Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 17560. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 3\lb3714_xylene_pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -7.37667 -0.89632 0. C -5.93089 -0.89632 0. C -5.2322 0.29412 0. C -5.95869 1.49661 0.00013 C -7.34866 1.4966 0.00025 C -8.07521 0.29414 0.00025 H -4.13341 0.31065 -0.00015 H -5.41273 2.45185 0.00015 H -7.89466 2.45181 0.00049 H -9.17397 0.31084 0.00045 C -5.47974 -2.36876 -0.00015 H -6.21055 -3.1503 -0.00023 C -7.82779 -2.36877 -0.00024 H -7.09696 -3.1503 -0.00037 H -8.74454 -2.58367 -0.00028 H -4.56299 -2.58365 -0.00017 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(1,13) 1.54 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,11) 1.54 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,7) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,8) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,9) 1.1002 estimate D2E/DX2 ! ! R12 R(6,10) 1.0989 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,16) 0.9416 estimate D2E/DX2 ! ! R15 R(13,14) 1.07 estimate D2E/DX2 ! ! R16 R(13,15) 0.9416 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,13) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,13) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,11) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,11) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,7) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,10) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.2702 estimate D2E/DX2 ! ! A19 A(2,11,12) 119.8865 estimate D2E/DX2 ! ! A20 A(2,11,16) 120.2269 estimate D2E/DX2 ! ! A21 A(12,11,16) 119.8865 estimate D2E/DX2 ! ! A22 A(1,13,14) 119.8865 estimate D2E/DX2 ! ! A23 A(1,13,15) 120.2269 estimate D2E/DX2 ! ! A24 A(14,13,15) 119.8865 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 179.9938 estimate D2E/DX2 ! ! D3 D(13,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(13,1,2,11) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9879 estimate D2E/DX2 ! ! D7 D(13,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(13,1,6,10) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,13,14) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,13,15) 180.0 estimate D2E/DX2 ! ! D11 D(6,1,13,14) -179.9969 estimate D2E/DX2 ! ! D12 D(6,1,13,15) 0.0031 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D14 D(1,2,3,7) -179.991 estimate D2E/DX2 ! ! D15 D(11,2,3,4) 179.9984 estimate D2E/DX2 ! ! D16 D(11,2,3,7) 0.0013 estimate D2E/DX2 ! ! D17 D(1,2,11,12) 0.0 estimate D2E/DX2 ! ! D18 D(1,2,11,16) 180.0 estimate D2E/DX2 ! ! D19 D(3,2,11,12) -179.9931 estimate D2E/DX2 ! ! D20 D(3,2,11,16) 0.0069 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D22 D(2,3,4,8) 179.9989 estimate D2E/DX2 ! ! D23 D(7,3,4,5) 179.9967 estimate D2E/DX2 ! ! D24 D(7,3,4,8) -0.004 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D26 D(3,4,5,9) 179.9918 estimate D2E/DX2 ! ! D27 D(8,4,5,6) -179.9987 estimate D2E/DX2 ! ! D28 D(8,4,5,9) -0.0076 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D30 D(4,5,6,10) 179.9934 estimate D2E/DX2 ! ! D31 D(9,5,6,1) -179.9977 estimate D2E/DX2 ! ! D32 D(9,5,6,10) 0.0022 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.376665 -0.896322 0.000000 2 6 0 -5.930886 -0.896322 0.000000 3 6 0 -5.232198 0.294118 0.000000 4 6 0 -5.958693 1.496606 0.000130 5 6 0 -7.348656 1.496605 0.000247 6 6 0 -8.075206 0.294140 0.000252 7 1 0 -4.133411 0.310651 -0.000147 8 1 0 -5.412726 2.451848 0.000150 9 1 0 -7.894661 2.451814 0.000485 10 1 0 -9.173968 0.310842 0.000454 11 6 0 -5.479742 -2.368759 -0.000151 12 1 0 -6.210555 -3.150303 -0.000231 13 6 0 -7.827788 -2.368765 -0.000243 14 1 0 -7.096964 -3.150299 -0.000372 15 1 0 -8.744536 -2.583669 -0.000278 16 1 0 -4.562991 -2.583650 -0.000173 --------------------------------------------------------------------- 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 H 3.460561 2.165110 1.098911 2.176728 3.426994 8 H 3.881662 3.388028 2.165269 1.100258 2.158776 9 H 3.387969 3.881550 3.427005 2.158795 1.100248 10 H 2.165073 3.460466 3.941806 3.426956 2.176648 11 C 2.401330 1.540000 2.674357 3.894924 4.293469 12 H 2.537763 2.271265 3.580673 4.653729 4.784248 13 C 1.540000 2.401318 3.718606 4.293554 3.894952 14 H 2.271265 2.537745 3.916805 4.784285 4.653715 15 H 2.172144 3.280818 4.540724 4.940604 4.312438 16 H 3.280829 2.172144 2.954553 4.312362 4.940487 6 7 8 9 10 6 C 0.000000 7 H 3.941830 0.000000 8 H 3.427025 2.494268 0.000000 9 H 2.165214 4.328000 2.481935 0.000000 10 H 1.098889 5.040557 4.327915 2.494070 0.000000 11 C 3.718530 2.998640 4.821072 5.391637 4.563723 12 H 3.916773 4.036425 5.658677 5.849780 4.556462 13 C 2.674374 4.563737 5.391738 4.821043 2.998749 14 H 3.580659 4.556404 5.849847 5.658621 4.036514 15 H 2.954621 5.444223 6.037996 5.106699 2.926193 16 H 4.540631 2.926006 5.106690 6.037874 5.444189 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 2.348047 1.796175 0.000000 14 H 1.796166 0.886409 1.070000 0.000000 15 H 3.271860 2.596562 0.941600 1.742287 0.000000 16 H 0.941600 1.742287 3.271862 2.596558 4.181546 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.474300 -0.722916 0.000023 2 6 0 -0.474239 0.722863 0.000023 3 6 0 0.716230 1.421501 0.000023 4 6 0 1.918688 0.694955 -0.000107 5 6 0 1.918629 -0.695008 -0.000224 6 6 0 0.716133 -1.421507 -0.000229 7 1 0 0.732810 2.520287 0.000170 8 1 0 2.873953 1.240882 -0.000127 9 1 0 2.873815 -1.241053 -0.000462 10 1 0 0.732789 -2.520270 -0.000431 11 6 0 -1.946656 1.174069 0.000174 12 1 0 -2.728231 0.443288 0.000254 13 6 0 -1.946761 -1.173978 0.000266 14 1 0 -2.728265 -0.443120 0.000395 15 1 0 -2.161704 -2.090717 0.000302 16 1 0 -2.161509 2.090829 0.000196 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8630488 2.1136750 1.3661715 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.8620755353 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.276547489887 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 1.0111 ********************************************************************** 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) Virtual (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 -- -1.10387 -1.04108 -0.96178 -0.89708 -0.85135 Alpha occ. eigenvalues -- -0.77021 -0.72888 -0.65016 -0.62304 -0.56595 Alpha occ. eigenvalues -- -0.54777 -0.52225 -0.50750 -0.49279 -0.45261 Alpha occ. eigenvalues -- -0.42990 -0.40733 -0.38080 -0.37645 -0.28218 Alpha virt. eigenvalues -- -0.06054 0.02191 0.02908 0.09500 0.13759 Alpha virt. eigenvalues -- 0.14023 0.16308 0.17113 0.17621 0.17666 Alpha virt. eigenvalues -- 0.18038 0.19799 0.20243 0.20974 0.21664 Alpha virt. eigenvalues -- 0.22154 0.22451 0.26419 0.26808 0.28245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.961433 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.961442 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166735 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133747 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133728 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166764 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.840850 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850685 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850691 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.840854 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.373096 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.799150 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.373090 0.000000 0.000000 0.000000 14 H 0.000000 0.799148 0.000000 0.000000 15 H 0.000000 0.000000 0.874294 0.000000 16 H 0.000000 0.000000 0.000000 0.874294 Mulliken charges: 1 1 C 0.038567 2 C 0.038558 3 C -0.166735 4 C -0.133747 5 C -0.133728 6 C -0.166764 7 H 0.159150 8 H 0.149315 9 H 0.149309 10 H 0.159146 11 C -0.373096 12 H 0.200850 13 C -0.373090 14 H 0.200852 15 H 0.125706 16 H 0.125706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038567 2 C 0.038558 3 C -0.007585 4 C 0.015568 5 C 0.015581 6 C -0.007617 11 C -0.046540 13 C -0.046532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6140 Y= 0.0001 Z= -0.0001 Tot= 0.6140 N-N= 1.878620755353D+02 E-N=-3.251662649956D+02 KE=-2.481881329165D+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 -0.010958603 -0.163138023 -0.000020498 2 6 0.011002496 -0.163105902 -0.000022890 3 6 0.014794406 0.059752481 0.000001393 4 6 0.058444220 -0.021719621 -0.000009033 5 6 -0.058447430 -0.021722768 0.000018610 6 6 -0.014817214 0.059803694 0.000002263 7 1 -0.005297604 -0.000474884 0.000003878 8 1 -0.002480015 -0.004398116 -0.000001009 9 1 0.002482901 -0.004389593 -0.000005343 10 1 0.005281729 -0.000481153 -0.000003575 11 6 0.003898642 0.170324235 0.000023268 12 1 0.118613972 -0.024917910 0.000018282 13 6 -0.003903634 0.170324585 0.000023658 14 1 -0.118613994 -0.024916842 -0.000024425 15 1 -0.069467048 -0.015470438 -0.000001654 16 1 0.069467174 -0.015469744 -0.000002925 ------------------------------------------------------------------- Cartesian Forces: Max 0.170324585 RMS 0.058894029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.475631929 RMS 0.116217255 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01436 Eigenvalues --- 0.01525 0.01792 0.02085 0.02130 0.02134 Eigenvalues --- 0.02188 0.02226 0.02241 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22497 0.24470 0.25000 Eigenvalues --- 0.25000 0.28519 0.28519 0.33654 0.33655 Eigenvalues --- 0.33803 0.33805 0.37230 0.37230 0.37486 Eigenvalues --- 0.42043 0.43747 0.46245 0.47677 0.48706 Eigenvalues --- 0.59627 0.59627 RFO step: Lambda=-8.64047378D-01 EMin= 2.36824160D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.342 Iteration 1 RMS(Cart)= 0.17282292 RMS(Int)= 0.00856477 Iteration 2 RMS(Cart)= 0.01313956 RMS(Int)= 0.00006544 Iteration 3 RMS(Cart)= 0.00010794 RMS(Int)= 0.00005545 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.28728 0.00000 0.07942 0.07953 2.81166 R2 2.60834 0.07132 0.00000 0.01845 0.01851 2.62685 R3 2.91018 -0.06800 0.00000 -0.02023 -0.02023 2.88995 R4 2.60845 0.07127 0.00000 0.01844 0.01850 2.62694 R5 2.91018 -0.06800 0.00000 -0.02023 -0.02023 2.88995 R6 2.65490 -0.06103 0.00000 -0.01638 -0.01644 2.63846 R7 2.07664 -0.00530 0.00000 -0.00151 -0.00151 2.07513 R8 2.62665 -0.01884 0.00000 -0.00571 -0.00583 2.62082 R9 2.07919 -0.00505 0.00000 -0.00144 -0.00144 2.07775 R10 2.65491 -0.06104 0.00000 -0.01638 -0.01644 2.63848 R11 2.07917 -0.00504 0.00000 -0.00144 -0.00144 2.07773 R12 2.07660 -0.00529 0.00000 -0.00150 -0.00150 2.07509 R13 2.02201 -0.06281 0.00000 -0.01737 -0.01737 2.00463 R14 1.77937 0.07116 0.00000 0.01666 0.01666 1.79603 R15 2.02201 -0.06282 0.00000 -0.01737 -0.01737 2.00463 R16 1.77937 0.07116 0.00000 0.01666 0.01666 1.79603 A1 2.10144 -0.09528 0.00000 -0.02788 -0.02771 2.07373 A2 1.86809 0.47563 0.00000 0.14531 0.14523 2.01332 A3 2.31365 -0.38034 0.00000 -0.11743 -0.11752 2.19613 A4 2.10154 -0.09530 0.00000 -0.02789 -0.02771 2.07382 A5 1.86811 0.47563 0.00000 0.14532 0.14523 2.01334 A6 2.31354 -0.38033 0.00000 -0.11743 -0.11751 2.19602 A7 2.06738 0.09251 0.00000 0.02893 0.02893 2.09631 A8 2.11658 -0.04666 0.00000 -0.01460 -0.01460 2.10198 A9 2.09922 -0.04584 0.00000 -0.01433 -0.01433 2.08490 A10 2.11427 0.00279 0.00000 -0.00104 -0.00121 2.11305 A11 2.07888 -0.00143 0.00000 0.00051 0.00060 2.07948 A12 2.09003 -0.00137 0.00000 0.00053 0.00062 2.09065 A13 2.11431 0.00279 0.00000 -0.00104 -0.00122 2.11310 A14 2.09008 -0.00137 0.00000 0.00053 0.00062 2.09069 A15 2.07880 -0.00142 0.00000 0.00051 0.00060 2.07940 A16 2.06743 0.09250 0.00000 0.02893 0.02893 2.09636 A17 2.11664 -0.04666 0.00000 -0.01460 -0.01460 2.10204 A18 2.09911 -0.04583 0.00000 -0.01432 -0.01432 2.08479 A19 2.09241 0.14020 0.00000 0.04682 0.04682 2.13923 A20 2.09836 -0.07080 0.00000 -0.02364 -0.02364 2.07471 A21 2.09241 -0.06939 0.00000 -0.02317 -0.02317 2.06924 A22 2.09241 0.14020 0.00000 0.04682 0.04682 2.13923 A23 2.09836 -0.07080 0.00000 -0.02364 -0.02364 2.07471 A24 2.09241 -0.06939 0.00000 -0.02317 -0.02317 2.06924 D1 -0.00021 -0.00001 0.00000 0.00000 0.00000 -0.00021 D2 3.14148 0.00001 0.00000 0.00000 0.00000 3.14148 D3 3.14143 -0.00001 0.00000 0.00000 0.00000 3.14142 D4 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00006 D5 0.00021 0.00002 0.00000 0.00001 0.00001 0.00022 D6 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D7 -3.14144 0.00004 0.00000 0.00001 0.00001 -3.14143 D8 0.00015 0.00002 0.00000 0.00001 0.00001 0.00016 D9 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00001 0.00000 0.00000 0.00000 -3.14159 D11 -3.14154 -0.00002 0.00000 -0.00001 -0.00001 -3.14155 D12 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00005 D13 0.00011 0.00001 0.00000 0.00000 0.00000 0.00011 D14 -3.14144 -0.00001 0.00000 0.00000 0.00000 -3.14144 D15 3.14156 0.00006 0.00000 0.00002 0.00002 3.14158 D16 0.00002 0.00004 0.00000 0.00001 0.00001 0.00004 D17 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00001 0.00000 0.00000 0.00000 -3.14159 D19 -3.14147 -0.00003 0.00000 -0.00001 -0.00001 -3.14148 D20 0.00012 -0.00001 0.00000 0.00000 0.00000 0.00012 D21 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D22 3.14157 -0.00001 0.00000 0.00000 0.00000 3.14157 D23 3.14153 0.00002 0.00000 0.00001 0.00001 3.14154 D24 -0.00007 0.00001 0.00000 0.00000 0.00000 -0.00007 D25 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 D26 3.14145 -0.00001 0.00000 0.00000 0.00000 3.14145 D27 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D28 -0.00013 0.00001 0.00000 0.00000 0.00000 -0.00013 D29 -0.00011 -0.00001 0.00000 0.00000 0.00000 -0.00012 D30 3.14148 0.00002 0.00000 0.00001 0.00001 3.14148 D31 -3.14155 -0.00002 0.00000 -0.00001 -0.00001 -3.14156 D32 0.00004 0.00001 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.475632 0.000450 NO RMS Force 0.116217 0.000300 NO Maximum Displacement 0.741314 0.001800 NO RMS Displacement 0.178729 0.001200 NO Predicted change in Energy=-2.838303D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.397706 -0.948924 -0.000010 2 6 0 -5.909841 -0.948925 -0.000002 3 6 0 -5.239691 0.268994 0.000000 4 6 0 -5.960236 1.464914 0.000126 5 6 0 -7.347116 1.464914 0.000243 6 6 0 -8.067716 0.269017 0.000246 7 1 0 -4.142013 0.299910 -0.000139 8 1 0 -5.414056 2.419157 0.000147 9 1 0 -7.893331 2.419127 0.000481 10 1 0 -9.165368 0.300098 0.000445 11 6 0 -5.254943 -2.330897 -0.000142 12 1 0 -5.818268 -3.229771 -0.000234 13 6 0 -8.052585 -2.330904 -0.000243 14 1 0 -7.489247 -3.229770 -0.000394 15 1 0 -9.001213 -2.389214 -0.000260 16 1 0 -4.306314 -2.389194 -0.000140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487865 0.000000 3 C 2.477974 1.390118 0.000000 4 C 2.809436 2.414365 1.396213 0.000000 5 C 2.414368 2.809338 2.423111 1.386880 0.000000 6 C 1.390069 2.477863 2.828025 2.423147 1.396221 7 H 3.486993 2.164441 1.098113 2.159437 3.410267 8 H 3.908815 3.404377 2.157222 1.099497 2.155760 9 H 3.404323 3.908709 3.415389 2.155778 1.099488 10 H 2.164413 3.486906 3.925801 3.410230 2.159361 11 C 2.549761 1.529293 2.599935 3.860779 4.334209 12 H 2.774327 2.282684 3.546281 4.696831 4.937352 13 C 1.529293 2.549748 3.830384 4.334300 3.860819 14 H 2.282683 2.774307 4.159550 4.937401 4.696835 15 H 2.155382 3.410427 4.605987 4.909363 4.194084 16 H 3.410437 2.155382 2.817295 4.193996 4.909238 6 7 8 9 10 6 C 0.000000 7 H 3.925824 0.000000 8 H 3.415408 2.471701 0.000000 9 H 2.157171 4.308534 2.479274 0.000000 10 H 1.098093 5.023355 4.308451 2.471511 0.000000 11 C 3.830306 2.856529 4.752719 5.433583 4.713126 12 H 4.159511 3.907491 5.663372 6.017968 4.864469 13 C 2.599965 4.713147 5.433684 4.752701 2.856652 14 H 3.546285 4.864424 6.018039 5.663332 3.907602 15 H 2.817377 5.553667 5.999011 4.934324 2.694318 16 H 4.605890 2.694118 4.934302 5.998886 5.553620 11 12 13 14 15 11 C 0.000000 12 H 1.060806 0.000000 13 C 2.797642 2.408347 0.000000 14 H 2.408337 1.670979 1.060806 0.000000 15 H 3.746724 3.292062 0.950419 1.729906 0.000000 16 H 0.950419 1.729906 3.746724 3.292056 4.694899 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.514132 -0.743950 0.000031 2 6 0 -0.514055 0.743914 0.000023 3 6 0 0.703899 1.414001 0.000022 4 6 0 1.899781 0.693393 -0.000104 5 6 0 1.899709 -0.693487 -0.000222 6 6 0 0.703774 -1.414024 -0.000224 7 1 0 0.734873 2.511677 0.000161 8 1 0 2.854053 1.239523 -0.000125 9 1 0 2.853893 -1.239751 -0.000459 10 1 0 0.734797 -2.511678 -0.000423 11 6 0 -1.895993 1.398885 0.000163 12 1 0 -2.794897 0.835607 0.000256 13 6 0 -1.896147 -1.398757 0.000265 14 1 0 -2.794983 -0.835372 0.000416 15 1 0 -1.954506 -2.347382 0.000282 16 1 0 -1.954240 2.347517 0.000162 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4124697 2.1780692 1.3294953 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.9584746400 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\lb3714_xylene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.175578978085 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0071 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 -0.004847559 -0.156274646 -0.000019392 2 6 0.004884573 -0.156247859 -0.000023103 3 6 0.011522257 0.054814952 0.000001784 4 6 0.061106684 -0.019263164 -0.000008801 5 6 -0.061109941 -0.019267302 0.000018317 6 6 -0.011539623 0.054858282 0.000001694 7 1 -0.003990503 -0.001249365 0.000003374 8 1 -0.002207680 -0.003567309 -0.000001117 9 1 0.002210617 -0.003559295 -0.000005044 10 1 0.003976002 -0.001255846 -0.000003154 11 6 -0.095566170 0.131707096 0.000014230 12 1 -0.005735264 -0.001468291 0.000001375 13 6 0.095561094 0.131709922 0.000022693 14 1 0.005735465 -0.001467973 -0.000001114 15 1 -0.066215870 -0.004734829 -0.000000937 16 1 0.066215916 -0.004734372 -0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.156274646 RMS 0.051089470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.128439759 RMS 0.026722349 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.01D-01 DEPred=-2.84D-01 R= 3.56D-01 Trust test= 3.56D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01389 Eigenvalues --- 0.01473 0.01803 0.02085 0.02130 0.02134 Eigenvalues --- 0.02188 0.02226 0.02238 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16448 0.22000 0.22592 0.24440 0.25000 Eigenvalues --- 0.27377 0.28519 0.33652 0.33654 0.33802 Eigenvalues --- 0.33805 0.35444 0.37230 0.37252 0.42025 Eigenvalues --- 0.43689 0.46168 0.47645 0.48432 0.58850 Eigenvalues --- 0.59627 3.19745 RFO step: Lambda=-2.12744365D-01 EMin= 2.36824160D-03 Quartic linear search produced a step of 0.65240. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.12868951 RMS(Int)= 0.00645719 Iteration 2 RMS(Cart)= 0.01101236 RMS(Int)= 0.00009966 Iteration 3 RMS(Cart)= 0.00004977 RMS(Int)= 0.00009408 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81166 -0.00678 0.05189 -0.02948 0.02260 2.83426 R2 2.62685 0.03827 0.01207 0.03580 0.04796 2.67481 R3 2.88995 -0.12844 -0.01320 -0.19168 -0.20488 2.68506 R4 2.62694 0.03822 0.01207 0.03576 0.04791 2.67486 R5 2.88995 -0.12844 -0.01320 -0.19168 -0.20488 2.68507 R6 2.63846 -0.02775 -0.01072 -0.02736 -0.03818 2.60028 R7 2.07513 -0.00402 -0.00098 -0.00518 -0.00616 2.06897 R8 2.62082 0.04301 -0.00380 0.04852 0.04452 2.66535 R9 2.07775 -0.00419 -0.00094 -0.00544 -0.00638 2.07137 R10 2.63848 -0.02776 -0.01072 -0.02736 -0.03818 2.60029 R11 2.07773 -0.00419 -0.00094 -0.00544 -0.00637 2.07136 R12 2.07509 -0.00401 -0.00098 -0.00516 -0.00614 2.06896 R13 2.00463 0.00429 -0.01133 0.01021 -0.00112 2.00351 R14 1.79603 0.06638 0.01087 0.05629 0.06716 1.86319 R15 2.00463 0.00429 -0.01133 0.01021 -0.00112 2.00351 R16 1.79603 0.06638 0.01087 0.05629 0.06716 1.86319 A1 2.07373 -0.00357 -0.01808 0.00072 -0.01705 2.05668 A2 2.01332 0.02895 0.09475 0.02090 0.11550 2.12882 A3 2.19613 -0.02538 -0.07667 -0.02162 -0.09844 2.09769 A4 2.07382 -0.00358 -0.01808 0.00070 -0.01708 2.05674 A5 2.01334 0.02895 0.09475 0.02090 0.11550 2.12884 A6 2.19602 -0.02537 -0.07667 -0.02160 -0.09842 2.09760 A7 2.09631 0.00375 0.01887 0.00195 0.02081 2.11712 A8 2.10198 -0.00305 -0.00953 -0.00337 -0.01289 2.08909 A9 2.08490 -0.00070 -0.00935 0.00142 -0.00793 2.07697 A10 2.11305 -0.00016 -0.00079 -0.00264 -0.00373 2.10933 A11 2.07948 0.00023 0.00039 0.00163 0.00216 2.08164 A12 2.09065 -0.00007 0.00040 0.00102 0.00157 2.09222 A13 2.11310 -0.00017 -0.00079 -0.00266 -0.00374 2.10935 A14 2.09069 -0.00007 0.00040 0.00101 0.00156 2.09225 A15 2.07940 0.00024 0.00039 0.00165 0.00219 2.08158 A16 2.09636 0.00373 0.01887 0.00193 0.02079 2.11715 A17 2.10204 -0.00305 -0.00953 -0.00337 -0.01289 2.08914 A18 2.08479 -0.00068 -0.00934 0.00144 -0.00790 2.07689 A19 2.13923 -0.00585 0.03054 -0.01537 0.01517 2.15441 A20 2.07471 0.00352 -0.01543 0.00892 -0.00651 2.06820 A21 2.06924 0.00233 -0.01512 0.00645 -0.00867 2.06058 A22 2.13923 -0.00585 0.03054 -0.01537 0.01517 2.15440 A23 2.07471 0.00352 -0.01543 0.00892 -0.00651 2.06820 A24 2.06924 0.00233 -0.01512 0.00645 -0.00866 2.06058 D1 -0.00021 0.00000 0.00000 0.00001 0.00000 -0.00021 D2 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D3 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D4 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D5 0.00022 0.00000 0.00000 -0.00001 0.00000 0.00021 D6 -3.14138 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D7 -3.14143 0.00000 0.00001 0.00000 0.00001 -3.14142 D8 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D9 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14155 0.00000 -0.00001 -0.00001 -0.00001 -3.14156 D12 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00005 D13 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D14 -3.14144 0.00000 0.00000 -0.00001 -0.00001 -3.14145 D15 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14158 D16 0.00004 0.00000 0.00001 0.00001 0.00001 0.00005 D17 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -3.14148 0.00000 -0.00001 -0.00001 -0.00002 -3.14150 D20 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D21 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D23 3.14154 0.00000 0.00001 0.00001 0.00001 3.14156 D24 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D25 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D26 3.14145 0.00000 0.00000 0.00001 0.00001 3.14145 D27 -3.14157 0.00000 0.00000 0.00000 -0.00001 -3.14158 D28 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D29 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00011 D30 3.14148 0.00000 0.00000 0.00001 0.00001 3.14150 D31 -3.14156 0.00000 0.00000 0.00000 -0.00001 -3.14157 D32 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.128440 0.000450 NO RMS Force 0.026722 0.000300 NO Maximum Displacement 0.426404 0.001800 NO RMS Displacement 0.124246 0.001200 NO Predicted change in Energy=-1.174154D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.403676 -1.035035 -0.000022 2 6 0 -5.903853 -1.035042 -0.000014 3 6 0 -5.242755 0.216562 -0.000008 4 6 0 -5.948463 1.397821 0.000117 5 6 0 -7.358903 1.397834 0.000242 6 6 0 -8.064666 0.216599 0.000238 7 1 0 -4.148475 0.251969 -0.000139 8 1 0 -5.402464 2.348275 0.000138 9 1 0 -7.904916 2.348275 0.000474 10 1 0 -9.158933 0.252145 0.000430 11 6 0 -5.151470 -2.240367 -0.000129 12 1 0 -5.592625 -3.204439 -0.000220 13 6 0 -8.156046 -2.240367 -0.000234 14 1 0 -7.714881 -3.204433 -0.000405 15 1 0 -9.140193 -2.180637 -0.000234 16 1 0 -4.167324 -2.180628 -0.000112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499824 0.000000 3 C 2.497214 1.415473 0.000000 4 C 2.834861 2.433272 1.376008 0.000000 5 C 2.433281 2.834794 2.423528 1.410440 0.000000 6 C 1.415449 2.497143 2.821911 2.423552 1.376015 7 H 3.500388 2.176637 1.094852 2.133760 3.408791 8 H 3.930858 3.420267 2.137688 1.096119 2.175085 9 H 3.420238 3.930788 3.410470 2.175103 1.096115 10 H 2.176639 3.500343 3.916340 3.408767 2.133708 11 C 2.554459 1.420876 2.458624 3.724461 4.255499 12 H 2.825990 2.191608 3.438845 4.615996 4.929570 13 C 1.420875 2.554444 3.811006 4.255565 3.724506 14 H 2.191606 2.825966 4.220736 4.929602 4.616014 15 H 2.080359 3.433116 4.575651 4.795049 3.997305 16 H 3.433126 2.080360 2.627369 3.997218 4.794952 6 7 8 9 10 6 C 0.000000 7 H 3.916351 0.000000 8 H 3.410479 2.442742 0.000000 9 H 2.137654 4.301784 2.502452 0.000000 10 H 1.094844 5.010458 4.301723 2.442605 0.000000 11 C 3.810957 2.686585 4.595502 5.351365 4.719362 12 H 4.220722 3.745975 5.555970 6.014925 4.966541 13 C 2.458664 4.719361 5.351435 4.595509 2.686708 14 H 3.438868 4.966485 6.014969 5.555959 3.746094 15 H 2.627450 5.552911 5.872108 4.694353 2.432854 16 H 4.575584 2.432670 4.694309 5.872014 5.552886 11 12 13 14 15 11 C 0.000000 12 H 1.060213 0.000000 13 C 3.004576 2.738716 0.000000 14 H 2.738704 2.122256 1.060213 0.000000 15 H 3.989170 3.692345 0.985957 1.754900 0.000000 16 H 0.985957 1.754900 3.989169 3.692335 4.972868 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.579691 -0.749918 0.000041 2 6 0 -0.579620 0.749906 0.000033 3 6 0 0.672018 1.410939 0.000028 4 6 0 1.853241 0.705170 -0.000098 5 6 0 1.853180 -0.705271 -0.000223 6 6 0 0.671908 -1.410972 -0.000219 7 1 0 0.707482 2.505217 0.000158 8 1 0 2.803723 1.251119 -0.000118 9 1 0 2.803593 -1.251333 -0.000455 10 1 0 0.707398 -2.505241 -0.000411 11 6 0 -1.784906 1.502351 0.000148 12 1 0 -2.749001 1.061247 0.000239 13 6 0 -1.785062 -1.502225 0.000253 14 1 0 -2.749106 -1.061009 0.000425 15 1 0 -1.725383 -2.486374 0.000254 16 1 0 -1.725116 2.486494 0.000131 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2003406 2.3414051 1.3521540 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6753777600 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\lb3714_xylene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.114554618289 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0046 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 -0.002594388 -0.091286022 -0.000009179 2 6 0.002613014 -0.091277539 -0.000016551 3 6 0.005893428 0.048073741 0.000002418 4 6 0.042295432 -0.012870708 -0.000006497 5 6 -0.042299163 -0.012876528 0.000015115 6 6 -0.005900122 0.048093795 0.000001832 7 1 -0.001667837 -0.002227272 0.000002381 8 1 -0.003144114 -0.001380021 -0.000000919 9 1 0.003146995 -0.001375065 -0.000004289 10 1 0.001660940 -0.002233860 -0.000002206 11 6 -0.079317878 0.068430433 0.000008246 12 1 -0.004398823 -0.005560143 0.000000771 13 6 0.079313424 0.068435101 0.000011736 14 1 0.004399029 -0.005560109 -0.000001507 15 1 -0.050518301 -0.003192811 -0.000000560 16 1 0.050518366 -0.003192993 -0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.091286022 RMS 0.033069921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.068205243 RMS 0.016201277 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.10D-02 DEPred=-1.17D-02 R= 5.20D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 5.0454D-01 1.1690D+00 Trust test= 5.20D+00 RLast= 3.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01349 Eigenvalues --- 0.01423 0.01815 0.02085 0.02131 0.02134 Eigenvalues --- 0.02188 0.02225 0.02237 0.15462 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16500 0.22000 0.22245 0.24434 0.25000 Eigenvalues --- 0.28187 0.28519 0.33653 0.33655 0.33801 Eigenvalues --- 0.33805 0.35320 0.37230 0.37307 0.42017 Eigenvalues --- 0.43025 0.44880 0.47631 0.48471 0.55274 Eigenvalues --- 0.59627 1.10213 RFO step: Lambda=-1.38280017D-02 EMin= 2.36824160D-03 Quartic linear search produced a step of 0.71948. Iteration 1 RMS(Cart)= 0.05759710 RMS(Int)= 0.00209943 Iteration 2 RMS(Cart)= 0.00315929 RMS(Int)= 0.00016983 Iteration 3 RMS(Cart)= 0.00000698 RMS(Int)= 0.00016977 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83426 -0.01712 0.01626 -0.01611 0.00049 2.83475 R2 2.67481 0.03424 0.03451 0.05734 0.09200 2.76681 R3 2.68506 -0.06821 -0.14741 -0.01297 -0.16038 2.52468 R4 2.67486 0.03423 0.03447 0.05737 0.09200 2.76685 R5 2.68507 -0.06820 -0.14741 -0.01296 -0.16037 2.52470 R6 2.60028 -0.01697 -0.02747 -0.01729 -0.04493 2.55534 R7 2.06897 -0.00174 -0.00443 0.00102 -0.00341 2.06556 R8 2.66535 0.02991 0.03203 0.02322 0.05491 2.72026 R9 2.07137 -0.00276 -0.00459 -0.00351 -0.00810 2.06327 R10 2.60029 -0.01697 -0.02747 -0.01730 -0.04494 2.55535 R11 2.07136 -0.00276 -0.00459 -0.00351 -0.00809 2.06327 R12 2.06896 -0.00173 -0.00442 0.00102 -0.00340 2.06556 R13 2.00351 0.00689 -0.00081 0.01134 0.01054 2.01405 R14 1.86319 0.05023 0.04832 0.05156 0.09987 1.96306 R15 2.00351 0.00689 -0.00081 0.01134 0.01054 2.01405 R16 1.86319 0.05023 0.04832 0.05156 0.09987 1.96306 A1 2.05668 -0.00071 -0.01227 -0.00960 -0.02132 2.03535 A2 2.12882 -0.00253 0.08310 -0.02128 0.06154 2.19036 A3 2.09769 0.00324 -0.07083 0.03088 -0.04022 2.05747 A4 2.05674 -0.00072 -0.01229 -0.00963 -0.02137 2.03537 A5 2.12884 -0.00254 0.08310 -0.02130 0.06153 2.19037 A6 2.09760 0.00325 -0.07081 0.03093 -0.04016 2.05745 A7 2.11712 0.00094 0.01498 0.01264 0.02760 2.14472 A8 2.08909 -0.00272 -0.00927 -0.02233 -0.03159 2.05750 A9 2.07697 0.00178 -0.00570 0.00969 0.00400 2.08097 A10 2.10933 -0.00023 -0.00268 -0.00303 -0.00623 2.10309 A11 2.08164 0.00222 0.00156 0.02155 0.02337 2.10501 A12 2.09222 -0.00200 0.00113 -0.01853 -0.01714 2.07508 A13 2.10935 -0.00023 -0.00269 -0.00303 -0.00625 2.10310 A14 2.09225 -0.00200 0.00112 -0.01854 -0.01716 2.07510 A15 2.08158 0.00223 0.00157 0.02157 0.02340 2.10499 A16 2.11715 0.00094 0.01496 0.01264 0.02758 2.14473 A17 2.08914 -0.00272 -0.00928 -0.02236 -0.03163 2.05752 A18 2.07689 0.00179 -0.00568 0.00972 0.00405 2.08094 A19 2.15441 -0.00613 0.01092 0.01113 0.02205 2.17646 A20 2.06820 0.00889 -0.00468 0.04851 0.04382 2.11203 A21 2.06058 -0.00275 -0.00623 -0.05964 -0.06587 1.99470 A22 2.15440 -0.00613 0.01092 0.01114 0.02205 2.17646 A23 2.06820 0.00889 -0.00468 0.04850 0.04382 2.11202 A24 2.06058 -0.00275 -0.00623 -0.05964 -0.06587 1.99471 D1 -0.00021 0.00000 0.00000 0.00002 0.00002 -0.00019 D2 3.14148 0.00000 0.00000 -0.00004 -0.00004 3.14144 D3 3.14142 0.00000 0.00000 -0.00002 -0.00002 3.14140 D4 -0.00007 0.00000 -0.00001 -0.00007 -0.00008 -0.00016 D5 0.00021 0.00000 0.00000 -0.00002 -0.00003 0.00018 D6 -3.14139 0.00000 -0.00001 -0.00003 -0.00003 -3.14143 D7 -3.14142 0.00000 0.00001 0.00001 0.00001 -3.14141 D8 0.00016 0.00000 0.00000 0.00000 0.00001 0.00017 D9 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D10 -3.14159 0.00000 0.00000 -0.00002 -0.00001 3.14158 D11 -3.14156 0.00000 -0.00001 -0.00006 -0.00007 3.14155 D12 0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D13 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D14 -3.14145 0.00000 -0.00001 -0.00003 -0.00003 -3.14148 D15 -3.14158 0.00000 0.00002 0.00004 0.00005 -3.14153 D16 0.00005 0.00000 0.00001 0.00003 0.00003 0.00008 D17 -0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00006 D18 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D19 -3.14150 0.00000 -0.00001 -0.00011 -0.00012 3.14157 D20 0.00011 0.00000 -0.00001 -0.00008 -0.00009 0.00002 D21 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D22 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D23 3.14156 0.00000 0.00001 0.00003 0.00004 -3.14159 D24 -0.00006 0.00000 0.00001 0.00003 0.00004 -0.00002 D25 0.00000 0.00000 -0.00001 -0.00003 -0.00004 -0.00004 D26 3.14145 0.00000 0.00000 0.00003 0.00004 3.14149 D27 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14157 D28 -0.00012 0.00000 0.00001 0.00004 0.00004 -0.00008 D29 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00007 D30 3.14150 0.00000 0.00001 0.00004 0.00005 3.14154 D31 -3.14157 0.00000 -0.00001 -0.00003 -0.00003 3.14159 D32 0.00004 0.00000 0.00000 -0.00002 -0.00003 0.00001 Item Value Threshold Converged? Maximum Force 0.068205 0.000450 NO RMS Force 0.016201 0.000300 NO Maximum Displacement 0.195974 0.001800 NO RMS Displacement 0.055663 0.001200 NO Predicted change in Energy=-2.483405D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.403786 -1.100924 -0.000028 2 6 0 -5.903703 -1.100943 -0.000043 3 6 0 -5.247681 0.208021 -0.000028 4 6 0 -5.933946 1.373167 0.000110 5 6 0 -7.373444 1.373178 0.000276 6 6 0 -8.059741 0.208048 0.000250 7 1 0 -4.154900 0.232195 -0.000147 8 1 0 -5.406386 2.329086 0.000118 9 1 0 -7.901003 2.329096 0.000482 10 1 0 -9.152519 0.232284 0.000426 11 6 0 -5.127914 -2.188637 -0.000108 12 1 0 -5.488942 -3.191417 -0.000101 13 6 0 -8.179592 -2.188597 -0.000247 14 1 0 -7.818586 -3.191384 -0.000493 15 1 0 -9.215214 -2.107287 -0.000213 16 1 0 -4.092291 -2.107354 -0.000131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500083 0.000000 3 C 2.522325 1.464155 0.000000 4 C 2.877769 2.474295 1.352230 0.000000 5 C 2.474288 2.877745 2.424141 1.439497 0.000000 6 C 1.464133 2.522292 2.812059 2.424150 1.352232 7 H 3.511761 2.198992 1.093049 2.113487 3.414801 8 H 3.969204 3.465895 2.126995 1.091834 2.187025 9 H 3.465872 3.969179 3.396922 2.187033 1.091833 10 H 2.198980 3.511738 3.904913 3.414795 2.113468 11 C 2.522441 1.336011 2.399648 3.651868 4.210574 12 H 2.834923 2.131222 3.407988 4.586225 4.938307 13 C 1.336004 2.522432 3.786803 4.210593 3.651865 14 H 2.131216 2.834911 4.262101 4.938319 4.586216 15 H 2.072206 3.461045 4.593687 4.783333 3.937734 16 H 3.461055 2.072215 2.587641 3.937731 4.783312 6 7 8 9 10 6 C 0.000000 7 H 3.904915 0.000000 8 H 3.396924 2.441961 0.000000 9 H 2.126980 4.293051 2.494617 0.000000 10 H 1.093047 4.997619 4.293028 2.441907 0.000000 11 C 3.786780 2.609058 4.526298 5.300938 4.696627 12 H 4.262085 3.674341 5.521121 6.024459 5.014332 13 C 2.399640 4.696635 5.300956 4.526275 2.609071 14 H 3.407975 5.014328 6.024475 5.521096 3.674354 15 H 2.587642 5.574939 5.847099 4.626948 2.340411 16 H 4.593664 2.340386 4.626970 5.847084 5.574927 11 12 13 14 15 11 C 0.000000 12 H 1.065790 0.000000 13 C 3.051678 2.871454 0.000000 14 H 2.871448 2.329644 1.065789 0.000000 15 H 4.088109 3.880778 1.038808 1.768003 0.000000 16 H 1.038808 1.768001 4.088109 3.880773 5.122923 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.637109 -0.750040 0.000047 2 6 0 -0.637083 0.750043 0.000061 3 6 0 0.671900 1.406025 0.000046 4 6 0 1.837026 0.719725 -0.000092 5 6 0 1.836994 -0.719772 -0.000257 6 6 0 0.671843 -1.406034 -0.000231 7 1 0 0.696107 2.498806 0.000166 8 1 0 2.792961 1.247257 -0.000100 9 1 0 2.792897 -1.247361 -0.000463 10 1 0 0.696047 -2.498813 -0.000408 11 6 0 -1.724754 1.525864 0.000126 12 1 0 -2.727544 1.164866 0.000119 13 6 0 -1.724805 -1.525814 0.000266 14 1 0 -2.727581 -1.164778 0.000511 15 1 0 -1.643526 -2.561438 0.000232 16 1 0 -1.643440 2.561485 0.000149 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1402028 2.4057335 1.3621669 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.9518793229 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\lb3714_xylene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000002 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.917582219706E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 1.0037 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 0.017189199 0.005744207 0.000004988 2 6 -0.017172842 0.005747063 -0.000004449 3 6 0.001703782 0.014236077 -0.000000981 4 6 0.013845326 -0.002445782 -0.000001662 5 6 -0.013846669 -0.002446164 0.000006010 6 6 -0.001710222 0.014250232 0.000001031 7 1 -0.000664252 -0.002812242 0.000000623 8 1 -0.002150077 -0.000018057 -0.000000192 9 1 0.002151595 -0.000016280 -0.000001810 10 1 0.000661530 -0.002813791 -0.000001090 11 6 -0.016417899 -0.005185933 0.000003508 12 1 -0.003255460 -0.006892699 -0.000001106 13 6 0.016411652 -0.005193354 -0.000002848 14 1 0.003255069 -0.006893389 -0.000000821 15 1 -0.024222625 -0.002630004 0.000000017 16 1 0.024221892 -0.002629883 -0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.024222625 RMS 0.008398356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023942452 RMS 0.006257518 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.28D-02 DEPred=-2.48D-02 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 8.4853D-01 1.0660D+00 Trust test= 9.18D-01 RLast= 3.55D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01322 Eigenvalues --- 0.01389 0.01829 0.02083 0.02131 0.02133 Eigenvalues --- 0.02184 0.02223 0.02236 0.14624 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16022 Eigenvalues --- 0.16642 0.22000 0.22442 0.24435 0.25000 Eigenvalues --- 0.28519 0.31179 0.33654 0.33709 0.33804 Eigenvalues --- 0.33821 0.35973 0.37230 0.38031 0.41990 Eigenvalues --- 0.44066 0.46270 0.47611 0.51442 0.58603 Eigenvalues --- 0.59627 0.98607 RFO step: Lambda=-5.69367857D-03 EMin= 2.36824162D-03 Quartic linear search produced a step of 0.02460. Iteration 1 RMS(Cart)= 0.02208987 RMS(Int)= 0.00034501 Iteration 2 RMS(Cart)= 0.00048338 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83475 -0.01144 0.00001 -0.01534 -0.01532 2.81942 R2 2.76681 0.00856 0.00226 0.02545 0.02772 2.79453 R3 2.52468 0.01463 -0.00395 0.02906 0.02511 2.54979 R4 2.76685 0.00854 0.00226 0.02542 0.02769 2.79454 R5 2.52470 0.01462 -0.00395 0.02902 0.02507 2.54977 R6 2.55534 -0.00219 -0.00111 -0.01065 -0.01176 2.54358 R7 2.06556 -0.00073 -0.00008 -0.00290 -0.00298 2.06258 R8 2.72026 0.01155 0.00135 0.02788 0.02923 2.74948 R9 2.06327 -0.00105 -0.00020 -0.00403 -0.00423 2.05904 R10 2.55535 -0.00219 -0.00111 -0.01065 -0.01176 2.54359 R11 2.06327 -0.00105 -0.00020 -0.00403 -0.00423 2.05904 R12 2.06556 -0.00072 -0.00008 -0.00289 -0.00297 2.06259 R13 2.01405 0.00759 0.00026 0.01777 0.01803 2.03208 R14 1.96306 0.02394 0.00246 0.04901 0.05147 2.01453 R15 2.01405 0.00759 0.00026 0.01777 0.01803 2.03208 R16 1.96306 0.02394 0.00246 0.04901 0.05147 2.01453 A1 2.03535 0.00223 -0.00052 0.00040 -0.00011 2.03525 A2 2.19036 -0.01239 0.00151 -0.00764 -0.00613 2.18423 A3 2.05747 0.01016 -0.00099 0.00724 0.00624 2.06371 A4 2.03537 0.00223 -0.00053 0.00039 -0.00013 2.03525 A5 2.19037 -0.01239 0.00151 -0.00764 -0.00613 2.18423 A6 2.05745 0.01016 -0.00099 0.00725 0.00626 2.06370 A7 2.14472 -0.00176 0.00068 0.00135 0.00203 2.14675 A8 2.05750 -0.00201 -0.00078 -0.01916 -0.01994 2.03756 A9 2.08097 0.00377 0.00010 0.01781 0.01791 2.09887 A10 2.10309 -0.00047 -0.00015 -0.00174 -0.00190 2.10119 A11 2.10501 0.00217 0.00057 0.01322 0.01381 2.11882 A12 2.07508 -0.00170 -0.00042 -0.01149 -0.01190 2.06318 A13 2.10310 -0.00047 -0.00015 -0.00175 -0.00191 2.10119 A14 2.07510 -0.00170 -0.00042 -0.01150 -0.01192 2.06318 A15 2.10499 0.00217 0.00058 0.01325 0.01383 2.11882 A16 2.14473 -0.00176 0.00068 0.00134 0.00202 2.14675 A17 2.05752 -0.00201 -0.00078 -0.01917 -0.01995 2.03757 A18 2.08094 0.00377 0.00010 0.01783 0.01793 2.09886 A19 2.17646 -0.00393 0.00054 -0.00885 -0.00831 2.16815 A20 2.11203 0.00640 0.00108 0.03291 0.03399 2.14602 A21 1.99470 -0.00247 -0.00162 -0.02407 -0.02569 1.96901 A22 2.17646 -0.00393 0.00054 -0.00885 -0.00831 2.16815 A23 2.11202 0.00640 0.00108 0.03292 0.03400 2.14602 A24 1.99471 -0.00247 -0.00162 -0.02407 -0.02569 1.96902 D1 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00018 D2 3.14144 0.00000 0.00000 -0.00003 -0.00003 3.14140 D3 3.14140 0.00000 0.00000 -0.00002 -0.00002 3.14138 D4 -0.00016 0.00000 0.00000 -0.00006 -0.00006 -0.00021 D5 0.00018 0.00000 0.00000 -0.00003 -0.00003 0.00015 D6 -3.14143 0.00000 0.00000 -0.00003 -0.00003 -3.14146 D7 -3.14141 0.00000 0.00000 -0.00001 -0.00001 -3.14141 D8 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00016 D9 -0.00004 0.00000 0.00000 0.00008 0.00008 0.00004 D10 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D11 3.14155 0.00000 0.00000 0.00006 0.00005 -3.14158 D12 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D13 0.00010 0.00000 0.00000 0.00001 0.00001 0.00010 D14 -3.14148 0.00000 0.00000 -0.00002 -0.00002 -3.14150 D15 -3.14153 0.00000 0.00000 0.00004 0.00004 -3.14148 D16 0.00008 0.00000 0.00000 0.00002 0.00002 0.00010 D17 -0.00006 0.00000 0.00000 0.00013 0.00013 0.00006 D18 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D19 3.14157 0.00000 0.00000 0.00009 0.00009 -3.14153 D20 0.00002 0.00000 0.00000 -0.00006 -0.00007 -0.00005 D21 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D22 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D23 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D24 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00002 D25 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D26 3.14149 0.00000 0.00000 0.00004 0.00004 3.14153 D27 3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14155 D28 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 D29 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D30 3.14154 0.00000 0.00000 0.00004 0.00004 3.14158 D31 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14156 D32 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.023942 0.000450 NO RMS Force 0.006258 0.000300 NO Maximum Displacement 0.091081 0.001800 NO RMS Displacement 0.022321 0.001200 NO Predicted change in Energy=-2.926178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.399724 -1.092949 -0.000023 2 6 0 -5.907749 -1.092972 -0.000050 3 6 0 -5.245326 0.229172 -0.000037 4 6 0 -5.926216 1.390257 0.000115 5 6 0 -7.381179 1.390279 0.000301 6 6 0 -8.062104 0.229211 0.000254 7 1 0 -4.153859 0.231683 -0.000146 8 1 0 -5.411124 2.350412 0.000117 9 1 0 -7.896247 2.350447 0.000481 10 1 0 -9.153574 0.231764 0.000408 11 6 0 -5.131009 -2.196254 -0.000078 12 1 0 -5.509840 -3.202646 -0.000142 13 6 0 -8.176497 -2.196224 -0.000260 14 1 0 -7.797691 -3.202625 -0.000459 15 1 0 -9.241764 -2.155485 -0.000222 16 1 0 -4.065742 -2.155541 -0.000136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491975 0.000000 3 C 2.527733 1.478806 0.000000 4 C 2.887480 2.483298 1.346006 0.000000 5 C 2.483297 2.887478 2.431057 1.454963 0.000000 6 C 1.478802 2.527728 2.816778 2.431058 1.346008 7 H 3.505751 2.197917 1.091469 2.117438 3.428985 8 H 3.976338 3.479012 2.127710 1.089595 2.191568 9 H 3.479010 3.976337 3.395172 2.191571 1.089596 10 H 2.197921 3.505753 3.908249 3.428986 2.117437 11 C 2.522766 1.349280 2.428118 3.673611 4.233967 12 H 2.832399 2.146871 3.441996 4.611738 4.959523 13 C 1.349293 2.522773 3.804512 4.233983 3.673626 14 H 2.146884 2.832405 4.276891 4.959535 4.611751 15 H 2.126522 3.499227 4.653827 4.854394 4.004274 16 H 3.499220 2.126510 2.660503 4.004254 4.854376 6 7 8 9 10 6 C 0.000000 7 H 3.908246 0.000000 8 H 3.395171 2.463681 0.000000 9 H 2.127711 4.300538 2.485123 0.000000 10 H 1.091473 4.999715 4.300535 2.463674 0.000000 11 C 3.804497 2.617193 4.555286 5.321563 4.698542 12 H 4.276879 3.692330 5.553935 6.044153 5.007192 13 C 2.428131 4.698548 5.321577 4.555300 2.617213 14 H 3.442007 5.007193 6.044164 5.553947 3.692350 15 H 2.660521 5.620084 5.914127 4.702535 2.388877 16 H 4.653811 2.388850 4.702517 5.914110 5.620077 11 12 13 14 15 11 C 0.000000 12 H 1.075331 0.000000 13 C 3.045488 2.850254 0.000000 14 H 2.850259 2.287851 1.075332 0.000000 15 H 4.110957 3.876055 1.066046 1.783774 0.000000 16 H 1.066045 1.783773 4.110957 3.876058 5.176022 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.636023 -0.745982 0.000045 2 6 0 -0.636010 0.745992 0.000072 3 6 0 0.686150 1.408384 0.000059 4 6 0 1.847219 0.727465 -0.000093 5 6 0 1.847205 -0.727497 -0.000279 6 6 0 0.686121 -1.408394 -0.000232 7 1 0 0.688687 2.499850 0.000168 8 1 0 2.807386 1.242534 -0.000096 9 1 0 2.807361 -1.242588 -0.000459 10 1 0 0.688648 -2.499864 -0.000386 11 6 0 -1.739273 1.522759 0.000100 12 1 0 -2.745674 1.143952 0.000164 13 6 0 -1.739316 -1.522729 0.000282 14 1 0 -2.745709 -1.143898 0.000480 15 1 0 -1.698603 -2.587997 0.000244 16 1 0 -1.698535 2.588025 0.000158 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1358961 2.3690868 1.3495428 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.3340037430 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\lb3714_xylene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.885073004424E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 1.0036 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 -0.001480102 -0.001442686 -0.000000586 2 6 0.001472232 -0.001428441 0.000000726 3 6 0.000549610 -0.001503672 0.000000469 4 6 0.000698789 0.000376787 0.000000745 5 6 -0.000700080 0.000375048 -0.000000166 6 6 -0.000551861 -0.001500757 -0.000000823 7 1 -0.000299983 -0.001700986 -0.000000579 8 1 -0.001346279 0.000237381 0.000000070 9 1 0.001346857 0.000236825 0.000000094 10 1 0.000301623 -0.001701756 -0.000000367 11 6 -0.014295447 0.005325600 -0.000007306 12 1 -0.001969932 -0.001337892 0.000003134 13 6 0.014303365 0.005338377 0.000005279 14 1 0.001970160 -0.001336906 -0.000001892 15 1 -0.007096253 0.000031909 -0.000000991 16 1 0.007097301 0.000031170 0.000002193 ------------------------------------------------------------------- Cartesian Forces: Max 0.014303365 RMS 0.003542735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009703135 RMS 0.003178946 Search for a local minimum. Step number 5 out of a maximum of 82 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= -3.25D-03 DEPred=-2.93D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 1.4270D+00 3.8188D-01 Trust test= 1.11D+00 RLast= 1.27D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01324 Eigenvalues --- 0.01391 0.01831 0.02082 0.02128 0.02134 Eigenvalues --- 0.02181 0.02220 0.02236 0.12544 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16199 Eigenvalues --- 0.16886 0.22000 0.22616 0.24443 0.25000 Eigenvalues --- 0.28519 0.31808 0.33654 0.33736 0.33804 Eigenvalues --- 0.33833 0.36734 0.37230 0.38819 0.41995 Eigenvalues --- 0.44114 0.46585 0.47614 0.51179 0.55422 Eigenvalues --- 0.59627 0.94596 RFO step: Lambda=-1.22989952D-03 EMin= 2.36824162D-03 Quartic linear search produced a step of 0.17474. Iteration 1 RMS(Cart)= 0.01610282 RMS(Int)= 0.00013434 Iteration 2 RMS(Cart)= 0.00015168 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81942 -0.00964 -0.00268 -0.01474 -0.01741 2.80201 R2 2.79453 -0.00319 0.00484 -0.00501 -0.00016 2.79437 R3 2.54979 -0.00858 0.00439 -0.01592 -0.01153 2.53827 R4 2.79454 -0.00319 0.00484 -0.00501 -0.00017 2.79437 R5 2.54977 -0.00856 0.00438 -0.01585 -0.01146 2.53831 R6 2.54358 0.00164 -0.00206 0.00360 0.00154 2.54513 R7 2.06258 -0.00030 -0.00052 -0.00098 -0.00150 2.06108 R8 2.74948 0.00155 0.00511 0.00130 0.00640 2.75589 R9 2.05904 -0.00043 -0.00074 -0.00164 -0.00238 2.05665 R10 2.54359 0.00164 -0.00206 0.00359 0.00154 2.54512 R11 2.05904 -0.00043 -0.00074 -0.00165 -0.00239 2.05665 R12 2.06259 -0.00031 -0.00052 -0.00098 -0.00150 2.06108 R13 2.03208 0.00195 0.00315 0.00374 0.00689 2.03897 R14 2.01453 0.00709 0.00899 0.01632 0.02531 2.03985 R15 2.03208 0.00195 0.00315 0.00373 0.00688 2.03897 R16 2.01453 0.00709 0.00899 0.01632 0.02531 2.03985 A1 2.03525 0.00292 -0.00002 0.00501 0.00499 2.04024 A2 2.18423 -0.00970 -0.00107 -0.01127 -0.01234 2.17189 A3 2.06371 0.00678 0.00109 0.00626 0.00735 2.07106 A4 2.03525 0.00292 -0.00002 0.00500 0.00498 2.04023 A5 2.18423 -0.00970 -0.00107 -0.01127 -0.01234 2.17189 A6 2.06370 0.00678 0.00109 0.00627 0.00736 2.07106 A7 2.14675 -0.00266 0.00036 -0.00520 -0.00485 2.14190 A8 2.03756 -0.00042 -0.00348 -0.01240 -0.01589 2.02167 A9 2.09887 0.00309 0.00313 0.01761 0.02073 2.11961 A10 2.10119 -0.00026 -0.00033 0.00020 -0.00014 2.10105 A11 2.11882 0.00146 0.00241 0.01165 0.01407 2.13288 A12 2.06318 -0.00121 -0.00208 -0.01185 -0.01392 2.04925 A13 2.10119 -0.00026 -0.00033 0.00020 -0.00014 2.10105 A14 2.06318 -0.00121 -0.00208 -0.01185 -0.01393 2.04925 A15 2.11882 0.00146 0.00242 0.01165 0.01407 2.13289 A16 2.14675 -0.00266 0.00035 -0.00520 -0.00485 2.14190 A17 2.03757 -0.00042 -0.00349 -0.01241 -0.01590 2.02167 A18 2.09886 0.00309 0.00313 0.01761 0.02075 2.11961 A19 2.16815 -0.00202 -0.00145 0.00575 0.00430 2.17245 A20 2.14602 0.00125 0.00594 0.00299 0.00893 2.15495 A21 1.96901 0.00077 -0.00449 -0.00874 -0.01323 1.95579 A22 2.16815 -0.00202 -0.00145 0.00575 0.00429 2.17245 A23 2.14602 0.00125 0.00594 0.00299 0.00893 2.15495 A24 1.96902 0.00077 -0.00449 -0.00873 -0.01322 1.95579 D1 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00017 D2 3.14140 0.00000 -0.00001 -0.00003 -0.00004 3.14137 D3 3.14138 0.00000 0.00000 0.00000 -0.00001 3.14138 D4 -0.00021 0.00000 -0.00001 -0.00004 -0.00005 -0.00027 D5 0.00015 0.00000 -0.00001 -0.00001 -0.00002 0.00014 D6 -3.14146 0.00000 -0.00001 -0.00001 -0.00002 -3.14147 D7 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14142 D8 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D9 0.00004 0.00000 0.00001 -0.00053 -0.00051 -0.00047 D10 3.14158 0.00000 0.00000 0.00034 0.00034 -3.14127 D11 -3.14158 0.00000 0.00001 -0.00054 -0.00053 3.14108 D12 -0.00004 0.00000 0.00000 0.00033 0.00032 0.00028 D13 0.00010 0.00000 0.00000 0.00001 0.00001 0.00011 D14 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D15 -3.14148 0.00000 0.00001 0.00004 0.00005 -3.14144 D16 0.00010 0.00000 0.00000 0.00003 0.00004 0.00014 D17 0.00006 0.00000 0.00002 -0.00094 -0.00092 -0.00085 D18 3.14155 0.00000 0.00000 0.00073 0.00073 -3.14091 D19 -3.14153 0.00000 0.00002 -0.00098 -0.00096 3.14069 D20 -0.00005 0.00000 -0.00001 0.00069 0.00068 0.00063 D21 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14156 0.00000 0.00000 -0.00001 0.00000 -3.14156 D24 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D25 -0.00006 0.00000 0.00000 0.00001 0.00000 -0.00006 D26 3.14153 0.00000 0.00001 0.00001 0.00001 3.14154 D27 3.14155 0.00000 0.00000 0.00000 -0.00001 3.14154 D28 -0.00005 0.00000 0.00001 0.00000 0.00000 -0.00005 D29 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00002 D30 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D31 3.14156 0.00000 0.00000 0.00001 0.00000 3.14157 D32 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.009703 0.000450 NO RMS Force 0.003179 0.000300 NO Maximum Displacement 0.058816 0.001800 NO RMS Displacement 0.016166 0.001200 NO Predicted change in Energy=-6.780172D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.395116 -1.084819 -0.000016 2 6 0 -5.912355 -1.084844 -0.000200 3 6 0 -5.243388 0.233901 -0.000210 4 6 0 -5.924530 1.395786 0.000062 5 6 0 -7.382881 1.395807 0.000395 6 6 0 -8.064052 0.233940 0.000368 7 1 0 -4.152899 0.213644 -0.000432 8 1 0 -5.423438 2.361901 0.000049 9 1 0 -7.883944 2.361936 0.000657 10 1 0 -9.154542 0.213709 0.000617 11 6 0 -5.152724 -2.192627 -0.000298 12 1 0 -5.540952 -3.199338 0.000506 13 6 0 -8.154767 -2.192563 -0.000222 14 1 0 -7.766567 -3.199284 -0.000963 15 1 0 -9.234052 -2.174260 -0.000377 16 1 0 -4.073439 -2.174358 0.000186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482761 0.000000 3 C 2.523679 1.478717 0.000000 4 C 2.883753 2.480660 1.346823 0.000000 5 C 2.480657 2.883760 2.434637 1.458352 0.000000 6 C 1.478716 2.523685 2.820663 2.434634 1.346822 7 H 3.492560 2.186723 1.090677 2.129820 3.439519 8 H 3.970818 3.481248 2.135603 1.088333 2.184663 9 H 3.481247 3.970825 3.391323 2.184662 1.088333 10 H 2.186723 3.492566 3.911206 3.439519 2.129822 11 C 2.501111 1.343214 2.428220 3.670476 4.224980 12 H 2.812315 2.146865 3.446110 4.611106 4.950562 13 C 1.343193 2.501091 3.789968 4.224951 3.670451 14 H 2.146843 2.812287 4.260655 4.950532 4.611082 15 H 2.137420 3.495783 4.660969 4.868077 4.021469 16 H 3.495803 2.137441 2.677403 4.021500 4.868109 6 7 8 9 10 6 C 0.000000 7 H 3.911205 0.000000 8 H 3.391321 2.495852 0.000000 9 H 2.135605 4.305329 2.460506 0.000000 10 H 1.090678 5.001643 4.305330 2.495857 0.000000 11 C 3.789994 2.605722 4.562566 5.310707 4.669582 12 H 4.260684 3.684445 5.562480 6.034682 4.970606 13 C 2.428198 4.669559 5.310678 4.562545 2.605705 14 H 3.446088 4.970580 6.034652 5.562459 3.684426 15 H 2.677373 5.614285 5.924317 4.732850 2.389292 16 H 4.660997 2.389323 4.732878 5.924349 5.614310 11 12 13 14 15 11 C 0.000000 12 H 1.078976 0.000000 13 C 3.002043 2.801004 0.000000 14 H 2.800987 2.225615 1.078975 0.000000 15 H 4.081369 3.832724 1.079440 1.790025 0.000000 16 H 1.079440 1.790022 4.081369 3.832711 5.160613 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.631805 -0.741393 0.000008 2 6 0 -0.631838 0.741368 0.000191 3 6 0 0.686903 1.410343 0.000202 4 6 0 1.848792 0.729208 -0.000071 5 6 0 1.848821 -0.729144 -0.000404 6 6 0 0.686958 -1.410321 -0.000376 7 1 0 0.666640 2.500832 0.000424 8 1 0 2.814904 1.230305 -0.000058 9 1 0 2.814953 -1.230201 -0.000665 10 1 0 0.666733 -2.500812 -0.000626 11 6 0 -1.739625 1.500993 0.000289 12 1 0 -2.746334 1.112760 -0.000515 13 6 0 -1.739545 -1.501050 0.000213 14 1 0 -2.746268 -1.112855 0.000954 15 1 0 -1.721235 -2.580335 0.000368 16 1 0 -1.721362 2.580279 -0.000195 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1717878 2.3663081 1.3552361 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.4945760172 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\lb3714_xylene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 -0.000009 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.877049837353E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 1.0035 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 -0.003420361 0.003094478 0.000002425 2 6 0.003436189 0.003076488 -0.000011764 3 6 -0.000204185 -0.000602560 -0.000008850 4 6 -0.000290410 -0.001371182 0.000000578 5 6 0.000291248 -0.001370155 -0.000001623 6 6 0.000203620 -0.000600422 0.000005982 7 1 -0.000177930 0.000446829 -0.000001084 8 1 0.000115236 -0.000112844 0.000001073 9 1 -0.000115406 -0.000112990 -0.000000221 10 1 0.000178507 0.000447029 0.000000031 11 6 -0.002371731 -0.002345096 0.000106308 12 1 -0.001466203 0.000333327 -0.000040653 13 6 0.002357238 -0.002366237 -0.000055217 14 1 0.001465669 0.000331107 0.000021161 15 1 -0.000332183 0.000575393 0.000018973 16 1 0.000330702 0.000576835 -0.000037120 ------------------------------------------------------------------- Cartesian Forces: Max 0.003436189 RMS 0.001254128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006206188 RMS 0.001516690 Search for a local minimum. Step number 6 out of a maximum of 82 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 DE= -8.02D-04 DEPred=-6.78D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-02 DXNew= 1.4270D+00 2.1662D-01 Trust test= 1.18D+00 RLast= 7.22D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01329 Eigenvalues --- 0.01398 0.01830 0.02081 0.02126 0.02135 Eigenvalues --- 0.02178 0.02218 0.02236 0.13997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16027 0.16093 Eigenvalues --- 0.16847 0.22000 0.22567 0.24450 0.25000 Eigenvalues --- 0.28519 0.32748 0.33654 0.33756 0.33804 Eigenvalues --- 0.34931 0.37230 0.37388 0.38644 0.38861 Eigenvalues --- 0.41999 0.44857 0.47620 0.47990 0.55753 Eigenvalues --- 0.59627 0.84284 RFO step: Lambda=-3.49660788D-04 EMin= 2.36824068D-03 Quartic linear search produced a step of 0.20897. Iteration 1 RMS(Cart)= 0.01519887 RMS(Int)= 0.00010321 Iteration 2 RMS(Cart)= 0.00014708 RMS(Int)= 0.00001979 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80201 -0.00118 -0.00364 0.00347 -0.00017 2.80184 R2 2.79437 -0.00196 -0.00003 -0.00472 -0.00476 2.78961 R3 2.53827 -0.00077 -0.00241 0.00493 0.00252 2.54078 R4 2.79437 -0.00197 -0.00004 -0.00473 -0.00477 2.78960 R5 2.53831 -0.00080 -0.00240 0.00480 0.00241 2.54071 R6 2.54513 -0.00091 0.00032 -0.00235 -0.00203 2.54309 R7 2.06108 -0.00019 -0.00031 -0.00068 -0.00099 2.06009 R8 2.75589 0.00056 0.00134 -0.00051 0.00083 2.75671 R9 2.05665 -0.00005 -0.00050 -0.00020 -0.00070 2.05595 R10 2.54512 -0.00091 0.00032 -0.00235 -0.00203 2.54309 R11 2.05665 -0.00005 -0.00050 -0.00020 -0.00070 2.05595 R12 2.06108 -0.00019 -0.00031 -0.00068 -0.00099 2.06009 R13 2.03897 0.00022 0.00144 -0.00041 0.00103 2.04000 R14 2.03985 0.00034 0.00529 0.00035 0.00564 2.04549 R15 2.03897 0.00022 0.00144 -0.00041 0.00103 2.04000 R16 2.03985 0.00034 0.00529 0.00035 0.00564 2.04549 A1 2.04024 0.00114 0.00104 0.00251 0.00355 2.04379 A2 2.17189 -0.00621 -0.00258 -0.01275 -0.01533 2.15656 A3 2.07106 0.00507 0.00153 0.01024 0.01177 2.08283 A4 2.04023 0.00114 0.00104 0.00252 0.00357 2.04380 A5 2.17189 -0.00621 -0.00258 -0.01275 -0.01533 2.15656 A6 2.07106 0.00506 0.00154 0.01023 0.01176 2.08283 A7 2.14190 -0.00184 -0.00101 -0.00584 -0.00686 2.13505 A8 2.02167 0.00138 -0.00332 0.00541 0.00209 2.02377 A9 2.11961 0.00046 0.00433 0.00043 0.00477 2.12437 A10 2.10105 0.00070 -0.00003 0.00333 0.00329 2.10434 A11 2.13288 -0.00051 0.00294 -0.00236 0.00058 2.13347 A12 2.04925 -0.00019 -0.00291 -0.00097 -0.00388 2.04537 A13 2.10105 0.00070 -0.00003 0.00333 0.00330 2.10434 A14 2.04925 -0.00019 -0.00291 -0.00097 -0.00388 2.04537 A15 2.13289 -0.00051 0.00294 -0.00236 0.00058 2.13347 A16 2.14190 -0.00184 -0.00101 -0.00584 -0.00685 2.13505 A17 2.02167 0.00138 -0.00332 0.00541 0.00209 2.02376 A18 2.11961 0.00046 0.00434 0.00043 0.00477 2.12438 A19 2.17245 -0.00163 0.00090 -0.00335 -0.00255 2.16990 A20 2.15495 0.00023 0.00187 -0.00165 0.00012 2.15507 A21 1.95579 0.00140 -0.00276 0.00504 0.00218 1.95797 A22 2.17245 -0.00163 0.00090 -0.00336 -0.00248 2.16996 A23 2.15495 0.00024 0.00187 -0.00165 0.00019 2.15514 A24 1.95579 0.00140 -0.00276 0.00502 0.00223 1.95802 D1 -0.00017 0.00000 0.00000 -0.00030 -0.00030 -0.00047 D2 3.14137 0.00000 -0.00001 0.00010 0.00009 3.14145 D3 3.14138 0.00000 0.00000 -0.00007 -0.00007 3.14131 D4 -0.00027 0.00000 -0.00001 0.00033 0.00031 0.00005 D5 0.00014 0.00000 0.00000 0.00019 0.00018 0.00032 D6 -3.14147 0.00000 0.00000 0.00013 0.00013 -3.14134 D7 -3.14142 0.00000 0.00000 -0.00003 -0.00003 -3.14145 D8 0.00016 0.00000 0.00000 -0.00009 -0.00009 0.00007 D9 -0.00047 0.00002 -0.00011 0.00743 0.00732 0.00685 D10 -3.14127 -0.00002 0.00007 -0.00682 -0.00675 3.13517 D11 3.14108 0.00002 -0.00011 0.00767 0.00755 -3.13455 D12 0.00028 -0.00001 0.00007 -0.00659 -0.00652 -0.00624 D13 0.00011 0.00000 0.00000 0.00026 0.00026 0.00037 D14 -3.14150 0.00000 0.00000 0.00020 0.00020 -3.14130 D15 -3.14144 0.00000 0.00001 -0.00011 -0.00010 -3.14154 D16 0.00014 0.00000 0.00001 -0.00017 -0.00016 -0.00003 D17 -0.00085 0.00003 -0.00019 0.01434 0.01415 0.01329 D18 -3.14091 -0.00003 0.00015 -0.01347 -0.01331 3.12896 D19 3.14069 0.00004 -0.00020 0.01474 0.01454 -3.12796 D20 0.00063 -0.00003 0.00014 -0.01307 -0.01292 -0.01229 D21 0.00001 0.00000 0.00000 -0.00009 -0.00009 -0.00008 D22 -3.14159 0.00000 0.00000 -0.00010 -0.00010 3.14150 D23 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D24 0.00003 0.00000 0.00000 -0.00004 -0.00003 -0.00001 D25 -0.00006 0.00000 0.00000 -0.00004 -0.00004 -0.00010 D26 3.14154 0.00000 0.00000 -0.00001 0.00000 3.14154 D27 3.14154 0.00000 0.00000 -0.00003 -0.00003 3.14151 D28 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D29 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D30 3.14159 0.00000 0.00000 0.00005 0.00005 -3.14155 D31 3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14152 D32 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.006206 0.000450 NO RMS Force 0.001517 0.000300 NO Maximum Displacement 0.065123 0.001800 NO RMS Displacement 0.015258 0.001200 NO Predicted change in Energy=-2.001038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.395065 -1.075722 -0.000252 2 6 0 -5.912396 -1.075742 0.002156 3 6 0 -5.239883 0.238364 0.002430 4 6 0 -5.924298 1.397074 0.001020 5 6 0 -7.383085 1.397098 -0.000970 6 6 0 -8.067538 0.238409 -0.001543 7 1 0 -4.149950 0.216512 0.003929 8 1 0 -5.427125 2.364795 0.001313 9 1 0 -7.880223 2.364836 -0.001992 10 1 0 -9.157471 0.216589 -0.003065 11 6 0 -5.169131 -2.196100 0.003688 12 1 0 -5.575414 -3.196174 -0.008533 13 6 0 -8.138383 -2.196090 -0.001082 14 1 0 -7.732135 -3.196228 0.006021 15 1 0 -9.220801 -2.194542 0.002961 16 1 0 -4.086749 -2.194547 -0.005957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482671 0.000000 3 C 2.524211 1.476194 0.000000 4 C 2.877130 2.472845 1.345747 0.000000 5 C 2.472849 2.877129 2.436389 1.458788 0.000000 6 C 1.476198 2.524212 2.827658 2.436389 1.345748 7 H 3.492944 2.185438 1.090152 2.131208 3.441943 8 H 3.963577 3.474591 2.134659 1.087963 2.182251 9 H 3.474596 3.963576 3.390177 2.182249 1.087963 10 H 2.185440 3.492944 3.917653 3.441943 2.131209 11 C 2.491997 1.344488 2.435493 3.671674 4.220508 12 H 2.794193 2.147069 3.450906 4.606489 4.936180 13 C 1.344525 2.492029 3.785219 4.220546 3.671712 14 H 2.147138 2.794267 4.243555 4.936266 4.606574 15 H 2.141280 3.492458 4.665484 4.875105 4.034488 16 H 3.492386 2.141209 2.692367 4.034399 4.875014 6 7 8 9 10 6 C 0.000000 7 H 3.917653 0.000000 8 H 3.390178 2.499260 0.000000 9 H 2.134661 4.304679 2.453099 0.000000 10 H 1.090152 5.007526 4.304682 2.499266 0.000000 11 C 3.785185 2.619051 4.568187 5.305864 4.661327 12 H 4.243476 3.698449 5.562954 6.019719 4.947536 13 C 2.435529 4.661359 5.305902 4.568226 2.619076 14 H 3.450983 4.947610 6.019806 5.563041 3.698511 15 H 2.692450 5.614865 5.931234 4.752379 2.411970 16 H 4.665402 2.411907 4.752290 5.931140 5.614784 11 12 13 14 15 11 C 0.000000 12 H 1.079519 0.000000 13 C 2.969256 2.751188 0.000000 14 H 2.751227 2.156770 1.079521 0.000000 15 H 4.051671 3.780509 1.082426 1.794300 0.000000 16 H 1.082425 1.794265 4.051637 3.780522 5.134059 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.624774 -0.741313 0.000220 2 6 0 -0.624725 0.741358 -0.000954 3 6 0 0.689412 1.413811 -0.000871 4 6 0 1.848090 0.729341 -0.000210 5 6 0 1.848047 -0.729447 0.000567 6 6 0 0.689326 -1.413847 0.000749 7 1 0 0.667610 2.503745 -0.001460 8 1 0 2.815834 1.226469 -0.000238 9 1 0 2.815762 -1.226630 0.001026 10 1 0 0.667456 -2.503780 0.001368 11 6 0 -1.745050 1.484676 -0.001695 12 1 0 -2.745140 1.078429 0.010342 13 6 0 -1.745176 -1.484580 0.000604 14 1 0 -2.745297 -1.078279 -0.006006 15 1 0 -1.743679 -2.566994 -0.004338 16 1 0 -1.743445 2.567049 0.008850 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1960584 2.3616798 1.3581206 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.5847847746 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\lb3714_xylene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000063 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.874463689568E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.0035 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 -0.003895431 -0.000166225 -0.000018825 2 6 0.003862976 -0.000129845 0.000200585 3 6 0.000229709 -0.001529133 0.000135118 4 6 -0.000800838 0.000234239 -0.000007817 5 6 0.000801130 0.000233645 0.000005293 6 6 -0.000229259 -0.001535988 -0.000078847 7 1 -0.000009661 0.000549220 0.000004991 8 1 0.000408496 0.000139570 -0.000012802 9 1 -0.000408870 0.000139436 0.000008662 10 1 0.000009804 0.000549163 0.000000991 11 6 -0.000215179 -0.000434394 -0.001812873 12 1 -0.001035670 0.000551670 0.000664331 13 6 0.000237517 -0.000401491 0.000921352 14 1 0.001035890 0.000562467 -0.000331215 15 1 0.001324061 0.000621314 -0.000342417 16 1 -0.001314675 0.000616351 0.000663473 ------------------------------------------------------------------- Cartesian Forces: Max 0.003895431 RMS 0.001021529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002972388 RMS 0.000886437 Search for a local minimum. Step number 7 out of a maximum of 82 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 DE= -2.59D-04 DEPred=-2.00D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.57D-02 DXNew= 1.4270D+00 1.3701D-01 Trust test= 1.29D+00 RLast= 4.57D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.00298 0.01335 Eigenvalues --- 0.01406 0.01827 0.02080 0.02125 0.02135 Eigenvalues --- 0.02177 0.02217 0.02237 0.14773 0.15425 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16116 Eigenvalues --- 0.17118 0.19008 0.22000 0.24317 0.24452 Eigenvalues --- 0.25000 0.28520 0.33387 0.33654 0.33766 Eigenvalues --- 0.33804 0.34627 0.37230 0.38541 0.42019 Eigenvalues --- 0.42582 0.46380 0.47624 0.47819 0.55379 Eigenvalues --- 0.59627 0.78945 RFO step: Lambda=-9.85915147D-04 EMin= 2.36792668D-03 Quartic linear search produced a step of 0.40520. Iteration 1 RMS(Cart)= 0.06889988 RMS(Int)= 0.00686500 Iteration 2 RMS(Cart)= 0.00598025 RMS(Int)= 0.00418385 Iteration 3 RMS(Cart)= 0.00005157 RMS(Int)= 0.00418361 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00418361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80184 0.00077 -0.00007 -0.00082 -0.00088 2.80097 R2 2.78961 -0.00079 -0.00193 -0.00912 -0.01104 2.77857 R3 2.54078 -0.00209 0.00102 0.00016 0.00118 2.54196 R4 2.78960 -0.00078 -0.00193 -0.00912 -0.01105 2.77856 R5 2.54071 -0.00203 0.00098 0.00025 0.00122 2.54194 R6 2.54309 0.00070 -0.00082 -0.00176 -0.00259 2.54051 R7 2.06009 -0.00002 -0.00040 -0.00262 -0.00302 2.05707 R8 2.75671 0.00035 0.00033 0.00547 0.00579 2.76250 R9 2.05595 0.00031 -0.00028 -0.00121 -0.00149 2.05446 R10 2.54309 0.00070 -0.00082 -0.00176 -0.00259 2.54051 R11 2.05595 0.00031 -0.00028 -0.00121 -0.00149 2.05446 R12 2.06009 -0.00002 -0.00040 -0.00263 -0.00303 2.05706 R13 2.04000 -0.00013 0.00042 0.00459 0.00500 2.04500 R14 2.04549 -0.00132 0.00229 0.01988 0.02216 2.06765 R15 2.04000 -0.00013 0.00042 0.00458 0.00500 2.04499 R16 2.04549 -0.00132 0.00229 0.01987 0.02216 2.06765 A1 2.04379 0.00043 0.00144 0.00893 0.01039 2.05418 A2 2.15656 -0.00297 -0.00621 -0.04026 -0.04648 2.11008 A3 2.08283 0.00254 0.00477 0.03133 0.03609 2.11892 A4 2.04380 0.00042 0.00145 0.00893 0.01039 2.05418 A5 2.15656 -0.00297 -0.00621 -0.04026 -0.04649 2.11007 A6 2.08283 0.00255 0.00477 0.03134 0.03609 2.11892 A7 2.13505 -0.00068 -0.00278 -0.01613 -0.01891 2.11614 A8 2.02377 0.00091 0.00085 0.00178 0.00262 2.02639 A9 2.12437 -0.00022 0.00193 0.01435 0.01628 2.14066 A10 2.10434 0.00025 0.00134 0.00720 0.00852 2.11286 A11 2.13347 -0.00044 0.00024 0.00433 0.00457 2.13804 A12 2.04537 0.00018 -0.00157 -0.01153 -0.01309 2.03228 A13 2.10434 0.00025 0.00134 0.00720 0.00852 2.11286 A14 2.04537 0.00018 -0.00157 -0.01153 -0.01309 2.03228 A15 2.13347 -0.00044 0.00024 0.00433 0.00457 2.13805 A16 2.13505 -0.00068 -0.00278 -0.01613 -0.01891 2.11614 A17 2.02376 0.00091 0.00085 0.00177 0.00262 2.02638 A18 2.12438 -0.00022 0.00193 0.01436 0.01629 2.14067 A19 2.16990 -0.00115 -0.00103 -0.00528 -0.02552 2.14438 A20 2.15507 -0.00004 0.00005 0.00657 -0.01259 2.14248 A21 1.95797 0.00122 0.00088 0.00662 -0.01279 1.94517 A22 2.16996 -0.00116 -0.00101 -0.00727 -0.01340 2.15656 A23 2.15514 -0.00005 0.00008 0.00459 -0.00046 2.15468 A24 1.95802 0.00122 0.00090 0.00475 0.00045 1.95847 D1 -0.00047 0.00006 -0.00012 0.00477 0.00467 0.00420 D2 3.14145 -0.00002 0.00003 -0.00163 -0.00146 3.14000 D3 3.14131 0.00002 -0.00003 0.00103 0.00107 -3.14080 D4 0.00005 -0.00006 0.00013 -0.00538 -0.00506 -0.00501 D5 0.00032 -0.00004 0.00007 -0.00306 -0.00295 -0.00263 D6 -3.14134 -0.00003 0.00005 -0.00212 -0.00209 3.13975 D7 -3.14145 0.00000 -0.00001 0.00051 0.00066 -3.14079 D8 0.00007 0.00002 -0.00004 0.00145 0.00152 0.00159 D9 0.00685 -0.00025 0.00297 -0.10110 -0.09776 -0.09091 D10 3.13517 0.00031 -0.00274 0.10806 0.10496 -3.04306 D11 -3.13455 -0.00030 0.00306 -0.10492 -0.10149 3.04714 D12 -0.00624 0.00026 -0.00264 0.10424 0.10123 0.09499 D13 0.00037 -0.00005 0.00011 -0.00408 -0.00395 -0.00358 D14 -3.14130 -0.00004 0.00008 -0.00301 -0.00297 3.13891 D15 -3.14154 0.00002 -0.00004 0.00203 0.00219 -3.13935 D16 -0.00003 0.00003 -0.00007 0.00309 0.00318 0.00315 D17 0.01329 -0.00052 0.00573 -0.20261 -0.19412 -0.18083 D18 3.12896 0.00059 -0.00539 0.20723 0.19906 -2.95516 D19 -3.12796 -0.00059 0.00589 -0.20914 -0.20048 2.95475 D20 -0.01229 0.00051 -0.00524 0.20070 0.19270 0.18042 D21 -0.00008 0.00002 -0.00004 0.00127 0.00125 0.00117 D22 3.14150 0.00002 -0.00004 0.00146 0.00141 -3.14028 D23 -3.14159 0.00000 -0.00001 0.00015 0.00021 -3.14138 D24 -0.00001 0.00000 -0.00001 0.00034 0.00036 0.00035 D25 -0.00010 0.00001 -0.00002 0.00077 0.00071 0.00062 D26 3.14154 0.00000 0.00000 0.00008 0.00006 -3.14158 D27 3.14151 0.00001 -0.00001 0.00059 0.00057 -3.14111 D28 -0.00004 0.00000 0.00000 -0.00010 -0.00008 -0.00012 D29 -0.00003 0.00000 0.00000 0.00022 0.00021 0.00018 D30 -3.14155 -0.00001 0.00002 -0.00077 -0.00070 3.14094 D31 3.14152 0.00001 -0.00002 0.00094 0.00090 -3.14076 D32 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.002972 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.238426 0.001800 NO RMS Displacement 0.069938 0.001200 NO Predicted change in Energy=-5.404280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.394244 -1.052592 0.003883 2 6 0 -5.912484 -1.052641 -0.032571 3 6 0 -5.228954 0.249162 -0.037110 4 6 0 -5.922106 1.400824 -0.013315 5 6 0 -7.383591 1.400900 0.019469 6 6 0 -8.077219 0.249305 0.027492 7 1 0 -4.141097 0.218850 -0.061538 8 1 0 -5.437927 2.374222 -0.017334 9 1 0 -7.867355 2.374349 0.037283 10 1 0 -9.165065 0.219093 0.052298 11 6 0 -5.222091 -2.206894 -0.053747 12 1 0 -5.683756 -3.170522 0.117636 13 6 0 -8.085080 -2.206767 0.010905 14 1 0 -7.624112 -3.180551 -0.090747 15 1 0 -9.176235 -2.257008 -0.052519 16 1 0 -4.138332 -2.251199 0.090037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482208 0.000000 3 C 2.526801 1.470349 0.000000 4 C 2.861247 2.453559 1.344378 0.000000 5 C 2.453564 2.861246 2.443802 1.461853 0.000000 6 C 1.470356 2.526806 2.848998 2.443802 1.344378 7 H 3.493395 2.180674 1.088553 2.138078 3.452183 8 H 3.945970 3.459600 2.135403 1.087176 2.175850 9 H 3.459606 3.945968 3.388675 2.175846 1.087174 10 H 2.180673 3.493393 3.937241 3.452184 2.138081 11 C 2.460484 1.345136 2.456122 3.675226 4.206379 12 H 2.724764 2.135485 3.453263 4.579428 4.878214 13 C 1.345148 2.460501 3.767140 4.206394 3.675244 14 H 2.142429 2.731493 4.183609 4.887925 4.589084 15 H 2.151579 3.478932 4.675698 4.895980 4.074192 16 H 3.470597 2.144572 2.730828 4.065685 4.886155 6 7 8 9 10 6 C 0.000000 7 H 3.937246 0.000000 8 H 3.388679 2.515820 0.000000 9 H 2.135404 4.305919 2.430042 0.000000 10 H 1.088548 5.025257 4.305925 2.515831 0.000000 11 C 3.767130 2.655719 4.586343 5.290888 4.630734 12 H 4.175166 3.728236 5.551832 5.959879 4.859349 13 C 2.456140 4.630752 5.290905 4.586363 2.655725 14 H 3.461676 4.867050 5.969950 5.561697 3.735315 15 H 2.737854 5.610933 5.951847 4.813596 2.478344 16 H 4.665968 2.474697 4.805725 5.941724 5.601054 11 12 13 14 15 11 C 0.000000 12 H 1.082166 0.000000 13 C 2.863718 2.589705 0.000000 14 H 2.592119 1.951539 1.082165 0.000000 15 H 3.954461 3.613983 1.094151 1.806510 0.000000 16 H 1.094153 1.798402 3.947791 3.612069 5.039923 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.607590 -0.739996 -0.003256 2 6 0 -0.605371 0.742112 0.013798 3 6 0 0.697515 1.423591 0.014495 4 6 0 1.848132 0.728372 0.004293 5 6 0 1.845957 -0.733416 -0.009357 6 6 0 0.693276 -1.425273 -0.012817 7 1 0 0.668879 2.511720 0.024562 8 1 0 2.822294 1.211027 0.005791 9 1 0 2.818680 -1.218905 -0.017019 10 1 0 0.661390 -2.513301 -0.023499 11 6 0 -1.758572 1.434542 0.021408 12 1 0 -2.722274 0.972192 -0.147696 13 6 0 -1.762852 -1.429045 -0.005761 14 1 0 -2.736274 -0.965251 0.086028 15 1 0 -1.815116 -2.519195 0.071743 16 1 0 -1.800552 2.516393 -0.136724 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2745459 2.3476772 1.3678456 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.8941360551 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\lb3714_xylene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000149 -0.000003 0.000747 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.918753367544E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0037 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 -0.003788913 -0.004815309 0.000085745 2 6 0.003054715 -0.003875552 -0.002747107 3 6 0.000023478 -0.002690899 -0.001869915 4 6 -0.002527155 0.002765068 0.000169999 5 6 0.002506213 0.002772931 -0.000100979 6 6 -0.000081985 -0.002782719 0.001022344 7 1 0.000428415 0.001214977 -0.000073077 8 1 0.001342326 0.000436773 0.000162553 9 1 -0.001338113 0.000429488 -0.000091336 10 1 -0.000426920 0.001220187 -0.000001779 11 6 0.010035981 0.002707058 0.026312726 12 1 0.000267678 -0.001087560 -0.009310056 13 6 -0.010419778 0.001938475 -0.013377180 14 1 -0.000469289 0.000405915 0.004675549 15 1 0.007027043 0.000961243 0.005310094 16 1 -0.005633696 0.000399925 -0.010167580 ------------------------------------------------------------------- Cartesian Forces: Max 0.026312726 RMS 0.005664224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008701777 RMS 0.003375742 Search for a local minimum. Step number 8 out of a maximum of 82 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 8 7 DE= 4.43D-03 DEPred=-5.40D-04 R=-8.20D+00 Trust test=-8.20D+00 RLast= 4.55D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.90408. Iteration 1 RMS(Cart)= 0.06326672 RMS(Int)= 0.00461959 Iteration 2 RMS(Cart)= 0.00483117 RMS(Int)= 0.00035803 Iteration 3 RMS(Cart)= 0.00002226 RMS(Int)= 0.00035747 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80097 0.00868 0.00079 0.00000 0.00079 2.80176 R2 2.77857 0.00196 0.00998 0.00000 0.00998 2.78855 R3 2.54196 -0.00087 -0.00106 0.00000 -0.00106 2.54090 R4 2.77856 0.00202 0.00999 0.00000 0.00999 2.78854 R5 2.54194 0.00056 -0.00111 0.00000 -0.00111 2.54083 R6 2.54051 0.00247 0.00234 0.00000 0.00234 2.54285 R7 2.05707 0.00040 0.00273 0.00000 0.00273 2.05980 R8 2.76250 -0.00175 -0.00524 0.00000 -0.00523 2.75727 R9 2.05446 0.00099 0.00135 0.00000 0.00135 2.05581 R10 2.54051 0.00243 0.00234 0.00000 0.00234 2.54285 R11 2.05446 0.00098 0.00135 0.00000 0.00135 2.05581 R12 2.05706 0.00039 0.00274 0.00000 0.00274 2.05980 R13 2.04500 -0.00062 -0.00452 0.00000 -0.00452 2.04048 R14 2.06765 -0.00693 -0.02004 0.00000 -0.02004 2.04761 R15 2.04499 -0.00100 -0.00452 0.00000 -0.00452 2.04048 R16 2.06765 -0.00736 -0.02003 0.00000 -0.02003 2.04761 A1 2.05418 -0.00236 -0.00939 0.00000 -0.00939 2.04479 A2 2.11008 0.00848 0.04202 0.00000 0.04202 2.15210 A3 2.11892 -0.00613 -0.03263 0.00000 -0.03263 2.08629 A4 2.05418 -0.00252 -0.00939 0.00000 -0.00939 2.04479 A5 2.11007 0.00859 0.04203 0.00000 0.04203 2.15210 A6 2.11892 -0.00607 -0.03263 0.00000 -0.03263 2.08629 A7 2.11614 0.00297 0.01709 0.00000 0.01709 2.13323 A8 2.02639 -0.00022 -0.00237 0.00000 -0.00237 2.02402 A9 2.14066 -0.00275 -0.01472 0.00000 -0.01472 2.12594 A10 2.11286 -0.00050 -0.00770 0.00000 -0.00770 2.10516 A11 2.13804 -0.00078 -0.00413 0.00000 -0.00414 2.13391 A12 2.03228 0.00128 0.01183 0.00000 0.01183 2.04412 A13 2.11286 -0.00053 -0.00770 0.00000 -0.00770 2.10516 A14 2.03228 0.00130 0.01184 0.00000 0.01183 2.04411 A15 2.13805 -0.00077 -0.00413 0.00000 -0.00414 2.13391 A16 2.11614 0.00294 0.01710 0.00000 0.01710 2.13323 A17 2.02638 -0.00020 -0.00237 0.00000 -0.00237 2.02401 A18 2.14067 -0.00273 -0.01473 0.00000 -0.01473 2.12594 A19 2.14438 0.00352 0.02307 0.00000 0.02476 2.16914 A20 2.14248 0.00140 0.01138 0.00000 0.01307 2.15556 A21 1.94517 -0.00028 0.01157 0.00000 0.01326 1.95843 A22 2.15656 0.00145 0.01211 0.00000 0.01256 2.16912 A23 2.15468 -0.00058 0.00042 0.00000 0.00086 2.15554 A24 1.95847 0.00029 -0.00041 0.00000 0.00004 1.95851 D1 0.00420 -0.00092 -0.00422 0.00000 -0.00423 -0.00003 D2 3.14000 0.00018 0.00132 0.00000 0.00131 3.14130 D3 -3.14080 -0.00029 -0.00097 0.00000 -0.00098 3.14140 D4 -0.00501 0.00081 0.00457 0.00000 0.00455 -0.00045 D5 -0.00263 0.00056 0.00266 0.00000 0.00266 0.00003 D6 3.13975 0.00039 0.00189 0.00000 0.00189 -3.14154 D7 -3.14079 -0.00010 -0.00060 0.00000 -0.00061 -3.14140 D8 0.00159 -0.00027 -0.00137 0.00000 -0.00138 0.00021 D9 -0.09091 0.00354 0.08839 0.00000 0.08838 -0.00253 D10 -3.04306 -0.00455 -0.09489 0.00000 -0.09489 -3.13795 D11 3.04714 0.00421 0.09176 0.00000 0.09176 3.13890 D12 0.09499 -0.00389 -0.09152 0.00000 -0.09152 0.00348 D13 -0.00358 0.00079 0.00358 0.00000 0.00357 -0.00001 D14 3.13891 0.00058 0.00269 0.00000 0.00269 -3.14158 D15 -3.13935 -0.00036 -0.00198 0.00000 -0.00200 -3.14135 D16 0.00315 -0.00057 -0.00287 0.00000 -0.00288 0.00026 D17 -0.18083 0.00734 0.17550 0.00000 0.17549 -0.00533 D18 -2.95516 -0.00870 -0.17997 0.00000 -0.17996 -3.13512 D19 2.95475 0.00849 0.18125 0.00000 0.18124 3.13599 D20 0.18042 -0.00755 -0.17422 0.00000 -0.17421 0.00620 D21 0.00117 -0.00028 -0.00113 0.00000 -0.00114 0.00003 D22 -3.14028 -0.00030 -0.00127 0.00000 -0.00127 -3.14155 D23 -3.14138 -0.00005 -0.00019 0.00000 -0.00019 -3.14158 D24 0.00035 -0.00007 -0.00032 0.00000 -0.00033 0.00002 D25 0.00062 -0.00011 -0.00065 0.00000 -0.00064 -0.00003 D26 -3.14158 0.00001 -0.00006 0.00000 -0.00006 3.14154 D27 -3.14111 -0.00009 -0.00052 0.00000 -0.00052 3.14156 D28 -0.00012 0.00004 0.00007 0.00000 0.00007 -0.00005 D29 0.00018 -0.00005 -0.00019 0.00000 -0.00019 -0.00001 D30 3.14094 0.00014 0.00063 0.00000 0.00063 3.14157 D31 -3.14076 -0.00018 -0.00082 0.00000 -0.00081 -3.14158 D32 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.008702 0.000450 NO RMS Force 0.003376 0.000300 NO Maximum Displacement 0.216236 0.001800 NO RMS Displacement 0.063357 0.001200 NO Predicted change in Energy=-1.311670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.395045 -1.073259 0.000112 2 6 0 -5.912419 -1.073272 -0.001132 3 6 0 -5.238861 0.239668 -0.001260 4 6 0 -5.924163 1.397701 -0.000309 5 6 0 -7.383246 1.397719 0.000948 6 6 0 -8.068576 0.239700 0.001147 7 1 0 -4.149098 0.217013 -0.002190 8 1 0 -5.428245 2.365981 -0.000440 9 1 0 -7.879137 2.366011 0.001724 10 1 0 -9.158339 0.217068 0.002103 11 6 0 -5.174116 -2.196982 -0.001827 12 1 0 -5.585769 -3.195194 0.003209 13 6 0 -8.133390 -2.196982 0.000144 14 1 0 -7.721725 -3.195198 -0.002979 15 1 0 -9.216932 -2.200696 -0.002241 16 1 0 -4.090584 -2.200747 0.003112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482626 0.000000 3 C 2.524462 1.475633 0.000000 4 C 2.875611 2.471002 1.345616 0.000000 5 C 2.471006 2.875610 2.437104 1.459083 0.000000 6 C 1.475637 2.524463 2.829716 2.437103 1.345617 7 H 3.492991 2.184981 1.089999 2.131874 3.442933 8 H 3.961903 3.473167 2.134731 1.087888 2.181642 9 H 3.473172 3.961901 3.390045 2.181639 1.087887 10 H 2.184983 3.492990 3.919544 3.442934 2.131875 11 C 2.489033 1.344550 2.437510 3.672101 4.219258 12 H 2.788566 2.146921 3.452338 4.605346 4.932117 13 C 1.344584 2.489063 3.783591 4.219293 3.672137 14 H 2.146941 2.788577 4.238268 4.932135 4.605374 15 H 2.142520 3.491546 4.666951 4.877581 4.038689 16 H 3.491519 2.142499 2.697069 4.038670 4.877559 6 7 8 9 10 6 C 0.000000 7 H 3.919545 0.000000 8 H 3.390047 2.500857 0.000000 9 H 2.134733 4.304811 2.450892 0.000000 10 H 1.089998 5.009243 4.304815 2.500863 0.000000 11 C 3.783560 2.622601 4.570035 5.304532 4.658506 12 H 4.238258 3.702325 5.563407 6.015525 4.940322 13 C 2.437544 4.658537 5.304568 4.570071 2.622624 14 H 3.452368 4.940329 6.015544 5.563438 3.702356 15 H 2.697085 5.615004 5.933691 4.758627 2.418478 16 H 4.666927 2.418474 4.758609 5.933668 5.614977 11 12 13 14 15 11 C 0.000000 12 H 1.079773 0.000000 13 C 2.959275 2.736203 0.000000 14 H 2.736192 2.135965 1.079774 0.000000 15 H 4.042818 3.764890 1.083551 1.795739 0.000000 16 H 1.083550 1.795691 4.042810 3.764858 5.126352 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.622922 -0.741301 -0.000119 2 6 0 -0.622895 0.741325 0.000463 3 6 0 0.690063 1.414848 0.000598 4 6 0 1.848079 0.729514 0.000224 5 6 0 1.848056 -0.729569 -0.000382 6 6 0 0.690019 -1.414868 -0.000547 7 1 0 0.667438 2.504612 0.001037 8 1 0 2.816372 1.225405 0.000360 9 1 0 2.816335 -1.225487 -0.000710 10 1 0 0.667357 -2.504630 -0.001022 11 6 0 -1.746585 1.479659 0.000566 12 1 0 -2.744807 1.068031 -0.004520 13 6 0 -1.746665 -1.479615 -0.000085 14 1 0 -2.744870 -1.067922 0.002621 15 1 0 -1.750409 -2.563156 0.002782 16 1 0 -1.750319 2.563190 -0.004857 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2034026 2.3601057 1.3589217 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6087245072 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\lb3714_xylene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000007 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000150 0.000002 -0.000754 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873976481028E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0035 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 -0.003900070 -0.000672805 -0.000010603 2 6 0.003874317 -0.000644610 -0.000069121 3 6 0.000215611 -0.001659129 -0.000050730 4 6 -0.000964718 0.000471945 0.000002801 5 6 0.000965001 0.000471315 -0.000001822 6 6 -0.000214313 -0.001665271 0.000025228 7 1 0.000028726 0.000612034 -0.000002826 8 1 0.000496617 0.000165404 0.000004866 9 1 -0.000497044 0.000165344 -0.000002633 10 1 -0.000028789 0.000612111 -0.000000229 11 6 0.000738095 -0.000243881 0.000825271 12 1 -0.000885062 0.000637327 -0.000288721 13 6 -0.000713947 -0.000206359 -0.000427591 14 1 0.000881466 0.000640185 0.000141192 15 1 0.001927317 0.000657136 0.000175668 16 1 -0.001923208 0.000659253 -0.000320750 ------------------------------------------------------------------- Cartesian Forces: Max 0.003900070 RMS 0.001053122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002062091 RMS 0.000765979 Search for a local minimum. Step number 9 out of a maximum of 82 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 8 7 9 ITU= 0 -1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01315 0.01407 Eigenvalues --- 0.01823 0.02080 0.02125 0.02135 0.02177 Eigenvalues --- 0.02217 0.02237 0.04301 0.13478 0.15159 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16063 Eigenvalues --- 0.17146 0.19313 0.22000 0.24001 0.24453 Eigenvalues --- 0.25000 0.28517 0.33344 0.33654 0.33780 Eigenvalues --- 0.33804 0.35886 0.37231 0.38876 0.40726 Eigenvalues --- 0.42025 0.46146 0.47625 0.48656 0.56062 Eigenvalues --- 0.59628 0.71991 RFO step: Lambda=-1.95844055D-04 EMin= 2.36814675D-03 Quartic linear search produced a step of -0.00239. Iteration 1 RMS(Cart)= 0.01125697 RMS(Int)= 0.00005759 Iteration 2 RMS(Cart)= 0.00007167 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80176 0.00142 0.00000 0.00875 0.00875 2.81051 R2 2.78855 -0.00055 0.00000 -0.00477 -0.00477 2.78378 R3 2.54090 -0.00206 0.00000 -0.00153 -0.00153 2.53936 R4 2.78854 -0.00054 0.00000 -0.00475 -0.00475 2.78379 R5 2.54083 -0.00202 0.00000 -0.00123 -0.00123 2.53960 R6 2.54285 0.00087 0.00000 0.00411 0.00411 2.54696 R7 2.05980 0.00002 0.00000 -0.00002 -0.00002 2.05978 R8 2.75727 0.00016 0.00000 -0.00161 -0.00161 2.75565 R9 2.05581 0.00037 0.00000 0.00178 0.00178 2.05759 R10 2.54285 0.00087 0.00000 0.00411 0.00411 2.54695 R11 2.05581 0.00037 0.00000 0.00178 0.00178 2.05759 R12 2.05980 0.00002 0.00000 -0.00003 -0.00002 2.05977 R13 2.04048 -0.00025 0.00000 -0.00144 -0.00144 2.03904 R14 2.04761 -0.00193 -0.00001 -0.00565 -0.00566 2.04196 R15 2.04048 -0.00026 0.00000 -0.00146 -0.00146 2.03902 R16 2.04761 -0.00193 -0.00001 -0.00567 -0.00567 2.04194 A1 2.04479 0.00018 0.00000 0.00121 0.00120 2.04599 A2 2.15210 -0.00197 0.00001 -0.01066 -0.01065 2.14145 A3 2.08629 0.00179 -0.00001 0.00946 0.00945 2.09574 A4 2.04479 0.00018 0.00000 0.00118 0.00118 2.04597 A5 2.15210 -0.00197 0.00001 -0.01065 -0.01064 2.14146 A6 2.08629 0.00179 -0.00001 0.00947 0.00946 2.09575 A7 2.13323 -0.00036 0.00000 -0.00296 -0.00296 2.13028 A8 2.02402 0.00081 0.00000 0.00663 0.00663 2.03065 A9 2.12594 -0.00045 0.00000 -0.00367 -0.00368 2.12226 A10 2.10516 0.00018 0.00000 0.00177 0.00177 2.10693 A11 2.13391 -0.00047 0.00000 -0.00359 -0.00359 2.13032 A12 2.04412 0.00029 0.00000 0.00182 0.00182 2.04594 A13 2.10516 0.00018 0.00000 0.00177 0.00177 2.10693 A14 2.04411 0.00029 0.00000 0.00182 0.00182 2.04594 A15 2.13391 -0.00047 0.00000 -0.00359 -0.00359 2.13032 A16 2.13323 -0.00036 0.00000 -0.00296 -0.00296 2.13027 A17 2.02401 0.00081 0.00000 0.00664 0.00663 2.03065 A18 2.12594 -0.00045 0.00000 -0.00367 -0.00368 2.12226 A19 2.16914 -0.00100 0.00000 -0.00599 -0.00600 2.16314 A20 2.15556 -0.00017 0.00000 -0.00343 -0.00345 2.15210 A21 1.95843 0.00117 0.00000 0.00953 0.00951 1.96794 A22 2.16912 -0.00100 0.00000 -0.00607 -0.00608 2.16304 A23 2.15554 -0.00017 0.00000 -0.00352 -0.00353 2.15201 A24 1.95851 0.00116 0.00000 0.00963 0.00962 1.96813 D1 -0.00003 -0.00003 0.00000 -0.00016 -0.00016 -0.00019 D2 3.14130 0.00001 0.00000 0.00011 0.00011 3.14141 D3 3.14140 -0.00001 0.00000 0.00005 0.00004 3.14145 D4 -0.00045 0.00003 0.00000 0.00031 0.00031 -0.00014 D5 0.00003 0.00002 0.00000 0.00009 0.00009 0.00013 D6 -3.14154 0.00001 0.00000 0.00010 0.00010 -3.14144 D7 -3.14140 0.00000 0.00000 -0.00010 -0.00010 -3.14150 D8 0.00021 -0.00001 0.00000 -0.00010 -0.00010 0.00011 D9 -0.00253 0.00011 0.00002 -0.00141 -0.00138 -0.00391 D10 -3.13795 -0.00016 -0.00002 -0.00992 -0.00994 3.13529 D11 3.13890 0.00013 0.00002 -0.00120 -0.00117 3.13772 D12 0.00348 -0.00013 -0.00002 -0.00971 -0.00973 -0.00626 D13 -0.00001 0.00003 0.00000 0.00012 0.00012 0.00012 D14 -3.14158 0.00002 0.00000 0.00013 0.00014 -3.14145 D15 -3.14135 -0.00001 0.00000 -0.00013 -0.00013 -3.14148 D16 0.00026 -0.00002 0.00000 -0.00012 -0.00012 0.00014 D17 -0.00533 0.00022 0.00004 -0.00009 -0.00004 -0.00537 D18 -3.13512 -0.00028 -0.00005 -0.01208 -0.01213 3.13594 D19 3.13599 0.00026 0.00005 0.00019 0.00023 3.13622 D20 0.00620 -0.00024 -0.00004 -0.01181 -0.01185 -0.00565 D21 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00003 D22 -3.14155 -0.00001 0.00000 -0.00001 -0.00002 -3.14157 D23 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D24 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D25 -0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00009 D26 3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14150 D27 3.14156 0.00000 0.00000 -0.00006 -0.00006 3.14150 D28 -0.00005 0.00000 0.00000 -0.00004 -0.00004 -0.00010 D29 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D30 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D31 -3.14158 -0.00001 0.00000 0.00000 0.00000 -3.14158 D32 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.002062 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.049973 0.001800 NO RMS Displacement 0.011264 0.001200 NO Predicted change in Energy=-9.808669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.397375 -1.069936 -0.000562 2 6 0 -5.910120 -1.069958 0.000108 3 6 0 -5.236155 0.239949 0.000563 4 6 0 -5.924619 1.398638 0.000519 5 6 0 -7.382847 1.398649 0.000044 6 6 0 -8.071325 0.239970 -0.000469 7 1 0 -4.146297 0.223231 0.000911 8 1 0 -5.426512 2.366856 0.000831 9 1 0 -7.880942 2.366872 0.000127 10 1 0 -9.161182 0.223261 -0.000817 11 6 0 -5.184176 -2.200918 0.000302 12 1 0 -5.612096 -3.191439 0.004802 13 6 0 -8.123276 -2.200772 -0.001183 14 1 0 -7.695281 -3.191254 -0.004752 15 1 0 -9.203754 -2.212174 0.004017 16 1 0 -4.103690 -2.212445 -0.004319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487256 0.000000 3 C 2.527186 1.473120 0.000000 4 C 2.874521 2.468639 1.347792 0.000000 5 C 2.468627 2.874534 2.439441 1.458229 0.000000 6 C 1.473113 2.527196 2.835170 2.439439 1.347790 7 H 3.498827 2.187101 1.089987 2.131669 3.443380 8 H 3.961798 3.470672 2.135408 1.088832 2.182813 9 H 3.470661 3.961810 3.393921 2.182814 1.088832 10 H 2.187092 3.498832 3.925063 3.443379 2.131669 11 C 2.485432 1.343900 2.441421 3.674924 4.217943 12 H 2.772729 2.142317 3.451923 4.600707 4.919806 13 C 1.343772 2.485318 3.780554 4.217802 3.674788 14 H 2.142138 2.772493 4.221431 4.919592 4.600526 15 H 2.137226 3.486072 4.664200 4.877572 4.043978 16 H 3.486216 2.137401 2.701247 4.044221 4.877795 6 7 8 9 10 6 C 0.000000 7 H 3.925064 0.000000 8 H 3.393918 2.496814 0.000000 9 H 2.135406 4.306132 2.454430 0.000000 10 H 1.089985 5.014886 4.306131 2.496815 0.000000 11 C 3.780683 2.636986 4.574198 5.304456 4.657599 12 H 4.221659 3.715987 5.561394 6.003541 4.925061 13 C 2.441295 4.657484 5.304316 4.574068 2.636889 14 H 3.451771 4.924837 6.003326 5.561228 3.715884 15 H 2.701004 5.613295 5.935914 4.766289 2.435812 16 H 4.664384 2.436054 4.766537 5.936142 5.613457 11 12 13 14 15 11 C 0.000000 12 H 1.079012 0.000000 13 C 2.939101 2.699534 0.000000 14 H 2.699340 2.083207 1.079003 0.000000 15 H 4.019596 3.722764 1.080550 1.798379 0.000000 16 H 1.080557 1.798277 4.019604 3.722578 5.100070 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.619630 -0.743697 0.000237 2 6 0 -0.619787 0.743558 -0.000103 3 6 0 0.690059 1.417642 -0.000193 4 6 0 1.848811 0.729284 -0.000111 5 6 0 1.848954 -0.728945 0.000039 6 6 0 0.690337 -1.417528 0.000210 7 1 0 0.673242 2.507499 -0.000302 8 1 0 2.816983 1.227478 -0.000154 9 1 0 2.817222 -1.226951 0.000005 10 1 0 0.673728 -2.507387 0.000312 11 6 0 -1.750813 1.469399 -0.000322 12 1 0 -2.741295 1.041390 -0.005080 13 6 0 -1.750400 -1.469702 0.000511 14 1 0 -2.740921 -1.041797 0.004011 15 1 0 -1.761702 -2.550179 -0.004932 16 1 0 -1.762439 2.549882 0.004537 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2170939 2.3558946 1.3599773 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6519563971 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\lb3714_xylene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873019224992E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0035 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 -0.000095040 -0.000572403 0.000089008 2 6 0.000195059 -0.000695084 -0.000111040 3 6 -0.000894007 0.001164132 -0.000111707 4 6 0.000577904 -0.000924497 0.000006180 5 6 -0.000577888 -0.000922309 -0.000006561 6 6 0.000894749 0.001182646 0.000093361 7 1 -0.000095760 0.000154935 0.000002648 8 1 0.000102112 -0.000180218 0.000011057 9 1 -0.000101980 -0.000179711 -0.000009385 10 1 0.000094636 0.000156014 -0.000003002 11 6 0.000808531 0.000567948 -0.000012333 12 1 -0.000435785 -0.000167542 -0.000109586 13 6 -0.000885237 0.000445191 0.000160456 14 1 0.000423275 -0.000185938 0.000045910 15 1 0.000400186 0.000068949 -0.000180680 16 1 -0.000410755 0.000087888 0.000135675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182646 RMS 0.000469949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001370848 RMS 0.000288418 Search for a local minimum. Step number 10 out of a maximum of 82 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 8 7 9 10 DE= -9.57D-05 DEPred=-9.81D-05 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 7.1352D-01 1.1930D-01 Trust test= 9.76D-01 RLast= 3.98D-02 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00237 0.00247 0.01319 0.01412 Eigenvalues --- 0.01821 0.02081 0.02126 0.02135 0.02178 Eigenvalues --- 0.02218 0.02236 0.04257 0.12126 0.15399 Eigenvalues --- 0.16000 0.16000 0.16000 0.16019 0.16070 Eigenvalues --- 0.16855 0.20355 0.22000 0.23265 0.24452 Eigenvalues --- 0.25000 0.28532 0.33413 0.33654 0.33790 Eigenvalues --- 0.33804 0.35670 0.37231 0.39329 0.40392 Eigenvalues --- 0.42040 0.46286 0.47628 0.51854 0.55495 Eigenvalues --- 0.59628 0.71977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.08250581D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97624 0.02376 Iteration 1 RMS(Cart)= 0.01544675 RMS(Int)= 0.00030431 Iteration 2 RMS(Cart)= 0.00030262 RMS(Int)= 0.00002547 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81051 -0.00001 -0.00021 0.00191 0.00170 2.81220 R2 2.78378 0.00013 0.00011 -0.00100 -0.00088 2.78290 R3 2.53936 -0.00024 0.00004 -0.00060 -0.00056 2.53880 R4 2.78379 0.00011 0.00011 -0.00103 -0.00092 2.78288 R5 2.53960 -0.00043 0.00003 -0.00114 -0.00111 2.53849 R6 2.54696 -0.00137 -0.00010 -0.00181 -0.00191 2.54505 R7 2.05978 -0.00010 0.00000 -0.00032 -0.00032 2.05946 R8 2.75565 -0.00014 0.00004 -0.00071 -0.00067 2.75498 R9 2.05759 -0.00011 -0.00004 0.00006 0.00002 2.05761 R10 2.54695 -0.00137 -0.00010 -0.00181 -0.00191 2.54505 R11 2.05759 -0.00011 -0.00004 0.00006 0.00002 2.05761 R12 2.05977 -0.00010 0.00000 -0.00032 -0.00032 2.05946 R13 2.03904 0.00033 0.00003 0.00067 0.00070 2.03974 R14 2.04196 -0.00041 0.00013 -0.00129 -0.00116 2.04080 R15 2.03902 0.00034 0.00003 0.00069 0.00073 2.03975 R16 2.04194 -0.00040 0.00013 -0.00128 -0.00115 2.04080 A1 2.04599 -0.00032 -0.00003 -0.00052 -0.00055 2.04544 A2 2.14145 0.00020 0.00025 -0.00251 -0.00226 2.13920 A3 2.09574 0.00012 -0.00022 0.00303 0.00281 2.09854 A4 2.04597 -0.00030 -0.00003 -0.00047 -0.00050 2.04547 A5 2.14146 0.00019 0.00025 -0.00252 -0.00227 2.13919 A6 2.09575 0.00011 -0.00022 0.00299 0.00277 2.09852 A7 2.13028 0.00028 0.00007 0.00024 0.00031 2.13059 A8 2.03065 0.00002 -0.00016 0.00150 0.00134 2.03199 A9 2.12226 -0.00030 0.00009 -0.00174 -0.00165 2.12061 A10 2.10693 0.00003 -0.00004 0.00025 0.00020 2.10713 A11 2.13032 -0.00019 0.00009 -0.00136 -0.00128 2.12904 A12 2.04594 0.00017 -0.00004 0.00112 0.00107 2.04701 A13 2.10693 0.00003 -0.00004 0.00025 0.00021 2.10713 A14 2.04594 0.00017 -0.00004 0.00112 0.00107 2.04701 A15 2.13032 -0.00019 0.00009 -0.00136 -0.00128 2.12904 A16 2.13027 0.00029 0.00007 0.00025 0.00032 2.13060 A17 2.03065 0.00002 -0.00016 0.00150 0.00134 2.03199 A18 2.12226 -0.00030 0.00009 -0.00175 -0.00166 2.12060 A19 2.16314 -0.00040 0.00014 -0.00353 -0.00343 2.15971 A20 2.15210 0.00011 0.00008 0.00004 0.00008 2.15219 A21 1.96794 0.00028 -0.00023 0.00348 0.00321 1.97115 A22 2.16304 -0.00038 0.00014 -0.00346 -0.00343 2.15961 A23 2.15201 0.00013 0.00008 0.00012 0.00009 2.15210 A24 1.96813 0.00026 -0.00023 0.00340 0.00305 1.97118 D1 -0.00019 0.00000 0.00000 -0.00007 -0.00006 -0.00025 D2 3.14141 -0.00001 0.00000 -0.00018 -0.00018 3.14123 D3 3.14145 -0.00001 0.00000 -0.00073 -0.00073 3.14071 D4 -0.00014 -0.00002 -0.00001 -0.00084 -0.00085 -0.00099 D5 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00012 D6 -3.14144 -0.00001 0.00000 -0.00029 -0.00029 3.14146 D7 -3.14150 0.00001 0.00000 0.00064 0.00064 -3.14086 D8 0.00011 0.00001 0.00000 0.00036 0.00037 0.00048 D9 -0.00391 0.00005 0.00003 0.02190 0.02193 0.01802 D10 3.13529 0.00016 0.00024 0.05224 0.05248 -3.09541 D11 3.13772 0.00003 0.00003 0.02121 0.02124 -3.12422 D12 -0.00626 0.00015 0.00023 0.05156 0.05179 0.04553 D13 0.00012 0.00000 0.00000 0.00024 0.00024 0.00035 D14 -3.14145 0.00000 0.00000 -0.00010 -0.00011 -3.14156 D15 -3.14148 0.00001 0.00000 0.00035 0.00035 -3.14113 D16 0.00014 0.00000 0.00000 0.00000 0.00001 0.00015 D17 -0.00537 0.00010 0.00000 0.04945 0.04945 0.04408 D18 3.13594 0.00012 0.00029 0.03057 0.03086 -3.11639 D19 3.13622 0.00009 -0.00001 0.04934 0.04933 -3.09763 D20 -0.00565 0.00011 0.00028 0.03046 0.03074 0.02509 D21 0.00003 -0.00001 0.00000 -0.00033 -0.00033 -0.00030 D22 -3.14157 -0.00001 0.00000 -0.00034 -0.00034 3.14128 D23 3.14159 0.00000 0.00000 0.00003 0.00004 -3.14156 D24 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 D25 -0.00009 0.00001 0.00000 0.00024 0.00024 0.00015 D26 3.14150 0.00001 0.00000 0.00034 0.00034 -3.14135 D27 3.14150 0.00001 0.00000 0.00025 0.00025 -3.14144 D28 -0.00010 0.00001 0.00000 0.00035 0.00035 0.00025 D29 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D30 3.14158 0.00000 0.00000 0.00022 0.00022 -3.14138 D31 -3.14158 0.00000 0.00000 -0.00017 -0.00017 3.14144 D32 -0.00001 0.00000 0.00000 0.00012 0.00012 0.00011 Item Value Threshold Converged? Maximum Force 0.001371 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.074192 0.001800 NO RMS Displacement 0.015460 0.001200 NO Predicted change in Energy=-2.392016D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.397891 -1.069273 0.005726 2 6 0 -5.909742 -1.069343 0.001620 3 6 0 -5.236621 0.240445 -0.002727 4 6 0 -5.924748 1.398157 -0.002624 5 6 0 -7.382617 1.398240 0.001477 6 6 0 -8.070869 0.240607 0.005419 7 1 0 -4.146907 0.225697 -0.005740 8 1 0 -5.425555 2.365821 -0.005553 9 1 0 -7.881708 2.365961 0.001112 10 1 0 -9.160585 0.225993 0.008316 11 6 0 -5.186717 -2.201472 0.001906 12 1 0 -5.619835 -3.189479 -0.034458 13 6 0 -8.121108 -2.201469 0.008877 14 1 0 -7.687433 -3.189775 0.024866 15 1 0 -9.200262 -2.215910 -0.029795 16 1 0 -4.107048 -2.215668 0.021700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488154 0.000000 3 C 2.527157 1.472635 0.000000 4 C 2.873749 2.467549 1.346780 0.000000 5 C 2.467564 2.873730 2.438403 1.457875 0.000000 6 C 1.472646 2.527143 2.834260 2.438406 1.346781 7 H 3.499425 2.187411 1.089818 2.129646 3.441618 8 H 3.961075 3.469127 2.133760 1.088842 2.183199 9 H 3.469141 3.961056 3.393276 2.183198 1.088842 10 H 2.187422 3.499417 3.924007 3.441617 2.129643 11 C 2.484186 1.343311 2.442431 3.674512 4.216623 12 H 2.767376 2.140169 3.451410 4.597867 4.914861 13 C 1.343473 2.484332 3.779332 4.216804 3.674687 14 H 2.140263 2.767121 4.215881 4.914970 4.598189 15 H 2.136488 3.484699 4.663139 4.877624 4.045601 16 H 3.484841 2.136392 2.703520 4.045288 4.877509 6 7 8 9 10 6 C 0.000000 7 H 3.924007 0.000000 8 H 3.393279 2.493005 0.000000 9 H 2.133760 4.304593 2.456162 0.000000 10 H 1.089818 5.013698 4.304591 2.492999 0.000000 11 C 3.779166 2.640532 4.573540 5.303247 4.656636 12 H 4.215999 3.719377 5.558771 5.998354 4.919775 13 C 2.442595 4.656783 5.303429 4.573707 2.640660 14 H 3.451799 4.919523 5.998472 5.559183 3.719936 15 H 2.703931 5.612346 5.936435 4.767923 2.442523 16 H 4.663199 2.441844 4.767520 5.936313 5.612497 11 12 13 14 15 11 C 0.000000 12 H 1.079384 0.000000 13 C 2.934400 2.689686 0.000000 14 H 2.689024 2.068449 1.079388 0.000000 15 H 4.013697 3.710434 1.079943 1.800015 0.000000 16 H 1.079943 1.799995 4.014105 3.710532 5.093474 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.619135 -0.744062 -0.002299 2 6 0 -0.619054 0.744091 -0.000427 3 6 0 0.690803 1.417087 0.001744 4 6 0 1.848446 0.728845 0.001643 5 6 0 1.848382 -0.729029 -0.000271 6 6 0 0.690678 -1.417170 -0.002149 7 1 0 0.676165 2.506806 0.003135 8 1 0 2.816162 1.227945 0.002961 9 1 0 2.816054 -1.228216 -0.000019 10 1 0 0.675954 -2.506888 -0.003397 11 6 0 -1.751113 1.467228 -0.000789 12 1 0 -2.739129 1.034264 0.037105 13 6 0 -1.751405 -1.467171 -0.003357 14 1 0 -2.739682 -1.033421 -0.019116 15 1 0 -1.765918 -2.546264 0.036948 16 1 0 -1.765220 2.546867 -0.022190 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2222798 2.3556900 1.3608630 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6925439642 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\lb3714_xylene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.874054540237E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0035 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 0.000646893 -0.000374038 -0.000346308 2 6 -0.000785364 -0.000239788 0.000992323 3 6 -0.000075920 0.000275100 0.000786066 4 6 0.000264254 0.000235317 -0.000040760 5 6 -0.000264234 0.000233958 0.000034371 6 6 0.000078575 0.000247708 -0.000529275 7 1 0.000082011 -0.000062395 -0.000008779 8 1 -0.000002547 -0.000032700 -0.000077281 9 1 0.000002402 -0.000032812 0.000055245 10 1 -0.000081964 -0.000064971 0.000029155 11 6 0.000977926 0.000144214 -0.001391962 12 1 -0.000140095 -0.000271588 0.001227387 13 6 -0.000775264 0.000267627 -0.001917957 14 1 0.000105948 -0.000237338 0.000051870 15 1 0.000107415 -0.000035046 0.001458966 16 1 -0.000140036 -0.000053248 -0.000323061 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917957 RMS 0.000556679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001298194 RMS 0.000335290 Search for a local minimum. Step number 11 out of a maximum of 82 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 8 7 9 10 11 DE= 1.04D-04 DEPred=-2.39D-05 R=-4.33D+00 Trust test=-4.33D+00 RLast= 1.15D-01 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00216 0.00237 0.01295 0.01400 0.01786 Eigenvalues --- 0.01863 0.02081 0.02126 0.02139 0.02179 Eigenvalues --- 0.02222 0.02236 0.03199 0.07391 0.13183 Eigenvalues --- 0.16000 0.16000 0.16000 0.16031 0.16058 Eigenvalues --- 0.16522 0.17646 0.22000 0.22961 0.24451 Eigenvalues --- 0.25000 0.28546 0.33446 0.33654 0.33791 Eigenvalues --- 0.33804 0.35209 0.37231 0.38348 0.39390 Eigenvalues --- 0.42040 0.46419 0.47627 0.51486 0.54530 Eigenvalues --- 0.59628 0.70240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-4.02021954D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.15830 0.86097 -0.01927 Iteration 1 RMS(Cart)= 0.01135939 RMS(Int)= 0.00026015 Iteration 2 RMS(Cart)= 0.00023558 RMS(Int)= 0.00007104 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81220 0.00005 -0.00126 0.00075 -0.00051 2.81169 R2 2.78290 0.00040 0.00065 0.00000 0.00065 2.78355 R3 2.53880 0.00031 0.00045 -0.00042 0.00003 2.53882 R4 2.78288 0.00043 0.00068 -0.00003 0.00065 2.78353 R5 2.53849 0.00053 0.00091 -0.00089 0.00003 2.53852 R6 2.54505 0.00011 0.00169 -0.00228 -0.00059 2.54445 R7 2.05946 0.00008 0.00027 -0.00021 0.00006 2.05952 R8 2.75498 0.00013 0.00053 -0.00058 -0.00005 2.75493 R9 2.05761 -0.00003 0.00002 -0.00015 -0.00014 2.05748 R10 2.54505 0.00011 0.00168 -0.00228 -0.00059 2.54446 R11 2.05761 -0.00003 0.00002 -0.00015 -0.00014 2.05748 R12 2.05946 0.00008 0.00027 -0.00020 0.00006 2.05952 R13 2.03974 0.00026 -0.00062 0.00076 0.00014 2.03988 R14 2.04080 -0.00015 0.00087 -0.00112 -0.00026 2.04054 R15 2.03975 0.00026 -0.00064 0.00078 0.00014 2.03989 R16 2.04080 -0.00016 0.00086 -0.00111 -0.00026 2.04054 A1 2.04544 -0.00015 0.00049 -0.00095 -0.00046 2.04498 A2 2.13920 0.00063 0.00169 0.00019 0.00189 2.14108 A3 2.09854 -0.00048 -0.00218 0.00075 -0.00143 2.09712 A4 2.04547 -0.00016 0.00044 -0.00090 -0.00046 2.04501 A5 2.13919 0.00063 0.00171 0.00018 0.00189 2.14107 A6 2.09852 -0.00047 -0.00215 0.00073 -0.00142 2.09710 A7 2.13059 0.00029 -0.00032 0.00114 0.00082 2.13141 A8 2.03199 -0.00021 -0.00100 0.00054 -0.00046 2.03153 A9 2.12061 -0.00008 0.00132 -0.00168 -0.00036 2.12025 A10 2.10713 -0.00013 -0.00014 -0.00022 -0.00035 2.10678 A11 2.12904 0.00005 0.00101 -0.00102 -0.00001 2.12904 A12 2.04701 0.00008 -0.00087 0.00123 0.00036 2.04737 A13 2.10713 -0.00013 -0.00014 -0.00021 -0.00035 2.10678 A14 2.04701 0.00008 -0.00087 0.00123 0.00036 2.04737 A15 2.12904 0.00005 0.00101 -0.00101 -0.00001 2.12903 A16 2.13060 0.00029 -0.00033 0.00115 0.00082 2.13141 A17 2.03199 -0.00021 -0.00100 0.00054 -0.00046 2.03153 A18 2.12060 -0.00008 0.00133 -0.00169 -0.00036 2.12024 A19 2.15971 -0.00002 0.00277 -0.00241 0.00027 2.15998 A20 2.15219 0.00008 -0.00014 0.00051 0.00028 2.15247 A21 1.97115 -0.00004 -0.00252 0.00214 -0.00048 1.97068 A22 2.15961 -0.00004 0.00277 -0.00222 0.00021 2.15982 A23 2.15210 0.00011 -0.00014 0.00074 0.00026 2.15236 A24 1.97118 -0.00004 -0.00238 0.00219 -0.00053 1.97065 D1 -0.00025 0.00000 0.00005 -0.00017 -0.00012 -0.00037 D2 3.14123 -0.00001 0.00015 -0.00030 -0.00014 3.14108 D3 3.14071 0.00012 0.00062 0.00015 0.00077 3.14148 D4 -0.00099 0.00011 0.00072 0.00002 0.00074 -0.00025 D5 0.00012 0.00002 0.00001 0.00023 0.00024 0.00036 D6 3.14146 0.00005 0.00025 0.00013 0.00038 -3.14135 D7 -3.14086 -0.00009 -0.00054 -0.00008 -0.00062 -3.14149 D8 0.00048 -0.00006 -0.00031 -0.00018 -0.00049 -0.00001 D9 0.01802 -0.00002 -0.01849 0.02376 0.00526 0.02329 D10 -3.09541 -0.00130 -0.04436 -0.00926 -0.05362 3.13416 D11 -3.12422 0.00010 -0.01790 0.02408 0.00618 -3.11804 D12 0.04553 -0.00118 -0.04378 -0.00893 -0.05270 -0.00717 D13 0.00035 -0.00004 -0.00020 0.00005 -0.00015 0.00021 D14 -3.14156 0.00001 0.00009 -0.00003 0.00006 -3.14150 D15 -3.14113 -0.00003 -0.00030 0.00018 -0.00012 -3.14125 D16 0.00015 0.00002 -0.00001 0.00009 0.00009 0.00023 D17 0.04408 -0.00104 -0.04162 -0.00042 -0.04204 0.00204 D18 -3.11639 -0.00027 -0.02621 0.01579 -0.01041 -3.12680 D19 -3.09763 -0.00105 -0.04152 -0.00055 -0.04207 -3.13970 D20 0.02509 -0.00028 -0.02610 0.01566 -0.01044 0.01465 D21 -0.00030 0.00006 0.00028 0.00003 0.00030 0.00000 D22 3.14128 0.00005 0.00028 -0.00005 0.00024 3.14152 D23 -3.14156 0.00001 -0.00003 0.00011 0.00008 -3.14148 D24 0.00002 0.00000 -0.00002 0.00004 0.00002 0.00004 D25 0.00015 -0.00004 -0.00021 0.00003 -0.00018 -0.00003 D26 -3.14135 -0.00006 -0.00029 0.00000 -0.00029 3.14155 D27 -3.14144 -0.00003 -0.00021 0.00009 -0.00012 -3.14155 D28 0.00025 -0.00005 -0.00029 0.00007 -0.00023 0.00002 D29 -0.00006 0.00000 0.00006 -0.00016 -0.00010 -0.00016 D30 -3.14138 -0.00004 -0.00019 -0.00006 -0.00024 3.14156 D31 3.14144 0.00002 0.00014 -0.00013 0.00001 3.14145 D32 0.00011 -0.00002 -0.00010 -0.00003 -0.00013 -0.00002 Item Value Threshold Converged? Maximum Force 0.001298 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.057943 0.001800 NO RMS Displacement 0.011347 0.001200 NO Predicted change in Energy=-1.161225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.397654 -1.070197 -0.003576 2 6 0 -5.909770 -1.070190 -0.003330 3 6 0 -5.237155 0.240249 -0.001109 4 6 0 -5.924770 1.397899 0.000877 5 6 0 -7.382618 1.397906 0.000903 6 6 0 -8.070249 0.240264 -0.001095 7 1 0 -4.147404 0.225561 -0.001047 8 1 0 -5.425304 2.365345 0.002584 9 1 0 -7.882073 2.365358 0.002606 10 1 0 -9.160000 0.225597 -0.001069 11 6 0 -5.184549 -2.200931 -0.004872 12 1 0 -5.616143 -3.190346 -0.008226 13 6 0 -8.122963 -2.201074 -0.005644 14 1 0 -7.691415 -3.190333 0.013622 15 1 0 -9.202682 -2.213277 0.000867 16 1 0 -4.104896 -2.213299 0.008631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487884 0.000000 3 C 2.526862 1.472979 0.000000 4 C 2.874179 2.468138 1.346466 0.000000 5 C 2.468153 2.874161 2.437865 1.457848 0.000000 6 C 1.472989 2.526848 2.833094 2.437868 1.346468 7 H 3.499018 2.187444 1.089850 2.129181 3.441077 8 H 3.961458 3.469530 2.133412 1.088770 2.183350 9 H 3.469545 3.961440 3.392888 2.183349 1.088770 10 H 2.187453 3.499009 3.922873 3.441076 2.129178 11 C 2.485236 1.343325 2.441750 3.674172 4.217010 12 H 2.769266 2.140397 3.451473 4.598622 4.916561 13 C 1.343488 2.485383 3.779943 4.217191 3.674345 14 H 2.140460 2.769396 4.218116 4.916611 4.598636 15 H 2.136534 3.485676 4.663175 4.877017 4.043919 16 H 3.485554 2.136448 2.702222 4.043854 4.876918 6 7 8 9 10 6 C 0.000000 7 H 3.922872 0.000000 8 H 3.392891 2.492331 0.000000 9 H 2.133413 4.304242 2.456768 0.000000 10 H 1.089850 5.012596 4.304240 2.492326 0.000000 11 C 3.779776 2.638854 4.572624 5.303554 4.657496 12 H 4.218029 3.718288 5.558977 6.000033 4.922158 13 C 2.441911 4.657644 5.303735 4.572789 2.638977 14 H 3.451482 4.922252 6.000078 5.558972 3.718270 15 H 2.702272 5.612822 5.935686 4.765282 2.439249 16 H 4.663056 2.439250 4.765238 5.935588 5.612699 11 12 13 14 15 11 C 0.000000 12 H 1.079457 0.000000 13 C 2.938414 2.694960 0.000000 14 H 2.695114 2.075387 1.079461 0.000000 15 H 4.018156 3.717257 1.079808 1.799646 0.000000 16 H 1.079808 1.799659 4.018110 3.717222 5.097791 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.619881 -0.743875 0.001315 2 6 0 -0.619729 0.744010 0.001146 3 6 0 0.690777 1.416497 0.000294 4 6 0 1.848361 0.728769 -0.000549 5 6 0 1.848227 -0.729078 -0.000649 6 6 0 0.690516 -1.416596 0.000134 7 1 0 0.676195 2.506250 0.000273 8 1 0 2.815857 1.228141 -0.001245 9 1 0 2.815632 -1.228627 -0.001393 10 1 0 0.675744 -2.506347 0.000038 11 6 0 -1.750401 1.469341 0.001574 12 1 0 -2.739860 1.037842 0.003898 13 6 0 -1.750830 -1.469073 0.002195 14 1 0 -2.740027 -1.037429 -0.018056 15 1 0 -1.763132 -2.548791 -0.004384 16 1 0 -1.762650 2.548995 -0.011886 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2196316 2.3564300 1.3606129 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6862073940 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\lb3714_xylene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873215368403E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0035 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 0.000411519 -0.000240517 -0.000545924 2 6 -0.000522376 -0.000102008 -0.000114911 3 6 0.000137724 -0.000103337 0.000131774 4 6 0.000105837 0.000461656 -0.000007526 5 6 -0.000105134 0.000459093 0.000016243 6 6 -0.000137631 -0.000125021 -0.000298764 7 1 0.000100300 -0.000074888 -0.000015642 8 1 -0.000008357 0.000018143 -0.000015650 9 1 0.000008110 0.000017934 0.000028339 10 1 -0.000099670 -0.000075827 -0.000008491 11 6 0.000612946 0.000006419 0.000890303 12 1 -0.000137193 -0.000183209 -0.000162589 13 6 -0.000516836 0.000197636 0.002170424 14 1 0.000141564 -0.000189851 -0.000960054 15 1 0.000086299 -0.000034919 -0.000595878 16 1 -0.000077104 -0.000031303 -0.000511655 ------------------------------------------------------------------- Cartesian Forces: Max 0.002170424 RMS 0.000441279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855776 RMS 0.000224327 Search for a local minimum. Step number 12 out of a maximum of 82 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 8 7 9 10 11 12 DE= -8.39D-05 DEPred=-1.16D-04 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 9.74D-02 DXNew= 3.5676D-01 2.9228D-01 Trust test= 7.23D-01 RLast= 9.74D-02 DXMaxT set to 2.92D-01 ITU= 1 -1 1 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.01121 0.01334 0.01396 0.01821 Eigenvalues --- 0.02080 0.02126 0.02133 0.02178 0.02218 Eigenvalues --- 0.02236 0.03185 0.04185 0.05591 0.11492 Eigenvalues --- 0.16000 0.16000 0.16001 0.16024 0.16066 Eigenvalues --- 0.16243 0.17901 0.22000 0.22346 0.24451 Eigenvalues --- 0.25000 0.28579 0.31955 0.33654 0.33778 Eigenvalues --- 0.33804 0.34121 0.36953 0.37231 0.40123 Eigenvalues --- 0.42037 0.46447 0.47626 0.49662 0.55039 Eigenvalues --- 0.59628 0.70383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.36478263D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.22091 0.12815 0.72447 -0.07353 Iteration 1 RMS(Cart)= 0.00546215 RMS(Int)= 0.00006104 Iteration 2 RMS(Cart)= 0.00005762 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81169 -0.00002 -0.00007 0.00072 0.00066 2.81235 R2 2.78355 0.00029 -0.00028 0.00013 -0.00015 2.78340 R3 2.53882 0.00018 0.00023 -0.00031 -0.00008 2.53875 R4 2.78353 0.00032 -0.00026 0.00011 -0.00015 2.78337 R5 2.53852 0.00039 0.00061 -0.00075 -0.00014 2.53838 R6 2.54445 0.00048 0.00201 -0.00260 -0.00059 2.54386 R7 2.05952 0.00010 0.00016 -0.00017 -0.00001 2.05951 R8 2.75493 0.00023 0.00036 -0.00074 -0.00038 2.75455 R9 2.05748 0.00001 0.00022 -0.00020 0.00003 2.05751 R10 2.54446 0.00048 0.00200 -0.00260 -0.00059 2.54386 R11 2.05748 0.00001 0.00022 -0.00020 0.00003 2.05751 R12 2.05952 0.00010 0.00016 -0.00017 -0.00001 2.05951 R13 2.03988 0.00022 -0.00067 0.00089 0.00022 2.04009 R14 2.04054 -0.00008 0.00054 -0.00161 -0.00108 2.03946 R15 2.03989 0.00021 -0.00069 0.00091 0.00022 2.04011 R16 2.04054 -0.00009 0.00053 -0.00161 -0.00108 2.03946 A1 2.04498 -0.00001 0.00081 -0.00121 -0.00041 2.04458 A2 2.14108 0.00020 -0.00078 0.00089 0.00010 2.14119 A3 2.09712 -0.00020 -0.00002 0.00032 0.00030 2.09742 A4 2.04501 -0.00002 0.00077 -0.00117 -0.00040 2.04461 A5 2.14107 0.00021 -0.00077 0.00088 0.00010 2.14118 A6 2.09710 -0.00018 0.00000 0.00030 0.00030 2.09740 A7 2.13141 0.00014 -0.00106 0.00157 0.00051 2.13192 A8 2.03153 -0.00014 -0.00003 0.00051 0.00048 2.03201 A9 2.12025 0.00001 0.00108 -0.00208 -0.00099 2.11926 A10 2.10678 -0.00012 0.00027 -0.00038 -0.00011 2.10667 A11 2.12904 0.00008 0.00057 -0.00121 -0.00063 2.12840 A12 2.04737 0.00005 -0.00085 0.00159 0.00074 2.04811 A13 2.10678 -0.00012 0.00027 -0.00038 -0.00011 2.10667 A14 2.04737 0.00005 -0.00084 0.00159 0.00074 2.04811 A15 2.12903 0.00008 0.00057 -0.00120 -0.00063 2.12840 A16 2.13141 0.00014 -0.00106 0.00158 0.00052 2.13193 A17 2.03153 -0.00015 -0.00003 0.00051 0.00048 2.03201 A18 2.12024 0.00001 0.00109 -0.00209 -0.00100 2.11925 A19 2.15998 -0.00009 0.00158 -0.00277 -0.00119 2.15880 A20 2.15247 0.00009 -0.00052 0.00051 -0.00001 2.15245 A21 1.97068 0.00001 -0.00102 0.00228 0.00126 1.97193 A22 2.15982 -0.00007 0.00162 -0.00270 -0.00109 2.15873 A23 2.15236 0.00009 -0.00052 0.00063 0.00010 2.15246 A24 1.97065 0.00001 -0.00086 0.00222 0.00134 1.97199 D1 -0.00037 0.00003 0.00012 -0.00001 0.00011 -0.00025 D2 3.14108 0.00007 0.00024 0.00011 0.00035 3.14144 D3 3.14148 -0.00004 -0.00012 0.00001 -0.00010 3.14138 D4 -0.00025 -0.00001 0.00000 0.00013 0.00013 -0.00012 D5 0.00036 -0.00005 -0.00017 -0.00002 -0.00019 0.00017 D6 -3.14135 -0.00003 -0.00010 0.00002 -0.00008 -3.14143 D7 -3.14149 0.00002 0.00006 -0.00004 0.00002 -3.14146 D8 -0.00001 0.00004 0.00013 0.00000 0.00013 0.00012 D9 0.02329 -0.00078 -0.01848 -0.00793 -0.02641 -0.00312 D10 3.13416 0.00055 0.00688 -0.00087 0.00601 3.14016 D11 -3.11804 -0.00086 -0.01873 -0.00791 -0.02663 3.13851 D12 -0.00717 0.00047 0.00664 -0.00085 0.00578 -0.00139 D13 0.00021 0.00000 -0.00003 0.00002 -0.00001 0.00019 D14 -3.14150 0.00001 0.00003 0.00006 0.00009 -3.14141 D15 -3.14125 -0.00004 -0.00014 -0.00010 -0.00024 -3.14149 D16 0.00023 -0.00002 -0.00008 -0.00006 -0.00014 0.00009 D17 0.00204 0.00012 0.00056 -0.00373 -0.00317 -0.00113 D18 -3.12680 -0.00045 -0.01286 -0.00538 -0.01824 3.13814 D19 -3.13970 0.00016 0.00068 -0.00361 -0.00293 3.14056 D20 0.01465 -0.00042 -0.01275 -0.00525 -0.01800 -0.00335 D21 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 D22 3.14152 0.00000 0.00003 0.00002 0.00005 3.14157 D23 -3.14148 -0.00003 -0.00009 -0.00004 -0.00013 3.14157 D24 0.00004 -0.00001 -0.00004 -0.00002 -0.00005 -0.00001 D25 -0.00003 -0.00001 -0.00002 -0.00002 -0.00005 -0.00008 D26 3.14155 0.00000 0.00000 -0.00003 -0.00003 3.14152 D27 -3.14155 -0.00002 -0.00008 -0.00005 -0.00012 3.14151 D28 0.00002 -0.00001 -0.00005 -0.00005 -0.00010 -0.00008 D29 -0.00016 0.00004 0.00012 0.00003 0.00016 0.00000 D30 3.14156 0.00002 0.00005 0.00000 0.00004 -3.14158 D31 3.14145 0.00003 0.00010 0.00004 0.00014 3.14159 D32 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.031082 0.001800 NO RMS Displacement 0.005464 0.001200 NO Predicted change in Energy=-3.242342D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.397842 -1.070416 0.000130 2 6 0 -5.909611 -1.070422 0.000409 3 6 0 -5.237545 0.240211 0.000310 4 6 0 -5.924857 1.397676 0.000203 5 6 0 -7.382504 1.397700 0.000147 6 6 0 -8.069857 0.240256 0.000112 7 1 0 -4.147787 0.226473 0.000336 8 1 0 -5.424655 2.364760 0.000148 9 1 0 -7.882673 2.364801 0.000129 10 1 0 -9.159616 0.226566 0.000063 11 6 0 -5.184324 -2.201036 0.000630 12 1 0 -5.617047 -3.190088 0.001640 13 6 0 -8.123256 -2.201180 -0.000058 14 1 0 -7.690491 -3.190217 -0.002826 15 1 0 -9.202425 -2.213338 0.001029 16 1 0 -4.105158 -2.213215 -0.002280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488231 0.000000 3 C 2.526781 1.472898 0.000000 4 C 2.874223 2.468145 1.346152 0.000000 5 C 2.468163 2.874202 2.437340 1.457646 0.000000 6 C 1.472911 2.526765 2.832312 2.437343 1.346154 7 H 3.499254 2.187683 1.089844 2.128308 3.440227 8 H 3.961552 3.469244 2.132773 1.088785 2.183661 9 H 3.469261 3.961531 3.392725 2.183660 1.088785 10 H 2.187695 3.499244 3.922094 3.440227 2.128305 11 C 2.485551 1.343253 2.441827 3.674114 4.216977 12 H 2.768437 2.139762 3.451228 4.598079 4.915754 13 C 1.343448 2.485727 3.779909 4.217193 3.674323 14 H 2.139909 2.768587 4.217201 4.915916 4.598244 15 H 2.136069 3.485525 4.662636 4.876666 4.043725 16 H 3.485364 2.135892 2.702148 4.043494 4.876444 6 7 8 9 10 6 C 0.000000 7 H 3.922094 0.000000 8 H 3.392728 2.490515 0.000000 9 H 2.132775 4.303698 2.458017 0.000000 10 H 1.089845 5.011828 4.303696 2.490509 0.000000 11 C 3.779710 2.639547 4.572117 5.303579 4.657918 12 H 4.217054 3.719088 5.558179 5.999154 4.921719 13 C 2.442020 4.658095 5.303796 4.572314 2.639695 14 H 3.451387 4.921842 5.999316 5.558342 3.719239 15 H 2.702376 5.612668 5.935531 4.764568 2.440280 16 H 4.662442 2.440062 4.764340 5.935306 5.612493 11 12 13 14 15 11 C 0.000000 12 H 1.079571 0.000000 13 C 2.938932 2.694258 0.000000 14 H 2.694321 2.073449 1.079578 0.000000 15 H 4.018120 3.716043 1.079238 1.800070 0.000000 16 H 1.079238 1.800029 4.018117 3.716066 5.097268 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.620023 -0.744034 0.000040 2 6 0 -0.619831 0.744197 -0.000239 3 6 0 0.690891 1.416088 -0.000140 4 6 0 1.848264 0.728622 -0.000032 5 6 0 1.848094 -0.729025 0.000023 6 6 0 0.690559 -1.416224 0.000058 7 1 0 0.677299 2.505848 -0.000165 8 1 0 2.815415 1.228695 0.000023 9 1 0 2.815128 -1.229323 0.000041 10 1 0 0.676723 -2.505981 0.000108 11 6 0 -1.750348 1.469635 -0.000459 12 1 0 -2.739458 1.037044 -0.001470 13 6 0 -1.750884 -1.469297 0.000228 14 1 0 -2.739864 -1.036400 0.002996 15 1 0 -1.763187 -2.548464 -0.000858 16 1 0 -1.762384 2.548802 0.002450 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2199084 2.3565489 1.3606977 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6937581701 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\lb3714_xylene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 -0.000016 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872946929474E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 1.0035 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 0.000642844 -0.000172346 0.000081697 2 6 -0.000788894 0.000000696 -0.000023150 3 6 0.000440108 -0.000386598 -0.000032948 4 6 0.000040026 0.000809298 0.000001942 5 6 -0.000039572 0.000806377 -0.000002735 6 6 -0.000440345 -0.000414503 0.000050225 7 1 0.000145553 -0.000172523 0.000002301 8 1 -0.000070927 0.000071129 0.000003407 9 1 0.000070723 0.000070764 -0.000004759 10 1 -0.000144674 -0.000174027 0.000000045 11 6 0.000294441 -0.000033205 -0.000157352 12 1 -0.000039316 -0.000204877 0.000012902 13 6 -0.000160457 0.000172146 -0.000124319 14 1 0.000037244 -0.000191091 0.000091707 15 1 -0.000169209 -0.000086769 -0.000009566 16 1 0.000182456 -0.000094468 0.000110605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809298 RMS 0.000273091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000962050 RMS 0.000213308 Search for a local minimum. Step number 13 out of a maximum of 82 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 8 7 9 10 11 12 13 DE= -2.68D-05 DEPred=-3.24D-05 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 4.9156D-01 1.3965D-01 Trust test= 8.28D-01 RLast= 4.66D-02 DXMaxT set to 2.92D-01 ITU= 1 1 -1 1 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.01306 0.01394 0.01732 0.01926 Eigenvalues --- 0.02081 0.02127 0.02163 0.02179 0.02236 Eigenvalues --- 0.02242 0.04156 0.04415 0.09443 0.13037 Eigenvalues --- 0.15658 0.16000 0.16000 0.16001 0.16026 Eigenvalues --- 0.16098 0.17555 0.22000 0.22455 0.24451 Eigenvalues --- 0.25000 0.28637 0.32644 0.33654 0.33803 Eigenvalues --- 0.33805 0.34017 0.37231 0.37361 0.41058 Eigenvalues --- 0.42036 0.46546 0.47625 0.52110 0.59627 Eigenvalues --- 0.68096 0.73617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.56179820D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.60129 0.08204 0.04701 0.20822 0.06144 Iteration 1 RMS(Cart)= 0.00154394 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81235 -0.00017 -0.00110 0.00009 -0.00101 2.81134 R2 2.78340 0.00034 0.00038 0.00047 0.00085 2.78425 R3 2.53875 0.00025 0.00027 -0.00018 0.00009 2.53884 R4 2.78337 0.00037 0.00039 0.00050 0.00089 2.78427 R5 2.53838 0.00052 0.00042 0.00030 0.00072 2.53910 R6 2.54386 0.00096 0.00069 0.00048 0.00117 2.54502 R7 2.05951 0.00015 0.00007 0.00022 0.00030 2.05980 R8 2.75455 0.00037 0.00045 0.00033 0.00078 2.75533 R9 2.05751 0.00003 -0.00008 0.00002 -0.00006 2.05745 R10 2.54386 0.00096 0.00069 0.00047 0.00116 2.54502 R11 2.05751 0.00003 -0.00008 0.00002 -0.00006 2.05745 R12 2.05951 0.00015 0.00007 0.00022 0.00029 2.05980 R13 2.04009 0.00020 -0.00023 0.00056 0.00033 2.04042 R14 2.03946 0.00018 0.00117 -0.00053 0.00064 2.04011 R15 2.04011 0.00019 -0.00024 0.00054 0.00030 2.04041 R16 2.03946 0.00017 0.00117 -0.00054 0.00063 2.04010 A1 2.04458 0.00011 0.00038 -0.00025 0.00013 2.04471 A2 2.14119 0.00014 0.00062 0.00051 0.00113 2.14232 A3 2.09742 -0.00025 -0.00101 -0.00026 -0.00126 2.09616 A4 2.04461 0.00009 0.00037 -0.00029 0.00008 2.04469 A5 2.14118 0.00015 0.00063 0.00052 0.00115 2.14232 A6 2.09740 -0.00024 -0.00100 -0.00023 -0.00122 2.09618 A7 2.13192 0.00007 -0.00037 0.00065 0.00028 2.13220 A8 2.03201 -0.00021 -0.00082 -0.00032 -0.00113 2.03088 A9 2.11926 0.00014 0.00118 -0.00033 0.00085 2.12011 A10 2.10667 -0.00016 -0.00001 -0.00037 -0.00038 2.10629 A11 2.12840 0.00018 0.00082 -0.00006 0.00076 2.12916 A12 2.04811 -0.00002 -0.00081 0.00043 -0.00038 2.04773 A13 2.10667 -0.00016 -0.00001 -0.00037 -0.00038 2.10629 A14 2.04811 -0.00002 -0.00081 0.00043 -0.00038 2.04774 A15 2.12840 0.00018 0.00082 -0.00006 0.00076 2.12916 A16 2.13193 0.00006 -0.00037 0.00064 0.00027 2.13220 A17 2.03201 -0.00021 -0.00082 -0.00032 -0.00113 2.03088 A18 2.11925 0.00015 0.00118 -0.00032 0.00087 2.12011 A19 2.15880 0.00000 0.00168 -0.00118 0.00051 2.15930 A20 2.15245 0.00009 0.00011 0.00044 0.00055 2.15301 A21 1.97193 -0.00009 -0.00180 0.00074 -0.00106 1.97088 A22 2.15873 0.00000 0.00167 -0.00117 0.00051 2.15925 A23 2.15246 0.00009 0.00007 0.00043 0.00052 2.15298 A24 1.97199 -0.00009 -0.00178 0.00073 -0.00103 1.97096 D1 -0.00025 0.00000 0.00002 0.00005 0.00006 -0.00019 D2 3.14144 -0.00001 -0.00005 -0.00002 -0.00007 3.14137 D3 3.14138 0.00000 -0.00001 0.00001 0.00000 3.14138 D4 -0.00012 -0.00001 -0.00008 -0.00005 -0.00013 -0.00025 D5 0.00017 0.00000 0.00000 -0.00002 -0.00003 0.00014 D6 -3.14143 0.00000 -0.00002 -0.00002 -0.00003 -3.14147 D7 -3.14146 0.00000 0.00002 0.00001 0.00003 -3.14143 D8 0.00012 0.00000 0.00001 0.00002 0.00002 0.00015 D9 -0.00312 0.00008 0.00303 0.00038 0.00341 0.00029 D10 3.14016 0.00001 0.00104 0.00066 0.00170 -3.14132 D11 3.13851 0.00008 0.00301 0.00034 0.00335 -3.14133 D12 -0.00139 0.00001 0.00102 0.00062 0.00164 0.00024 D13 0.00019 0.00000 -0.00002 -0.00004 -0.00006 0.00013 D14 -3.14141 0.00000 -0.00003 -0.00002 -0.00006 -3.14147 D15 -3.14149 0.00001 0.00005 0.00002 0.00007 -3.14143 D16 0.00009 0.00001 0.00004 0.00004 0.00007 0.00016 D17 -0.00113 -0.00001 0.00124 -0.00035 0.00089 -0.00024 D18 3.13814 0.00010 0.00299 0.00023 0.00323 3.14137 D19 3.14056 -0.00002 0.00117 -0.00042 0.00075 3.14131 D20 -0.00335 0.00009 0.00292 0.00017 0.00309 -0.00026 D21 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D22 3.14157 0.00000 -0.00001 0.00002 0.00002 3.14159 D23 3.14157 0.00000 0.00002 0.00000 0.00002 3.14159 D24 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D25 -0.00008 0.00000 0.00001 0.00001 0.00002 -0.00006 D26 3.14152 0.00000 0.00001 0.00000 0.00001 3.14153 D27 3.14151 0.00000 0.00002 0.00000 0.00003 3.14153 D28 -0.00008 0.00000 0.00002 0.00000 0.00002 -0.00006 D29 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 D30 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D31 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000962 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.005208 0.001800 NO RMS Displacement 0.001544 0.001200 NO Predicted change in Energy=-3.892094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.397594 -1.070840 -0.000042 2 6 0 -5.909896 -1.070863 -0.000085 3 6 0 -5.237499 0.240130 -0.000058 4 6 0 -5.924700 1.398379 0.000152 5 6 0 -7.382759 1.398389 0.000355 6 6 0 -8.069975 0.240151 0.000273 7 1 0 -4.147603 0.225058 -0.000214 8 1 0 -5.424889 2.365629 0.000173 9 1 0 -7.882557 2.365646 0.000576 10 1 0 -9.159871 0.225088 0.000425 11 6 0 -5.183122 -2.200973 -0.000104 12 1 0 -5.614291 -3.190893 0.000128 13 6 0 -8.124324 -2.200816 -0.000302 14 1 0 -7.693128 -3.190718 -0.000303 15 1 0 -9.203835 -2.212309 -0.000516 16 1 0 -4.103604 -2.212524 -0.000336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487698 0.000000 3 C 2.526787 1.473370 0.000000 4 C 2.875145 2.469286 1.346768 0.000000 5 C 2.469274 2.875158 2.437972 1.458059 0.000000 6 C 1.473361 2.526796 2.832476 2.437970 1.346767 7 H 3.498828 2.187485 1.090001 2.129497 3.441358 8 H 3.962434 3.470549 2.133743 1.088753 2.183760 9 H 3.470537 3.962447 3.393250 2.183761 1.088753 10 H 2.187476 3.498832 3.922401 3.441358 2.129498 11 C 2.486180 1.343633 2.441709 3.674952 4.218272 12 H 2.770342 2.140539 3.451650 4.599757 4.918230 13 C 1.343496 2.486058 3.780473 4.218122 3.674806 14 H 2.140379 2.770145 4.219103 4.918043 4.599591 15 H 2.136693 3.486106 4.663290 4.877478 4.043941 16 H 3.486232 2.136839 2.702079 4.044133 4.877659 6 7 8 9 10 6 C 0.000000 7 H 3.922401 0.000000 8 H 3.393248 2.492691 0.000000 9 H 2.133742 4.304881 2.457667 0.000000 10 H 1.090001 5.012269 4.304881 2.492693 0.000000 11 C 3.780609 2.637788 4.572998 5.304806 4.658359 12 H 4.219294 3.717512 5.559749 6.001679 4.923420 13 C 2.441572 4.658238 5.304655 4.572858 2.637683 14 H 3.451503 4.923239 6.001492 5.559592 3.717401 15 H 2.701888 5.613042 5.936156 4.764814 2.437794 16 H 4.663444 2.437979 4.765006 5.936340 5.613180 11 12 13 14 15 11 C 0.000000 12 H 1.079744 0.000000 13 C 2.941202 2.698243 0.000000 14 H 2.698097 2.078837 1.079738 0.000000 15 H 4.020729 3.720544 1.079572 1.799866 0.000000 16 H 1.079580 1.799828 4.020737 3.720423 5.100231 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.620354 -0.743915 0.000061 2 6 0 -0.620503 0.743783 0.000104 3 6 0 0.690433 1.416291 0.000077 4 6 0 1.848740 0.729189 -0.000133 5 6 0 1.848874 -0.728871 -0.000336 6 6 0 0.690694 -1.416184 -0.000254 7 1 0 0.675269 2.506187 0.000233 8 1 0 2.815948 1.229081 -0.000154 9 1 0 2.816173 -1.228586 -0.000557 10 1 0 0.675723 -2.506082 -0.000406 11 6 0 -1.750675 1.470462 0.000123 12 1 0 -2.740558 1.039209 -0.000109 13 6 0 -1.750269 -1.470740 0.000321 14 1 0 -2.740207 -1.039628 0.000322 15 1 0 -1.761670 -2.550252 0.000535 16 1 0 -1.762317 2.549979 0.000355 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2176287 2.3558873 1.3600698 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6657313786 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\lb3714_xylene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 -0.000045 -0.000109 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872906828415E-01 A.U. after 9 cycles NFock= 8 Conv=0.67D-08 -V/T= 1.0035 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 0.000232380 0.000045660 0.000003442 2 6 -0.000128255 -0.000082188 0.000007440 3 6 -0.000014168 0.000032830 -0.000006770 4 6 0.000081244 0.000026116 -0.000000584 5 6 -0.000081792 0.000027764 0.000000265 6 6 0.000014065 0.000053989 -0.000006227 7 1 0.000017427 -0.000041597 0.000000665 8 1 -0.000028971 -0.000013906 0.000000815 9 1 0.000029160 -0.000013648 0.000000565 10 1 -0.000018028 -0.000040436 0.000000316 11 6 0.000062039 0.000150283 0.000000839 12 1 -0.000070592 -0.000057237 -0.000005577 13 6 -0.000147087 0.000010702 0.000002027 14 1 0.000063758 -0.000072906 -0.000006573 15 1 0.000006457 -0.000018534 0.000005079 16 1 -0.000017637 -0.000006892 0.000004279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232380 RMS 0.000059744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156042 RMS 0.000035364 Search for a local minimum. Step number 14 out of a maximum of 82 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 8 7 9 10 11 12 13 14 DE= -4.01D-06 DEPred=-3.89D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-03 DXNew= 4.9156D-01 2.5500D-02 Trust test= 1.03D+00 RLast= 8.50D-03 DXMaxT set to 2.92D-01 ITU= 1 1 1 -1 1 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00238 0.01307 0.01393 0.01741 0.01940 Eigenvalues --- 0.02081 0.02126 0.02166 0.02179 0.02236 Eigenvalues --- 0.02245 0.04240 0.04427 0.10775 0.13620 Eigenvalues --- 0.15690 0.16000 0.16000 0.16001 0.16034 Eigenvalues --- 0.16192 0.19175 0.22000 0.22670 0.24459 Eigenvalues --- 0.25001 0.29455 0.32257 0.33654 0.33774 Eigenvalues --- 0.33804 0.33979 0.37233 0.37791 0.40760 Eigenvalues --- 0.42037 0.46600 0.47629 0.51611 0.59625 Eigenvalues --- 0.70539 0.74808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.75715977D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06831 -0.05288 -0.00540 -0.00162 -0.00842 Iteration 1 RMS(Cart)= 0.00087096 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81134 -0.00016 -0.00005 -0.00034 -0.00039 2.81096 R2 2.78425 0.00002 0.00005 0.00008 0.00013 2.78438 R3 2.53884 0.00011 0.00000 0.00042 0.00042 2.53926 R4 2.78427 0.00000 0.00006 0.00003 0.00008 2.78435 R5 2.53910 -0.00009 0.00004 -0.00034 -0.00030 2.53880 R6 2.54502 0.00001 0.00005 -0.00003 0.00002 2.54504 R7 2.05980 0.00002 0.00002 0.00005 0.00007 2.05987 R8 2.75533 0.00006 0.00004 0.00017 0.00021 2.75554 R9 2.05745 -0.00003 0.00000 -0.00009 -0.00010 2.05735 R10 2.54502 0.00001 0.00005 -0.00002 0.00003 2.54505 R11 2.05745 -0.00003 0.00000 -0.00009 -0.00010 2.05735 R12 2.05980 0.00002 0.00002 0.00005 0.00007 2.05987 R13 2.04042 0.00008 0.00003 0.00027 0.00030 2.04072 R14 2.04011 -0.00002 0.00002 0.00003 0.00004 2.04015 R15 2.04041 0.00009 0.00003 0.00030 0.00033 2.04074 R16 2.04010 -0.00001 0.00001 0.00005 0.00006 2.04016 A1 2.04471 0.00002 -0.00001 0.00000 -0.00001 2.04470 A2 2.14232 -0.00003 0.00008 -0.00004 0.00003 2.14235 A3 2.09616 0.00001 -0.00007 0.00004 -0.00003 2.09613 A4 2.04469 0.00003 -0.00001 0.00007 0.00006 2.04475 A5 2.14232 -0.00003 0.00008 -0.00006 0.00002 2.14234 A6 2.09618 0.00000 -0.00007 0.00000 -0.00007 2.09610 A7 2.13220 0.00000 0.00004 0.00002 0.00006 2.13226 A8 2.03088 -0.00004 -0.00006 -0.00029 -0.00036 2.03052 A9 2.12011 0.00004 0.00003 0.00027 0.00030 2.12041 A10 2.10629 -0.00002 -0.00003 -0.00006 -0.00009 2.10620 A11 2.12916 0.00003 0.00003 0.00016 0.00019 2.12936 A12 2.04773 -0.00001 0.00000 -0.00010 -0.00010 2.04763 A13 2.10629 -0.00002 -0.00003 -0.00006 -0.00009 2.10620 A14 2.04774 -0.00001 0.00000 -0.00011 -0.00011 2.04763 A15 2.12916 0.00003 0.00003 0.00016 0.00019 2.12936 A16 2.13220 0.00000 0.00004 0.00003 0.00007 2.13227 A17 2.03088 -0.00004 -0.00006 -0.00029 -0.00035 2.03052 A18 2.12011 0.00004 0.00003 0.00026 0.00028 2.12040 A19 2.15930 -0.00006 -0.00001 -0.00045 -0.00046 2.15884 A20 2.15301 0.00004 0.00004 0.00026 0.00030 2.15331 A21 1.97088 0.00002 -0.00003 0.00019 0.00015 1.97103 A22 2.15925 -0.00005 -0.00001 -0.00038 -0.00039 2.15886 A23 2.15298 0.00005 0.00004 0.00032 0.00036 2.15333 A24 1.97096 0.00001 -0.00003 0.00006 0.00003 1.97099 D1 -0.00019 0.00000 0.00000 -0.00002 -0.00002 -0.00021 D2 3.14137 0.00000 0.00000 0.00004 0.00004 3.14140 D3 3.14138 0.00000 0.00000 -0.00004 -0.00004 3.14134 D4 -0.00025 0.00000 -0.00001 0.00003 0.00002 -0.00023 D5 0.00014 0.00000 0.00000 -0.00002 -0.00002 0.00012 D6 -3.14147 0.00000 0.00000 0.00001 0.00001 -3.14146 D7 -3.14143 0.00000 0.00000 -0.00001 0.00000 -3.14144 D8 0.00015 0.00000 0.00000 0.00003 0.00003 0.00018 D9 0.00029 -0.00001 0.00006 -0.00219 -0.00212 -0.00184 D10 -3.14132 0.00000 0.00011 -0.00227 -0.00216 3.13970 D11 -3.14133 -0.00001 0.00006 -0.00220 -0.00214 3.13972 D12 0.00024 0.00000 0.00011 -0.00228 -0.00218 -0.00193 D13 0.00013 0.00000 0.00000 0.00005 0.00005 0.00018 D14 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14146 D15 -3.14143 0.00000 0.00000 -0.00001 -0.00001 -3.14143 D16 0.00016 0.00000 0.00000 -0.00006 -0.00005 0.00011 D17 -0.00024 0.00000 0.00001 0.00195 0.00196 0.00172 D18 3.14137 0.00000 0.00009 0.00199 0.00208 -3.13974 D19 3.14131 0.00001 0.00000 0.00202 0.00202 -3.13986 D20 -0.00026 0.00000 0.00009 0.00205 0.00214 0.00188 D21 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D22 3.14159 0.00000 0.00000 -0.00006 -0.00005 3.14154 D23 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D24 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D25 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D26 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 D27 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D28 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00006 D29 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D30 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14157 D32 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003847 0.001800 NO RMS Displacement 0.000871 0.001200 YES Predicted change in Energy=-2.170341D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.397465 -1.070792 -0.000007 2 6 0 -5.909972 -1.070795 -0.000038 3 6 0 -5.237497 0.240208 -0.000135 4 6 0 -5.924586 1.398535 0.000009 5 6 0 -7.382756 1.398560 0.000219 6 6 0 -8.069887 0.240256 0.000198 7 1 0 -4.147571 0.224701 -0.000283 8 1 0 -5.424889 2.365787 -0.000011 9 1 0 -7.882418 2.365830 0.000396 10 1 0 -9.159815 0.224799 0.000352 11 6 0 -5.183249 -2.200749 -0.000005 12 1 0 -5.614905 -3.190630 -0.001494 13 6 0 -8.124338 -2.200940 -0.000203 14 1 0 -7.692707 -3.190844 -0.002046 15 1 0 -9.203876 -2.212798 0.001521 16 1 0 -4.103714 -2.212597 0.001648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487493 0.000000 3 C 2.526694 1.473415 0.000000 4 C 2.875230 2.469373 1.346779 0.000000 5 C 2.469396 2.875205 2.438014 1.458170 0.000000 6 C 1.473431 2.526675 2.832390 2.438017 1.346781 7 H 3.498587 2.187319 1.090036 2.129711 3.441564 8 H 3.962465 3.470648 2.133823 1.088702 2.183751 9 H 3.470670 3.962440 3.393210 2.183750 1.088703 10 H 2.187334 3.498577 3.922348 3.441564 2.129708 11 C 2.485871 1.343474 2.441560 3.674837 4.218158 12 H 2.769700 2.140273 3.451534 4.599602 4.917922 13 C 1.343718 2.486090 3.780615 4.218427 3.675098 14 H 2.140512 2.769974 4.219025 4.918196 4.599859 15 H 2.137124 3.486256 4.663626 4.878060 4.044550 16 H 3.486046 2.136886 2.702169 4.044237 4.877763 6 7 8 9 10 6 C 0.000000 7 H 3.922347 0.000000 8 H 3.393214 2.493149 0.000000 9 H 2.133825 4.305057 2.457529 0.000000 10 H 1.090037 5.012244 4.305055 2.493142 0.000000 11 C 3.780369 2.637316 4.572925 5.304635 4.657935 12 H 4.218758 3.717197 5.559665 6.001322 4.922554 13 C 2.441803 4.658155 5.304905 4.573173 2.637503 14 H 3.451770 4.922797 6.001595 5.559912 3.717395 15 H 2.702481 5.613165 5.936681 4.765510 2.437995 16 H 4.663370 2.437693 4.765197 5.936379 5.612936 11 12 13 14 15 11 C 0.000000 12 H 1.079904 0.000000 13 C 2.941088 2.697543 0.000000 14 H 2.697715 2.077802 1.079916 0.000000 15 H 4.020645 3.719796 1.079605 1.800061 0.000000 16 H 1.079602 1.800071 4.020641 3.719926 5.100162 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.620562 -0.743637 0.000013 2 6 0 -0.620308 0.743857 0.000044 3 6 0 0.690811 1.416105 0.000140 4 6 0 1.849019 0.728816 -0.000004 5 6 0 1.848792 -0.729354 -0.000213 6 6 0 0.690369 -1.416285 -0.000193 7 1 0 0.675492 2.506034 0.000288 8 1 0 2.816357 1.228346 0.000017 9 1 0 2.815976 -1.229183 -0.000390 10 1 0 0.674724 -2.506210 -0.000347 11 6 0 -1.750137 1.470775 0.000010 12 1 0 -2.740092 1.039290 0.001499 13 6 0 -1.750836 -1.470314 0.000209 14 1 0 -2.740665 -1.038512 0.002052 15 1 0 -1.762880 -2.549850 -0.001515 16 1 0 -1.761798 2.550312 -0.001642 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178667 2.3557378 1.3600626 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6651883098 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\lb3714_xylene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000020 0.000129 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872907822820E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0035 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 -0.000070157 -0.000114834 -0.000039107 2 6 -0.000113581 0.000107310 -0.000042485 3 6 -0.000008737 0.000042601 0.000043735 4 6 0.000020647 -0.000027186 0.000001789 5 6 -0.000019665 -0.000030309 0.000001059 6 6 0.000008303 0.000006163 0.000044735 7 1 -0.000001457 -0.000004309 -0.000003628 8 1 -0.000010006 -0.000005256 -0.000004916 9 1 0.000009678 -0.000005687 -0.000004838 10 1 0.000002547 -0.000006323 -0.000003501 11 6 0.000134191 -0.000099035 0.000008835 12 1 -0.000014149 -0.000020752 0.000035340 13 6 0.000027109 0.000152442 0.000003106 14 1 0.000018742 0.000003328 0.000038537 15 1 0.000055021 0.000008492 -0.000039078 16 1 -0.000038489 -0.000006644 -0.000039583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152442 RMS 0.000049574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192721 RMS 0.000033594 Search for a local minimum. Step number 15 out of a maximum of 82 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 8 7 9 10 11 12 13 14 15 DE= 9.94D-08 DEPred=-2.17D-07 R=-4.58D-01 Trust test=-4.58D-01 RLast= 6.10D-03 DXMaxT set to 1.46D-01 ITU= -1 1 1 1 -1 1 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00676 0.01307 0.01399 0.01740 0.01938 Eigenvalues --- 0.02083 0.02126 0.02165 0.02186 0.02236 Eigenvalues --- 0.02245 0.04172 0.04427 0.07658 0.10727 Eigenvalues --- 0.15712 0.16000 0.16000 0.16001 0.16053 Eigenvalues --- 0.16150 0.19265 0.22000 0.22955 0.24476 Eigenvalues --- 0.25002 0.30998 0.33654 0.33718 0.33804 Eigenvalues --- 0.34055 0.36870 0.37245 0.38203 0.39973 Eigenvalues --- 0.42211 0.46652 0.47861 0.51066 0.59665 Eigenvalues --- 0.69943 0.74308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.84515359D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.36525 0.78568 -0.12880 -0.01802 -0.00412 Iteration 1 RMS(Cart)= 0.00117830 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81096 -0.00003 0.00011 -0.00041 -0.00031 2.81065 R2 2.78438 -0.00003 0.00004 0.00008 0.00012 2.78450 R3 2.53926 -0.00019 -0.00025 0.00035 0.00009 2.53935 R4 2.78435 0.00000 0.00008 0.00003 0.00011 2.78446 R5 2.53880 0.00015 0.00030 -0.00028 0.00001 2.53881 R6 2.54504 -0.00003 0.00015 -0.00011 0.00003 2.54508 R7 2.05987 0.00000 0.00000 0.00007 0.00007 2.05994 R8 2.75554 0.00000 -0.00002 0.00020 0.00018 2.75572 R9 2.05735 -0.00001 0.00005 -0.00013 -0.00008 2.05727 R10 2.54505 -0.00004 0.00014 -0.00011 0.00003 2.54508 R11 2.05735 -0.00001 0.00005 -0.00013 -0.00008 2.05727 R12 2.05987 0.00000 0.00000 0.00007 0.00007 2.05994 R13 2.04072 0.00002 -0.00014 0.00043 0.00030 2.04102 R14 2.04015 -0.00004 0.00005 -0.00010 -0.00005 2.04010 R15 2.04074 0.00000 -0.00016 0.00046 0.00030 2.04105 R16 2.04016 -0.00006 0.00003 -0.00008 -0.00005 2.04011 A1 2.04470 0.00002 0.00001 -0.00002 -0.00001 2.04470 A2 2.14235 -0.00002 0.00016 -0.00007 0.00009 2.14244 A3 2.09613 -0.00001 -0.00017 0.00009 -0.00008 2.09605 A4 2.04475 -0.00001 -0.00004 0.00003 0.00000 2.04474 A5 2.14234 -0.00001 0.00017 -0.00009 0.00009 2.14242 A6 2.09610 0.00002 -0.00014 0.00005 -0.00008 2.09602 A7 2.13226 -0.00001 0.00002 0.00008 0.00010 2.13236 A8 2.03052 0.00000 0.00006 -0.00036 -0.00030 2.03022 A9 2.12041 0.00001 -0.00008 0.00028 0.00020 2.12061 A10 2.10620 0.00000 0.00000 -0.00010 -0.00010 2.10610 A11 2.12936 0.00000 -0.00002 0.00017 0.00015 2.12950 A12 2.04763 -0.00001 0.00003 -0.00007 -0.00005 2.04758 A13 2.10620 0.00001 -0.00001 -0.00009 -0.00010 2.10610 A14 2.04763 -0.00001 0.00003 -0.00008 -0.00005 2.04758 A15 2.12936 0.00000 -0.00002 0.00017 0.00015 2.12950 A16 2.13227 -0.00001 0.00001 0.00009 0.00010 2.13237 A17 2.03052 0.00000 0.00006 -0.00036 -0.00030 2.03022 A18 2.12040 0.00001 -0.00007 0.00027 0.00020 2.12060 A19 2.15884 -0.00001 0.00034 -0.00080 -0.00046 2.15838 A20 2.15331 0.00001 -0.00011 0.00040 0.00029 2.15360 A21 1.97103 0.00000 -0.00023 0.00040 0.00017 1.97120 A22 2.15886 -0.00002 0.00030 -0.00073 -0.00043 2.15843 A23 2.15333 0.00000 -0.00014 0.00045 0.00030 2.15364 A24 1.97099 0.00002 -0.00015 0.00027 0.00012 1.97112 D1 -0.00021 0.00000 0.00002 -0.00003 0.00000 -0.00021 D2 3.14140 0.00000 -0.00003 -0.00002 -0.00005 3.14136 D3 3.14134 0.00000 0.00002 0.00002 0.00004 3.14139 D4 -0.00023 0.00000 -0.00003 0.00003 0.00000 -0.00023 D5 0.00012 0.00000 0.00001 0.00004 0.00005 0.00017 D6 -3.14146 0.00000 -0.00001 0.00000 -0.00001 -3.14146 D7 -3.14144 0.00000 0.00001 0.00000 0.00000 -3.14143 D8 0.00018 0.00000 -0.00001 -0.00004 -0.00005 0.00012 D9 -0.00184 0.00003 0.00130 0.00161 0.00291 0.00107 D10 3.13970 0.00003 0.00154 0.00160 0.00314 -3.14034 D11 3.13972 0.00003 0.00130 0.00166 0.00296 -3.14051 D12 -0.00193 0.00003 0.00154 0.00165 0.00319 0.00126 D13 0.00018 0.00000 -0.00004 0.00000 -0.00004 0.00013 D14 -3.14146 0.00000 -0.00001 0.00002 0.00001 -3.14146 D15 -3.14143 0.00000 0.00001 -0.00001 0.00000 -3.14144 D16 0.00011 0.00000 0.00004 0.00001 0.00005 0.00016 D17 0.00172 -0.00003 -0.00135 -0.00145 -0.00280 -0.00109 D18 -3.13974 -0.00003 -0.00128 -0.00154 -0.00282 3.14063 D19 -3.13986 -0.00003 -0.00140 -0.00144 -0.00285 3.14048 D20 0.00188 -0.00004 -0.00133 -0.00153 -0.00286 -0.00098 D21 -0.00004 0.00000 0.00003 0.00002 0.00005 0.00001 D22 3.14154 0.00001 0.00004 0.00002 0.00006 -3.14159 D23 -3.14158 0.00000 -0.00001 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D25 -0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00007 D26 3.14152 0.00000 0.00001 0.00001 0.00002 3.14154 D27 3.14154 0.00000 -0.00001 -0.00001 -0.00002 3.14153 D28 -0.00006 0.00000 0.00000 0.00001 0.00000 -0.00005 D29 0.00002 0.00000 -0.00002 -0.00002 -0.00005 -0.00003 D30 -3.14159 0.00000 0.00000 0.00002 0.00001 -3.14158 D31 -3.14157 -0.00001 -0.00002 -0.00004 -0.00007 3.14155 D32 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005536 0.001800 NO RMS Displacement 0.001178 0.001200 YES Predicted change in Energy=-4.560146D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.397380 -1.070788 -0.000047 2 6 0 -5.910048 -1.070788 -0.000100 3 6 0 -5.237550 0.240270 -0.000050 4 6 0 -5.924532 1.398681 0.000192 5 6 0 -7.382795 1.398707 0.000427 6 6 0 -8.069823 0.240320 0.000329 7 1 0 -4.147591 0.224437 -0.000223 8 1 0 -5.424898 2.365918 0.000221 9 1 0 -7.882392 2.365964 0.000668 10 1 0 -9.159783 0.224541 0.000490 11 6 0 -5.183223 -2.200686 -0.000163 12 1 0 -5.615311 -3.190550 0.000798 13 6 0 -8.124375 -2.200916 -0.000317 14 1 0 -7.692342 -3.190820 0.000375 15 1 0 -9.203887 -2.213008 -0.001409 16 1 0 -4.103717 -2.212749 -0.001068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487332 0.000000 3 C 2.526606 1.473475 0.000000 4 C 2.875336 2.469512 1.346796 0.000000 5 C 2.469538 2.875307 2.438043 1.458263 0.000000 6 C 1.473494 2.526585 2.832273 2.438047 1.346798 7 H 3.498391 2.187204 1.090074 2.129876 3.441723 8 H 3.962529 3.470781 2.133889 1.088661 2.183772 9 H 3.470806 3.962499 3.393193 2.183770 1.088661 10 H 2.187223 3.498379 3.922265 3.441723 2.129872 11 C 2.485792 1.343482 2.441561 3.674912 4.218263 12 H 2.769325 2.140154 3.451555 4.599637 4.917853 13 C 1.343768 2.486048 3.780628 4.218579 3.675218 14 H 2.140453 2.769677 4.218813 4.918198 4.599954 15 H 2.137320 3.486265 4.663733 4.878367 4.044856 16 H 3.486014 2.137033 2.702384 4.044477 4.878009 6 7 8 9 10 6 C 0.000000 7 H 3.922264 0.000000 8 H 3.393198 2.493483 0.000000 9 H 2.133891 4.305215 2.457493 0.000000 10 H 1.090075 5.012193 4.305214 2.493476 0.000000 11 C 3.780340 2.636997 4.572995 5.304696 4.657763 12 H 4.218471 3.717034 5.559730 6.001208 4.922005 13 C 2.441846 4.658020 5.305012 4.573286 2.637217 14 H 3.451843 4.922321 6.001554 5.560033 3.717267 15 H 2.702762 5.613134 5.936946 4.765851 2.437949 16 H 4.663426 2.437581 4.765472 5.936581 5.612860 11 12 13 14 15 11 C 0.000000 12 H 1.080061 0.000000 13 C 2.941152 2.697180 0.000000 14 H 2.697414 2.077031 1.080075 0.000000 15 H 4.020683 3.719337 1.079580 1.800246 0.000000 16 H 1.079574 1.800282 4.020676 3.719523 5.100170 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.620628 -0.743534 0.000074 2 6 0 -0.620324 0.743798 0.000126 3 6 0 0.690871 1.416029 0.000077 4 6 0 1.849142 0.728810 -0.000165 5 6 0 1.848870 -0.729453 -0.000401 6 6 0 0.690343 -1.416244 -0.000303 7 1 0 0.675260 2.505991 0.000250 8 1 0 2.816481 1.228246 -0.000195 9 1 0 2.816025 -1.229247 -0.000641 10 1 0 0.674342 -2.506202 -0.000463 11 6 0 -1.750074 1.470853 0.000189 12 1 0 -2.740026 1.038967 -0.000771 13 6 0 -1.750904 -1.470299 0.000343 14 1 0 -2.740720 -1.038064 -0.000349 15 1 0 -1.763216 -2.549808 0.001436 16 1 0 -1.761917 2.550362 0.001094 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179673 2.3556000 1.3600345 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6640973289 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\lb3714_xylene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000028 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872907063032E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0035 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 -0.000217502 -0.000107890 0.000024349 2 6 0.000001395 0.000154750 0.000023027 3 6 -0.000004304 0.000033745 -0.000024998 4 6 -0.000030802 -0.000085839 -0.000000338 5 6 0.000031991 -0.000089423 -0.000001499 6 6 0.000003797 -0.000009344 -0.000027991 7 1 -0.000020910 0.000023487 0.000001898 8 1 0.000002913 0.000001521 0.000002642 9 1 -0.000003299 0.000001002 0.000003251 10 1 0.000022223 0.000021085 0.000002380 11 6 0.000062908 -0.000169745 0.000009164 12 1 0.000037666 0.000026831 -0.000024979 13 6 0.000123660 0.000123558 -0.000011174 14 1 -0.000029521 0.000057045 -0.000021120 15 1 0.000063351 0.000019597 0.000028202 16 1 -0.000043564 -0.000000381 0.000017187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217502 RMS 0.000061958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253575 RMS 0.000044055 Search for a local minimum. Step number 16 out of a maximum of 82 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 8 7 9 10 11 12 13 14 15 16 DE= -7.60D-08 DEPred=-4.56D-07 R= 1.67D-01 Trust test= 1.67D-01 RLast= 8.41D-03 DXMaxT set to 1.46D-01 ITU= 0 -1 1 1 1 -1 1 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.01307 0.01337 0.01581 0.01741 0.01940 Eigenvalues --- 0.02096 0.02126 0.02166 0.02236 0.02244 Eigenvalues --- 0.02248 0.04025 0.04418 0.07588 0.09790 Eigenvalues --- 0.15429 0.16000 0.16000 0.16001 0.16066 Eigenvalues --- 0.16097 0.18742 0.22000 0.23038 0.24480 Eigenvalues --- 0.25002 0.30616 0.32718 0.33654 0.33804 Eigenvalues --- 0.33913 0.34599 0.37174 0.38482 0.41944 Eigenvalues --- 0.46361 0.47158 0.50750 0.54015 0.59878 Eigenvalues --- 0.71066 0.74649 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.17404786D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.39597 0.26102 0.35162 -0.00594 -0.00267 Iteration 1 RMS(Cart)= 0.00050172 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81065 0.00005 0.00031 -0.00015 0.00016 2.81081 R2 2.78450 -0.00007 -0.00011 -0.00004 -0.00015 2.78435 R3 2.53935 -0.00025 -0.00020 -0.00022 -0.00042 2.53893 R4 2.78446 -0.00003 -0.00009 -0.00001 -0.00010 2.78436 R5 2.53881 0.00015 0.00010 0.00025 0.00035 2.53916 R6 2.54508 -0.00008 -0.00002 -0.00005 -0.00007 2.54501 R7 2.05994 -0.00002 -0.00006 0.00002 -0.00004 2.05990 R8 2.75572 -0.00005 -0.00017 0.00005 -0.00013 2.75559 R9 2.05727 0.00000 0.00008 -0.00005 0.00003 2.05730 R10 2.54508 -0.00009 -0.00002 -0.00005 -0.00007 2.54501 R11 2.05727 0.00000 0.00008 -0.00005 0.00003 2.05730 R12 2.05994 -0.00002 -0.00006 0.00002 -0.00005 2.05990 R13 2.04102 -0.00004 -0.00028 0.00016 -0.00012 2.04090 R14 2.04010 -0.00004 0.00002 -0.00011 -0.00009 2.04001 R15 2.04105 -0.00006 -0.00029 0.00014 -0.00016 2.04089 R16 2.04011 -0.00006 0.00001 -0.00012 -0.00011 2.04000 A1 2.04470 0.00002 0.00001 0.00005 0.00006 2.04475 A2 2.14244 -0.00001 -0.00005 -0.00006 -0.00012 2.14232 A3 2.09605 0.00000 0.00005 0.00001 0.00006 2.09611 A4 2.04474 -0.00002 -0.00002 0.00001 -0.00001 2.04473 A5 2.14242 0.00000 -0.00005 -0.00005 -0.00010 2.14232 A6 2.09602 0.00002 0.00007 0.00005 0.00011 2.09613 A7 2.13236 -0.00003 -0.00008 -0.00002 -0.00010 2.13226 A8 2.03022 0.00004 0.00030 -0.00010 0.00020 2.03041 A9 2.12061 -0.00001 -0.00022 0.00012 -0.00010 2.12051 A10 2.10610 0.00003 0.00009 0.00000 0.00008 2.10618 A11 2.12950 -0.00002 -0.00015 0.00007 -0.00008 2.12942 A12 2.04758 -0.00001 0.00006 -0.00006 0.00000 2.04758 A13 2.10610 0.00003 0.00009 -0.00001 0.00008 2.10618 A14 2.04758 -0.00001 0.00006 -0.00006 0.00000 2.04758 A15 2.12950 -0.00002 -0.00015 0.00007 -0.00008 2.12942 A16 2.13237 -0.00003 -0.00008 -0.00003 -0.00011 2.13226 A17 2.03022 0.00004 0.00029 -0.00010 0.00019 2.03041 A18 2.12060 -0.00001 -0.00021 0.00013 -0.00008 2.12051 A19 2.15838 0.00003 0.00044 -0.00027 0.00016 2.15855 A20 2.15360 -0.00002 -0.00027 0.00014 -0.00013 2.15347 A21 1.97120 -0.00002 -0.00016 0.00013 -0.00003 1.97117 A22 2.15843 0.00002 0.00039 -0.00028 0.00011 2.15854 A23 2.15364 -0.00003 -0.00030 0.00012 -0.00018 2.15346 A24 1.97112 0.00001 -0.00009 0.00016 0.00007 1.97118 D1 -0.00021 0.00000 0.00001 0.00000 0.00001 -0.00020 D2 3.14136 0.00000 0.00002 0.00000 0.00002 3.14138 D3 3.14139 0.00000 -0.00001 0.00000 -0.00002 3.14137 D4 -0.00023 0.00000 -0.00001 0.00000 -0.00001 -0.00023 D5 0.00017 0.00000 -0.00002 0.00000 -0.00002 0.00014 D6 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D7 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D8 0.00012 0.00000 0.00002 0.00000 0.00003 0.00015 D9 0.00107 -0.00002 -0.00107 -0.00012 -0.00119 -0.00012 D10 -3.14034 -0.00002 -0.00113 -0.00021 -0.00134 3.14150 D11 -3.14051 -0.00002 -0.00110 -0.00012 -0.00122 3.14146 D12 0.00126 -0.00002 -0.00115 -0.00021 -0.00136 -0.00011 D13 0.00013 0.00000 0.00001 0.00000 0.00001 0.00015 D14 -3.14146 0.00000 -0.00001 0.00000 -0.00001 -3.14146 D15 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14143 D16 0.00016 0.00000 -0.00001 0.00000 -0.00001 0.00014 D17 -0.00109 0.00002 0.00102 0.00014 0.00116 0.00007 D18 3.14063 0.00001 0.00097 0.00011 0.00107 -3.14148 D19 3.14048 0.00002 0.00103 0.00015 0.00117 -3.14153 D20 -0.00098 0.00002 0.00097 0.00011 0.00108 0.00010 D21 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 D22 -3.14159 0.00000 -0.00002 0.00000 -0.00002 3.14158 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00006 D26 3.14154 0.00000 -0.00001 0.00000 -0.00001 3.14153 D27 3.14153 0.00000 0.00001 0.00000 0.00001 3.14153 D28 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00006 D29 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 D30 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D31 3.14155 0.00000 0.00003 0.00000 0.00003 3.14158 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.002334 0.001800 NO RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-2.357289D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.397450 -1.070732 -0.000032 2 6 0 -5.910031 -1.070754 -0.000068 3 6 0 -5.237554 0.240255 -0.000071 4 6 0 -5.924627 1.398571 0.000124 5 6 0 -7.382824 1.398581 0.000334 6 6 0 -8.069912 0.240275 0.000265 7 1 0 -4.147615 0.224632 -0.000226 8 1 0 -5.424998 2.365828 0.000135 9 1 0 -7.882440 2.365845 0.000544 10 1 0 -9.159851 0.224662 0.000415 11 6 0 -5.183235 -2.200891 -0.000083 12 1 0 -5.615250 -3.190717 -0.000135 13 6 0 -8.124207 -2.200748 -0.000277 14 1 0 -7.692215 -3.190579 -0.000621 15 1 0 -9.203660 -2.212759 -0.000174 16 1 0 -4.103777 -2.212937 -0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487419 0.000000 3 C 2.526626 1.473421 0.000000 4 C 2.875180 2.469368 1.346761 0.000000 5 C 2.469356 2.875193 2.438012 1.458197 0.000000 6 C 1.473413 2.526635 2.832358 2.438010 1.346760 7 H 3.498485 2.187267 1.090051 2.129766 3.441618 8 H 3.962387 3.470642 2.133822 1.088676 2.183724 9 H 3.470631 3.962399 3.393163 2.183724 1.088676 10 H 2.187259 3.498490 3.922328 3.441618 2.129768 11 C 2.485962 1.343668 2.441750 3.675022 4.218340 12 H 2.769580 2.140360 3.451699 4.599704 4.917924 13 C 1.343544 2.485852 3.780378 4.218204 3.674890 14 H 2.140243 2.769447 4.218528 4.917790 4.599578 15 H 2.136966 3.485996 4.663398 4.877885 4.044406 16 H 3.486103 2.137086 2.702518 4.044562 4.878034 6 7 8 9 10 6 C 0.000000 7 H 3.922328 0.000000 8 H 3.393161 2.493276 0.000000 9 H 2.133821 4.305080 2.457442 0.000000 10 H 1.090051 5.012236 4.305080 2.493280 0.000000 11 C 3.780502 2.637361 4.573114 5.304789 4.657981 12 H 4.218658 3.717333 5.559801 6.001294 4.922297 13 C 2.441627 4.657869 5.304653 4.572988 2.637266 14 H 3.451582 4.922180 6.001161 5.559680 3.717234 15 H 2.702363 5.612884 5.936476 4.765421 2.437815 16 H 4.663526 2.437964 4.765576 5.936627 5.613000 11 12 13 14 15 11 C 0.000000 12 H 1.079997 0.000000 13 C 2.940972 2.697203 0.000000 14 H 2.697121 2.076965 1.079992 0.000000 15 H 4.020443 3.719286 1.079520 1.800166 0.000000 16 H 1.079525 1.800168 4.020448 3.719229 5.099883 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.620346 -0.743765 0.000052 2 6 0 -0.620473 0.743654 0.000088 3 6 0 0.690488 1.416224 0.000091 4 6 0 1.848853 0.729233 -0.000105 5 6 0 1.848966 -0.728964 -0.000315 6 6 0 0.690709 -1.416134 -0.000245 7 1 0 0.674789 2.506162 0.000245 8 1 0 2.816075 1.228930 -0.000116 9 1 0 2.816266 -1.228511 -0.000525 10 1 0 0.675173 -2.506074 -0.000396 11 6 0 -1.750661 1.470371 0.000102 12 1 0 -2.740457 1.038286 0.000155 13 6 0 -1.750310 -1.470601 0.000296 14 1 0 -2.740172 -1.038679 0.000640 15 1 0 -1.762245 -2.550055 0.000194 16 1 0 -1.762784 2.549827 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180618 2.3557380 1.3600974 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6667954224 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\lb3714_xylene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000012 -0.000137 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872904992111E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0035 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 0.000017036 0.000050836 -0.000001797 2 6 0.000076314 -0.000061601 -0.000002643 3 6 0.000014683 -0.000003219 0.000002387 4 6 -0.000005374 -0.000022279 0.000000166 5 6 0.000004944 -0.000020669 -0.000000040 6 6 -0.000014747 0.000015346 0.000002417 7 1 -0.000008192 0.000005804 -0.000000220 8 1 -0.000000248 0.000003716 -0.000000278 9 1 0.000000414 0.000003932 -0.000000241 10 1 0.000007688 0.000006795 -0.000000150 11 6 -0.000051926 0.000062583 0.000002321 12 1 0.000013947 0.000018174 0.000001304 13 6 -0.000029046 -0.000066138 -0.000001689 14 1 -0.000015901 0.000006922 0.000002675 15 1 0.000012196 -0.000003679 -0.000001376 16 1 -0.000021788 0.000003475 -0.000002834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076314 RMS 0.000024039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103176 RMS 0.000016574 Search for a local minimum. Step number 17 out of a maximum of 82 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 8 7 9 10 11 12 13 14 15 16 17 DE= -2.07D-07 DEPred=-2.36D-07 R= 8.79D-01 Trust test= 8.79D-01 RLast= 3.51D-03 DXMaxT set to 1.46D-01 ITU= 0 0 -1 1 1 1 -1 1 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.01307 0.01356 0.01702 0.01741 0.01940 Eigenvalues --- 0.02100 0.02126 0.02166 0.02236 0.02245 Eigenvalues --- 0.02287 0.04218 0.04427 0.09855 0.12080 Eigenvalues --- 0.15607 0.16000 0.16000 0.16001 0.16071 Eigenvalues --- 0.16179 0.19478 0.22000 0.22630 0.24482 Eigenvalues --- 0.25002 0.32446 0.33457 0.33654 0.33804 Eigenvalues --- 0.34137 0.34863 0.37195 0.40360 0.41957 Eigenvalues --- 0.46714 0.47301 0.50575 0.59389 0.70905 Eigenvalues --- 0.73475 0.75091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.56885905D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.59023 0.17241 0.09466 0.11933 0.02336 Iteration 1 RMS(Cart)= 0.00007138 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81081 0.00002 0.00008 -0.00001 0.00008 2.81089 R2 2.78435 0.00001 0.00000 0.00000 -0.00001 2.78434 R3 2.53893 0.00007 0.00009 0.00000 0.00009 2.53902 R4 2.78436 -0.00001 -0.00002 0.00000 -0.00002 2.78434 R5 2.53916 -0.00010 -0.00012 -0.00002 -0.00014 2.53902 R6 2.54501 -0.00002 -0.00001 0.00000 -0.00001 2.54500 R7 2.05990 -0.00001 -0.00002 -0.00001 -0.00002 2.05987 R8 2.75559 -0.00001 -0.00004 0.00001 -0.00003 2.75556 R9 2.05730 0.00000 0.00002 0.00000 0.00002 2.05732 R10 2.54501 -0.00001 -0.00001 0.00000 -0.00001 2.54500 R11 2.05730 0.00000 0.00002 0.00000 0.00002 2.05732 R12 2.05990 -0.00001 -0.00001 -0.00001 -0.00002 2.05987 R13 2.04090 -0.00002 -0.00007 -0.00001 -0.00008 2.04082 R14 2.04001 -0.00002 0.00003 -0.00005 -0.00002 2.03999 R15 2.04089 -0.00001 -0.00006 -0.00001 -0.00007 2.04082 R16 2.04000 -0.00001 0.00003 -0.00004 -0.00001 2.03999 A1 2.04475 -0.00001 -0.00002 0.00002 0.00000 2.04475 A2 2.14232 0.00000 0.00000 -0.00001 -0.00001 2.14231 A3 2.09611 0.00000 0.00003 -0.00002 0.00001 2.09612 A4 2.04473 0.00001 0.00000 0.00003 0.00002 2.04475 A5 2.14232 0.00000 -0.00001 -0.00001 -0.00002 2.14231 A6 2.09613 -0.00001 0.00001 -0.00002 0.00000 2.09612 A7 2.13226 -0.00001 0.00000 -0.00005 -0.00005 2.13221 A8 2.03041 0.00001 0.00007 0.00001 0.00008 2.03049 A9 2.12051 0.00000 -0.00007 0.00004 -0.00003 2.12048 A10 2.10618 0.00001 0.00001 0.00002 0.00004 2.10622 A11 2.12942 0.00000 -0.00005 0.00003 -0.00002 2.12940 A12 2.04758 -0.00001 0.00004 -0.00005 -0.00002 2.04756 A13 2.10618 0.00001 0.00001 0.00002 0.00004 2.10622 A14 2.04758 -0.00001 0.00003 -0.00005 -0.00002 2.04756 A15 2.12942 0.00000 -0.00005 0.00003 -0.00002 2.12940 A16 2.13226 -0.00001 0.00000 -0.00005 -0.00005 2.13221 A17 2.03041 0.00001 0.00007 0.00001 0.00008 2.03049 A18 2.12051 0.00000 -0.00007 0.00004 -0.00003 2.12048 A19 2.15855 0.00001 0.00010 0.00002 0.00011 2.15866 A20 2.15347 -0.00001 -0.00007 0.00001 -0.00006 2.15340 A21 1.97117 0.00000 -0.00002 -0.00002 -0.00005 1.97112 A22 2.15854 0.00001 0.00010 0.00002 0.00012 2.15866 A23 2.15346 0.00000 -0.00006 0.00001 -0.00005 2.15341 A24 1.97118 -0.00001 -0.00004 -0.00002 -0.00006 1.97112 D1 -0.00020 0.00000 0.00000 0.00001 0.00001 -0.00020 D2 3.14138 0.00000 0.00000 0.00000 0.00000 3.14137 D3 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D4 -0.00023 0.00000 0.00000 -0.00001 0.00000 -0.00024 D5 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D6 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D7 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D8 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D9 -0.00012 0.00000 0.00002 0.00009 0.00011 -0.00001 D10 3.14150 0.00000 0.00007 0.00001 0.00008 3.14159 D11 3.14146 0.00000 0.00002 0.00008 0.00010 3.14156 D12 -0.00011 0.00000 0.00007 0.00000 0.00008 -0.00003 D13 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D14 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D15 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D16 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D17 0.00007 0.00000 -0.00011 0.00004 -0.00007 0.00000 D18 -3.14148 0.00000 -0.00014 0.00003 -0.00011 -3.14159 D19 -3.14153 0.00000 -0.00011 0.00003 -0.00008 3.14157 D20 0.00010 0.00000 -0.00014 0.00002 -0.00012 -0.00002 D21 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D22 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D26 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D27 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D28 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 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 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000256 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-1.867030D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4874 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,13) 1.3435 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3437 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3468 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0901 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4582 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0887 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,12) 1.08 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0795 -DE/DX = 0.0 ! ! R15 R(13,14) 1.08 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1557 -DE/DX = 0.0 ! ! A2 A(2,1,13) 122.7458 -DE/DX = 0.0 ! ! A3 A(6,1,13) 120.0985 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1545 -DE/DX = 0.0 ! ! A5 A(1,2,11) 122.7461 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.0994 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1697 -DE/DX = 0.0 ! ! A8 A(2,3,7) 116.3342 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4962 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6754 -DE/DX = 0.0 ! ! A11 A(3,4,8) 122.0068 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.3178 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6753 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.3179 -DE/DX = 0.0 ! ! A15 A(6,5,9) 122.0068 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1694 -DE/DX = 0.0 ! ! A17 A(1,6,10) 116.3342 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4964 -DE/DX = 0.0 ! ! A19 A(2,11,12) 123.6756 -DE/DX = 0.0 ! ! A20 A(2,11,16) 123.3846 -DE/DX = 0.0 ! ! A21 A(12,11,16) 112.9398 -DE/DX = 0.0 ! ! A22 A(1,13,14) 123.6755 -DE/DX = 0.0 ! ! A23 A(1,13,15) 123.3842 -DE/DX = 0.0 ! ! A24 A(14,13,15) 112.9404 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0117 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 179.9876 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 179.9873 -DE/DX = 0.0 ! ! D4 D(13,1,2,11) -0.0134 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0082 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9925 -DE/DX = 0.0 ! ! D7 D(13,1,6,5) -179.9909 -DE/DX = 0.0 ! ! D8 D(13,1,6,10) 0.0085 -DE/DX = 0.0 ! ! D9 D(2,1,13,14) -0.0067 -DE/DX = 0.0 ! ! D10 D(2,1,13,15) 179.995 -DE/DX = 0.0 ! ! D11 D(6,1,13,14) 179.9923 -DE/DX = 0.0 ! ! D12 D(6,1,13,15) -0.0061 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0084 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) -179.9925 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) -179.9909 -DE/DX = 0.0 ! ! D16 D(11,2,3,7) 0.0082 -DE/DX = 0.0 ! ! D17 D(1,2,11,12) 0.0042 -DE/DX = 0.0 ! ! D18 D(1,2,11,16) -179.9935 -DE/DX = 0.0 ! ! D19 D(3,2,11,12) 180.0034 -DE/DX = 0.0 ! ! D20 D(3,2,11,16) 0.0057 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.0007 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) 179.9991 -DE/DX = 0.0 ! ! D23 D(7,3,4,5) -179.9998 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) 0.0001 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0035 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 179.9966 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) 179.9966 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) -0.0033 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0005 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) -179.9998 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9994 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.397450 -1.070732 -0.000032 2 6 0 -5.910031 -1.070754 -0.000068 3 6 0 -5.237554 0.240255 -0.000071 4 6 0 -5.924627 1.398571 0.000124 5 6 0 -7.382824 1.398581 0.000334 6 6 0 -8.069912 0.240275 0.000265 7 1 0 -4.147615 0.224632 -0.000226 8 1 0 -5.424998 2.365828 0.000135 9 1 0 -7.882440 2.365845 0.000544 10 1 0 -9.159851 0.224662 0.000415 11 6 0 -5.183235 -2.200891 -0.000083 12 1 0 -5.615250 -3.190717 -0.000135 13 6 0 -8.124207 -2.200748 -0.000277 14 1 0 -7.692215 -3.190579 -0.000621 15 1 0 -9.203660 -2.212759 -0.000174 16 1 0 -4.103777 -2.212937 -0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487419 0.000000 3 C 2.526626 1.473421 0.000000 4 C 2.875180 2.469368 1.346761 0.000000 5 C 2.469356 2.875193 2.438012 1.458197 0.000000 6 C 1.473413 2.526635 2.832358 2.438010 1.346760 7 H 3.498485 2.187267 1.090051 2.129766 3.441618 8 H 3.962387 3.470642 2.133822 1.088676 2.183724 9 H 3.470631 3.962399 3.393163 2.183724 1.088676 10 H 2.187259 3.498490 3.922328 3.441618 2.129768 11 C 2.485962 1.343668 2.441750 3.675022 4.218340 12 H 2.769580 2.140360 3.451699 4.599704 4.917924 13 C 1.343544 2.485852 3.780378 4.218204 3.674890 14 H 2.140243 2.769447 4.218528 4.917790 4.599578 15 H 2.136966 3.485996 4.663398 4.877885 4.044406 16 H 3.486103 2.137086 2.702518 4.044562 4.878034 6 7 8 9 10 6 C 0.000000 7 H 3.922328 0.000000 8 H 3.393161 2.493276 0.000000 9 H 2.133821 4.305080 2.457442 0.000000 10 H 1.090051 5.012236 4.305080 2.493280 0.000000 11 C 3.780502 2.637361 4.573114 5.304789 4.657981 12 H 4.218658 3.717333 5.559801 6.001294 4.922297 13 C 2.441627 4.657869 5.304653 4.572988 2.637266 14 H 3.451582 4.922180 6.001161 5.559680 3.717234 15 H 2.702363 5.612884 5.936476 4.765421 2.437815 16 H 4.663526 2.437964 4.765576 5.936627 5.613000 11 12 13 14 15 11 C 0.000000 12 H 1.079997 0.000000 13 C 2.940972 2.697203 0.000000 14 H 2.697121 2.076965 1.079992 0.000000 15 H 4.020443 3.719286 1.079520 1.800166 0.000000 16 H 1.079525 1.800168 4.020448 3.719229 5.099883 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.620346 -0.743765 0.000052 2 6 0 -0.620473 0.743654 0.000088 3 6 0 0.690488 1.416224 0.000091 4 6 0 1.848853 0.729233 -0.000105 5 6 0 1.848966 -0.728964 -0.000315 6 6 0 0.690709 -1.416134 -0.000245 7 1 0 0.674789 2.506162 0.000245 8 1 0 2.816075 1.228930 -0.000116 9 1 0 2.816266 -1.228511 -0.000525 10 1 0 0.675173 -2.506074 -0.000396 11 6 0 -1.750661 1.470371 0.000102 12 1 0 -2.740457 1.038286 0.000155 13 6 0 -1.750310 -1.470601 0.000296 14 1 0 -2.740172 -1.038679 0.000640 15 1 0 -1.762245 -2.550055 0.000194 16 1 0 -1.762784 2.549827 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180618 2.3557380 1.3600974 ********************************************************************** 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) Virtual (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 -- -1.08632 -1.00942 -0.98689 -0.89954 -0.83293 Alpha occ. eigenvalues -- -0.76412 -0.71656 -0.62562 -0.60220 -0.58932 Alpha occ. eigenvalues -- -0.52461 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19248 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22519 0.22715 0.23028 0.23121 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937902 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937905 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138141 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138143 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169429 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849266 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853872 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849266 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.365991 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841800 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.366010 0.000000 0.000000 0.000000 14 H 0.000000 0.841791 0.000000 0.000000 15 H 0.000000 0.000000 0.843588 0.000000 16 H 0.000000 0.000000 0.000000 0.843595 Mulliken charges: 1 1 C 0.062098 2 C 0.062095 3 C -0.169431 4 C -0.138141 5 C -0.138143 6 C -0.169429 7 H 0.150734 8 H 0.146128 9 H 0.146128 10 H 0.150734 11 C -0.365991 12 H 0.158200 13 C -0.366010 14 H 0.158209 15 H 0.156412 16 H 0.156405 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062098 2 C 0.062095 3 C -0.018697 4 C 0.007987 5 C 0.007985 6 C -0.018695 11 C -0.051386 13 C -0.051389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2466 Y= 0.0000 Z= 0.0000 Tot= 0.2466 N-N= 1.866667954224D+02 E-N=-3.231308441580D+02 KE=-2.480815447939D+01 1|1| IMPERIAL COLLEGE-CHWS-113|FOpt|RPM6|ZDO|C8H8|LB3714|15-Mar-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-7.3974500634,-1.0707320063,-0.0000324866|C,-5.910031 2267,-1.070753977,-0.000068371|C,-5.2375541175,0.2402549539,-0.0000713 397|C,-5.9246271161,1.3985705709,0.0001240246|C,-7.382824169,1.3985809 912,0.0003338956|C,-8.069911878,0.2402752713,0.0002646321|H,-4.1476150 748,0.2246323096,-0.0002259471|H,-5.4249984311,2.3658280451,0.00013512 63|H,-7.8824401156,2.365844954,0.0005441932|H,-9.1598508438,0.22466197 56,0.000415322|C,-5.1832346684,-2.2008910824,-0.0000825495|H,-5.615249 9279,-3.1907171876,-0.0001353356|C,-8.1242065256,-2.2007477695,-0.0002 767391|H,-7.6922147287,-3.1905792069,-0.0006209521|H,-9.2036601737,-2. 2127594173,-0.0001744154|H,-4.1037773098,-2.2129371845,-0.0000069978|| Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=4.450e-009|RMSF=2 .404e-005|Dipole=-0.0000124,0.09702,0.000013|PG=C01 [X(C8H8)]||@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 15 12:47:24 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\lb3714_xylene_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-7.3974500634,-1.0707320063,-0.0000324866 C,0,-5.9100312267,-1.070753977,-0.000068371 C,0,-5.2375541175,0.2402549539,-0.0000713397 C,0,-5.9246271161,1.3985705709,0.0001240246 C,0,-7.382824169,1.3985809912,0.0003338956 C,0,-8.069911878,0.2402752713,0.0002646321 H,0,-4.1476150748,0.2246323096,-0.0002259471 H,0,-5.4249984311,2.3658280451,0.0001351263 H,0,-7.8824401156,2.365844954,0.0005441932 H,0,-9.1598508438,0.2246619756,0.000415322 C,0,-5.1832346684,-2.2008910824,-0.0000825495 H,0,-5.6152499279,-3.1907171876,-0.0001353356 C,0,-8.1242065256,-2.2007477695,-0.0002767391 H,0,-7.6922147287,-3.1905792069,-0.0006209521 H,0,-9.2036601737,-2.2127594173,-0.0001744154 H,0,-4.1037773098,-2.2129371845,-0.0000069978 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4874 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4734 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.3435 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3437 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3468 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4582 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0887 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.08 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.08 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.1557 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 122.7458 calculate D2E/DX2 analytically ! ! A3 A(6,1,13) 120.0985 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1545 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 122.7461 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.0994 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.1697 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 116.3342 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4962 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6754 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 122.0068 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.3178 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6753 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.3179 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 122.0068 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.1694 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 116.3342 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.4964 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 123.6756 calculate D2E/DX2 analytically ! ! A20 A(2,11,16) 123.3846 calculate D2E/DX2 analytically ! ! A21 A(12,11,16) 112.9398 calculate D2E/DX2 analytically ! ! A22 A(1,13,14) 123.6755 calculate D2E/DX2 analytically ! ! A23 A(1,13,15) 123.3842 calculate D2E/DX2 analytically ! ! A24 A(14,13,15) 112.9404 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0117 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 179.9876 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) 179.9873 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,11) -0.0134 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0082 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9925 calculate D2E/DX2 analytically ! ! D7 D(13,1,6,5) -179.9909 calculate D2E/DX2 analytically ! ! D8 D(13,1,6,10) 0.0085 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,14) -0.0067 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,15) 179.995 calculate D2E/DX2 analytically ! ! D11 D(6,1,13,14) 179.9923 calculate D2E/DX2 analytically ! ! D12 D(6,1,13,15) -0.0061 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0084 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) -179.9925 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,4) -179.9909 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,7) 0.0082 calculate D2E/DX2 analytically ! ! D17 D(1,2,11,12) 0.0042 calculate D2E/DX2 analytically ! ! D18 D(1,2,11,16) -179.9935 calculate D2E/DX2 analytically ! ! D19 D(3,2,11,12) -179.9966 calculate D2E/DX2 analytically ! ! D20 D(3,2,11,16) 0.0057 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -0.0007 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,8) 179.9991 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,5) -179.9998 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,8) 0.0001 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.0035 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) 179.9966 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) 179.9966 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) -0.0033 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0005 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) -179.9998 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 179.9994 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) 0.0001 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 -7.397450 -1.070732 -0.000032 2 6 0 -5.910031 -1.070754 -0.000068 3 6 0 -5.237554 0.240255 -0.000071 4 6 0 -5.924627 1.398571 0.000124 5 6 0 -7.382824 1.398581 0.000334 6 6 0 -8.069912 0.240275 0.000265 7 1 0 -4.147615 0.224632 -0.000226 8 1 0 -5.424998 2.365828 0.000135 9 1 0 -7.882440 2.365845 0.000544 10 1 0 -9.159851 0.224662 0.000415 11 6 0 -5.183235 -2.200891 -0.000083 12 1 0 -5.615250 -3.190717 -0.000135 13 6 0 -8.124207 -2.200748 -0.000277 14 1 0 -7.692215 -3.190579 -0.000621 15 1 0 -9.203660 -2.212759 -0.000174 16 1 0 -4.103777 -2.212937 -0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487419 0.000000 3 C 2.526626 1.473421 0.000000 4 C 2.875180 2.469368 1.346761 0.000000 5 C 2.469356 2.875193 2.438012 1.458197 0.000000 6 C 1.473413 2.526635 2.832358 2.438010 1.346760 7 H 3.498485 2.187267 1.090051 2.129766 3.441618 8 H 3.962387 3.470642 2.133822 1.088676 2.183724 9 H 3.470631 3.962399 3.393163 2.183724 1.088676 10 H 2.187259 3.498490 3.922328 3.441618 2.129768 11 C 2.485962 1.343668 2.441750 3.675022 4.218340 12 H 2.769580 2.140360 3.451699 4.599704 4.917924 13 C 1.343544 2.485852 3.780378 4.218204 3.674890 14 H 2.140243 2.769447 4.218528 4.917790 4.599578 15 H 2.136966 3.485996 4.663398 4.877885 4.044406 16 H 3.486103 2.137086 2.702518 4.044562 4.878034 6 7 8 9 10 6 C 0.000000 7 H 3.922328 0.000000 8 H 3.393161 2.493276 0.000000 9 H 2.133821 4.305080 2.457442 0.000000 10 H 1.090051 5.012236 4.305080 2.493280 0.000000 11 C 3.780502 2.637361 4.573114 5.304789 4.657981 12 H 4.218658 3.717333 5.559801 6.001294 4.922297 13 C 2.441627 4.657869 5.304653 4.572988 2.637266 14 H 3.451582 4.922180 6.001161 5.559680 3.717234 15 H 2.702363 5.612884 5.936476 4.765421 2.437815 16 H 4.663526 2.437964 4.765576 5.936627 5.613000 11 12 13 14 15 11 C 0.000000 12 H 1.079997 0.000000 13 C 2.940972 2.697203 0.000000 14 H 2.697121 2.076965 1.079992 0.000000 15 H 4.020443 3.719286 1.079520 1.800166 0.000000 16 H 1.079525 1.800168 4.020448 3.719229 5.099883 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.620346 -0.743765 0.000052 2 6 0 -0.620473 0.743654 0.000088 3 6 0 0.690488 1.416224 0.000091 4 6 0 1.848853 0.729233 -0.000105 5 6 0 1.848966 -0.728964 -0.000315 6 6 0 0.690709 -1.416134 -0.000245 7 1 0 0.674789 2.506162 0.000245 8 1 0 2.816075 1.228930 -0.000116 9 1 0 2.816266 -1.228511 -0.000525 10 1 0 0.675173 -2.506074 -0.000396 11 6 0 -1.750661 1.470371 0.000102 12 1 0 -2.740457 1.038286 0.000155 13 6 0 -1.750310 -1.470601 0.000296 14 1 0 -2.740172 -1.038679 0.000640 15 1 0 -1.762245 -2.550055 0.000194 16 1 0 -1.762784 2.549827 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180618 2.3557380 1.3600974 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6667954224 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\lb3714_xylene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872904992104E-01 A.U. after 2 cycles NFock= 1 Conv=0.97D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=5.00D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.92D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.86D-09 Max=4.17D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 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) Virtual (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 -- -1.08632 -1.00942 -0.98689 -0.89954 -0.83293 Alpha occ. eigenvalues -- -0.76412 -0.71656 -0.62562 -0.60220 -0.58932 Alpha occ. eigenvalues -- -0.52461 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19248 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22519 0.22715 0.23028 0.23121 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937901 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937905 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138141 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138143 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169429 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849266 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853872 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849266 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.365991 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841800 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.366010 0.000000 0.000000 0.000000 14 H 0.000000 0.841791 0.000000 0.000000 15 H 0.000000 0.000000 0.843588 0.000000 16 H 0.000000 0.000000 0.000000 0.843595 Mulliken charges: 1 1 C 0.062099 2 C 0.062095 3 C -0.169431 4 C -0.138141 5 C -0.138143 6 C -0.169429 7 H 0.150734 8 H 0.146128 9 H 0.146128 10 H 0.150734 11 C -0.365991 12 H 0.158200 13 C -0.366010 14 H 0.158209 15 H 0.156412 16 H 0.156405 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062099 2 C 0.062095 3 C -0.018697 4 C 0.007987 5 C 0.007985 6 C -0.018695 11 C -0.051386 13 C -0.051389 APT charges: 1 1 C 0.072240 2 C 0.072196 3 C -0.193714 4 C -0.153137 5 C -0.153130 6 C -0.193719 7 H 0.172871 8 H 0.178366 9 H 0.178365 10 H 0.172877 11 C -0.463289 12 H 0.165527 13 C -0.463312 14 H 0.165526 15 H 0.221145 16 H 0.221140 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072240 2 C 0.072196 3 C -0.020843 4 C 0.025229 5 C 0.025235 6 C -0.020842 11 C -0.076622 13 C -0.076642 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2466 Y= 0.0000 Z= 0.0000 Tot= 0.2466 N-N= 1.866667954224D+02 E-N=-3.231308441594D+02 KE=-2.480815447909D+01 Exact polarizability: 107.322 -0.006 101.903 -0.011 0.001 13.023 Approx polarizability: 84.771 -0.002 65.484 -0.009 0.001 8.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.9984 -0.1780 -0.0031 0.1469 2.2115 3.6253 Low frequencies --- 7.2511 194.4910 337.1757 Diagonal vibrational polarizability: 2.6904287 2.6603144 10.8001016 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 -- 6.5040 194.4910 337.1757 Red. masses -- 3.1295 3.1732 2.5158 Frc consts -- 0.0001 0.0707 0.1685 IR Inten -- 0.0000 0.8180 0.0687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.15 -0.06 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.15 -0.06 0.00 0.00 3 6 0.00 0.00 0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 4 6 0.00 0.00 0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 5 6 0.00 0.00 -0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 6 6 0.00 0.00 -0.18 0.00 0.00 0.18 -0.03 0.03 0.00 7 1 0.00 0.00 0.35 0.00 0.00 0.40 -0.02 -0.03 0.00 8 1 0.00 0.00 0.24 0.00 0.00 -0.34 -0.03 0.01 0.00 9 1 0.00 0.00 -0.24 0.00 0.00 -0.34 -0.03 -0.01 0.00 10 1 0.00 0.00 -0.35 0.00 0.00 0.40 -0.02 0.03 0.00 11 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.09 0.23 0.00 12 1 0.00 0.00 -0.41 0.00 0.00 -0.28 -0.01 0.49 0.00 13 6 0.00 0.00 0.23 0.00 0.00 -0.13 0.09 -0.23 0.00 14 1 0.00 0.00 0.41 0.00 0.00 -0.28 -0.01 -0.49 0.00 15 1 0.00 0.00 0.25 0.00 0.00 -0.22 0.36 -0.24 0.00 16 1 0.00 0.00 -0.25 0.00 0.00 -0.22 0.36 0.24 0.00 4 5 6 A A A Frequencies -- 386.3381 411.0245 419.8831 Red. masses -- 2.0945 2.2764 2.9218 Frc consts -- 0.1842 0.2266 0.3035 IR Inten -- 0.0000 9.3316 2.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.20 0.02 0.19 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.20 -0.02 0.19 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.07 0.02 0.00 4 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 5 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 7 1 0.00 0.00 -0.10 0.00 0.00 -0.45 0.22 0.02 0.00 8 1 0.00 0.00 0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 9 1 0.00 0.00 -0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 10 1 0.00 0.00 0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 11 6 0.00 0.00 0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 12 1 0.00 0.00 0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 13 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 14 1 0.00 0.00 -0.30 0.00 0.00 0.13 0.06 -0.32 0.00 15 1 0.00 0.00 0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 16 1 0.00 0.00 -0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 7 8 9 A A A Frequencies -- 473.5397 553.9619 576.6052 Red. masses -- 4.7275 6.8550 1.0730 Frc consts -- 0.6246 1.2394 0.2102 IR Inten -- 0.4041 0.8628 12.3049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.01 0.00 0.17 -0.02 0.00 0.00 0.00 -0.05 2 6 0.19 -0.01 0.00 0.17 0.02 0.00 0.00 0.00 -0.05 3 6 0.18 0.11 0.00 -0.05 0.36 0.00 0.00 0.00 0.02 4 6 0.17 0.12 0.00 -0.29 0.02 0.00 0.00 0.00 -0.01 5 6 -0.17 0.12 0.00 -0.29 -0.02 0.00 0.00 0.00 -0.01 6 6 -0.18 0.11 0.00 -0.05 -0.36 0.00 0.00 0.00 0.02 7 1 0.08 0.11 0.00 -0.04 0.33 0.00 0.00 0.00 0.25 8 1 0.24 -0.04 0.00 -0.16 -0.20 0.00 0.00 0.00 0.11 9 1 -0.24 -0.04 0.00 -0.16 0.20 0.00 0.00 0.00 0.11 10 1 -0.08 0.11 0.00 -0.04 -0.33 0.00 0.00 0.00 0.25 11 6 0.11 -0.17 0.00 0.16 -0.02 0.00 0.00 0.00 0.01 12 1 0.20 -0.40 0.00 0.17 -0.03 0.00 0.00 0.00 0.48 13 6 -0.11 -0.17 0.00 0.16 0.02 0.00 0.00 0.00 0.01 14 1 -0.20 -0.40 0.00 0.17 0.03 0.00 0.00 0.00 0.48 15 1 0.13 -0.18 0.00 0.16 0.02 0.00 0.00 0.00 -0.44 16 1 -0.13 -0.18 0.00 0.16 -0.02 0.00 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 595.1302 707.7587 805.4866 Red. masses -- 1.1189 2.6653 1.2630 Frc consts -- 0.2335 0.7866 0.4828 IR Inten -- 0.0000 0.0000 73.0271 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 2 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 3 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 4 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 5 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 6 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 7 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 8 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 9 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 10 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 13 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 14 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 15 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 16 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6125 836.7080 895.7996 Red. masses -- 5.9977 3.4519 1.5248 Frc consts -- 2.3623 1.4238 0.7209 IR Inten -- 1.9294 0.7521 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.00 -0.05 -0.16 0.00 0.00 0.00 -0.08 2 6 -0.13 -0.01 0.00 -0.05 0.16 0.00 0.00 0.00 0.08 3 6 0.07 -0.23 0.00 0.12 0.16 0.00 0.00 0.00 -0.10 4 6 0.31 0.17 0.00 0.06 0.02 0.00 0.00 0.00 -0.08 5 6 -0.31 0.17 0.00 0.06 -0.02 0.00 0.00 0.00 0.08 6 6 -0.07 -0.23 0.00 0.12 -0.16 0.00 0.00 0.00 0.10 7 1 -0.09 -0.21 0.00 0.26 0.15 0.00 0.00 0.00 0.56 8 1 0.34 0.05 0.00 0.14 -0.11 0.00 0.00 0.00 0.39 9 1 -0.34 0.05 0.00 0.14 0.11 0.00 0.00 0.00 -0.39 10 1 0.09 -0.21 0.00 0.26 -0.15 0.00 0.00 0.00 -0.56 11 6 -0.15 0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 12 1 -0.22 0.23 0.00 -0.03 -0.11 0.00 0.00 0.00 -0.10 13 6 0.15 0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 14 1 0.22 0.23 0.00 -0.03 0.11 0.00 0.00 0.00 0.10 15 1 0.02 0.06 0.00 -0.49 -0.13 0.00 0.00 0.00 0.06 16 1 -0.02 0.07 0.00 -0.49 0.13 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 951.5431 954.2438 958.9307 Red. masses -- 1.5679 1.5647 1.4496 Frc consts -- 0.8364 0.8394 0.7854 IR Inten -- 5.9315 2.6733 0.0366 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 -0.02 2 6 0.03 0.01 0.00 0.03 0.02 0.00 0.00 0.00 -0.02 3 6 -0.05 -0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 0.11 4 6 -0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.08 5 6 -0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.08 6 6 -0.05 0.08 0.00 0.05 -0.10 0.00 0.00 0.00 0.11 7 1 -0.05 -0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 -0.54 8 1 -0.08 0.05 0.00 -0.08 0.17 0.00 0.00 0.00 0.42 9 1 -0.08 -0.05 0.00 0.08 0.17 0.00 0.00 0.00 0.42 10 1 -0.05 0.07 0.00 0.11 -0.08 0.00 0.00 0.00 -0.54 11 6 0.09 0.08 0.00 0.07 0.08 0.00 0.00 0.00 -0.01 12 1 0.27 -0.45 0.00 0.25 -0.42 0.00 0.00 0.00 0.10 13 6 0.09 -0.08 0.00 -0.07 0.08 0.00 0.00 0.00 -0.01 14 1 0.27 0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 0.10 15 1 -0.43 -0.04 0.00 0.43 0.04 0.00 0.00 0.00 0.02 16 1 -0.43 0.04 0.00 -0.43 0.04 0.00 0.00 0.00 0.02 19 20 21 A A A Frequencies -- 983.7627 1029.2795 1036.8675 Red. masses -- 1.6672 1.3926 1.3613 Frc consts -- 0.9506 0.8692 0.8623 IR Inten -- 0.0000 0.0006 187.9423 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.04 2 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.04 3 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 0.01 6 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 0.07 8 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 -0.01 9 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 10 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 0.07 11 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 0.49 13 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 14 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 0.49 15 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.1485 1163.6095 1194.5430 Red. masses -- 1.8781 1.4190 1.0639 Frc consts -- 1.3369 1.1320 0.8944 IR Inten -- 3.3461 16.1378 3.3859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 2 6 -0.01 -0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 3 6 -0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 4 6 0.09 0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.09 -0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 -0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 7 1 -0.58 0.06 0.00 0.31 -0.05 0.00 0.30 0.01 0.00 8 1 -0.03 0.34 0.00 -0.26 0.50 0.00 -0.29 0.56 0.00 9 1 -0.03 -0.34 0.00 0.26 0.50 0.00 -0.29 -0.56 0.00 10 1 -0.58 -0.06 0.00 -0.31 -0.05 0.00 0.30 -0.01 0.00 11 6 0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 12 1 0.03 -0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 13 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 14 1 0.03 0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 15 1 -0.07 -0.01 0.00 -0.23 -0.03 0.00 0.04 0.00 0.00 16 1 -0.07 0.01 0.00 0.23 -0.03 0.00 0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.1065 1314.9888 1330.1436 Red. masses -- 1.3564 1.2505 1.1720 Frc consts -- 1.2851 1.2740 1.2218 IR Inten -- 0.0111 7.3916 33.1776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.00 0.00 -0.05 0.00 0.06 -0.02 0.00 2 6 0.07 0.09 0.00 0.00 -0.05 0.00 0.06 0.02 0.00 3 6 -0.01 -0.03 0.00 0.07 0.04 0.00 0.02 -0.02 0.00 4 6 0.00 -0.02 0.00 0.01 -0.05 0.00 -0.02 -0.05 0.00 5 6 0.00 -0.02 0.00 -0.01 -0.05 0.00 -0.02 0.05 0.00 6 6 0.01 -0.03 0.00 -0.07 0.04 0.00 0.02 0.02 0.00 7 1 -0.67 -0.04 0.00 -0.16 0.02 0.00 -0.21 -0.02 0.00 8 1 0.00 -0.04 0.00 -0.17 0.33 0.00 -0.06 0.04 0.00 9 1 0.00 -0.04 0.00 0.17 0.33 0.00 -0.06 -0.04 0.00 10 1 0.67 -0.04 0.00 0.16 0.02 0.00 -0.21 0.02 0.00 11 6 -0.01 -0.04 0.00 0.01 0.00 0.00 0.02 -0.02 0.00 12 1 -0.04 0.08 0.00 -0.14 0.34 0.00 -0.18 0.46 0.00 13 6 0.01 -0.04 0.00 -0.01 0.00 0.00 0.02 0.02 0.00 14 1 0.04 0.08 0.00 0.14 0.34 0.00 -0.18 -0.46 0.00 15 1 -0.14 -0.02 0.00 0.43 -0.01 0.00 -0.44 0.02 0.00 16 1 0.14 -0.02 0.00 -0.43 -0.01 0.00 -0.44 -0.02 0.00 28 29 30 A A A Frequencies -- 1354.6668 1378.1569 1414.9520 Red. masses -- 1.5148 1.7717 6.0158 Frc consts -- 1.6379 1.9826 7.0962 IR Inten -- 2.0728 4.0577 23.3532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 2 6 0.07 0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 3 6 -0.08 -0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 4 6 -0.03 0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 5 6 0.03 0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 6 6 0.08 -0.05 0.00 -0.07 -0.01 0.00 0.19 -0.13 0.00 7 1 0.20 -0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 8 1 0.15 -0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 9 1 -0.15 -0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 10 1 -0.20 -0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 11 6 0.04 -0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 12 1 -0.15 0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 13 6 -0.04 -0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 14 1 0.15 0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 15 1 0.34 -0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 16 1 -0.34 -0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 31 32 33 A A A Frequencies -- 1715.7028 1748.3529 1748.7755 Red. masses -- 10.1083 9.6215 9.5751 Frc consts -- 17.5313 17.3281 17.2529 IR Inten -- 0.3036 1.1507 1.0762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.08 0.00 0.06 0.11 0.00 0.47 0.34 0.00 2 6 -0.14 0.08 0.00 0.48 -0.35 0.00 -0.01 -0.06 0.00 3 6 0.40 -0.18 0.00 0.20 -0.12 0.00 -0.12 0.04 0.00 4 6 -0.31 0.30 0.00 -0.24 0.17 0.00 0.12 -0.04 0.00 5 6 -0.31 -0.30 0.00 0.08 0.01 0.00 -0.26 -0.18 0.00 6 6 0.40 0.18 0.00 -0.08 -0.02 0.00 0.22 0.13 0.00 7 1 -0.04 -0.16 0.00 0.11 -0.12 0.00 0.05 0.04 0.00 8 1 -0.22 0.05 0.00 -0.09 -0.12 0.00 -0.02 0.14 0.00 9 1 -0.22 -0.05 0.00 -0.04 -0.12 0.00 -0.09 0.15 0.00 10 1 -0.04 0.16 0.00 0.06 -0.01 0.00 0.10 0.13 0.00 11 6 0.07 -0.06 0.00 -0.42 0.27 0.00 0.01 0.00 0.00 12 1 0.03 0.01 0.00 -0.24 -0.13 0.00 0.01 0.01 0.00 13 6 0.07 0.06 0.00 -0.05 -0.05 0.00 -0.41 -0.26 0.00 14 1 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.24 0.13 0.00 15 1 0.01 0.06 0.00 -0.04 -0.04 0.00 0.01 -0.25 0.00 16 1 0.01 -0.06 0.00 0.00 0.26 0.00 -0.04 -0.01 0.00 34 35 36 A A A Frequencies -- 1765.9676 2726.8561 2726.9494 Red. masses -- 9.7943 1.0955 1.0943 Frc consts -- 17.9965 4.7995 4.7943 IR Inten -- 0.0372 42.5287 37.9864 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.29 0.11 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.35 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.35 -0.14 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.10 -0.15 0.00 0.00 0.09 0.00 0.00 0.07 0.00 8 1 -0.04 -0.20 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 9 1 0.03 -0.20 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 10 1 0.11 -0.15 0.00 0.00 -0.04 0.00 0.00 0.10 0.00 11 6 0.18 -0.12 0.00 0.04 0.06 0.00 0.02 0.03 0.00 12 1 0.10 0.04 0.00 -0.61 -0.22 0.00 -0.33 -0.12 0.00 13 6 -0.19 -0.12 0.00 0.03 -0.04 0.00 -0.04 0.06 0.00 14 1 -0.10 0.05 0.00 -0.34 0.12 0.00 0.60 -0.22 0.00 15 1 0.02 -0.13 0.00 0.03 0.32 0.00 -0.05 -0.58 0.00 16 1 -0.02 -0.12 0.00 0.05 -0.57 0.00 0.03 -0.32 0.00 37 38 39 A A A Frequencies -- 2744.9566 2748.5588 2755.6050 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7593 4.8019 IR Inten -- 97.2559 38.7687 97.4400 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 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 4 6 0.03 0.01 0.00 0.03 0.01 0.00 -0.04 -0.02 0.00 5 6 -0.03 0.01 0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 6 6 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 7 1 -0.01 0.54 0.00 -0.01 0.60 0.00 -0.01 0.44 0.00 8 1 -0.39 -0.20 0.00 -0.32 -0.16 0.00 0.49 0.25 0.00 9 1 0.39 -0.20 0.00 -0.32 0.16 0.00 -0.49 0.25 0.00 10 1 0.01 0.54 0.00 -0.01 -0.61 0.00 0.01 0.44 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 0.02 0.00 0.06 0.02 0.00 0.05 0.02 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 0.02 0.00 0.06 -0.02 0.00 -0.05 0.02 0.00 15 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 16 1 -0.01 0.06 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 2764.4322 2781.7885 2788.5508 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8636 4.8072 4.8315 IR Inten -- 191.0109 239.0111 115.0418 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 0.00 0.00 0.00 0.01 0.00 4 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 8 1 0.54 0.27 0.00 -0.03 -0.02 0.00 -0.06 -0.03 0.00 9 1 0.54 -0.27 0.00 0.03 -0.02 0.00 -0.06 0.03 0.00 10 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 11 6 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.04 0.03 0.00 12 1 0.07 0.03 0.00 0.43 0.19 0.00 0.42 0.18 0.00 13 6 -0.01 0.00 0.00 0.04 0.03 0.00 -0.04 -0.03 0.00 14 1 0.07 -0.03 0.00 -0.43 0.19 0.00 0.42 -0.18 0.00 15 1 0.00 0.06 0.00 -0.01 -0.52 0.00 0.01 0.53 0.00 16 1 0.00 -0.06 0.00 0.01 -0.53 0.00 0.01 -0.52 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.81621 766.104381326.92059 X 1.00000 0.00000 0.00011 Y 0.00000 1.00000 -0.00004 Z -0.00011 0.00004 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) 0.15444 0.11306 0.06527 Rotational constants (GHZ): 3.21806 2.35574 1.36010 Zero-point vibrational energy 325787.7 (Joules/Mol) 77.86514 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 9.36 279.83 485.12 555.85 591.37 (Kelvin) 604.12 681.32 797.03 829.61 856.26 1018.31 1158.91 1176.36 1203.83 1288.85 1369.06 1372.94 1379.69 1415.41 1480.90 1491.82 1581.43 1674.17 1718.68 1824.52 1891.97 1913.78 1949.06 1982.86 2035.80 2468.51 2515.49 2516.09 2540.83 3923.33 3923.47 3949.38 3954.56 3964.70 3977.40 4002.37 4012.10 Zero-point correction= 0.124086 (Hartree/Particle) Thermal correction to Energy= 0.131218 Thermal correction to Enthalpy= 0.132162 Thermal correction to Gibbs Free Energy= 0.090866 Sum of electronic and zero-point Energies= 0.211376 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178156 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.504 86.915 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.542 19.243 Vibration 1 0.593 1.987 8.866 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.225 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.892 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.160247D-41 -41.795210 -96.237028 Total V=0 0.190663D+16 15.280266 35.184113 Vib (Bot) 0.142092D-54 -54.847430 -126.290876 Vib (Bot) 1 0.318596D+02 1.503241 3.461340 Vib (Bot) 2 0.102735D+01 0.011718 0.026981 Vib (Bot) 3 0.551687D+00 -0.258307 -0.594774 Vib (Bot) 4 0.465914D+00 -0.331695 -0.763755 Vib (Bot) 5 0.430112D+00 -0.366419 -0.843710 Vib (Bot) 6 0.418224D+00 -0.378591 -0.871739 Vib (Bot) 7 0.355135D+00 -0.449607 -1.035258 Vib (Bot) 8 0.282213D+00 -0.549423 -1.265094 Vib (Bot) 9 0.265173D+00 -0.576471 -1.327374 Vib (Bot) 10 0.252159D+00 -0.598326 -1.377697 Vib (V=0) 0.169062D+03 2.228046 5.130265 Vib (V=0) 1 0.323636D+02 1.510056 3.477033 Vib (V=0) 2 0.164256D+01 0.215521 0.496256 Vib (V=0) 3 0.124455D+01 0.095013 0.218776 Vib (V=0) 4 0.118343D+01 0.073142 0.168416 Vib (V=0) 5 0.115954D+01 0.064287 0.148025 Vib (V=0) 6 0.115185D+01 0.061397 0.141371 Vib (V=0) 7 0.111329D+01 0.046607 0.107317 Vib (V=0) 8 0.107415D+01 0.031063 0.071526 Vib (V=0) 9 0.106597D+01 0.027743 0.063881 Vib (V=0) 10 0.105999D+01 0.025300 0.058255 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270286D+06 5.431823 12.507235 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017035 0.000050835 -0.000001797 2 6 0.000076313 -0.000061601 -0.000002643 3 6 0.000014683 -0.000003219 0.000002388 4 6 -0.000005374 -0.000022278 0.000000166 5 6 0.000004944 -0.000020669 -0.000000040 6 6 -0.000014746 0.000015345 0.000002417 7 1 -0.000008192 0.000005803 -0.000000220 8 1 -0.000000248 0.000003716 -0.000000278 9 1 0.000000414 0.000003932 -0.000000241 10 1 0.000007689 0.000006795 -0.000000150 11 6 -0.000051926 0.000062583 0.000002321 12 1 0.000013947 0.000018174 0.000001304 13 6 -0.000029046 -0.000066137 -0.000001689 14 1 -0.000015901 0.000006923 0.000002675 15 1 0.000012197 -0.000003679 -0.000001376 16 1 -0.000021788 0.000003476 -0.000002834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076313 RMS 0.000024039 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103175 RMS 0.000016574 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 --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02339 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08589 Eigenvalues --- 0.10410 0.10591 0.10776 0.10934 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15351 0.16556 Eigenvalues --- 0.18516 0.26235 0.26378 0.26899 0.26944 Eigenvalues --- 0.27528 0.27960 0.28032 0.28084 0.37886 Eigenvalues --- 0.38725 0.39902 0.42611 0.66339 0.71787 Eigenvalues --- 0.75010 0.76598 Angle between quadratic step and forces= 65.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013993 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81081 0.00002 0.00000 0.00007 0.00007 2.81089 R2 2.78435 0.00001 0.00000 0.00001 0.00001 2.78435 R3 2.53893 0.00007 0.00000 0.00009 0.00009 2.53902 R4 2.78436 -0.00001 0.00000 -0.00001 -0.00001 2.78435 R5 2.53916 -0.00010 0.00000 -0.00014 -0.00014 2.53902 R6 2.54501 -0.00002 0.00000 -0.00002 -0.00002 2.54499 R7 2.05990 -0.00001 0.00000 -0.00004 -0.00004 2.05986 R8 2.75559 -0.00001 0.00000 -0.00002 -0.00002 2.75557 R9 2.05730 0.00000 0.00000 0.00002 0.00002 2.05732 R10 2.54501 -0.00001 0.00000 -0.00002 -0.00002 2.54499 R11 2.05730 0.00000 0.00000 0.00002 0.00002 2.05732 R12 2.05990 -0.00001 0.00000 -0.00004 -0.00004 2.05986 R13 2.04090 -0.00002 0.00000 -0.00008 -0.00008 2.04082 R14 2.04001 -0.00002 0.00000 -0.00005 -0.00005 2.03996 R15 2.04089 -0.00001 0.00000 -0.00007 -0.00007 2.04082 R16 2.04000 -0.00001 0.00000 -0.00004 -0.00004 2.03996 A1 2.04475 -0.00001 0.00000 0.00001 0.00001 2.04476 A2 2.14232 0.00000 0.00000 -0.00001 -0.00001 2.14230 A3 2.09611 0.00000 0.00000 0.00000 0.00000 2.09612 A4 2.04473 0.00001 0.00000 0.00003 0.00003 2.04476 A5 2.14232 0.00000 0.00000 -0.00002 -0.00002 2.14230 A6 2.09613 -0.00001 0.00000 -0.00001 -0.00001 2.09612 A7 2.13226 -0.00001 0.00000 -0.00007 -0.00007 2.13219 A8 2.03041 0.00001 0.00000 0.00008 0.00008 2.03050 A9 2.12051 0.00000 0.00000 -0.00001 -0.00001 2.12050 A10 2.10618 0.00001 0.00000 0.00005 0.00005 2.10623 A11 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A12 2.04758 -0.00001 0.00000 -0.00005 -0.00005 2.04754 A13 2.10618 0.00001 0.00000 0.00005 0.00005 2.10623 A14 2.04758 -0.00001 0.00000 -0.00005 -0.00005 2.04754 A15 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A16 2.13226 -0.00001 0.00000 -0.00007 -0.00007 2.13219 A17 2.03041 0.00001 0.00000 0.00008 0.00008 2.03050 A18 2.12051 0.00000 0.00000 -0.00002 -0.00002 2.12050 A19 2.15855 0.00001 0.00000 0.00012 0.00012 2.15867 A20 2.15347 -0.00001 0.00000 -0.00005 -0.00005 2.15342 A21 1.97117 0.00000 0.00000 -0.00007 -0.00007 1.97110 A22 2.15854 0.00001 0.00000 0.00012 0.00012 2.15867 A23 2.15346 0.00000 0.00000 -0.00004 -0.00004 2.15342 A24 1.97118 -0.00001 0.00000 -0.00008 -0.00008 1.97110 D1 -0.00020 0.00000 0.00000 0.00016 0.00016 -0.00004 D2 3.14138 0.00000 0.00000 0.00017 0.00017 3.14154 D3 3.14137 0.00000 0.00000 0.00017 0.00017 3.14154 D4 -0.00023 0.00000 0.00000 0.00018 0.00018 -0.00005 D5 0.00014 0.00000 0.00000 -0.00011 -0.00011 0.00003 D6 -3.14146 0.00000 0.00000 -0.00010 -0.00010 -3.14156 D7 -3.14143 0.00000 0.00000 -0.00012 -0.00012 -3.14156 D8 0.00015 0.00000 0.00000 -0.00012 -0.00012 0.00003 D9 -0.00012 0.00000 0.00000 0.00011 0.00011 0.00000 D10 3.14150 0.00000 0.00000 0.00009 0.00009 3.14159 D11 3.14146 0.00000 0.00000 0.00013 0.00013 3.14159 D12 -0.00011 0.00000 0.00000 0.00010 0.00010 0.00000 D13 0.00015 0.00000 0.00000 -0.00012 -0.00012 0.00003 D14 -3.14146 0.00000 0.00000 -0.00010 -0.00010 -3.14156 D15 -3.14143 0.00000 0.00000 -0.00012 -0.00012 -3.14156 D16 0.00014 0.00000 0.00000 -0.00011 -0.00011 0.00003 D17 0.00007 0.00000 0.00000 -0.00008 -0.00008 0.00000 D18 -3.14148 0.00000 0.00000 -0.00011 -0.00011 3.14159 D19 -3.14153 0.00000 0.00000 -0.00007 -0.00007 3.14159 D20 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D26 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D27 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D28 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00001 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000569 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-1.976789D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4874 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,13) 1.3435 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3437 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3468 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0901 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4582 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0887 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,12) 1.08 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0795 -DE/DX = 0.0 ! ! R15 R(13,14) 1.08 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1557 -DE/DX = 0.0 ! ! A2 A(2,1,13) 122.7458 -DE/DX = 0.0 ! ! A3 A(6,1,13) 120.0985 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1545 -DE/DX = 0.0 ! ! A5 A(1,2,11) 122.7461 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.0994 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1697 -DE/DX = 0.0 ! ! A8 A(2,3,7) 116.3342 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4962 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6754 -DE/DX = 0.0 ! ! A11 A(3,4,8) 122.0068 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.3178 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6753 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.3179 -DE/DX = 0.0 ! ! A15 A(6,5,9) 122.0068 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1694 -DE/DX = 0.0 ! ! A17 A(1,6,10) 116.3342 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4964 -DE/DX = 0.0 ! ! A19 A(2,11,12) 123.6756 -DE/DX = 0.0 ! ! A20 A(2,11,16) 123.3846 -DE/DX = 0.0 ! ! A21 A(12,11,16) 112.9398 -DE/DX = 0.0 ! ! A22 A(1,13,14) 123.6755 -DE/DX = 0.0 ! ! A23 A(1,13,15) 123.3842 -DE/DX = 0.0 ! ! A24 A(14,13,15) 112.9404 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0117 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 179.9876 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 179.9873 -DE/DX = 0.0 ! ! D4 D(13,1,2,11) -0.0134 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0082 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9925 -DE/DX = 0.0 ! ! D7 D(13,1,6,5) -179.9909 -DE/DX = 0.0 ! ! D8 D(13,1,6,10) 0.0085 -DE/DX = 0.0 ! ! D9 D(2,1,13,14) -0.0067 -DE/DX = 0.0 ! ! D10 D(2,1,13,15) 179.995 -DE/DX = 0.0 ! ! D11 D(6,1,13,14) 179.9923 -DE/DX = 0.0 ! ! D12 D(6,1,13,15) -0.0061 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0084 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) -179.9925 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) -179.9909 -DE/DX = 0.0 ! ! D16 D(11,2,3,7) 0.0082 -DE/DX = 0.0 ! ! D17 D(1,2,11,12) 0.0042 -DE/DX = 0.0 ! ! D18 D(1,2,11,16) 180.0065 -DE/DX = 0.0 ! ! D19 D(3,2,11,12) 180.0034 -DE/DX = 0.0 ! ! D20 D(3,2,11,16) 0.0057 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.0007 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) 179.9991 -DE/DX = 0.0 ! ! D23 D(7,3,4,5) -179.9998 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) 0.0001 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0035 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 179.9966 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) 179.9966 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) -0.0033 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0005 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) -179.9998 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9994 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 15 12:47:30 2017.