 0.000000 19 H 2.475400 3.859814 4.275843 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819607 0.707272 -0.000170 2 6 0 -0.819284 -0.706809 -0.000081 3 6 0 -2.015138 -1.415589 -0.000139 4 6 0 -3.225059 -0.698253 -0.000323 5 6 0 -3.225431 0.697392 -0.000448 6 6 0 -2.015896 1.415384 -0.000370 7 6 0 0.546295 1.273472 0.000016 8 6 0 0.547087 -1.272577 0.000058 9 1 0 -2.024075 -2.502267 -0.000051 10 1 0 -4.166008 -1.244052 -0.000364 11 1 0 -4.166681 1.242677 -0.000600 12 1 0 -2.025401 2.502057 -0.000469 13 1 0 0.681058 1.952643 0.871014 14 1 0 0.681471 -1.952187 -0.870901 15 16 0 1.893877 -0.000133 0.000244 16 8 0 2.844522 1.122762 0.000575 17 8 0 2.845123 -1.122621 0.000196 18 1 0 0.681294 -1.952296 0.870958 19 1 0 0.681338 1.952660 -0.870923 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7295994 0.6383857 0.5206426 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 337.4903575884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000000 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.127378895692E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004135782 -0.005107890 -0.000000810 2 6 -0.004111447 -0.005215925 -0.000001701 3 6 -0.001561212 0.002276849 0.000001550 4 6 0.000208248 -0.001875168 -0.000000769 5 6 -0.000210365 -0.001882263 -0.000000334 6 6 0.001574792 0.002268218 0.000000434 7 6 -0.007089973 0.005801145 0.000009139 8 6 0.007324906 0.006146917 -0.000007178 9 1 0.000157791 -0.000279480 0.000000056 10 1 0.000005794 0.000608141 0.000000357 11 1 -0.000006843 0.000607898 0.000000192 12 1 -0.000158413 -0.000280461 -0.000000661 13 1 0.001380438 -0.002450917 0.002491748 14 1 -0.001412199 -0.002468602 -0.002517902 15 16 -0.000218185 -0.001478445 -0.000000165 16 8 -0.000034596 0.004118937 -0.000007713 17 8 0.000047573 0.004126681 0.000008823 18 1 -0.001413935 -0.002467551 0.002517889 19 1 0.001381843 -0.002448084 -0.002492954 ------------------------------------------------------------------- Cartesian Forces: Max 0.007324906 RMS 0.002579716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004410350 RMS 0.001597002 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 3 4 5 DE= -4.17D-03 DEPred=-4.11D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 1.4270D+00 5.6122D-01 Trust test= 1.01D+00 RLast= 1.87D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01742 0.01753 0.01927 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02224 0.02241 0.03312 Eigenvalues --- 0.04751 0.05077 0.05088 0.06181 0.07643 Eigenvalues --- 0.07915 0.09393 0.11358 0.12078 0.12134 Eigenvalues --- 0.15794 0.15996 0.16000 0.16000 0.16001 Eigenvalues --- 0.19512 0.22000 0.22726 0.24116 0.24667 Eigenvalues --- 0.29929 0.33389 0.33654 0.33694 0.33804 Eigenvalues --- 0.33863 0.36964 0.37120 0.37230 0.37230 Eigenvalues --- 0.37230 0.38547 0.41973 0.43662 0.46184 Eigenvalues --- 0.47675 0.48409 0.50359 0.72869 1.76547 Eigenvalues --- 2.12378 RFO step: Lambda=-1.20189190D-03 EMin= 1.74221157D-02 Quartic linear search produced a step of 0.05812. Iteration 1 RMS(Cart)= 0.01071812 RMS(Int)= 0.00018401 Iteration 2 RMS(Cart)= 0.00014005 RMS(Int)= 0.00013812 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67223 -0.00082 0.00113 -0.00122 -0.00005 2.67217 R2 2.62701 0.00062 0.00082 0.00294 0.00375 2.63077 R3 2.79416 -0.00278 -0.00108 -0.00721 -0.00827 2.78588 R4 2.62695 0.00064 0.00082 0.00298 0.00379 2.63074 R5 2.79466 -0.00290 -0.00109 -0.00745 -0.00852 2.78614 R6 2.65806 -0.00182 -0.00006 -0.00437 -0.00443 2.65363 R7 2.05359 0.00016 -0.00012 0.00019 0.00007 2.05366 R8 2.63739 -0.00121 0.00023 -0.00266 -0.00242 2.63496 R9 2.05562 0.00053 -0.00017 0.00130 0.00113 2.05675 R10 2.65806 -0.00182 -0.00006 -0.00439 -0.00445 2.65362 R11 2.05562 0.00053 -0.00017 0.00130 0.00113 2.05675 R12 2.05359 0.00016 -0.00012 0.00019 0.00007 2.05366 R13 2.10267 -0.00250 -0.00045 -0.00650 -0.00695 2.09573 R14 3.50392 -0.00183 0.00303 0.00582 0.00882 3.51274 R15 2.10267 -0.00250 -0.00045 -0.00650 -0.00695 2.09572 R16 2.10304 -0.00254 -0.00046 -0.00662 -0.00708 2.09596 R17 3.50133 -0.00155 0.00306 0.00626 0.00929 3.51062 R18 2.10303 -0.00254 -0.00046 -0.00662 -0.00708 2.09595 R19 2.78029 -0.00264 0.00118 0.00157 0.00275 2.78304 R20 2.78043 -0.00263 0.00119 0.00157 0.00276 2.78319 A1 2.10548 -0.00077 -0.00021 -0.00319 -0.00339 2.10209 A2 1.96353 0.00221 0.00113 0.01084 0.01196 1.97550 A3 2.21417 -0.00145 -0.00092 -0.00766 -0.00857 2.20560 A4 2.10560 -0.00076 -0.00020 -0.00317 -0.00337 2.10223 A5 1.96360 0.00219 0.00113 0.01082 0.01194 1.97554 A6 2.21399 -0.00143 -0.00093 -0.00765 -0.00857 2.20541 A7 2.07139 0.00088 0.00001 0.00436 0.00437 2.07576 A8 2.11405 -0.00073 0.00007 -0.00400 -0.00393 2.11012 A9 2.09774 -0.00015 -0.00007 -0.00037 -0.00044 2.09730 A10 2.10623 -0.00012 0.00019 -0.00120 -0.00101 2.10522 A11 2.08080 0.00037 -0.00002 0.00278 0.00276 2.08356 A12 2.09615 -0.00025 -0.00017 -0.00158 -0.00175 2.09440 A13 2.10624 -0.00012 0.00019 -0.00119 -0.00099 2.10524 A14 2.09614 -0.00025 -0.00017 -0.00158 -0.00175 2.09438 A15 2.08081 0.00037 -0.00002 0.00277 0.00275 2.08356 A16 2.07142 0.00089 0.00001 0.00438 0.00439 2.07582 A17 2.11400 -0.00073 0.00006 -0.00402 -0.00396 2.11005 A18 2.09776 -0.00015 -0.00007 -0.00036 -0.00044 2.09732 A19 1.92380 0.00340 0.00212 0.02642 0.02832 1.95212 A20 1.99144 -0.00429 -0.00152 -0.01883 -0.02028 1.97116 A21 1.92384 0.00340 0.00212 0.02645 0.02835 1.95219 A22 1.90831 -0.00056 -0.00060 -0.01261 -0.01304 1.89527 A23 1.79819 -0.00108 -0.00151 -0.00804 -0.01020 1.78799 A24 1.90833 -0.00056 -0.00060 -0.01258 -0.01302 1.89531 A25 1.92316 0.00343 0.00212 0.02656 0.02845 1.95161 A26 1.99200 -0.00432 -0.00152 -0.01887 -0.02033 1.97167 A27 1.92320 0.00343 0.00212 0.02659 0.02848 1.95168 A28 1.90889 -0.00057 -0.00059 -0.01274 -0.01316 1.89573 A29 1.79764 -0.00107 -0.00151 -0.00796 -0.01013 1.78751 A30 1.90892 -0.00057 -0.00058 -0.01272 -0.01314 1.89578 A31 1.51420 0.00420 0.00079 0.01603 0.01670 1.53091 A32 1.51613 -0.00430 0.00196 -0.01448 -0.01246 1.50367 A33 1.51678 -0.00432 0.00196 -0.01466 -0.01264 1.50414 A34 1.73607 0.00441 -0.00471 0.01311 0.00840 1.74447 A35 3.25220 0.00011 -0.00275 -0.00137 -0.00406 3.24814 A36 3.25285 0.00009 -0.00275 -0.00155 -0.00424 3.24861 A37 3.14172 0.00001 0.00000 0.00014 0.00015 3.14187 A38 3.14172 0.00001 0.00000 0.00014 0.00015 3.14186 D1 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00000 D2 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D3 3.14152 0.00000 0.00000 0.00002 0.00002 3.14153 D4 -0.00009 0.00000 0.00000 -0.00003 -0.00003 -0.00011 D5 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D6 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14159 D7 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D8 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D9 -2.15483 0.00125 0.00022 0.00995 0.01048 -2.14434 D10 0.00004 0.00000 0.00000 0.00002 0.00002 0.00006 D11 2.15497 -0.00125 -0.00022 -0.00986 -0.01039 2.14458 D12 0.98673 0.00125 0.00022 0.00991 0.01045 0.99718 D13 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D14 -0.98665 -0.00125 -0.00022 -0.00989 -0.01042 -0.99708 D15 0.00003 0.00000 0.00000 -0.00003 -0.00004 -0.00001 D16 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D17 -3.14155 0.00000 0.00000 0.00002 0.00002 -3.14154 D18 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D19 -2.15545 0.00126 0.00021 0.01003 0.01056 -2.14489 D20 0.00010 0.00000 0.00000 0.00002 0.00002 0.00012 D21 2.15571 -0.00126 -0.00021 -0.00993 -0.01047 2.14525 D22 0.98613 0.00126 0.00021 0.00998 0.01051 0.99664 D23 -3.14151 0.00000 0.00000 -0.00003 -0.00003 -3.14153 D24 -0.98589 -0.00126 -0.00021 -0.00998 -0.01052 -0.99640 D25 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D28 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D29 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D30 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D31 3.14157 0.00000 0.00000 0.00001 0.00001 3.14159 D32 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D34 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D35 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D36 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D37 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D38 -3.14144 0.00001 0.00000 0.00015 0.00015 -3.14129 D39 2.16323 0.00093 0.00122 0.01128 0.01250 2.17573 D40 -0.97822 0.00093 0.00123 0.01144 0.01267 -0.96556 D41 -2.16328 -0.00093 -0.00123 -0.01135 -0.01257 -2.17585 D42 0.97845 -0.00092 -0.00122 -0.01119 -0.01241 0.96604 D43 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D44 -3.14151 0.00001 0.00000 0.00015 0.00015 -3.14136 D45 2.16318 0.00093 0.00122 0.01131 0.01253 2.17571 D46 -0.97827 0.00094 0.00122 0.01147 0.01269 -0.96558 D47 -2.16337 -0.00093 -0.00122 -0.01139 -0.01261 -2.17598 D48 0.97837 -0.00093 -0.00122 -0.01123 -0.01245 0.96592 Item Value Threshold Converged? Maximum Force 0.004410 0.000450 NO RMS Force 0.001597 0.000300 NO Maximum Displacement 0.035757 0.001800 NO RMS Displacement 0.010692 0.001200 NO Predicted change in Energy=-6.206726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.090933 -0.118342 0.000005 2 6 0 -3.676879 -0.118383 -0.000135 3 6 0 -2.971354 1.081723 -0.000069 4 6 0 -3.686526 2.290201 0.000132 5 6 0 -5.080888 2.290285 0.000273 6 6 0 -5.796229 1.081915 0.000206 7 6 0 -5.671438 -1.473464 -0.000171 8 6 0 -3.096340 -1.473639 -0.000271 9 1 0 -1.884636 1.090266 -0.000165 10 1 0 -3.142272 3.232735 0.000179 11 1 0 -5.625015 3.232895 0.000433 12 1 0 -6.882946 1.090589 0.000309 13 1 0 -6.347454 -1.632749 -0.864772 14 1 0 -2.419916 -1.632437 0.864256 15 16 0 -4.383170 -2.813515 -0.000424 16 8 0 -5.510920 -3.760658 -0.000963 17 8 0 -3.255335 -3.760684 -0.000164 18 1 0 -2.419791 -1.632290 -0.864724 19 1 0 -6.347485 -1.633042 0.864346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414053 0.000000 3 C 2.435728 1.392128 0.000000 4 C 2.788088 2.408603 1.404240 0.000000 5 C 2.408648 2.787996 2.431205 1.394363 0.000000 6 C 1.392142 2.435644 2.824876 2.431215 1.404233 7 C 1.474226 2.411330 3.717450 4.255003 3.809797 8 C 2.411479 1.474362 2.558416 3.809830 4.255062 9 H 3.426525 2.161706 1.086752 2.164868 3.414100 10 H 3.876467 3.393493 2.157792 1.088386 2.155562 11 H 3.393528 3.876376 3.416059 2.155554 1.088387 12 H 2.161672 3.426438 3.911602 3.414113 2.164874 13 H 2.149445 3.189494 4.417480 4.818520 4.212207 14 H 3.189631 2.149300 2.901346 4.211663 4.818194 15 S 2.786554 2.786141 4.143200 5.151041 5.151270 16 O 3.666450 4.077974 5.467911 6.319914 6.066204 17 O 4.078734 3.666614 4.850727 6.066229 6.320353 18 H 3.189795 2.149349 2.901330 4.211713 4.818325 19 H 2.149494 3.189617 4.417626 4.818651 4.212289 6 7 8 9 10 6 C 0.000000 7 C 2.558424 0.000000 8 C 3.717560 2.575099 0.000000 9 H 3.911603 4.573028 2.835813 0.000000 10 H 3.416068 5.342751 4.706597 2.484315 0.000000 11 H 2.157783 4.706588 5.342813 4.310603 2.482743 12 H 1.086751 2.835863 4.573144 4.998310 4.310618 13 H 2.901971 1.109010 3.367851 5.298972 5.890184 14 H 4.417441 3.368220 1.109132 2.906349 4.993829 15 S 4.143803 1.858863 1.857741 4.634888 6.172274 16 O 4.850970 2.292820 3.325757 6.056518 7.383633 17 O 5.468721 3.327000 2.292565 5.040886 6.994333 18 H 4.417618 3.368366 1.109129 2.906229 4.993847 19 H 2.902001 1.109006 3.367925 5.299133 5.890328 11 12 13 14 15 11 H 0.000000 12 H 2.484323 0.000000 13 H 4.994496 2.907179 0.000000 14 H 5.889848 5.299049 4.291282 0.000000 15 S 6.172620 4.635829 2.449432 2.448874 0.000000 16 O 6.994483 5.041533 2.444167 3.851264 1.472719 17 O 7.384140 6.057591 3.851864 2.444296 1.472801 18 H 5.889990 5.299256 3.927664 1.728980 2.448911 19 H 4.994561 2.907137 1.729118 3.927570 2.449465 16 17 18 19 16 O 0.000000 17 O 2.255586 0.000000 18 H 3.851119 2.444516 0.000000 19 H 2.444453 3.851705 4.291441 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810282 0.707241 -0.000188 2 6 0 -0.810021 -0.706813 -0.000048 3 6 0 -2.010017 -1.412525 -0.000114 4 6 0 -3.218606 -0.697541 -0.000315 5 6 0 -3.218907 0.696821 -0.000456 6 6 0 -2.010649 1.412351 -0.000389 7 6 0 0.544750 1.287957 -0.000012 8 6 0 0.545325 -1.287141 0.000088 9 1 0 -2.018391 -2.499245 -0.000018 10 1 0 -4.161056 -1.241942 -0.000362 11 1 0 -4.161602 1.240801 -0.000616 12 1 0 -2.019492 2.499066 -0.000492 13 1 0 0.703930 1.963998 0.864589 14 1 0 0.704229 -1.963541 -0.864439 15 16 0 1.885001 -0.000102 0.000241 16 8 0 2.831969 1.127795 0.000780 17 8 0 2.832345 -1.127790 -0.000019 18 1 0 0.704082 -1.963666 0.864541 19 1 0 0.704222 1.964029 -0.864529 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7131122 0.6427048 0.5228537 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 337.6738768735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000000 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.120231059205E-01 A.U. after 14 cycles NFock= 13 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 0.002636557 -0.001958489 -0.000002744 2 6 -0.002627875 -0.002000812 0.000002068 3 6 -0.000879654 0.000837010 0.000000018 4 6 0.001514411 -0.000686274 -0.000000255 5 6 -0.001512553 -0.000682562 0.000000015 6 6 0.000872235 0.000824536 0.000000396 7 6 -0.001022864 0.002194863 0.000016538 8 6 0.001218759 0.002431955 -0.000015814 9 1 0.000319737 -0.000323032 -0.000000296 10 1 0.000126391 0.000361998 0.000000097 11 1 -0.000127040 0.000362531 0.000000089 12 1 -0.000322579 -0.000321043 0.000000060 13 1 0.000547622 -0.000456988 0.000728617 14 1 -0.000561538 -0.000474605 -0.000733735 15 16 -0.000166426 -0.004329954 -0.000000678 16 8 0.003073198 0.002570766 -0.000016541 17 8 -0.003074311 0.002574369 0.000017243 18 1 -0.000563788 -0.000471275 0.000734425 19 1 0.000549718 -0.000452992 -0.000729502 ------------------------------------------------------------------- Cartesian Forces: Max 0.004329954 RMS 0.001319542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004009826 RMS 0.000712489 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -7.15D-04 DEPred=-6.21D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 9.45D-02 DXNew= 1.4270D+00 2.8338D-01 Trust test= 1.15D+00 RLast= 9.45D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01743 0.01752 0.01923 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02223 0.02240 0.03312 Eigenvalues --- 0.04758 0.05076 0.05094 0.06229 0.07512 Eigenvalues --- 0.07816 0.08136 0.11298 0.11979 0.12016 Eigenvalues --- 0.15794 0.15936 0.16000 0.16000 0.16016 Eigenvalues --- 0.19403 0.22000 0.22785 0.24112 0.24666 Eigenvalues --- 0.30069 0.33621 0.33654 0.33697 0.33804 Eigenvalues --- 0.34523 0.37004 0.37118 0.37230 0.37230 Eigenvalues --- 0.37230 0.38843 0.41959 0.43709 0.45665 Eigenvalues --- 0.46800 0.47670 0.50007 0.72954 1.78159 Eigenvalues --- 2.12378 RFO step: Lambda=-7.98964251D-05 EMin= 1.74320804D-02 Quartic linear search produced a step of 0.20842. Iteration 1 RMS(Cart)= 0.00263648 RMS(Int)= 0.00003757 Iteration 2 RMS(Cart)= 0.00001260 RMS(Int)= 0.00003625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67217 -0.00225 -0.00001 -0.00719 -0.00719 2.66499 R2 2.63077 0.00019 0.00078 0.00015 0.00093 2.63170 R3 2.78588 -0.00150 -0.00172 -0.00364 -0.00536 2.78053 R4 2.63074 0.00019 0.00079 0.00015 0.00094 2.63169 R5 2.78614 -0.00154 -0.00178 -0.00366 -0.00543 2.78071 R6 2.65363 -0.00059 -0.00092 -0.00079 -0.00171 2.65192 R7 2.05366 0.00032 0.00001 0.00106 0.00107 2.05474 R8 2.63496 0.00103 -0.00051 0.00325 0.00275 2.63771 R9 2.05675 0.00038 0.00024 0.00110 0.00134 2.05809 R10 2.65362 -0.00059 -0.00093 -0.00078 -0.00171 2.65191 R11 2.05675 0.00038 0.00024 0.00110 0.00134 2.05809 R12 2.05366 0.00032 0.00001 0.00107 0.00108 2.05474 R13 2.09573 -0.00084 -0.00145 -0.00166 -0.00311 2.09262 R14 3.51274 -0.00063 0.00184 -0.00151 0.00032 3.51306 R15 2.09572 -0.00084 -0.00145 -0.00167 -0.00311 2.09260 R16 2.09596 -0.00085 -0.00148 -0.00168 -0.00315 2.09281 R17 3.51062 -0.00040 0.00194 -0.00120 0.00073 3.51135 R18 2.09595 -0.00085 -0.00148 -0.00168 -0.00316 2.09279 R19 2.78304 -0.00401 0.00057 -0.00265 -0.00208 2.78095 R20 2.78319 -0.00401 0.00057 -0.00266 -0.00208 2.78111 A1 2.10209 0.00010 -0.00071 0.00048 -0.00023 2.10186 A2 1.97550 0.00056 0.00249 0.00081 0.00330 1.97879 A3 2.20560 -0.00066 -0.00179 -0.00128 -0.00307 2.20253 A4 2.10223 0.00009 -0.00070 0.00042 -0.00028 2.10195 A5 1.97554 0.00055 0.00249 0.00080 0.00329 1.97883 A6 2.20541 -0.00064 -0.00179 -0.00122 -0.00301 2.20241 A7 2.07576 0.00036 0.00091 0.00120 0.00211 2.07787 A8 2.11012 -0.00051 -0.00082 -0.00281 -0.00363 2.10649 A9 2.09730 0.00015 -0.00009 0.00162 0.00152 2.09883 A10 2.10522 -0.00045 -0.00021 -0.00163 -0.00184 2.10339 A11 2.08356 0.00030 0.00058 0.00107 0.00165 2.08521 A12 2.09440 0.00015 -0.00037 0.00056 0.00019 2.09459 A13 2.10524 -0.00045 -0.00021 -0.00164 -0.00185 2.10340 A14 2.09438 0.00015 -0.00037 0.00056 0.00020 2.09458 A15 2.08356 0.00030 0.00057 0.00108 0.00165 2.08521 A16 2.07582 0.00036 0.00092 0.00117 0.00209 2.07791 A17 2.11005 -0.00051 -0.00082 -0.00279 -0.00361 2.10644 A18 2.09732 0.00015 -0.00009 0.00161 0.00152 2.09884 A19 1.95212 0.00059 0.00590 0.00159 0.00743 1.95954 A20 1.97116 -0.00056 -0.00423 0.00004 -0.00417 1.96700 A21 1.95219 0.00060 0.00591 0.00165 0.00749 1.95969 A22 1.89527 -0.00023 -0.00272 -0.00163 -0.00431 1.89096 A23 1.78799 -0.00016 -0.00213 -0.00023 -0.00252 1.78546 A24 1.89531 -0.00023 -0.00271 -0.00159 -0.00427 1.89105 A25 1.95161 0.00062 0.00593 0.00173 0.00759 1.95920 A26 1.97167 -0.00060 -0.00424 -0.00004 -0.00426 1.96741 A27 1.95168 0.00062 0.00594 0.00179 0.00766 1.95935 A28 1.89573 -0.00023 -0.00274 -0.00176 -0.00446 1.89127 A29 1.78751 -0.00016 -0.00211 -0.00016 -0.00245 1.78506 A30 1.89578 -0.00023 -0.00274 -0.00172 -0.00442 1.89136 A31 1.53091 0.00005 0.00348 -0.00161 0.00184 1.53275 A32 1.50367 -0.00002 -0.00260 0.00227 -0.00031 1.50336 A33 1.50414 -0.00002 -0.00264 0.00226 -0.00036 1.50378 A34 1.74447 -0.00001 0.00175 -0.00293 -0.00118 1.74329 A35 3.24814 -0.00003 -0.00085 -0.00066 -0.00149 3.24665 A36 3.24861 -0.00003 -0.00088 -0.00066 -0.00153 3.24708 A37 3.14187 0.00001 0.00003 0.00031 0.00034 3.14221 A38 3.14186 0.00001 0.00003 0.00031 0.00034 3.14221 D1 0.00000 0.00000 0.00001 0.00002 0.00003 0.00003 D2 3.14154 0.00000 0.00000 -0.00003 -0.00003 3.14151 D3 3.14153 0.00000 0.00000 -0.00003 -0.00003 3.14151 D4 -0.00011 0.00000 -0.00001 -0.00008 -0.00008 -0.00020 D5 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 D6 3.14159 0.00000 -0.00001 -0.00002 -0.00002 3.14156 D7 -3.14153 0.00000 0.00000 0.00004 0.00004 -3.14149 D8 0.00007 0.00000 0.00000 0.00004 0.00004 0.00010 D9 -2.14434 0.00027 0.00219 0.00097 0.00324 -2.14110 D10 0.00006 0.00000 0.00000 0.00006 0.00006 0.00013 D11 2.14458 -0.00027 -0.00217 -0.00075 -0.00300 2.14158 D12 0.99718 0.00027 0.00218 0.00092 0.00318 1.00037 D13 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D14 -0.99708 -0.00027 -0.00217 -0.00080 -0.00306 -1.00014 D15 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 D16 3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14156 D17 -3.14154 0.00000 0.00000 0.00004 0.00005 -3.14149 D18 0.00005 0.00000 0.00000 0.00004 0.00005 0.00010 D19 -2.14489 0.00028 0.00220 0.00110 0.00338 -2.14151 D20 0.00012 0.00000 0.00000 0.00006 0.00007 0.00018 D21 2.14525 -0.00028 -0.00218 -0.00088 -0.00314 2.14210 D22 0.99664 0.00028 0.00219 0.00105 0.00332 0.99996 D23 -3.14153 0.00000 -0.00001 0.00001 0.00000 -3.14153 D24 -0.99640 -0.00028 -0.00219 -0.00093 -0.00321 -0.99961 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D27 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D28 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D33 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D34 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D37 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D38 -3.14129 0.00001 0.00003 0.00032 0.00036 -3.14093 D39 2.17573 0.00020 0.00261 0.00084 0.00344 2.17918 D40 -0.96556 0.00022 0.00264 0.00119 0.00382 -0.96174 D41 -2.17585 -0.00021 -0.00262 -0.00099 -0.00361 -2.17946 D42 0.96604 -0.00019 -0.00259 -0.00064 -0.00323 0.96281 D43 -0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00009 D44 -3.14136 0.00001 0.00003 0.00032 0.00035 -3.14100 D45 2.17571 0.00020 0.00261 0.00087 0.00348 2.17919 D46 -0.96558 0.00022 0.00265 0.00121 0.00385 -0.96172 D47 -2.17598 -0.00021 -0.00263 -0.00102 -0.00364 -2.17962 D48 0.96592 -0.00020 -0.00259 -0.00067 -0.00327 0.96266 Item Value Threshold Converged? Maximum Force 0.004010 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.008670 0.001800 NO RMS Displacement 0.002637 0.001200 NO Predicted change in Energy=-6.125845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.088972 -0.119350 0.000052 2 6 0 -3.678723 -0.119372 -0.000188 3 6 0 -2.973299 1.081373 -0.000154 4 6 0 -3.685822 2.290366 0.000092 5 6 0 -5.081637 2.290415 0.000316 6 6 0 -5.794258 1.081486 0.000289 7 6 0 -5.672801 -1.469956 -0.000135 8 6 0 -3.094851 -1.470067 -0.000307 9 1 0 -1.885991 1.086294 -0.000309 10 1 0 -3.141058 3.233422 0.000112 11 1 0 -5.626328 3.233517 0.000507 12 1 0 -6.881570 1.086477 0.000446 13 1 0 -6.347320 -1.635522 -0.862615 14 1 0 -2.420016 -1.635352 0.862108 15 16 0 -4.383232 -2.808988 -0.000422 16 8 0 -5.509596 -3.756070 -0.001484 17 8 0 -3.256811 -3.756128 0.000361 18 1 0 -2.419815 -1.635269 -0.862570 19 1 0 -6.347427 -1.635870 0.862184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410250 0.000000 3 C 2.432655 1.392628 0.000000 4 C 2.788470 2.409749 1.403336 0.000000 5 C 2.409777 2.788413 2.430406 1.395816 0.000000 6 C 1.392636 2.432602 2.820959 2.430410 1.403331 7 C 1.471391 2.408407 3.714377 4.253012 3.806556 8 C 2.408518 1.471490 2.554334 3.806587 4.253063 9 H 3.422377 2.160444 1.087319 2.165452 3.414977 10 H 3.877558 3.395632 2.158578 1.089093 2.157570 11 H 3.395655 3.877504 3.416180 2.157568 1.089096 12 H 2.160423 3.422324 3.908274 3.414990 2.165462 13 H 2.150909 3.188088 4.416942 4.820833 4.214212 14 H 3.188217 2.150834 2.903483 4.213857 4.820639 15 S 2.780687 2.780354 4.137974 5.146824 5.147007 16 O 3.660964 4.071568 5.462020 6.315500 6.061611 17 O 4.072219 3.661148 4.845803 6.061695 6.315907 18 H 3.188499 2.150928 2.903489 4.213972 4.820878 19 H 2.151002 3.188327 4.417213 4.821065 4.214351 6 7 8 9 10 6 C 0.000000 7 C 2.554332 0.000000 8 C 3.714461 2.577950 0.000000 9 H 3.908270 4.568845 2.827777 0.000000 10 H 3.416182 5.341488 4.703716 2.487038 0.000000 11 H 2.158573 4.703703 5.341543 4.312852 2.485270 12 H 1.087324 2.827803 4.568934 4.995579 4.312865 13 H 2.903896 1.107366 3.368903 5.296726 5.893304 14 H 4.416950 3.369188 1.107465 2.904531 4.996789 15 S 4.138452 1.859030 1.858127 4.627033 6.168770 16 O 4.845925 2.291932 3.325177 6.048057 7.379903 17 O 5.462705 3.326197 2.291791 5.032713 6.990509 18 H 4.417255 3.369427 1.107458 2.904369 4.996855 19 H 2.903943 1.107358 3.369070 5.297025 5.893553 11 12 13 14 15 11 H 0.000000 12 H 2.487050 0.000000 13 H 4.997234 2.905095 0.000000 14 H 5.893104 5.296817 4.289334 0.000000 15 S 6.169049 4.627779 2.445003 2.444504 0.000000 16 O 6.990562 5.033148 2.437222 3.845613 1.471618 17 O 7.380363 6.048942 3.846159 2.437320 1.471699 18 H 5.893361 5.297164 3.927505 1.724678 2.444570 19 H 4.997340 2.905008 1.724799 3.927410 2.445067 16 17 18 19 16 O 0.000000 17 O 2.252785 0.000000 18 H 3.845258 2.437880 0.000000 19 H 2.437854 3.845795 4.289628 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807501 0.705285 -0.000235 2 6 0 -0.807284 -0.704965 0.000005 3 6 0 -2.007933 -1.410554 -0.000029 4 6 0 -3.217023 -0.698198 -0.000274 5 6 0 -3.217265 0.697617 -0.000498 6 6 0 -2.008435 1.410405 -0.000471 7 6 0 0.543025 1.289300 -0.000048 8 6 0 0.543491 -1.288650 0.000124 9 1 0 -2.012702 -2.497863 0.000126 10 1 0 -4.160004 -1.243092 -0.000295 11 1 0 -4.160443 1.242178 -0.000690 12 1 0 -2.013575 2.497716 -0.000629 13 1 0 0.708497 1.963842 0.862432 14 1 0 0.708869 -1.963462 -0.862291 15 16 0 1.882234 -0.000084 0.000239 16 8 0 2.829161 1.126410 0.001302 17 8 0 2.829530 -1.126374 -0.000544 18 1 0 0.708786 -1.963663 0.862387 19 1 0 0.708845 1.963949 -0.862367 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7161642 0.6439357 0.5237654 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 337.8380636646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.119575821637E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183378 -0.000413584 -0.000004295 2 6 -0.000176628 -0.000440729 0.000004239 3 6 0.000054266 0.001485020 -0.000000620 4 6 0.000939044 -0.000498164 -0.000000078 5 6 -0.000938340 -0.000495351 -0.000000111 6 6 -0.000060761 0.001478880 0.000001032 7 6 -0.000367108 -0.000171781 0.000036681 8 6 0.000527146 -0.000004837 -0.000036637 9 1 0.000129836 -0.000103369 -0.000000496 10 1 -0.000108621 -0.000030133 -0.000000041 11 1 0.000108868 -0.000030571 0.000000075 12 1 -0.000129345 -0.000102058 0.000000414 13 1 -0.000043345 -0.000000153 -0.000079468 14 1 0.000033244 -0.000006293 0.000075948 15 16 -0.000135591 -0.004443684 -0.000000757 16 8 0.001917828 0.001874612 -0.000038606 17 8 -0.001923814 0.001893012 0.000039172 18 1 0.000029846 0.000001478 -0.000073978 19 1 -0.000039904 0.000007705 0.000077524 ------------------------------------------------------------------- Cartesian Forces: Max 0.004443684 RMS 0.000857206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002690727 RMS 0.000418822 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -6.55D-05 DEPred=-6.13D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 1.4270D+00 8.5696D-02 Trust test= 1.07D+00 RLast= 2.86D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01743 0.01751 0.01921 0.02085 0.02128 Eigenvalues --- 0.02133 0.02187 0.02223 0.02241 0.03310 Eigenvalues --- 0.04751 0.05074 0.05087 0.06237 0.07417 Eigenvalues --- 0.07781 0.07947 0.11293 0.11958 0.11990 Eigenvalues --- 0.15694 0.15794 0.16000 0.16000 0.16021 Eigenvalues --- 0.19589 0.22000 0.22725 0.24112 0.24667 Eigenvalues --- 0.30227 0.33216 0.33654 0.33755 0.33804 Eigenvalues --- 0.36481 0.36999 0.37144 0.37230 0.37230 Eigenvalues --- 0.37231 0.38553 0.41407 0.41947 0.45102 Eigenvalues --- 0.46542 0.47669 0.54255 0.72951 1.64735 Eigenvalues --- 2.12379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.76644109D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06627 -0.06627 Iteration 1 RMS(Cart)= 0.00076145 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66499 0.00035 -0.00048 0.00054 0.00007 2.66505 R2 2.63170 0.00092 0.00006 0.00204 0.00210 2.63380 R3 2.78053 0.00047 -0.00036 0.00074 0.00038 2.78091 R4 2.63169 0.00092 0.00006 0.00204 0.00210 2.63379 R5 2.78071 0.00043 -0.00036 0.00068 0.00032 2.78103 R6 2.65192 -0.00055 -0.00011 -0.00143 -0.00155 2.65037 R7 2.05474 0.00013 0.00007 0.00049 0.00056 2.05529 R8 2.63771 0.00064 0.00018 0.00150 0.00169 2.63940 R9 2.05809 -0.00008 0.00009 -0.00014 -0.00005 2.05803 R10 2.65191 -0.00055 -0.00011 -0.00143 -0.00154 2.65037 R11 2.05809 -0.00008 0.00009 -0.00014 -0.00006 2.05804 R12 2.05474 0.00013 0.00007 0.00049 0.00056 2.05530 R13 2.09262 0.00009 -0.00021 -0.00004 -0.00024 2.09238 R14 3.51306 0.00040 0.00002 -0.00024 -0.00022 3.51284 R15 2.09260 0.00008 -0.00021 -0.00005 -0.00026 2.09234 R16 2.09281 0.00008 -0.00021 -0.00006 -0.00027 2.09253 R17 3.51135 0.00059 0.00005 0.00004 0.00009 3.51144 R18 2.09279 0.00008 -0.00021 -0.00008 -0.00029 2.09251 R19 2.78095 -0.00267 -0.00014 -0.00185 -0.00199 2.77897 R20 2.78111 -0.00269 -0.00014 -0.00186 -0.00200 2.77911 A1 2.10186 -0.00012 -0.00002 -0.00025 -0.00027 2.10159 A2 1.97879 0.00002 0.00022 0.00003 0.00024 1.97904 A3 2.20253 0.00010 -0.00020 0.00023 0.00002 2.20255 A4 2.10195 -0.00012 -0.00002 -0.00028 -0.00030 2.10165 A5 1.97883 0.00000 0.00022 0.00002 0.00024 1.97907 A6 2.20241 0.00011 -0.00020 0.00026 0.00006 2.20247 A7 2.07787 -0.00003 0.00014 -0.00002 0.00012 2.07799 A8 2.10649 -0.00009 -0.00024 -0.00085 -0.00109 2.10540 A9 2.09883 0.00012 0.00010 0.00087 0.00097 2.09980 A10 2.10339 0.00015 -0.00012 0.00030 0.00018 2.10356 A11 2.08521 0.00001 0.00011 0.00043 0.00054 2.08575 A12 2.09459 -0.00015 0.00001 -0.00073 -0.00071 2.09388 A13 2.10340 0.00015 -0.00012 0.00029 0.00017 2.10357 A14 2.09458 -0.00015 0.00001 -0.00072 -0.00071 2.09387 A15 2.08521 0.00001 0.00011 0.00043 0.00054 2.08575 A16 2.07791 -0.00003 0.00014 -0.00003 0.00011 2.07801 A17 2.10644 -0.00009 -0.00024 -0.00083 -0.00107 2.10536 A18 2.09884 0.00012 0.00010 0.00087 0.00097 2.09981 A19 1.95954 -0.00002 0.00049 0.00028 0.00077 1.96031 A20 1.96700 -0.00001 -0.00028 -0.00027 -0.00054 1.96645 A21 1.95969 -0.00001 0.00050 0.00042 0.00091 1.96060 A22 1.89096 0.00001 -0.00029 -0.00024 -0.00052 1.89044 A23 1.78546 0.00001 -0.00017 -0.00004 -0.00022 1.78525 A24 1.89105 0.00001 -0.00028 -0.00015 -0.00043 1.89061 A25 1.95920 0.00000 0.00050 0.00035 0.00085 1.96006 A26 1.96741 -0.00004 -0.00028 -0.00032 -0.00061 1.96681 A27 1.95935 0.00001 0.00051 0.00049 0.00100 1.96034 A28 1.89127 0.00001 -0.00030 -0.00031 -0.00060 1.89067 A29 1.78506 0.00001 -0.00016 0.00001 -0.00015 1.78491 A30 1.89136 0.00001 -0.00029 -0.00022 -0.00052 1.89084 A31 1.53275 0.00003 0.00012 0.00054 0.00066 1.53341 A32 1.50336 -0.00015 -0.00002 -0.00088 -0.00090 1.50246 A33 1.50378 -0.00016 -0.00002 -0.00098 -0.00100 1.50279 A34 1.74329 0.00029 -0.00008 0.00132 0.00124 1.74453 A35 3.24665 0.00014 -0.00010 0.00044 0.00034 3.24699 A36 3.24708 0.00012 -0.00010 0.00034 0.00024 3.24732 A37 3.14221 0.00003 0.00002 0.00068 0.00070 3.14291 A38 3.14221 0.00003 0.00002 0.00068 0.00070 3.14291 D1 0.00003 0.00000 0.00000 0.00004 0.00004 0.00007 D2 3.14151 0.00000 0.00000 -0.00007 -0.00007 3.14144 D3 3.14151 0.00000 0.00000 -0.00007 -0.00007 3.14144 D4 -0.00020 0.00000 -0.00001 -0.00018 -0.00019 -0.00039 D5 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D6 3.14156 0.00000 0.00000 -0.00003 -0.00004 3.14153 D7 -3.14149 0.00000 0.00000 0.00010 0.00010 -3.14139 D8 0.00010 0.00000 0.00000 0.00009 0.00009 0.00019 D9 -2.14110 0.00001 0.00021 0.00044 0.00066 -2.14044 D10 0.00013 0.00000 0.00000 0.00014 0.00015 0.00027 D11 2.14158 0.00001 -0.00020 0.00006 -0.00014 2.14144 D12 1.00037 0.00000 0.00021 0.00033 0.00054 1.00091 D13 -3.14159 0.00000 0.00000 0.00002 0.00003 -3.14156 D14 -1.00014 0.00000 -0.00020 -0.00006 -0.00027 -1.00040 D15 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D16 3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14153 D17 -3.14149 0.00000 0.00000 0.00010 0.00010 -3.14139 D18 0.00010 0.00000 0.00000 0.00009 0.00010 0.00019 D19 -2.14151 0.00002 0.00022 0.00053 0.00075 -2.14076 D20 0.00018 0.00000 0.00000 0.00014 0.00015 0.00033 D21 2.14210 0.00000 -0.00021 -0.00002 -0.00023 2.14187 D22 0.99996 0.00001 0.00022 0.00041 0.00063 1.00059 D23 -3.14153 0.00000 0.00000 0.00002 0.00003 -3.14150 D24 -0.99961 -0.00001 -0.00021 -0.00014 -0.00036 -0.99997 D25 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D26 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14158 D27 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14156 D28 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D30 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D33 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D34 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14156 D35 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D36 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D37 -0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00007 D38 -3.14093 0.00003 0.00002 0.00070 0.00072 -3.14021 D39 2.17918 -0.00002 0.00023 -0.00005 0.00018 2.17936 D40 -0.96174 0.00001 0.00025 0.00070 0.00095 -0.96078 D41 -2.17946 0.00000 -0.00024 -0.00029 -0.00053 -2.17999 D42 0.96281 0.00004 -0.00021 0.00046 0.00025 0.96306 D43 -0.00009 0.00000 0.00000 -0.00005 -0.00005 -0.00014 D44 -3.14100 0.00003 0.00002 0.00070 0.00072 -3.14028 D45 2.17919 -0.00002 0.00023 -0.00005 0.00018 2.17937 D46 -0.96172 0.00001 0.00026 0.00070 0.00095 -0.96077 D47 -2.17962 0.00000 -0.00024 -0.00029 -0.00053 -2.18015 D48 0.96266 0.00004 -0.00022 0.00046 0.00024 0.96290 Item Value Threshold Converged? Maximum Force 0.002691 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.002924 0.001800 NO RMS Displacement 0.000761 0.001200 YES Predicted change in Energy=-9.699220D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.088954 -0.119635 0.000156 2 6 0 -3.678669 -0.119647 -0.000292 3 6 0 -2.973050 1.082275 -0.000338 4 6 0 -3.685384 2.290429 -0.000001 5 6 0 -5.082092 2.290460 0.000408 6 6 0 -5.794487 1.082346 0.000473 7 6 0 -5.673185 -1.470288 -0.000071 8 6 0 -3.094397 -1.470351 -0.000370 9 1 0 -1.885442 1.086344 -0.000622 10 1 0 -3.141319 3.233856 -0.000047 11 1 0 -5.626111 3.233916 0.000667 12 1 0 -6.882099 1.086455 0.000757 13 1 0 -6.347422 -1.636613 -0.862459 14 1 0 -2.419907 -1.636502 0.861963 15 16 0 -4.383291 -2.808844 -0.000422 16 8 0 -5.509412 -3.754575 -0.002562 17 8 0 -3.257073 -3.754581 0.001437 18 1 0 -2.419528 -1.636550 -0.862377 19 1 0 -6.347706 -1.637090 0.861983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410286 0.000000 3 C 2.433442 1.393741 0.000000 4 C 2.788981 2.410085 1.402518 0.000000 5 C 2.410105 2.788945 2.430591 1.396708 0.000000 6 C 1.393748 2.433408 2.821438 2.430593 1.402515 7 C 1.471594 2.408802 3.715684 4.253745 3.806917 8 C 2.408878 1.471657 2.555509 3.806932 4.253778 9 H 3.422992 2.161036 1.087615 2.165551 3.415914 10 H 3.878038 3.396281 2.158150 1.089064 2.157914 11 H 3.396298 3.878004 3.415889 2.157914 1.089067 12 H 2.161023 3.422959 3.909052 3.415924 2.165561 13 H 2.151528 3.188537 4.418371 4.822027 4.215152 14 H 3.188638 2.151468 2.905388 4.214879 4.821881 15 S 2.780253 2.779977 4.138790 5.146810 5.146963 16 O 3.659178 4.069930 5.461525 6.314203 6.060121 17 O 4.070458 3.659302 4.845189 6.060165 6.314524 18 H 3.189174 2.151656 2.905428 4.215122 4.822350 19 H 2.151714 3.189030 4.418920 4.822487 4.215417 6 7 8 9 10 6 C 0.000000 7 C 2.555515 0.000000 8 C 3.715743 2.578788 0.000000 9 H 3.909048 4.569832 2.828119 0.000000 10 H 3.415889 5.342220 4.704440 2.487777 0.000000 11 H 2.158149 4.704440 5.342257 4.313314 2.484792 12 H 1.087619 2.828146 4.569895 4.996657 4.313324 13 H 2.905706 1.107237 3.369424 5.297785 5.894431 14 H 4.418381 3.369651 1.107321 2.905786 4.998388 15 S 4.139183 1.858913 1.858174 4.627281 6.169012 16 O 4.845315 2.290152 3.324151 6.047119 7.378755 17 O 5.462081 3.324995 2.290016 5.031494 6.989395 18 H 4.418965 3.370089 1.107306 2.905516 4.998545 19 H 2.905784 1.107221 3.369789 5.298394 5.894924 11 12 13 14 15 11 H 0.000000 12 H 2.487789 0.000000 13 H 4.998733 2.906221 0.000000 14 H 5.894281 5.297861 4.289407 0.000000 15 S 6.169242 4.627893 2.444391 2.443965 0.000000 16 O 6.989466 5.031884 2.434635 3.844304 1.470565 17 O 7.379122 6.047846 3.844784 2.434668 1.470642 18 H 5.894783 5.298518 3.927894 1.724340 2.444095 19 H 4.998927 2.906025 1.724443 3.927799 2.444520 16 17 18 19 16 O 0.000000 17 O 2.252342 0.000000 18 H 3.843526 2.435921 0.000000 19 H 2.435964 3.843998 4.289989 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806900 0.705272 -0.000363 2 6 0 -0.806714 -0.705014 0.000336 3 6 0 -2.008550 -1.410781 0.000658 4 6 0 -3.216791 -0.698595 0.000346 5 6 0 -3.216994 0.698113 -0.000310 6 6 0 -2.008967 1.410657 -0.000654 7 6 0 0.543682 1.289668 -0.000410 8 6 0 0.544061 -1.289120 0.000348 9 1 0 -2.012485 -2.498389 0.001135 10 1 0 -4.160151 -1.242775 0.000607 11 1 0 -4.160516 1.242017 -0.000548 12 1 0 -2.013209 2.498268 -0.001131 13 1 0 0.710033 1.964079 0.861839 14 1 0 0.710187 -1.963743 -0.861886 15 16 0 1.882396 -0.000062 0.000003 16 8 0 2.827989 1.126175 0.001824 17 8 0 2.828271 -1.126164 -0.001775 18 1 0 0.710452 -1.963815 0.862454 19 1 0 0.710293 1.964057 -0.862604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7154659 0.6440859 0.5238375 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 337.8479123128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 -0.000063 0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.119437730100E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000284591 0.000030007 -0.000008452 2 6 -0.000285646 0.000018031 0.000008545 3 6 -0.000056738 0.000592513 -0.000001652 4 6 0.000448555 -0.000330456 0.000000091 5 6 -0.000448429 -0.000329318 -0.000000187 6 6 0.000053159 0.000587959 0.000001743 7 6 -0.000152737 0.000223610 0.000079521 8 6 0.000289396 0.000349026 -0.000079352 9 1 -0.000035918 -0.000077470 -0.000000897 10 1 -0.000103779 -0.000016998 -0.000000156 11 1 0.000104063 -0.000017518 0.000000163 12 1 0.000036961 -0.000076794 0.000000881 13 1 -0.000081160 0.000090011 -0.000132636 14 1 0.000073050 0.000087139 0.000129424 15 16 -0.000106012 -0.003437121 -0.000000711 16 8 0.001309578 0.001040561 -0.000084081 17 8 -0.001320918 0.001056845 0.000084482 18 1 0.000066603 0.000103568 -0.000124669 19 1 -0.000074617 0.000106407 0.000127941 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437121 RMS 0.000583992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001691086 RMS 0.000271437 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.38D-05 DEPred=-9.70D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 6.88D-03 DXNew= 1.4270D+00 2.0654D-02 Trust test= 1.42D+00 RLast= 6.88D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01742 0.01751 0.01917 0.02085 0.02128 Eigenvalues --- 0.02133 0.02187 0.02223 0.02241 0.03311 Eigenvalues --- 0.04427 0.04987 0.05076 0.06239 0.07581 Eigenvalues --- 0.07776 0.08442 0.11290 0.11955 0.11975 Eigenvalues --- 0.14013 0.15794 0.16000 0.16000 0.16050 Eigenvalues --- 0.19460 0.22000 0.22793 0.24111 0.24666 Eigenvalues --- 0.26487 0.33654 0.33655 0.33804 0.33889 Eigenvalues --- 0.35095 0.36743 0.37010 0.37230 0.37230 Eigenvalues --- 0.37233 0.39021 0.41948 0.43280 0.45981 Eigenvalues --- 0.47669 0.53565 0.56264 0.72885 1.12341 Eigenvalues --- 2.12379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.03327774D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71001 -0.67269 -0.03732 Iteration 1 RMS(Cart)= 0.00125310 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66505 -0.00021 -0.00022 -0.00166 -0.00188 2.66317 R2 2.63380 0.00018 0.00153 0.00032 0.00185 2.63565 R3 2.78091 0.00018 0.00007 -0.00003 0.00005 2.78096 R4 2.63379 0.00019 0.00153 0.00033 0.00186 2.63565 R5 2.78103 0.00016 0.00002 -0.00005 -0.00003 2.78100 R6 2.65037 -0.00039 -0.00116 -0.00135 -0.00251 2.64786 R7 2.05529 -0.00004 0.00044 -0.00018 0.00026 2.05555 R8 2.63940 0.00017 0.00130 0.00046 0.00176 2.64116 R9 2.05803 -0.00007 0.00001 -0.00020 -0.00019 2.05784 R10 2.65037 -0.00039 -0.00116 -0.00135 -0.00251 2.64786 R11 2.05804 -0.00007 0.00001 -0.00021 -0.00019 2.05784 R12 2.05530 -0.00004 0.00044 -0.00018 0.00026 2.05556 R13 2.09238 0.00014 -0.00029 0.00028 -0.00001 2.09237 R14 3.51284 0.00067 -0.00015 0.00106 0.00092 3.51375 R15 2.09234 0.00013 -0.00030 0.00024 -0.00006 2.09228 R16 2.09253 0.00013 -0.00031 0.00025 -0.00006 2.09247 R17 3.51144 0.00082 0.00009 0.00137 0.00146 3.51290 R18 2.09251 0.00012 -0.00032 0.00021 -0.00012 2.09239 R19 2.77897 -0.00167 -0.00149 -0.00131 -0.00280 2.77616 R20 2.77911 -0.00169 -0.00150 -0.00133 -0.00282 2.77629 A1 2.10159 -0.00002 -0.00020 0.00010 -0.00010 2.10149 A2 1.97904 0.00006 0.00030 0.00007 0.00036 1.97940 A3 2.20255 -0.00004 -0.00010 -0.00016 -0.00026 2.20229 A4 2.10165 -0.00001 -0.00022 0.00008 -0.00015 2.10150 A5 1.97907 0.00004 0.00029 0.00006 0.00035 1.97942 A6 2.20247 -0.00003 -0.00007 -0.00014 -0.00021 2.20226 A7 2.07799 -0.00002 0.00016 -0.00008 0.00008 2.07807 A8 2.10540 -0.00007 -0.00091 -0.00079 -0.00170 2.10369 A9 2.09980 0.00009 0.00075 0.00087 0.00162 2.10142 A10 2.10356 0.00003 0.00006 0.00000 0.00005 2.10361 A11 2.08575 0.00007 0.00044 0.00083 0.00127 2.08702 A12 2.09388 -0.00010 -0.00050 -0.00082 -0.00132 2.09256 A13 2.10357 0.00003 0.00005 -0.00001 0.00005 2.10361 A14 2.09387 -0.00010 -0.00050 -0.00082 -0.00132 2.09256 A15 2.08575 0.00007 0.00044 0.00083 0.00127 2.08702 A16 2.07801 -0.00002 0.00015 -0.00009 0.00007 2.07808 A17 2.10536 -0.00007 -0.00090 -0.00079 -0.00168 2.10368 A18 2.09981 0.00009 0.00074 0.00087 0.00162 2.10143 A19 1.96031 -0.00014 0.00082 -0.00108 -0.00026 1.96005 A20 1.96645 0.00013 -0.00054 0.00058 0.00004 1.96649 A21 1.96060 -0.00011 0.00093 -0.00065 0.00027 1.96087 A22 1.89044 0.00004 -0.00053 0.00036 -0.00017 1.89027 A23 1.78525 0.00005 -0.00025 0.00019 -0.00006 1.78519 A24 1.89061 0.00004 -0.00047 0.00063 0.00016 1.89078 A25 1.96006 -0.00013 0.00089 -0.00102 -0.00013 1.95992 A26 1.96681 0.00010 -0.00059 0.00050 -0.00009 1.96672 A27 1.96034 -0.00010 0.00099 -0.00059 0.00040 1.96074 A28 1.89067 0.00004 -0.00059 0.00032 -0.00028 1.89039 A29 1.78491 0.00005 -0.00020 0.00025 0.00005 1.78496 A30 1.89084 0.00004 -0.00053 0.00058 0.00005 1.89089 A31 1.53341 -0.00033 0.00054 -0.00121 -0.00067 1.53274 A32 1.50246 0.00020 -0.00065 0.00052 -0.00013 1.50233 A33 1.50279 0.00019 -0.00072 0.00046 -0.00026 1.50252 A34 1.74453 -0.00006 0.00084 0.00023 0.00107 1.74560 A35 3.24699 0.00014 0.00018 0.00076 0.00094 3.24794 A36 3.24732 0.00013 0.00011 0.00069 0.00081 3.24813 A37 3.14291 0.00007 0.00051 0.00209 0.00260 3.14551 A38 3.14291 0.00007 0.00051 0.00210 0.00260 3.14551 D1 0.00007 0.00000 0.00003 0.00012 0.00015 0.00023 D2 3.14144 0.00000 -0.00005 -0.00023 -0.00028 3.14115 D3 3.14144 0.00000 -0.00005 -0.00023 -0.00028 3.14115 D4 -0.00039 0.00000 -0.00014 -0.00058 -0.00072 -0.00110 D5 -0.00006 0.00000 -0.00002 -0.00009 -0.00012 -0.00017 D6 3.14153 0.00000 -0.00003 -0.00011 -0.00014 3.14139 D7 -3.14139 0.00000 0.00007 0.00031 0.00038 -3.14101 D8 0.00019 0.00000 0.00007 0.00029 0.00036 0.00055 D9 -2.14044 -0.00004 0.00059 0.00036 0.00095 -2.13949 D10 0.00027 0.00000 0.00011 0.00045 0.00056 0.00083 D11 2.14144 0.00007 -0.00021 0.00123 0.00102 2.14245 D12 1.00091 -0.00004 0.00050 -0.00002 0.00048 1.00139 D13 -3.14156 0.00000 0.00002 0.00008 0.00010 -3.14147 D14 -1.00040 0.00006 -0.00030 0.00085 0.00055 -0.99985 D15 -0.00006 0.00000 -0.00002 -0.00009 -0.00012 -0.00017 D16 3.14153 0.00000 -0.00003 -0.00011 -0.00014 3.14139 D17 -3.14139 0.00000 0.00007 0.00031 0.00038 -3.14101 D18 0.00019 0.00000 0.00007 0.00029 0.00036 0.00055 D19 -2.14076 -0.00003 0.00066 0.00044 0.00110 -2.13966 D20 0.00033 0.00000 0.00011 0.00046 0.00056 0.00090 D21 2.14187 0.00006 -0.00028 0.00115 0.00087 2.14274 D22 1.00059 -0.00004 0.00057 0.00006 0.00063 1.00122 D23 -3.14150 0.00000 0.00002 0.00008 0.00010 -3.14141 D24 -0.99997 0.00005 -0.00037 0.00078 0.00040 -0.99956 D25 0.00003 0.00000 0.00001 0.00004 0.00005 0.00007 D26 -3.14158 0.00000 0.00000 0.00002 0.00003 -3.14155 D27 -3.14156 0.00000 0.00001 0.00005 0.00007 -3.14149 D28 0.00002 0.00000 0.00001 0.00004 0.00004 0.00007 D29 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D30 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D31 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D32 0.00001 0.00000 0.00001 0.00002 0.00003 0.00004 D33 0.00003 0.00000 0.00001 0.00004 0.00005 0.00007 D34 -3.14156 0.00000 0.00001 0.00005 0.00007 -3.14149 D35 -3.14158 0.00000 0.00001 0.00002 0.00003 -3.14155 D36 0.00002 0.00000 0.00001 0.00004 0.00005 0.00007 D37 -0.00007 0.00000 -0.00004 -0.00016 -0.00019 -0.00026 D38 -3.14021 0.00007 0.00053 0.00216 0.00269 -3.13752 D39 2.17936 -0.00006 0.00026 -0.00088 -0.00063 2.17873 D40 -0.96078 0.00001 0.00082 0.00143 0.00225 -0.95853 D41 -2.17999 0.00003 -0.00051 -0.00019 -0.00069 -2.18068 D42 0.96306 0.00010 0.00005 0.00213 0.00218 0.96524 D43 -0.00014 0.00000 -0.00004 -0.00016 -0.00020 -0.00034 D44 -3.14028 0.00007 0.00052 0.00215 0.00268 -3.13761 D45 2.17937 -0.00007 0.00026 -0.00089 -0.00064 2.17873 D46 -0.96077 0.00001 0.00082 0.00142 0.00224 -0.95854 D47 -2.18015 0.00003 -0.00051 -0.00018 -0.00069 -2.18084 D48 0.96290 0.00010 0.00005 0.00213 0.00218 0.96508 Item Value Threshold Converged? Maximum Force 0.001691 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.007580 0.001800 NO RMS Displacement 0.001253 0.001200 NO Predicted change in Energy=-8.777345D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.088394 -0.119833 0.000549 2 6 0 -3.679105 -0.119822 -0.000685 3 6 0 -2.973182 1.083063 -0.001033 4 6 0 -3.684935 2.290016 -0.000349 5 6 0 -5.082575 2.290010 0.000755 6 6 0 -5.794319 1.083053 0.001167 7 6 0 -5.673104 -1.470307 0.000166 8 6 0 -3.094338 -1.470297 -0.000604 9 1 0 -1.885432 1.085453 -0.001796 10 1 0 -3.142191 3.234087 -0.000651 11 1 0 -5.625325 3.234078 0.001271 12 1 0 -6.882071 1.085426 0.001930 13 1 0 -6.347074 -1.636144 -0.862519 14 1 0 -2.420222 -1.636122 0.862042 15 16 0 -4.383392 -2.809711 -0.000422 16 8 0 -5.508854 -3.753901 -0.006573 17 8 0 -3.257815 -3.753869 0.005441 18 1 0 -2.419160 -1.636664 -0.862258 19 1 0 -6.348039 -1.637111 0.861852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409290 0.000000 3 C 2.433328 1.394726 0.000000 4 C 2.788740 2.409845 1.401188 0.000000 5 C 2.409850 2.788731 2.430280 1.397640 0.000000 6 C 1.394727 2.433319 2.821138 2.430281 1.401188 7 C 1.471620 2.408287 3.716084 4.253569 3.806404 8 C 2.408322 1.471644 2.556233 3.806410 4.253587 9 H 3.422234 2.161007 1.087753 2.165452 3.416531 10 H 3.877691 3.396613 2.157653 1.088963 2.157862 11 H 3.396618 3.877682 3.414782 2.157862 1.088964 12 H 2.161002 3.422225 3.908891 3.416536 2.165458 13 H 2.151363 3.187484 4.418076 4.821313 4.214130 14 H 3.187545 2.151336 2.905964 4.213997 4.821250 15 S 2.780732 2.780562 4.140336 5.147335 5.147428 16 O 3.658318 4.068729 5.461309 6.313134 6.058930 17 O 4.069062 3.658391 4.845304 6.058962 6.313339 18 H 3.189047 2.151877 2.906125 4.214722 4.822586 19 H 2.151902 3.188942 4.419681 4.822639 4.214875 6 7 8 9 10 6 C 0.000000 7 C 2.556235 0.000000 8 C 3.716113 2.578766 0.000000 9 H 3.908889 4.569286 2.827245 0.000000 10 H 3.414781 5.341988 4.704627 2.489191 0.000000 11 H 2.157653 4.704627 5.342007 4.313166 2.483134 12 H 1.087755 2.827256 4.569316 4.996640 4.313171 13 H 2.906118 1.107232 3.369079 5.296620 5.893491 14 H 4.418093 3.369208 1.107288 2.905028 4.998440 15 S 4.140571 1.859398 1.858948 4.627322 6.169932 16 O 4.845377 2.289504 3.323367 6.045541 7.377879 17 O 5.461656 3.323900 2.289424 5.030162 6.988915 18 H 4.419735 3.370401 1.107245 2.904338 4.998934 19 H 2.906317 1.107188 3.370197 5.298406 5.894908 11 12 13 14 15 11 H 0.000000 12 H 2.489199 0.000000 13 H 4.998612 2.905244 0.000000 14 H 5.893425 5.296669 4.288855 0.000000 15 S 6.170071 4.627688 2.444692 2.444420 0.000000 16 O 6.988954 5.030396 2.433136 3.844363 1.469081 17 O 7.378112 6.045993 3.844690 2.433142 1.469148 18 H 5.894853 5.298506 3.927914 1.724300 2.444792 19 H 4.999140 2.904629 1.724372 3.927817 2.445065 16 17 18 19 16 O 0.000000 17 O 2.251071 0.000000 18 H 3.842018 2.436966 0.000000 19 H 2.437046 3.842342 4.290530 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806702 0.704717 -0.001046 2 6 0 -0.806580 -0.704571 0.001018 3 6 0 -2.009399 -1.410607 0.001933 4 6 0 -3.216419 -0.698968 0.000982 5 6 0 -3.216545 0.698671 -0.000945 6 6 0 -2.009654 1.410528 -0.001928 7 6 0 0.543717 1.289554 -0.001177 8 6 0 0.543950 -1.289211 0.001111 9 1 0 -2.011686 -2.498357 0.003337 10 1 0 -4.160438 -1.241800 0.001723 11 1 0 -4.160664 1.241332 -0.001661 12 1 0 -2.012130 2.498279 -0.003332 13 1 0 0.709599 1.964048 0.861090 14 1 0 0.709729 -1.963819 -0.861158 15 16 0 1.883242 -0.000031 0.000001 16 8 0 2.827328 1.125523 0.005371 17 8 0 2.827506 -1.125523 -0.005317 18 1 0 0.710488 -1.963866 0.863142 19 1 0 0.710349 1.963997 -0.863282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7163721 0.6441090 0.5238874 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 337.8736676251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.119317494777E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100140 0.000221505 -0.000024523 2 6 0.000095175 0.000224409 0.000024773 3 6 0.000192020 -0.000256497 -0.000005418 4 6 -0.000023260 0.000135385 0.000000819 5 6 0.000023083 0.000135276 -0.000000723 6 6 -0.000192346 -0.000256334 0.000005181 7 6 -0.000212800 0.000280318 0.000238716 8 6 0.000301954 0.000344793 -0.000238411 9 1 -0.000086886 0.000006873 -0.000002599 10 1 -0.000025095 0.000020241 -0.000000586 11 1 0.000025213 0.000020081 0.000000549 12 1 0.000087451 0.000006943 0.000002646 13 1 -0.000060437 0.000078089 -0.000131400 14 1 0.000054267 0.000078937 0.000128614 15 16 -0.000054386 -0.001675135 -0.000000839 16 8 0.000306034 0.000181090 -0.000256394 17 8 -0.000323851 0.000199813 0.000256779 18 1 0.000035836 0.000127601 -0.000113488 19 1 -0.000041833 0.000126613 0.000116304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001675135 RMS 0.000269972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000780438 RMS 0.000142690 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -1.20D-05 DEPred=-8.78D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 1.4270D+00 3.3313D-02 Trust test= 1.37D+00 RLast= 1.11D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01681 0.01748 0.01849 0.02085 0.02127 Eigenvalues --- 0.02133 0.02187 0.02221 0.02241 0.02574 Eigenvalues --- 0.03310 0.04945 0.05077 0.06239 0.07617 Eigenvalues --- 0.07776 0.08462 0.11291 0.11858 0.11956 Eigenvalues --- 0.14857 0.15794 0.16000 0.16000 0.16082 Eigenvalues --- 0.19321 0.22000 0.22831 0.24110 0.24667 Eigenvalues --- 0.25080 0.33654 0.33695 0.33804 0.34077 Eigenvalues --- 0.36642 0.37009 0.37208 0.37230 0.37230 Eigenvalues --- 0.38567 0.39269 0.41947 0.44812 0.46306 Eigenvalues --- 0.47669 0.54977 0.59606 0.72706 1.03915 Eigenvalues --- 2.12381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.85674395D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35011 0.05266 -0.41345 0.01068 Iteration 1 RMS(Cart)= 0.00297099 RMS(Int)= 0.00001244 Iteration 2 RMS(Cart)= 0.00001307 RMS(Int)= 0.00000470 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66317 0.00008 -0.00055 -0.00128 -0.00183 2.66134 R2 2.63565 -0.00007 0.00148 0.00073 0.00221 2.63787 R3 2.78096 0.00011 0.00023 -0.00020 0.00003 2.78099 R4 2.63565 -0.00007 0.00149 0.00073 0.00222 2.63787 R5 2.78100 0.00010 0.00018 -0.00023 -0.00005 2.78095 R6 2.64786 0.00018 -0.00148 -0.00077 -0.00226 2.64561 R7 2.05555 -0.00009 0.00030 -0.00010 0.00020 2.05576 R8 2.64116 0.00004 0.00127 0.00116 0.00242 2.64358 R9 2.05784 0.00001 -0.00010 -0.00002 -0.00013 2.05771 R10 2.64786 0.00018 -0.00148 -0.00077 -0.00225 2.64561 R11 2.05784 0.00000 -0.00010 -0.00002 -0.00013 2.05771 R12 2.05556 -0.00009 0.00030 -0.00011 0.00020 2.05575 R13 2.09237 0.00013 -0.00007 0.00017 0.00010 2.09247 R14 3.51375 0.00069 0.00023 0.00197 0.00219 3.51594 R15 2.09228 0.00010 -0.00009 0.00006 -0.00003 2.09225 R16 2.09247 0.00012 -0.00010 0.00013 0.00003 2.09250 R17 3.51290 0.00078 0.00054 0.00237 0.00290 3.51581 R18 2.09239 0.00009 -0.00012 0.00002 -0.00011 2.09228 R19 2.77616 -0.00035 -0.00176 -0.00125 -0.00301 2.77315 R20 2.77629 -0.00038 -0.00177 -0.00127 -0.00304 2.77325 A1 2.10149 0.00004 -0.00014 0.00015 0.00001 2.10150 A2 1.97940 0.00003 0.00019 0.00026 0.00046 1.97986 A3 2.20229 -0.00007 -0.00005 -0.00042 -0.00047 2.20182 A4 2.10150 0.00004 -0.00017 0.00013 -0.00004 2.10147 A5 1.97942 0.00002 0.00019 0.00026 0.00044 1.97987 A6 2.20226 -0.00006 -0.00002 -0.00039 -0.00041 2.20185 A7 2.07807 -0.00003 0.00005 -0.00008 -0.00003 2.07805 A8 2.10369 0.00002 -0.00100 -0.00080 -0.00180 2.10190 A9 2.10142 0.00001 0.00094 0.00088 0.00182 2.10324 A10 2.10361 -0.00001 0.00011 -0.00006 0.00005 2.10366 A11 2.08702 0.00004 0.00064 0.00084 0.00148 2.08850 A12 2.09256 -0.00003 -0.00075 -0.00079 -0.00154 2.09102 A13 2.10361 -0.00001 0.00010 -0.00006 0.00005 2.10366 A14 2.09256 -0.00003 -0.00075 -0.00078 -0.00153 2.09102 A15 2.08702 0.00004 0.00064 0.00084 0.00149 2.08850 A16 2.07808 -0.00003 0.00004 -0.00009 -0.00005 2.07803 A17 2.10368 0.00002 -0.00098 -0.00079 -0.00177 2.10191 A18 2.10143 0.00001 0.00094 0.00088 0.00182 2.10324 A19 1.96005 -0.00017 0.00014 -0.00108 -0.00094 1.95911 A20 1.96649 0.00013 -0.00016 0.00041 0.00024 1.96673 A21 1.96087 -0.00009 0.00038 0.00005 0.00044 1.96131 A22 1.89027 0.00003 -0.00022 -0.00012 -0.00034 1.88993 A23 1.78519 0.00006 -0.00008 0.00017 0.00009 1.78527 A24 1.89078 0.00003 -0.00007 0.00058 0.00051 1.89129 A25 1.95992 -0.00016 0.00022 -0.00101 -0.00079 1.95913 A26 1.96672 0.00011 -0.00023 0.00030 0.00006 1.96678 A27 1.96074 -0.00008 0.00046 0.00013 0.00059 1.96133 A28 1.89039 0.00004 -0.00029 -0.00018 -0.00046 1.88993 A29 1.78496 0.00006 -0.00002 0.00025 0.00023 1.78519 A30 1.89089 0.00004 -0.00014 0.00052 0.00038 1.89127 A31 1.53274 -0.00029 0.00001 -0.00123 -0.00121 1.53153 A32 1.50233 0.00019 -0.00040 0.00028 -0.00010 1.50223 A33 1.50252 0.00018 -0.00049 0.00019 -0.00028 1.50225 A34 1.74560 -0.00008 0.00089 0.00081 0.00169 1.74730 A35 3.24794 0.00011 0.00048 0.00109 0.00159 3.24953 A36 3.24813 0.00010 0.00040 0.00100 0.00142 3.24954 A37 3.14551 0.00020 0.00119 0.00547 0.00665 3.15216 A38 3.14551 0.00020 0.00119 0.00548 0.00666 3.15217 D1 0.00023 0.00001 0.00007 0.00032 0.00039 0.00062 D2 3.14115 0.00000 -0.00013 -0.00060 -0.00073 3.14042 D3 3.14115 0.00000 -0.00013 -0.00060 -0.00073 3.14043 D4 -0.00110 -0.00001 -0.00033 -0.00153 -0.00185 -0.00296 D5 -0.00017 -0.00001 -0.00005 -0.00025 -0.00030 -0.00047 D6 3.14139 -0.00001 -0.00006 -0.00029 -0.00035 3.14104 D7 -3.14101 0.00000 0.00017 0.00080 0.00097 -3.14004 D8 0.00055 0.00001 0.00016 0.00076 0.00093 0.00148 D9 -2.13949 -0.00001 0.00056 0.00186 0.00243 -2.13706 D10 0.00083 0.00001 0.00025 0.00119 0.00145 0.00228 D11 2.14245 0.00009 0.00033 0.00231 0.00264 2.14509 D12 1.00139 -0.00002 0.00035 0.00088 0.00123 1.00262 D13 -3.14147 0.00000 0.00004 0.00021 0.00025 -3.14122 D14 -0.99985 0.00007 0.00012 0.00133 0.00145 -0.99841 D15 -0.00017 -0.00001 -0.00005 -0.00025 -0.00030 -0.00047 D16 3.14139 -0.00001 -0.00006 -0.00029 -0.00035 3.14104 D17 -3.14101 0.00000 0.00017 0.00081 0.00098 -3.14003 D18 0.00055 0.00001 0.00016 0.00077 0.00093 0.00149 D19 -2.13966 0.00000 0.00065 0.00197 0.00262 -2.13704 D20 0.00090 0.00001 0.00026 0.00120 0.00146 0.00235 D21 2.14274 0.00008 0.00024 0.00222 0.00246 2.14520 D22 1.00122 -0.00001 0.00044 0.00098 0.00142 1.00264 D23 -3.14141 0.00000 0.00004 0.00021 0.00025 -3.14115 D24 -0.99956 0.00007 0.00003 0.00123 0.00126 -0.99831 D25 0.00007 0.00000 0.00002 0.00010 0.00012 0.00020 D26 -3.14155 0.00000 0.00001 0.00006 0.00007 -3.14148 D27 -3.14149 0.00000 0.00003 0.00014 0.00017 -3.14132 D28 0.00007 0.00000 0.00002 0.00010 0.00012 0.00018 D29 -0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00006 D30 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14157 D31 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D32 0.00004 0.00000 0.00001 0.00006 0.00007 0.00012 D33 0.00007 0.00000 0.00002 0.00010 0.00012 0.00020 D34 -3.14149 0.00000 0.00003 0.00014 0.00017 -3.14132 D35 -3.14155 0.00000 0.00001 0.00006 0.00007 -3.14148 D36 0.00007 0.00000 0.00002 0.00010 0.00012 0.00019 D37 -0.00026 0.00000 -0.00009 -0.00041 -0.00050 -0.00076 D38 -3.13752 0.00021 0.00123 0.00565 0.00688 -3.13065 D39 2.17873 -0.00011 -0.00018 -0.00161 -0.00179 2.17694 D40 -0.95853 0.00011 0.00113 0.00445 0.00558 -0.95295 D41 -2.18068 -0.00001 -0.00042 -0.00120 -0.00161 -2.18229 D42 0.96524 0.00021 0.00090 0.00486 0.00576 0.97100 D43 -0.00034 0.00000 -0.00009 -0.00042 -0.00051 -0.00085 D44 -3.13761 0.00022 0.00122 0.00563 0.00686 -3.13075 D45 2.17873 -0.00011 -0.00019 -0.00163 -0.00182 2.17691 D46 -0.95854 0.00011 0.00113 0.00442 0.00554 -0.95299 D47 -2.18084 -0.00001 -0.00042 -0.00118 -0.00160 -2.18243 D48 0.96508 0.00021 0.00090 0.00487 0.00577 0.97085 Item Value Threshold Converged? Maximum Force 0.000780 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.019403 0.001800 NO RMS Displacement 0.002970 0.001200 NO Predicted change in Energy=-9.215022D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.087832 -0.120098 0.001559 2 6 0 -3.679513 -0.120055 -0.001695 3 6 0 -2.973066 1.083886 -0.002820 4 6 0 -3.684315 2.289750 -0.001247 5 6 0 -5.083235 2.289697 0.001650 6 6 0 -5.794389 1.083774 0.002953 7 6 0 -5.673137 -1.470330 0.000768 8 6 0 -3.094123 -1.470230 -0.001200 9 1 0 -1.885209 1.084387 -0.004818 10 1 0 -3.143089 3.234613 -0.002207 11 1 0 -5.624534 3.234518 0.002823 12 1 0 -6.882245 1.084187 0.004950 13 1 0 -6.346339 -1.634948 -0.862819 14 1 0 -2.420914 -1.635024 0.862371 15 16 0 -4.383525 -2.811440 -0.000421 16 8 0 -5.508446 -3.753674 -0.016841 17 8 0 -3.258466 -3.753592 0.015692 18 1 0 -2.418076 -1.636837 -0.862054 19 1 0 -6.349074 -1.637179 0.861637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408322 0.000000 3 C 2.433481 1.395902 0.000000 4 C 2.788769 2.409809 1.399994 0.000000 5 C 2.409800 2.788790 2.430393 1.398923 0.000000 6 C 1.395899 2.433500 2.821328 2.430392 1.399997 7 C 1.471634 2.407859 3.716775 4.253659 3.806020 8 C 2.407849 1.471617 2.556984 3.806018 4.253661 9 H 3.421639 2.161068 1.087859 2.165570 3.417629 10 H 3.877645 3.397285 2.157437 1.088896 2.158020 11 H 3.397279 3.877665 3.414020 2.158021 1.088895 12 H 2.161072 3.421656 3.909187 3.417627 2.165572 13 H 2.150758 3.185654 4.417083 4.819951 4.212550 14 H 3.185663 2.150771 2.906183 4.212585 4.819983 15 S 2.781972 2.781940 4.142821 5.148886 5.148902 16 O 3.657885 4.067974 5.461715 6.312738 6.058340 17 O 4.068053 3.657892 4.845925 6.058351 6.312790 18 H 3.189658 2.152224 2.906653 4.214550 4.823560 19 H 2.152208 3.189603 4.421415 4.823513 4.214533 6 7 8 9 10 6 C 0.000000 7 C 2.556982 0.000000 8 C 3.716771 2.579014 0.000000 9 H 3.909187 4.568917 2.826226 0.000000 10 H 3.414019 5.342064 4.705099 2.491133 0.000000 11 H 2.157440 4.705100 5.342064 4.313430 2.481451 12 H 1.087859 2.826219 4.568911 4.997045 4.313430 13 H 2.906142 1.107287 3.368445 5.294584 5.891867 14 H 4.417103 3.368447 1.107304 2.904168 4.998240 15 S 4.142854 1.860557 1.860484 4.628074 6.171989 16 O 4.845932 2.289343 3.323148 6.044404 7.377756 17 O 5.461793 3.323273 2.289330 5.029144 6.989180 18 H 4.421476 3.371588 1.107189 2.902389 4.999601 19 H 2.906648 1.107170 3.371508 5.299411 5.895671 11 12 13 14 15 11 H 0.000000 12 H 2.491138 0.000000 13 H 4.998204 2.904120 0.000000 14 H 5.891897 5.294597 4.287802 0.000000 15 S 6.172011 4.628124 2.445506 2.445446 0.000000 16 O 6.989184 5.029184 2.430379 3.846368 1.467488 17 O 7.377813 6.044501 3.846478 2.430368 1.467538 18 H 5.895717 5.299478 3.928263 1.724428 2.446445 19 H 4.999596 2.902415 1.724460 3.928161 2.446511 16 17 18 19 16 O 0.000000 17 O 2.250215 0.000000 18 H 3.840022 2.440767 0.000000 19 H 2.440887 3.840141 4.292302 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806636 0.704159 -0.002795 2 6 0 -0.806599 -0.704152 0.002766 3 6 0 -2.010500 -1.410664 0.005201 4 6 0 -3.216404 -0.699487 0.002616 5 6 0 -3.216431 0.699427 -0.002574 6 6 0 -2.010549 1.410645 -0.005195 7 6 0 0.543563 1.289541 -0.003135 8 6 0 0.543609 -1.289466 0.003060 9 1 0 -2.010939 -2.498516 0.008982 10 1 0 -4.161237 -1.240764 0.004582 11 1 0 -4.161283 1.240670 -0.004515 12 1 0 -2.011023 2.498497 -0.008975 13 1 0 0.708252 1.964166 0.859328 14 1 0 0.708332 -1.964080 -0.859427 15 16 0 1.884746 0.000009 -0.000002 16 8 0 2.826918 1.125008 0.014455 17 8 0 2.826959 -1.125022 -0.014390 18 1 0 0.710363 -1.964092 0.864999 19 1 0 0.710265 1.964076 -0.865131 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7165271 0.6439606 0.5238030 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 337.8746236318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.119149047560E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000448117 0.000518577 -0.000065554 2 6 0.000440215 0.000534146 0.000066171 3 6 0.000213166 -0.001059328 -0.000014757 4 6 -0.000705827 0.000445225 0.000003705 5 6 0.000705099 0.000443455 -0.000003516 6 6 -0.000209302 -0.001054987 0.000014182 7 6 -0.000248471 0.000216767 0.000645477 8 6 0.000272644 0.000210052 -0.000644804 9 1 -0.000143935 0.000106334 -0.000006958 10 1 0.000043776 0.000012208 -0.000001705 11 1 -0.000043849 0.000012335 0.000001646 12 1 0.000144103 0.000105720 0.000007054 13 1 -0.000008234 0.000008457 -0.000107229 14 1 0.000004700 0.000012698 0.000105476 15 16 0.000011861 0.000562719 -0.000001626 16 8 -0.000652058 -0.000688938 -0.000706638 17 8 0.000627384 -0.000669126 0.000707403 18 1 -0.000045018 0.000144101 -0.000064121 19 1 0.000041862 0.000139582 0.000065794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059328 RMS 0.000395890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000950097 RMS 0.000237643 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -1.68D-05 DEPred=-9.22D-06 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 1.4270D+00 6.4713D-02 Trust test= 1.83D+00 RLast= 2.16D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- -1.88544 0.00170 0.01747 0.01774 0.02003 Eigenvalues --- 0.02085 0.02129 0.02133 0.02186 0.02223 Eigenvalues --- 0.02241 0.03310 0.04940 0.05078 0.06239 Eigenvalues --- 0.07575 0.07779 0.08185 0.11293 0.11847 Eigenvalues --- 0.11956 0.15794 0.16000 0.16000 0.16055 Eigenvalues --- 0.17592 0.20016 0.22000 0.22774 0.24114 Eigenvalues --- 0.24668 0.31789 0.33654 0.33765 0.33804 Eigenvalues --- 0.34122 0.36568 0.37009 0.37210 0.37230 Eigenvalues --- 0.37232 0.38326 0.41770 0.41948 0.45004 Eigenvalues --- 0.46739 0.47669 0.52769 0.72260 0.78455 Eigenvalues --- 2.12376 Use linear search instead of GDIIS. RFO step: Lambda=-1.88544445D+00 EMin=-1.88544244D+00 I= 1 Eig= -1.89D+00 Dot1= 1.17D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.17D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.05D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05056058 RMS(Int)= 0.01159062 Iteration 2 RMS(Cart)= 0.01110427 RMS(Int)= 0.00096452 Iteration 3 RMS(Cart)= 0.00007740 RMS(Int)= 0.00096319 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00096319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66134 0.00024 0.00000 0.05588 0.05665 2.71799 R2 2.63787 -0.00051 0.00000 -0.12607 -0.12610 2.51176 R3 2.78099 0.00001 0.00000 -0.02769 -0.02732 2.75367 R4 2.63787 -0.00051 0.00000 -0.12624 -0.12628 2.51159 R5 2.78095 0.00002 0.00000 -0.02362 -0.02333 2.75763 R6 2.64561 0.00051 0.00000 0.09084 0.09087 2.73647 R7 2.05576 -0.00014 0.00000 -0.01274 -0.01274 2.04302 R8 2.64358 -0.00042 0.00000 -0.14570 -0.14563 2.49795 R9 2.05771 0.00003 0.00000 0.00522 0.00522 2.06294 R10 2.64561 0.00051 0.00000 0.09042 0.09046 2.73607 R11 2.05771 0.00003 0.00000 0.00534 0.00534 2.06306 R12 2.05575 -0.00014 0.00000 -0.01258 -0.01258 2.04318 R13 2.09247 0.00009 0.00000 -0.01560 -0.01560 2.07686 R14 3.51594 0.00046 0.00000 -0.07705 -0.07762 3.43832 R15 2.09225 0.00000 0.00000 -0.02860 -0.02860 2.06364 R16 2.09250 0.00008 0.00000 -0.01432 -0.01432 2.07818 R17 3.51581 0.00047 0.00000 -0.10646 -0.10709 3.40872 R18 2.09228 0.00000 0.00000 -0.02728 -0.02728 2.06501 R19 2.77315 0.00095 0.00000 0.29458 0.29458 3.06773 R20 2.77325 0.00092 0.00000 0.29497 0.29497 3.06821 A1 2.10150 0.00005 0.00000 0.00069 0.00058 2.10208 A2 1.97986 0.00000 0.00000 -0.00721 -0.00715 1.97271 A3 2.20182 -0.00006 0.00000 0.00651 0.00655 2.20837 A4 2.10147 0.00006 0.00000 0.00106 0.00097 2.10244 A5 1.97987 0.00000 0.00000 -0.00513 -0.00515 1.97472 A6 2.20185 -0.00006 0.00000 0.00406 0.00415 2.20599 A7 2.07805 -0.00003 0.00000 0.00212 0.00210 2.08015 A8 2.10190 0.00013 0.00000 0.03539 0.03540 2.13729 A9 2.10324 -0.00009 0.00000 -0.03751 -0.03750 2.06574 A10 2.10366 -0.00003 0.00000 -0.00315 -0.00304 2.10062 A11 2.08850 -0.00002 0.00000 -0.02514 -0.02519 2.06331 A12 2.09102 0.00005 0.00000 0.02829 0.02824 2.11926 A13 2.10366 -0.00003 0.00000 -0.00309 -0.00298 2.10068 A14 2.09102 0.00005 0.00000 0.02826 0.02821 2.11923 A15 2.08850 -0.00002 0.00000 -0.02518 -0.02523 2.06327 A16 2.07803 -0.00003 0.00000 0.00235 0.00235 2.08038 A17 2.10191 0.00012 0.00000 0.03500 0.03500 2.13691 A18 2.10324 -0.00009 0.00000 -0.03736 -0.03736 2.06589 A19 1.95911 -0.00020 0.00000 -0.00021 0.00017 1.95929 A20 1.96673 0.00008 0.00000 -0.02273 -0.02418 1.94255 A21 1.96131 0.00003 0.00000 0.04074 0.04072 2.00203 A22 1.88993 0.00002 0.00000 -0.00832 -0.00824 1.88169 A23 1.78527 0.00007 0.00000 -0.00090 -0.00128 1.78399 A24 1.89129 0.00001 0.00000 -0.00780 -0.00694 1.88435 A25 1.95913 -0.00020 0.00000 -0.00300 -0.00247 1.95666 A26 1.96678 0.00007 0.00000 -0.01671 -0.01833 1.94845 A27 1.96133 0.00003 0.00000 0.03797 0.03802 1.99936 A28 1.88993 0.00002 0.00000 -0.00890 -0.00876 1.88116 A29 1.78519 0.00007 0.00000 -0.00070 -0.00103 1.78416 A30 1.89127 0.00002 0.00000 -0.00841 -0.00760 1.88368 A31 1.53153 -0.00015 0.00000 0.05177 0.05478 1.58631 A32 1.50223 0.00016 0.00000 -0.01134 -0.00763 1.49460 A33 1.50225 0.00016 0.00000 -0.00913 -0.00543 1.49682 A34 1.74730 -0.00015 0.00000 -0.02903 -0.02888 1.71842 A35 3.24953 0.00001 0.00000 -0.04037 -0.03651 3.21302 A36 3.24954 0.00001 0.00000 -0.03816 -0.03431 3.21524 A37 3.15216 0.00053 0.00000 0.09741 0.10011 3.25227 A38 3.15217 0.00053 0.00000 0.09716 0.09971 3.25188 D1 0.00062 0.00003 0.00000 0.00609 0.00596 0.00658 D2 3.14042 0.00000 0.00000 0.00033 0.00030 3.14072 D3 3.14043 0.00000 0.00000 0.00035 0.00033 3.14075 D4 -0.00296 -0.00003 0.00000 -0.00541 -0.00533 -0.00829 D5 -0.00047 -0.00002 0.00000 -0.00424 -0.00410 -0.00457 D6 3.14104 -0.00001 0.00000 -0.00266 -0.00255 3.13850 D7 -3.14004 0.00001 0.00000 0.00231 0.00237 -3.13767 D8 0.00148 0.00002 0.00000 0.00388 0.00392 0.00539 D9 -2.13706 0.00010 0.00000 0.03244 0.03240 -2.10467 D10 0.00228 0.00002 0.00000 0.00419 0.00410 0.00638 D11 2.14509 0.00012 0.00000 0.00767 0.00705 2.15215 D12 1.00262 0.00006 0.00000 0.02629 0.02635 1.02897 D13 -3.14122 -0.00001 0.00000 -0.00195 -0.00195 3.14002 D14 -0.99841 0.00009 0.00000 0.00153 0.00100 -0.99740 D15 -0.00047 -0.00002 0.00000 -0.00424 -0.00410 -0.00458 D16 3.14104 -0.00001 0.00000 -0.00267 -0.00255 3.13849 D17 -3.14003 0.00001 0.00000 0.00231 0.00237 -3.13766 D18 0.00149 0.00002 0.00000 0.00389 0.00392 0.00541 D19 -2.13704 0.00010 0.00000 0.03084 0.03078 -2.10626 D20 0.00235 0.00002 0.00000 0.00424 0.00411 0.00646 D21 2.14520 0.00012 0.00000 0.00937 0.00881 2.15401 D22 1.00264 0.00006 0.00000 0.02468 0.02472 1.02736 D23 -3.14115 -0.00001 0.00000 -0.00192 -0.00195 3.14008 D24 -0.99831 0.00009 0.00000 0.00321 0.00275 -0.99556 D25 0.00020 0.00000 0.00000 0.00070 0.00071 0.00090 D26 -3.14148 0.00001 0.00000 0.00128 0.00125 -3.14023 D27 -3.14132 0.00000 0.00000 -0.00088 -0.00078 3.14108 D28 0.00018 0.00000 0.00000 -0.00030 -0.00024 -0.00005 D29 -0.00006 0.00001 0.00000 0.00109 0.00109 0.00103 D30 -3.14157 0.00000 0.00000 0.00051 0.00052 -3.14104 D31 -3.14156 0.00000 0.00000 0.00051 0.00053 -3.14104 D32 0.00012 0.00000 0.00000 -0.00006 -0.00004 0.00008 D33 0.00020 0.00000 0.00000 0.00069 0.00070 0.00090 D34 -3.14132 0.00000 0.00000 -0.00088 -0.00079 3.14108 D35 -3.14148 0.00001 0.00000 0.00127 0.00125 -3.14023 D36 0.00019 0.00000 0.00000 -0.00030 -0.00024 -0.00005 D37 -0.00076 -0.00001 0.00000 -0.00146 -0.00148 -0.00224 D38 -3.13065 0.00058 0.00000 0.10560 0.10422 -3.02642 D39 2.17694 -0.00020 0.00000 -0.02361 -0.02325 2.15369 D40 -0.95295 0.00039 0.00000 0.08345 0.08245 -0.87050 D41 -2.18229 -0.00011 0.00000 -0.03231 -0.03181 -2.21410 D42 0.97100 0.00048 0.00000 0.07475 0.07389 1.04490 D43 -0.00085 -0.00001 0.00000 -0.00151 -0.00148 -0.00232 D44 -3.13075 0.00058 0.00000 0.10575 0.10433 -3.02642 D45 2.17691 -0.00020 0.00000 -0.02351 -0.02314 2.15376 D46 -0.95299 0.00039 0.00000 0.08375 0.08267 -0.87033 D47 -2.18243 -0.00011 0.00000 -0.03254 -0.03196 -2.21439 D48 0.97085 0.00048 0.00000 0.07472 0.07385 1.04470 Item Value Threshold Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.297113 0.001800 NO RMS Displacement 0.056345 0.001200 NO Predicted change in Energy=-3.400369D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.105607 -0.103721 0.012646 2 6 0 -3.667533 -0.105607 -0.012741 3 6 0 -2.992288 1.039129 -0.020748 4 6 0 -3.722351 2.289654 -0.009380 5 6 0 -5.044070 2.291434 0.009767 6 6 0 -5.777469 1.043110 0.020885 7 6 0 -5.677394 -1.444022 0.017035 8 6 0 -3.095750 -1.448186 -0.017422 9 1 0 -1.911899 1.075375 -0.036861 10 1 0 -3.151991 3.220430 -0.017493 11 1 0 -5.611927 3.223812 0.018070 12 1 0 -6.857845 1.082179 0.037011 13 1 0 -6.332186 -1.620117 -0.847895 14 1 0 -2.439893 -1.621753 0.848099 15 16 0 -4.377632 -2.717138 -0.000505 16 8 0 -5.593142 -3.779097 -0.174066 17 8 0 -3.158708 -3.775593 0.172901 18 1 0 -2.428959 -1.654856 -0.858129 19 1 0 -6.342883 -1.653627 0.857111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438300 0.000000 3 C 2.402778 1.329075 0.000000 4 C 2.764441 2.395891 1.448080 0.000000 5 C 2.395947 2.764266 2.403957 1.321859 0.000000 6 C 1.329168 2.402606 2.785495 2.403810 1.447864 7 C 1.457177 2.414909 3.657494 4.214645 3.788771 8 C 2.418268 1.459273 2.489468 3.790006 4.216805 9 H 3.404775 2.116023 1.081117 2.180130 3.360278 10 H 3.855840 3.365758 2.187142 1.091658 2.108017 11 H 3.365838 3.855730 3.411284 2.108057 1.091723 12 H 2.115961 3.404615 3.866228 3.360278 2.180096 13 H 2.131779 3.176728 4.348641 4.775004 4.206549 14 H 3.179376 2.132333 2.853126 4.204649 4.774680 15 S 2.712945 2.706379 4.003640 5.049500 5.052726 16 O 3.712269 4.150726 5.477523 6.352695 6.098084 17 O 4.159175 3.709738 4.821487 6.094107 6.355314 18 H 3.213832 2.156135 2.876821 4.237027 4.813029 19 H 2.155500 3.210998 4.387261 4.813259 4.238916 6 7 8 9 10 6 C 0.000000 7 C 2.489147 0.000000 8 C 3.660552 2.581878 0.000000 9 H 3.866137 4.530918 2.787515 0.000000 10 H 3.411060 5.304334 4.668954 2.477794 0.000000 11 H 2.186978 4.668293 5.306597 4.278903 2.460195 12 H 1.081202 2.788468 4.534211 4.946502 4.278836 13 H 2.855743 1.099029 3.345708 5.240457 5.850991 14 H 4.350309 3.347188 1.099727 2.887288 4.970218 15 S 4.012414 1.819482 1.803815 4.523751 6.062771 16 O 4.829665 2.344397 3.419745 6.093954 7.414655 17 O 5.486430 3.435738 2.336024 5.013025 6.998616 18 H 4.389101 3.370860 1.092754 2.897584 4.999785 19 H 2.879471 1.092034 3.369108 5.280176 5.890938 11 12 13 14 15 11 H 0.000000 12 H 2.477753 0.000000 13 H 4.973160 2.891675 0.000000 14 H 5.850662 5.242844 4.245744 0.000000 15 S 6.067843 4.537364 2.396206 2.382190 0.000000 16 O 7.005570 5.027528 2.379375 3.954989 1.623374 17 O 7.418485 6.107375 3.969768 2.368884 1.623629 18 H 5.890706 5.282771 3.903395 1.706585 2.379347 19 H 5.002769 2.902135 1.705369 3.903131 2.393485 16 17 18 19 16 O 0.000000 17 O 2.459038 0.000000 18 H 3.872002 2.468417 0.000000 19 H 2.478520 3.887140 4.273272 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812400 0.721363 -0.028425 2 6 0 -0.807594 -0.715812 0.028230 3 6 0 -1.950958 -1.393039 0.051129 4 6 0 -3.202963 -0.665929 0.024113 5 6 0 -3.207425 0.655055 -0.023773 6 6 0 -1.960592 1.390565 -0.051064 7 6 0 0.526738 1.295631 -0.045491 8 6 0 0.536142 -1.284640 0.045102 9 1 0 -1.985011 -2.472893 0.090741 10 1 0 -4.132578 -1.237860 0.044798 11 1 0 -4.140953 1.220709 -0.044254 12 1 0 -2.001854 2.470252 -0.090675 13 1 0 0.701625 1.969433 0.804962 14 1 0 0.710919 -1.958812 -0.805983 15 16 0 1.802490 -0.000862 0.000079 16 8 0 2.862006 1.220281 0.146972 17 8 0 2.863389 -1.221125 -0.146969 18 1 0 0.744279 -1.932570 0.900073 19 1 0 0.734878 1.943116 -0.899879 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6394451 0.6522547 0.5271477 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 337.3373678060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001649 -0.000011 -0.000565 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.556656099815E-01 A.U. after 17 cycles NFock= 16 Conv=0.94D-08 -V/T= 1.0016 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 0.020684618 -0.029584005 0.000945208 2 6 -0.020132326 -0.029892577 -0.000962189 3 6 0.021240936 0.052242008 -0.000536139 4 6 0.064647854 -0.004753624 -0.000911007 5 6 -0.064593539 -0.004475691 0.000908958 6 6 -0.021168149 0.052150888 0.000547019 7 6 0.006315804 -0.013718810 0.003570137 8 6 -0.004429232 -0.009665223 -0.003746851 9 1 0.005057305 0.001254578 -0.000094991 10 1 0.002506127 -0.000686928 -0.000020798 11 1 -0.002489336 -0.000684801 0.000020424 12 1 -0.005017483 0.001253772 0.000094915 13 1 -0.006271943 -0.001678619 -0.006181948 14 1 0.006864059 -0.001281638 0.006276876 15 16 -0.003891259 -0.137181523 0.000114390 16 8 0.083500734 0.062898846 0.005516241 17 8 -0.083404881 0.061722910 -0.005468588 18 1 0.008138989 0.001236823 -0.007696761 19 1 -0.007558278 0.000843613 0.007625106 ------------------------------------------------------------------- Cartesian Forces: Max 0.137181523 RMS 0.032113908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104257747 RMS 0.017933933 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 3 4 5 6 7 8 9 11 10 ITU= 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98826. Iteration 1 RMS(Cart)= 0.05277464 RMS(Int)= 0.01475346 Iteration 2 RMS(Cart)= 0.01486281 RMS(Int)= 0.00007246 Iteration 3 RMS(Cart)= 0.00009780 RMS(Int)= 0.00001115 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71799 0.01066 -0.05598 0.00000 -0.05599 2.66200 R2 2.51176 0.05554 0.12462 0.00000 0.12462 2.63639 R3 2.75367 0.01887 0.02700 0.00000 0.02700 2.78066 R4 2.51159 0.05556 0.12480 0.00000 0.12480 2.63639 R5 2.75763 0.01760 0.02305 0.00000 0.02305 2.78068 R6 2.73647 -0.00541 -0.08980 0.00000 -0.08980 2.64667 R7 2.04302 0.00510 0.01259 0.00000 0.01259 2.05561 R8 2.49795 0.06566 0.14392 0.00000 0.14392 2.64187 R9 2.06294 0.00072 -0.00516 0.00000 -0.00516 2.05778 R10 2.73607 -0.00522 -0.08940 0.00000 -0.08940 2.64667 R11 2.06306 0.00071 -0.00528 0.00000 -0.00528 2.05778 R12 2.04318 0.00506 0.01243 0.00000 0.01243 2.05561 R13 2.07686 0.00887 0.01542 0.00000 0.01542 2.09229 R14 3.43832 0.00585 0.07671 0.00000 0.07672 3.51504 R15 2.06364 0.01031 0.02827 0.00000 0.02827 2.09191 R16 2.07818 0.00924 0.01415 0.00000 0.01415 2.09233 R17 3.40872 0.01121 0.10583 0.00000 0.10584 3.51456 R18 2.06501 0.01065 0.02696 0.00000 0.02696 2.09196 R19 3.06773 -0.10426 -0.29112 0.00000 -0.29112 2.77661 R20 3.06821 -0.10344 -0.29151 0.00000 -0.29151 2.77671 A1 2.10208 -0.00059 -0.00057 0.00000 -0.00057 2.10151 A2 1.97271 -0.00209 0.00707 0.00000 0.00707 1.97978 A3 2.20837 0.00267 -0.00647 0.00000 -0.00647 2.20190 A4 2.10244 -0.00028 -0.00096 0.00000 -0.00096 2.10148 A5 1.97472 -0.00274 0.00509 0.00000 0.00509 1.97981 A6 2.20599 0.00302 -0.00410 0.00000 -0.00410 2.20190 A7 2.08015 -0.00062 -0.00208 0.00000 -0.00208 2.07807 A8 2.13729 0.00142 -0.03498 0.00000 -0.03498 2.10231 A9 2.06574 -0.00080 0.03706 0.00000 0.03706 2.10280 A10 2.10062 0.00099 0.00301 0.00000 0.00301 2.10363 A11 2.06331 -0.00307 0.02490 0.00000 0.02490 2.08821 A12 2.11926 0.00208 -0.02791 0.00000 -0.02791 2.09135 A13 2.10068 0.00104 0.00294 0.00000 0.00294 2.10362 A14 2.11923 0.00204 -0.02788 0.00000 -0.02788 2.09136 A15 2.06327 -0.00308 0.02494 0.00000 0.02494 2.08821 A16 2.08038 -0.00055 -0.00232 0.00000 -0.00232 2.07806 A17 2.13691 0.00137 -0.03459 0.00000 -0.03459 2.10232 A18 2.06589 -0.00082 0.03692 0.00000 0.03692 2.10280 A19 1.95929 -0.00191 -0.00017 0.00000 -0.00018 1.95911 A20 1.94255 0.00265 0.02390 0.00000 0.02391 1.96647 A21 2.00203 -0.00134 -0.04024 0.00000 -0.04024 1.96179 A22 1.88169 -0.00021 0.00815 0.00000 0.00815 1.88983 A23 1.78399 -0.00026 0.00126 0.00000 0.00127 1.78526 A24 1.88435 0.00091 0.00685 0.00000 0.00684 1.89120 A25 1.95666 -0.00199 0.00244 0.00000 0.00244 1.95910 A26 1.94845 0.00193 0.01811 0.00000 0.01813 1.96659 A27 1.99936 -0.00146 -0.03758 0.00000 -0.03758 1.96178 A28 1.88116 0.00042 0.00866 0.00000 0.00866 1.88982 A29 1.78416 -0.00053 0.00102 0.00000 0.00102 1.78518 A30 1.88368 0.00159 0.00751 0.00000 0.00750 1.89118 A31 1.58631 0.00024 -0.05414 0.00000 -0.05417 1.53214 A32 1.49460 0.00610 0.00754 0.00000 0.00750 1.50210 A33 1.49682 0.00688 0.00536 0.00000 0.00532 1.50214 A34 1.71842 -0.01196 0.02854 0.00000 0.02854 1.74696 A35 3.21302 -0.00586 0.03608 0.00000 0.03604 3.24906 A36 3.21524 -0.00508 0.03390 0.00000 0.03386 3.24910 A37 3.25227 0.00565 -0.09893 0.00000 -0.09897 3.15330 A38 3.25188 0.00564 -0.09854 0.00000 -0.09857 3.15331 D1 0.00658 0.00044 -0.00589 0.00000 -0.00588 0.00069 D2 3.14072 -0.00002 -0.00029 0.00000 -0.00029 3.14043 D3 3.14075 -0.00003 -0.00032 0.00000 -0.00032 3.14043 D4 -0.00829 -0.00049 0.00527 0.00000 0.00527 -0.00302 D5 -0.00457 -0.00031 0.00405 0.00000 0.00405 -0.00052 D6 3.13850 -0.00026 0.00252 0.00000 0.00252 3.14101 D7 -3.13767 0.00025 -0.00234 0.00000 -0.00234 -3.14001 D8 0.00539 0.00030 -0.00387 0.00000 -0.00387 0.00152 D9 -2.10467 0.00014 -0.03202 0.00000 -0.03202 -2.13668 D10 0.00638 0.00042 -0.00405 0.00000 -0.00405 0.00233 D11 2.15215 0.00274 -0.00697 0.00000 -0.00696 2.14518 D12 1.02897 -0.00039 -0.02604 0.00000 -0.02604 1.00293 D13 3.14002 -0.00011 0.00193 0.00000 0.00193 -3.14124 D14 -0.99740 0.00221 -0.00099 0.00000 -0.00099 -0.99839 D15 -0.00458 -0.00031 0.00406 0.00000 0.00405 -0.00052 D16 3.13849 -0.00026 0.00252 0.00000 0.00252 3.14101 D17 -3.13766 0.00025 -0.00234 0.00000 -0.00234 -3.14000 D18 0.00541 0.00029 -0.00387 0.00000 -0.00387 0.00153 D19 -2.10626 -0.00011 -0.03042 0.00000 -0.03042 -2.13668 D20 0.00646 0.00039 -0.00406 0.00000 -0.00406 0.00240 D21 2.15401 0.00295 -0.00871 0.00000 -0.00870 2.14531 D22 1.02736 -0.00063 -0.02443 0.00000 -0.02443 1.00293 D23 3.14008 -0.00012 0.00193 0.00000 0.00193 -3.14118 D24 -0.99556 0.00244 -0.00272 0.00000 -0.00271 -0.99827 D25 0.00090 0.00003 -0.00070 0.00000 -0.00070 0.00020 D26 -3.14023 0.00006 -0.00124 0.00000 -0.00124 -3.14147 D27 3.14108 -0.00002 0.00077 0.00000 0.00077 -3.14133 D28 -0.00005 0.00001 0.00023 0.00000 0.00023 0.00018 D29 0.00103 0.00010 -0.00108 0.00000 -0.00108 -0.00005 D30 -3.14104 0.00007 -0.00052 0.00000 -0.00052 -3.14156 D31 -3.14104 0.00006 -0.00052 0.00000 -0.00052 -3.14156 D32 0.00008 0.00003 0.00004 0.00000 0.00004 0.00011 D33 0.00090 0.00003 -0.00069 0.00000 -0.00069 0.00020 D34 3.14108 -0.00001 0.00078 0.00000 0.00078 -3.14133 D35 -3.14023 0.00006 -0.00124 0.00000 -0.00123 -3.14147 D36 -0.00005 0.00001 0.00024 0.00000 0.00024 0.00018 D37 -0.00224 -0.00016 0.00146 0.00000 0.00146 -0.00078 D38 -3.02642 0.00527 -0.10300 0.00000 -0.10299 -3.12941 D39 2.15369 -0.00098 0.02298 0.00000 0.02297 2.17666 D40 -0.87050 0.00445 -0.08149 0.00000 -0.08148 -0.95197 D41 -2.21410 -0.00095 0.03144 0.00000 0.03143 -2.18267 D42 1.04490 0.00447 -0.07303 0.00000 -0.07302 0.97188 D43 -0.00232 -0.00013 0.00146 0.00000 0.00146 -0.00086 D44 -3.02642 0.00520 -0.10311 0.00000 -0.10309 -3.12951 D45 2.15376 -0.00109 0.02287 0.00000 0.02287 2.17663 D46 -0.87033 0.00424 -0.08169 0.00000 -0.08168 -0.95201 D47 -2.21439 -0.00078 0.03158 0.00000 0.03158 -2.18282 D48 1.04470 0.00455 -0.07299 0.00000 -0.07298 0.97172 Item Value Threshold Converged? Maximum Force 0.104258 0.000450 NO RMS Force 0.017934 0.000300 NO Maximum Displacement 0.292869 0.001800 NO RMS Displacement 0.055700 0.001200 NO Predicted change in Energy=-2.299453D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.088041 -0.119912 0.001340 2 6 0 -3.679375 -0.119878 -0.001476 3 6 0 -2.973301 1.083373 -0.002338 4 6 0 -3.684784 2.289754 -0.001004 5 6 0 -5.082800 2.289712 0.001406 6 6 0 -5.794204 1.083285 0.002470 7 6 0 -5.673172 -1.470031 0.000324 8 6 0 -3.094134 -1.469958 -0.000756 9 1 0 -1.885523 1.084304 -0.003967 10 1 0 -3.143221 3.234462 -0.001777 11 1 0 -5.624423 3.234386 0.002392 12 1 0 -6.881983 1.084142 0.004099 13 1 0 -6.345732 -1.634789 -0.863613 14 1 0 -2.421552 -1.634845 0.863172 15 16 0 -4.383431 -2.810352 -0.000421 16 8 0 -5.509533 -3.753983 -0.019086 17 8 0 -3.257135 -3.753840 0.017940 18 1 0 -2.417760 -1.637032 -0.861044 19 1 0 -6.349422 -1.637394 0.860620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408669 0.000000 3 C 2.433112 1.395118 0.000000 4 C 2.788481 2.409638 1.400559 0.000000 5 C 2.409629 2.788500 2.430072 1.398018 0.000000 6 C 1.395116 2.433129 2.820907 2.430069 1.400558 7 C 1.471462 2.407934 3.716071 4.253196 3.805812 8 C 2.407965 1.471470 2.556189 3.805825 4.253224 9 H 3.421445 2.160548 1.087780 2.165747 3.416960 10 H 3.877391 3.396919 2.157790 1.088928 2.157436 11 H 3.396913 3.877410 3.413989 2.157438 1.088928 12 H 2.160551 3.421460 3.908687 3.416959 2.165748 13 H 2.150530 3.185544 4.416275 4.819416 4.212477 14 H 3.185583 2.150549 2.905554 4.212485 4.819442 15 S 2.781177 2.781069 4.141203 5.147736 5.147792 16 O 3.658489 4.068969 5.461938 6.313224 6.058776 17 O 4.069143 3.658462 4.845576 6.058735 6.313307 18 H 3.189947 2.152275 2.906305 4.214816 4.823441 19 H 2.152253 3.189861 4.421025 4.823400 4.214824 6 7 8 9 10 6 C 0.000000 7 C 2.556184 0.000000 8 C 3.716105 2.579038 0.000000 9 H 3.908686 4.568472 2.825776 0.000000 10 H 3.413985 5.341621 4.704676 2.490981 0.000000 11 H 2.157791 4.704670 5.341649 4.313034 2.481205 12 H 1.087780 2.825781 4.568506 4.996466 4.313033 13 H 2.905547 1.107190 3.368171 5.293951 5.891387 14 H 4.416313 3.368190 1.107215 2.903968 4.997909 15 S 4.141339 1.860079 1.859823 4.626867 6.170729 16 O 4.845684 2.289888 3.324343 6.045056 7.378218 17 O 5.462118 3.324655 2.289768 5.028861 6.989258 18 H 4.421104 3.371581 1.107019 2.902332 4.999609 19 H 2.906335 1.106992 3.371483 5.299202 5.895629 11 12 13 14 15 11 H 0.000000 12 H 2.490986 0.000000 13 H 4.997911 2.903975 0.000000 14 H 5.891411 5.293991 4.287304 0.000000 15 S 6.170812 4.627079 2.444928 2.444704 0.000000 16 O 6.989346 5.029076 2.429699 3.847695 1.469318 17 O 7.378319 6.045311 3.847980 2.429559 1.469371 18 H 5.895670 5.299297 3.927974 1.724221 2.445651 19 H 4.999642 2.902414 1.724239 3.927871 2.445882 16 17 18 19 16 O 0.000000 17 O 2.252703 0.000000 18 H 3.840499 2.440909 0.000000 19 H 2.441156 3.840793 4.292096 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806707 0.704365 -0.003054 2 6 0 -0.806615 -0.704291 0.003025 3 6 0 -2.009803 -1.410467 0.005675 4 6 0 -3.216247 -0.699097 0.002845 5 6 0 -3.216330 0.698910 -0.002804 6 6 0 -2.009966 1.410417 -0.005668 7 6 0 0.543361 1.289617 -0.003565 8 6 0 0.543517 -1.289412 0.003490 9 1 0 -2.010637 -2.498239 0.009825 10 1 0 -4.160907 -1.240741 0.004992 11 1 0 -4.161052 1.240445 -0.004925 12 1 0 -2.010921 2.498189 -0.009818 13 1 0 0.708167 1.964191 0.858791 14 1 0 0.708355 -1.963979 -0.858898 15 16 0 1.883796 -0.000001 -0.000001 16 8 0 2.827329 1.126226 0.015936 17 8 0 2.827382 -1.126253 -0.015872 18 1 0 0.710760 -1.963777 0.865322 19 1 0 0.710555 1.963886 -0.865446 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7156487 0.6440649 0.5238404 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 337.8662614511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000000 -0.000007 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001641 0.000011 0.000559 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.119082746701E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312829 0.000321679 -0.000051619 2 6 0.000312515 0.000333907 0.000052169 3 6 0.000352167 -0.000579670 -0.000018338 4 6 -0.000166201 0.000366999 0.000002573 5 6 0.000166620 0.000366817 -0.000002403 6 6 -0.000349858 -0.000576980 0.000017871 7 6 -0.000151846 0.000047626 0.000679401 8 6 0.000191219 0.000083357 -0.000679187 9 1 -0.000086847 0.000117011 -0.000007055 10 1 0.000070455 0.000000886 -0.000001439 11 1 -0.000070342 0.000000986 0.000001377 12 1 0.000087382 0.000116245 0.000007153 13 1 -0.000081227 -0.000009489 -0.000175502 14 1 0.000083307 -0.000001278 0.000174604 15 16 -0.000025797 -0.001473632 -0.000001492 16 8 0.000799395 0.000284784 -0.000757710 17 8 -0.000820492 0.000289530 0.000758628 18 1 0.000047172 0.000159886 -0.000151680 19 1 -0.000044794 0.000151338 0.000152650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473632 RMS 0.000366913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000805349 RMS 0.000234753 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 3 4 5 6 7 8 9 11 10 12 ITU= 0 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.06018 0.00008 0.01747 0.01766 0.01972 Eigenvalues --- 0.02085 0.02129 0.02133 0.02186 0.02223 Eigenvalues --- 0.02241 0.03310 0.04938 0.05078 0.06240 Eigenvalues --- 0.07587 0.07778 0.11284 0.11773 0.11955 Eigenvalues --- 0.12293 0.14074 0.15795 0.16000 0.16000 Eigenvalues --- 0.16266 0.19602 0.22000 0.22784 0.23013 Eigenvalues --- 0.24117 0.24669 0.33654 0.33758 0.33804 Eigenvalues --- 0.34270 0.36760 0.37010 0.37194 0.37230 Eigenvalues --- 0.37230 0.38846 0.41667 0.41947 0.44774 Eigenvalues --- 0.47669 0.48265 0.54697 0.69729 0.73896 Eigenvalues --- 2.12376 RFO step: Lambda=-6.02442326D-02 EMin=-6.01833541D-02 I= 1 Eig= -6.02D-02 Dot1= 1.15D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.15D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.12D-05. Quartic linear search produced a step of -0.02870. Iteration 1 RMS(Cart)= 0.08582884 RMS(Int)= 0.00954247 Iteration 2 RMS(Cart)= 0.01039534 RMS(Int)= 0.00351477 Iteration 3 RMS(Cart)= 0.00015419 RMS(Int)= 0.00351296 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00351296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66200 0.00036 -0.00002 -0.03214 -0.02734 2.63466 R2 2.63639 -0.00005 0.00004 -0.04821 -0.04815 2.58824 R3 2.78066 0.00022 0.00001 -0.00843 -0.00650 2.77416 R4 2.63639 -0.00006 0.00004 -0.04823 -0.04816 2.58823 R5 2.78068 0.00021 0.00001 -0.00734 -0.00544 2.77524 R6 2.64667 0.00042 -0.00003 0.04248 0.04243 2.68910 R7 2.05561 -0.00009 0.00000 -0.02490 -0.02490 2.03071 R8 2.64187 0.00012 0.00005 -0.00823 -0.00822 2.63365 R9 2.05778 0.00004 0.00000 0.00373 0.00373 2.06150 R10 2.64667 0.00043 -0.00003 0.04252 0.04247 2.68914 R11 2.05778 0.00004 0.00000 0.00372 0.00372 2.06149 R12 2.05561 -0.00009 0.00000 -0.02501 -0.02500 2.03060 R13 2.09229 0.00019 0.00001 0.02348 0.02349 2.11577 R14 3.51504 0.00050 0.00003 0.07011 0.06691 3.58195 R15 2.09191 0.00012 0.00001 0.01899 0.01900 2.11091 R16 2.09233 0.00019 0.00000 0.02340 0.02340 2.11574 R17 3.51456 0.00057 0.00004 0.07419 0.07099 3.58554 R18 2.09196 0.00012 0.00001 0.01892 0.01893 2.11089 R19 2.77661 -0.00079 -0.00010 -0.00778 -0.00788 2.76873 R20 2.77671 -0.00081 -0.00010 -0.00822 -0.00832 2.76838 A1 2.10151 0.00004 0.00000 0.01565 0.01501 2.11652 A2 1.97978 -0.00003 0.00000 -0.00225 -0.00056 1.97921 A3 2.20190 -0.00002 0.00000 -0.01344 -0.01464 2.18726 A4 2.10148 0.00005 0.00000 0.01675 0.01612 2.11760 A5 1.97981 -0.00003 0.00000 -0.00299 -0.00132 1.97849 A6 2.20190 -0.00002 0.00000 -0.01379 -0.01499 2.18691 A7 2.07807 -0.00004 0.00000 -0.00715 -0.00682 2.07125 A8 2.10231 0.00014 -0.00001 0.02749 0.02732 2.12963 A9 2.10280 -0.00010 0.00001 -0.02034 -0.02050 2.08230 A10 2.10363 -0.00001 0.00000 -0.00938 -0.00910 2.09452 A11 2.08821 -0.00006 0.00001 -0.00423 -0.00436 2.08385 A12 2.09135 0.00007 -0.00001 0.01360 0.01346 2.10481 A13 2.10362 -0.00001 0.00000 -0.00914 -0.00887 2.09476 A14 2.09136 0.00007 -0.00001 0.01346 0.01331 2.10467 A15 2.08821 -0.00006 0.00001 -0.00432 -0.00445 2.08376 A16 2.07806 -0.00004 0.00000 -0.00674 -0.00641 2.07165 A17 2.10232 0.00014 -0.00001 0.02706 0.02688 2.12920 A18 2.10280 -0.00010 0.00001 -0.02032 -0.02047 2.08234 A19 1.95911 -0.00022 0.00000 -0.07109 -0.06890 1.89020 A20 1.96647 0.00011 0.00001 0.03314 0.02667 1.99314 A21 1.96179 0.00001 -0.00001 -0.01750 -0.01715 1.94464 A22 1.88983 0.00001 0.00000 0.00838 0.01056 1.90040 A23 1.78526 0.00006 0.00000 0.01872 0.01686 1.80212 A24 1.89120 0.00002 0.00000 0.02968 0.03151 1.92271 A25 1.95910 -0.00023 0.00000 -0.07255 -0.07035 1.88875 A26 1.96659 0.00010 0.00001 0.03193 0.02544 1.99203 A27 1.96178 0.00001 -0.00001 -0.01899 -0.01869 1.94309 A28 1.88982 0.00002 0.00000 0.01086 0.01296 1.90278 A29 1.78518 0.00006 0.00000 0.01826 0.01623 1.80141 A30 1.89118 0.00003 0.00000 0.03215 0.03404 1.92521 A31 1.53214 -0.00015 -0.00002 -0.05990 -0.05053 1.48161 A32 1.50210 0.00028 0.00000 0.05503 0.07081 1.57291 A33 1.50214 0.00029 0.00000 0.05798 0.07372 1.57586 A34 1.74696 -0.00041 0.00001 -0.04810 -0.04802 1.69894 A35 3.24906 -0.00013 0.00001 0.00693 0.02279 3.27185 A36 3.24910 -0.00012 0.00001 0.00988 0.02570 3.27480 A37 3.15330 0.00059 -0.00003 0.19382 0.19116 3.34446 A38 3.15331 0.00059 -0.00003 0.19383 0.19078 3.34409 D1 0.00069 0.00004 0.00000 0.01389 0.01409 0.01478 D2 3.14043 0.00000 0.00000 -0.00442 -0.00418 3.13624 D3 3.14043 0.00000 0.00000 -0.00440 -0.00419 3.13624 D4 -0.00302 -0.00003 0.00000 -0.02270 -0.02246 -0.02548 D5 -0.00052 -0.00003 0.00000 -0.00981 -0.00981 -0.01034 D6 3.14101 -0.00002 0.00000 -0.00746 -0.00739 3.13362 D7 -3.14001 0.00001 0.00000 0.01095 0.01072 -3.12929 D8 0.00152 0.00002 0.00000 0.01330 0.01315 0.01467 D9 -2.13668 0.00010 -0.00001 0.03561 0.03644 -2.10025 D10 0.00233 0.00003 0.00000 0.01779 0.01785 0.02018 D11 2.14518 0.00015 0.00000 0.06888 0.06726 2.21244 D12 1.00293 0.00006 -0.00001 0.01612 0.01733 1.02026 D13 -3.14124 -0.00001 0.00000 -0.00170 -0.00126 3.14069 D14 -0.99839 0.00011 0.00000 0.04939 0.04815 -0.95024 D15 -0.00052 -0.00003 0.00000 -0.00982 -0.00982 -0.01034 D16 3.14101 -0.00002 0.00000 -0.00750 -0.00742 3.13359 D17 -3.14000 0.00001 0.00000 0.01097 0.01072 -3.12929 D18 0.00153 0.00002 0.00000 0.01329 0.01312 0.01465 D19 -2.13668 0.00009 -0.00001 0.03446 0.03526 -2.10142 D20 0.00240 0.00003 0.00000 0.01788 0.01787 0.02027 D21 2.14531 0.00015 0.00000 0.07019 0.06844 2.21375 D22 1.00293 0.00006 -0.00001 0.01494 0.01617 1.01910 D23 -3.14118 -0.00001 0.00000 -0.00164 -0.00122 3.14079 D24 -0.99827 0.00012 0.00000 0.05067 0.04936 -0.94891 D25 0.00020 0.00000 0.00000 0.00201 0.00196 0.00216 D26 -3.14147 0.00001 0.00000 0.00268 0.00266 -3.13881 D27 -3.14133 0.00000 0.00000 -0.00032 -0.00038 3.14148 D28 0.00018 0.00000 0.00000 0.00036 0.00032 0.00050 D29 -0.00005 0.00001 0.00000 0.00191 0.00192 0.00187 D30 -3.14156 0.00000 0.00000 0.00124 0.00123 -3.14033 D31 -3.14156 0.00000 0.00000 0.00123 0.00121 -3.14034 D32 0.00011 0.00000 0.00000 0.00057 0.00053 0.00064 D33 0.00020 0.00000 0.00000 0.00200 0.00196 0.00217 D34 -3.14133 0.00000 0.00000 -0.00035 -0.00039 3.14146 D35 -3.14147 0.00001 0.00000 0.00266 0.00264 -3.13883 D36 0.00018 0.00000 0.00000 0.00032 0.00028 0.00047 D37 -0.00078 -0.00001 0.00000 -0.00612 -0.00614 -0.00692 D38 -3.12941 0.00064 -0.00004 0.20835 0.20694 -2.92247 D39 2.17666 -0.00021 0.00001 -0.06842 -0.06878 2.10788 D40 -0.95197 0.00044 -0.00003 0.14606 0.14430 -0.80768 D41 -2.18267 -0.00012 0.00001 -0.02872 -0.02800 -2.21067 D42 0.97188 0.00053 -0.00003 0.18575 0.18508 1.15696 D43 -0.00086 -0.00001 0.00000 -0.00623 -0.00618 -0.00705 D44 -3.12951 0.00064 -0.00004 0.20819 0.20663 -2.92288 D45 2.17663 -0.00022 0.00001 -0.06942 -0.06975 2.10688 D46 -0.95201 0.00043 -0.00003 0.14500 0.14306 -0.80895 D47 -2.18282 -0.00012 0.00001 -0.02791 -0.02709 -2.20990 D48 0.97172 0.00053 -0.00003 0.18651 0.18573 1.15745 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.541927 0.001800 NO RMS Displacement 0.087136 0.001200 NO Predicted change in Energy=-1.169046D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.080120 -0.112209 0.024507 2 6 0 -3.686783 -0.111383 -0.024591 3 6 0 -2.975460 1.058934 -0.040900 4 6 0 -3.687260 2.290942 -0.019512 5 6 0 -5.080371 2.290428 0.019874 6 6 0 -5.791565 1.058040 0.041025 7 6 0 -5.662601 -1.459724 0.027739 8 6 0 -3.103461 -1.459155 -0.028080 9 1 0 -1.901373 1.072462 -0.071359 10 1 0 -3.132556 3.230162 -0.034818 11 1 0 -5.635627 3.229312 0.035345 12 1 0 -6.865604 1.070990 0.071502 13 1 0 -6.326848 -1.557749 -0.868202 14 1 0 -2.438588 -1.555100 0.867599 15 16 0 -4.384131 -2.858866 -0.000365 16 8 0 -5.442932 -3.824412 -0.305862 17 8 0 -3.328966 -3.828312 0.304475 18 1 0 -2.399278 -1.594915 -0.884503 19 1 0 -6.366005 -1.598040 0.884410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394202 0.000000 3 C 2.409450 1.369630 0.000000 4 C 2.777973 2.402331 1.423011 0.000000 5 C 2.402642 2.777186 2.439451 1.393668 0.000000 6 C 1.369639 2.408727 2.817297 2.439634 1.423033 7 C 1.468023 2.392618 3.683623 4.239305 3.795088 8 C 2.392532 1.468593 2.521373 3.795277 4.239086 9 H 3.393681 2.142747 1.074604 2.162586 3.405554 10 H 3.868847 3.387211 2.176913 1.090901 2.163349 11 H 3.387399 3.868053 3.434071 2.163257 1.090895 12 H 2.142457 3.392955 3.891786 3.405648 2.162579 13 H 2.107332 3.126276 4.331658 4.743430 4.141359 14 H 3.125769 2.106730 2.819003 4.139830 4.741914 15 S 2.833574 2.834704 4.163551 5.196780 5.196190 16 O 3.744492 4.117008 5.477745 6.368825 6.134233 17 O 4.117565 3.748583 4.912171 6.138291 6.370824 18 H 3.195565 2.144292 2.843690 4.184137 4.806460 19 H 2.144907 3.196039 4.405848 4.808007 4.185744 6 7 8 9 10 6 C 0.000000 7 C 2.521100 0.000000 8 C 3.683334 2.559749 0.000000 9 H 3.891842 4.535264 2.802851 0.000000 10 H 3.434268 5.329172 4.689412 2.484516 0.000000 11 H 2.176872 4.689120 5.328941 4.313704 2.504054 12 H 1.074549 2.802435 4.534895 4.966287 4.313812 13 H 2.820563 1.119618 3.332530 5.209396 5.815680 14 H 4.330610 3.332975 1.119599 2.841536 4.918810 15 S 4.162300 1.895488 1.897387 4.650212 6.216422 16 O 4.907159 2.398185 3.338372 6.047892 7.428211 17 O 5.478160 3.336562 2.402988 5.118286 7.069353 18 H 4.404814 3.391127 1.117034 2.832669 4.953891 19 H 2.845354 1.117047 3.390593 5.289425 5.883172 11 12 13 14 15 11 H 0.000000 12 H 2.484453 0.000000 13 H 4.920380 2.843162 0.000000 14 H 5.814147 5.208512 4.258120 0.000000 15 S 6.215580 4.648295 2.494033 2.497660 0.000000 16 O 7.064600 5.111884 2.497057 3.943712 1.465150 17 O 7.429884 6.046920 3.939280 2.505468 1.464966 18 H 5.881603 5.288579 3.927781 1.752995 2.513745 19 H 4.955572 2.834456 1.753513 3.927688 2.510047 16 17 18 19 16 O 0.000000 17 O 2.200313 0.000000 18 H 3.816977 2.695561 0.000000 19 H 2.688037 3.812354 4.343269 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834496 0.695298 -0.046277 2 6 0 -0.835805 -0.695834 0.046183 3 6 0 -2.006369 -1.405890 0.084749 4 6 0 -3.238130 -0.694666 0.041329 5 6 0 -3.237132 0.696543 -0.041417 6 6 0 -2.004498 1.406298 -0.084824 7 6 0 0.513222 1.276920 -0.067777 8 6 0 0.511763 -1.279241 0.067701 9 1 0 -2.020269 -2.478504 0.148640 10 1 0 -4.177543 -1.248293 0.073993 11 1 0 -4.175824 1.251379 -0.074078 12 1 0 -2.017075 2.478871 -0.148729 13 1 0 0.611578 1.968709 0.807036 14 1 0 0.607378 -1.971715 -0.806850 15 16 0 1.911920 -0.000549 -0.000016 16 8 0 2.877869 1.066910 0.272269 17 8 0 2.880962 -1.065037 -0.271948 18 1 0 0.647371 -1.956463 0.945622 19 1 0 0.651690 1.953259 -0.945949 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7585754 0.6289273 0.5183618 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 337.0700262092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000915 0.000013 0.000081 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.117061177801E-01 A.U. after 18 cycles NFock= 17 Conv=0.23D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009904606 -0.015512636 0.001259388 2 6 0.010053521 -0.016036252 -0.001262300 3 6 -0.001078839 0.029338426 -0.000493540 4 6 -0.000530572 -0.007055254 -0.000007418 5 6 0.000513678 -0.007047310 0.000005053 6 6 0.001002312 0.029361908 0.000502559 7 6 -0.010448525 -0.018976220 0.008152249 8 6 0.010333205 -0.018951962 -0.008050551 9 1 0.006748104 -0.000129269 -0.000226495 10 1 -0.000974458 -0.001934365 0.000053980 11 1 0.000964805 -0.001929470 -0.000053380 12 1 -0.006795948 -0.000103278 0.000226567 13 1 0.003541517 -0.006225032 0.004704500 14 1 -0.003694838 -0.006460237 -0.004714788 15 16 0.000182533 0.015380891 -0.000056891 16 8 -0.011899050 0.015165395 -0.014543827 17 8 0.012142640 0.015552448 0.014507109 18 1 -0.005147329 -0.002336022 0.005206433 19 1 0.004991853 -0.002101765 -0.005208646 ------------------------------------------------------------------- Cartesian Forces: Max 0.029361908 RMS 0.009714720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027804886 RMS 0.007656834 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 13 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.01748 0.01763 0.01971 0.02086 Eigenvalues --- 0.02127 0.02135 0.02191 0.02227 0.02242 Eigenvalues --- 0.03280 0.04923 0.05071 0.06180 0.07492 Eigenvalues --- 0.07956 0.09246 0.11318 0.11974 0.12097 Eigenvalues --- 0.13640 0.15646 0.16000 0.16000 0.16035 Eigenvalues --- 0.18445 0.21628 0.22000 0.22815 0.24139 Eigenvalues --- 0.24670 0.33654 0.33750 0.33804 0.34116 Eigenvalues --- 0.36480 0.36993 0.37194 0.37230 0.37230 Eigenvalues --- 0.38447 0.41012 0.41922 0.44677 0.46827 Eigenvalues --- 0.47691 0.54074 0.69278 0.73508 2.12376 Eigenvalues --- 2.75400 RFO step: Lambda=-2.73155211D-03 EMin= 6.29203038D-04 Quartic linear search produced a step of -0.36940. Iteration 1 RMS(Cart)= 0.07498130 RMS(Int)= 0.00781100 Iteration 2 RMS(Cart)= 0.00916633 RMS(Int)= 0.00168508 Iteration 3 RMS(Cart)= 0.00011924 RMS(Int)= 0.00168281 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00168281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63466 0.02329 0.01010 -0.01815 -0.00576 2.62890 R2 2.58824 0.02078 0.01778 -0.04757 -0.02977 2.55847 R3 2.77416 0.00680 0.00240 -0.00520 -0.00187 2.77229 R4 2.58823 0.02071 0.01779 -0.04758 -0.02977 2.55846 R5 2.77524 0.00660 0.00201 -0.00430 -0.00135 2.77388 R6 2.68910 -0.00819 -0.01567 0.04353 0.02785 2.71695 R7 2.03071 0.00675 0.00920 -0.02505 -0.01585 2.01486 R8 2.63365 -0.00237 0.00304 -0.00850 -0.00548 2.62817 R9 2.06150 -0.00216 -0.00138 0.00415 0.00277 2.06427 R10 2.68914 -0.00825 -0.01569 0.04358 0.02788 2.71702 R11 2.06149 -0.00215 -0.00137 0.00413 0.00276 2.06425 R12 2.03060 0.00680 0.00924 -0.02516 -0.01593 2.01468 R13 2.11577 -0.00532 -0.00868 0.02320 0.01452 2.13030 R14 3.58195 -0.01981 -0.02472 0.06324 0.03698 3.61894 R15 2.11091 -0.00688 -0.00702 0.01614 0.00913 2.12004 R16 2.11574 -0.00541 -0.00865 0.02294 0.01429 2.13003 R17 3.58554 -0.02058 -0.02622 0.06822 0.04046 3.62600 R18 2.11089 -0.00695 -0.00699 0.01590 0.00890 2.11979 R19 2.76873 0.00164 0.00291 -0.00192 0.00099 2.76972 R20 2.76838 0.00147 0.00307 -0.00250 0.00057 2.76896 A1 2.11652 -0.00588 -0.00555 0.01387 0.00795 2.12447 A2 1.97921 -0.00091 0.00021 0.00364 0.00492 1.98413 A3 2.18726 0.00678 0.00541 -0.01793 -0.01327 2.17399 A4 2.11760 -0.00609 -0.00595 0.01494 0.00861 2.12621 A5 1.97849 -0.00070 0.00049 0.00288 0.00445 1.98294 A6 2.18691 0.00677 0.00554 -0.01824 -0.01346 2.17345 A7 2.07125 -0.00020 0.00252 -0.00638 -0.00366 2.06759 A8 2.12963 -0.00012 -0.01009 0.02562 0.01543 2.14506 A9 2.08230 0.00032 0.00757 -0.01925 -0.01178 2.07053 A10 2.09452 0.00625 0.00336 -0.00843 -0.00490 2.08962 A11 2.08385 -0.00327 0.00161 -0.00297 -0.00145 2.08240 A12 2.10481 -0.00298 -0.00497 0.01140 0.00635 2.11116 A13 2.09476 0.00619 0.00328 -0.00819 -0.00476 2.09000 A14 2.10467 -0.00294 -0.00492 0.01126 0.00626 2.11093 A15 2.08376 -0.00325 0.00164 -0.00307 -0.00150 2.08226 A16 2.07165 -0.00027 0.00237 -0.00599 -0.00342 2.06823 A17 2.12920 -0.00005 -0.00993 0.02522 0.01520 2.14439 A18 2.08234 0.00032 0.00756 -0.01924 -0.01178 2.07055 A19 1.89020 0.00499 0.02545 -0.07063 -0.04382 1.84638 A20 1.99314 -0.00911 -0.00985 0.01477 0.00199 1.99512 A21 1.94464 0.00771 0.00633 -0.00423 0.00257 1.94722 A22 1.90040 -0.00155 -0.00390 0.00697 0.00323 1.90363 A23 1.80212 -0.00121 -0.00623 0.01844 0.01217 1.81429 A24 1.92271 -0.00011 -0.01164 0.03278 0.02218 1.94489 A25 1.88875 0.00510 0.02599 -0.07182 -0.04448 1.84427 A26 1.99203 -0.00889 -0.00940 0.01330 0.00098 1.99301 A27 1.94309 0.00783 0.00690 -0.00553 0.00186 1.94495 A28 1.90278 -0.00181 -0.00479 0.00893 0.00427 1.90706 A29 1.80141 -0.00111 -0.00600 0.01826 0.01225 1.81366 A30 1.92521 -0.00038 -0.01257 0.03491 0.02338 1.94859 A31 1.48161 0.01959 0.01866 -0.03521 -0.01292 1.46870 A32 1.57291 -0.02137 -0.02616 0.09572 0.07683 1.64974 A33 1.57586 -0.02198 -0.02723 0.09846 0.07849 1.65435 A34 1.69894 0.02780 0.01774 -0.04801 -0.02984 1.66910 A35 3.27185 0.00644 -0.00842 0.04772 0.04699 3.31884 A36 3.27480 0.00582 -0.00949 0.05045 0.04865 3.32345 A37 3.34446 0.00863 -0.07062 0.24197 0.17066 3.51512 A38 3.34409 0.00869 -0.07047 0.24117 0.16996 3.51406 D1 0.01478 0.00047 -0.00520 0.01744 0.01205 0.02683 D2 3.13624 -0.00015 0.00155 -0.00455 -0.00312 3.13313 D3 3.13624 -0.00015 0.00155 -0.00460 -0.00317 3.13308 D4 -0.02548 -0.00077 0.00830 -0.02659 -0.01833 -0.04381 D5 -0.01034 -0.00036 0.00363 -0.01201 -0.00824 -0.01858 D6 3.13362 -0.00033 0.00273 -0.00876 -0.00591 3.12771 D7 -3.12929 0.00045 -0.00396 0.01246 0.00842 -3.12086 D8 0.01467 0.00048 -0.00486 0.01570 0.01075 0.02542 D9 -2.10025 0.00490 -0.01346 0.05401 0.04014 -2.06011 D10 0.02018 0.00052 -0.00659 0.02121 0.01448 0.03466 D11 2.21244 -0.00053 -0.02485 0.07414 0.04876 2.26120 D12 1.02026 0.00407 -0.00640 0.03137 0.02472 1.04498 D13 3.14069 -0.00031 0.00046 -0.00143 -0.00094 3.13975 D14 -0.95024 -0.00135 -0.01779 0.05150 0.03334 -0.91690 D15 -0.01034 -0.00036 0.00363 -0.01200 -0.00823 -0.01857 D16 3.13359 -0.00033 0.00274 -0.00876 -0.00590 3.12769 D17 -3.12929 0.00045 -0.00396 0.01241 0.00838 -3.12091 D18 0.01465 0.00048 -0.00484 0.01565 0.01071 0.02535 D19 -2.10142 0.00500 -0.01303 0.05322 0.03976 -2.06166 D20 0.02027 0.00052 -0.00660 0.02116 0.01443 0.03470 D21 2.21375 -0.00062 -0.02528 0.07465 0.04884 2.26259 D22 1.01910 0.00417 -0.00598 0.03068 0.02443 1.04354 D23 3.14079 -0.00031 0.00045 -0.00138 -0.00091 3.13989 D24 -0.94891 -0.00144 -0.01823 0.05210 0.03351 -0.91540 D25 0.00216 0.00007 -0.00072 0.00231 0.00157 0.00374 D26 -3.13881 0.00008 -0.00098 0.00326 0.00225 -3.13656 D27 3.14148 0.00004 0.00014 -0.00077 -0.00061 3.14087 D28 0.00050 0.00005 -0.00012 0.00018 0.00006 0.00057 D29 0.00187 0.00010 -0.00071 0.00241 0.00167 0.00354 D30 -3.14033 0.00009 -0.00046 0.00148 0.00100 -3.13932 D31 -3.14034 0.00010 -0.00045 0.00145 0.00098 -3.13937 D32 0.00064 0.00009 -0.00019 0.00051 0.00031 0.00095 D33 0.00217 0.00007 -0.00073 0.00234 0.00160 0.00377 D34 3.14146 0.00004 0.00015 -0.00076 -0.00059 3.14087 D35 -3.13883 0.00008 -0.00098 0.00326 0.00226 -3.13657 D36 0.00047 0.00005 -0.00010 0.00016 0.00006 0.00053 D37 -0.00692 -0.00021 0.00227 -0.00729 -0.00495 -0.01187 D38 -2.92247 0.00981 -0.07644 0.26271 0.18412 -2.73836 D39 2.10788 -0.00104 0.02541 -0.08307 -0.05728 2.05060 D40 -0.80768 0.00898 -0.05330 0.18692 0.13179 -0.67589 D41 -2.21067 -0.00337 0.01034 -0.04028 -0.02893 -2.23960 D42 1.15696 0.00665 -0.06837 0.22971 0.16014 1.31710 D43 -0.00705 -0.00021 0.00228 -0.00727 -0.00492 -0.01197 D44 -2.92288 0.00984 -0.07633 0.26219 0.18370 -2.73917 D45 2.10688 -0.00096 0.02577 -0.08415 -0.05800 2.04887 D46 -0.80895 0.00909 -0.05285 0.18531 0.13062 -0.67833 D47 -2.20990 -0.00347 0.01001 -0.03912 -0.02809 -2.23800 D48 1.15745 0.00658 -0.06861 0.23035 0.16053 1.31798 Item Value Threshold Converged? Maximum Force 0.027805 0.000450 NO RMS Force 0.007657 0.000300 NO Maximum Displacement 0.463553 0.001800 NO RMS Displacement 0.076583 0.001200 NO Predicted change in Energy=-1.801120D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.077303 -0.110124 0.044733 2 6 0 -3.689027 -0.108739 -0.044697 3 6 0 -2.976765 1.042235 -0.075064 4 6 0 -3.689405 2.290322 -0.035832 5 6 0 -5.078305 2.289435 0.036175 6 6 0 -5.789859 1.040675 0.075210 7 6 0 -5.665903 -1.453875 0.053065 8 6 0 -3.099025 -1.452794 -0.053282 9 1 0 -1.912218 1.063273 -0.130900 10 1 0 -3.128763 3.227406 -0.064419 11 1 0 -5.639911 3.225925 0.064878 12 1 0 -6.854328 1.060731 0.131039 13 1 0 -6.316404 -1.509528 -0.865937 14 1 0 -2.447888 -1.505297 0.865282 15 16 0 -4.384661 -2.876207 -0.000202 16 8 0 -5.323891 -3.857272 -0.551163 17 8 0 -3.451611 -3.863297 0.549418 18 1 0 -2.377494 -1.578385 -0.902949 19 1 0 -6.386766 -1.583075 0.902929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391154 0.000000 3 C 2.398863 1.353876 0.000000 4 C 2.773967 2.399077 1.437747 0.000000 5 C 2.399574 2.772701 2.446294 1.390766 0.000000 6 C 1.353885 2.397712 2.817105 2.446600 1.437787 7 C 1.467033 2.393112 3.671300 4.234791 3.789185 8 C 2.392897 1.467876 2.498117 3.789429 4.234363 9 H 3.380159 2.130281 1.066218 2.161731 3.399338 10 H 3.866243 3.382921 2.190478 1.092366 2.165785 11 H 3.383217 3.864963 3.446801 2.165634 1.092355 12 H 2.129828 3.379005 3.883081 3.399482 2.161705 13 H 2.079188 3.088649 4.276700 4.693512 4.096195 14 H 3.087658 2.078188 2.766565 4.093909 4.691109 15 S 2.851839 2.853903 4.164368 5.213221 5.212132 16 O 3.802238 4.120775 5.453516 6.382007 6.179586 17 O 4.121152 3.808680 4.967867 6.185959 6.384799 18 H 3.216032 2.148621 2.812857 4.176109 4.810027 19 H 2.149600 3.217057 4.413257 4.812508 4.178476 6 7 8 9 10 6 C 0.000000 7 C 2.497726 0.000000 8 C 3.670761 2.569080 0.000000 9 H 3.883180 4.523277 2.783008 0.000000 10 H 3.447132 5.325906 4.680308 2.483521 0.000000 11 H 2.190412 4.679887 5.325456 4.314057 2.514475 12 H 1.066122 2.782387 4.522619 4.949048 4.314223 13 H 2.768853 1.127304 3.318908 5.153294 5.765591 14 H 4.274922 3.319332 1.127162 2.806577 4.870977 15 S 4.161999 1.915058 1.918797 4.652909 6.231814 16 O 4.959774 2.501676 3.313522 6.002324 7.432911 17 O 5.453551 3.309800 2.509599 5.206117 7.124542 18 H 4.411406 3.426821 1.121746 2.791218 4.935906 19 H 2.815224 1.121876 3.426449 5.300335 5.889914 11 12 13 14 15 11 H 0.000000 12 H 2.483395 0.000000 13 H 4.873251 2.808835 0.000000 14 H 5.763169 5.151731 4.238225 0.000000 15 S 6.230241 4.649297 2.519710 2.525776 0.000000 16 O 7.116955 5.195612 2.568280 3.976115 1.465674 17 O 7.435086 5.999965 3.968690 2.582130 1.465269 18 H 5.887397 5.298689 3.939686 1.771140 2.554998 19 H 4.938279 2.793589 1.771792 3.939826 2.548777 16 17 18 19 16 O 0.000000 17 O 2.171808 0.000000 18 H 3.741435 2.912717 0.000000 19 H 2.901044 3.733567 4.397213 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845765 0.690681 -0.077926 2 6 0 -0.848100 -0.691737 0.077722 3 6 0 -1.999563 -1.400938 0.142132 4 6 0 -3.247161 -0.690121 0.068957 5 6 0 -3.245322 0.693752 -0.069318 6 6 0 -1.996075 1.401763 -0.142356 7 6 0 0.498391 1.277280 -0.114427 8 6 0 0.495548 -1.281586 0.114421 9 1 0 -2.021331 -2.461588 0.248760 10 1 0 -4.184630 -1.248109 0.124336 11 1 0 -4.181427 1.253994 -0.124775 12 1 0 -2.015401 2.462365 -0.248971 13 1 0 0.554564 1.970901 0.772448 14 1 0 0.547530 -1.975897 -0.771990 15 16 0 1.919843 -0.000940 -0.000078 16 8 0 2.901598 0.962859 0.505342 17 8 0 2.906247 -0.959864 -0.504542 18 1 0 0.620707 -1.961791 0.997581 19 1 0 0.628022 1.956632 -0.997763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7695028 0.6191139 0.5190377 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 336.5218348801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005910 0.000020 0.000077 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.732334336720E-02 A.U. after 17 cycles NFock= 16 Conv=0.41D-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 -0.010673668 -0.026576229 0.002763235 2 6 0.010920693 -0.027365856 -0.002776573 3 6 -0.001231230 0.048286081 -0.000876304 4 6 -0.001252666 -0.011077556 0.000011711 5 6 0.001230099 -0.011062309 -0.000014197 6 6 0.001090460 0.048325426 0.000892694 7 6 -0.013221365 -0.031606344 0.009542103 8 6 0.012873071 -0.031445137 -0.009296882 9 1 0.011262308 -0.000009716 -0.000659422 10 1 -0.001473592 -0.003278865 0.000120705 11 1 0.001458863 -0.003270307 -0.000119285 12 1 -0.011343420 0.000028028 0.000661230 13 1 0.004616731 -0.010045832 0.007162524 14 1 -0.004792698 -0.010399517 -0.007156720 15 16 0.000217713 0.019516630 -0.000219792 16 8 -0.015150116 0.027523735 -0.026186433 17 8 0.015662451 0.027840462 0.026174839 18 1 -0.008000666 -0.002875638 0.007560484 19 1 0.007807031 -0.002507055 -0.007583916 ------------------------------------------------------------------- Cartesian Forces: Max 0.048325426 RMS 0.015548662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046569887 RMS 0.012317229 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -4.38D-03 DEPred=-1.80D-03 R= 2.43D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 1.4270D+00 1.5433D+00 Trust test= 2.43D+00 RLast= 5.14D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.83102 0.00889 0.01748 0.01762 0.01976 Eigenvalues --- 0.02086 0.02126 0.02136 0.02194 0.02229 Eigenvalues --- 0.02243 0.03266 0.04940 0.05056 0.06178 Eigenvalues --- 0.07511 0.08062 0.09298 0.11222 0.11911 Eigenvalues --- 0.12140 0.13699 0.15351 0.16000 0.16000 Eigenvalues --- 0.16063 0.17869 0.21451 0.22000 0.22848 Eigenvalues --- 0.24148 0.24662 0.33654 0.33749 0.33804 Eigenvalues --- 0.34236 0.36440 0.37019 0.37194 0.37230 Eigenvalues --- 0.37230 0.39034 0.41168 0.41913 0.44852 Eigenvalues --- 0.47556 0.47704 0.54515 0.69750 0.73762 Eigenvalues --- 2.12376 RFO step: Lambda=-8.49395982D-01 EMin=-8.31018452D-01 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12129985 RMS(Int)= 0.02516360 Iteration 2 RMS(Cart)= 0.03937511 RMS(Int)= 0.00244928 Iteration 3 RMS(Cart)= 0.00088209 RMS(Int)= 0.00231216 Iteration 4 RMS(Cart)= 0.00000153 RMS(Int)= 0.00231216 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00231216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62890 0.03350 0.00000 0.15333 0.14827 2.77717 R2 2.55847 0.03517 0.00000 0.27364 0.27379 2.83226 R3 2.77229 0.01074 0.00000 0.07435 0.07227 2.84456 R4 2.55846 0.03505 0.00000 0.27299 0.27316 2.83162 R5 2.77388 0.01046 0.00000 0.07125 0.06914 2.84303 R6 2.71695 -0.01321 0.00000 -0.12323 -0.12341 2.59354 R7 2.01486 0.01128 0.00000 0.09968 0.09968 2.11454 R8 2.62817 -0.00434 0.00000 -0.01960 -0.01995 2.60822 R9 2.06427 -0.00357 0.00000 -0.02336 -0.02336 2.04092 R10 2.71702 -0.01332 0.00000 -0.12382 -0.12402 2.59301 R11 2.06425 -0.00356 0.00000 -0.02325 -0.02325 2.04100 R12 2.01468 0.01136 0.00000 0.10033 0.10033 2.11501 R13 2.13030 -0.00801 0.00000 -0.05662 -0.05662 2.07367 R14 3.61894 -0.03378 0.00000 -0.30173 -0.29768 3.32125 R15 2.12004 -0.01047 0.00000 -0.07826 -0.07826 2.04178 R16 2.13003 -0.00812 0.00000 -0.05747 -0.05747 2.07255 R17 3.62600 -0.03490 0.00000 -0.30111 -0.29707 3.32893 R18 2.11979 -0.01055 0.00000 -0.07882 -0.07882 2.04097 R19 2.76972 0.00113 0.00000 0.02216 0.02216 2.79188 R20 2.76896 0.00104 0.00000 0.02239 0.02239 2.79135 A1 2.12447 -0.00947 0.00000 -0.06708 -0.06372 2.06075 A2 1.98413 -0.00100 0.00000 -0.00257 -0.01050 1.97363 A3 2.17399 0.01043 0.00000 0.06934 0.07388 2.24787 A4 2.12621 -0.00981 0.00000 -0.07032 -0.06693 2.05927 A5 1.98294 -0.00065 0.00000 -0.00040 -0.00836 1.97458 A6 2.17345 0.01043 0.00000 0.07042 0.07496 2.24841 A7 2.06759 -0.00007 0.00000 0.00893 0.00752 2.07511 A8 2.14506 -0.00020 0.00000 -0.02299 -0.02228 2.12278 A9 2.07053 0.00027 0.00000 0.01406 0.01477 2.08529 A10 2.08962 0.00981 0.00000 0.06073 0.05880 2.14842 A11 2.08240 -0.00533 0.00000 -0.02748 -0.02652 2.05589 A12 2.11116 -0.00447 0.00000 -0.03325 -0.03228 2.07888 A13 2.09000 0.00972 0.00000 0.05991 0.05796 2.14797 A14 2.11093 -0.00441 0.00000 -0.03272 -0.03175 2.07918 A15 2.08226 -0.00530 0.00000 -0.02719 -0.02622 2.05604 A16 2.06823 -0.00019 0.00000 0.00775 0.00630 2.07453 A17 2.14439 -0.00010 0.00000 -0.02184 -0.02112 2.12328 A18 2.07055 0.00028 0.00000 0.01409 0.01482 2.08537 A19 1.84638 0.00792 0.00000 0.06067 0.05713 1.90351 A20 1.99512 -0.01495 0.00000 -0.11205 -0.11006 1.88506 A21 1.94722 0.01177 0.00000 0.08975 0.08787 2.03508 A22 1.90363 -0.00250 0.00000 -0.02143 -0.02115 1.88248 A23 1.81429 -0.00174 0.00000 -0.01432 -0.01736 1.79693 A24 1.94489 0.00076 0.00000 0.00652 0.00893 1.95382 A25 1.84427 0.00808 0.00000 0.06317 0.05939 1.90366 A26 1.99301 -0.01464 0.00000 -0.11190 -0.10992 1.88309 A27 1.94495 0.01196 0.00000 0.09286 0.09082 2.03576 A28 1.90706 -0.00285 0.00000 -0.02431 -0.02388 1.88317 A29 1.81366 -0.00158 0.00000 -0.01290 -0.01627 1.79739 A30 1.94859 0.00034 0.00000 0.00292 0.00541 1.95400 A31 1.46870 0.03120 0.00000 0.22645 0.23830 1.70700 A32 1.64974 -0.03261 0.00000 -0.24278 -0.24311 1.40663 A33 1.65435 -0.03337 0.00000 -0.24559 -0.24580 1.40855 A34 1.66910 0.04657 0.00000 0.37033 0.37075 2.03984 A35 3.31884 0.01396 0.00000 0.12754 0.12763 3.44647 A36 3.32345 0.01320 0.00000 0.12474 0.12494 3.44839 A37 3.51512 0.01233 0.00000 0.11275 0.11523 3.63035 A38 3.51406 0.01245 0.00000 0.11306 0.11583 3.62989 D1 0.02683 0.00041 0.00000 0.00259 0.00179 0.02862 D2 3.13313 -0.00046 0.00000 -0.00480 -0.00505 3.12808 D3 3.13308 -0.00046 0.00000 -0.00498 -0.00520 3.12788 D4 -0.04381 -0.00133 0.00000 -0.01237 -0.01204 -0.05585 D5 -0.01858 -0.00040 0.00000 -0.00287 -0.00245 -0.02103 D6 3.12771 -0.00044 0.00000 -0.00344 -0.00336 3.12435 D7 -3.12086 0.00086 0.00000 0.00747 0.00821 -3.11265 D8 0.02542 0.00082 0.00000 0.00689 0.00730 0.03273 D9 -2.06011 0.00726 0.00000 0.05905 0.06100 -1.99911 D10 0.03466 0.00079 0.00000 0.00810 0.00769 0.04236 D11 2.26120 -0.00053 0.00000 0.00076 -0.00170 2.25950 D12 1.04498 0.00589 0.00000 0.04798 0.04958 1.09456 D13 3.13975 -0.00058 0.00000 -0.00297 -0.00373 3.13602 D14 -0.91690 -0.00190 0.00000 -0.01032 -0.01312 -0.93001 D15 -0.01857 -0.00040 0.00000 -0.00280 -0.00239 -0.02096 D16 3.12769 -0.00044 0.00000 -0.00336 -0.00328 3.12442 D17 -3.12091 0.00086 0.00000 0.00733 0.00809 -3.11282 D18 0.02535 0.00082 0.00000 0.00678 0.00721 0.03256 D19 -2.06166 0.00740 0.00000 0.06061 0.06278 -1.99888 D20 0.03470 0.00080 0.00000 0.00805 0.00771 0.04240 D21 2.26259 -0.00065 0.00000 -0.00139 -0.00399 2.25861 D22 1.04354 0.00602 0.00000 0.04963 0.05142 1.09496 D23 3.13989 -0.00058 0.00000 -0.00293 -0.00365 3.13624 D24 -0.91540 -0.00203 0.00000 -0.01236 -0.01535 -0.93074 D25 0.00374 0.00012 0.00000 0.00080 0.00080 0.00454 D26 -3.13656 0.00009 0.00000 0.00047 0.00032 -3.13624 D27 3.14087 0.00016 0.00000 0.00123 0.00156 -3.14076 D28 0.00057 0.00013 0.00000 0.00090 0.00108 0.00165 D29 0.00354 0.00011 0.00000 0.00057 0.00036 0.00390 D30 -3.13932 0.00014 0.00000 0.00093 0.00086 -3.13846 D31 -3.13937 0.00014 0.00000 0.00091 0.00085 -3.13851 D32 0.00095 0.00017 0.00000 0.00127 0.00136 0.00231 D33 0.00377 0.00012 0.00000 0.00083 0.00082 0.00459 D34 3.14087 0.00016 0.00000 0.00128 0.00161 -3.14071 D35 -3.13657 0.00009 0.00000 0.00048 0.00032 -3.13625 D36 0.00053 0.00013 0.00000 0.00093 0.00111 0.00164 D37 -0.01187 -0.00034 0.00000 -0.00301 -0.00306 -0.01493 D38 -2.73836 0.01526 0.00000 0.14283 0.14161 -2.59675 D39 2.05060 -0.00153 0.00000 -0.01212 -0.01050 2.04011 D40 -0.67589 0.01407 0.00000 0.13372 0.13418 -0.54171 D41 -2.23960 -0.00467 0.00000 -0.03837 -0.03880 -2.27839 D42 1.31710 0.01093 0.00000 0.10747 0.10587 1.42297 D43 -0.01197 -0.00035 0.00000 -0.00291 -0.00302 -0.01499 D44 -2.73917 0.01530 0.00000 0.14264 0.14156 -2.59761 D45 2.04887 -0.00140 0.00000 -0.01092 -0.00933 2.03954 D46 -0.67833 0.01424 0.00000 0.13464 0.13525 -0.54308 D47 -2.23800 -0.00482 0.00000 -0.03938 -0.03993 -2.27792 D48 1.31798 0.01082 0.00000 0.10617 0.10466 1.42264 Item Value Threshold Converged? Maximum Force 0.046570 0.000450 NO RMS Force 0.012317 0.000300 NO Maximum Displacement 0.669449 0.001800 NO RMS Displacement 0.149217 0.001200 NO Predicted change in Energy=-5.381039D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.115289 -0.193629 0.057672 2 6 0 -3.650202 -0.193665 -0.057604 3 6 0 -2.947664 1.129365 -0.093846 4 6 0 -3.695615 2.278996 -0.043718 5 6 0 -5.073017 2.278728 0.044296 6 6 0 -5.819858 1.128701 0.094176 7 6 0 -5.706666 -1.577853 0.065236 8 6 0 -3.057937 -1.576623 -0.065645 9 1 0 -1.833152 1.200171 -0.164101 10 1 0 -3.171368 3.222676 -0.076077 11 1 0 -5.597927 3.222083 0.076791 12 1 0 -6.934684 1.198491 0.164415 13 1 0 -6.316138 -1.712145 -0.837353 14 1 0 -2.448808 -1.710854 0.836464 15 16 0 -4.384468 -2.733885 -0.000316 16 8 0 -5.415712 -3.505221 -0.724393 17 8 0 -3.355750 -3.509040 0.722699 18 1 0 -2.364450 -1.801827 -0.862412 19 1 0 -6.400821 -1.803061 0.861998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469615 0.000000 3 C 2.543987 1.498426 0.000000 4 C 2.853004 2.473117 1.372441 0.000000 5 C 2.472755 2.854384 2.420174 1.380211 0.000000 6 C 1.498769 2.545407 2.878341 2.419629 1.372160 7 C 1.505277 2.481956 3.868646 4.351032 3.908345 8 C 2.482051 1.504465 2.708380 3.908057 4.351593 9 H 3.572715 2.292552 1.118967 2.155718 3.421029 10 H 3.932920 3.449784 2.105305 1.080006 2.126451 11 H 3.449695 3.934340 3.381195 2.126671 1.080049 12 H 2.293380 3.574243 3.995974 3.420875 2.155724 13 H 2.132838 3.165597 4.469183 4.840063 4.271969 14 H 3.165219 2.131799 3.030046 4.271785 4.840534 15 S 2.643929 2.644834 4.122845 5.060176 5.059879 16 O 3.415922 3.811566 5.288501 6.072827 5.844860 17 O 3.811848 3.418667 4.727375 5.848441 6.075154 18 H 3.316621 2.210670 3.085891 4.369826 4.980902 19 H 2.211290 3.316885 4.630016 4.980126 4.369520 6 7 8 9 10 6 C 0.000000 7 C 2.709074 0.000000 8 C 3.869435 2.651961 0.000000 9 H 3.995703 4.772224 3.036507 0.000000 10 H 3.380564 5.430725 4.800650 2.426746 0.000000 11 H 2.105185 4.801181 5.431336 4.280150 2.431369 12 H 1.119215 3.037425 4.773191 5.112099 4.279919 13 H 3.030585 1.097341 3.351085 5.388137 5.900981 14 H 4.469680 3.350540 1.096749 3.139145 5.068979 15 S 4.121753 1.757531 1.761593 4.691784 6.079307 16 O 4.722989 2.103073 3.116496 5.940487 7.121937 17 O 5.289188 3.112643 2.108179 5.028060 6.781448 18 H 4.630648 3.475788 1.080036 3.127605 5.149278 19 H 3.085822 1.080463 3.476589 5.562004 6.047097 11 12 13 14 15 11 H 0.000000 12 H 2.426834 0.000000 13 H 5.069329 3.139736 0.000000 14 H 5.901518 5.388787 4.214013 0.000000 15 S 6.078814 4.689811 2.340071 2.343837 0.000000 16 O 6.777295 5.022168 2.009639 3.802440 1.477400 17 O 7.124084 5.939807 3.798222 2.017166 1.477118 18 H 6.047905 5.562673 3.952785 1.703401 2.385878 19 H 5.149103 3.127451 1.703887 3.953171 2.382373 16 17 18 19 16 O 0.000000 17 O 2.517446 0.000000 18 H 3.497257 2.531764 0.000000 19 H 2.526742 3.493169 4.389292 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697087 0.725158 -0.112060 2 6 0 -0.697360 -0.727282 0.111962 3 6 0 -2.020540 -1.424872 0.200535 4 6 0 -3.170012 -0.682467 0.094984 5 6 0 -3.169452 0.684561 -0.095323 6 6 0 -2.019267 1.425355 -0.200778 7 6 0 0.687265 1.314015 -0.163766 8 6 0 0.685469 -1.317621 0.163931 9 1 0 -2.091583 -2.531046 0.353570 10 1 0 -4.113804 -1.202634 0.166375 11 1 0 -4.112696 1.205811 -0.166708 12 1 0 -2.088821 2.531875 -0.353806 13 1 0 0.821798 1.988956 0.690934 14 1 0 0.819460 -1.992245 -0.690345 15 16 0 1.843015 0.000102 -0.000085 16 8 0 2.614663 1.082212 0.645136 17 8 0 2.617858 -1.079761 -0.644592 18 1 0 0.910615 -1.949922 1.010089 19 1 0 0.912532 1.946880 -1.010015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5045553 0.6704762 0.5504225 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 338.5493411986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008673 -0.000032 -0.000141 Ang= 0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.298540971006E-01 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 1.0009 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 0.030591131 0.049722813 -0.001462308 2 6 -0.031033186 0.050132493 0.001473429 3 6 -0.013313195 -0.069429249 -0.000332378 4 6 0.028594501 -0.000846710 -0.001824726 5 6 -0.028424220 -0.000697251 0.001811253 6 6 0.013336926 -0.069813262 0.000325452 7 6 0.012833045 0.073196770 0.033776997 8 6 -0.013850462 0.071317015 -0.033191996 9 1 -0.017949124 -0.008332833 0.001047472 10 1 0.002997961 0.008369722 -0.000101632 11 1 -0.002969017 0.008359370 0.000101719 12 1 0.018086147 -0.008372626 -0.001056687 13 1 -0.012016060 0.002230927 -0.009479769 14 1 0.011851389 0.001881222 0.009545733 15 16 0.001180035 -0.030048689 -0.000133789 16 8 0.045925538 -0.043807679 -0.017240731 17 8 -0.045781975 -0.042611096 0.016826737 18 1 0.009484759 0.004310686 -0.009714418 19 1 -0.009544193 0.004438378 0.009629644 ------------------------------------------------------------------- Cartesian Forces: Max 0.073196770 RMS 0.027424247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092037235 RMS 0.023212257 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 15 14 DE= 2.25D-02 DEPred=-5.38D-01 R=-4.19D-02 Trust test=-4.19D-02 RLast= 9.99D-01 DXMaxT set to 7.14D-01 ITU= -1 1 0 0 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57358. Iteration 1 RMS(Cart)= 0.08475398 RMS(Int)= 0.00336432 Iteration 2 RMS(Cart)= 0.00428563 RMS(Int)= 0.00057428 Iteration 3 RMS(Cart)= 0.00001520 RMS(Int)= 0.00057417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77717 -0.06174 -0.08505 0.00000 -0.08376 2.69341 R2 2.83226 -0.07403 -0.15704 0.00000 -0.15708 2.67518 R3 2.84456 -0.02159 -0.04145 0.00000 -0.04092 2.80364 R4 2.83162 -0.07374 -0.15668 0.00000 -0.15672 2.67489 R5 2.84303 -0.02116 -0.03966 0.00000 -0.03912 2.80391 R6 2.59354 0.00275 0.07079 0.00000 0.07083 2.66436 R7 2.11454 -0.01847 -0.05718 0.00000 -0.05718 2.05737 R8 2.60822 0.02525 0.01144 0.00000 0.01152 2.61974 R9 2.04092 0.00877 0.01340 0.00000 0.01340 2.05431 R10 2.59301 0.00309 0.07113 0.00000 0.07118 2.66418 R11 2.04100 0.00875 0.01334 0.00000 0.01334 2.05434 R12 2.11501 -0.01860 -0.05755 0.00000 -0.05755 2.05746 R13 2.07367 0.01420 0.03248 0.00000 0.03248 2.10615 R14 3.32125 0.05146 0.17075 0.00000 0.16979 3.49104 R15 2.04178 0.01231 0.04489 0.00000 0.04489 2.08667 R16 2.07255 0.01420 0.03297 0.00000 0.03297 2.10552 R17 3.32893 0.04913 0.17040 0.00000 0.16944 3.49837 R18 2.04097 0.01236 0.04521 0.00000 0.04521 2.08618 R19 2.79188 -0.00074 -0.01271 0.00000 -0.01271 2.77917 R20 2.79135 -0.00129 -0.01284 0.00000 -0.01284 2.77850 A1 2.06075 0.01599 0.03655 0.00000 0.03574 2.09648 A2 1.97363 0.00962 0.00602 0.00000 0.00797 1.98160 A3 2.24787 -0.02571 -0.04238 0.00000 -0.04350 2.20437 A4 2.05927 0.01614 0.03839 0.00000 0.03757 2.09684 A5 1.97458 0.00957 0.00480 0.00000 0.00675 1.98133 A6 2.24841 -0.02582 -0.04299 0.00000 -0.04412 2.20429 A7 2.07511 0.00212 -0.00431 0.00000 -0.00397 2.07114 A8 2.12278 -0.00865 0.01278 0.00000 0.01261 2.13539 A9 2.08529 0.00653 -0.00847 0.00000 -0.00864 2.07665 A10 2.14842 -0.01827 -0.03373 0.00000 -0.03326 2.11516 A11 2.05589 0.01062 0.01521 0.00000 0.01498 2.07086 A12 2.07888 0.00766 0.01852 0.00000 0.01828 2.09716 A13 2.14797 -0.01819 -0.03325 0.00000 -0.03278 2.11519 A14 2.07918 0.00759 0.01821 0.00000 0.01797 2.09715 A15 2.05604 0.01060 0.01504 0.00000 0.01480 2.07084 A16 2.07453 0.00217 -0.00361 0.00000 -0.00326 2.07127 A17 2.12328 -0.00873 0.01211 0.00000 0.01194 2.13521 A18 2.08537 0.00656 -0.00850 0.00000 -0.00868 2.07670 A19 1.90351 -0.01288 -0.03277 0.00000 -0.03194 1.87157 A20 1.88506 0.01385 0.06313 0.00000 0.06268 1.94774 A21 2.03508 -0.00283 -0.05040 0.00000 -0.04998 1.98510 A22 1.88248 0.00313 0.01213 0.00000 0.01208 1.89456 A23 1.79693 0.00078 0.00996 0.00000 0.01069 1.80762 A24 1.95382 -0.00304 -0.00512 0.00000 -0.00569 1.94814 A25 1.90366 -0.01282 -0.03407 0.00000 -0.03318 1.87048 A26 1.88309 0.01427 0.06305 0.00000 0.06260 1.94568 A27 2.03576 -0.00281 -0.05209 0.00000 -0.05164 1.98412 A28 1.88317 0.00278 0.01370 0.00000 0.01362 1.89680 A29 1.79739 0.00088 0.00933 0.00000 0.01014 1.80753 A30 1.95400 -0.00334 -0.00310 0.00000 -0.00368 1.95032 A31 1.70700 -0.04751 -0.13669 0.00000 -0.13967 1.56733 A32 1.40663 0.08717 0.13945 0.00000 0.13974 1.54637 A33 1.40855 0.08589 0.14099 0.00000 0.14126 1.54980 A34 2.03984 -0.09204 -0.21265 0.00000 -0.21277 1.82707 A35 3.44647 -0.00487 -0.07321 0.00000 -0.07303 3.37344 A36 3.44839 -0.00615 -0.07166 0.00000 -0.07151 3.37688 A37 3.63035 0.02510 -0.06609 0.00000 -0.06685 3.56350 A38 3.62989 0.02563 -0.06644 0.00000 -0.06728 3.56261 D1 0.02862 0.00186 -0.00103 0.00000 -0.00084 0.02778 D2 3.12808 -0.00123 0.00290 0.00000 0.00296 3.13103 D3 3.12788 -0.00118 0.00298 0.00000 0.00303 3.13091 D4 -0.05585 -0.00427 0.00690 0.00000 0.00683 -0.04902 D5 -0.02103 -0.00109 0.00141 0.00000 0.00131 -0.01972 D6 3.12435 -0.00105 0.00193 0.00000 0.00191 3.12626 D7 -3.11265 0.00126 -0.00471 0.00000 -0.00491 -3.11756 D8 0.03273 0.00129 -0.00419 0.00000 -0.00430 0.02842 D9 -1.99911 -0.00111 -0.03499 0.00000 -0.03549 -2.03460 D10 0.04236 0.00330 -0.00441 0.00000 -0.00432 0.03804 D11 2.25950 0.00902 0.00097 0.00000 0.00158 2.26109 D12 1.09456 -0.00315 -0.02844 0.00000 -0.02884 1.06571 D13 3.13602 0.00126 0.00214 0.00000 0.00232 3.13835 D14 -0.93001 0.00698 0.00752 0.00000 0.00823 -0.92179 D15 -0.02096 -0.00111 0.00137 0.00000 0.00127 -0.01969 D16 3.12442 -0.00107 0.00188 0.00000 0.00187 3.12628 D17 -3.11282 0.00130 -0.00464 0.00000 -0.00484 -3.11766 D18 0.03256 0.00134 -0.00413 0.00000 -0.00425 0.02831 D19 -1.99888 -0.00090 -0.03601 0.00000 -0.03657 -2.03545 D20 0.04240 0.00338 -0.00442 0.00000 -0.00435 0.03806 D21 2.25861 0.00906 0.00229 0.00000 0.00293 2.26154 D22 1.09496 -0.00300 -0.02950 0.00000 -0.02995 1.06501 D23 3.13624 0.00128 0.00209 0.00000 0.00227 3.13851 D24 -0.93074 0.00696 0.00880 0.00000 0.00955 -0.92119 D25 0.00454 0.00016 -0.00046 0.00000 -0.00046 0.00408 D26 -3.13624 0.00016 -0.00018 0.00000 -0.00014 -3.13639 D27 -3.14076 0.00009 -0.00090 0.00000 -0.00098 3.14144 D28 0.00165 0.00009 -0.00062 0.00000 -0.00067 0.00098 D29 0.00390 0.00020 -0.00020 0.00000 -0.00015 0.00375 D30 -3.13846 0.00019 -0.00050 0.00000 -0.00048 -3.13894 D31 -3.13851 0.00020 -0.00049 0.00000 -0.00047 -3.13899 D32 0.00231 0.00019 -0.00078 0.00000 -0.00080 0.00151 D33 0.00459 0.00014 -0.00047 0.00000 -0.00047 0.00412 D34 -3.14071 0.00007 -0.00092 0.00000 -0.00101 3.14147 D35 -3.13625 0.00016 -0.00019 0.00000 -0.00015 -3.13639 D36 0.00164 0.00009 -0.00064 0.00000 -0.00069 0.00096 D37 -0.01493 -0.00085 0.00176 0.00000 0.00177 -0.01316 D38 -2.59675 0.02411 -0.08123 0.00000 -0.08094 -2.67769 D39 2.04011 -0.00696 0.00602 0.00000 0.00562 2.04573 D40 -0.54171 0.01800 -0.07696 0.00000 -0.07709 -0.61881 D41 -2.27839 -0.00581 0.02225 0.00000 0.02237 -2.25602 D42 1.42297 0.01915 -0.06073 0.00000 -0.06034 1.36263 D43 -0.01499 -0.00095 0.00173 0.00000 0.00177 -0.01322 D44 -2.59761 0.02439 -0.08120 0.00000 -0.08095 -2.67856 D45 2.03954 -0.00695 0.00535 0.00000 0.00496 2.04451 D46 -0.54308 0.01840 -0.07758 0.00000 -0.07775 -0.62083 D47 -2.27792 -0.00604 0.02290 0.00000 0.02305 -2.25487 D48 1.42264 0.01931 -0.06003 0.00000 -0.05966 1.36298 Item Value Threshold Converged? Maximum Force 0.092037 0.000450 NO RMS Force 0.023212 0.000300 NO Maximum Displacement 0.391203 0.001800 NO RMS Displacement 0.085622 0.001200 NO Predicted change in Energy=-2.759474D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.093885 -0.145613 0.050201 2 6 0 -3.672133 -0.144821 -0.050145 3 6 0 -2.962628 1.079569 -0.083124 4 6 0 -3.692020 2.285361 -0.039212 5 6 0 -5.076082 2.284731 0.039662 6 6 0 -5.804376 1.078379 0.083350 7 6 0 -5.686502 -1.505715 0.058470 8 6 0 -3.078341 -1.504561 -0.058769 9 1 0 -1.876509 1.121979 -0.145078 10 1 0 -3.147137 3.225553 -0.069513 11 1 0 -5.621810 3.224442 0.070092 12 1 0 -6.890586 1.119786 0.145291 13 1 0 -6.320687 -1.595112 -0.853664 14 1 0 -2.443866 -1.592202 0.852925 15 16 0 -4.384596 -2.815068 -0.000249 16 8 0 -5.365000 -3.710877 -0.632083 17 8 0 -3.408684 -3.716056 0.630357 18 1 0 -2.367181 -1.672611 -0.886258 19 1 0 -6.397505 -1.675760 0.886029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425289 0.000000 3 C 2.461931 1.415492 0.000000 4 C 2.807642 2.430288 1.409920 0.000000 5 C 2.430432 2.807465 2.436017 1.386307 0.000000 6 C 1.415645 2.461809 2.846621 2.435955 1.409825 7 C 1.483624 2.433415 3.758089 4.284828 3.839329 8 C 2.433317 1.483764 2.586835 3.839335 4.284786 9 H 3.463587 2.199559 1.088711 2.158876 3.409309 10 H 3.894730 3.411073 2.153944 1.087096 2.148928 11 H 3.411212 3.894565 3.419825 2.148932 1.087107 12 H 2.199638 3.463504 3.934799 3.409315 2.158861 13 H 2.103108 3.124712 4.361675 4.757236 4.171362 14 H 3.124034 2.102162 2.878135 4.170046 4.756108 15 S 2.762540 2.764111 4.146934 5.147383 5.146620 16 O 3.640072 3.990138 5.387126 6.253417 6.040036 17 O 3.990557 3.645024 4.868885 6.045296 6.256083 18 H 3.262453 2.176265 2.928153 4.258900 4.884264 19 H 2.177013 3.263104 4.508822 4.885305 4.260046 6 7 8 9 10 6 C 0.000000 7 C 2.586900 0.000000 8 C 3.758064 2.610794 0.000000 9 H 3.934746 4.632737 2.889734 0.000000 10 H 3.419744 5.371187 4.730627 2.458705 0.000000 11 H 2.153856 4.730613 5.371155 4.300457 2.478608 12 H 1.088761 2.889742 4.632714 5.022478 4.300442 13 H 2.879605 1.114527 3.339590 5.256938 5.824528 14 H 4.360880 3.339659 1.114193 2.946978 4.955426 15 S 4.145081 1.847380 1.851257 4.670312 6.166458 16 O 4.862290 2.333017 3.228827 5.980238 7.304072 17 O 5.387500 3.225076 2.339814 5.133755 6.981702 18 H 4.508037 3.455179 1.103961 2.932548 5.026671 19 H 2.929399 1.104217 3.455257 5.415712 5.958257 11 12 13 14 15 11 H 0.000000 12 H 2.458663 0.000000 13 H 4.956799 2.948452 0.000000 14 H 5.823419 5.256323 4.235822 0.000000 15 S 6.165333 4.667359 2.442347 2.447394 0.000000 16 O 6.975504 5.125136 2.332143 3.902187 1.470674 17 O 7.306321 5.978653 3.896213 2.343324 1.470321 18 H 5.957210 5.415050 3.954400 1.742730 2.481972 19 H 5.027866 2.933752 1.743254 3.954660 2.476957 16 17 18 19 16 O 0.000000 17 O 2.328294 0.000000 18 H 3.634014 2.749640 0.000000 19 H 2.740881 3.627840 4.402786 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782868 0.705845 -0.092736 2 6 0 -0.784347 -0.707347 0.092564 3 6 0 -2.009082 -1.412998 0.168045 4 6 0 -3.214520 -0.686948 0.080611 5 6 0 -3.213219 0.689907 -0.080998 6 6 0 -2.006514 1.413682 -0.168293 7 6 0 0.577524 1.296230 -0.136560 8 6 0 0.575103 -1.300229 0.136644 9 1 0 -2.052018 -2.493437 0.294927 10 1 0 -4.154976 -1.228574 0.143543 11 1 0 -4.152665 1.233299 -0.143993 12 1 0 -2.047394 2.494253 -0.295162 13 1 0 0.667316 1.983851 0.735957 14 1 0 0.662349 -1.988201 -0.735428 15 16 0 1.886244 -0.000471 -0.000071 16 8 0 2.782591 1.015565 0.571868 17 8 0 2.786696 -1.012837 -0.571164 18 1 0 0.742880 -1.960647 1.005222 19 1 0 0.747842 1.956320 -1.005219 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6430970 0.6404285 0.5320530 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 337.0913530306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003629 -0.000011 -0.000059 Ang= 0.42 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.005067 0.000021 0.000081 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.187680930499E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9995 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 0.003914657 0.014369453 0.001012169 2 6 -0.004016428 0.014039188 -0.001016441 3 6 -0.015593827 -0.011187856 -0.000189278 4 6 0.012117633 -0.008580222 -0.000736336 5 6 -0.012073664 -0.008538611 0.000730421 6 6 0.015562957 -0.011360426 0.000195244 7 6 0.003707888 0.006992225 0.015894955 8 6 -0.004267041 0.006198783 -0.015532913 9 1 -0.002125049 -0.003651325 0.000045265 10 1 0.000484610 0.001529891 0.000032300 11 1 -0.000482033 0.001529913 -0.000031396 12 1 0.002148635 -0.003648219 -0.000048616 13 1 -0.000762974 -0.005854056 0.001069120 14 1 0.000599511 -0.006163545 -0.001045585 15 16 0.000586665 0.000765421 -0.000188915 16 8 0.018727406 0.005534097 -0.014407548 17 8 -0.018377809 0.006309772 0.014255017 18 1 -0.001384793 0.000737035 0.000689449 19 1 0.001233656 0.000978480 -0.000726911 ------------------------------------------------------------------- Cartesian Forces: Max 0.018727406 RMS 0.007861893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024754432 RMS 0.006807438 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 16 ITU= 0 -1 1 0 0 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01136 0.01749 0.01767 0.01979 0.02086 Eigenvalues --- 0.02128 0.02135 0.02192 0.02228 0.02240 Eigenvalues --- 0.03336 0.05020 0.05105 0.06314 0.07579 Eigenvalues --- 0.08056 0.08854 0.10949 0.11612 0.11897 Eigenvalues --- 0.13674 0.15076 0.15889 0.16000 0.16000 Eigenvalues --- 0.17724 0.20953 0.22000 0.22791 0.24116 Eigenvalues --- 0.24646 0.28540 0.33654 0.33753 0.33804 Eigenvalues --- 0.34343 0.36489 0.37079 0.37194 0.37230 Eigenvalues --- 0.37230 0.39476 0.42008 0.42326 0.44916 Eigenvalues --- 0.47663 0.51068 0.64113 0.70156 0.74157 Eigenvalues --- 2.12376 RFO step: Lambda=-4.07827713D-02 EMin= 1.13562539D-02 Quartic linear search produced a step of -0.00694. Iteration 1 RMS(Cart)= 0.09681846 RMS(Int)= 0.02377062 Iteration 2 RMS(Cart)= 0.03635417 RMS(Int)= 0.00902226 Iteration 3 RMS(Cart)= 0.00220742 RMS(Int)= 0.00884544 Iteration 4 RMS(Cart)= 0.00006036 RMS(Int)= 0.00884538 Iteration 5 RMS(Cart)= 0.00000193 RMS(Int)= 0.00884538 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00884538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69341 -0.01251 -0.00045 0.03761 0.04537 2.73877 R2 2.67518 -0.02475 -0.00081 -0.01223 -0.01307 2.66212 R3 2.80364 -0.00621 -0.00022 0.00711 0.01068 2.81432 R4 2.67489 -0.02462 -0.00081 -0.01226 -0.01309 2.66180 R5 2.80391 -0.00614 -0.00021 0.00700 0.01061 2.81452 R6 2.66436 -0.00932 0.00036 -0.00171 -0.00133 2.66304 R7 2.05737 -0.00226 -0.00029 -0.00509 -0.00538 2.05198 R8 2.61974 0.00627 0.00006 -0.00166 -0.00156 2.61818 R9 2.05431 0.00157 0.00007 0.00034 0.00041 2.05472 R10 2.66418 -0.00926 0.00037 -0.00174 -0.00135 2.66284 R11 2.05434 0.00156 0.00007 0.00035 0.00042 2.05476 R12 2.05746 -0.00229 -0.00030 -0.00508 -0.00538 2.05208 R13 2.10615 0.00003 0.00017 0.00448 0.00465 2.11080 R14 3.49104 -0.00820 0.00089 -0.03675 -0.04224 3.44881 R15 2.08667 -0.00149 0.00023 -0.00985 -0.00962 2.07705 R16 2.10552 -0.00003 0.00017 0.00396 0.00413 2.10965 R17 3.49837 -0.00980 0.00089 -0.03526 -0.04075 3.45762 R18 2.08618 -0.00152 0.00023 -0.01024 -0.01000 2.07618 R19 2.77917 -0.00967 -0.00007 -0.00464 -0.00471 2.77446 R20 2.77850 -0.00995 -0.00007 -0.00528 -0.00534 2.77316 A1 2.09648 0.00320 0.00019 -0.00230 -0.00329 2.09319 A2 1.98160 0.00199 0.00002 0.01334 0.01655 1.99815 A3 2.20437 -0.00525 -0.00021 -0.01200 -0.01443 2.18994 A4 2.09684 0.00308 0.00020 -0.00205 -0.00305 2.09380 A5 1.98133 0.00217 0.00001 0.01334 0.01656 1.99789 A6 2.20429 -0.00530 -0.00021 -0.01225 -0.01469 2.18959 A7 2.07114 0.00112 -0.00002 -0.00229 -0.00177 2.06937 A8 2.13539 -0.00423 0.00007 0.00850 0.00829 2.14368 A9 2.07665 0.00311 -0.00004 -0.00621 -0.00653 2.07012 A10 2.11516 -0.00425 -0.00018 0.00419 0.00463 2.11979 A11 2.07086 0.00248 0.00008 -0.00996 -0.01018 2.06068 A12 2.09716 0.00176 0.00010 0.00576 0.00556 2.10272 A13 2.11519 -0.00426 -0.00017 0.00424 0.00468 2.11987 A14 2.09715 0.00176 0.00010 0.00572 0.00551 2.10266 A15 2.07084 0.00249 0.00008 -0.00996 -0.01019 2.06065 A16 2.07127 0.00108 -0.00002 -0.00219 -0.00167 2.06960 A17 2.13521 -0.00421 0.00006 0.00833 0.00812 2.14333 A18 2.07670 0.00312 -0.00004 -0.00614 -0.00646 2.07024 A19 1.87157 0.00041 -0.00017 -0.02833 -0.02084 1.85073 A20 1.94774 -0.00352 0.00033 -0.04717 -0.05907 1.88866 A21 1.98510 0.00515 -0.00026 0.04778 0.04643 2.03153 A22 1.89456 -0.00120 0.00006 -0.00742 -0.00824 1.88632 A23 1.80762 -0.00091 0.00005 0.00545 0.00436 1.81197 A24 1.94814 0.00003 -0.00002 0.02872 0.03542 1.98356 A25 1.87048 0.00050 -0.00018 -0.02820 -0.02077 1.84970 A26 1.94568 -0.00318 0.00033 -0.04743 -0.05931 1.88637 A27 1.98412 0.00525 -0.00027 0.04779 0.04647 2.03059 A28 1.89680 -0.00152 0.00007 -0.00781 -0.00859 1.88820 A29 1.80753 -0.00080 0.00004 0.00567 0.00458 1.81211 A30 1.95032 -0.00032 -0.00001 0.02900 0.03563 1.98595 A31 1.56733 0.00245 -0.00068 0.06654 0.08357 1.65090 A32 1.54637 0.01288 0.00072 0.09982 0.13227 1.67864 A33 1.54980 0.01190 0.00073 0.09550 0.12825 1.67806 A34 1.82707 -0.01013 -0.00110 0.01843 0.02429 1.85136 A35 3.37344 0.00275 -0.00038 0.11825 0.15656 3.53000 A36 3.37688 0.00177 -0.00037 0.11393 0.15255 3.52942 A37 3.56350 0.01754 -0.00034 0.27789 0.26602 3.82952 A38 3.56261 0.01781 -0.00034 0.27827 0.26713 3.82974 D1 0.02778 0.00110 -0.00001 0.01924 0.01747 0.04525 D2 3.13103 -0.00040 0.00001 -0.00624 -0.00684 3.12420 D3 3.13091 -0.00037 0.00002 -0.00613 -0.00667 3.12424 D4 -0.04902 -0.00187 0.00004 -0.03160 -0.03098 -0.08000 D5 -0.01972 -0.00071 0.00001 -0.01343 -0.01216 -0.03188 D6 3.12626 -0.00064 0.00001 -0.01141 -0.01036 3.11590 D7 -3.11756 0.00076 -0.00002 0.01479 0.01405 -3.10351 D8 0.02842 0.00083 -0.00002 0.01681 0.01585 0.04427 D9 -2.03460 0.00456 -0.00018 0.07687 0.07397 -1.96063 D10 0.03804 0.00135 -0.00002 0.02329 0.02162 0.05965 D11 2.26109 0.00267 0.00000 0.06225 0.05707 2.31816 D12 1.06571 0.00322 -0.00014 0.04995 0.04863 1.11434 D13 3.13835 0.00000 0.00001 -0.00363 -0.00373 3.13462 D14 -0.92179 0.00133 0.00003 0.03533 0.03173 -0.89006 D15 -0.01969 -0.00072 0.00001 -0.01348 -0.01222 -0.03191 D16 3.12628 -0.00065 0.00001 -0.01145 -0.01042 3.11586 D17 -3.11766 0.00077 -0.00002 0.01486 0.01416 -3.10350 D18 0.02831 0.00084 -0.00002 0.01689 0.01596 0.04427 D19 -2.03545 0.00473 -0.00018 0.07730 0.07447 -1.96097 D20 0.03806 0.00139 -0.00002 0.02337 0.02182 0.05987 D21 2.26154 0.00260 0.00001 0.06240 0.05731 2.31885 D22 1.06501 0.00336 -0.00015 0.05029 0.04898 1.11399 D23 3.13851 0.00002 0.00001 -0.00364 -0.00367 3.13484 D24 -0.92119 0.00123 0.00004 0.03538 0.03182 -0.88937 D25 0.00408 0.00013 0.00000 0.00250 0.00238 0.00646 D26 -3.13639 0.00014 0.00000 0.00300 0.00276 -3.13363 D27 3.14144 0.00004 0.00000 0.00058 0.00069 -3.14105 D28 0.00098 0.00006 0.00000 0.00108 0.00107 0.00205 D29 0.00375 0.00018 0.00000 0.00319 0.00291 0.00666 D30 -3.13894 0.00016 0.00000 0.00266 0.00248 -3.13646 D31 -3.13899 0.00016 0.00000 0.00268 0.00251 -3.13648 D32 0.00151 0.00014 0.00000 0.00215 0.00208 0.00359 D33 0.00412 0.00012 0.00000 0.00247 0.00233 0.00644 D34 3.14147 0.00003 0.00000 0.00054 0.00064 -3.14107 D35 -3.13639 0.00014 0.00000 0.00298 0.00273 -3.13366 D36 0.00096 0.00006 0.00000 0.00106 0.00105 0.00201 D37 -0.01316 -0.00041 0.00001 -0.00799 -0.00733 -0.02049 D38 -2.67769 0.01721 -0.00042 0.29842 0.27764 -2.40005 D39 2.04573 -0.00274 0.00003 -0.07522 -0.06926 1.97646 D40 -0.61881 0.01488 -0.00040 0.23119 0.21571 -0.40310 D41 -2.25602 -0.00451 0.00011 -0.05749 -0.04951 -2.30553 D42 1.36263 0.01311 -0.00032 0.24892 0.23546 1.59810 D43 -0.01322 -0.00045 0.00001 -0.00812 -0.00763 -0.02085 D44 -2.67856 0.01733 -0.00042 0.29890 0.27839 -2.40017 D45 2.04451 -0.00266 0.00003 -0.07560 -0.06981 1.97469 D46 -0.62083 0.01513 -0.00040 0.23143 0.21621 -0.40462 D47 -2.25487 -0.00468 0.00012 -0.05755 -0.04971 -2.30458 D48 1.36298 0.01310 -0.00031 0.24948 0.23630 1.59928 Item Value Threshold Converged? Maximum Force 0.024754 0.000450 NO RMS Force 0.006807 0.000300 NO Maximum Displacement 0.618713 0.001800 NO RMS Displacement 0.125276 0.001200 NO Predicted change in Energy=-2.810622D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.102855 -0.158493 0.084674 2 6 0 -3.663500 -0.157725 -0.084789 3 6 0 -2.962166 1.062606 -0.139372 4 6 0 -3.694273 2.264454 -0.065366 5 6 0 -5.073501 2.263928 0.066139 6 6 0 -5.804778 1.061671 0.139699 7 6 0 -5.721524 -1.513066 0.102757 8 6 0 -3.043756 -1.511911 -0.103359 9 1 0 -1.882491 1.116925 -0.241605 10 1 0 -3.145469 3.201744 -0.115869 11 1 0 -5.622941 3.200849 0.116971 12 1 0 -6.884543 1.115131 0.241983 13 1 0 -6.333784 -1.585170 -0.828693 14 1 0 -2.431804 -1.582648 0.827670 15 16 0 -4.385307 -2.751850 -0.000528 16 8 0 -5.061619 -3.634204 -0.959492 17 8 0 -3.710153 -3.634686 0.957756 18 1 0 -2.321255 -1.706446 -0.907858 19 1 0 -6.443810 -1.709704 0.907566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449297 0.000000 3 C 2.474638 1.408566 0.000000 4 C 2.806651 2.422452 1.409219 0.000000 5 C 2.422670 2.806294 2.437857 1.385483 0.000000 6 C 1.408731 2.474347 2.856278 2.437820 1.409113 7 C 1.489277 2.471353 3.782429 4.290416 3.832357 8 C 2.471232 1.489378 2.576061 3.832173 4.290170 9 H 3.479065 2.195750 1.085863 2.151845 3.404830 10 H 3.893941 3.399317 2.147107 1.087313 2.151727 11 H 3.399517 3.893602 3.423087 2.151708 1.087332 12 H 2.195740 3.478801 3.941222 3.404883 2.151867 13 H 2.093998 3.117917 4.342083 4.729618 4.147842 14 H 3.116854 2.092860 2.865976 4.146268 4.728069 15 S 2.692143 2.693991 4.073656 5.064093 5.063209 16 O 3.629401 3.847824 5.209638 6.120724 5.986654 17 O 3.845232 3.630198 4.881365 5.987227 6.119424 18 H 3.334453 2.208529 2.944313 4.285209 4.928224 19 H 2.209427 3.335196 4.572049 4.929552 4.286665 6 7 8 9 10 6 C 0.000000 7 C 2.576348 0.000000 8 C 3.782280 2.685690 0.000000 9 H 3.941165 4.666220 2.877226 0.000000 10 H 3.423032 5.377108 4.714769 2.440777 0.000000 11 H 2.147012 4.714967 5.376881 4.296776 2.488390 12 H 1.085916 2.877397 4.666075 5.025374 4.296823 13 H 2.867647 1.116987 3.369831 5.240229 5.795517 14 H 4.340816 3.369362 1.116380 2.955129 4.928488 15 S 4.071548 1.825029 1.829694 4.614068 6.082416 16 O 4.879729 2.462332 3.051043 5.761549 7.149372 17 O 5.206961 3.045966 2.465000 5.230356 6.943221 18 H 4.571080 3.552544 1.098667 2.933911 5.039534 19 H 2.945930 1.099127 3.552670 5.487810 6.004065 11 12 13 14 15 11 H 0.000000 12 H 2.440796 0.000000 13 H 4.930066 2.956570 0.000000 14 H 5.793988 5.239077 4.238985 0.000000 15 S 6.081132 4.610698 2.417346 2.422626 0.000000 16 O 6.942032 5.227120 2.415379 3.784014 1.468182 17 O 7.147742 5.757590 3.778274 2.421149 1.467495 18 H 6.002745 5.486987 4.015141 1.743446 2.485241 19 H 5.041071 2.935462 1.744193 4.014813 2.479544 16 17 18 19 16 O 0.000000 17 O 2.345698 0.000000 18 H 3.350897 3.021202 0.000000 19 H 3.016630 3.343793 4.504579 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753176 0.715325 -0.112584 2 6 0 -0.754726 -0.716373 0.112585 3 6 0 -1.975442 -1.414363 0.194547 4 6 0 -3.176891 -0.684989 0.092407 5 6 0 -3.175610 0.688099 -0.092502 6 6 0 -1.972954 1.415283 -0.194583 7 6 0 0.601742 1.332050 -0.154890 8 6 0 0.599113 -1.335707 0.154946 9 1 0 -2.030353 -2.489228 0.338594 10 1 0 -4.114482 -1.230883 0.164325 11 1 0 -4.112230 1.235692 -0.164445 12 1 0 -2.025823 2.490298 -0.338666 13 1 0 0.674376 1.979939 0.752096 14 1 0 0.669320 -1.983354 -0.751657 15 16 0 1.839790 0.000135 -0.000065 16 8 0 2.722717 0.712631 0.931787 17 8 0 2.722056 -0.712189 -0.931592 18 1 0 0.793398 -2.026567 0.986831 19 1 0 0.798631 2.022460 -0.987145 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5853475 0.6475688 0.5555156 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 337.6972724956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999415 -0.034214 -0.000068 0.000068 Ang= -3.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.603173120390E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9982 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 0.014998851 0.011229622 -0.000755955 2 6 -0.015027573 0.010818260 0.000749881 3 6 -0.016337145 -0.012346419 -0.000066159 4 6 0.008306554 -0.004465544 -0.000883648 5 6 -0.008268835 -0.004406283 0.000877399 6 6 0.016257239 -0.012585455 0.000070036 7 6 0.013295401 0.000214355 0.007332313 8 6 -0.014350347 -0.000163691 -0.007244495 9 1 -0.000180068 -0.004217989 -0.000193651 10 1 -0.000179365 0.002264167 0.000083524 11 1 0.000179999 0.002259616 -0.000082016 12 1 0.000203114 -0.004199538 0.000188857 13 1 -0.002712062 -0.005742412 0.000769189 14 1 0.002612811 -0.006057363 -0.000652794 15 16 0.001093524 -0.015564376 -0.000361987 16 8 0.017011736 0.018770101 -0.010937977 17 8 -0.016788966 0.018654176 0.011175002 18 1 -0.001762311 0.002630486 -0.001849945 19 1 0.001647445 0.002908286 0.001782424 ------------------------------------------------------------------- Cartesian Forces: Max 0.018770101 RMS 0.008504498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023849418 RMS 0.006902449 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -4.15D-02 DEPred=-2.81D-02 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 8.10D-01 DXNew= 1.2000D+00 2.4303D+00 Trust test= 1.48D+00 RLast= 8.10D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 0 0 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.01749 0.01776 0.01976 0.02086 Eigenvalues --- 0.02128 0.02136 0.02194 0.02229 0.02239 Eigenvalues --- 0.03365 0.05063 0.05410 0.06404 0.07502 Eigenvalues --- 0.08225 0.08902 0.10502 0.11256 0.11675 Eigenvalues --- 0.13866 0.14240 0.15667 0.16000 0.16000 Eigenvalues --- 0.17678 0.21172 0.22000 0.23266 0.24092 Eigenvalues --- 0.24607 0.32196 0.33654 0.33751 0.33804 Eigenvalues --- 0.34361 0.37191 0.37198 0.37230 0.37230 Eigenvalues --- 0.38057 0.39871 0.42045 0.43537 0.47662 Eigenvalues --- 0.49330 0.54575 0.69781 0.73269 0.74722 Eigenvalues --- 2.12386 RFO step: Lambda=-5.08495685D-02 EMin= 8.22448552D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11689361 RMS(Int)= 0.02865699 Iteration 2 RMS(Cart)= 0.04425938 RMS(Int)= 0.01210837 Iteration 3 RMS(Cart)= 0.00350801 RMS(Int)= 0.01181480 Iteration 4 RMS(Cart)= 0.00015064 RMS(Int)= 0.01181455 Iteration 5 RMS(Cart)= 0.00000695 RMS(Int)= 0.01181455 Iteration 6 RMS(Cart)= 0.00000032 RMS(Int)= 0.01181455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73877 -0.02385 0.00000 0.01086 0.01445 2.75323 R2 2.66212 -0.02174 0.00000 -0.06014 -0.06025 2.60187 R3 2.81432 -0.00656 0.00000 0.00325 0.00580 2.82012 R4 2.66180 -0.02159 0.00000 -0.05983 -0.05994 2.60186 R5 2.81452 -0.00650 0.00000 0.00278 0.00533 2.81985 R6 2.66304 -0.00487 0.00000 -0.02153 -0.02142 2.64162 R7 2.05198 -0.00037 0.00000 -0.00396 -0.00396 2.04802 R8 2.61818 0.00241 0.00000 0.01448 0.01470 2.63288 R9 2.05472 0.00186 0.00000 0.00520 0.00520 2.05992 R10 2.66284 -0.00482 0.00000 -0.02140 -0.02129 2.64155 R11 2.05476 0.00185 0.00000 0.00520 0.00520 2.05996 R12 2.05208 -0.00039 0.00000 -0.00402 -0.00402 2.04807 R13 2.11080 0.00122 0.00000 0.00475 0.00475 2.11555 R14 3.44881 -0.01666 0.00000 -0.09862 -0.10232 3.34648 R15 2.07705 -0.00030 0.00000 -0.01393 -0.01393 2.06312 R16 2.10965 0.00127 0.00000 0.00434 0.00434 2.11399 R17 3.45762 -0.01827 0.00000 -0.10057 -0.10429 3.35333 R18 2.07618 -0.00027 0.00000 -0.01427 -0.01427 2.06191 R19 2.77446 -0.01197 0.00000 -0.02980 -0.02980 2.74467 R20 2.77316 -0.01165 0.00000 -0.03041 -0.03041 2.74276 A1 2.09319 0.00346 0.00000 0.00042 0.00012 2.09331 A2 1.99815 0.00177 0.00000 0.02298 0.02354 2.02169 A3 2.18994 -0.00530 0.00000 -0.02474 -0.02502 2.16492 A4 2.09380 0.00327 0.00000 0.00001 -0.00028 2.09352 A5 1.99789 0.00192 0.00000 0.02331 0.02386 2.02176 A6 2.18959 -0.00527 0.00000 -0.02469 -0.02497 2.16462 A7 2.06937 0.00267 0.00000 0.00848 0.00849 2.07786 A8 2.14368 -0.00565 0.00000 -0.02440 -0.02440 2.11928 A9 2.07012 0.00298 0.00000 0.01592 0.01592 2.08604 A10 2.11979 -0.00600 0.00000 -0.00874 -0.00842 2.11137 A11 2.06068 0.00434 0.00000 0.00401 0.00385 2.06452 A12 2.10272 0.00166 0.00000 0.00474 0.00457 2.10729 A13 2.11987 -0.00602 0.00000 -0.00878 -0.00845 2.11142 A14 2.10266 0.00167 0.00000 0.00473 0.00457 2.10723 A15 2.06065 0.00435 0.00000 0.00405 0.00389 2.06454 A16 2.06960 0.00261 0.00000 0.00836 0.00836 2.07796 A17 2.14333 -0.00560 0.00000 -0.02432 -0.02432 2.11901 A18 2.07024 0.00299 0.00000 0.01597 0.01597 2.08621 A19 1.85073 0.00074 0.00000 0.00558 0.01647 1.86720 A20 1.88866 -0.00339 0.00000 -0.08499 -0.09313 1.79554 A21 2.03153 0.00280 0.00000 0.06287 0.05591 2.08743 A22 1.88632 -0.00015 0.00000 -0.00863 -0.01074 1.87558 A23 1.81197 -0.00077 0.00000 -0.00656 -0.00839 1.80358 A24 1.98356 0.00080 0.00000 0.03083 0.03875 2.02231 A25 1.84970 0.00085 0.00000 0.00718 0.01791 1.86762 A26 1.88637 -0.00307 0.00000 -0.08428 -0.09244 1.79393 A27 2.03059 0.00291 0.00000 0.06462 0.05762 2.08821 A28 1.88820 -0.00046 0.00000 -0.01138 -0.01335 1.87486 A29 1.81211 -0.00067 0.00000 -0.00561 -0.00750 1.80461 A30 1.98595 0.00045 0.00000 0.02848 0.03640 2.02236 A31 1.65090 0.00261 0.00000 0.12045 0.13539 1.78629 A32 1.67864 0.00899 0.00000 0.19020 0.22074 1.89938 A33 1.67806 0.00889 0.00000 0.18385 0.21483 1.89289 A34 1.85136 0.00444 0.00000 0.03518 0.05217 1.90354 A35 3.53000 0.01343 0.00000 0.22539 0.27292 3.80292 A36 3.52942 0.01334 0.00000 0.21904 0.26700 3.79642 A37 3.82952 0.01295 0.00000 0.29638 0.27163 4.10115 A38 3.82974 0.01300 0.00000 0.29944 0.27576 4.10549 D1 0.04525 0.00035 0.00000 0.00778 0.00526 0.05051 D2 3.12420 -0.00102 0.00000 -0.01554 -0.01569 3.10851 D3 3.12424 -0.00101 0.00000 -0.01522 -0.01533 3.10891 D4 -0.08000 -0.00238 0.00000 -0.03854 -0.03628 -0.11628 D5 -0.03188 -0.00023 0.00000 -0.00563 -0.00386 -0.03574 D6 3.11590 -0.00034 0.00000 -0.00702 -0.00545 3.11044 D7 -3.10351 0.00098 0.00000 0.01812 0.01655 -3.08696 D8 0.04427 0.00086 0.00000 0.01673 0.01496 0.05923 D9 -1.96063 0.00315 0.00000 0.07343 0.06952 -1.89110 D10 0.05965 0.00173 0.00000 0.02564 0.02250 0.08215 D11 2.31816 0.00208 0.00000 0.04343 0.03533 2.35349 D12 1.11434 0.00209 0.00000 0.05014 0.04914 1.16348 D13 3.13462 0.00066 0.00000 0.00235 0.00211 3.13673 D14 -0.89006 0.00102 0.00000 0.02014 0.01495 -0.87511 D15 -0.03191 -0.00022 0.00000 -0.00572 -0.00397 -0.03588 D16 3.11586 -0.00034 0.00000 -0.00711 -0.00556 3.11030 D17 -3.10350 0.00098 0.00000 0.01836 0.01683 -3.08667 D18 0.04427 0.00086 0.00000 0.01697 0.01524 0.05951 D19 -1.96097 0.00330 0.00000 0.07572 0.07197 -1.88900 D20 0.05987 0.00174 0.00000 0.02609 0.02304 0.08291 D21 2.31885 0.00198 0.00000 0.04266 0.03458 2.35343 D22 1.11399 0.00223 0.00000 0.05209 0.05119 1.16518 D23 3.13484 0.00066 0.00000 0.00246 0.00226 3.13710 D24 -0.88937 0.00090 0.00000 0.01903 0.01380 -0.87557 D25 0.00646 0.00009 0.00000 0.00221 0.00194 0.00840 D26 -3.13363 -0.00002 0.00000 0.00067 0.00029 -3.13334 D27 -3.14105 0.00017 0.00000 0.00339 0.00335 -3.13769 D28 0.00205 0.00006 0.00000 0.00185 0.00170 0.00375 D29 0.00666 -0.00008 0.00000 -0.00006 -0.00049 0.00617 D30 -3.13646 0.00002 0.00000 0.00144 0.00112 -3.13534 D31 -3.13648 0.00002 0.00000 0.00152 0.00120 -3.13527 D32 0.00359 0.00013 0.00000 0.00302 0.00281 0.00640 D33 0.00644 0.00008 0.00000 0.00210 0.00182 0.00827 D34 -3.14107 0.00016 0.00000 0.00329 0.00324 -3.13783 D35 -3.13366 -0.00002 0.00000 0.00064 0.00025 -3.13341 D36 0.00201 0.00006 0.00000 0.00182 0.00167 0.00368 D37 -0.02049 -0.00048 0.00000 -0.00839 -0.00724 -0.02772 D38 -2.40005 0.01502 0.00000 0.29602 0.25957 -2.14048 D39 1.97646 -0.00141 0.00000 -0.04943 -0.03708 1.93938 D40 -0.40310 0.01409 0.00000 0.25497 0.22972 -0.17338 D41 -2.30553 -0.00201 0.00000 -0.04567 -0.03258 -2.33811 D42 1.59810 0.01348 0.00000 0.25874 0.23422 1.83232 D43 -0.02085 -0.00047 0.00000 -0.00900 -0.00802 -0.02887 D44 -2.40017 0.01505 0.00000 0.29763 0.26145 -2.13872 D45 1.97469 -0.00128 0.00000 -0.04920 -0.03698 1.93772 D46 -0.40462 0.01425 0.00000 0.25743 0.23249 -0.17214 D47 -2.30458 -0.00215 0.00000 -0.04725 -0.03437 -2.33895 D48 1.59928 0.01338 0.00000 0.25938 0.23510 1.83438 Item Value Threshold Converged? Maximum Force 0.023849 0.000450 NO RMS Force 0.006902 0.000300 NO Maximum Displacement 0.892958 0.001800 NO RMS Displacement 0.150871 0.001200 NO Predicted change in Energy=-4.638987D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.102430 -0.168244 0.117368 2 6 0 -3.664622 -0.167871 -0.117996 3 6 0 -2.981630 1.024899 -0.198764 4 6 0 -3.693838 2.223298 -0.095421 5 6 0 -5.073781 2.222995 0.096749 6 6 0 -5.785626 1.024343 0.199181 7 6 0 -5.756529 -1.509317 0.145064 8 6 0 -3.009920 -1.508474 -0.146385 9 1 0 -1.908059 1.052573 -0.344460 10 1 0 -3.141743 3.160330 -0.168910 11 1 0 -5.626132 3.159838 0.171010 12 1 0 -6.859216 1.051410 0.345036 13 1 0 -6.361842 -1.597319 -0.792560 14 1 0 -2.406643 -1.597906 0.791429 15 16 0 -4.385301 -2.620313 -0.001403 16 8 0 -4.589085 -3.465533 -1.164839 17 8 0 -4.176438 -3.460004 1.163874 18 1 0 -2.290424 -1.741176 -0.932968 19 1 0 -6.476267 -1.742125 0.932278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456945 0.000000 3 C 2.453839 1.376845 0.000000 4 C 2.783682 2.391454 1.397884 0.000000 5 C 2.391500 2.783539 2.428962 1.393260 0.000000 6 C 1.376849 2.453698 2.832093 2.428962 1.397849 7 C 1.492344 2.498950 3.773663 4.271410 3.794553 8 C 2.498875 1.492198 2.534073 3.794267 4.271124 9 H 3.450752 2.150880 1.083766 2.149797 3.403873 10 H 3.873714 3.369410 2.141633 1.090064 2.163780 11 H 3.369462 3.873590 3.418785 2.163759 1.090083 12 H 2.150741 3.450576 3.915622 3.403960 2.149892 13 H 2.111005 3.126236 4.319080 4.711832 4.128532 14 H 3.124989 2.110583 2.861852 4.128556 4.711209 15 S 2.557542 2.558797 3.911114 4.893621 4.892982 16 O 3.574870 3.581213 4.866333 5.857297 5.846870 17 O 3.576076 3.569773 4.837221 5.841117 5.851535 18 H 3.388908 2.242295 2.944145 4.288136 4.951974 19 H 2.242455 3.389203 4.598714 4.952036 4.288036 6 7 8 9 10 6 C 0.000000 7 C 2.534406 0.000000 8 C 3.773476 2.762029 0.000000 9 H 3.915593 4.649047 2.795048 0.000000 10 H 3.418779 5.361091 4.670719 2.448558 0.000000 11 H 2.141628 4.671048 5.360825 4.304689 2.507536 12 H 1.083791 2.795216 4.648825 4.998936 4.304799 13 H 2.861589 1.119503 3.414793 5.201817 5.778685 14 H 4.317924 3.412824 1.118676 2.926409 4.909525 15 S 3.909560 1.770883 1.774508 4.443479 5.915262 16 O 4.842649 2.627842 2.713133 5.317350 6.854834 17 O 4.861017 2.709213 2.624121 5.271050 6.831964 18 H 4.598510 3.637279 1.091117 2.880551 5.033219 19 H 2.944107 1.091755 3.637811 5.505354 6.030401 11 12 13 14 15 11 H 0.000000 12 H 2.448724 0.000000 13 H 4.909204 2.925281 0.000000 14 H 5.778076 5.200341 4.260588 0.000000 15 S 5.914350 4.440925 2.362024 2.364103 0.000000 16 O 6.837800 5.275982 2.602207 3.475352 1.452415 17 O 6.849066 5.312311 3.474653 2.595823 1.451405 18 H 6.030394 5.505060 4.076377 1.734236 2.455444 19 H 5.033041 2.880163 1.734684 4.074613 2.452572 16 17 18 19 16 O 0.000000 17 O 2.364997 0.000000 18 H 2.882884 3.302751 0.000000 19 H 3.305978 2.879923 4.582622 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703719 0.726914 -0.044489 2 6 0 -0.704118 -0.727280 0.045003 3 6 0 -1.896914 -1.414879 0.057166 4 6 0 -3.095294 -0.695832 0.026544 5 6 0 -3.094952 0.696444 -0.025796 6 6 0 -1.896281 1.414928 -0.056612 7 6 0 0.637401 1.380419 -0.006822 8 6 0 0.636438 -1.381576 0.006775 9 1 0 -1.924621 -2.497660 0.094108 10 1 0 -4.032344 -1.252477 0.044522 11 1 0 -4.031777 1.253506 -0.043685 12 1 0 -1.923315 2.497747 -0.093686 13 1 0 0.725867 1.888308 0.986914 14 1 0 0.725406 -1.887429 -0.987022 15 16 0 1.748337 0.001363 0.000431 16 8 0 2.594084 0.087005 1.178093 17 8 0 2.587500 -0.089224 -1.180320 18 1 0 0.869419 -2.176580 0.716864 19 1 0 0.869929 2.175706 -0.717720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5459591 0.6826210 0.5991050 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 341.1135826573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995249 -0.097358 -0.000140 -0.000100 Ang= -11.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.888718658770E-01 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 0.9974 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 0.020408224 -0.008831769 -0.003666973 2 6 -0.020259051 -0.008977212 0.003673257 3 6 0.003457617 0.000283989 -0.002135275 4 6 -0.006364440 0.011146736 0.000843217 5 6 0.006360552 0.011186079 -0.000835569 6 6 -0.003544198 0.000177628 0.002132051 7 6 0.015257533 0.003541755 -0.018044812 8 6 -0.016701665 0.003148743 0.017548610 9 1 0.003383719 -0.001190300 -0.000830935 10 1 -0.001608661 0.001595516 0.000221200 11 1 0.001609106 0.001583094 -0.000218766 12 1 -0.003371677 -0.001158400 0.000831399 13 1 -0.005847768 -0.001232449 0.001254518 14 1 0.005938817 -0.001354970 -0.001020794 15 16 0.001572596 -0.047043725 -0.000343507 16 8 0.000368049 0.015247940 -0.012490830 17 8 -0.000752616 0.014435756 0.013176367 18 1 -0.001024115 0.003682330 -0.006985221 19 1 0.001117977 0.003759260 0.006892064 ------------------------------------------------------------------- Cartesian Forces: Max 0.047043725 RMS 0.010062647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021377362 RMS 0.005082334 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 -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -2.86D-02 DEPred=-4.64D-02 R= 6.16D-01 TightC=F SS= 1.41D+00 RLast= 9.25D-01 DXNew= 2.0182D+00 2.7748D+00 Trust test= 6.16D-01 RLast= 9.25D-01 DXMaxT set to 2.02D+00 ITU= 1 1 0 -1 1 0 0 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01748 0.01777 0.01967 0.02086 0.02128 Eigenvalues --- 0.02136 0.02190 0.02225 0.02240 0.03420 Eigenvalues --- 0.03804 0.04703 0.05004 0.06064 0.06506 Eigenvalues --- 0.08071 0.08254 0.08794 0.10112 0.11203 Eigenvalues --- 0.11260 0.13074 0.14789 0.15977 0.16000 Eigenvalues --- 0.16000 0.18747 0.21703 0.22000 0.24049 Eigenvalues --- 0.24536 0.24611 0.33362 0.33654 0.33758 Eigenvalues --- 0.33804 0.34404 0.37193 0.37230 0.37230 Eigenvalues --- 0.37297 0.38210 0.41193 0.42001 0.43278 Eigenvalues --- 0.47663 0.50664 0.63093 0.70886 0.74989 Eigenvalues --- 2.12380 RFO step: Lambda=-2.03585580D-02 EMin= 1.74826094D-02 Quartic linear search produced a step of -0.01551. Iteration 1 RMS(Cart)= 0.06319153 RMS(Int)= 0.00516788 Iteration 2 RMS(Cart)= 0.00637592 RMS(Int)= 0.00166099 Iteration 3 RMS(Cart)= 0.00001422 RMS(Int)= 0.00166096 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00166096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75323 -0.02138 -0.00022 -0.24396 -0.24606 2.50717 R2 2.60187 0.01224 0.00093 -0.05670 -0.05578 2.54609 R3 2.82012 0.00061 -0.00009 -0.01738 -0.01816 2.80196 R4 2.60186 0.01227 0.00093 -0.05599 -0.05509 2.54677 R5 2.81985 0.00063 -0.00008 -0.01779 -0.01855 2.80130 R6 2.64162 0.01256 0.00033 -0.01369 -0.01335 2.62827 R7 2.04802 0.00343 0.00006 0.01871 0.01877 2.06679 R8 2.63288 -0.00489 -0.00023 0.02059 0.02041 2.65329 R9 2.05992 0.00054 -0.00008 0.01125 0.01117 2.07109 R10 2.64155 0.01256 0.00033 -0.01336 -0.01300 2.62855 R11 2.05996 0.00053 -0.00008 0.01118 0.01110 2.07106 R12 2.04807 0.00342 0.00006 0.01862 0.01868 2.06675 R13 2.11555 0.00221 -0.00007 0.01908 0.01901 2.13456 R14 3.34648 0.00027 0.00159 -0.05574 -0.05289 3.29359 R15 2.06312 0.00343 0.00022 0.01473 0.01494 2.07806 R16 2.11399 0.00246 -0.00007 0.01983 0.01976 2.13375 R17 3.35333 -0.00096 0.00162 -0.05672 -0.05383 3.29950 R18 2.06191 0.00357 0.00022 0.01512 0.01534 2.07725 R19 2.74467 0.00108 0.00046 -0.06312 -0.06266 2.68201 R20 2.74276 0.00212 0.00047 -0.06256 -0.06209 2.68067 A1 2.09331 0.00055 0.00000 0.01980 0.02000 2.11331 A2 2.02169 -0.00135 -0.00037 -0.01882 -0.02000 2.00170 A3 2.16492 0.00079 0.00039 -0.00061 0.00040 2.16532 A4 2.09352 0.00043 0.00000 0.01768 0.01786 2.11138 A5 2.02176 -0.00129 -0.00037 -0.01832 -0.01948 2.00228 A6 2.16462 0.00084 0.00039 0.00108 0.00209 2.16671 A7 2.07786 0.00288 -0.00013 0.03175 0.03135 2.10920 A8 2.11928 -0.00275 0.00038 -0.07725 -0.07675 2.04254 A9 2.08604 -0.00012 -0.00025 0.04553 0.04540 2.13144 A10 2.11137 -0.00331 0.00013 -0.04927 -0.04932 2.06206 A11 2.06452 0.00393 -0.00006 0.05786 0.05789 2.12241 A12 2.10729 -0.00062 -0.00007 -0.00859 -0.00858 2.09870 A13 2.11142 -0.00333 0.00013 -0.04963 -0.04966 2.06176 A14 2.10723 -0.00061 -0.00007 -0.00833 -0.00833 2.09890 A15 2.06454 0.00393 -0.00006 0.05795 0.05797 2.12251 A16 2.07796 0.00284 -0.00013 0.03095 0.03059 2.10855 A17 2.11901 -0.00270 0.00038 -0.07620 -0.07571 2.04329 A18 2.08621 -0.00014 -0.00025 0.04528 0.04513 2.13134 A19 1.86720 -0.00122 -0.00026 0.01939 0.01697 1.88417 A20 1.79554 0.00744 0.00144 0.07961 0.08216 1.87769 A21 2.08743 -0.00532 -0.00087 -0.08226 -0.08446 2.00297 A22 1.87558 0.00163 0.00017 0.02079 0.01831 1.89388 A23 1.80358 0.00063 0.00013 -0.01681 -0.01677 1.78682 A24 2.02231 -0.00280 -0.00060 -0.01200 -0.01167 2.01064 A25 1.86762 -0.00119 -0.00028 0.02195 0.01974 1.88735 A26 1.79393 0.00768 0.00143 0.07954 0.08209 1.87603 A27 2.08821 -0.00537 -0.00089 -0.07875 -0.08088 2.00733 A28 1.87486 0.00147 0.00021 0.01760 0.01503 1.88989 A29 1.80461 0.00067 0.00012 -0.01550 -0.01530 1.78931 A30 2.02236 -0.00290 -0.00056 -0.01618 -0.01591 2.00645 A31 1.78629 -0.01270 -0.00210 -0.12468 -0.12775 1.65854 A32 1.89938 -0.00703 -0.00342 -0.07383 -0.07748 1.82190 A33 1.89289 -0.00648 -0.00333 -0.06689 -0.07035 1.82254 A34 1.90354 0.01629 -0.00081 0.14727 0.15005 2.05359 A35 3.80292 0.00926 -0.00423 0.07344 0.07257 3.87549 A36 3.79642 0.00981 -0.00414 0.08038 0.07970 3.87612 A37 4.10115 -0.01121 -0.00421 -0.11391 -0.11022 3.99093 A38 4.10549 -0.01158 -0.00428 -0.11605 -0.11226 3.99323 D1 0.05051 -0.00164 -0.00008 -0.03449 -0.03458 0.01594 D2 3.10851 -0.00179 0.00024 -0.02886 -0.02831 3.08020 D3 3.10891 -0.00181 0.00024 -0.02987 -0.02934 3.07958 D4 -0.11628 -0.00195 0.00056 -0.02423 -0.02307 -0.13935 D5 -0.03574 0.00094 0.00006 0.02205 0.02230 -0.01344 D6 3.11044 0.00045 0.00008 0.01378 0.01447 3.12491 D7 -3.08696 0.00123 -0.00026 0.01782 0.01743 -3.06953 D8 0.05923 0.00074 -0.00023 0.00955 0.00961 0.06883 D9 -1.89110 -0.00264 -0.00108 -0.04136 -0.04343 -1.93453 D10 0.08215 0.00190 -0.00035 0.02326 0.02402 0.10617 D11 2.35349 0.00084 -0.00055 0.01710 0.01546 2.36895 D12 1.16348 -0.00284 -0.00076 -0.03550 -0.03702 1.12647 D13 3.13673 0.00170 -0.00003 0.02913 0.03044 -3.11601 D14 -0.87511 0.00064 -0.00023 0.02297 0.02188 -0.85323 D15 -0.03588 0.00095 0.00006 0.02238 0.02264 -0.01324 D16 3.11030 0.00045 0.00009 0.01410 0.01479 3.12509 D17 -3.08667 0.00122 -0.00026 0.01713 0.01672 -3.06995 D18 0.05951 0.00072 -0.00024 0.00885 0.00888 0.06839 D19 -1.88900 -0.00264 -0.00112 -0.04020 -0.04248 -1.93148 D20 0.08291 0.00184 -0.00036 0.02169 0.02240 0.10531 D21 2.35343 0.00083 -0.00054 0.01251 0.01100 2.36443 D22 1.16518 -0.00282 -0.00079 -0.03348 -0.03519 1.12999 D23 3.13710 0.00165 -0.00004 0.02841 0.02969 -3.11640 D24 -0.87557 0.00065 -0.00021 0.01923 0.01829 -0.85728 D25 0.00840 -0.00003 -0.00003 -0.00068 -0.00042 0.00798 D26 -3.13334 -0.00037 0.00000 -0.00638 -0.00615 -3.13949 D27 -3.13769 0.00045 -0.00005 0.00712 0.00750 -3.13019 D28 0.00375 0.00012 -0.00003 0.00141 0.00178 0.00553 D29 0.00617 -0.00064 0.00001 -0.01218 -0.01160 -0.00543 D30 -3.13534 -0.00030 -0.00002 -0.00618 -0.00579 -3.14113 D31 -3.13527 -0.00030 -0.00002 -0.00634 -0.00596 -3.14123 D32 0.00640 0.00004 -0.00004 -0.00034 -0.00015 0.00625 D33 0.00827 -0.00003 -0.00003 -0.00039 -0.00011 0.00815 D34 -3.13783 0.00045 -0.00005 0.00739 0.00780 -3.13004 D35 -3.13341 -0.00036 0.00000 -0.00625 -0.00600 -3.13941 D36 0.00368 0.00012 -0.00003 0.00153 0.00190 0.00558 D37 -0.02772 -0.00053 0.00011 -0.00723 -0.00706 -0.03478 D38 -2.14048 0.00453 -0.00403 0.03285 0.02472 -2.11576 D39 1.93938 0.00199 0.00058 0.05703 0.06019 1.99957 D40 -0.17338 0.00704 -0.00356 0.09712 0.09197 -0.08141 D41 -2.33811 0.00228 0.00051 0.04331 0.04487 -2.29324 D42 1.83232 0.00733 -0.00363 0.08339 0.07665 1.90897 D43 -0.02887 -0.00041 0.00012 -0.00486 -0.00477 -0.03364 D44 -2.13872 0.00441 -0.00406 0.02980 0.02174 -2.11698 D45 1.93772 0.00215 0.00057 0.06081 0.06378 2.00150 D46 -0.17214 0.00698 -0.00361 0.09548 0.09028 -0.08185 D47 -2.33895 0.00232 0.00053 0.04417 0.04571 -2.29325 D48 1.83438 0.00715 -0.00365 0.07883 0.07221 1.90659 Item Value Threshold Converged? Maximum Force 0.021377 0.000450 NO RMS Force 0.005082 0.000300 NO Maximum Displacement 0.242718 0.001800 NO RMS Displacement 0.066943 0.001200 NO Predicted change in Energy=-1.314535D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.038379 -0.154199 0.100352 2 6 0 -3.726885 -0.154128 -0.100185 3 6 0 -3.039962 1.001399 -0.195966 4 6 0 -3.690088 2.227379 -0.102735 5 6 0 -5.078923 2.226615 0.103489 6 6 0 -5.727459 0.999599 0.196359 7 6 0 -5.664746 -1.498137 0.100898 8 6 0 -3.099862 -1.497371 -0.101586 9 1 0 -1.959158 0.926167 -0.345570 10 1 0 -3.144079 3.174444 -0.180818 11 1 0 -5.626125 3.172958 0.181749 12 1 0 -6.808166 0.922969 0.345797 13 1 0 -6.304947 -1.584308 -0.825724 14 1 0 -2.461440 -1.588228 0.825293 15 16 0 -4.384042 -2.675983 0.000147 16 8 0 -4.671592 -3.409496 -1.180348 17 8 0 -4.096309 -3.411218 1.178670 18 1 0 -2.374078 -1.670635 -0.908764 19 1 0 -6.393289 -1.666421 0.907224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326738 0.000000 3 C 2.327420 1.347693 0.000000 4 C 2.744276 2.381792 1.390821 0.000000 5 C 2.381162 2.745437 2.397538 1.404062 0.000000 6 C 1.347330 2.328373 2.715983 2.397453 1.390968 7 C 1.482736 2.366876 3.636660 4.221399 3.770540 8 C 2.367011 1.482384 2.501269 3.771224 4.222181 9 H 3.293576 2.086171 1.093700 2.179046 3.409656 10 H 3.840221 3.380171 2.175591 1.095972 2.173208 11 H 3.379651 3.841367 3.398025 2.173313 1.095956 12 H 2.086308 3.294440 3.807758 3.409557 2.179103 13 H 2.122975 3.036153 4.212197 4.678585 4.109709 14 H 3.036873 2.124736 2.843206 4.114568 4.682440 15 S 2.607219 2.608002 3.920223 4.953293 4.952677 16 O 3.517340 3.557618 4.804915 5.822281 5.794817 17 O 3.557869 3.518605 4.740957 5.796618 5.822946 18 H 3.227444 2.187163 2.844511 4.192383 4.850711 19 H 2.184866 3.226704 4.424827 4.846544 4.186798 6 7 8 9 10 6 C 0.000000 7 C 2.500347 0.000000 8 C 3.637018 2.572865 0.000000 9 H 3.807778 4.450614 2.689660 0.000000 10 H 3.397950 5.316591 4.672696 2.546749 0.000000 11 H 2.175769 4.671954 5.317354 4.332756 2.508387 12 H 1.093678 2.688706 4.450811 4.898048 4.332666 13 H 2.838084 1.129562 3.287021 5.041718 5.749149 14 H 4.214177 3.285428 1.129134 2.818756 4.915414 15 S 3.918313 1.742893 1.746023 4.356038 5.983122 16 O 4.738174 2.506240 2.700053 5.181903 6.832322 17 O 4.804257 2.698418 2.508938 5.069874 6.791604 18 H 4.426806 3.446400 1.099236 2.689373 4.959596 19 H 2.838366 1.099662 3.448614 5.287015 5.930867 11 12 13 14 15 11 H 0.000000 12 H 2.546877 0.000000 13 H 4.909927 2.812851 0.000000 14 H 5.753109 5.042822 4.183112 0.000000 15 S 5.982128 4.352966 2.358748 2.358067 0.000000 16 O 6.789340 5.065997 2.474857 3.496339 1.419258 17 O 6.832682 5.180060 3.497609 2.474059 1.418547 18 H 5.935100 5.287896 3.932694 1.738211 2.424211 19 H 4.953226 2.681840 1.737140 3.933480 2.424681 16 17 18 19 16 O 0.000000 17 O 2.428151 0.000000 18 H 2.894126 3.217622 0.000000 19 H 3.218774 2.897260 4.410430 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718422 0.659667 -0.060097 2 6 0 -0.718423 -0.661644 0.059782 3 6 0 -1.873914 -1.353191 0.113458 4 6 0 -3.099928 -0.698631 0.060331 5 6 0 -3.099238 0.700223 -0.060490 6 6 0 -1.872256 1.353282 -0.113618 7 6 0 0.625494 1.284951 -0.022444 8 6 0 0.624843 -1.287519 0.022652 9 1 0 -1.798626 -2.441124 0.196612 10 1 0 -4.046965 -1.248437 0.104946 11 1 0 -4.045609 1.251149 -0.105005 12 1 0 -1.795682 2.441113 -0.196630 13 1 0 0.711743 1.867232 0.941620 14 1 0 0.715621 -1.868001 -0.941579 15 16 0 1.803397 0.000532 -0.000406 16 8 0 2.537029 0.215311 1.195398 17 8 0 2.538512 -0.214487 -1.194411 18 1 0 0.798223 -2.061345 0.783870 19 1 0 0.793662 2.061493 -0.782679 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6968080 0.6855206 0.6118027 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6492281945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999721 0.023624 0.000198 -0.000036 Ang= 2.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.743250117362E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9979 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 -0.071945750 -0.045193334 0.007900508 2 6 0.072314168 -0.044643542 -0.007977122 3 6 0.049024062 0.042690542 -0.007626992 4 6 -0.006029226 0.013349504 0.001049675 5 6 0.005957153 0.013257261 -0.001039126 6 6 -0.049062196 0.043164383 0.007656265 7 6 -0.031589562 -0.004566507 -0.001808924 8 6 0.030278459 -0.005906589 0.002199314 9 1 0.002171259 0.007142541 -0.000593602 10 1 -0.001355212 -0.004480346 0.000038872 11 1 0.001368041 -0.004483337 -0.000040585 12 1 -0.002167526 0.007129338 0.000591695 13 1 -0.001030444 0.000021786 0.003747872 14 1 0.001225731 0.000374546 -0.003788146 15 16 0.000553358 0.012645124 -0.000799050 16 8 0.001855203 -0.016666253 -0.028874978 17 8 -0.001691440 -0.016868802 0.029383542 18 1 0.000340160 0.001691589 -0.004415466 19 1 -0.000216238 0.001342098 0.004396249 ------------------------------------------------------------------- Cartesian Forces: Max 0.072314168 RMS 0.022259907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105818287 RMS 0.016609452 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 -- RFO/linear search Update second derivatives using D2CorX and points 19 18 DE= 1.45D-02 DEPred=-1.31D-02 R=-1.11D+00 Trust test=-1.11D+00 RLast= 5.36D-01 DXMaxT set to 1.01D+00 ITU= -1 1 1 0 -1 1 0 0 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68234. Iteration 1 RMS(Cart)= 0.04590156 RMS(Int)= 0.00128284 Iteration 2 RMS(Cart)= 0.00163502 RMS(Int)= 0.00036538 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00036538 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50717 0.10582 0.16789 0.00000 0.16829 2.67547 R2 2.54609 0.06687 0.03806 0.00000 0.03807 2.58415 R3 2.80196 0.01362 0.01239 0.00000 0.01254 2.81450 R4 2.54677 0.06649 0.03759 0.00000 0.03760 2.58437 R5 2.80130 0.01346 0.01266 0.00000 0.01280 2.81410 R6 2.62827 0.01745 0.00911 0.00000 0.00910 2.63737 R7 2.06679 0.00174 -0.01281 0.00000 -0.01281 2.05398 R8 2.65329 0.01296 -0.01393 0.00000 -0.01394 2.63935 R9 2.07109 -0.00455 -0.00762 0.00000 -0.00762 2.06347 R10 2.62855 0.01735 0.00887 0.00000 0.00886 2.63741 R11 2.07106 -0.00456 -0.00757 0.00000 -0.00757 2.06348 R12 2.06675 0.00172 -0.01275 0.00000 -0.01275 2.05400 R13 2.13456 -0.00249 -0.01297 0.00000 -0.01297 2.12159 R14 3.29359 0.03023 0.03609 0.00000 0.03581 3.32940 R15 2.07806 0.00316 -0.01020 0.00000 -0.01020 2.06786 R16 2.13375 -0.00245 -0.01348 0.00000 -0.01348 2.12027 R17 3.29950 0.02924 0.03673 0.00000 0.03645 3.33595 R18 2.07725 0.00320 -0.01047 0.00000 -0.01047 2.06679 R19 2.68201 0.03226 0.04275 0.00000 0.04275 2.72476 R20 2.68067 0.03281 0.04237 0.00000 0.04237 2.72303 A1 2.11331 -0.01199 -0.01364 0.00000 -0.01369 2.09962 A2 2.00170 -0.00441 0.01364 0.00000 0.01383 2.01553 A3 2.16532 0.01641 -0.00027 0.00000 -0.00042 2.16491 A4 2.11138 -0.01170 -0.01219 0.00000 -0.01223 2.09915 A5 2.00228 -0.00437 0.01329 0.00000 0.01347 2.01575 A6 2.16671 0.01608 -0.00143 0.00000 -0.00157 2.16515 A7 2.10920 -0.00831 -0.02139 0.00000 -0.02133 2.08787 A8 2.04254 0.01168 0.05237 0.00000 0.05234 2.09488 A9 2.13144 -0.00337 -0.03098 0.00000 -0.03101 2.10043 A10 2.06206 0.02015 0.03365 0.00000 0.03369 2.09575 A11 2.12241 -0.01121 -0.03950 0.00000 -0.03952 2.08289 A12 2.09870 -0.00895 0.00586 0.00000 0.00584 2.10454 A13 2.06176 0.02017 0.03388 0.00000 0.03392 2.09568 A14 2.09890 -0.00896 0.00568 0.00000 0.00567 2.10457 A15 2.12251 -0.01121 -0.03955 0.00000 -0.03957 2.08294 A16 2.10855 -0.00830 -0.02087 0.00000 -0.02082 2.08773 A17 2.04329 0.01166 0.05166 0.00000 0.05164 2.09493 A18 2.13134 -0.00336 -0.03079 0.00000 -0.03082 2.10052 A19 1.88417 0.00147 -0.01158 0.00000 -0.01114 1.87303 A20 1.87769 -0.00722 -0.05606 0.00000 -0.05630 1.82139 A21 2.00297 0.00164 0.05763 0.00000 0.05796 2.06093 A22 1.89388 0.00239 -0.01249 0.00000 -0.01191 1.88198 A23 1.78682 -0.00097 0.01144 0.00000 0.01148 1.79829 A24 2.01064 0.00330 0.00796 0.00000 0.00774 2.01838 A25 1.88735 0.00114 -0.01347 0.00000 -0.01308 1.87427 A26 1.87603 -0.00687 -0.05602 0.00000 -0.05626 1.81976 A27 2.00733 0.00123 0.05519 0.00000 0.05550 2.06283 A28 1.88989 0.00263 -0.01026 0.00000 -0.00964 1.88025 A29 1.78931 -0.00098 0.01044 0.00000 0.01044 1.79975 A30 2.00645 0.00343 0.01085 0.00000 0.01065 2.01710 A31 1.65854 0.02286 0.08717 0.00000 0.08737 1.74591 A32 1.82190 0.00685 0.05286 0.00000 0.05295 1.87486 A33 1.82254 0.00668 0.04800 0.00000 0.04807 1.87060 A34 2.05359 -0.00502 -0.10238 0.00000 -0.10332 1.95026 A35 3.87549 0.00183 -0.04952 0.00000 -0.05037 3.82512 A36 3.87612 0.00166 -0.05438 0.00000 -0.05526 3.82087 A37 3.99093 0.01698 0.07521 0.00000 0.07372 4.06465 A38 3.99323 0.01697 0.07660 0.00000 0.07506 4.06830 D1 0.01594 -0.00200 0.02359 0.00000 0.02361 0.03954 D2 3.08020 -0.00110 0.01932 0.00000 0.01925 3.09945 D3 3.07958 -0.00105 0.02002 0.00000 0.01996 3.09953 D4 -0.13935 -0.00015 0.01574 0.00000 0.01560 -0.12374 D5 -0.01344 0.00134 -0.01522 0.00000 -0.01526 -0.02871 D6 3.12491 0.00074 -0.00987 0.00000 -0.01001 3.11491 D7 -3.06953 0.00142 -0.01190 0.00000 -0.01186 -3.08139 D8 0.06883 0.00082 -0.00656 0.00000 -0.00661 0.06223 D9 -1.93453 -0.00068 0.02963 0.00000 0.02987 -1.90466 D10 0.10617 -0.00090 -0.01639 0.00000 -0.01663 0.08954 D11 2.36895 -0.00135 -0.01055 0.00000 -0.01029 2.35866 D12 1.12647 -0.00118 0.02526 0.00000 0.02543 1.15190 D13 -3.11601 -0.00140 -0.02077 0.00000 -0.02107 -3.13708 D14 -0.85323 -0.00184 -0.01493 0.00000 -0.01473 -0.86796 D15 -0.01324 0.00133 -0.01544 0.00000 -0.01549 -0.02874 D16 3.12509 0.00072 -0.01009 0.00000 -0.01023 3.11486 D17 -3.06995 0.00143 -0.01141 0.00000 -0.01137 -3.08132 D18 0.06839 0.00083 -0.00606 0.00000 -0.00611 0.06228 D19 -1.93148 -0.00090 0.02899 0.00000 0.02926 -1.90222 D20 0.10531 -0.00083 -0.01528 0.00000 -0.01551 0.08980 D21 2.36443 -0.00113 -0.00750 0.00000 -0.00727 2.35716 D22 1.12999 -0.00140 0.02401 0.00000 0.02422 1.15421 D23 -3.11640 -0.00133 -0.02026 0.00000 -0.02055 -3.13694 D24 -0.85728 -0.00163 -0.01248 0.00000 -0.01231 -0.86959 D25 0.00798 0.00006 0.00029 0.00000 0.00023 0.00820 D26 -3.13949 -0.00030 0.00419 0.00000 0.00414 -3.13535 D27 -3.13019 0.00066 -0.00512 0.00000 -0.00521 -3.13540 D28 0.00553 0.00031 -0.00121 0.00000 -0.00130 0.00423 D29 -0.00543 -0.00069 0.00791 0.00000 0.00779 0.00236 D30 -3.14113 -0.00034 0.00395 0.00000 0.00386 -3.13727 D31 -3.14123 -0.00033 0.00406 0.00000 0.00398 -3.13725 D32 0.00625 0.00002 0.00010 0.00000 0.00005 0.00631 D33 0.00815 0.00005 0.00008 0.00000 0.00001 0.00816 D34 -3.13004 0.00066 -0.00532 0.00000 -0.00542 -3.13546 D35 -3.13941 -0.00030 0.00410 0.00000 0.00404 -3.13537 D36 0.00558 0.00031 -0.00130 0.00000 -0.00138 0.00419 D37 -0.03478 -0.00077 0.00482 0.00000 0.00480 -0.02998 D38 -2.11576 0.00435 -0.01687 0.00000 -0.01585 -2.13160 D39 1.99957 -0.00164 -0.04107 0.00000 -0.04169 1.95788 D40 -0.08141 0.00348 -0.06276 0.00000 -0.06234 -0.14374 D41 -2.29324 0.00064 -0.03062 0.00000 -0.03090 -2.32413 D42 1.90897 0.00576 -0.05230 0.00000 -0.05155 1.85742 D43 -0.03364 -0.00084 0.00325 0.00000 0.00325 -0.03038 D44 -2.11698 0.00441 -0.01483 0.00000 -0.01383 -2.13082 D45 2.00150 -0.00176 -0.04352 0.00000 -0.04410 1.95740 D46 -0.08185 0.00349 -0.06160 0.00000 -0.06119 -0.14304 D47 -2.29325 0.00070 -0.03119 0.00000 -0.03145 -2.32470 D48 1.90659 0.00595 -0.04927 0.00000 -0.04854 1.85805 Item Value Threshold Converged? Maximum Force 0.105818 0.000450 NO RMS Force 0.016609 0.000300 NO Maximum Displacement 0.166359 0.001800 NO RMS Displacement 0.045851 0.001200 NO Predicted change in Energy=-5.473638D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.082205 -0.163686 0.111836 2 6 0 -3.684250 -0.163405 -0.112219 3 6 0 -3.000005 1.017596 -0.197915 4 6 0 -3.692634 2.225084 -0.097703 5 6 0 -5.075419 2.224635 0.098856 6 6 0 -5.767300 1.016632 0.198323 7 6 0 -5.727822 -1.505716 0.130807 8 6 0 -3.038005 -1.504886 -0.131932 9 1 0 -1.923111 1.012833 -0.345137 10 1 0 -3.142470 3.165316 -0.172657 11 1 0 -5.626134 3.164506 0.174401 12 1 0 -6.844193 1.011002 0.345593 13 1 0 -6.344249 -1.593235 -0.803437 14 1 0 -2.423562 -1.594820 0.802547 15 16 0 -4.384870 -2.638512 -0.000911 16 8 0 -4.616859 -3.448937 -1.170705 17 8 0 -4.149555 -3.445533 1.169444 18 1 0 -2.316174 -1.719053 -0.925194 19 1 0 -6.450711 -1.718413 0.924287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415796 0.000000 3 C 2.413903 1.367589 0.000000 4 C 2.771468 2.388548 1.395638 0.000000 5 C 2.388366 2.771757 2.419165 1.396685 0.000000 6 C 1.367474 2.414129 2.795519 2.419137 1.395659 7 C 1.489371 2.457040 3.730435 4.255946 3.787106 8 C 2.457029 1.489158 2.523631 3.787135 4.256013 9 H 3.401896 2.130586 1.086921 2.159164 3.406265 10 H 3.863387 3.373064 2.152588 1.091941 2.166770 11 H 3.372927 3.863684 3.412389 2.166789 1.091949 12 H 2.130525 3.402068 3.882426 3.406292 2.159247 13 H 2.115204 3.098029 4.285681 4.701986 4.123129 14 H 3.097354 2.115438 2.856208 4.124640 4.702739 15 S 2.573665 2.574764 3.914561 4.913565 4.912943 16 O 3.557293 3.575593 4.848758 5.848080 5.831936 17 O 3.571959 3.554087 4.807354 5.828408 5.844158 18 H 3.338491 2.225443 2.913040 4.258591 4.920852 19 H 2.224873 3.338517 4.544497 4.919615 4.256805 6 7 8 9 10 6 C 0.000000 7 C 2.523561 0.000000 8 C 3.730438 2.702618 0.000000 9 H 3.882416 4.587531 2.761767 0.000000 10 H 3.412360 5.347399 4.671548 2.479873 0.000000 11 H 2.152640 4.671532 5.347474 4.314163 2.507796 12 H 1.086931 2.761574 4.587460 4.969322 4.314209 13 H 2.854435 1.122698 3.374903 5.152483 5.770015 14 H 4.285481 3.373026 1.121998 2.892660 4.911898 15 S 3.912912 1.761844 1.765310 4.417134 5.937800 16 O 4.810308 2.589262 2.711302 5.276858 6.849690 17 O 4.844697 2.707874 2.587515 5.208458 6.820467 18 H 4.544945 3.577708 1.093696 2.820312 5.010602 19 H 2.911107 1.094266 3.578792 5.437858 5.999879 11 12 13 14 15 11 H 0.000000 12 H 2.480030 0.000000 13 H 4.909985 2.890028 0.000000 14 H 5.770807 5.151805 4.236858 0.000000 15 S 5.936875 4.414441 2.361317 2.362534 0.000000 16 O 6.823897 5.210685 2.561717 3.484541 1.441883 17 O 6.845656 5.272619 3.484243 2.557108 1.440967 18 H 6.001174 5.437928 4.031878 1.735527 2.445242 19 H 5.008507 2.817698 1.735521 4.030883 2.443414 16 17 18 19 16 O 0.000000 17 O 2.386353 0.000000 18 H 2.888932 3.275596 0.000000 19 H 3.278219 2.887623 4.529346 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708651 0.705713 -0.049545 2 6 0 -0.708946 -0.706593 0.049796 3 6 0 -1.889962 -1.395699 0.074957 4 6 0 -3.097440 -0.696874 0.036914 5 6 0 -3.096968 0.697886 -0.036383 6 6 0 -1.888954 1.395817 -0.074594 7 6 0 0.633415 1.350427 -0.011720 8 6 0 0.632500 -1.352090 0.011718 9 1 0 -1.885219 -2.481401 0.126205 10 1 0 -4.037681 -1.251482 0.063168 11 1 0 -4.036829 1.253161 -0.062520 12 1 0 -1.883305 2.481522 -0.125894 13 1 0 0.721295 1.881670 0.973424 14 1 0 0.722071 -1.881343 -0.973547 15 16 0 1.766168 0.001047 0.000123 16 8 0 2.577011 0.128474 1.185585 17 8 0 2.572770 -0.129699 -1.186757 18 1 0 0.846892 -2.141360 0.737845 19 1 0 0.845884 2.140754 -0.738121 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5918885 0.6831676 0.6029541 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1710754593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007323 0.000056 -0.000005 Ang= 0.84 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 -0.016297 -0.000141 0.000032 Ang= -1.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.921753331824E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9973 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000515264 -0.020064523 -0.001143257 2 6 -0.000326092 -0.019984583 0.001117447 3 6 0.016988944 0.013037499 -0.003677086 4 6 -0.006358278 0.011803778 0.000902805 5 6 0.006334015 0.011805758 -0.000893699 6 6 -0.017038604 0.013114812 0.003687095 7 6 0.001649087 0.000769505 -0.012925944 8 6 -0.003047885 0.000092379 0.012691265 9 1 0.002746165 0.001355152 -0.000701238 10 1 -0.001518345 -0.000365456 0.000163488 11 1 0.001521492 -0.000374879 -0.000163153 12 1 -0.002736391 0.001371863 0.000702437 13 1 -0.004291591 -0.000836630 0.002098384 14 1 0.004418056 -0.000815311 -0.001953197 15 16 0.001210764 -0.027615104 -0.000519728 16 8 0.001254574 0.005536967 -0.016565357 17 8 -0.001430368 0.004888063 0.017254764 18 1 -0.000627475 0.003165384 -0.006092200 19 1 0.000736668 0.003115326 0.006017175 ------------------------------------------------------------------- Cartesian Forces: Max 0.027615104 RMS 0.008393158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028744881 RMS 0.005486419 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 -- RFO/linear search Update second derivatives using D2CorX and points 19 18 20 ITU= 0 -1 1 1 0 -1 1 0 0 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01749 0.01778 0.01958 0.02086 0.02128 Eigenvalues --- 0.02134 0.02186 0.02222 0.02241 0.03408 Eigenvalues --- 0.04030 0.05058 0.05950 0.06516 0.07676 Eigenvalues --- 0.08250 0.08655 0.10191 0.10604 0.11293 Eigenvalues --- 0.13040 0.13280 0.14905 0.16000 0.16000 Eigenvalues --- 0.16448 0.20938 0.22000 0.22828 0.24062 Eigenvalues --- 0.24576 0.28287 0.33654 0.33744 0.33804 Eigenvalues --- 0.34314 0.35623 0.37186 0.37199 0.37230 Eigenvalues --- 0.37230 0.39467 0.41358 0.41891 0.44516 Eigenvalues --- 0.47665 0.50601 0.64061 0.72823 0.75743 Eigenvalues --- 2.12376 RFO step: Lambda=-1.05629854D-02 EMin= 1.74886375D-02 Quartic linear search produced a step of -0.00238. Iteration 1 RMS(Cart)= 0.03290378 RMS(Int)= 0.00107947 Iteration 2 RMS(Cart)= 0.00133618 RMS(Int)= 0.00036554 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00036554 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67547 0.00964 0.00018 -0.00102 -0.00083 2.67464 R2 2.58415 0.02874 0.00004 0.04404 0.04406 2.62821 R3 2.81450 0.00436 0.00001 0.00066 0.00067 2.81517 R4 2.58437 0.02865 0.00004 0.04391 0.04392 2.62829 R5 2.81410 0.00433 0.00001 0.00049 0.00049 2.81459 R6 2.63737 0.01370 0.00001 0.03125 0.03129 2.66866 R7 2.05398 0.00281 -0.00001 0.00084 0.00083 2.05481 R8 2.63935 -0.00038 -0.00002 -0.00363 -0.00360 2.63575 R9 2.06347 -0.00109 -0.00001 -0.00332 -0.00333 2.06014 R10 2.63741 0.01367 0.00001 0.03124 0.03127 2.66869 R11 2.06348 -0.00110 -0.00001 -0.00337 -0.00338 2.06010 R12 2.05400 0.00280 -0.00001 0.00076 0.00074 2.05474 R13 2.12159 0.00068 -0.00001 0.00499 0.00498 2.12657 R14 3.32940 0.00849 0.00004 0.04659 0.04661 3.37601 R15 2.06786 0.00327 -0.00001 0.01063 0.01062 2.07848 R16 2.12027 0.00086 -0.00001 0.00530 0.00528 2.12555 R17 3.33595 0.00735 0.00004 0.04557 0.04560 3.38155 R18 2.06679 0.00338 -0.00001 0.01075 0.01074 2.07753 R19 2.72476 0.01013 0.00005 -0.00416 -0.00411 2.72065 R20 2.72303 0.01104 0.00005 -0.00389 -0.00384 2.71919 A1 2.09962 -0.00267 -0.00001 -0.00056 -0.00074 2.09888 A2 2.01553 -0.00173 0.00001 -0.00532 -0.00536 2.01017 A3 2.16491 0.00440 0.00000 0.00678 0.00693 2.17184 A4 2.09915 -0.00267 -0.00001 -0.00029 -0.00046 2.09869 A5 2.01575 -0.00167 0.00001 -0.00544 -0.00549 2.01026 A6 2.16515 0.00434 0.00000 0.00661 0.00676 2.17191 A7 2.08787 -0.00021 -0.00002 -0.00167 -0.00183 2.08604 A8 2.09488 0.00151 0.00006 0.00914 0.00925 2.10413 A9 2.10043 -0.00130 -0.00003 -0.00745 -0.00743 2.09300 A10 2.09575 0.00291 0.00004 0.00265 0.00263 2.09838 A11 2.08289 -0.00029 -0.00004 0.00862 0.00859 2.09149 A12 2.10454 -0.00262 0.00001 -0.01128 -0.01126 2.09329 A13 2.09568 0.00291 0.00004 0.00270 0.00269 2.09837 A14 2.10457 -0.00261 0.00001 -0.01130 -0.01127 2.09329 A15 2.08294 -0.00029 -0.00004 0.00858 0.00856 2.09149 A16 2.08773 -0.00022 -0.00002 -0.00160 -0.00176 2.08597 A17 2.09493 0.00153 0.00006 0.00917 0.00928 2.10421 A18 2.10052 -0.00131 -0.00003 -0.00755 -0.00753 2.09299 A19 1.87303 -0.00049 -0.00001 0.01833 0.01739 1.89042 A20 1.82139 0.00316 -0.00006 0.02642 0.02574 1.84713 A21 2.06093 -0.00339 0.00006 -0.04416 -0.04371 2.01722 A22 1.88198 0.00172 -0.00002 0.02167 0.02115 1.90312 A23 1.79829 0.00016 0.00001 -0.00075 -0.00050 1.79779 A24 2.01838 -0.00087 0.00001 -0.01439 -0.01441 2.00396 A25 1.87427 -0.00055 -0.00002 0.01817 0.01723 1.89150 A26 1.81976 0.00342 -0.00006 0.02675 0.02607 1.84584 A27 2.06283 -0.00354 0.00006 -0.04456 -0.04410 2.01872 A28 1.88025 0.00167 -0.00001 0.02119 0.02068 1.90092 A29 1.79975 0.00018 0.00001 -0.00089 -0.00067 1.79908 A30 2.01710 -0.00091 0.00001 -0.01357 -0.01357 2.00353 A31 1.74591 -0.00334 0.00010 -0.04451 -0.04327 1.70264 A32 1.87486 -0.00283 0.00006 0.03209 0.03210 1.90695 A33 1.87060 -0.00247 0.00005 0.03086 0.03086 1.90147 A34 1.95026 0.01026 -0.00011 0.05779 0.05682 2.00708 A35 3.82512 0.00743 -0.00005 0.08988 0.08892 3.91404 A36 3.82087 0.00780 -0.00006 0.08865 0.08768 3.90855 A37 4.06465 -0.00291 0.00009 -0.00446 -0.00568 4.05897 A38 4.06830 -0.00315 0.00009 -0.00394 -0.00516 4.06313 D1 0.03954 -0.00172 0.00003 -0.04326 -0.04308 -0.00354 D2 3.09945 -0.00152 0.00002 -0.03150 -0.03145 3.06800 D3 3.09953 -0.00152 0.00002 -0.03122 -0.03118 3.06835 D4 -0.12374 -0.00132 0.00002 -0.01947 -0.01955 -0.14329 D5 -0.02871 0.00104 -0.00002 0.02844 0.02845 -0.00026 D6 3.11491 0.00056 -0.00001 0.01981 0.01978 3.13469 D7 -3.08139 0.00116 -0.00001 0.01596 0.01603 -3.06535 D8 0.06223 0.00069 -0.00001 0.00733 0.00736 0.06959 D9 -1.90466 -0.00205 0.00003 -0.02903 -0.02908 -1.93374 D10 0.08954 0.00113 -0.00002 0.01523 0.01546 0.10501 D11 2.35866 0.00015 -0.00001 -0.01505 -0.01482 2.34384 D12 1.15190 -0.00223 0.00003 -0.01691 -0.01705 1.13485 D13 -3.13708 0.00095 -0.00002 0.02736 0.02749 -3.10959 D14 -0.86796 -0.00003 -0.00002 -0.00292 -0.00279 -0.87076 D15 -0.02874 0.00104 -0.00002 0.02833 0.02835 -0.00039 D16 3.11486 0.00057 -0.00001 0.01965 0.01963 3.13450 D17 -3.08132 0.00115 -0.00001 0.01614 0.01622 -3.06510 D18 0.06228 0.00068 -0.00001 0.00747 0.00751 0.06979 D19 -1.90222 -0.00212 0.00003 -0.02846 -0.02851 -1.93073 D20 0.08980 0.00110 -0.00002 0.01529 0.01552 0.10533 D21 2.35716 0.00021 -0.00001 -0.01376 -0.01354 2.34361 D22 1.15421 -0.00230 0.00003 -0.01660 -0.01674 1.13748 D23 -3.13694 0.00092 -0.00002 0.02715 0.02729 -3.10965 D24 -0.86959 0.00004 -0.00001 -0.00190 -0.00178 -0.87137 D25 0.00820 0.00001 0.00000 -0.00011 -0.00004 0.00816 D26 -3.13535 -0.00031 0.00000 -0.00725 -0.00721 3.14062 D27 -3.13540 0.00049 -0.00001 0.00861 0.00864 -3.12676 D28 0.00423 0.00017 0.00000 0.00147 0.00147 0.00570 D29 0.00236 -0.00059 0.00001 -0.01446 -0.01438 -0.01202 D30 -3.13727 -0.00027 0.00000 -0.00735 -0.00731 3.13860 D31 -3.13725 -0.00027 0.00000 -0.00725 -0.00722 3.13871 D32 0.00631 0.00005 0.00000 -0.00015 -0.00015 0.00615 D33 0.00816 0.00001 0.00000 -0.00021 -0.00013 0.00803 D34 -3.13546 0.00049 -0.00001 0.00847 0.00850 -3.12696 D35 -3.13537 -0.00030 0.00000 -0.00725 -0.00721 3.14060 D36 0.00419 0.00017 0.00000 0.00143 0.00142 0.00561 D37 -0.02998 -0.00048 0.00001 -0.00512 -0.00522 -0.03520 D38 -2.13160 0.00401 -0.00002 0.05422 0.05488 -2.07672 D39 1.95788 0.00116 -0.00004 0.03707 0.03708 1.99496 D40 -0.14374 0.00565 -0.00007 0.09642 0.09718 -0.04657 D41 -2.32413 0.00202 -0.00003 0.04252 0.04226 -2.28187 D42 1.85742 0.00651 -0.00006 0.10187 0.10236 1.95978 D43 -0.03038 -0.00042 0.00000 -0.00520 -0.00530 -0.03568 D44 -2.13082 0.00393 -0.00002 0.05514 0.05580 -2.07501 D45 1.95740 0.00124 -0.00005 0.03660 0.03660 1.99399 D46 -0.14304 0.00559 -0.00007 0.09694 0.09770 -0.04534 D47 -2.32470 0.00208 -0.00003 0.04200 0.04174 -2.28296 D48 1.85805 0.00643 -0.00006 0.10234 0.10284 1.96089 Item Value Threshold Converged? Maximum Force 0.028745 0.000450 NO RMS Force 0.005486 0.000300 NO Maximum Displacement 0.160793 0.001800 NO RMS Displacement 0.033282 0.001200 NO Predicted change in Energy=-5.897581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.082861 -0.174906 0.107183 2 6 0 -3.683953 -0.174615 -0.107980 3 6 0 -2.992002 1.027027 -0.216032 4 6 0 -3.695366 2.246997 -0.109982 5 6 0 -5.072481 2.246630 0.111308 6 6 0 -5.775348 1.026273 0.216373 7 6 0 -5.723629 -1.519784 0.107740 8 6 0 -3.042746 -1.518944 -0.109326 9 1 0 -1.916307 1.033185 -0.374766 10 1 0 -3.157935 3.191858 -0.192996 11 1 0 -5.610270 3.191189 0.195186 12 1 0 -6.850981 1.031868 0.375287 13 1 0 -6.364714 -1.606389 -0.813065 14 1 0 -2.404108 -1.608097 0.812276 15 16 0 -4.384813 -2.697619 -0.001299 16 8 0 -4.531770 -3.473540 -1.205087 17 8 0 -4.233717 -3.468438 1.204329 18 1 0 -2.329779 -1.705591 -0.925094 19 1 0 -6.436745 -1.705697 0.924227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415358 0.000000 3 C 2.433270 1.390833 0.000000 4 C 2.799628 2.421639 1.412194 0.000000 5 C 2.421562 2.799736 2.433716 1.394781 0.000000 6 C 1.390788 2.433365 2.816733 2.433721 1.412208 7 C 1.489725 2.452813 3.748715 4.283677 3.822287 8 C 2.452628 1.489419 2.548712 3.822070 4.283462 9 H 3.423276 2.157436 1.087361 2.169907 3.416160 10 H 3.889800 3.408381 2.171303 1.090177 2.156743 11 H 3.408299 3.889890 3.421700 2.156730 1.090159 12 H 2.157414 3.423334 3.904024 3.416128 2.169884 13 H 2.130528 3.119872 4.320477 4.740077 4.167744 14 H 3.118800 2.130668 2.889103 4.168891 4.740305 15 S 2.619756 2.620713 3.982339 4.993634 4.993112 16 O 3.592594 3.578455 4.858417 5.884162 5.894540 17 O 3.573811 3.587989 4.875294 5.889264 5.878794 18 H 3.314823 2.201216 2.899743 4.260538 4.921036 19 H 2.200883 3.314744 4.542491 4.920217 4.259453 6 7 8 9 10 6 C 0.000000 7 C 2.548898 0.000000 8 C 3.748509 2.689657 0.000000 9 H 3.904060 4.609356 2.802265 0.000000 10 H 3.421723 5.373341 4.712953 2.496907 0.000000 11 H 2.171305 4.713148 5.373106 4.315923 2.482868 12 H 1.087324 2.802397 4.609137 4.991351 4.315911 13 H 2.887560 1.125332 3.396817 5.191126 5.804403 14 H 4.319753 3.394612 1.124792 2.936561 4.961693 15 S 3.980997 1.786509 1.789438 4.489087 6.018963 16 O 4.880097 2.638409 2.690414 5.276424 6.880354 17 O 4.853360 2.686931 2.635266 5.303635 6.889802 18 H 4.542903 3.552393 1.099380 2.823954 5.020639 19 H 2.898648 1.099886 3.552793 5.442722 5.998735 11 12 13 14 15 11 H 0.000000 12 H 2.496892 0.000000 13 H 4.960092 2.934116 0.000000 14 H 5.804604 5.189900 4.281138 0.000000 15 S 6.018174 4.486968 2.402032 2.402531 0.000000 16 O 6.895110 5.308015 2.645679 3.475137 1.439706 17 O 6.874875 5.271635 3.475379 2.638569 1.438934 18 H 5.999592 5.442972 4.037709 1.741690 2.461846 19 H 5.019368 2.822621 1.741618 4.035372 2.459864 16 17 18 19 16 O 0.000000 17 O 2.427786 0.000000 18 H 2.837746 3.356643 0.000000 19 H 3.359787 2.835321 4.504127 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710629 0.706935 -0.025034 2 6 0 -0.710835 -0.707515 0.025661 3 6 0 -1.912435 -1.407397 0.052835 4 6 0 -3.132446 -0.696523 0.029957 5 6 0 -3.132166 0.696997 -0.029363 6 6 0 -1.911850 1.407373 -0.052306 7 6 0 0.634250 1.343464 0.048533 8 6 0 0.633493 -1.344450 -0.048259 9 1 0 -1.918531 -2.494261 0.085149 10 1 0 -4.077274 -1.240008 0.050165 11 1 0 -4.076758 1.240854 -0.049624 12 1 0 -1.917508 2.494197 -0.084801 13 1 0 0.721231 1.872893 1.037731 14 1 0 0.722270 -1.871348 -1.038034 15 16 0 1.812127 0.001116 0.000354 16 8 0 2.588536 0.006840 1.212752 17 8 0 2.582456 -0.008435 -1.214979 18 1 0 0.820470 -2.147607 0.678801 19 1 0 0.819833 2.146869 -0.679373 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5659122 0.6675130 0.5923066 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 340.4950184817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 -0.020594 -0.000044 -0.000015 Ang= -2.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.981346756641E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-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 -0.005808019 -0.000506072 -0.001229647 2 6 0.005905005 -0.000458981 0.001239365 3 6 -0.002875492 0.007001242 0.000372619 4 6 0.000979733 -0.006166886 0.000231567 5 6 -0.000978634 -0.006173239 -0.000234647 6 6 0.002864641 0.007004974 -0.000378937 7 6 -0.000485270 -0.004206899 -0.011450817 8 6 -0.000615961 -0.004751807 0.011118651 9 1 0.000199160 0.000136156 -0.000322276 10 1 0.000189613 -0.001272683 -0.000262556 11 1 -0.000193603 -0.001269533 0.000261618 12 1 -0.000212862 0.000143278 0.000324438 13 1 -0.000035611 -0.000326522 0.004217212 14 1 0.000169534 -0.000292738 -0.004103751 15 16 0.001102065 0.003925357 -0.000336139 16 8 0.000051367 0.002546867 -0.010391304 17 8 -0.000342250 0.001885901 0.011003208 18 1 -0.002011603 0.001401459 -0.003627565 19 1 0.002098186 0.001380125 0.003568961 ------------------------------------------------------------------- Cartesian Forces: Max 0.011450817 RMS 0.003959336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008172980 RMS 0.002278241 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 -- RFO/linear search Update second derivatives using D2CorX and points 19 18 20 21 DE= -5.96D-03 DEPred=-5.90D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 1.6971D+00 9.7657D-01 Trust test= 1.01D+00 RLast= 3.26D-01 DXMaxT set to 1.01D+00 ITU= 1 0 -1 1 1 0 -1 1 0 0 0 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01748 0.01797 0.01872 0.02085 0.02128 Eigenvalues --- 0.02133 0.02188 0.02221 0.02241 0.03089 Eigenvalues --- 0.03396 0.05125 0.05941 0.06614 0.07617 Eigenvalues --- 0.08202 0.08581 0.10313 0.10856 0.11226 Eigenvalues --- 0.12969 0.13263 0.15999 0.16000 0.16098 Eigenvalues --- 0.16504 0.20786 0.22000 0.22930 0.24055 Eigenvalues --- 0.24598 0.30608 0.33654 0.33753 0.33804 Eigenvalues --- 0.34628 0.35725 0.37142 0.37191 0.37230 Eigenvalues --- 0.37230 0.40602 0.41167 0.41925 0.47667 Eigenvalues --- 0.48643 0.52856 0.68806 0.70175 0.74463 Eigenvalues --- 2.12372 RFO step: Lambda=-3.39403189D-03 EMin= 1.74797816D-02 Quartic linear search produced a step of 0.18187. Iteration 1 RMS(Cart)= 0.02730504 RMS(Int)= 0.00084159 Iteration 2 RMS(Cart)= 0.00088752 RMS(Int)= 0.00025016 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00025016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67464 0.00485 -0.00015 0.00265 0.00267 2.67731 R2 2.62821 -0.00050 0.00801 -0.00694 0.00107 2.62928 R3 2.81517 -0.00077 0.00012 -0.00174 -0.00156 2.81361 R4 2.62829 -0.00052 0.00799 -0.00692 0.00107 2.62937 R5 2.81459 -0.00071 0.00009 -0.00179 -0.00164 2.81295 R6 2.66866 -0.00750 0.00569 -0.01935 -0.01366 2.65500 R7 2.05481 0.00024 0.00015 0.00205 0.00220 2.05701 R8 2.63575 -0.00098 -0.00065 0.00001 -0.00065 2.63511 R9 2.06014 -0.00099 -0.00061 -0.00184 -0.00244 2.05769 R10 2.66869 -0.00751 0.00569 -0.01932 -0.01363 2.65505 R11 2.06010 -0.00098 -0.00062 -0.00183 -0.00244 2.05766 R12 2.05474 0.00026 0.00013 0.00207 0.00221 2.05695 R13 2.12657 -0.00341 0.00091 -0.00857 -0.00767 2.11890 R14 3.37601 -0.00393 0.00848 -0.02399 -0.01563 3.36039 R15 2.07848 0.00106 0.00193 0.00355 0.00548 2.08396 R16 2.12555 -0.00324 0.00096 -0.00795 -0.00699 2.11856 R17 3.38155 -0.00477 0.00829 -0.02729 -0.01912 3.36243 R18 2.07753 0.00115 0.00195 0.00395 0.00590 2.08343 R19 2.72065 0.00731 -0.00075 0.00764 0.00689 2.72754 R20 2.71919 0.00817 -0.00070 0.00814 0.00744 2.72663 A1 2.09888 -0.00089 -0.00013 -0.00040 -0.00082 2.09806 A2 2.01017 -0.00038 -0.00098 -0.00106 -0.00187 2.00830 A3 2.17184 0.00128 0.00126 0.00307 0.00411 2.17594 A4 2.09869 -0.00092 -0.00008 -0.00055 -0.00093 2.09776 A5 2.01026 -0.00034 -0.00100 -0.00103 -0.00186 2.00840 A6 2.17191 0.00128 0.00123 0.00323 0.00424 2.17614 A7 2.08604 -0.00099 -0.00033 -0.00236 -0.00274 2.08330 A8 2.10413 0.00063 0.00168 -0.00299 -0.00129 2.10283 A9 2.09300 0.00035 -0.00135 0.00536 0.00403 2.09703 A10 2.09838 0.00190 0.00048 0.00283 0.00326 2.10164 A11 2.09149 -0.00181 0.00156 -0.00588 -0.00430 2.08719 A12 2.09329 -0.00009 -0.00205 0.00307 0.00104 2.09433 A13 2.09837 0.00190 0.00049 0.00280 0.00325 2.10161 A14 2.09329 -0.00009 -0.00205 0.00309 0.00106 2.09435 A15 2.09149 -0.00181 0.00156 -0.00588 -0.00430 2.08719 A16 2.08597 -0.00100 -0.00032 -0.00243 -0.00279 2.08318 A17 2.10421 0.00065 0.00169 -0.00288 -0.00118 2.10303 A18 2.09299 0.00035 -0.00137 0.00532 0.00396 2.09695 A19 1.89042 0.00089 0.00316 0.01870 0.02148 1.91190 A20 1.84713 -0.00176 0.00468 -0.00545 -0.00143 1.84570 A21 2.01722 -0.00062 -0.00795 -0.02421 -0.03241 1.98481 A22 1.90312 0.00142 0.00385 0.02618 0.02977 1.93289 A23 1.79779 0.00018 -0.00009 0.00270 0.00297 1.80076 A24 2.00396 0.00022 -0.00262 -0.01209 -0.01528 1.98869 A25 1.89150 0.00084 0.00313 0.01847 0.02121 1.91271 A26 1.84584 -0.00158 0.00474 -0.00456 -0.00047 1.84537 A27 2.01872 -0.00073 -0.00802 -0.02446 -0.03271 1.98602 A28 1.90092 0.00139 0.00376 0.02595 0.02944 1.93036 A29 1.79908 0.00019 -0.00012 0.00241 0.00264 1.80172 A30 2.00353 0.00021 -0.00247 -0.01202 -0.01502 1.98851 A31 1.70264 0.00403 -0.00787 0.01411 0.00711 1.70975 A32 1.90695 -0.00443 0.00584 0.01084 0.01702 1.92398 A33 1.90147 -0.00398 0.00561 0.01353 0.01945 1.92092 A34 2.00708 0.00739 0.01033 0.04031 0.05036 2.05744 A35 3.91404 0.00296 0.01617 0.05115 0.06738 3.98142 A36 3.90855 0.00341 0.01595 0.05384 0.06981 3.97836 A37 4.05897 0.00046 -0.00103 0.01643 0.01440 4.07338 A38 4.06313 0.00018 -0.00094 0.01542 0.01344 4.07657 D1 -0.00354 -0.00091 -0.00784 -0.03292 -0.04066 -0.04421 D2 3.06800 -0.00062 -0.00572 -0.00797 -0.01367 3.05433 D3 3.06835 -0.00065 -0.00567 -0.00844 -0.01409 3.05426 D4 -0.14329 -0.00036 -0.00356 0.01651 0.01291 -0.13039 D5 -0.00026 0.00060 0.00517 0.02229 0.02741 0.02715 D6 3.13469 0.00045 0.00360 0.02347 0.02704 -3.12145 D7 -3.06535 0.00040 0.00292 -0.00439 -0.00159 -3.06694 D8 0.06959 0.00025 0.00134 -0.00322 -0.00195 0.06764 D9 -1.93374 -0.00098 -0.00529 -0.04858 -0.05402 -1.98777 D10 0.10501 0.00019 0.00281 -0.01195 -0.00911 0.09589 D11 2.34384 -0.00145 -0.00270 -0.05049 -0.05286 2.29098 D12 1.13485 -0.00081 -0.00310 -0.02310 -0.02634 1.10851 D13 -3.10959 0.00036 0.00500 0.01353 0.01858 -3.09101 D14 -0.87076 -0.00128 -0.00051 -0.02501 -0.02518 -0.89593 D15 -0.00039 0.00061 0.00516 0.02247 0.02757 0.02718 D16 3.13450 0.00046 0.00357 0.02362 0.02717 -3.12152 D17 -3.06510 0.00038 0.00295 -0.00472 -0.00188 -3.06698 D18 0.06979 0.00023 0.00137 -0.00357 -0.00228 0.06751 D19 -1.93073 -0.00105 -0.00518 -0.04917 -0.05452 -1.98525 D20 0.10533 0.00015 0.00282 -0.01253 -0.00968 0.09565 D21 2.34361 -0.00143 -0.00246 -0.05040 -0.05256 2.29105 D22 1.13748 -0.00086 -0.00304 -0.02321 -0.02640 1.11108 D23 -3.10965 0.00034 0.00496 0.01343 0.01845 -3.09120 D24 -0.87137 -0.00124 -0.00032 -0.02444 -0.02443 -0.89580 D25 0.00816 -0.00003 -0.00001 -0.00197 -0.00199 0.00617 D26 3.14062 -0.00008 -0.00131 -0.00048 -0.00179 3.13884 D27 -3.12676 0.00011 0.00157 -0.00309 -0.00157 -3.12834 D28 0.00570 0.00007 0.00027 -0.00160 -0.00137 0.00432 D29 -0.01202 -0.00029 -0.00261 -0.00852 -0.01111 -0.02313 D30 3.13860 -0.00023 -0.00133 -0.00985 -0.01118 3.12742 D31 3.13871 -0.00024 -0.00131 -0.00997 -0.01129 3.12743 D32 0.00615 -0.00018 -0.00003 -0.01129 -0.01136 -0.00520 D33 0.00803 -0.00002 -0.00002 -0.00179 -0.00182 0.00621 D34 -3.12696 0.00012 0.00155 -0.00293 -0.00144 -3.12840 D35 3.14060 -0.00007 -0.00131 -0.00042 -0.00173 3.13888 D36 0.00561 0.00007 0.00026 -0.00156 -0.00134 0.00427 D37 -0.03520 -0.00016 -0.00095 0.00361 0.00266 -0.03253 D38 -2.07672 0.00157 0.00998 0.04148 0.05146 -2.02526 D39 1.99496 0.00064 0.00674 0.03528 0.04227 2.03723 D40 -0.04657 0.00237 0.01767 0.07315 0.09107 0.04450 D41 -2.28187 0.00195 0.00769 0.04902 0.05664 -2.22523 D42 1.95978 0.00368 0.01862 0.08689 0.10544 2.06522 D43 -0.03568 -0.00009 -0.00096 0.00444 0.00348 -0.03220 D44 -2.07501 0.00145 0.01015 0.04067 0.05078 -2.02423 D45 1.99399 0.00073 0.00666 0.03610 0.04301 2.03700 D46 -0.04534 0.00227 0.01777 0.07232 0.09031 0.04497 D47 -2.28296 0.00202 0.00759 0.04935 0.05689 -2.22607 D48 1.96089 0.00356 0.01870 0.08557 0.10420 2.06509 Item Value Threshold Converged? Maximum Force 0.008173 0.000450 NO RMS Force 0.002278 0.000300 NO Maximum Displacement 0.143204 0.001800 NO RMS Displacement 0.027512 0.001200 NO Predicted change in Energy=-1.869968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.085567 -0.178277 0.094410 2 6 0 -3.681504 -0.178152 -0.094925 3 6 0 -2.991636 1.024264 -0.214393 4 6 0 -3.695912 2.235685 -0.112479 5 6 0 -5.071899 2.235446 0.113614 6 6 0 -5.775877 1.023752 0.214691 7 6 0 -5.722408 -1.524103 0.091163 8 6 0 -3.044567 -1.523545 -0.092649 9 1 0 -1.915585 1.029565 -0.378617 10 1 0 -3.159245 3.178814 -0.202837 11 1 0 -5.608797 3.178361 0.204630 12 1 0 -6.851889 1.028742 0.378969 13 1 0 -6.394276 -1.618995 -0.801497 14 1 0 -2.374592 -1.620748 0.800961 15 16 0 -4.383974 -2.691260 -0.000918 16 8 0 -4.455990 -3.437134 -1.234510 17 8 0 -4.309001 -3.434426 1.233572 18 1 0 -2.360560 -1.693219 -0.940505 19 1 0 -6.406247 -1.693364 0.939603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416771 0.000000 3 C 2.434340 1.391401 0.000000 4 C 2.793054 2.413944 1.404967 0.000000 5 C 2.413838 2.793232 2.429413 1.394438 0.000000 6 C 1.391355 2.434509 2.817111 2.429419 1.404993 7 C 1.488901 2.451836 3.747620 4.275998 3.815479 8 C 2.451616 1.488549 2.551265 3.815292 4.275821 9 H 3.425116 2.158132 1.088523 2.166822 3.414492 10 H 3.881897 3.399062 2.161090 1.088884 2.155998 11 H 3.398961 3.882058 3.415443 2.155998 1.088867 12 H 2.158185 3.425275 3.905593 3.414443 2.166775 13 H 2.142672 3.151889 4.348502 4.755467 4.176461 14 H 3.151083 2.142829 2.899616 4.177599 4.755854 15 S 2.610825 2.611133 3.973575 4.976009 4.975821 16 O 3.575269 3.538283 4.805106 5.832456 5.863016 17 O 3.535994 3.572391 4.869494 5.859854 5.829560 18 H 3.285081 2.180671 2.882743 4.231439 4.888449 19 H 2.180375 3.284865 4.514065 4.887762 4.230637 6 7 8 9 10 6 C 0.000000 7 C 2.551408 0.000000 8 C 3.747431 2.684142 0.000000 9 H 3.905625 4.608016 2.806198 0.000000 10 H 3.415463 5.364109 4.705048 2.489349 0.000000 11 H 2.161101 4.705205 5.363915 4.312460 2.483210 12 H 1.088492 2.806346 4.607852 4.994100 4.312416 13 H 2.898131 1.121274 3.425220 5.220380 5.817456 14 H 4.348084 3.423598 1.121095 2.937048 4.965791 15 S 3.973059 1.778241 1.779322 4.481087 5.999875 16 O 4.872554 2.649700 2.637761 5.209377 6.820312 17 O 4.802624 2.636693 2.647475 5.315525 6.864412 18 H 4.514510 3.520647 1.102503 2.815542 4.991869 19 H 2.881940 1.102786 3.520693 5.414618 5.965426 11 12 13 14 15 11 H 0.000000 12 H 2.489284 0.000000 13 H 4.964262 2.934863 0.000000 14 H 5.817830 5.219585 4.327325 0.000000 15 S 5.999575 4.480328 2.414952 2.413840 0.000000 16 O 6.867668 5.318618 2.692598 3.431417 1.443351 17 O 6.817415 5.207350 3.433026 2.686730 1.442873 18 H 5.966127 5.414990 4.036793 1.743030 2.443995 19 H 4.990973 2.814741 1.742729 4.034692 2.443352 16 17 18 19 16 O 0.000000 17 O 2.472456 0.000000 18 H 2.741989 3.399240 0.000000 19 H 3.401618 2.741561 4.461209 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703148 0.708250 0.001977 2 6 0 -0.702993 -0.708516 -0.001617 3 6 0 -1.905264 -1.408464 0.023163 4 6 0 -3.116827 -0.697109 0.018439 5 6 0 -3.116874 0.696848 -0.018206 6 6 0 -1.905321 1.408271 -0.022846 7 6 0 0.642580 1.338984 0.091508 8 6 0 0.642498 -1.338947 -0.090984 9 1 0 -1.910346 -2.496855 0.039352 10 1 0 -4.059844 -1.241267 0.035163 11 1 0 -4.059902 1.240952 -0.034999 12 1 0 -1.910531 2.496629 -0.039092 13 1 0 0.737649 1.883078 1.067305 14 1 0 0.739523 -1.880997 -1.067520 15 16 0 1.809976 0.000708 0.000162 16 8 0 2.556227 -0.095755 1.231854 17 8 0 2.552763 0.094657 -1.233257 18 1 0 0.812547 -2.131987 0.655798 19 1 0 0.811467 2.132006 -0.655974 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5449140 0.6737700 0.5982932 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 340.9649775601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.017023 0.000064 -0.000041 Ang= -1.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.100414699672 A.U. after 16 cycles NFock= 15 Conv=0.31D-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 -0.002386008 -0.000517565 -0.000848713 2 6 0.002381111 -0.000353374 0.000824228 3 6 0.000274308 0.002273678 0.000613658 4 6 0.000978896 -0.001517926 0.000119693 5 6 -0.000983685 -0.001532995 -0.000121229 6 6 -0.000249677 0.002308940 -0.000609792 7 6 -0.004092359 -0.001461881 -0.008314411 8 6 0.003652533 -0.001808153 0.008274020 9 1 -0.000115014 0.000094107 0.000068851 10 1 0.000248804 0.000034387 -0.000183614 11 1 -0.000251300 0.000038664 0.000184276 12 1 0.000105442 0.000087546 -0.000069359 13 1 0.000872477 -0.000016380 0.003060148 14 1 -0.000730438 0.000083073 -0.003036588 15 16 0.000466967 0.002447462 -0.000312300 16 8 -0.001345210 -0.000102765 -0.003581362 17 8 0.001116592 -0.000467418 0.003974363 18 1 -0.000864737 0.000225817 -0.002870899 19 1 0.000921297 0.000184784 0.002829031 ------------------------------------------------------------------- Cartesian Forces: Max 0.008314411 RMS 0.002218376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003699145 RMS 0.001082199 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 21 22 DE= -2.28D-03 DEPred=-1.87D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 1.6971D+00 9.2066D-01 Trust test= 1.22D+00 RLast= 3.07D-01 DXMaxT set to 1.01D+00 ITU= 1 1 0 -1 1 1 0 -1 1 0 0 0 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01397 0.01745 0.01860 0.02085 0.02127 Eigenvalues --- 0.02132 0.02187 0.02230 0.02241 0.03178 Eigenvalues --- 0.03406 0.05158 0.06406 0.06762 0.07567 Eigenvalues --- 0.08165 0.08597 0.10321 0.10994 0.11058 Eigenvalues --- 0.12788 0.13330 0.15999 0.16000 0.16090 Eigenvalues --- 0.16514 0.20806 0.21999 0.23043 0.24065 Eigenvalues --- 0.24631 0.30573 0.33654 0.33804 0.33828 Eigenvalues --- 0.34514 0.35907 0.36495 0.37168 0.37230 Eigenvalues --- 0.37230 0.40841 0.41484 0.41933 0.47664 Eigenvalues --- 0.48152 0.51357 0.68468 0.73324 0.74362 Eigenvalues --- 2.12364 RFO step: Lambda=-1.03177074D-03 EMin= 1.39660508D-02 Quartic linear search produced a step of 0.37407. Iteration 1 RMS(Cart)= 0.02686303 RMS(Int)= 0.00057437 Iteration 2 RMS(Cart)= 0.00056334 RMS(Int)= 0.00017308 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00017308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67731 0.00339 0.00100 0.00475 0.00575 2.68306 R2 2.62928 0.00093 0.00040 0.00735 0.00777 2.63705 R3 2.81361 0.00074 -0.00058 0.00113 0.00054 2.81415 R4 2.62937 0.00092 0.00040 0.00732 0.00773 2.63710 R5 2.81295 0.00085 -0.00061 0.00144 0.00081 2.81376 R6 2.65500 -0.00142 -0.00511 -0.00238 -0.00750 2.64750 R7 2.05701 -0.00012 0.00082 -0.00013 0.00069 2.05770 R8 2.63511 0.00095 -0.00024 0.00373 0.00346 2.63856 R9 2.05769 0.00017 -0.00091 0.00105 0.00014 2.05783 R10 2.65505 -0.00143 -0.00510 -0.00240 -0.00752 2.64754 R11 2.05766 0.00017 -0.00091 0.00107 0.00016 2.05782 R12 2.05695 -0.00011 0.00083 -0.00010 0.00072 2.05767 R13 2.11890 -0.00296 -0.00287 -0.01022 -0.01309 2.10581 R14 3.36039 0.00037 -0.00584 0.00717 0.00134 3.36173 R15 2.08396 0.00158 0.00205 0.00635 0.00840 2.09237 R16 2.11856 -0.00286 -0.00261 -0.00987 -0.01248 2.10608 R17 3.36243 0.00014 -0.00715 0.00662 -0.00050 3.36193 R18 2.08343 0.00164 0.00221 0.00658 0.00879 2.09222 R19 2.72754 0.00318 0.00258 0.00850 0.01107 2.73861 R20 2.72663 0.00370 0.00278 0.00887 0.01165 2.73828 A1 2.09806 -0.00044 -0.00031 -0.00116 -0.00158 2.09648 A2 2.00830 0.00017 -0.00070 0.00281 0.00198 2.01028 A3 2.17594 0.00028 0.00154 -0.00100 0.00034 2.17629 A4 2.09776 -0.00042 -0.00035 -0.00103 -0.00149 2.09627 A5 2.00840 0.00016 -0.00070 0.00268 0.00185 2.01025 A6 2.17614 0.00027 0.00158 -0.00100 0.00038 2.17653 A7 2.08330 -0.00020 -0.00102 0.00005 -0.00096 2.08235 A8 2.10283 0.00020 -0.00048 -0.00036 -0.00086 2.10197 A9 2.09703 0.00001 0.00151 0.00035 0.00184 2.09886 A10 2.10164 0.00063 0.00122 0.00121 0.00240 2.10404 A11 2.08719 -0.00054 -0.00161 -0.00104 -0.00265 2.08454 A12 2.09433 -0.00009 0.00039 -0.00011 0.00028 2.09461 A13 2.10161 0.00063 0.00121 0.00122 0.00241 2.10402 A14 2.09435 -0.00009 0.00040 -0.00012 0.00027 2.09462 A15 2.08719 -0.00054 -0.00161 -0.00104 -0.00265 2.08454 A16 2.08318 -0.00020 -0.00104 0.00010 -0.00092 2.08226 A17 2.10303 0.00019 -0.00044 -0.00044 -0.00090 2.10213 A18 2.09695 0.00001 0.00148 0.00038 0.00184 2.09880 A19 1.91190 0.00091 0.00804 0.01011 0.01794 1.92984 A20 1.84570 -0.00117 -0.00053 -0.00101 -0.00206 1.84364 A21 1.98481 -0.00041 -0.01212 -0.01161 -0.02416 1.96065 A22 1.93289 0.00052 0.01113 0.00963 0.02062 1.95350 A23 1.80076 0.00028 0.00111 0.00656 0.00804 1.80880 A24 1.98869 0.00001 -0.00571 -0.01210 -0.01842 1.97027 A25 1.91271 0.00086 0.00794 0.00957 0.01727 1.92999 A26 1.84537 -0.00114 -0.00018 -0.00092 -0.00162 1.84375 A27 1.98602 -0.00047 -0.01223 -0.01235 -0.02500 1.96101 A28 1.93036 0.00061 0.01101 0.01117 0.02201 1.95237 A29 1.80172 0.00025 0.00099 0.00600 0.00736 1.80908 A30 1.98851 0.00004 -0.00562 -0.01180 -0.01802 1.97049 A31 1.70975 0.00202 0.00266 0.00110 0.00411 1.71386 A32 1.92398 -0.00333 0.00637 -0.02409 -0.01762 1.90635 A33 1.92092 -0.00309 0.00728 -0.02185 -0.01451 1.90641 A34 2.05744 0.00286 0.01884 0.00370 0.02255 2.07999 A35 3.98142 -0.00047 0.02521 -0.02039 0.00493 3.98635 A36 3.97836 -0.00023 0.02611 -0.01815 0.00804 3.98640 A37 4.07338 -0.00026 0.00539 -0.00899 -0.00371 4.06966 A38 4.07657 -0.00048 0.00503 -0.01171 -0.00683 4.06974 D1 -0.04421 -0.00013 -0.01521 0.00997 -0.00515 -0.04936 D2 3.05433 0.00012 -0.00511 0.02586 0.02082 3.07515 D3 3.05426 0.00010 -0.00527 0.02572 0.02053 3.07479 D4 -0.13039 0.00035 0.00483 0.04160 0.04650 -0.08388 D5 0.02715 0.00010 0.01025 -0.00570 0.00449 0.03164 D6 -3.12145 0.00008 0.01012 0.00057 0.01066 -3.11080 D7 -3.06694 -0.00015 -0.00059 -0.02314 -0.02381 -3.09075 D8 0.06764 -0.00017 -0.00073 -0.01687 -0.01765 0.04999 D9 -1.98777 -0.00077 -0.02021 -0.04703 -0.06740 -2.05517 D10 0.09589 -0.00033 -0.00341 -0.03092 -0.03434 0.06155 D11 2.29098 -0.00146 -0.01977 -0.05484 -0.07433 2.21664 D12 1.10851 -0.00054 -0.00985 -0.03048 -0.04044 1.06808 D13 -3.09101 -0.00011 0.00695 -0.01437 -0.00737 -3.09839 D14 -0.89593 -0.00123 -0.00942 -0.03829 -0.04737 -0.94330 D15 0.02718 0.00010 0.01031 -0.00569 0.00457 0.03175 D16 -3.12152 0.00009 0.01016 0.00067 0.01080 -3.11072 D17 -3.06698 -0.00016 -0.00070 -0.02328 -0.02406 -3.09104 D18 0.06751 -0.00018 -0.00085 -0.01693 -0.01782 0.04968 D19 -1.98525 -0.00086 -0.02039 -0.04825 -0.06881 -2.05406 D20 0.09565 -0.00033 -0.00362 -0.03057 -0.03420 0.06145 D21 2.29105 -0.00145 -0.01966 -0.05457 -0.07395 2.21710 D22 1.11108 -0.00062 -0.00987 -0.03155 -0.04152 1.06956 D23 -3.09120 -0.00009 0.00690 -0.01387 -0.00692 -3.09812 D24 -0.89580 -0.00121 -0.00914 -0.03787 -0.04667 -0.94247 D25 0.00617 -0.00005 -0.00074 -0.00265 -0.00340 0.00278 D26 3.13884 0.00002 -0.00067 0.00499 0.00432 -3.14003 D27 -3.12834 -0.00004 -0.00059 -0.00898 -0.00961 -3.13795 D28 0.00432 0.00003 -0.00051 -0.00134 -0.00189 0.00243 D29 -0.02313 0.00000 -0.00416 0.00685 0.00271 -0.02042 D30 3.12742 -0.00007 -0.00418 -0.00079 -0.00497 3.12245 D31 3.12743 -0.00007 -0.00422 -0.00081 -0.00504 3.12239 D32 -0.00520 -0.00014 -0.00425 -0.00845 -0.01272 -0.01792 D33 0.00621 -0.00005 -0.00068 -0.00264 -0.00332 0.00289 D34 -3.12840 -0.00003 -0.00054 -0.00888 -0.00946 -3.13786 D35 3.13888 0.00002 -0.00065 0.00497 0.00434 -3.13997 D36 0.00427 0.00004 -0.00050 -0.00127 -0.00181 0.00246 D37 -0.03253 0.00009 0.00100 0.01064 0.01165 -0.02088 D38 -2.02526 -0.00053 0.01925 -0.00493 0.01428 -2.01098 D39 2.03723 0.00076 0.01581 0.02718 0.04320 2.08043 D40 0.04450 0.00015 0.03407 0.01162 0.04582 0.09032 D41 -2.22523 0.00148 0.02119 0.03430 0.05536 -2.16988 D42 2.06522 0.00086 0.03944 0.01874 0.05798 2.12321 D43 -0.03220 0.00009 0.00130 0.01015 0.01147 -0.02073 D44 -2.02423 -0.00059 0.01900 -0.00564 0.01328 -2.01095 D45 2.03700 0.00077 0.01609 0.02687 0.04319 2.08019 D46 0.04497 0.00009 0.03378 0.01108 0.04499 0.08997 D47 -2.22607 0.00152 0.02128 0.03452 0.05569 -2.17038 D48 2.06509 0.00084 0.03898 0.01873 0.05750 2.12258 Item Value Threshold Converged? Maximum Force 0.003699 0.000450 NO RMS Force 0.001082 0.000300 NO Maximum Displacement 0.091197 0.001800 NO RMS Displacement 0.026872 0.001200 NO Predicted change in Energy=-7.203163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.089223 -0.180726 0.077299 2 6 0 -3.677853 -0.180599 -0.077310 3 6 0 -2.985345 1.026323 -0.183011 4 6 0 -3.692499 2.232649 -0.096352 5 6 0 -5.075304 2.232448 0.097059 6 6 0 -5.782155 1.025895 0.183299 7 6 0 -5.725134 -1.527252 0.089728 8 6 0 -3.041908 -1.526874 -0.090523 9 1 0 -1.906507 1.032144 -0.330502 10 1 0 -3.154361 3.175641 -0.180035 11 1 0 -5.613690 3.175265 0.181015 12 1 0 -6.860991 1.031460 0.330709 13 1 0 -6.428889 -1.635847 -0.767424 14 1 0 -2.338881 -1.636490 0.767279 15 16 0 -4.383443 -2.691882 -0.000645 16 8 0 -4.471203 -3.425170 -1.247561 17 8 0 -4.295521 -3.425756 1.245713 18 1 0 -2.397439 -1.679527 -0.977736 19 1 0 -6.369178 -1.680297 0.977280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419813 0.000000 3 C 2.439473 1.395493 0.000000 4 C 2.793810 2.413367 1.400999 0.000000 5 C 2.413295 2.793934 2.429219 1.396267 0.000000 6 C 1.395466 2.439597 2.820697 2.429223 1.401016 7 C 1.489184 2.456163 3.755206 4.278211 3.815452 8 C 2.455968 1.488979 2.555498 3.815405 4.278130 9 H 3.430311 2.161601 1.088889 2.164671 3.415379 10 H 3.882667 3.398373 2.155955 1.088957 2.157873 11 H 3.398308 3.882784 3.414478 2.157877 1.088949 12 H 2.161660 3.430442 3.909548 3.415345 2.164634 13 H 2.150730 3.187821 4.391660 4.785753 4.188464 14 H 3.187429 2.150766 2.900265 4.189078 4.786009 15 S 2.609618 2.609651 3.976554 4.973688 4.973655 16 O 3.558598 3.539228 4.812154 5.826026 5.846502 17 O 3.539120 3.558504 4.855803 5.846565 5.826040 18 H 3.256563 2.167259 2.880771 4.214159 4.861038 19 H 2.167248 3.256453 4.485799 4.860910 4.214080 6 7 8 9 10 6 C 0.000000 7 C 2.555497 0.000000 8 C 3.755072 2.689273 0.000000 9 H 3.909562 4.616169 2.809858 0.000000 10 H 3.414487 5.366455 4.704711 2.484825 0.000000 11 H 2.155963 4.704723 5.366368 4.312519 2.485690 12 H 1.088875 2.809849 4.616049 4.998411 4.312479 13 H 2.899484 1.114349 3.455678 5.268872 5.849613 14 H 4.391521 3.455100 1.114489 2.917821 4.971821 15 S 3.976443 1.778951 1.779055 4.484684 5.997553 16 O 4.855711 2.638708 2.642943 5.223630 6.815012 17 O 4.812068 2.642803 2.638716 5.297614 6.849338 18 H 4.485935 3.498031 1.107154 2.830739 4.978143 19 H 2.880707 1.107232 3.497780 5.383592 5.937554 11 12 13 14 15 11 H 0.000000 12 H 2.484767 0.000000 13 H 4.971004 2.916700 0.000000 14 H 5.849877 5.268589 4.368464 0.000000 15 S 5.997493 4.484565 2.426316 2.425653 0.000000 16 O 6.849222 5.297507 2.695319 3.435951 1.449211 17 O 6.815029 5.223566 3.436241 2.694218 1.449038 18 H 5.937674 5.383751 4.037168 1.746528 2.433882 19 H 4.978080 2.830823 1.746291 4.036002 2.433678 16 17 18 19 16 O 0.000000 17 O 2.499456 0.000000 18 H 2.724073 3.405254 0.000000 19 H 3.405409 2.723736 4.426827 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699852 0.709794 0.005033 2 6 0 -0.699823 -0.709981 -0.005276 3 6 0 -1.906661 -1.410213 0.019549 4 6 0 -3.113067 -0.697916 0.015827 5 6 0 -3.113029 0.697994 -0.015720 6 6 0 -1.906556 1.410213 -0.019550 7 6 0 0.646615 1.342998 0.066249 8 6 0 0.646512 -1.343008 -0.066265 9 1 0 -1.912356 -2.498880 0.040780 10 1 0 -4.055994 -1.242235 0.036653 11 1 0 -4.055911 1.242381 -0.036405 12 1 0 -1.912248 2.498867 -0.040700 13 1 0 0.755332 1.942483 0.999294 14 1 0 0.756004 -1.941670 -0.999915 15 16 0 1.811382 0.000019 -0.000007 16 8 0 2.544930 -0.057510 1.248516 17 8 0 2.544996 0.057487 -1.248293 18 1 0 0.799410 -2.086114 0.740088 19 1 0 0.799413 2.085756 -0.740551 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5258738 0.6744373 0.5993476 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 340.8408004251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.008035 0.000087 0.000022 Ang= 0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101254647887 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 0.001025370 0.001720408 -0.000196634 2 6 -0.001098625 0.001840583 0.000167622 3 6 -0.000444445 -0.002297330 0.000586409 4 6 -0.000019027 0.000333306 -0.000278375 5 6 0.000015469 0.000324403 0.000278629 6 6 0.000473371 -0.002258672 -0.000577523 7 6 -0.002576115 -0.000610316 -0.001592816 8 6 0.002613149 -0.000778953 0.001755711 9 1 -0.000307073 -0.000106919 0.000419398 10 1 0.000003754 0.000382597 0.000132336 11 1 -0.000004241 0.000385488 -0.000132020 12 1 0.000303374 -0.000116674 -0.000419704 13 1 0.000588386 -0.000300557 0.000980452 14 1 -0.000565681 -0.000244254 -0.001040644 15 16 -0.000028366 0.000207670 -0.000202605 16 8 0.000234304 0.000854787 0.002797219 17 8 -0.000217961 0.000792694 -0.002658660 18 1 -0.000334759 -0.000062155 -0.001143841 19 1 0.000339116 -0.000066108 0.001125048 ------------------------------------------------------------------- Cartesian Forces: Max 0.002797219 RMS 0.001056221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002853459 RMS 0.000637729 Search for a local minimum. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 22 23 DE= -8.40D-04 DEPred=-7.20D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 1.6971D+00 7.5410D-01 Trust test= 1.17D+00 RLast= 2.51D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 -1 1 1 0 -1 1 0 0 0 1 1 1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00909 0.01743 0.01897 0.02085 0.02126 Eigenvalues --- 0.02135 0.02187 0.02240 0.02250 0.03408 Eigenvalues --- 0.03410 0.05175 0.06519 0.06854 0.07517 Eigenvalues --- 0.08154 0.08722 0.10313 0.10929 0.11032 Eigenvalues --- 0.12733 0.13302 0.16000 0.16000 0.16067 Eigenvalues --- 0.17176 0.20774 0.21999 0.23093 0.24097 Eigenvalues --- 0.24655 0.31024 0.33654 0.33804 0.33852 Eigenvalues --- 0.34396 0.35786 0.36106 0.37192 0.37230 Eigenvalues --- 0.37231 0.40961 0.41747 0.41947 0.47663 Eigenvalues --- 0.49206 0.52427 0.70822 0.73876 0.77756 Eigenvalues --- 2.12360 RFO step: Lambda=-3.40859987D-04 EMin= 9.08840891D-03 Quartic linear search produced a step of 0.25994. Iteration 1 RMS(Cart)= 0.02561822 RMS(Int)= 0.00030032 Iteration 2 RMS(Cart)= 0.00035697 RMS(Int)= 0.00008152 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68306 -0.00064 0.00149 -0.00155 -0.00017 2.68289 R2 2.63705 -0.00186 0.00202 -0.00256 -0.00055 2.63649 R3 2.81415 0.00056 0.00014 0.00237 0.00247 2.81662 R4 2.63710 -0.00187 0.00201 -0.00259 -0.00059 2.63651 R5 2.81376 0.00065 0.00021 0.00258 0.00276 2.81652 R6 2.64750 0.00058 -0.00195 0.00104 -0.00090 2.64661 R7 2.05770 -0.00036 0.00018 -0.00065 -0.00047 2.05723 R8 2.63856 -0.00007 0.00090 0.00141 0.00234 2.64090 R9 2.05783 0.00032 0.00004 0.00096 0.00099 2.05882 R10 2.64754 0.00058 -0.00195 0.00103 -0.00091 2.64663 R11 2.05782 0.00033 0.00004 0.00096 0.00100 2.05882 R12 2.05767 -0.00036 0.00019 -0.00064 -0.00046 2.05722 R13 2.10581 -0.00110 -0.00340 -0.00348 -0.00689 2.09893 R14 3.36173 -0.00023 0.00035 -0.00284 -0.00243 3.35930 R15 2.09237 0.00071 0.00218 0.00278 0.00497 2.09733 R16 2.10608 -0.00113 -0.00324 -0.00357 -0.00682 2.09926 R17 3.36193 -0.00025 -0.00013 -0.00293 -0.00299 3.35893 R18 2.09222 0.00073 0.00228 0.00285 0.00514 2.09735 R19 2.73861 -0.00285 0.00288 -0.00412 -0.00124 2.73737 R20 2.73828 -0.00270 0.00303 -0.00400 -0.00098 2.73731 A1 2.09648 0.00021 -0.00041 0.00004 -0.00038 2.09610 A2 2.01028 0.00047 0.00051 0.00365 0.00391 2.01419 A3 2.17629 -0.00068 0.00009 -0.00361 -0.00341 2.17288 A4 2.09627 0.00023 -0.00039 0.00013 -0.00027 2.09599 A5 2.01025 0.00048 0.00048 0.00367 0.00390 2.01415 A6 2.17653 -0.00071 0.00010 -0.00372 -0.00350 2.17302 A7 2.08235 0.00023 -0.00025 0.00184 0.00155 2.08389 A8 2.10197 -0.00023 -0.00022 -0.00268 -0.00288 2.09909 A9 2.09886 -0.00001 0.00048 0.00084 0.00134 2.10020 A10 2.10404 -0.00045 0.00062 -0.00155 -0.00094 2.10310 A11 2.08454 0.00043 -0.00069 0.00306 0.00237 2.08691 A12 2.09461 0.00002 0.00007 -0.00151 -0.00143 2.09317 A13 2.10402 -0.00045 0.00063 -0.00155 -0.00094 2.10309 A14 2.09462 0.00001 0.00007 -0.00151 -0.00144 2.09318 A15 2.08454 0.00044 -0.00069 0.00306 0.00238 2.08692 A16 2.08226 0.00024 -0.00024 0.00188 0.00159 2.08385 A17 2.10213 -0.00024 -0.00023 -0.00276 -0.00297 2.09916 A18 2.09880 0.00000 0.00048 0.00088 0.00138 2.10018 A19 1.92984 0.00069 0.00466 0.00624 0.01096 1.94079 A20 1.84364 -0.00103 -0.00054 -0.00715 -0.00796 1.83568 A21 1.96065 0.00013 -0.00628 -0.00213 -0.00859 1.95207 A22 1.95350 -0.00008 0.00536 0.00166 0.00709 1.96060 A23 1.80880 0.00012 0.00209 0.00367 0.00585 1.81465 A24 1.97027 0.00024 -0.00479 -0.00174 -0.00676 1.96351 A25 1.92999 0.00068 0.00449 0.00617 0.01071 1.94070 A26 1.84375 -0.00106 -0.00042 -0.00722 -0.00791 1.83583 A27 1.96101 0.00013 -0.00650 -0.00230 -0.00898 1.95204 A28 1.95237 -0.00001 0.00572 0.00237 0.00817 1.96054 A29 1.80908 0.00010 0.00191 0.00348 0.00549 1.81456 A30 1.97049 0.00024 -0.00468 -0.00195 -0.00686 1.96363 A31 1.71386 0.00118 0.00107 0.00922 0.01033 1.72419 A32 1.90635 0.00025 -0.00458 0.00727 0.00272 1.90907 A33 1.90641 0.00023 -0.00377 0.00711 0.00336 1.90978 A34 2.07999 -0.00077 0.00586 0.00090 0.00680 2.08679 A35 3.98635 -0.00052 0.00128 0.00817 0.00952 3.99587 A36 3.98640 -0.00054 0.00209 0.00801 0.01017 3.99657 A37 4.06966 0.00080 -0.00097 0.00882 0.00789 4.07755 A38 4.06974 0.00080 -0.00178 0.00867 0.00691 4.07664 D1 -0.04936 0.00037 -0.00134 0.02069 0.01940 -0.02996 D2 3.07515 0.00043 0.00541 0.02536 0.03088 3.10603 D3 3.07479 0.00043 0.00534 0.02550 0.03094 3.10574 D4 -0.08388 0.00048 0.01209 0.03017 0.04242 -0.04146 D5 0.03164 -0.00025 0.00117 -0.01361 -0.01248 0.01916 D6 -3.11080 -0.00027 0.00277 -0.01295 -0.01020 -3.12100 D7 -3.09075 -0.00033 -0.00619 -0.01899 -0.02522 -3.11597 D8 0.04999 -0.00035 -0.00459 -0.01833 -0.02294 0.02706 D9 -2.05517 -0.00006 -0.01752 -0.02368 -0.04122 -2.09639 D10 0.06155 -0.00040 -0.00893 -0.02257 -0.03145 0.03010 D11 2.21664 -0.00072 -0.01932 -0.03087 -0.05012 2.16653 D12 1.06808 0.00001 -0.01051 -0.01857 -0.02906 1.03902 D13 -3.09839 -0.00033 -0.00192 -0.01747 -0.01929 -3.11768 D14 -0.94330 -0.00065 -0.01231 -0.02576 -0.03796 -0.98125 D15 0.03175 -0.00025 0.00119 -0.01366 -0.01251 0.01924 D16 -3.11072 -0.00027 0.00281 -0.01300 -0.01020 -3.12092 D17 -3.09104 -0.00033 -0.00625 -0.01888 -0.02517 -3.11621 D18 0.04968 -0.00035 -0.00463 -0.01821 -0.02287 0.02682 D19 -2.05406 -0.00010 -0.01789 -0.02409 -0.04200 -2.09605 D20 0.06145 -0.00038 -0.00889 -0.02220 -0.03105 0.03040 D21 2.21710 -0.00073 -0.01922 -0.03091 -0.05005 2.16705 D22 1.06956 -0.00003 -0.01079 -0.01913 -0.02990 1.03965 D23 -3.09812 -0.00031 -0.00180 -0.01724 -0.01896 -3.11708 D24 -0.94247 -0.00066 -0.01213 -0.02595 -0.03796 -0.98043 D25 0.00278 0.00000 -0.00088 -0.00006 -0.00094 0.00184 D26 -3.14003 0.00000 0.00112 0.00049 0.00163 -3.13840 D27 -3.13795 0.00002 -0.00250 -0.00072 -0.00325 -3.14119 D28 0.00243 0.00002 -0.00049 -0.00017 -0.00068 0.00176 D29 -0.02042 0.00013 0.00071 0.00709 0.00781 -0.01261 D30 3.12245 0.00013 -0.00129 0.00650 0.00521 3.12766 D31 3.12239 0.00013 -0.00131 0.00653 0.00523 3.12762 D32 -0.01792 0.00013 -0.00331 0.00594 0.00263 -0.01529 D33 0.00289 0.00000 -0.00086 -0.00011 -0.00097 0.00191 D34 -3.13786 0.00002 -0.00246 -0.00077 -0.00326 -3.14112 D35 -3.13997 0.00000 0.00113 0.00047 0.00161 -3.13836 D36 0.00246 0.00002 -0.00047 -0.00018 -0.00067 0.00180 D37 -0.02088 0.00016 0.00303 0.00789 0.01088 -0.01000 D38 -2.01098 -0.00017 0.00371 0.01407 0.01772 -1.99327 D39 2.08043 0.00030 0.01123 0.01189 0.02314 2.10357 D40 0.09032 -0.00003 0.01191 0.01806 0.02998 0.12030 D41 -2.16988 0.00056 0.01439 0.01651 0.03085 -2.13902 D42 2.12321 0.00023 0.01507 0.02269 0.03769 2.16090 D43 -0.02073 0.00013 0.00298 0.00738 0.01032 -0.01041 D44 -2.01095 -0.00018 0.00345 0.01384 0.01722 -1.99373 D45 2.08019 0.00028 0.01123 0.01165 0.02291 2.10309 D46 0.08997 -0.00003 0.01170 0.01811 0.02981 0.11978 D47 -2.17038 0.00056 0.01448 0.01639 0.03082 -2.13956 D48 2.12258 0.00025 0.01495 0.02285 0.03772 2.16031 Item Value Threshold Converged? Maximum Force 0.002853 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.095148 0.001800 NO RMS Displacement 0.025607 0.001200 NO Predicted change in Energy=-2.102712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.090090 -0.182415 0.069108 2 6 0 -3.677097 -0.182282 -0.068954 3 6 0 -2.982757 1.024794 -0.154910 4 6 0 -3.689809 2.231436 -0.080347 5 6 0 -5.077980 2.231274 0.080880 6 6 0 -5.784765 1.024448 0.155209 7 6 0 -5.729106 -1.528541 0.103245 8 6 0 -3.037955 -1.528276 -0.103623 9 1 0 -1.901353 1.028076 -0.280151 10 1 0 -3.150785 3.175656 -0.150159 11 1 0 -5.617216 3.175360 0.150838 12 1 0 -6.866174 1.027492 0.280377 13 1 0 -6.455054 -1.649741 -0.728607 14 1 0 -2.312152 -1.649771 0.728549 15 16 0 -4.383326 -2.685335 -0.000685 16 8 0 -4.470769 -3.413572 -1.249820 17 8 0 -4.296520 -3.415161 1.247527 18 1 0 -2.424174 -1.670556 -1.017320 19 1 0 -6.342444 -1.671480 1.017124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419722 0.000000 3 C 2.438932 1.395181 0.000000 4 C 2.794603 2.413779 1.400524 0.000000 5 C 2.413749 2.794669 2.429228 1.397503 0.000000 6 C 1.395173 2.438998 2.819117 2.429228 1.400535 7 C 1.490490 2.460245 3.758802 4.281340 3.815845 8 C 2.460170 1.490437 2.554181 3.815874 4.281350 9 H 3.428603 2.159361 1.088638 2.164850 3.415991 10 H 3.884022 3.399905 2.157421 1.089482 2.158545 11 H 3.399882 3.884087 3.414497 2.158550 1.089480 12 H 2.159395 3.428673 3.907737 3.415977 2.164839 13 H 2.156970 3.210237 4.420307 4.809404 4.196890 14 H 3.210130 2.156991 2.895428 4.197144 4.809552 15 S 2.601729 2.601671 3.968682 4.966081 4.966109 16 O 3.544503 3.530664 4.807504 5.817532 5.831274 17 O 3.531156 3.545181 4.837974 5.832273 5.818416 18 H 3.240679 2.164296 2.884559 4.207767 4.844896 19 H 2.164357 3.240579 4.464421 4.844964 4.207959 6 7 8 9 10 6 C 0.000000 7 C 2.554124 0.000000 8 C 3.758771 2.699090 0.000000 9 H 3.907742 4.618980 2.803205 0.000000 10 H 3.414498 5.370421 4.705516 2.487988 0.000000 11 H 2.157432 4.705472 5.370431 4.313261 2.484729 12 H 1.088633 2.803142 4.618946 4.996363 4.313245 13 H 2.895118 1.110706 3.475906 5.301699 5.876841 14 H 4.420317 3.475813 1.110883 2.890864 4.975960 15 S 3.968731 1.777666 1.777472 4.475233 5.991054 16 O 4.837015 2.639609 2.630792 5.222106 6.809518 17 O 4.808135 2.630783 2.640061 5.273801 6.834113 18 H 4.464465 3.492623 1.109872 2.845940 4.976516 19 H 2.884776 1.109861 3.492310 5.356661 5.919795 11 12 13 14 15 11 H 0.000000 12 H 2.487974 0.000000 13 H 4.975641 2.890441 0.000000 14 H 5.876996 5.301670 4.391690 0.000000 15 S 5.991092 4.475334 2.427835 2.427743 0.000000 16 O 6.833023 5.272809 2.705577 3.418269 1.448556 17 O 6.810428 5.222611 3.417760 2.706225 1.448521 18 H 5.919714 5.356758 4.041261 1.749583 2.429322 19 H 4.976773 2.846321 1.749495 4.040668 2.429399 16 17 18 19 16 O 0.000000 17 O 2.503420 0.000000 18 H 2.698279 3.417434 0.000000 19 H 3.417175 2.698020 4.414953 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695912 0.709784 0.006666 2 6 0 -0.695926 -0.709871 -0.007121 3 6 0 -1.902939 -1.409525 0.004344 4 6 0 -3.109643 -0.698658 0.006029 5 6 0 -3.109603 0.698794 -0.005869 6 6 0 -1.902838 1.409578 -0.004444 7 6 0 0.650165 1.348903 0.040782 8 6 0 0.650116 -1.348941 -0.041239 9 1 0 -1.906126 -2.498122 0.013259 10 1 0 -4.053814 -1.242137 0.017997 11 1 0 -4.053738 1.242337 -0.017597 12 1 0 -1.905977 2.498171 -0.013284 13 1 0 0.771485 1.981770 0.945451 14 1 0 0.771492 -1.981609 -0.946258 15 16 0 1.807067 -0.000176 0.000020 16 8 0 2.535548 -0.046713 1.251205 17 8 0 2.536649 0.047020 -1.250459 18 1 0 0.792620 -2.056873 0.801578 19 1 0 0.792882 2.056438 -0.802318 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5198467 0.6769411 0.6011147 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 340.9785887938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002882 0.000025 0.000005 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101511345624 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000869988 0.001208342 0.000024520 2 6 -0.000921212 0.001254235 -0.000037403 3 6 -0.000160177 -0.001901769 0.000202833 4 6 -0.001021715 0.000639913 -0.000177284 5 6 0.001018640 0.000633185 0.000178402 6 6 0.000181136 -0.001876853 -0.000196157 7 6 -0.000779553 0.000904949 -0.000177444 8 6 0.000920707 0.000869038 0.000281056 9 1 -0.000085217 0.000114997 0.000310962 10 1 -0.000032452 0.000019714 0.000185286 11 1 0.000032657 0.000020335 -0.000185560 12 1 0.000084323 0.000109159 -0.000310922 13 1 0.000018756 -0.000189429 0.000116466 14 1 -0.000058252 -0.000175021 -0.000172795 15 16 -0.000141025 -0.001293119 -0.000060018 16 8 -0.000251208 -0.000137462 0.002431607 17 8 0.000328954 -0.000118131 -0.002409020 18 1 -0.000326069 -0.000042673 -0.000082841 19 1 0.000321718 -0.000039410 0.000078311 ------------------------------------------------------------------- Cartesian Forces: Max 0.002431607 RMS 0.000752466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002012581 RMS 0.000470300 Search for a local minimum. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 DE= -2.57D-04 DEPred=-2.10D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 1.6971D+00 5.4365D-01 Trust test= 1.22D+00 RLast= 1.81D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 -1 1 1 0 -1 1 0 0 0 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00649 0.01742 0.01890 0.02085 0.02125 Eigenvalues --- 0.02136 0.02186 0.02235 0.02240 0.03413 Eigenvalues --- 0.03708 0.05174 0.06415 0.06911 0.07517 Eigenvalues --- 0.08159 0.08687 0.10261 0.10852 0.10937 Eigenvalues --- 0.12677 0.13387 0.16000 0.16000 0.16162 Eigenvalues --- 0.17782 0.20732 0.22000 0.23091 0.24118 Eigenvalues --- 0.24664 0.32206 0.33654 0.33804 0.33855 Eigenvalues --- 0.34926 0.35958 0.36588 0.37217 0.37230 Eigenvalues --- 0.37231 0.41071 0.41499 0.41945 0.47663 Eigenvalues --- 0.49043 0.53542 0.70618 0.73939 0.76863 Eigenvalues --- 2.12360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-4.38688368D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31420 -0.31420 Iteration 1 RMS(Cart)= 0.02080441 RMS(Int)= 0.00015976 Iteration 2 RMS(Cart)= 0.00020756 RMS(Int)= 0.00004672 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68289 -0.00120 -0.00005 -0.00065 -0.00080 2.68208 R2 2.63649 -0.00118 -0.00017 -0.00082 -0.00102 2.63548 R3 2.81662 0.00013 0.00078 0.00031 0.00105 2.81767 R4 2.63651 -0.00119 -0.00019 -0.00085 -0.00106 2.63545 R5 2.81652 0.00016 0.00087 0.00042 0.00126 2.81778 R6 2.64661 0.00062 -0.00028 0.00076 0.00050 2.64711 R7 2.05723 -0.00012 -0.00015 -0.00016 -0.00031 2.05691 R8 2.64090 -0.00094 0.00073 -0.00241 -0.00164 2.63925 R9 2.05882 -0.00001 0.00031 -0.00056 -0.00025 2.05858 R10 2.64663 0.00062 -0.00029 0.00074 0.00048 2.64710 R11 2.05882 -0.00001 0.00032 -0.00055 -0.00024 2.05858 R12 2.05722 -0.00012 -0.00014 -0.00016 -0.00030 2.05692 R13 2.09893 -0.00008 -0.00216 -0.00085 -0.00301 2.09592 R14 3.35930 0.00077 -0.00076 0.00358 0.00286 3.36216 R15 2.09733 -0.00011 0.00156 0.00023 0.00179 2.09912 R16 2.09926 -0.00015 -0.00214 -0.00103 -0.00317 2.09609 R17 3.35893 0.00082 -0.00094 0.00374 0.00285 3.36178 R18 2.09735 -0.00011 0.00161 0.00026 0.00187 2.09922 R19 2.73737 -0.00201 -0.00039 -0.00081 -0.00120 2.73617 R20 2.73731 -0.00200 -0.00031 -0.00076 -0.00107 2.73624 A1 2.09610 0.00020 -0.00012 0.00037 0.00023 2.09633 A2 2.01419 0.00010 0.00123 -0.00027 0.00078 2.01497 A3 2.17288 -0.00030 -0.00107 -0.00008 -0.00099 2.17189 A4 2.09599 0.00021 -0.00009 0.00045 0.00034 2.09634 A5 2.01415 0.00010 0.00123 -0.00025 0.00080 2.01495 A6 2.17302 -0.00032 -0.00110 -0.00019 -0.00113 2.17189 A7 2.08389 0.00005 0.00049 -0.00063 -0.00021 2.08368 A8 2.09909 0.00009 -0.00091 0.00222 0.00135 2.10044 A9 2.10020 -0.00014 0.00042 -0.00159 -0.00113 2.09907 A10 2.10310 -0.00025 -0.00030 0.00037 0.00006 2.10316 A11 2.08691 0.00018 0.00074 -0.00062 0.00013 2.08705 A12 2.09317 0.00007 -0.00045 0.00025 -0.00019 2.09298 A13 2.10309 -0.00025 -0.00029 0.00038 0.00007 2.10315 A14 2.09318 0.00007 -0.00045 0.00025 -0.00020 2.09298 A15 2.08692 0.00018 0.00075 -0.00062 0.00013 2.08705 A16 2.08385 0.00006 0.00050 -0.00060 -0.00017 2.08368 A17 2.09916 0.00008 -0.00093 0.00216 0.00126 2.10043 A18 2.10018 -0.00014 0.00043 -0.00156 -0.00110 2.09908 A19 1.94079 0.00021 0.00344 0.00105 0.00455 1.94534 A20 1.83568 0.00032 -0.00250 0.00252 -0.00014 1.83554 A21 1.95207 -0.00024 -0.00270 -0.00306 -0.00578 1.94629 A22 1.96060 -0.00033 0.00223 -0.00100 0.00128 1.96188 A23 1.81465 0.00011 0.00184 0.00210 0.00395 1.81860 A24 1.96351 -0.00008 -0.00212 -0.00179 -0.00394 1.95957 A25 1.94070 0.00021 0.00336 0.00100 0.00443 1.94512 A26 1.83583 0.00030 -0.00249 0.00243 -0.00022 1.83561 A27 1.95204 -0.00023 -0.00282 -0.00312 -0.00597 1.94607 A28 1.96054 -0.00031 0.00257 -0.00081 0.00181 1.96235 A29 1.81456 0.00011 0.00172 0.00207 0.00380 1.81837 A30 1.96363 -0.00008 -0.00216 -0.00175 -0.00394 1.95969 A31 1.72419 -0.00081 0.00324 -0.00376 -0.00053 1.72367 A32 1.90907 0.00037 0.00085 -0.00608 -0.00520 1.90388 A33 1.90978 0.00031 0.00106 -0.00608 -0.00499 1.90478 A34 2.08679 -0.00128 0.00214 -0.00525 -0.00310 2.08369 A35 3.99587 -0.00090 0.00299 -0.01132 -0.00830 3.98757 A36 3.99657 -0.00097 0.00319 -0.01132 -0.00810 3.98847 A37 4.07755 -0.00034 0.00248 -0.00520 -0.00275 4.07479 A38 4.07664 -0.00027 0.00217 -0.00475 -0.00261 4.07404 D1 -0.02996 0.00026 0.00609 0.01432 0.02043 -0.00953 D2 3.10603 0.00029 0.00970 0.01655 0.02628 3.13231 D3 3.10574 0.00029 0.00972 0.01665 0.02640 3.13214 D4 -0.04146 0.00033 0.01333 0.01887 0.03226 -0.00920 D5 0.01916 -0.00017 -0.00392 -0.00929 -0.01321 0.00595 D6 -3.12100 -0.00022 -0.00321 -0.01063 -0.01384 -3.13483 D7 -3.11597 -0.00021 -0.00792 -0.01183 -0.01977 -3.13574 D8 0.02706 -0.00026 -0.00721 -0.01318 -0.02039 0.00667 D9 -2.09639 -0.00015 -0.01295 -0.01466 -0.02761 -2.12399 D10 0.03010 -0.00024 -0.00988 -0.01372 -0.02359 0.00651 D11 2.16653 -0.00027 -0.01575 -0.01603 -0.03177 2.13476 D12 1.03902 -0.00011 -0.00913 -0.01222 -0.02133 1.01769 D13 -3.11768 -0.00020 -0.00606 -0.01127 -0.01731 -3.13499 D14 -0.98125 -0.00023 -0.01193 -0.01359 -0.02550 -1.00675 D15 0.01924 -0.00017 -0.00393 -0.00931 -0.01325 0.00599 D16 -3.12092 -0.00022 -0.00321 -0.01066 -0.01387 -3.13479 D17 -3.11621 -0.00021 -0.00791 -0.01174 -0.01966 -3.13587 D18 0.02682 -0.00026 -0.00718 -0.01309 -0.02028 0.00653 D19 -2.09605 -0.00015 -0.01319 -0.01485 -0.02804 -2.12409 D20 0.03040 -0.00023 -0.00976 -0.01374 -0.02349 0.00691 D21 2.16705 -0.00028 -0.01573 -0.01611 -0.03183 2.13522 D22 1.03965 -0.00012 -0.00940 -0.01251 -0.02189 1.01776 D23 -3.11708 -0.00019 -0.00596 -0.01141 -0.01734 -3.13442 D24 -0.98043 -0.00024 -0.01193 -0.01378 -0.02568 -1.00611 D25 0.00184 -0.00001 -0.00030 -0.00054 -0.00083 0.00100 D26 -3.13840 -0.00004 0.00051 -0.00152 -0.00100 -3.13940 D27 -3.14119 0.00004 -0.00102 0.00082 -0.00021 -3.14140 D28 0.00176 0.00001 -0.00021 -0.00016 -0.00038 0.00138 D29 -0.01261 0.00010 0.00245 0.00557 0.00802 -0.00459 D30 3.12766 0.00013 0.00164 0.00654 0.00818 3.13584 D31 3.12762 0.00013 0.00164 0.00655 0.00819 3.13581 D32 -0.01529 0.00016 0.00083 0.00753 0.00835 -0.00694 D33 0.00191 -0.00001 -0.00031 -0.00056 -0.00087 0.00105 D34 -3.14112 0.00004 -0.00102 0.00078 -0.00024 -3.14136 D35 -3.13836 -0.00004 0.00051 -0.00154 -0.00103 -3.13939 D36 0.00180 0.00001 -0.00021 -0.00019 -0.00040 0.00139 D37 -0.01000 0.00009 0.00342 0.00461 0.00801 -0.00199 D38 -1.99327 -0.00049 0.00557 -0.00340 0.00214 -1.99112 D39 2.10357 0.00036 0.00727 0.00694 0.01420 2.11776 D40 0.12030 -0.00022 0.00942 -0.00107 0.00833 0.12863 D41 -2.13902 0.00022 0.00969 0.00774 0.01743 -2.12159 D42 2.16090 -0.00035 0.01184 -0.00027 0.01157 2.17246 D43 -0.01041 0.00008 0.00324 0.00465 0.00787 -0.00254 D44 -1.99373 -0.00048 0.00541 -0.00371 0.00168 -1.99205 D45 2.10309 0.00035 0.00720 0.00699 0.01417 2.11726 D46 0.11978 -0.00021 0.00937 -0.00137 0.00797 0.12775 D47 -2.13956 0.00022 0.00968 0.00790 0.01758 -2.12198 D48 2.16031 -0.00034 0.01185 -0.00046 0.01139 2.17169 Item Value Threshold Converged? Maximum Force 0.002013 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.082061 0.001800 NO RMS Displacement 0.020798 0.001200 NO Predicted change in Energy=-8.556046D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.090426 -0.181882 0.063938 2 6 0 -3.676886 -0.181737 -0.063778 3 6 0 -2.980703 1.024742 -0.132396 4 6 0 -3.688787 2.231607 -0.066798 5 6 0 -5.078970 2.231475 0.067283 6 6 0 -5.786836 1.024473 0.132692 7 6 0 -5.728986 -1.528296 0.115236 8 6 0 -3.038082 -1.528085 -0.115451 9 1 0 -1.897252 1.029294 -0.236726 10 1 0 -3.148354 3.175829 -0.122162 11 1 0 -5.619573 3.175594 0.122769 12 1 0 -6.870295 1.028806 0.236981 13 1 0 -6.469443 -1.657550 -0.700329 14 1 0 -2.297517 -1.657196 0.700164 15 16 0 -4.383354 -2.686456 -0.000617 16 8 0 -4.492650 -3.416068 -1.246487 17 8 0 -4.274720 -3.418179 1.244114 18 1 0 -2.445141 -1.662003 -1.045235 19 1 0 -6.321551 -1.662964 1.045086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419298 0.000000 3 C 2.438323 1.394622 0.000000 4 C 2.794031 2.413375 1.400789 0.000000 5 C 2.413386 2.794030 2.428744 1.396633 0.000000 6 C 1.394635 2.438326 2.818627 2.428740 1.400788 7 C 1.491047 2.460972 3.759306 4.281637 3.815848 8 C 2.461008 1.491105 2.553528 3.815897 4.281694 9 H 3.428367 2.159537 1.088472 2.164262 3.414819 10 H 3.883362 3.399412 2.157635 1.089352 2.157538 11 H 3.399427 3.883362 3.413929 2.157540 1.089354 12 H 2.159547 3.428372 3.907094 3.414821 2.164268 13 H 2.159488 3.222049 4.437178 4.822753 4.200852 14 H 3.222061 2.159455 2.890102 4.200791 4.822735 15 S 2.603269 2.603210 3.969608 4.967308 4.967346 16 O 3.540411 3.539091 4.821615 5.825298 5.827907 17 O 3.540030 3.541545 4.827919 5.829398 5.826691 18 H 3.227779 2.161398 2.887681 4.202879 4.830519 19 H 2.161464 3.227672 4.446515 4.830675 4.203185 6 7 8 9 10 6 C 0.000000 7 C 2.553485 0.000000 8 C 3.759359 2.700774 0.000000 9 H 3.907091 4.620316 2.802924 0.000000 10 H 3.413923 5.370737 4.705211 2.487166 0.000000 11 H 2.157637 4.705169 5.370795 4.311788 2.483327 12 H 1.088475 2.802888 4.620363 4.995553 4.311790 13 H 2.890177 1.109112 3.483258 5.323437 5.892831 14 H 4.437198 3.483351 1.109204 2.873186 4.975769 15 S 3.969701 1.779180 1.778979 4.476968 5.992194 16 O 4.826537 2.635621 2.638085 5.245660 6.820876 17 O 4.822750 2.638354 2.636313 5.255973 6.827617 18 H 4.446526 3.485428 1.110861 2.863031 4.975057 19 H 2.888028 1.110806 3.485141 5.335327 5.903014 11 12 13 14 15 11 H 0.000000 12 H 2.487177 0.000000 13 H 4.975847 2.873281 0.000000 14 H 5.892818 5.323481 4.400722 0.000000 15 S 5.992252 4.477108 2.428994 2.429236 0.000000 16 O 6.826040 5.254596 2.701553 3.420773 1.447919 17 O 6.822308 5.246618 3.420159 2.703012 1.447956 18 H 5.902847 5.335402 4.039058 1.751637 2.428456 19 H 4.975449 2.863526 1.751678 4.038794 2.428505 16 17 18 19 16 O 0.000000 17 O 2.500118 0.000000 18 H 2.703616 3.416523 0.000000 19 H 3.416073 2.703684 4.404089 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696964 0.709648 0.001305 2 6 0 -0.697001 -0.709646 -0.001760 3 6 0 -1.903426 -1.409282 0.002633 4 6 0 -3.110345 -0.698258 0.002763 5 6 0 -3.110320 0.698365 -0.002664 6 6 0 -1.903373 1.409339 -0.002784 7 6 0 0.649403 1.350321 0.008825 8 6 0 0.649394 -1.350391 -0.009397 9 1 0 -1.907894 -2.497737 0.006696 10 1 0 -4.054525 -1.241565 0.008262 11 1 0 -4.054482 1.241709 -0.007941 12 1 0 -1.907789 2.497798 -0.006804 13 1 0 0.778759 2.012497 0.889121 14 1 0 0.778403 -2.012650 -0.889797 15 16 0 1.807664 -0.000173 0.000004 16 8 0 2.537494 -0.006075 1.250518 17 8 0 2.539170 0.006394 -1.249569 18 1 0 0.783515 -2.026466 0.861778 19 1 0 0.783869 2.026048 -0.862497 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5215037 0.6764837 0.6006912 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 340.9563077995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007830 0.000014 0.000000 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101613813083 A.U. after 14 cycles NFock= 13 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 0.000382560 0.000514073 0.000107271 2 6 -0.000398124 0.000489715 -0.000112473 3 6 -0.000053938 -0.001448461 0.000031589 4 6 -0.000439925 0.000642703 -0.000078940 5 6 0.000440024 0.000641840 0.000079193 6 6 0.000061264 -0.001452700 -0.000026740 7 6 0.000309535 0.000800256 0.000974775 8 6 -0.000202325 0.000851237 -0.000907858 9 1 -0.000013995 0.000012472 0.000103224 10 1 0.000063751 0.000075742 0.000098620 11 1 -0.000063333 0.000075345 -0.000098716 12 1 0.000015376 0.000011245 -0.000103734 13 1 -0.000225864 -0.000241552 -0.000220196 14 1 0.000184815 -0.000256213 0.000195698 15 16 -0.000107221 -0.000530589 -0.000011888 16 8 0.000311125 -0.000083207 0.001748620 17 8 -0.000245348 -0.000008231 -0.001784699 18 1 -0.000170288 -0.000053884 0.000411052 19 1 0.000151911 -0.000039791 -0.000404798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001784699 RMS 0.000546072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001548460 RMS 0.000348597 Search for a local minimum. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 DE= -1.02D-04 DEPred=-8.56D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.6971D+00 3.6711D-01 Trust test= 1.20D+00 RLast= 1.22D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 0 -1 1 1 0 -1 1 0 0 0 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00626 0.01741 0.01857 0.02085 0.02125 Eigenvalues --- 0.02134 0.02187 0.02190 0.02240 0.03412 Eigenvalues --- 0.03435 0.05172 0.06781 0.06923 0.07544 Eigenvalues --- 0.08163 0.08711 0.10256 0.10860 0.10935 Eigenvalues --- 0.12691 0.13452 0.16000 0.16000 0.16142 Eigenvalues --- 0.18150 0.20967 0.22000 0.23096 0.24127 Eigenvalues --- 0.24668 0.31339 0.33654 0.33804 0.33856 Eigenvalues --- 0.34773 0.35921 0.37214 0.37229 0.37230 Eigenvalues --- 0.37380 0.40979 0.41385 0.41945 0.47663 Eigenvalues --- 0.49124 0.53078 0.68669 0.72506 0.74382 Eigenvalues --- 2.12363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-2.02607985D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24789 -0.24929 0.00141 Iteration 1 RMS(Cart)= 0.00661548 RMS(Int)= 0.00001786 Iteration 2 RMS(Cart)= 0.00002106 RMS(Int)= 0.00001087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68208 -0.00074 -0.00020 -0.00044 -0.00066 2.68142 R2 2.63548 -0.00077 -0.00025 -0.00174 -0.00200 2.63348 R3 2.81767 -0.00022 0.00026 -0.00034 -0.00009 2.81758 R4 2.63545 -0.00076 -0.00026 -0.00172 -0.00199 2.63347 R5 2.81778 -0.00024 0.00031 -0.00039 -0.00009 2.81769 R6 2.64711 0.00072 0.00013 0.00209 0.00222 2.64933 R7 2.05691 -0.00002 -0.00008 -0.00007 -0.00015 2.05677 R8 2.63925 -0.00018 -0.00041 -0.00032 -0.00072 2.63853 R9 2.05858 0.00009 -0.00006 0.00028 0.00021 2.05879 R10 2.64710 0.00072 0.00012 0.00209 0.00222 2.64932 R11 2.05858 0.00009 -0.00006 0.00027 0.00021 2.05880 R12 2.05692 -0.00003 -0.00007 -0.00007 -0.00015 2.05677 R13 2.09592 0.00034 -0.00074 0.00131 0.00057 2.09649 R14 3.36216 0.00011 0.00071 -0.00026 0.00046 3.36262 R15 2.09912 -0.00042 0.00044 -0.00140 -0.00097 2.09815 R16 2.09609 0.00030 -0.00078 0.00119 0.00041 2.09650 R17 3.36178 0.00014 0.00071 -0.00011 0.00061 3.36240 R18 2.09922 -0.00043 0.00046 -0.00145 -0.00100 2.09822 R19 2.73617 -0.00149 -0.00030 -0.00181 -0.00210 2.73407 R20 2.73624 -0.00155 -0.00026 -0.00186 -0.00212 2.73412 A1 2.09633 0.00019 0.00006 0.00032 0.00036 2.09669 A2 2.01497 0.00001 0.00019 0.00003 0.00018 2.01515 A3 2.17189 -0.00020 -0.00024 -0.00034 -0.00054 2.17135 A4 2.09634 0.00019 0.00009 0.00032 0.00040 2.09673 A5 2.01495 0.00002 0.00019 0.00004 0.00019 2.01515 A6 2.17189 -0.00021 -0.00028 -0.00036 -0.00059 2.17130 A7 2.08368 0.00007 -0.00006 0.00026 0.00018 2.08386 A8 2.10044 -0.00002 0.00034 0.00032 0.00067 2.10111 A9 2.09907 -0.00005 -0.00028 -0.00058 -0.00085 2.09822 A10 2.10316 -0.00026 0.00002 -0.00056 -0.00055 2.10261 A11 2.08705 0.00012 0.00003 -0.00004 0.00000 2.08704 A12 2.09298 0.00014 -0.00005 0.00060 0.00056 2.09354 A13 2.10315 -0.00026 0.00002 -0.00056 -0.00054 2.10261 A14 2.09298 0.00014 -0.00005 0.00060 0.00055 2.09353 A15 2.08705 0.00012 0.00003 -0.00004 -0.00001 2.08704 A16 2.08368 0.00007 -0.00004 0.00026 0.00020 2.08388 A17 2.10043 -0.00003 0.00032 0.00032 0.00064 2.10107 A18 2.09908 -0.00005 -0.00027 -0.00058 -0.00084 2.09824 A19 1.94534 0.00010 0.00111 0.00018 0.00131 1.94665 A20 1.83554 0.00023 -0.00002 0.00006 0.00001 1.83555 A21 1.94629 -0.00003 -0.00142 0.00198 0.00056 1.94685 A22 1.96188 -0.00024 0.00031 -0.00225 -0.00194 1.95994 A23 1.81860 -0.00003 0.00097 -0.00079 0.00018 1.81877 A24 1.95957 -0.00004 -0.00097 0.00087 -0.00009 1.95948 A25 1.94512 0.00011 0.00108 0.00030 0.00139 1.94652 A26 1.83561 0.00022 -0.00004 0.00004 -0.00004 1.83557 A27 1.94607 -0.00001 -0.00147 0.00212 0.00066 1.94672 A28 1.96235 -0.00025 0.00044 -0.00247 -0.00202 1.96033 A29 1.81837 -0.00002 0.00094 -0.00067 0.00026 1.81863 A30 1.95969 -0.00006 -0.00097 0.00074 -0.00022 1.95947 A31 1.72367 -0.00048 -0.00015 -0.00015 -0.00030 1.72336 A32 1.90388 0.00094 -0.00129 0.00394 0.00265 1.90652 A33 1.90478 0.00087 -0.00124 0.00337 0.00213 1.90691 A34 2.08369 -0.00127 -0.00078 -0.00437 -0.00515 2.07855 A35 3.98757 -0.00032 -0.00207 -0.00044 -0.00250 3.98507 A36 3.98847 -0.00040 -0.00202 -0.00100 -0.00302 3.98545 A37 4.07479 0.00012 -0.00069 0.00145 0.00075 4.07555 A38 4.07404 0.00018 -0.00066 0.00180 0.00114 4.07518 D1 -0.00953 0.00012 0.00504 0.00444 0.00947 -0.00006 D2 3.13231 0.00011 0.00647 0.00304 0.00952 -3.14136 D3 3.13214 0.00012 0.00650 0.00318 0.00969 -3.14136 D4 -0.00920 0.00011 0.00794 0.00179 0.00973 0.00053 D5 0.00595 -0.00008 -0.00326 -0.00275 -0.00601 -0.00006 D6 -3.13483 -0.00009 -0.00342 -0.00339 -0.00681 3.14154 D7 -3.13574 -0.00007 -0.00486 -0.00138 -0.00624 3.14121 D8 0.00667 -0.00009 -0.00502 -0.00202 -0.00704 -0.00037 D9 -2.12399 0.00001 -0.00679 0.00125 -0.00553 -2.12952 D10 0.00651 -0.00008 -0.00580 -0.00134 -0.00714 -0.00063 D11 2.13476 0.00000 -0.00781 0.00088 -0.00693 2.12783 D12 1.01769 0.00001 -0.00525 -0.00006 -0.00531 1.01238 D13 -3.13499 -0.00009 -0.00426 -0.00265 -0.00692 3.14128 D14 -1.00675 -0.00001 -0.00627 -0.00044 -0.00671 -1.01346 D15 0.00599 -0.00008 -0.00327 -0.00280 -0.00606 -0.00007 D16 -3.13479 -0.00010 -0.00342 -0.00343 -0.00685 3.14154 D17 -3.13587 -0.00007 -0.00484 -0.00127 -0.00611 3.14120 D18 0.00653 -0.00008 -0.00500 -0.00190 -0.00690 -0.00037 D19 -2.12409 0.00003 -0.00689 0.00153 -0.00536 -2.12945 D20 0.00691 -0.00007 -0.00578 -0.00127 -0.00705 -0.00014 D21 2.13522 -0.00001 -0.00782 0.00085 -0.00698 2.12824 D22 1.01776 0.00002 -0.00539 0.00007 -0.00531 1.01245 D23 -3.13442 -0.00008 -0.00427 -0.00273 -0.00701 -3.14143 D24 -1.00611 -0.00002 -0.00631 -0.00062 -0.00693 -1.01304 D25 0.00100 -0.00001 -0.00021 -0.00046 -0.00067 0.00033 D26 -3.13940 -0.00002 -0.00025 -0.00106 -0.00131 -3.14072 D27 -3.14140 0.00001 -0.00005 0.00017 0.00012 -3.14128 D28 0.00138 -0.00001 -0.00009 -0.00043 -0.00052 0.00085 D29 -0.00459 0.00006 0.00198 0.00215 0.00413 -0.00046 D30 3.13584 0.00007 0.00202 0.00272 0.00474 3.14059 D31 3.13581 0.00007 0.00202 0.00275 0.00477 3.14059 D32 -0.00694 0.00008 0.00207 0.00332 0.00539 -0.00155 D33 0.00105 -0.00001 -0.00021 -0.00051 -0.00072 0.00032 D34 -3.14136 0.00001 -0.00006 0.00013 0.00008 -3.14128 D35 -3.13939 -0.00002 -0.00026 -0.00108 -0.00134 -3.14073 D36 0.00139 -0.00001 -0.00010 -0.00044 -0.00054 0.00085 D37 -0.00199 0.00003 0.00197 0.00048 0.00245 0.00047 D38 -1.99112 -0.00011 0.00051 0.00030 0.00081 -1.99032 D39 2.11776 0.00017 0.00349 -0.00053 0.00295 2.12071 D40 0.12863 0.00002 0.00202 -0.00072 0.00130 0.12993 D41 -2.12159 -0.00006 0.00428 -0.00246 0.00182 -2.11977 D42 2.17246 -0.00020 0.00281 -0.00265 0.00017 2.17263 D43 -0.00254 0.00002 0.00194 0.00039 0.00233 -0.00021 D44 -1.99205 -0.00009 0.00039 0.00055 0.00094 -1.99111 D45 2.11726 0.00016 0.00348 -0.00062 0.00286 2.12012 D46 0.12775 0.00005 0.00193 -0.00047 0.00146 0.12921 D47 -2.12198 -0.00007 0.00432 -0.00263 0.00168 -2.12030 D48 2.17169 -0.00018 0.00277 -0.00248 0.00029 2.17198 Item Value Threshold Converged? Maximum Force 0.001548 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.025412 0.001800 NO RMS Displacement 0.006614 0.001200 NO Predicted change in Energy=-2.151830D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.090310 -0.181190 0.063485 2 6 0 -3.677054 -0.181040 -0.063463 3 6 0 -2.980371 1.024268 -0.125953 4 6 0 -3.688558 2.232543 -0.062337 5 6 0 -5.079183 2.232412 0.062891 6 6 0 -5.787171 1.024011 0.126245 7 6 0 -5.728522 -1.527464 0.121028 8 6 0 -3.038562 -1.527231 -0.121311 9 1 0 -1.896348 1.029140 -0.223279 10 1 0 -3.146973 3.176566 -0.111749 11 1 0 -5.620925 3.176337 0.112507 12 1 0 -6.871197 1.028667 0.223574 13 1 0 -6.473096 -1.660187 -0.690631 14 1 0 -2.294038 -1.659893 0.690416 15 16 0 -4.383412 -2.686002 -0.000692 16 8 0 -4.496215 -3.418533 -1.243240 17 8 0 -4.270869 -3.420104 1.240982 18 1 0 -2.451097 -1.660027 -1.054097 19 1 0 -6.315627 -1.660866 1.053908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418946 0.000000 3 C 2.437388 1.393572 0.000000 4 C 2.794073 2.413611 1.401964 0.000000 5 C 2.413628 2.794045 2.429051 1.396252 0.000000 6 C 1.393579 2.437362 2.818108 2.429051 1.401961 7 C 1.491000 2.460775 3.758280 4.281673 3.815978 8 C 2.460823 1.491056 2.552167 3.816002 4.281704 9 H 3.427612 2.158934 1.088394 2.164740 3.414703 10 H 3.883528 3.399535 2.158782 1.089466 2.157629 11 H 3.399550 3.883501 3.414790 2.157628 1.089467 12 H 2.158921 3.427584 3.906497 3.414711 2.164748 13 H 2.160607 3.224758 4.441204 4.827189 4.202751 14 H 3.224709 2.160573 2.888293 4.202664 4.827097 15 S 2.603442 2.603404 3.968667 4.967766 4.967790 16 O 3.541309 3.541787 4.825411 5.829365 5.829152 17 O 3.542393 3.541994 4.825592 5.830106 5.830283 18 H 3.225119 2.161418 2.889121 4.203212 4.827585 19 H 2.161431 3.224976 4.441391 4.827642 4.203395 6 7 8 9 10 6 C 0.000000 7 C 2.552155 0.000000 8 C 3.758321 2.700854 0.000000 9 H 3.906494 4.619560 2.801801 0.000000 10 H 3.414788 5.370892 4.705056 2.487556 0.000000 11 H 2.158780 4.705039 5.370924 4.312271 2.484096 12 H 1.088397 2.801791 4.619595 4.994878 4.312280 13 H 2.888373 1.109413 3.483939 5.328933 5.898507 14 H 4.441127 3.483880 1.109421 2.867734 4.976173 15 S 3.968734 1.779423 1.779303 4.476306 5.992563 16 O 4.824755 2.637413 2.638276 5.251802 6.826130 17 O 4.826175 2.638396 2.637687 5.251494 6.827083 18 H 4.441470 3.484251 1.110333 2.868732 4.976433 19 H 2.889358 1.110295 3.483986 5.328918 5.899142 11 12 13 14 15 11 H 0.000000 12 H 2.487569 0.000000 13 H 4.976262 2.867785 0.000000 14 H 5.898413 5.328854 4.401343 0.000000 15 S 5.992601 4.476398 2.427981 2.428171 0.000000 16 O 6.826077 5.250683 2.702817 3.417809 1.446807 17 O 6.827088 5.252465 3.417344 2.703577 1.446833 18 H 5.899083 5.329053 4.038389 1.751569 2.428194 19 H 4.976684 2.869095 1.751632 4.037983 2.428279 16 17 18 19 16 O 0.000000 17 O 2.494422 0.000000 18 H 2.703817 3.417138 0.000000 19 H 3.417096 2.703876 4.402076 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697711 0.709494 -0.000197 2 6 0 -0.697731 -0.709453 -0.000110 3 6 0 -1.902976 -1.409042 0.000076 4 6 0 -3.111315 -0.698113 0.000263 5 6 0 -3.111311 0.698139 -0.000134 6 6 0 -1.902975 1.409065 -0.000171 7 6 0 0.648506 1.350416 -0.000711 8 6 0 0.648519 -1.350438 0.000162 9 1 0 -1.907749 -2.497426 0.000096 10 1 0 -4.055288 -1.242033 0.001239 11 1 0 -4.055285 1.242062 -0.000934 12 1 0 -1.907730 2.497452 -0.000192 13 1 0 0.781337 2.019455 0.874241 14 1 0 0.781072 -2.019396 -0.874904 15 16 0 1.807166 -0.000084 0.000039 16 8 0 2.539938 0.001244 1.247554 17 8 0 2.541027 -0.001097 -1.246867 18 1 0 0.781544 -2.018933 0.876665 19 1 0 0.781678 2.018586 -0.877391 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5248104 0.6763201 0.6004218 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 340.9693661048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001473 -0.000015 -0.000004 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101640350940 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156430 0.000008374 0.000061867 2 6 0.000164386 -0.000018913 -0.000058257 3 6 -0.000056220 -0.000215164 -0.000005791 4 6 -0.000267734 0.000125474 -0.000006139 5 6 0.000268403 0.000127223 0.000006537 6 6 0.000053061 -0.000222494 0.000005689 7 6 0.000434121 0.000465829 0.000290529 8 6 -0.000393268 0.000514360 -0.000296022 9 1 0.000017589 0.000024902 -0.000007055 10 1 0.000029066 -0.000044484 0.000031390 11 1 -0.000028984 -0.000044789 -0.000031480 12 1 -0.000017209 0.000026512 0.000006866 13 1 -0.000192203 -0.000100161 -0.000084132 14 1 0.000175431 -0.000115870 0.000087061 15 16 -0.000050375 -0.000232732 0.000017736 16 8 0.000104137 -0.000160334 0.000513259 17 8 -0.000075971 -0.000126879 -0.000537584 18 1 -0.000051388 -0.000007364 0.000225160 19 1 0.000043589 -0.000003492 -0.000219633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537584 RMS 0.000197367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542274 RMS 0.000125001 Search for a local minimum. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 DE= -2.65D-05 DEPred=-2.15D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 1.6971D+00 1.1428D-01 Trust test= 1.23D+00 RLast= 3.81D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 0 -1 1 0 0 0 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00644 0.01741 0.01842 0.02085 0.02116 Eigenvalues --- 0.02129 0.02181 0.02187 0.02240 0.03307 Eigenvalues --- 0.03411 0.05168 0.06769 0.06922 0.07540 Eigenvalues --- 0.08157 0.08782 0.10261 0.10835 0.10886 Eigenvalues --- 0.12701 0.12993 0.16000 0.16000 0.16160 Eigenvalues --- 0.18671 0.20844 0.22000 0.22997 0.24127 Eigenvalues --- 0.24668 0.27631 0.33654 0.33804 0.33870 Eigenvalues --- 0.34185 0.35696 0.36156 0.37224 0.37230 Eigenvalues --- 0.37231 0.40804 0.41943 0.41950 0.47664 Eigenvalues --- 0.48728 0.51488 0.67620 0.72179 0.74305 Eigenvalues --- 2.12361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-3.27523932D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38367 -0.39535 -0.08565 0.09733 Iteration 1 RMS(Cart)= 0.00091472 RMS(Int)= 0.00001493 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00001491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68142 -0.00012 -0.00023 0.00038 0.00018 2.68160 R2 2.63348 -0.00013 -0.00070 0.00001 -0.00069 2.63279 R3 2.81758 -0.00018 -0.00029 -0.00029 -0.00057 2.81701 R4 2.63347 -0.00013 -0.00069 0.00001 -0.00068 2.63279 R5 2.81769 -0.00021 -0.00032 -0.00032 -0.00063 2.81706 R6 2.64933 0.00009 0.00093 -0.00022 0.00070 2.65003 R7 2.05677 0.00002 -0.00001 0.00001 0.00000 2.05677 R8 2.63853 -0.00020 -0.00048 -0.00040 -0.00090 2.63764 R9 2.05879 -0.00003 -0.00001 -0.00009 -0.00010 2.05869 R10 2.64932 0.00009 0.00093 -0.00022 0.00071 2.65003 R11 2.05880 -0.00003 -0.00001 -0.00009 -0.00010 2.05869 R12 2.05677 0.00002 -0.00001 0.00001 0.00000 2.05677 R13 2.09649 0.00020 0.00092 0.00002 0.00095 2.09743 R14 3.36262 0.00011 0.00038 0.00006 0.00042 3.36305 R15 2.09815 -0.00021 -0.00088 -0.00008 -0.00095 2.09720 R16 2.09650 0.00020 0.00086 0.00004 0.00090 2.09740 R17 3.36240 0.00013 0.00049 0.00008 0.00055 3.36295 R18 2.09822 -0.00022 -0.00090 -0.00009 -0.00099 2.09723 R19 2.73407 -0.00037 -0.00067 -0.00009 -0.00076 2.73330 R20 2.73412 -0.00040 -0.00071 -0.00009 -0.00080 2.73332 A1 2.09669 0.00001 0.00017 -0.00013 0.00005 2.09673 A2 2.01515 -0.00005 -0.00032 -0.00013 -0.00039 2.01476 A3 2.17135 0.00004 0.00014 0.00026 0.00035 2.17170 A4 2.09673 0.00001 0.00017 -0.00015 0.00003 2.09676 A5 2.01515 -0.00005 -0.00031 -0.00013 -0.00039 2.01476 A6 2.17130 0.00005 0.00013 0.00028 0.00036 2.17166 A7 2.08386 0.00001 -0.00008 0.00006 0.00000 2.08386 A8 2.10111 0.00002 0.00052 0.00006 0.00058 2.10168 A9 2.09822 -0.00003 -0.00044 -0.00012 -0.00058 2.09765 A10 2.10261 -0.00002 -0.00012 0.00008 -0.00003 2.10257 A11 2.08704 -0.00004 -0.00023 -0.00030 -0.00054 2.08650 A12 2.09354 0.00006 0.00036 0.00022 0.00057 2.09411 A13 2.10261 -0.00002 -0.00012 0.00008 -0.00003 2.10257 A14 2.09353 0.00006 0.00035 0.00022 0.00057 2.09411 A15 2.08704 -0.00004 -0.00024 -0.00030 -0.00054 2.08650 A16 2.08388 0.00001 -0.00008 0.00005 -0.00001 2.08387 A17 2.10107 0.00002 0.00052 0.00008 0.00059 2.10166 A18 2.09824 -0.00003 -0.00044 -0.00013 -0.00059 2.09765 A19 1.94665 0.00001 -0.00062 0.00073 0.00009 1.94674 A20 1.83555 0.00022 0.00078 0.00027 0.00110 1.83664 A21 1.94685 -0.00006 0.00112 -0.00039 0.00074 1.94759 A22 1.95994 -0.00009 -0.00145 0.00040 -0.00107 1.95887 A23 1.81877 -0.00004 -0.00055 -0.00048 -0.00103 1.81775 A24 1.95948 -0.00006 0.00067 -0.00052 0.00016 1.95964 A25 1.94652 0.00002 -0.00056 0.00075 0.00017 1.94669 A26 1.83557 0.00022 0.00076 0.00028 0.00108 1.83665 A27 1.94672 -0.00005 0.00119 -0.00036 0.00084 1.94757 A28 1.96033 -0.00011 -0.00159 0.00027 -0.00134 1.95899 A29 1.81863 -0.00003 -0.00048 -0.00044 -0.00093 1.81770 A30 1.95947 -0.00006 0.00063 -0.00049 0.00016 1.95963 A31 1.72336 -0.00034 -0.00111 -0.00029 -0.00140 1.72196 A32 1.90652 0.00040 0.00081 0.00064 0.00145 1.90797 A33 1.90691 0.00037 0.00055 0.00058 0.00113 1.90803 A34 2.07855 -0.00054 -0.00260 -0.00056 -0.00316 2.07538 A35 3.98507 -0.00014 -0.00179 0.00008 -0.00171 3.98336 A36 3.98545 -0.00017 -0.00205 0.00002 -0.00204 3.98342 A37 4.07555 -0.00003 -0.00045 0.00007 -0.00037 4.07518 A38 4.07518 0.00000 -0.00020 0.00017 -0.00003 4.07515 D1 -0.00006 0.00000 0.00151 -0.00074 0.00076 0.00070 D2 -3.14136 0.00000 0.00034 -0.00016 0.00016 -3.14120 D3 -3.14136 0.00000 0.00040 -0.00019 0.00019 -3.14117 D4 0.00053 0.00000 -0.00077 0.00039 -0.00041 0.00011 D5 -0.00006 0.00000 -0.00094 0.00050 -0.00043 -0.00049 D6 3.14154 0.00000 -0.00146 0.00085 -0.00061 3.14094 D7 3.14121 0.00000 0.00029 -0.00010 0.00019 3.14140 D8 -0.00037 0.00000 -0.00023 0.00024 0.00002 -0.00036 D9 -2.12952 -0.00004 0.00221 -0.00132 0.00089 -2.12864 D10 -0.00063 0.00000 0.00060 -0.00026 0.00033 -0.00029 D11 2.12783 0.00004 0.00259 -0.00094 0.00165 2.12947 D12 1.01238 -0.00004 0.00104 -0.00074 0.00029 1.01266 D13 3.14128 0.00000 -0.00057 0.00032 -0.00027 3.14101 D14 -1.01346 0.00004 0.00142 -0.00036 0.00105 -1.01241 D15 -0.00007 0.00000 -0.00095 0.00052 -0.00043 -0.00050 D16 3.14154 0.00000 -0.00147 0.00086 -0.00061 3.14093 D17 3.14120 0.00000 0.00034 -0.00011 0.00023 3.14143 D18 -0.00037 0.00000 -0.00019 0.00023 0.00005 -0.00032 D19 -2.12945 -0.00002 0.00236 -0.00124 0.00111 -2.12834 D20 -0.00014 0.00000 0.00059 -0.00031 0.00027 0.00013 D21 2.12824 0.00004 0.00257 -0.00093 0.00163 2.12987 D22 1.01245 -0.00003 0.00113 -0.00064 0.00048 1.01293 D23 -3.14143 0.00000 -0.00064 0.00030 -0.00036 3.14140 D24 -1.01304 0.00004 0.00134 -0.00033 0.00100 -1.01205 D25 0.00033 0.00000 -0.00016 -0.00007 -0.00022 0.00011 D26 -3.14072 -0.00001 -0.00065 -0.00020 -0.00085 -3.14156 D27 -3.14128 0.00000 0.00037 -0.00041 -0.00004 -3.14132 D28 0.00085 -0.00001 -0.00013 -0.00054 -0.00066 0.00019 D29 -0.00046 0.00001 0.00073 -0.00017 0.00056 0.00010 D30 3.14059 0.00001 0.00122 -0.00003 0.00118 -3.14141 D31 3.14059 0.00001 0.00123 -0.00004 0.00118 -3.14142 D32 -0.00155 0.00002 0.00171 0.00010 0.00181 0.00026 D33 0.00032 0.00000 -0.00017 -0.00005 -0.00022 0.00010 D34 -3.14128 0.00000 0.00035 -0.00040 -0.00004 -3.14133 D35 -3.14073 -0.00001 -0.00066 -0.00019 -0.00085 -3.14157 D36 0.00085 -0.00001 -0.00014 -0.00053 -0.00067 0.00018 D37 0.00047 0.00000 -0.00021 0.00006 -0.00015 0.00032 D38 -1.99032 -0.00006 -0.00144 0.00017 -0.00126 -1.99158 D39 2.12071 0.00010 -0.00129 0.00135 0.00007 2.12078 D40 0.12993 0.00005 -0.00252 0.00146 -0.00105 0.12888 D41 -2.11977 -0.00004 -0.00251 0.00066 -0.00185 -2.12162 D42 2.17263 -0.00010 -0.00374 0.00078 -0.00296 2.16967 D43 -0.00021 0.00000 -0.00020 0.00014 -0.00006 -0.00026 D44 -1.99111 -0.00005 -0.00134 0.00024 -0.00109 -1.99220 D45 2.12012 0.00011 -0.00130 0.00138 0.00009 2.12021 D46 0.12921 0.00006 -0.00243 0.00149 -0.00095 0.12827 D47 -2.12030 -0.00004 -0.00256 0.00068 -0.00188 -2.12218 D48 2.17198 -0.00009 -0.00369 0.00078 -0.00291 2.16907 Item Value Threshold Converged? Maximum Force 0.000542 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.004771 0.001800 NO RMS Displacement 0.000915 0.001200 YES Predicted change in Energy=-3.636327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.090319 -0.180670 0.063861 2 6 0 -3.677041 -0.180524 -0.063920 3 6 0 -2.980492 1.024450 -0.126312 4 6 0 -3.688795 2.233068 -0.062295 5 6 0 -5.078945 2.232935 0.062918 6 6 0 -5.787050 1.024186 0.126596 7 6 0 -5.727872 -1.526922 0.121422 8 6 0 -3.039228 -1.526664 -0.121825 9 1 0 -1.896477 1.029914 -0.223695 10 1 0 -3.146621 3.176733 -0.110885 11 1 0 -5.621275 3.176499 0.111768 12 1 0 -6.871067 1.029439 0.223986 13 1 0 -6.472573 -1.660200 -0.690714 14 1 0 -2.294745 -1.660071 0.690470 15 16 0 -4.383450 -2.686560 -0.000713 16 8 0 -4.496315 -3.421058 -1.241622 17 8 0 -4.270525 -3.422219 1.239511 18 1 0 -2.451039 -1.660077 -1.053439 19 1 0 -6.315697 -1.660852 1.053171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419042 0.000000 3 C 2.437180 1.393211 0.000000 4 C 2.793978 2.413622 1.402337 0.000000 5 C 2.413632 2.793959 2.428940 1.395778 0.000000 6 C 1.393215 2.437162 2.817929 2.428940 1.402334 7 C 1.490699 2.460293 3.757521 4.281251 3.815895 8 C 2.460316 1.490722 2.551794 3.815897 4.281257 9 H 3.427656 2.158958 1.088394 2.164725 3.414309 10 H 3.883381 3.399225 2.158741 1.089412 2.157507 11 H 3.399234 3.883364 3.414927 2.157507 1.089413 12 H 2.158951 3.427638 3.906316 3.414313 2.164728 13 H 2.160791 3.224485 4.440779 4.827200 4.203173 14 H 3.224360 2.160765 2.888604 4.203161 4.827120 15 S 2.604481 2.604462 3.969340 4.968811 4.968822 16 O 3.543619 3.543903 4.827440 5.831984 5.831716 17 O 3.544271 3.543972 4.827268 5.832270 5.832553 18 H 3.225337 2.161321 2.889043 4.203687 4.827804 19 H 2.161302 3.225177 4.441353 4.827784 4.203777 6 7 8 9 10 6 C 0.000000 7 C 2.551800 0.000000 8 C 3.757535 2.699624 0.000000 9 H 3.906314 4.619102 2.802205 0.000000 10 H 3.414926 5.370400 4.704636 2.486849 0.000000 11 H 2.158738 4.704639 5.370407 4.312131 2.484650 12 H 1.088397 2.802214 4.619117 4.994694 4.312135 13 H 2.888575 1.109913 3.482718 5.328740 5.898651 14 H 4.440651 3.482514 1.109898 2.868856 4.976197 15 S 3.969375 1.779647 1.779596 4.477381 5.993338 16 O 4.826821 2.638630 2.639275 5.254187 6.828696 17 O 4.827933 2.639343 2.638646 5.253434 6.828828 18 H 4.441477 3.483627 1.109807 2.869158 4.976644 19 H 2.889194 1.109790 3.483371 5.329176 5.899178 11 12 13 14 15 11 H 0.000000 12 H 2.486853 0.000000 13 H 4.976177 2.868734 0.000000 14 H 5.898568 5.328583 4.400217 0.000000 15 S 5.993356 4.477430 2.427746 2.427778 0.000000 16 O 6.828246 5.253035 2.703648 3.417742 1.446402 17 O 6.829304 5.254652 3.417527 2.703760 1.446410 18 H 5.899200 5.329349 4.037858 1.750898 2.428191 19 H 4.976789 2.869434 1.750927 4.037278 2.428235 16 17 18 19 16 O 0.000000 17 O 2.491386 0.000000 18 H 2.705479 3.416620 0.000000 19 H 3.416803 2.705524 4.401521 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698502 0.709539 -0.000457 2 6 0 -0.698500 -0.709503 0.000246 3 6 0 -1.903401 -1.408966 0.000252 4 6 0 -3.112094 -0.697902 0.000169 5 6 0 -3.112106 0.697875 -0.000048 6 6 0 -1.903431 1.408963 -0.000301 7 6 0 0.647684 1.349825 -0.000964 8 6 0 0.647707 -1.349799 0.000527 9 1 0 -1.908753 -2.497348 0.000169 10 1 0 -4.055702 -1.242347 0.000201 11 1 0 -4.055726 1.242302 0.000057 12 1 0 -1.908797 2.497346 -0.000221 13 1 0 0.781069 2.018818 0.874572 14 1 0 0.781005 -2.018534 -0.875202 15 16 0 1.807462 -0.000012 0.000047 16 8 0 2.542212 0.001348 1.245929 17 8 0 2.542868 -0.001340 -1.245456 18 1 0 0.781367 -2.019040 0.875697 19 1 0 0.781367 2.018744 -0.876355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5270861 0.6759429 0.6000769 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 340.9597767074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 -0.000011 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101644777319 A.U. after 12 cycles NFock= 11 Conv=0.87D-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 -0.000141633 -0.000067092 0.000014551 2 6 0.000149098 -0.000079924 -0.000011609 3 6 -0.000014023 0.000051266 -0.000000261 4 6 0.000024626 -0.000000782 0.000010516 5 6 -0.000024074 0.000000631 -0.000010896 6 6 0.000010283 0.000045677 -0.000000054 7 6 0.000206047 0.000081596 -0.000091533 8 6 -0.000197303 0.000105763 0.000076762 9 1 0.000014468 -0.000007061 -0.000016229 10 1 0.000018673 -0.000004543 -0.000004135 11 1 -0.000018540 -0.000004802 0.000004304 12 1 -0.000013935 -0.000006058 0.000016082 13 1 -0.000060898 -0.000022244 0.000035380 14 1 0.000062162 -0.000028440 -0.000028250 15 16 -0.000012591 0.000072607 0.000006915 16 8 0.000027830 -0.000072553 0.000012925 17 8 -0.000026909 -0.000064703 -0.000017849 18 1 0.000026252 0.000000768 -0.000002662 19 1 -0.000029534 -0.000000105 0.000006039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206047 RMS 0.000059925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113580 RMS 0.000027451 Search for a local minimum. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 DE= -4.43D-06 DEPred=-3.64D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 9.65D-03 DXNew= 1.6971D+00 2.8956D-02 Trust test= 1.22D+00 RLast= 9.65D-03 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 0 0 0 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00621 0.01741 0.01881 0.02085 0.02111 Eigenvalues --- 0.02133 0.02187 0.02215 0.02240 0.03410 Eigenvalues --- 0.03605 0.05166 0.06777 0.06909 0.07183 Eigenvalues --- 0.08151 0.08785 0.10271 0.10753 0.10883 Eigenvalues --- 0.12183 0.12716 0.16000 0.16000 0.16185 Eigenvalues --- 0.18717 0.20030 0.22000 0.23005 0.24125 Eigenvalues --- 0.24666 0.25485 0.33654 0.33743 0.33804 Eigenvalues --- 0.33890 0.35574 0.36238 0.37221 0.37230 Eigenvalues --- 0.37232 0.40581 0.41547 0.41943 0.47664 Eigenvalues --- 0.48581 0.51997 0.69280 0.72967 0.74496 Eigenvalues --- 2.12358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.77214977D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53048 -0.70524 0.16611 0.05600 -0.04735 Iteration 1 RMS(Cart)= 0.00033149 RMS(Int)= 0.00000666 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68160 0.00007 0.00021 0.00006 0.00026 2.68186 R2 2.63279 0.00003 -0.00003 -0.00003 -0.00007 2.63272 R3 2.81701 -0.00006 -0.00018 -0.00006 -0.00025 2.81677 R4 2.63279 0.00003 -0.00003 -0.00003 -0.00006 2.63272 R5 2.81706 -0.00007 -0.00020 -0.00007 -0.00028 2.81678 R6 2.65003 0.00000 -0.00006 0.00019 0.00013 2.65016 R7 2.05677 0.00002 0.00001 0.00005 0.00005 2.05682 R8 2.63764 0.00005 -0.00022 0.00020 -0.00002 2.63762 R9 2.05869 0.00001 -0.00004 0.00008 0.00003 2.05872 R10 2.65003 0.00000 -0.00006 0.00019 0.00013 2.65016 R11 2.05869 0.00001 -0.00004 0.00008 0.00003 2.05872 R12 2.05677 0.00002 0.00001 0.00004 0.00005 2.05682 R13 2.09743 0.00002 0.00010 -0.00004 0.00006 2.09749 R14 3.36305 -0.00002 0.00000 -0.00010 -0.00009 3.36295 R15 2.09720 0.00002 -0.00012 0.00017 0.00005 2.09725 R16 2.09740 0.00002 0.00011 -0.00003 0.00009 2.09749 R17 3.36295 0.00000 0.00002 -0.00010 -0.00007 3.36288 R18 2.09723 0.00002 -0.00013 0.00016 0.00004 2.09727 R19 2.73330 0.00002 -0.00009 0.00011 0.00002 2.73333 R20 2.73332 0.00002 -0.00009 0.00011 0.00002 2.73333 A1 2.09673 -0.00001 -0.00006 0.00003 -0.00003 2.09670 A2 2.01476 -0.00003 -0.00006 -0.00007 -0.00016 2.01460 A3 2.17170 0.00003 0.00013 0.00004 0.00019 2.17188 A4 2.09676 -0.00001 -0.00007 0.00002 -0.00005 2.09671 A5 2.01476 -0.00003 -0.00006 -0.00008 -0.00016 2.01460 A6 2.17166 0.00004 0.00014 0.00005 0.00021 2.17187 A7 2.08386 0.00001 0.00004 0.00003 0.00007 2.08392 A8 2.10168 -0.00001 0.00004 -0.00008 -0.00003 2.10165 A9 2.09765 0.00000 -0.00008 0.00005 -0.00003 2.09761 A10 2.10257 0.00000 0.00003 -0.00005 -0.00002 2.10255 A11 2.08650 -0.00002 -0.00017 -0.00003 -0.00020 2.08630 A12 2.09411 0.00002 0.00014 0.00008 0.00022 2.09433 A13 2.10257 0.00000 0.00003 -0.00005 -0.00002 2.10255 A14 2.09411 0.00002 0.00014 0.00008 0.00022 2.09433 A15 2.08650 -0.00002 -0.00017 -0.00003 -0.00020 2.08630 A16 2.08387 0.00000 0.00004 0.00003 0.00006 2.08393 A17 2.10166 -0.00001 0.00005 -0.00008 -0.00002 2.10164 A18 2.09765 0.00000 -0.00009 0.00005 -0.00004 2.09762 A19 1.94674 0.00001 0.00030 0.00017 0.00047 1.94721 A20 1.83664 0.00005 0.00021 0.00012 0.00031 1.83695 A21 1.94759 -0.00002 -0.00006 -0.00011 -0.00018 1.94740 A22 1.95887 0.00000 0.00009 0.00017 0.00027 1.95914 A23 1.81775 -0.00003 -0.00033 -0.00026 -0.00059 1.81716 A24 1.95964 -0.00002 -0.00018 -0.00008 -0.00027 1.95937 A25 1.94669 0.00001 0.00031 0.00017 0.00049 1.94718 A26 1.83665 0.00005 0.00021 0.00013 0.00031 1.83697 A27 1.94757 -0.00002 -0.00004 -0.00011 -0.00016 1.94741 A28 1.95899 -0.00001 0.00001 0.00015 0.00017 1.95916 A29 1.81770 -0.00002 -0.00031 -0.00025 -0.00056 1.81714 A30 1.95963 -0.00002 -0.00017 -0.00008 -0.00025 1.95938 A31 1.72196 -0.00005 -0.00020 -0.00010 -0.00030 1.72166 A32 1.90797 0.00009 0.00048 0.00004 0.00052 1.90849 A33 1.90803 0.00009 0.00043 0.00003 0.00046 1.90849 A34 2.07538 -0.00011 -0.00043 -0.00013 -0.00056 2.07482 A35 3.98336 -0.00002 0.00005 -0.00010 -0.00004 3.98331 A36 3.98342 -0.00003 0.00000 -0.00010 -0.00010 3.98331 A37 4.07518 0.00001 0.00007 -0.00001 0.00005 4.07523 A38 4.07515 0.00001 0.00013 -0.00007 0.00006 4.07521 D1 0.00070 -0.00001 -0.00051 -0.00008 -0.00059 0.00011 D2 -3.14120 -0.00001 -0.00034 -0.00003 -0.00036 -3.14157 D3 -3.14117 -0.00001 -0.00036 -0.00004 -0.00039 -3.14156 D4 0.00011 -0.00001 -0.00019 0.00001 -0.00016 -0.00005 D5 -0.00049 0.00001 0.00034 0.00009 0.00044 -0.00006 D6 3.14094 0.00001 0.00050 0.00006 0.00056 3.14150 D7 3.14140 0.00001 0.00017 0.00005 0.00021 -3.14157 D8 -0.00036 0.00001 0.00033 0.00001 0.00034 -0.00002 D9 -2.12864 -0.00003 -0.00028 -0.00038 -0.00066 -2.12930 D10 -0.00029 0.00001 0.00014 -0.00001 0.00014 -0.00016 D11 2.12947 0.00001 -0.00001 -0.00009 -0.00010 2.12937 D12 1.01266 -0.00003 -0.00011 -0.00034 -0.00044 1.01222 D13 3.14101 0.00001 0.00030 0.00004 0.00035 3.14136 D14 -1.01241 0.00001 0.00015 -0.00005 0.00011 -1.01230 D15 -0.00050 0.00001 0.00036 0.00009 0.00044 -0.00006 D16 3.14093 0.00001 0.00051 0.00006 0.00057 3.14150 D17 3.14143 0.00001 0.00017 0.00003 0.00020 -3.14156 D18 -0.00032 0.00001 0.00032 0.00000 0.00032 0.00000 D19 -2.12834 -0.00002 -0.00022 -0.00037 -0.00059 -2.12893 D20 0.00013 0.00001 0.00011 -0.00001 0.00010 0.00023 D21 2.12987 0.00001 -0.00001 -0.00009 -0.00010 2.12977 D22 1.01293 -0.00002 -0.00004 -0.00031 -0.00035 1.01258 D23 3.14140 0.00001 0.00029 0.00004 0.00033 -3.14145 D24 -1.01205 0.00001 0.00017 -0.00003 0.00014 -1.01191 D25 0.00011 0.00000 -0.00004 -0.00011 -0.00015 -0.00004 D26 -3.14156 0.00000 -0.00013 0.00005 -0.00008 3.14154 D27 -3.14132 0.00000 -0.00019 -0.00008 -0.00028 3.14158 D28 0.00019 0.00000 -0.00029 0.00008 -0.00021 -0.00002 D29 0.00010 0.00000 -0.00013 0.00012 0.00000 0.00010 D30 -3.14141 0.00000 -0.00002 -0.00005 -0.00007 -3.14149 D31 -3.14142 0.00000 -0.00003 -0.00004 -0.00007 -3.14149 D32 0.00026 0.00000 0.00007 -0.00021 -0.00014 0.00012 D33 0.00010 0.00000 -0.00003 -0.00012 -0.00015 -0.00004 D34 -3.14133 0.00000 -0.00019 -0.00008 -0.00027 3.14159 D35 -3.14157 0.00000 -0.00013 0.00006 -0.00007 3.14154 D36 0.00018 0.00000 -0.00029 0.00009 -0.00020 -0.00002 D37 0.00032 0.00000 -0.00006 0.00000 -0.00007 0.00025 D38 -1.99158 -0.00001 0.00001 -0.00009 -0.00008 -1.99166 D39 2.12078 0.00004 0.00049 0.00038 0.00087 2.12165 D40 0.12888 0.00003 0.00056 0.00029 0.00085 0.12973 D41 -2.12162 0.00000 0.00001 0.00010 0.00012 -2.12150 D42 2.16967 -0.00001 0.00008 0.00002 0.00010 2.16977 D43 -0.00026 0.00000 -0.00002 0.00001 -0.00001 -0.00028 D44 -1.99220 -0.00001 0.00006 -0.00003 0.00003 -1.99218 D45 2.12021 0.00004 0.00051 0.00038 0.00089 2.12109 D46 0.12827 0.00004 0.00058 0.00034 0.00093 0.12919 D47 -2.12218 0.00000 0.00002 0.00011 0.00012 -2.12205 D48 2.16907 -0.00001 0.00009 0.00007 0.00016 2.16923 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001506 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-2.043289D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.419 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4907 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4907 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1099 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7796 -DE/DX = 0.0 ! ! R15 R(7,19) 1.1098 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7796 -DE/DX = 0.0 ! ! R18 R(8,18) 1.1098 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.134 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4371 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.429 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1357 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4373 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.427 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3962 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4175 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1863 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4685 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5479 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9837 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4686 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9835 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5478 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.397 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4164 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1866 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5399 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.232 -DE/DX = 0.0001 ! ! A21 A(1,7,19) 111.5886 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.235 -DE/DX = 0.0 ! ! A23 A(13,7,19) 104.1492 -DE/DX = 0.0 ! ! A24 A(15,7,19) 112.2791 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.537 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2324 -DE/DX = 0.0001 ! ! A27 A(2,8,18) 111.5874 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2418 -DE/DX = 0.0 ! ! A29 A(14,8,18) 104.1466 -DE/DX = 0.0 ! ! A30 A(15,8,18) 112.2784 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6612 -DE/DX = -0.0001 ! ! A32 A(7,15,16) 109.3188 -DE/DX = 0.0001 ! ! A33 A(8,15,17) 109.3223 -DE/DX = 0.0001 ! ! A34 A(16,15,17) 118.9107 -DE/DX = -0.0001 ! ! A35 L(7,15,17,16,-1) 228.2295 -DE/DX = 0.0 ! ! A36 L(8,15,16,17,-1) 228.2329 -DE/DX = 0.0 ! ! A37 L(7,15,17,16,-2) 233.4904 -DE/DX = 0.0 ! ! A38 L(8,15,16,17,-2) 233.4886 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0401 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9777 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9758 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0065 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0283 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9623 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0109 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0204 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -121.9621 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0169 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) 122.0097 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 58.0214 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.9666 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) -58.0069 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0286 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.9621 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -180.0092 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0186 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -121.9448 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0073 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 122.0326 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 58.0366 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -180.0112 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -57.9859 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0061 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 180.0016 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 180.0154 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0109 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0055 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.9898 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.99 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0148 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0058 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0152 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.001 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0104 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0184 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -114.1091 -DE/DX = 0.0 ! ! D39 D(13,7,15,8) 121.5117 -DE/DX = 0.0 ! ! D40 D(13,7,15,16) 7.3843 -DE/DX = 0.0 ! ! D41 D(19,7,15,8) -121.5597 -DE/DX = 0.0 ! ! D42 D(19,7,15,16) 124.3128 -DE/DX = 0.0 ! ! D43 D(2,8,15,7) -0.0152 -DE/DX = 0.0 ! ! D44 D(2,8,15,17) -114.1449 -DE/DX = 0.0 ! ! D45 D(14,8,15,7) 121.4789 -DE/DX = 0.0 ! ! D46 D(14,8,15,17) 7.3492 -DE/DX = 0.0 ! ! D47 D(18,8,15,7) -121.5917 -DE/DX = 0.0 ! ! D48 D(18,8,15,17) 124.2785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.090319 -0.180670 0.063861 2 6 0 -3.677041 -0.180524 -0.063920 3 6 0 -2.980492 1.024450 -0.126312 4 6 0 -3.688795 2.233068 -0.062295 5 6 0 -5.078945 2.232935 0.062918 6 6 0 -5.787050 1.024186 0.126596 7 6 0 -5.727872 -1.526922 0.121422 8 6 0 -3.039228 -1.526664 -0.121825 9 1 0 -1.896477 1.029914 -0.223695 10 1 0 -3.146621 3.176733 -0.110885 11 1 0 -5.621275 3.176499 0.111768 12 1 0 -6.871067 1.029439 0.223986 13 1 0 -6.472573 -1.660200 -0.690714 14 1 0 -2.294745 -1.660071 0.690470 15 16 0 -4.383450 -2.686560 -0.000713 16 8 0 -4.496315 -3.421058 -1.241622 17 8 0 -4.270525 -3.422219 1.239511 18 1 0 -2.451039 -1.660077 -1.053439 19 1 0 -6.315697 -1.660852 1.053171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419042 0.000000 3 C 2.437180 1.393211 0.000000 4 C 2.793978 2.413622 1.402337 0.000000 5 C 2.413632 2.793959 2.428940 1.395778 0.000000 6 C 1.393215 2.437162 2.817929 2.428940 1.402334 7 C 1.490699 2.460293 3.757521 4.281251 3.815895 8 C 2.460316 1.490722 2.551794 3.815897 4.281257 9 H 3.427656 2.158958 1.088394 2.164725 3.414309 10 H 3.883381 3.399225 2.158741 1.089412 2.157507 11 H 3.399234 3.883364 3.414927 2.157507 1.089413 12 H 2.158951 3.427638 3.906316 3.414313 2.164728 13 H 2.160791 3.224485 4.440779 4.827200 4.203173 14 H 3.224360 2.160765 2.888604 4.203161 4.827120 15 S 2.604481 2.604462 3.969340 4.968811 4.968822 16 O 3.543619 3.543903 4.827440 5.831984 5.831716 17 O 3.544271 3.543972 4.827268 5.832270 5.832553 18 H 3.225337 2.161321 2.889043 4.203687 4.827804 19 H 2.161302 3.225177 4.441353 4.827784 4.203777 6 7 8 9 10 6 C 0.000000 7 C 2.551800 0.000000 8 C 3.757535 2.699624 0.000000 9 H 3.906314 4.619102 2.802205 0.000000 10 H 3.414926 5.370400 4.704636 2.486849 0.000000 11 H 2.158738 4.704639 5.370407 4.312131 2.484650 12 H 1.088397 2.802214 4.619117 4.994694 4.312135 13 H 2.888575 1.109913 3.482718 5.328740 5.898651 14 H 4.440651 3.482514 1.109898 2.868856 4.976197 15 S 3.969375 1.779647 1.779596 4.477381 5.993338 16 O 4.826821 2.638630 2.639275 5.254187 6.828696 17 O 4.827933 2.639343 2.638646 5.253434 6.828828 18 H 4.441477 3.483627 1.109807 2.869158 4.976644 19 H 2.889194 1.109790 3.483371 5.329176 5.899178 11 12 13 14 15 11 H 0.000000 12 H 2.486853 0.000000 13 H 4.976177 2.868734 0.000000 14 H 5.898568 5.328583 4.400217 0.000000 15 S 5.993356 4.477430 2.427746 2.427778 0.000000 16 O 6.828246 5.253035 2.703648 3.417742 1.446402 17 O 6.829304 5.254652 3.417527 2.703760 1.446410 18 H 5.899200 5.329349 4.037858 1.750898 2.428191 19 H 4.976789 2.869434 1.750927 4.037278 2.428235 16 17 18 19 16 O 0.000000 17 O 2.491386 0.000000 18 H 2.705479 3.416620 0.000000 19 H 3.416803 2.705524 4.401521 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698502 0.709539 -0.000457 2 6 0 -0.698500 -0.709503 0.000246 3 6 0 -1.903401 -1.408966 0.000252 4 6 0 -3.112094 -0.697902 0.000169 5 6 0 -3.112106 0.697875 -0.000048 6 6 0 -1.903431 1.408963 -0.000301 7 6 0 0.647684 1.349825 -0.000964 8 6 0 0.647707 -1.349799 0.000527 9 1 0 -1.908753 -2.497348 0.000169 10 1 0 -4.055702 -1.242347 0.000201 11 1 0 -4.055726 1.242302 0.000057 12 1 0 -1.908797 2.497346 -0.000221 13 1 0 0.781069 2.018818 0.874572 14 1 0 0.781005 -2.018534 -0.875202 15 16 0 1.807462 -0.000012 0.000047 16 8 0 2.542212 0.001348 1.245929 17 8 0 2.542868 -0.001340 -1.245456 18 1 0 0.781367 -2.019040 0.875697 19 1 0 0.781367 2.018744 -0.876355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5270861 0.6759429 0.6000769 ********************************************************************** 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 -- -1.17796 -1.11937 -1.04480 -1.03173 -0.99817 Alpha occ. eigenvalues -- -0.91462 -0.89280 -0.79313 -0.76056 -0.72274 Alpha occ. eigenvalues -- -0.64533 -0.59841 -0.59578 -0.59535 -0.55560 Alpha occ. eigenvalues -- -0.54863 -0.53902 -0.53411 -0.52352 -0.52254 Alpha occ. eigenvalues -- -0.48038 -0.47607 -0.45930 -0.43302 -0.42819 Alpha occ. eigenvalues -- -0.42118 -0.40650 -0.37287 -0.36105 Alpha virt. eigenvalues -- -0.00755 -0.00748 0.02406 0.07691 0.09662 Alpha virt. eigenvalues -- 0.10709 0.12243 0.13364 0.13867 0.14559 Alpha virt. eigenvalues -- 0.15938 0.16282 0.16476 0.16970 0.17226 Alpha virt. eigenvalues -- 0.17733 0.18793 0.19786 0.20414 0.20672 Alpha virt. eigenvalues -- 0.20945 0.21152 0.21495 0.32221 0.32731 Alpha virt. eigenvalues -- 0.32959 0.34535 0.36202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957094 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957104 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169572 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137236 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137232 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169573 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.796908 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.796923 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842468 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848853 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848852 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842467 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772899 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772896 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555794 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924136 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924138 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772923 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772932 Mulliken charges: 1 1 C 0.042906 2 C 0.042896 3 C -0.169572 4 C -0.137236 5 C -0.137232 6 C -0.169573 7 C -0.796908 8 C -0.796923 9 H 0.157532 10 H 0.151147 11 H 0.151148 12 H 0.157533 13 H 0.227101 14 H 0.227104 15 S 2.444206 16 O -0.924136 17 O -0.924138 18 H 0.227077 19 H 0.227068 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042906 2 C 0.042896 3 C -0.012040 4 C 0.013912 5 C 0.013916 6 C -0.012040 7 C -0.342739 8 C -0.342742 15 S 2.444206 16 O -0.924136 17 O -0.924138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5797 Y= -0.0003 Z= -0.0013 Tot= 5.5797 N-N= 3.409597767074D+02 E-N=-6.097607147716D+02 KE=-3.445663519125D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C8H8O2S1|DR1615|29-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-5.0903186721,-0.1806697808,0.0638608127|C,-3.677 0413885,-0.1805244218,-0.0639197812|C,-2.9804923201,1.0244497793,-0.12 63115088|C,-3.6887951219,2.2330680664,-0.0622954088|C,-5.0789450802,2. 2329350644,0.0629178454|C,-5.7870496856,1.0241857682,0.1265958413|C,-5 .7278715053,-1.5269224236,0.1214215513|C,-3.0392281626,-1.5266642282,- 0.1218246139|H,-1.8964771082,1.0299141716,-0.2236954266|H,-3.146621280 1,3.1767333239,-0.1108848082|H,-5.6212746204,3.1764985884,0.1117675904 |H,-6.8710674838,1.0294392944,0.2239858683|H,-6.4725726105,-1.66020000 99,-0.6907141507|H,-2.2947447964,-1.660070763,0.6904695816|S,-4.383450 4399,-2.6865602321,-0.000712533|O,-4.496315276,-3.4210577406,-1.241621 515|O,-4.2705253887,-3.4222185863,1.2395114145|H,-2.4510393787,-1.6600 774117,-1.0534390842|H,-6.315697331,-1.6608524887,1.053170895||Version =EM64W-G09RevD.01|State=1-A|HF=-0.1016448|RMSD=8.651e-009|RMSF=5.992e- 005|Dipole=-0.0000212,2.1952274,0.0009716|PG=C01 [X(C8H8O2S1)]||@ EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 8 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 09:59:17 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: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.0903186721,-0.1806697808,0.0638608127 C,0,-3.6770413885,-0.1805244218,-0.0639197812 C,0,-2.9804923201,1.0244497793,-0.1263115088 C,0,-3.6887951219,2.2330680664,-0.0622954088 C,0,-5.0789450802,2.2329350644,0.0629178454 C,0,-5.7870496856,1.0241857682,0.1265958413 C,0,-5.7278715053,-1.5269224236,0.1214215513 C,0,-3.0392281626,-1.5266642282,-0.1218246139 H,0,-1.8964771082,1.0299141716,-0.2236954266 H,0,-3.1466212801,3.1767333239,-0.1108848082 H,0,-5.6212746204,3.1764985884,0.1117675904 H,0,-6.8710674838,1.0294392944,0.2239858683 H,0,-6.4725726105,-1.6602000099,-0.6907141507 H,0,-2.2947447964,-1.660070763,0.6904695816 S,0,-4.3834504399,-2.6865602321,-0.000712533 O,0,-4.496315276,-3.4210577406,-1.241621515 O,0,-4.2705253887,-3.4222185863,1.2395114145 H,0,-2.4510393787,-1.6600774117,-1.0534390842 H,0,-6.315697331,-1.6608524887,1.053170895 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.419 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4907 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4907 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7796 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.1098 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.1099 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7796 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.1098 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.134 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4371 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.429 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1357 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4373 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.427 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3962 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4175 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1863 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4685 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5479 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9837 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4686 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9835 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5478 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.397 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4164 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1866 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5399 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.232 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 111.5886 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.235 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 104.1492 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 112.2791 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.537 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2324 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 111.5874 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2418 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 104.1466 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 112.2784 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6612 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.3188 calculate D2E/DX2 analytically ! ! A33 A(8,15,17) 109.3223 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 118.9107 calculate D2E/DX2 analytically ! ! A35 L(7,15,17,16,-1) 228.2295 calculate D2E/DX2 analytically ! ! A36 L(8,15,16,17,-1) 228.2329 calculate D2E/DX2 analytically ! ! A37 L(7,15,17,16,-2) 233.4904 calculate D2E/DX2 analytically ! ! A38 L(8,15,16,17,-2) 233.4886 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0401 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9777 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9758 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0065 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0283 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9623 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9891 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0204 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -121.9621 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0169 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) 122.0097 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 58.0214 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9666 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) -58.0069 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0286 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.9621 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9908 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0186 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -121.9448 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0073 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 122.0326 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 58.0366 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 179.9888 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -57.9859 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0061 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.9984 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.9846 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0109 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0055 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.9898 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.99 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0148 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0058 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9848 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.999 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0104 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0184 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -114.1091 calculate D2E/DX2 analytically ! ! D39 D(13,7,15,8) 121.5117 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,16) 7.3843 calculate D2E/DX2 analytically ! ! D41 D(19,7,15,8) -121.5597 calculate D2E/DX2 analytically ! ! D42 D(19,7,15,16) 124.3128 calculate D2E/DX2 analytically ! ! D43 D(2,8,15,7) -0.0152 calculate D2E/DX2 analytically ! ! D44 D(2,8,15,17) -114.1449 calculate D2E/DX2 analytically ! ! D45 D(14,8,15,7) 121.4789 calculate D2E/DX2 analytically ! ! D46 D(14,8,15,17) 7.3492 calculate D2E/DX2 analytically ! ! D47 D(18,8,15,7) -121.5917 calculate D2E/DX2 analytically ! ! D48 D(18,8,15,17) 124.2785 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 -5.090319 -0.180670 0.063861 2 6 0 -3.677041 -0.180524 -0.063920 3 6 0 -2.980492 1.024450 -0.126312 4 6 0 -3.688795 2.233068 -0.062295 5 6 0 -5.078945 2.232935 0.062918 6 6 0 -5.787050 1.024186 0.126596 7 6 0 -5.727872 -1.526922 0.121422 8 6 0 -3.039228 -1.526664 -0.121825 9 1 0 -1.896477 1.029914 -0.223695 10 1 0 -3.146621 3.176733 -0.110885 11 1 0 -5.621275 3.176499 0.111768 12 1 0 -6.871067 1.029439 0.223986 13 1 0 -6.472573 -1.660200 -0.690714 14 1 0 -2.294745 -1.660071 0.690470 15 16 0 -4.383450 -2.686560 -0.000713 16 8 0 -4.496315 -3.421058 -1.241622 17 8 0 -4.270525 -3.422219 1.239511 18 1 0 -2.451039 -1.660077 -1.053439 19 1 0 -6.315697 -1.660852 1.053171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419042 0.000000 3 C 2.437180 1.393211 0.000000 4 C 2.793978 2.413622 1.402337 0.000000 5 C 2.413632 2.793959 2.428940 1.395778 0.000000 6 C 1.393215 2.437162 2.817929 2.428940 1.402334 7 C 1.490699 2.460293 3.757521 4.281251 3.815895 8 C 2.460316 1.490722 2.551794 3.815897 4.281257 9 H 3.427656 2.158958 1.088394 2.164725 3.414309 10 H 3.883381 3.399225 2.158741 1.089412 2.157507 11 H 3.399234 3.883364 3.414927 2.157507 1.089413 12 H 2.158951 3.427638 3.906316 3.414313 2.164728 13 H 2.160791 3.224485 4.440779 4.827200 4.203173 14 H 3.224360 2.160765 2.888604 4.203161 4.827120 15 S 2.604481 2.604462 3.969340 4.968811 4.968822 16 O 3.543619 3.543903 4.827440 5.831984 5.831716 17 O 3.544271 3.543972 4.827268 5.832270 5.832553 18 H 3.225337 2.161321 2.889043 4.203687 4.827804 19 H 2.161302 3.225177 4.441353 4.827784 4.203777 6 7 8 9 10 6 C 0.000000 7 C 2.551800 0.000000 8 C 3.757535 2.699624 0.000000 9 H 3.906314 4.619102 2.802205 0.000000 10 H 3.414926 5.370400 4.704636 2.486849 0.000000 11 H 2.158738 4.704639 5.370407 4.312131 2.484650 12 H 1.088397 2.802214 4.619117 4.994694 4.312135 13 H 2.888575 1.109913 3.482718 5.328740 5.898651 14 H 4.440651 3.482514 1.109898 2.868856 4.976197 15 S 3.969375 1.779647 1.779596 4.477381 5.993338 16 O 4.826821 2.638630 2.639275 5.254187 6.828696 17 O 4.827933 2.639343 2.638646 5.253434 6.828828 18 H 4.441477 3.483627 1.109807 2.869158 4.976644 19 H 2.889194 1.109790 3.483371 5.329176 5.899178 11 12 13 14 15 11 H 0.000000 12 H 2.486853 0.000000 13 H 4.976177 2.868734 0.000000 14 H 5.898568 5.328583 4.400217 0.000000 15 S 5.993356 4.477430 2.427746 2.427778 0.000000 16 O 6.828246 5.253035 2.703648 3.417742 1.446402 17 O 6.829304 5.254652 3.417527 2.703760 1.446410 18 H 5.899200 5.329349 4.037858 1.750898 2.428191 19 H 4.976789 2.869434 1.750927 4.037278 2.428235 16 17 18 19 16 O 0.000000 17 O 2.491386 0.000000 18 H 2.705479 3.416620 0.000000 19 H 3.416803 2.705524 4.401521 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698502 0.709539 -0.000457 2 6 0 -0.698500 -0.709503 0.000246 3 6 0 -1.903401 -1.408966 0.000252 4 6 0 -3.112094 -0.697902 0.000169 5 6 0 -3.112106 0.697875 -0.000048 6 6 0 -1.903431 1.408963 -0.000301 7 6 0 0.647684 1.349825 -0.000964 8 6 0 0.647707 -1.349799 0.000527 9 1 0 -1.908753 -2.497348 0.000169 10 1 0 -4.055702 -1.242347 0.000201 11 1 0 -4.055726 1.242302 0.000057 12 1 0 -1.908797 2.497346 -0.000221 13 1 0 0.781069 2.018818 0.874572 14 1 0 0.781005 -2.018534 -0.875202 15 16 0 1.807462 -0.000012 0.000047 16 8 0 2.542212 0.001348 1.245929 17 8 0 2.542868 -0.001340 -1.245456 18 1 0 0.781367 -2.019040 0.875697 19 1 0 0.781367 2.018744 -0.876355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5270861 0.6759429 0.6000769 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 340.9597767074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropic_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=1902639. 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) = -0.101644777320 A.U. after 2 cycles NFock= 1 Conv=0.20D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.00D-06 Max=7.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.41D-07 Max=9.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=1.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.57 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 -- -1.17796 -1.11937 -1.04480 -1.03173 -0.99817 Alpha occ. eigenvalues -- -0.91462 -0.89280 -0.79313 -0.76056 -0.72274 Alpha occ. eigenvalues -- -0.64533 -0.59841 -0.59578 -0.59535 -0.55560 Alpha occ. eigenvalues -- -0.54863 -0.53902 -0.53411 -0.52352 -0.52254 Alpha occ. eigenvalues -- -0.48038 -0.47607 -0.45930 -0.43302 -0.42819 Alpha occ. eigenvalues -- -0.42118 -0.40650 -0.37287 -0.36105 Alpha virt. eigenvalues -- -0.00755 -0.00748 0.02406 0.07691 0.09662 Alpha virt. eigenvalues -- 0.10709 0.12243 0.13364 0.13867 0.14559 Alpha virt. eigenvalues -- 0.15938 0.16282 0.16476 0.16970 0.17226 Alpha virt. eigenvalues -- 0.17733 0.18793 0.19786 0.20414 0.20672 Alpha virt. eigenvalues -- 0.20945 0.21152 0.21495 0.32221 0.32731 Alpha virt. eigenvalues -- 0.32959 0.34535 0.36202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957094 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957104 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169572 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137235 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137232 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169573 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.796908 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.796923 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842468 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848853 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848852 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842468 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772899 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772896 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555794 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924136 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924138 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772923 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772932 Mulliken charges: 1 1 C 0.042906 2 C 0.042896 3 C -0.169572 4 C -0.137235 5 C -0.137232 6 C -0.169573 7 C -0.796908 8 C -0.796923 9 H 0.157532 10 H 0.151147 11 H 0.151148 12 H 0.157532 13 H 0.227101 14 H 0.227104 15 S 2.444206 16 O -0.924136 17 O -0.924138 18 H 0.227077 19 H 0.227068 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042906 2 C 0.042896 3 C -0.012040 4 C 0.013912 5 C 0.013915 6 C -0.012040 7 C -0.342739 8 C -0.342742 15 S 2.444206 16 O -0.924136 17 O -0.924138 APT charges: 1 1 C 0.134934 2 C 0.134926 3 C -0.190090 4 C -0.187347 5 C -0.187329 6 C -0.190098 7 C -1.152032 8 C -1.152071 9 H 0.187826 10 H 0.190314 11 H 0.190314 12 H 0.187827 13 H 0.271728 14 H 0.271727 15 S 3.461106 16 O -1.257582 17 O -1.257616 18 H 0.271783 19 H 0.271764 Sum of APT charges = 0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.134934 2 C 0.134926 3 C -0.002264 4 C 0.002967 5 C 0.002985 6 C -0.002271 7 C -0.608540 8 C -0.608561 15 S 3.461106 16 O -1.257582 17 O -1.257616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5797 Y= -0.0003 Z= -0.0013 Tot= 5.5797 N-N= 3.409597767074D+02 E-N=-6.097607147551D+02 KE=-3.445663519400D+01 Exact polarizability: 112.831 0.000 89.447 -0.005 0.006 42.444 Approx polarizability: 83.502 0.000 79.040 -0.006 0.004 32.968 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.2034 -1.9932 -1.5034 -0.0094 0.0598 0.3050 Low frequencies --- 51.4826 127.7994 230.4448 Diagonal vibrational polarizability: 47.8375277 41.0189233 108.9019336 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 -- 51.4826 127.7992 230.4448 Red. masses -- 5.0478 3.8443 3.5025 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7602 0.0000 12.1971 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 14 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 17 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 18 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 19 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 4 5 6 A A A Frequencies -- 263.5402 298.6342 299.2814 Red. masses -- 3.2584 10.8274 5.8759 Frc consts -- 0.1333 0.5689 0.3101 IR Inten -- 0.0001 13.1582 20.9187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.17 0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 -0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 0.02 0.21 -0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 0.04 0.23 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 -0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 -0.02 0.21 0.03 0.00 -0.16 0.04 0.00 7 6 0.00 0.00 0.18 0.08 0.12 0.00 0.05 0.16 0.00 8 6 0.00 0.00 -0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 9 1 0.00 0.00 0.03 0.21 -0.03 0.00 0.38 0.04 0.00 10 1 0.00 0.00 0.09 0.22 0.02 0.00 0.14 -0.28 0.00 11 1 0.00 0.00 -0.09 0.23 -0.02 0.00 -0.14 -0.28 0.00 12 1 0.00 0.00 -0.03 0.21 0.03 0.00 -0.37 0.04 0.00 13 1 -0.03 -0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 14 1 -0.03 0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 18 1 0.03 -0.24 -0.38 0.10 -0.12 0.00 -0.10 0.13 0.00 19 1 0.03 0.24 0.38 0.10 0.12 0.00 0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.9373 403.9791 450.0140 Red. masses -- 2.6817 2.5572 6.7367 Frc consts -- 0.1668 0.2459 0.8038 IR Inten -- 7.9673 14.2687 151.2738 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 0.00 8 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 9 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 11 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 12 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 14 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 15 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 19 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.8969 495.7890 535.1507 Red. masses -- 2.3522 12.6022 6.0897 Frc consts -- 0.2868 1.8251 1.0275 IR Inten -- 0.0000 151.6450 0.4710 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.28 -0.12 0.01 14 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.28 -0.12 0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 18 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 19 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 13 14 15 A A A Frequencies -- 586.9253 637.9018 796.4957 Red. masses -- 6.5180 2.5556 1.1837 Frc consts -- 1.3229 0.6127 0.4425 IR Inten -- 22.9360 0.0000 43.7507 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 14 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 15 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 17 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 18 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 19 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 16 17 18 A A A Frequencies -- 797.7728 824.5702 849.9358 Red. masses -- 4.5358 5.8577 6.3774 Frc consts -- 1.7008 2.3466 2.7143 IR Inten -- 38.5273 11.9702 198.5460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 -0.05 -0.01 0.00 4 6 0.03 -0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 0.03 0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 0.05 -0.01 0.00 7 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.04 -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 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.03 0.06 0.00 0.15 -0.22 0.00 0.10 -0.01 0.00 13 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 -0.25 0.27 -0.03 14 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 15 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 16 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 17 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 18 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 19 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 19 20 21 A A A Frequencies -- 874.6505 885.0276 900.2335 Red. masses -- 1.4860 2.9407 1.8406 Frc consts -- 0.6698 1.3571 0.8788 IR Inten -- 0.0001 11.8801 61.6217 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 14 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 18 1 -0.06 -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 -- 913.2133 956.4414 983.6066 Red. masses -- 1.4442 1.4840 1.6451 Frc consts -- 0.7096 0.7999 0.9378 IR Inten -- 0.0000 1.9806 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 14 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 19 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 25 26 27 A A A Frequencies -- 1028.3390 1036.0554 1052.3855 Red. masses -- 15.6154 1.2135 1.1908 Frc consts -- 9.7291 0.7675 0.7770 IR Inten -- 438.6532 93.0013 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.08 2 6 -0.03 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.08 3 6 0.08 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 4 6 -0.01 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.08 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 7 6 -0.03 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 8 6 -0.03 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 9 1 -0.03 0.04 0.00 0.00 0.00 0.16 0.00 0.00 0.08 10 1 0.10 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 11 1 0.10 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 1 -0.03 -0.04 0.00 0.00 0.00 0.16 0.00 0.00 -0.08 13 1 0.11 0.07 -0.05 -0.48 0.00 0.05 0.49 -0.02 -0.04 14 1 0.11 -0.07 0.05 0.48 0.00 0.05 0.49 0.02 0.04 15 16 -0.35 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 16 8 0.32 0.00 0.50 -0.02 0.00 -0.03 0.00 0.00 0.00 17 8 0.32 0.00 -0.50 0.02 0.00 -0.03 0.00 0.00 0.00 18 1 0.12 -0.07 -0.05 -0.48 0.00 0.05 -0.49 -0.02 0.04 19 1 0.11 0.07 0.05 0.48 0.00 0.05 -0.49 0.02 -0.04 28 29 30 A A A Frequencies -- 1076.4130 1136.9280 1146.3939 Red. masses -- 3.4418 1.4859 1.5255 Frc consts -- 2.3496 1.1316 1.1812 IR Inten -- 76.4376 16.5053 7.7811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 0.02 -0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 -0.06 0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.18 0.00 0.10 0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.18 0.00 0.10 -0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.10 0.00 7 6 -0.07 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 9 1 -0.49 0.02 0.00 -0.55 0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.31 0.00 -0.11 0.40 0.00 -0.27 0.48 0.00 11 1 0.23 0.31 0.00 -0.11 -0.40 0.00 0.27 0.48 0.00 12 1 -0.49 -0.02 0.00 -0.55 -0.07 0.00 -0.37 -0.09 0.00 13 1 0.00 -0.03 0.01 -0.03 0.01 -0.01 -0.08 -0.08 0.05 14 1 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 15 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 19 1 0.00 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 31 32 33 A A A Frequencies -- 1185.8744 1204.3395 1209.2085 Red. masses -- 6.4019 1.1317 1.1633 Frc consts -- 5.3044 0.9671 1.0022 IR Inten -- 627.6406 128.6011 31.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.00 -0.07 -0.04 0.06 0.00 0.05 -0.06 0.00 8 6 0.00 0.00 -0.07 0.04 0.06 0.00 0.05 0.06 0.00 9 1 0.00 0.00 0.01 -0.24 -0.01 0.00 -0.11 -0.01 0.00 10 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.07 -0.16 0.00 11 1 0.00 0.00 0.00 0.02 0.02 0.00 0.07 0.16 0.00 12 1 0.00 0.00 0.01 0.24 -0.01 0.00 -0.11 0.01 0.00 13 1 0.33 -0.26 0.09 0.19 -0.34 0.26 -0.19 0.34 -0.26 14 1 -0.33 -0.26 0.09 -0.19 -0.34 0.26 -0.19 -0.34 0.26 15 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.33 0.26 0.10 -0.18 -0.34 -0.26 -0.19 -0.34 -0.26 19 1 -0.33 0.26 0.10 0.18 -0.34 -0.26 -0.19 0.34 0.26 34 35 36 A A A Frequencies -- 1219.2268 1232.4797 1246.4326 Red. masses -- 1.1963 1.2287 1.3697 Frc consts -- 1.0477 1.0996 1.2538 IR Inten -- 57.1456 119.2553 290.7612 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 7 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 0.05 -0.04 0.00 10 1 0.14 -0.22 0.00 -0.25 0.44 0.00 -0.21 0.27 0.00 11 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 -0.21 -0.27 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.05 0.04 0.00 13 1 -0.39 -0.15 0.19 0.14 0.16 -0.17 -0.39 -0.09 0.15 14 1 0.39 -0.15 0.19 0.14 -0.16 0.17 -0.39 0.09 -0.15 15 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.39 -0.15 -0.19 0.14 -0.16 -0.17 -0.39 0.09 0.15 19 1 -0.39 -0.15 -0.19 0.14 0.16 0.17 -0.39 -0.09 -0.15 37 38 39 A A A Frequencies -- 1255.9742 1288.4606 1374.1363 Red. masses -- 1.9425 1.5735 3.9740 Frc consts -- 1.8054 1.5391 4.4212 IR Inten -- 52.2943 0.2231 57.9687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 2 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.00 0.00 3 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.48 -0.09 0.00 10 1 -0.07 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.07 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.48 0.09 0.00 13 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 14 1 -0.03 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 15 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 18 1 -0.03 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 19 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 40 41 42 A A A Frequencies -- 1498.3339 1519.2587 1642.1962 Red. masses -- 5.1488 5.5875 10.3528 Frc consts -- 6.8104 7.5985 16.4497 IR Inten -- 6.2093 78.0884 0.7119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.29 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.07 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.07 0.21 0.00 7 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 13 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 14 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 19 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 43 44 45 A A A Frequencies -- 1659.9523 2658.2159 2659.5203 Red. masses -- 11.3504 1.0841 1.0854 Frc consts -- 18.4270 4.5134 4.5233 IR Inten -- 2.6476 0.0009 326.3461 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.22 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 8 6 0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 0.03 0.07 0.32 0.38 0.07 0.32 0.38 14 1 -0.03 -0.02 0.03 0.07 -0.32 -0.38 -0.07 0.32 0.38 15 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.02 -0.03 -0.07 0.32 -0.38 0.07 -0.32 0.38 19 1 0.03 -0.02 -0.03 -0.07 -0.32 0.37 -0.07 -0.32 0.38 46 47 48 A A A Frequencies -- 2740.1322 2745.4902 2747.2407 Red. masses -- 1.0498 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7539 IR Inten -- 266.5874 24.2332 4.1669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 -0.01 -0.04 0.00 0.01 0.04 0.00 0.00 0.01 0.00 8 6 0.01 -0.04 0.00 0.01 -0.04 0.00 0.00 0.01 0.00 9 1 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 10 1 0.06 0.03 0.00 -0.02 -0.01 0.00 0.55 0.32 0.00 11 1 -0.06 0.03 0.00 -0.02 0.01 0.00 -0.55 0.32 0.00 12 1 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 13 1 0.06 0.29 0.39 -0.06 -0.29 -0.38 -0.01 -0.05 -0.06 14 1 -0.06 0.29 0.39 -0.06 0.29 0.38 0.01 -0.05 -0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.29 -0.39 -0.06 0.29 -0.38 0.01 -0.05 0.06 19 1 0.06 0.29 -0.39 -0.06 -0.29 0.38 -0.01 -0.05 0.06 49 50 51 A A A Frequencies -- 2753.8976 2758.3863 2767.6209 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7813 4.8067 4.8663 IR Inten -- 88.9995 331.0536 81.2575 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 10 1 -0.45 -0.26 0.00 0.25 0.14 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.25 0.14 0.00 0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 14 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 19 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.158962669.961073007.51633 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00006 Z 0.00000 0.00006 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) 0.12128 0.03244 0.02880 Rotational constants (GHZ): 2.52709 0.67594 0.60008 Zero-point vibrational energy 357597.4 (Joules/Mol) 85.46783 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.07 183.87 331.56 379.18 429.67 (Kelvin) 430.60 467.51 581.24 647.47 654.49 713.33 769.96 844.45 917.80 1145.98 1147.82 1186.37 1222.87 1258.43 1273.36 1295.23 1313.91 1376.10 1415.19 1479.55 1490.65 1514.15 1548.72 1635.78 1649.40 1706.21 1732.77 1739.78 1754.19 1773.26 1793.34 1807.06 1853.81 1977.07 2155.77 2185.87 2362.75 2388.30 3824.57 3826.45 3942.43 3950.14 3952.66 3962.24 3968.70 3981.98 Zero-point correction= 0.136202 (Hartree/Particle) Thermal correction to Energy= 0.145234 Thermal correction to Enthalpy= 0.146179 Thermal correction to Gibbs Free Energy= 0.101642 Sum of electronic and zero-point Energies= 0.034557 Sum of electronic and thermal Energies= 0.043590 Sum of electronic and thermal Enthalpies= 0.044534 Sum of electronic and thermal Free Energies= -0.000003 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.136 35.997 93.735 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.359 30.036 22.341 Vibration 1 0.596 1.977 4.760 Vibration 2 0.611 1.925 2.979 Vibration 3 0.652 1.794 1.875 Vibration 4 0.670 1.740 1.638 Vibration 5 0.692 1.676 1.425 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 0.177014D-46 -46.751993 -107.650442 Total V=0 0.787564D+16 15.896286 36.602551 Vib (Bot) 0.241208D-60 -60.617607 -139.577199 Vib (Bot) 1 0.401481D+01 0.603665 1.389991 Vib (Bot) 2 0.159607D+01 0.203053 0.467547 Vib (Bot) 3 0.854522D+00 -0.068277 -0.157214 Vib (Bot) 4 0.735720D+00 -0.133288 -0.306906 Vib (Bot) 5 0.637311D+00 -0.195649 -0.450498 Vib (Bot) 6 0.635701D+00 -0.196747 -0.453026 Vib (Bot) 7 0.576803D+00 -0.238973 -0.550255 Vib (Bot) 8 0.439913D+00 -0.356633 -0.821178 Vib (Bot) 9 0.381067D+00 -0.418999 -0.964781 Vib (Bot) 10 0.375478D+00 -0.425415 -0.979554 Vib (Bot) 11 0.332735D+00 -0.477901 -1.100409 Vib (Bot) 12 0.297413D+00 -0.526641 -1.212635 Vib (Bot) 13 0.257825D+00 -0.588675 -1.355474 Vib (V=0) 0.107318D+03 2.030672 4.675794 Vib (V=0) 1 0.454583D+01 0.657613 1.514210 Vib (V=0) 2 0.217256D+01 0.336971 0.775905 Vib (V=0) 3 0.149005D+01 0.173202 0.398812 Vib (V=0) 4 0.138954D+01 0.142871 0.328974 Vib (V=0) 5 0.131004D+01 0.117285 0.270058 Vib (V=0) 6 0.130877D+01 0.116865 0.269091 Vib (V=0) 7 0.126335D+01 0.101523 0.233766 Vib (V=0) 8 0.116598D+01 0.066690 0.153558 Vib (V=0) 9 0.112866D+01 0.052563 0.121030 Vib (V=0) 10 0.112529D+01 0.051263 0.118038 Vib (V=0) 11 0.110059D+01 0.041627 0.095850 Vib (V=0) 12 0.108177D+01 0.034134 0.078597 Vib (V=0) 13 0.106256D+01 0.026353 0.060681 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857236D+06 5.933100 13.661468 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141632 -0.000067093 0.000014554 2 6 0.000149097 -0.000079923 -0.000011611 3 6 -0.000014021 0.000051265 -0.000000261 4 6 0.000024626 -0.000000783 0.000010517 5 6 -0.000024075 0.000000631 -0.000010898 6 6 0.000010284 0.000045678 -0.000000053 7 6 0.000206046 0.000081595 -0.000091532 8 6 -0.000197303 0.000105764 0.000076763 9 1 0.000014468 -0.000007060 -0.000016229 10 1 0.000018674 -0.000004543 -0.000004135 11 1 -0.000018540 -0.000004802 0.000004303 12 1 -0.000013936 -0.000006058 0.000016082 13 1 -0.000060897 -0.000022244 0.000035380 14 1 0.000062162 -0.000028439 -0.000028250 15 16 -0.000012591 0.000072606 0.000006917 16 8 0.000027831 -0.000072552 0.000012925 17 8 -0.000026909 -0.000064703 -0.000017849 18 1 0.000026252 0.000000767 -0.000002662 19 1 -0.000029534 -0.000000105 0.000006039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206046 RMS 0.000059925 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113579 RMS 0.000027451 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 --- 0.00134 0.00583 0.01170 0.01233 0.01362 Eigenvalues --- 0.01655 0.02192 0.02754 0.02757 0.02942 Eigenvalues --- 0.03023 0.03581 0.03666 0.03683 0.05706 Eigenvalues --- 0.05787 0.06597 0.07192 0.07234 0.08142 Eigenvalues --- 0.08943 0.10000 0.10764 0.10945 0.10969 Eigenvalues --- 0.14878 0.15378 0.15412 0.15790 0.16249 Eigenvalues --- 0.16833 0.21426 0.21908 0.24363 0.25064 Eigenvalues --- 0.25202 0.26294 0.26406 0.27499 0.28071 Eigenvalues --- 0.28366 0.28516 0.36942 0.39096 0.46396 Eigenvalues --- 0.46620 0.51634 0.52349 0.53751 0.54471 Eigenvalues --- 0.68739 Angle between quadratic step and forces= 49.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045430 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68160 0.00007 0.00000 0.00027 0.00027 2.68187 R2 2.63279 0.00003 0.00000 0.00001 0.00001 2.63280 R3 2.81701 -0.00006 0.00000 -0.00027 -0.00027 2.81674 R4 2.63279 0.00003 0.00000 0.00001 0.00001 2.63280 R5 2.81706 -0.00007 0.00000 -0.00032 -0.00032 2.81674 R6 2.65003 0.00000 0.00000 0.00000 0.00000 2.65004 R7 2.05677 0.00002 0.00000 0.00006 0.00006 2.05683 R8 2.63764 0.00005 0.00000 0.00003 0.00003 2.63767 R9 2.05869 0.00001 0.00000 0.00001 0.00001 2.05870 R10 2.65003 0.00000 0.00000 0.00001 0.00001 2.65004 R11 2.05869 0.00001 0.00000 0.00001 0.00001 2.05870 R12 2.05677 0.00002 0.00000 0.00006 0.00006 2.05683 R13 2.09743 0.00002 0.00000 0.00004 0.00004 2.09747 R14 3.36305 -0.00002 0.00000 -0.00026 -0.00026 3.36278 R15 2.09720 0.00002 0.00000 0.00027 0.00027 2.09747 R16 2.09740 0.00002 0.00000 0.00007 0.00007 2.09747 R17 3.36295 0.00000 0.00000 -0.00017 -0.00017 3.36278 R18 2.09723 0.00002 0.00000 0.00024 0.00024 2.09747 R19 2.73330 0.00002 0.00000 0.00007 0.00007 2.73338 R20 2.73332 0.00002 0.00000 0.00006 0.00006 2.73338 A1 2.09673 -0.00001 0.00000 -0.00004 -0.00004 2.09669 A2 2.01476 -0.00003 0.00000 -0.00023 -0.00023 2.01453 A3 2.17170 0.00003 0.00000 0.00027 0.00027 2.17197 A4 2.09676 -0.00001 0.00000 -0.00007 -0.00007 2.09669 A5 2.01476 -0.00003 0.00000 -0.00023 -0.00023 2.01453 A6 2.17166 0.00004 0.00000 0.00031 0.00031 2.17197 A7 2.08386 0.00001 0.00000 0.00007 0.00007 2.08393 A8 2.10168 -0.00001 0.00000 -0.00010 -0.00010 2.10158 A9 2.09765 0.00000 0.00000 0.00003 0.00003 2.09768 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08650 -0.00002 0.00000 -0.00017 -0.00017 2.08634 A12 2.09411 0.00002 0.00000 0.00017 0.00017 2.09428 A13 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A14 2.09411 0.00002 0.00000 0.00017 0.00017 2.09428 A15 2.08650 -0.00002 0.00000 -0.00016 -0.00016 2.08634 A16 2.08387 0.00000 0.00000 0.00005 0.00005 2.08393 A17 2.10166 -0.00001 0.00000 -0.00008 -0.00008 2.10158 A18 2.09765 0.00000 0.00000 0.00002 0.00002 2.09768 A19 1.94674 0.00001 0.00000 0.00058 0.00058 1.94732 A20 1.83664 0.00005 0.00000 0.00043 0.00043 1.83707 A21 1.94759 -0.00002 0.00000 -0.00027 -0.00027 1.94732 A22 1.95887 0.00000 0.00000 0.00052 0.00052 1.95939 A23 1.81775 -0.00003 0.00000 -0.00101 -0.00101 1.81674 A24 1.95964 -0.00002 0.00000 -0.00024 -0.00024 1.95940 A25 1.94669 0.00001 0.00000 0.00063 0.00063 1.94732 A26 1.83665 0.00005 0.00000 0.00042 0.00042 1.83707 A27 1.94757 -0.00002 0.00000 -0.00025 -0.00025 1.94732 A28 1.95899 -0.00001 0.00000 0.00041 0.00041 1.95939 A29 1.81770 -0.00002 0.00000 -0.00097 -0.00097 1.81674 A30 1.95963 -0.00002 0.00000 -0.00023 -0.00023 1.95940 A31 1.72196 -0.00005 0.00000 -0.00039 -0.00039 1.72158 A32 1.90797 0.00009 0.00000 0.00070 0.00070 1.90867 A33 1.90803 0.00009 0.00000 0.00064 0.00064 1.90867 A34 2.07538 -0.00011 0.00000 -0.00076 -0.00076 2.07463 A35 3.98336 -0.00002 0.00000 -0.00006 -0.00006 3.98330 A36 3.98342 -0.00003 0.00000 -0.00012 -0.00012 3.98330 A37 4.07518 0.00001 0.00000 0.00008 0.00008 4.07525 A38 4.07515 0.00001 0.00000 0.00011 0.00011 4.07525 D1 0.00070 -0.00001 0.00000 -0.00070 -0.00070 0.00000 D2 -3.14120 -0.00001 0.00000 -0.00039 -0.00039 3.14159 D3 -3.14117 -0.00001 0.00000 -0.00042 -0.00042 3.14159 D4 0.00011 -0.00001 0.00000 -0.00011 -0.00011 0.00000 D5 -0.00049 0.00001 0.00000 0.00049 0.00049 0.00000 D6 3.14094 0.00001 0.00000 0.00066 0.00066 -3.14159 D7 3.14140 0.00001 0.00000 0.00019 0.00019 -3.14159 D8 -0.00036 0.00001 0.00000 0.00036 0.00036 0.00000 D9 -2.12864 -0.00003 0.00000 -0.00095 -0.00095 -2.12958 D10 -0.00029 0.00001 0.00000 0.00029 0.00030 0.00000 D11 2.12947 0.00001 0.00000 0.00012 0.00012 2.12959 D12 1.01266 -0.00003 0.00000 -0.00066 -0.00066 1.01201 D13 3.14101 0.00001 0.00000 0.00058 0.00058 -3.14159 D14 -1.01241 0.00001 0.00000 0.00041 0.00041 -1.01200 D15 -0.00050 0.00001 0.00000 0.00050 0.00050 0.00000 D16 3.14093 0.00001 0.00000 0.00066 0.00066 -3.14159 D17 3.14143 0.00001 0.00000 0.00016 0.00016 -3.14159 D18 -0.00032 0.00001 0.00000 0.00032 0.00032 0.00000 D19 -2.12834 -0.00002 0.00000 -0.00125 -0.00125 -2.12959 D20 0.00013 0.00001 0.00000 -0.00013 -0.00013 0.00000 D21 2.12987 0.00001 0.00000 -0.00028 -0.00028 2.12959 D22 1.01293 -0.00002 0.00000 -0.00092 -0.00092 1.01201 D23 3.14140 0.00001 0.00000 0.00020 0.00020 3.14159 D24 -1.01205 0.00001 0.00000 0.00004 0.00004 -1.01201 D25 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D26 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D27 -3.14132 0.00000 0.00000 -0.00027 -0.00027 -3.14159 D28 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D29 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D30 -3.14141 0.00000 0.00000 -0.00018 -0.00018 3.14159 D31 -3.14142 0.00000 0.00000 -0.00017 -0.00017 3.14159 D32 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D33 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D34 -3.14133 0.00000 0.00000 -0.00026 -0.00026 -3.14159 D35 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D36 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D37 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D38 -1.99158 -0.00001 0.00000 -0.00032 -0.00032 -1.99190 D39 2.12078 0.00004 0.00000 0.00096 0.00097 2.12174 D40 0.12888 0.00003 0.00000 0.00097 0.00097 0.12985 D41 -2.12162 0.00000 0.00000 -0.00013 -0.00013 -2.12175 D42 2.16967 -0.00001 0.00000 -0.00013 -0.00013 2.16954 D43 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D44 -1.99220 -0.00001 0.00000 0.00031 0.00031 -1.99189 D45 2.12021 0.00004 0.00000 0.00154 0.00154 2.12175 D46 0.12827 0.00004 0.00000 0.00158 0.00158 0.12985 D47 -2.12218 0.00000 0.00000 0.00043 0.00043 -2.12175 D48 2.16907 -0.00001 0.00000 0.00047 0.00047 2.16954 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 09:59:34 2017.