Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7600. 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 21-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\optimizatio n\jsheny3_ex3_opt_Xylylene.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 -7.4147 -0.35433 0. C -6.01954 -0.35433 0. C -7.41448 2.06185 -0.00168 C -8.11208 0.85365 -0.00068 H -7.96446 -1.30665 0.00045 H -5.47003 -1.30684 0.00132 H -7.9646 3.01413 -0.00263 H -9.21168 0.85383 -0.00086 C -6.01965 2.06193 -0.0012 C -5.322 0.85342 0. C -5.34194 3.23549 -0.00587 C -3.96681 0.84866 0.00117 H -4.27194 3.23538 -0.00587 H -5.87685 4.16218 -0.00956 H -3.42846 1.74651 -0.22005 H -3.43517 -0.05295 0.22332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,4) 1.3948 estimate D2E/DX2 ! ! R3 R(1,5) 1.0996 estimate D2E/DX2 ! ! R4 R(2,6) 1.0997 estimate D2E/DX2 ! ! R5 R(2,10) 1.3947 estimate D2E/DX2 ! ! R6 R(3,4) 1.3951 estimate D2E/DX2 ! ! R7 R(3,7) 1.0998 estimate D2E/DX2 ! ! R8 R(3,9) 1.3948 estimate D2E/DX2 ! ! R9 R(4,8) 1.0996 estimate D2E/DX2 ! ! R10 R(9,10) 1.3954 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(10,12) 1.3552 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! R15 R(12,15) 1.07 estimate D2E/DX2 ! ! R16 R(12,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.9972 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,6) 119.9808 estimate D2E/DX2 ! ! A5 A(1,2,10) 120.0086 estimate D2E/DX2 ! ! A6 A(6,2,10) 120.0106 estimate D2E/DX2 ! ! A7 A(4,3,7) 119.984 estimate D2E/DX2 ! ! A8 A(4,3,9) 120.0047 estimate D2E/DX2 ! ! A9 A(7,3,9) 120.0113 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.0 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.008 estimate D2E/DX2 ! ! A12 A(3,4,8) 119.992 estimate D2E/DX2 ! ! A13 A(3,9,10) 119.994 estimate D2E/DX2 ! ! A14 A(3,9,11) 120.0088 estimate D2E/DX2 ! ! A15 A(10,9,11) 119.9969 estimate D2E/DX2 ! ! A16 A(2,10,9) 119.9942 estimate D2E/DX2 ! ! A17 A(2,10,12) 119.8073 estimate D2E/DX2 ! ! A18 A(9,10,12) 120.1986 estimate D2E/DX2 ! ! A19 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A22 A(10,12,15) 120.0 estimate D2E/DX2 ! ! A23 A(10,12,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,12,16) 120.0 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 179.9532 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 0.0323 estimate D2E/DX2 ! ! D3 D(5,1,2,6) -0.052 estimate D2E/DX2 ! ! D4 D(5,1,2,10) -179.9729 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 179.9892 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -179.9798 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,10,9) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,10,12) 179.9428 estimate D2E/DX2 ! ! D11 D(6,2,10,9) -179.9777 estimate D2E/DX2 ! ! D12 D(6,2,10,12) 0.022 estimate D2E/DX2 ! ! D13 D(7,3,4,1) 179.975 estimate D2E/DX2 ! ! D14 D(7,3,4,8) 0.0007 estimate D2E/DX2 ! ! D15 D(9,3,4,1) -0.0376 estimate D2E/DX2 ! ! D16 D(9,3,4,8) 179.9881 estimate D2E/DX2 ! ! D17 D(4,3,9,10) 0.0131 estimate D2E/DX2 ! ! D18 D(4,3,9,11) 179.8191 estimate D2E/DX2 ! ! D19 D(7,3,9,10) -179.9995 estimate D2E/DX2 ! ! D20 D(7,3,9,11) -0.1935 estimate D2E/DX2 ! ! D21 D(3,9,10,2) 0.0341 estimate D2E/DX2 ! ! D22 D(3,9,10,12) -179.9656 estimate D2E/DX2 ! ! D23 D(11,9,10,2) -179.7719 estimate D2E/DX2 ! ! D24 D(11,9,10,12) 0.2284 estimate D2E/DX2 ! ! D25 D(3,9,11,13) -179.9773 estimate D2E/DX2 ! ! D26 D(3,9,11,14) 0.0227 estimate D2E/DX2 ! ! D27 D(10,9,11,13) -0.1713 estimate D2E/DX2 ! ! D28 D(10,9,11,14) 179.8287 estimate D2E/DX2 ! ! D29 D(2,10,12,15) 166.1869 estimate D2E/DX2 ! ! D30 D(2,10,12,16) -13.8131 estimate D2E/DX2 ! ! D31 D(9,10,12,15) -13.8134 estimate D2E/DX2 ! ! D32 D(9,10,12,16) 166.1866 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 -7.414698 -0.354331 0.000000 2 6 0 -6.019538 -0.354331 0.000000 3 6 0 -7.414479 2.061851 -0.001678 4 6 0 -8.112080 0.853645 -0.000682 5 1 0 -7.964457 -1.306648 0.000450 6 1 0 -5.470030 -1.306844 0.001315 7 1 0 -7.964601 3.014132 -0.002631 8 1 0 -9.211684 0.853828 -0.000862 9 6 0 -6.019654 2.061929 -0.001199 10 6 0 -5.322000 0.853420 0.000000 11 6 0 -5.341938 3.235490 -0.005871 12 6 0 -3.966809 0.848658 0.001173 13 1 0 -4.271938 3.235384 -0.005871 14 1 0 -5.876846 4.162183 -0.009561 15 1 0 -3.428459 1.746510 -0.220051 16 1 0 -3.435166 -0.052954 0.223324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416183 2.789946 0.000000 4 C 1.394829 2.416183 1.395138 0.000000 5 H 1.099610 2.165553 3.413102 2.165331 0.000000 6 H 2.165414 1.099655 3.889601 3.412938 2.494427 7 H 3.413055 3.889707 1.099761 2.165516 4.320781 8 H 2.165365 3.413128 2.165471 1.099604 2.494641 9 C 2.790065 2.416260 1.394825 2.416236 3.889675 10 C 2.416205 1.394712 2.416356 2.790080 3.412986 11 C 4.145261 3.653217 2.381780 3.653341 5.244871 12 C 3.651729 2.379260 3.654897 4.145275 4.541644 13 H 4.771062 3.992517 3.354514 4.518783 5.853614 14 H 4.771161 4.518778 2.603032 3.992841 5.853745 15 H 4.511326 3.343000 4.004433 4.773012 5.472264 16 H 3.997171 2.611452 4.511980 4.769237 4.704880 6 7 8 9 10 6 H 0.000000 7 H 4.989362 0.000000 8 H 4.320704 2.494420 0.000000 9 C 3.413316 2.165528 3.412999 0.000000 10 C 2.165330 3.413506 3.889684 1.395427 0.000000 11 C 4.544145 2.631991 4.543928 1.355200 2.382161 12 C 2.627901 4.546607 5.244878 2.384577 1.355200 13 H 4.697586 3.699287 5.483879 2.105120 2.603155 14 H 5.484147 2.382602 4.697493 2.105120 3.354975 15 H 3.679672 4.714947 5.855819 2.619481 2.105120 16 H 2.400458 5.474839 5.851553 3.347047 2.105120 11 12 13 14 15 11 C 0.000000 12 C 2.754632 0.000000 13 H 1.070000 2.406162 0.000000 14 H 1.070000 3.824631 1.853294 0.000000 15 H 2.433996 1.070000 1.724550 3.445922 0.000000 16 H 3.808172 1.070000 3.400865 4.876825 1.853294 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 1.842686 -0.700722 0.006612 2 6 0 0.632914 -1.395647 0.007805 3 6 0 0.639009 1.394260 -0.005668 4 6 0 1.845715 0.694087 -0.000281 5 1 0 2.793737 -1.252649 0.011193 6 1 0 0.630867 -2.495290 0.012462 7 1 0 0.641705 2.494006 -0.010686 8 1 0 2.799113 1.241956 -0.001042 9 6 0 -0.570510 0.699567 -0.004955 10 6 0 -0.573508 -0.695842 0.001424 11 6 0 -1.742725 1.379624 -0.006482 12 6 0 -1.746249 -1.374994 0.001437 13 1 0 -2.670492 0.846568 -0.005567 14 1 0 -1.740482 2.449620 -0.008603 15 1 0 -2.660750 -0.863410 0.217932 16 1 0 -1.757686 -2.422803 -0.215047 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4901923 2.4140235 1.4277974 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 189.2878058798 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=898255. 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) = 0.116489507695 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0047 ********************************************************************** 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 -- -1.12540 -1.02614 -0.99766 -0.88194 -0.85360 Alpha occ. eigenvalues -- -0.77617 -0.71472 -0.62806 -0.61305 -0.57839 Alpha occ. eigenvalues -- -0.52078 -0.51976 -0.51133 -0.49776 -0.49326 Alpha occ. eigenvalues -- -0.44090 -0.43750 -0.39478 -0.39093 -0.29889 Alpha virt. eigenvalues -- -0.04127 0.03729 0.03859 0.10245 0.15247 Alpha virt. eigenvalues -- 0.15319 0.17751 0.18187 0.18626 0.19635 Alpha virt. eigenvalues -- 0.19784 0.21031 0.21609 0.21974 0.22105 Alpha virt. eigenvalues -- 0.22255 0.22673 0.23175 0.23438 0.24672 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138769 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.168635 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167802 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.139489 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852815 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846658 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846880 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852773 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.961535 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.959501 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.342927 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.346558 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.841649 0.000000 0.000000 0.000000 14 H 0.000000 0.846646 0.000000 0.000000 15 H 0.000000 0.000000 0.841712 0.000000 16 H 0.000000 0.000000 0.000000 0.845650 Mulliken charges: 1 1 C -0.138769 2 C -0.168635 3 C -0.167802 4 C -0.139489 5 H 0.147185 6 H 0.153342 7 H 0.153120 8 H 0.147227 9 C 0.038465 10 C 0.040499 11 C -0.342927 12 C -0.346558 13 H 0.158351 14 H 0.153354 15 H 0.158288 16 H 0.154350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008416 2 C -0.015293 3 C -0.014682 4 C 0.007738 9 C 0.038465 10 C 0.040499 11 C -0.031222 12 C -0.033920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3147 Y= 0.0057 Z= 0.0152 Tot= 0.3151 N-N= 1.892878058798D+02 E-N=-3.279897319304D+02 KE=-2.495086256782D+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 0.051858350 -0.043376260 -0.000038275 2 6 -0.069302590 -0.058564889 0.005011115 3 6 -0.085380822 -0.030663966 0.000395763 4 6 -0.011606941 0.066721288 0.000121350 5 1 0.002585543 0.004617618 -0.000477087 6 1 -0.002981866 0.003991192 -0.000249853 7 1 0.001994424 -0.004634565 -0.000208441 8 1 0.005292322 -0.000079501 -0.000013887 9 6 0.016673565 0.070288524 -0.004987647 10 6 0.067794398 -0.021498852 0.000349520 11 6 -0.008809593 0.004120525 0.000613535 12 6 0.000324371 -0.009304000 -0.000313630 13 1 0.006123570 0.010254402 0.000039063 14 1 0.004591084 0.008076574 0.000160616 15 1 0.011644883 0.001255499 0.004005132 16 1 0.009199301 -0.001203589 -0.004407274 ------------------------------------------------------------------- Cartesian Forces: Max 0.085380822 RMS 0.027659846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095539281 RMS 0.019061564 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 --- 0.02152 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02309 0.02323 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22493 0.24487 0.25000 Eigenvalues --- 0.25000 0.33709 0.33720 0.33725 0.33726 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.42224 Eigenvalues --- 0.42380 0.46412 0.46453 0.46466 0.46497 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-5.49824867D-02 EMin= 2.15216149D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.873 Iteration 1 RMS(Cart)= 0.09572067 RMS(Int)= 0.00184983 Iteration 2 RMS(Cart)= 0.00232698 RMS(Int)= 0.00022763 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00022762 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.03072 0.00000 -0.05501 -0.05525 2.58122 R2 2.63584 0.04748 0.00000 0.07306 0.07260 2.70845 R3 2.07796 -0.00529 0.00000 -0.01178 -0.01178 2.06618 R4 2.07805 -0.00495 0.00000 -0.01102 -0.01102 2.06703 R5 2.63562 0.06599 0.00000 0.11417 0.11438 2.75000 R6 2.63643 -0.03079 0.00000 -0.05514 -0.05538 2.58105 R7 2.07825 -0.00501 0.00000 -0.01116 -0.01116 2.06709 R8 2.63584 0.06598 0.00000 0.11418 0.11440 2.75023 R9 2.07795 -0.00529 0.00000 -0.01178 -0.01178 2.06617 R10 2.63697 0.09554 0.00000 0.16753 0.16799 2.80496 R11 2.56096 0.02039 0.00000 0.02997 0.02997 2.59092 R12 2.56096 0.02120 0.00000 0.03115 0.03115 2.59211 R13 2.02201 0.00612 0.00000 0.01251 0.01251 2.03452 R14 2.02201 0.00470 0.00000 0.00960 0.00960 2.03161 R15 2.02201 0.00608 0.00000 0.01244 0.01244 2.03444 R16 2.02201 0.00467 0.00000 0.00954 0.00954 2.03155 A1 2.09437 0.01208 0.00000 0.01764 0.01693 2.11130 A2 2.09435 -0.00597 0.00000 -0.00853 -0.00817 2.08617 A3 2.09447 -0.00611 0.00000 -0.00911 -0.00876 2.08571 A4 2.09406 -0.00434 0.00000 -0.01360 -0.01359 2.08047 A5 2.09455 0.00745 0.00000 0.02223 0.02220 2.11675 A6 2.09458 -0.00311 0.00000 -0.00863 -0.00862 2.08596 A7 2.09411 -0.00440 0.00000 -0.01378 -0.01377 2.08034 A8 2.09448 0.00757 0.00000 0.02257 0.02255 2.11703 A9 2.09459 -0.00317 0.00000 -0.00879 -0.00878 2.08581 A10 2.09440 0.01212 0.00000 0.01772 0.01702 2.11141 A11 2.09453 -0.00614 0.00000 -0.00919 -0.00884 2.08569 A12 2.09426 -0.00598 0.00000 -0.00853 -0.00818 2.08608 A13 2.09429 -0.01972 0.00000 -0.04041 -0.03969 2.05460 A14 2.09455 -0.00467 0.00000 -0.02139 -0.02176 2.07279 A15 2.09434 0.02439 0.00000 0.06182 0.06145 2.15580 A16 2.09429 -0.01950 0.00000 -0.03974 -0.03902 2.05528 A17 2.09103 -0.00402 0.00000 -0.01955 -0.01991 2.07112 A18 2.09786 0.02351 0.00000 0.05929 0.05893 2.15679 A19 2.09440 0.00842 0.00000 0.03421 0.03421 2.12861 A20 2.09440 0.00389 0.00000 0.01580 0.01580 2.11020 A21 2.09440 -0.01231 0.00000 -0.05002 -0.05002 2.04438 A22 2.09440 0.00805 0.00000 0.03269 0.03268 2.12708 A23 2.09440 0.00399 0.00000 0.01621 0.01621 2.11060 A24 2.09440 -0.01204 0.00000 -0.04890 -0.04890 2.04550 D1 3.14078 0.00017 0.00000 0.00191 0.00186 -3.14055 D2 0.00056 -0.00034 0.00000 -0.00392 -0.00395 -0.00339 D3 -0.00091 0.00003 0.00000 0.00034 0.00031 -0.00059 D4 -3.14112 -0.00048 0.00000 -0.00548 -0.00550 3.13656 D5 0.00026 0.00009 0.00000 0.00103 0.00101 0.00127 D6 3.14140 0.00004 0.00000 0.00045 0.00045 -3.14133 D7 -3.14124 0.00023 0.00000 0.00259 0.00256 -3.13868 D8 -0.00010 0.00018 0.00000 0.00202 0.00200 0.00191 D9 -0.00099 0.00038 0.00000 0.00426 0.00423 0.00323 D10 3.14059 0.00041 0.00000 0.00460 0.00457 -3.13802 D11 -3.14120 -0.00013 0.00000 -0.00157 -0.00160 3.14038 D12 0.00038 -0.00010 0.00000 -0.00123 -0.00126 -0.00088 D13 3.14116 0.00001 0.00000 0.00004 0.00005 3.14121 D14 0.00001 0.00006 0.00000 0.00062 0.00061 0.00063 D15 -0.00066 0.00014 0.00000 0.00157 0.00158 0.00093 D16 3.14138 0.00019 0.00000 0.00215 0.00214 -3.13966 D17 0.00023 -0.00013 0.00000 -0.00127 -0.00118 -0.00095 D18 3.13844 0.00031 0.00000 0.00324 0.00316 3.14159 D19 -3.14158 0.00001 0.00000 0.00026 0.00036 -3.14123 D20 -0.00338 0.00044 0.00000 0.00477 0.00469 0.00131 D21 0.00060 -0.00014 0.00000 -0.00167 -0.00166 -0.00106 D22 -3.14099 -0.00017 0.00000 -0.00201 -0.00201 3.14018 D23 -3.13761 -0.00052 0.00000 -0.00601 -0.00604 3.13954 D24 0.00399 -0.00055 0.00000 -0.00635 -0.00639 -0.00241 D25 -3.14120 -0.00025 0.00000 -0.00290 -0.00294 3.13905 D26 0.00040 -0.00001 0.00000 -0.00035 -0.00039 0.00000 D27 -0.00299 0.00011 0.00000 0.00141 0.00145 -0.00154 D28 3.13860 0.00034 0.00000 0.00395 0.00400 -3.14059 D29 2.90051 0.00365 0.00000 0.03899 0.03898 2.93949 D30 -0.24108 0.00398 0.00000 0.04252 0.04251 -0.19857 D31 -0.24109 0.00368 0.00000 0.03933 0.03934 -0.20175 D32 2.90050 0.00401 0.00000 0.04287 0.04288 2.94338 Item Value Threshold Converged? Maximum Force 0.095539 0.000450 NO RMS Force 0.019062 0.000300 NO Maximum Displacement 0.408424 0.001800 NO RMS Displacement 0.096044 0.001200 NO Predicted change in Energy=-2.968508D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.403406 -0.369715 0.004523 2 6 0 -6.037695 -0.393556 0.006813 3 6 0 -7.455995 2.065827 -0.003681 4 6 0 -8.119345 0.871904 -0.000023 5 1 0 -7.958813 -1.311518 0.004621 6 1 0 -5.520775 -1.357528 0.009279 7 1 0 -8.031570 2.995998 -0.007471 8 1 0 -9.212676 0.862990 -0.001527 9 6 0 -6.001745 2.122707 -0.004258 10 6 0 -5.260484 0.836738 0.000515 11 6 0 -5.389510 3.349473 -0.008000 12 6 0 -3.891528 0.750244 -0.001102 13 1 0 -4.317736 3.451513 -0.006275 14 1 0 -5.968297 4.255453 -0.010468 15 1 0 -3.267983 1.607486 -0.189130 16 1 0 -3.396821 -0.186090 0.184037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365922 0.000000 3 C 2.436123 2.839057 0.000000 4 C 1.433250 2.436124 1.365833 0.000000 5 H 1.093375 2.129168 3.414579 2.189319 0.000000 6 H 2.126052 1.093825 3.932505 3.423889 2.438477 7 H 3.423851 3.932533 1.093855 2.125920 4.308147 8 H 2.189305 3.414599 2.129025 1.093369 2.510118 9 C 2.859528 2.516544 1.455362 2.459422 3.952733 10 C 2.459199 1.455238 2.516137 2.859077 3.449058 11 C 4.229455 3.798766 2.432720 3.686518 5.322247 12 C 3.686140 2.431948 3.799498 4.229567 4.560012 13 H 4.911544 4.212242 3.430569 4.594198 5.995334 14 H 4.842721 4.649559 2.647216 4.009429 5.912153 15 H 4.587870 3.422552 4.217097 4.910453 5.528292 16 H 4.014806 2.654932 4.645779 4.843084 4.702186 6 7 8 9 10 6 H 0.000000 7 H 5.025689 0.000000 8 H 4.308242 2.438189 0.000000 9 C 3.513339 2.209713 3.449198 0.000000 10 C 2.209667 3.513031 3.952280 1.484321 0.000000 11 C 4.708862 2.665601 4.560618 1.371058 2.516060 12 C 2.664068 4.709925 5.322342 2.517277 1.371686 13 H 4.957259 3.741665 5.537230 2.145138 2.779545 14 H 5.630828 2.417298 4.694132 2.133017 3.491237 15 H 3.729041 4.965151 5.994067 2.788026 2.144779 16 H 2.431869 5.625234 5.912628 3.485919 2.133799 11 12 13 14 15 11 C 0.000000 12 C 2.999998 0.000000 13 H 1.076622 2.734690 0.000000 14 H 1.075082 4.074255 1.835945 0.000000 15 H 2.751036 1.076581 2.129754 3.786205 0.000000 16 H 4.062991 1.075051 3.757188 5.135916 1.836510 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 1.846019 -0.718871 0.004863 2 6 0 0.673914 -1.420232 0.002700 3 6 0 0.677720 1.418817 -0.003059 4 6 0 1.847865 0.714373 0.001203 5 1 0 2.796916 -1.258525 0.011014 6 1 0 0.706222 -2.513573 0.006605 7 1 0 0.713106 2.512097 -0.005415 8 1 0 2.800159 1.251578 0.002791 9 6 0 -0.611383 0.743324 -0.002891 10 6 0 -0.613077 -0.740992 0.000834 11 6 0 -1.753583 1.501716 -0.007286 12 6 0 -1.756782 -1.498262 0.002993 13 1 0 -2.733601 1.055988 -0.009710 14 1 0 -1.703352 2.575619 -0.010804 15 1 0 -2.725229 -1.064800 0.185327 16 1 0 -1.718385 -2.557620 -0.175953 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1701152 2.3669578 1.3556331 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 186.4550468756 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\js6815\Desktop\year3 computational lab\ex3\optimization\jsheny3_ex3_opt_Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000302 0.000153 -0.000230 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.927338062735E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-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 0.021865524 -0.015061097 -0.000015547 2 6 -0.025016969 -0.007221699 0.003818109 3 6 -0.018827424 -0.017932390 0.000138518 4 6 -0.002096961 0.026455674 0.000022662 5 1 -0.001458176 0.003123333 -0.000294731 6 1 0.002064970 0.004125362 -0.000081364 7 1 0.004594522 -0.000290645 -0.000105722 8 1 0.001963653 -0.002835548 0.000046414 9 6 0.020203533 0.026586843 -0.003760951 10 6 0.033050539 0.003811363 0.000160553 11 6 -0.011764054 -0.031802599 0.000358480 12 6 -0.033328082 0.005950321 -0.000673345 13 1 -0.000422261 0.003040145 -0.000093982 14 1 0.002848012 0.002889398 0.000231018 15 1 0.002549335 -0.001056880 0.004374864 16 1 0.003773841 0.000218418 -0.004124976 ------------------------------------------------------------------- Cartesian Forces: Max 0.033328082 RMS 0.012467349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027321432 RMS 0.005980924 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= -2.38D-02 DEPred=-2.97D-02 R= 8.00D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D-01 9.3381D-01 Trust test= 8.00D-01 RLast= 3.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.02317 0.02329 0.02662 Eigenvalues --- 0.02681 0.02681 0.02682 0.15529 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16203 0.22000 0.22347 0.24451 0.25000 Eigenvalues --- 0.25895 0.33500 0.33713 0.33724 0.33726 Eigenvalues --- 0.37186 0.37230 0.37230 0.37246 0.39189 Eigenvalues --- 0.42374 0.44037 0.46460 0.46471 0.48107 Eigenvalues --- 0.53930 0.73800 RFO step: Lambda=-8.13421252D-03 EMin= 2.15242737D-02 Quartic linear search produced a step of 0.07264. Iteration 1 RMS(Cart)= 0.03552077 RMS(Int)= 0.00167898 Iteration 2 RMS(Cart)= 0.00174609 RMS(Int)= 0.00005513 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00005502 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58122 -0.01424 -0.00401 -0.03585 -0.03991 2.54131 R2 2.70845 0.01237 0.00527 0.03222 0.03741 2.74586 R3 2.06618 -0.00195 -0.00086 -0.00680 -0.00765 2.05853 R4 2.06703 -0.00266 -0.00080 -0.00894 -0.00974 2.05729 R5 2.75000 0.00833 0.00831 0.02625 0.03459 2.78459 R6 2.58105 -0.01422 -0.00402 -0.03580 -0.03987 2.54118 R7 2.06709 -0.00266 -0.00081 -0.00897 -0.00978 2.05731 R8 2.75023 0.00838 0.00831 0.02639 0.03474 2.78497 R9 2.06617 -0.00194 -0.00086 -0.00677 -0.00763 2.05854 R10 2.80496 -0.00532 0.01220 -0.00098 0.01131 2.81627 R11 2.59092 -0.02732 0.00218 -0.05136 -0.04919 2.54174 R12 2.59211 -0.02727 0.00226 -0.05119 -0.04893 2.54318 R13 2.03452 -0.00013 0.00091 0.00044 0.00135 2.03587 R14 2.03161 0.00090 0.00070 0.00315 0.00385 2.03546 R15 2.03444 -0.00013 0.00090 0.00045 0.00135 2.03579 R16 2.03155 0.00084 0.00069 0.00297 0.00366 2.03521 A1 2.11130 -0.00045 0.00123 -0.00217 -0.00107 2.11023 A2 2.08617 0.00316 -0.00059 0.01975 0.01922 2.10539 A3 2.08571 -0.00271 -0.00064 -0.01758 -0.01815 2.06756 A4 2.08047 0.00297 -0.00099 0.01953 0.01853 2.09900 A5 2.11675 0.00186 0.00161 0.00999 0.01158 2.12833 A6 2.08596 -0.00483 -0.00063 -0.02956 -0.03019 2.05577 A7 2.08034 0.00296 -0.00100 0.01947 0.01847 2.09882 A8 2.11703 0.00183 0.00164 0.00994 0.01158 2.12860 A9 2.08581 -0.00480 -0.00064 -0.02942 -0.03005 2.05576 A10 2.11141 -0.00047 0.00124 -0.00222 -0.00111 2.11030 A11 2.08569 -0.00271 -0.00064 -0.01761 -0.01819 2.06751 A12 2.08608 0.00318 -0.00059 0.01983 0.01930 2.10538 A13 2.05460 -0.00138 -0.00288 -0.00777 -0.01052 2.04408 A14 2.07279 0.00573 -0.00158 0.02188 0.02023 2.09302 A15 2.15580 -0.00435 0.00446 -0.01412 -0.00973 2.14606 A16 2.05528 -0.00140 -0.00283 -0.00780 -0.01051 2.04477 A17 2.07112 0.00587 -0.00145 0.02258 0.02107 2.09219 A18 2.15679 -0.00447 0.00428 -0.01478 -0.01057 2.14622 A19 2.12861 0.00148 0.00249 0.01191 0.01439 2.14300 A20 2.11020 0.00328 0.00115 0.02195 0.02310 2.13330 A21 2.04438 -0.00476 -0.00363 -0.03387 -0.03751 2.00687 A22 2.12708 0.00164 0.00237 0.01283 0.01521 2.14228 A23 2.11060 0.00312 0.00118 0.02099 0.02216 2.13277 A24 2.04550 -0.00476 -0.00355 -0.03381 -0.03736 2.00813 D1 -3.14055 0.00004 0.00014 0.00148 0.00175 -3.13879 D2 -0.00339 -0.00022 -0.00029 -0.00839 -0.00870 -0.01209 D3 -0.00059 -0.00001 0.00002 -0.00059 -0.00048 -0.00108 D4 3.13656 -0.00027 -0.00040 -0.01046 -0.01094 3.12562 D5 0.00127 0.00008 0.00007 0.00279 0.00287 0.00414 D6 -3.14133 0.00006 0.00003 0.00199 0.00203 -3.13929 D7 -3.13868 0.00012 0.00019 0.00483 0.00502 -3.13366 D8 0.00191 0.00011 0.00015 0.00403 0.00419 0.00609 D9 0.00323 0.00022 0.00031 0.00860 0.00891 0.01215 D10 -3.13802 0.00017 0.00033 0.00673 0.00705 -3.13097 D11 3.14038 -0.00002 -0.00012 -0.00118 -0.00118 3.13920 D12 -0.00088 -0.00007 -0.00009 -0.00305 -0.00303 -0.00391 D13 3.14121 0.00000 0.00000 -0.00015 -0.00015 3.14106 D14 0.00063 0.00002 0.00004 0.00067 0.00072 0.00135 D15 0.00093 0.00006 0.00012 0.00237 0.00249 0.00342 D16 -3.13966 0.00008 0.00016 0.00319 0.00336 -3.13630 D17 -0.00095 -0.00005 -0.00009 -0.00181 -0.00186 -0.00281 D18 3.14159 0.00014 0.00023 0.00494 0.00526 -3.13634 D19 -3.14123 0.00001 0.00003 0.00068 0.00068 -3.14055 D20 0.00131 0.00020 0.00034 0.00743 0.00780 0.00911 D21 -0.00106 -0.00008 -0.00012 -0.00344 -0.00352 -0.00458 D22 3.14018 -0.00002 -0.00015 -0.00146 -0.00159 3.13859 D23 3.13954 -0.00027 -0.00044 -0.01052 -0.01085 3.12868 D24 -0.00241 -0.00021 -0.00046 -0.00854 -0.00893 -0.01133 D25 3.13905 -0.00002 -0.00021 -0.00140 -0.00164 3.13740 D26 0.00000 0.00011 -0.00003 0.00289 0.00283 0.00284 D27 -0.00154 0.00017 0.00011 0.00577 0.00591 0.00436 D28 -3.14059 0.00030 0.00029 0.01006 0.01038 -3.13020 D29 2.93949 0.00358 0.00283 0.11448 0.11732 3.05681 D30 -0.19857 0.00346 0.00309 0.11127 0.11436 -0.08421 D31 -0.20175 0.00352 0.00286 0.11249 0.11535 -0.08640 D32 2.94338 0.00340 0.00311 0.10928 0.11239 3.05577 Item Value Threshold Converged? Maximum Force 0.027321 0.000450 NO RMS Force 0.005981 0.000300 NO Maximum Displacement 0.187577 0.001800 NO RMS Displacement 0.035484 0.001200 NO Predicted change in Energy=-4.198050D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.398555 -0.378251 0.013158 2 6 0 -6.053956 -0.400325 0.020773 3 6 0 -7.469799 2.055184 -0.009550 4 6 0 -8.124291 0.880509 0.000060 5 1 0 -7.968875 -1.306348 0.013050 6 1 0 -5.520824 -1.349493 0.027938 7 1 0 -8.024344 2.991985 -0.019824 8 1 0 -9.213242 0.851867 -0.003570 9 6 0 -5.997861 2.128072 -0.011613 10 6 0 -5.253778 0.836875 0.001175 11 6 0 -5.385435 3.325580 -0.015228 12 6 0 -3.909858 0.765995 -0.002671 13 1 0 -4.313425 3.432570 -0.013064 14 1 0 -5.935103 4.251891 -0.014125 15 1 0 -3.280739 1.635788 -0.093428 16 1 0 -3.384293 -0.169973 0.084776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344802 0.000000 3 C 2.434583 2.834617 0.000000 4 C 1.453046 2.434595 1.344735 0.000000 5 H 1.089325 2.118455 3.398453 2.192411 0.000000 6 H 2.114096 1.088669 3.923229 3.428079 2.448477 7 H 3.428001 3.923244 1.088679 2.113934 4.298817 8 H 2.192386 3.398480 2.118396 1.089333 2.491308 9 C 2.871274 2.529226 1.473743 2.465412 3.959892 10 C 2.465105 1.473544 2.528862 2.870846 3.459089 11 C 4.215664 3.785576 2.441006 3.671504 5.303745 12 C 3.671588 2.440903 3.786190 4.215990 4.557464 13 H 4.903169 4.209712 3.443821 4.586490 5.985009 14 H 4.855991 4.653864 2.679707 4.019821 5.918697 15 H 4.585207 3.442314 4.210837 4.902977 5.535893 16 H 4.020300 2.680347 4.653126 4.855747 4.723863 6 7 8 9 10 6 H 0.000000 7 H 5.011818 0.000000 8 H 4.298945 2.448234 0.000000 9 C 3.510354 2.202963 3.459398 0.000000 10 C 2.202778 3.510125 3.959495 1.490307 0.000000 11 C 4.677232 2.659915 4.557576 1.345029 2.492239 12 C 2.659218 4.678068 5.304079 2.493008 1.345793 13 H 4.932304 3.736988 5.537899 2.130503 2.760815 14 H 5.616840 2.439738 4.722972 2.124747 3.482352 15 H 3.734248 4.934215 5.984747 2.762569 2.130749 16 H 2.441160 5.615959 5.918497 3.481528 2.125019 11 12 13 14 15 11 C 0.000000 12 C 2.954481 0.000000 13 H 1.077338 2.696961 0.000000 14 H 1.077120 4.031528 1.816900 0.000000 15 H 2.700233 1.077296 2.073964 3.727725 0.000000 16 H 4.029077 1.076987 3.721717 5.105810 1.817485 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 1.843196 -0.727167 0.001321 2 6 0 0.689117 -1.417484 -0.006175 3 6 0 0.690284 1.417125 0.000275 4 6 0 1.843751 0.725879 0.002180 5 1 0 2.800610 -1.246688 0.010531 6 1 0 0.700911 -2.506087 -0.004110 7 1 0 0.703201 2.505727 0.001442 8 1 0 2.801635 1.244616 0.006168 9 6 0 -0.621581 0.745615 0.001521 10 6 0 -0.621847 -0.744692 0.001287 11 6 0 -1.749964 1.477592 -0.006600 12 6 0 -1.751035 -1.476863 0.005729 13 1 0 -2.732279 1.035210 -0.009885 14 1 0 -1.735980 2.554574 -0.016707 15 1 0 -2.730748 -1.036445 0.087944 16 1 0 -1.738875 -2.550929 -0.072614 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2051952 2.3648002 1.3609104 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 186.7279207552 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\js6815\Desktop\year3 computational lab\ex3\optimization\jsheny3_ex3_opt_Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 -0.000015 -0.000418 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.880357050471E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-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 -0.002160964 -0.003414620 -0.000044019 2 6 0.001617849 0.001464442 0.000638694 3 6 0.002130629 0.000782070 -0.000381507 4 6 -0.004047209 -0.000217473 -0.000030656 5 1 -0.002205413 0.001020980 0.000142350 6 1 0.002796392 0.000735911 0.000232536 7 1 0.002052212 0.002060473 -0.000000516 8 1 -0.000222402 -0.002417611 0.000140673 9 6 0.000070138 -0.000427374 -0.000972295 10 6 0.000566034 0.000209212 0.000408733 11 6 -0.002003041 -0.004886487 0.000402486 12 6 -0.006076047 0.000860083 -0.000185249 13 1 0.000952096 0.002223385 -0.000151852 14 1 0.001419651 0.002230647 -0.000159457 15 1 0.002439599 -0.000161162 0.001750328 16 1 0.002670477 -0.000062477 -0.001790251 ------------------------------------------------------------------- Cartesian Forces: Max 0.006076047 RMS 0.001890872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005230503 RMS 0.001579341 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 1 2 3 DE= -4.70D-03 DEPred=-4.20D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 8.4853D-01 8.2503D-01 Trust test= 1.12D+00 RLast= 2.75D-01 DXMaxT set to 8.25D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02150 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02159 0.02318 0.02331 0.02375 Eigenvalues --- 0.02681 0.02682 0.02685 0.12639 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16218 0.22000 0.22244 0.24448 0.24999 Eigenvalues --- 0.25902 0.33713 0.33719 0.33726 0.33811 Eigenvalues --- 0.36962 0.37230 0.37230 0.37239 0.42366 Eigenvalues --- 0.43040 0.45804 0.46465 0.47714 0.51342 Eigenvalues --- 0.53984 0.73776 RFO step: Lambda=-1.06976474D-03 EMin= 2.14952023D-02 Quartic linear search produced a step of 0.16146. Iteration 1 RMS(Cart)= 0.02364982 RMS(Int)= 0.00069737 Iteration 2 RMS(Cart)= 0.00072734 RMS(Int)= 0.00002858 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00002858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54131 0.00518 -0.00644 0.01330 0.00686 2.54816 R2 2.74586 0.00166 0.00604 0.00534 0.01138 2.75724 R3 2.05853 0.00028 -0.00124 0.00096 -0.00028 2.05825 R4 2.05729 0.00073 -0.00157 0.00261 0.00104 2.05833 R5 2.78459 -0.00061 0.00559 0.00057 0.00615 2.79075 R6 2.54118 0.00523 -0.00644 0.01342 0.00698 2.54816 R7 2.05731 0.00073 -0.00158 0.00261 0.00103 2.05833 R8 2.78497 -0.00068 0.00561 0.00037 0.00598 2.79095 R9 2.05854 0.00029 -0.00123 0.00096 -0.00027 2.05827 R10 2.81627 -0.00239 0.00183 -0.00065 0.00118 2.81746 R11 2.54174 -0.00022 -0.00794 0.00370 -0.00424 2.53749 R12 2.54318 -0.00100 -0.00790 0.00209 -0.00581 2.53737 R13 2.03587 0.00117 0.00022 0.00398 0.00420 2.04007 R14 2.03546 0.00119 0.00062 0.00378 0.00441 2.03987 R15 2.03579 0.00115 0.00022 0.00391 0.00413 2.03992 R16 2.03521 0.00121 0.00059 0.00385 0.00444 2.03965 A1 2.11023 -0.00140 -0.00017 -0.00395 -0.00413 2.10610 A2 2.10539 0.00318 0.00310 0.01822 0.02132 2.12671 A3 2.06756 -0.00178 -0.00293 -0.01425 -0.01718 2.05038 A4 2.09900 0.00256 0.00299 0.01673 0.01970 2.11870 A5 2.12833 0.00064 0.00187 0.00366 0.00551 2.13383 A6 2.05577 -0.00319 -0.00487 -0.02024 -0.02513 2.03064 A7 2.09882 0.00259 0.00298 0.01688 0.01986 2.11867 A8 2.12860 0.00061 0.00187 0.00352 0.00538 2.13398 A9 2.05576 -0.00320 -0.00485 -0.02037 -0.02523 2.03053 A10 2.11030 -0.00140 -0.00018 -0.00396 -0.00415 2.10615 A11 2.06751 -0.00178 -0.00294 -0.01425 -0.01718 2.05032 A12 2.10538 0.00318 0.00312 0.01821 0.02133 2.12671 A13 2.04408 0.00081 -0.00170 0.00054 -0.00115 2.04292 A14 2.09302 0.00051 0.00327 0.00110 0.00436 2.09738 A15 2.14606 -0.00132 -0.00157 -0.00161 -0.00319 2.14288 A16 2.04477 0.00075 -0.00170 0.00028 -0.00141 2.04335 A17 2.09219 0.00061 0.00340 0.00159 0.00498 2.09718 A18 2.14622 -0.00136 -0.00171 -0.00186 -0.00357 2.14265 A19 2.14300 0.00127 0.00232 0.00964 0.01195 2.15495 A20 2.13330 0.00177 0.00373 0.01161 0.01533 2.14862 A21 2.00687 -0.00304 -0.00606 -0.02119 -0.02726 1.97961 A22 2.14228 0.00131 0.00246 0.00973 0.01219 2.15447 A23 2.13277 0.00179 0.00358 0.01183 0.01541 2.14817 A24 2.00813 -0.00309 -0.00603 -0.02156 -0.02759 1.98054 D1 -3.13879 -0.00007 0.00028 -0.00477 -0.00460 3.13980 D2 -0.01209 0.00013 -0.00141 0.00696 0.00554 -0.00655 D3 -0.00108 -0.00001 -0.00008 -0.00123 -0.00136 -0.00244 D4 3.12562 0.00018 -0.00177 0.01050 0.00877 3.13440 D5 0.00414 -0.00003 0.00046 -0.00164 -0.00119 0.00295 D6 -3.13929 0.00003 0.00033 0.00150 0.00182 -3.13747 D7 -3.13366 -0.00009 0.00081 -0.00517 -0.00437 -3.13803 D8 0.00609 -0.00003 0.00068 -0.00203 -0.00136 0.00473 D9 0.01215 -0.00008 0.00144 -0.00500 -0.00355 0.00860 D10 -3.13097 -0.00004 0.00114 -0.00234 -0.00117 -3.13214 D11 3.13920 0.00016 -0.00019 0.00675 0.00646 -3.13752 D12 -0.00391 0.00020 -0.00049 0.00941 0.00884 0.00493 D13 3.14106 0.00001 -0.00002 0.00115 0.00122 -3.14090 D14 0.00135 -0.00004 0.00012 -0.00203 -0.00188 -0.00053 D15 0.00342 -0.00012 0.00040 -0.00555 -0.00513 -0.00171 D16 -3.13630 -0.00017 0.00054 -0.00873 -0.00823 3.13866 D17 -0.00281 0.00013 -0.00030 0.00702 0.00673 0.00392 D18 -3.13634 0.00007 0.00085 0.00285 0.00369 -3.13265 D19 -3.14055 0.00000 0.00011 0.00040 0.00059 -3.13996 D20 0.00911 -0.00007 0.00126 -0.00377 -0.00245 0.00666 D21 -0.00458 -0.00004 -0.00057 -0.00181 -0.00238 -0.00696 D22 3.13859 -0.00009 -0.00026 -0.00456 -0.00484 3.13375 D23 3.12868 0.00004 -0.00175 0.00251 0.00078 3.12947 D24 -0.01133 -0.00001 -0.00144 -0.00024 -0.00167 -0.01301 D25 3.13740 0.00017 -0.00027 0.00724 0.00698 -3.13880 D26 0.00284 -0.00010 0.00046 -0.00414 -0.00367 -0.00084 D27 0.00436 0.00009 0.00095 0.00281 0.00375 0.00812 D28 -3.13020 -0.00018 0.00168 -0.00857 -0.00691 -3.13711 D29 3.05681 0.00147 0.01894 0.04823 0.06716 3.12396 D30 -0.08421 0.00150 0.01846 0.05003 0.06849 -0.01573 D31 -0.08640 0.00152 0.01862 0.05105 0.06968 -0.01672 D32 3.05577 0.00155 0.01815 0.05285 0.07101 3.12678 Item Value Threshold Converged? Maximum Force 0.005231 0.000450 NO RMS Force 0.001579 0.000300 NO Maximum Displacement 0.117918 0.001800 NO RMS Displacement 0.023648 0.001200 NO Predicted change in Energy=-6.715590D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.407345 -0.386849 0.016234 2 6 0 -6.059029 -0.403493 0.021894 3 6 0 -7.474757 2.052205 -0.015357 4 6 0 -8.136006 0.877124 -0.001179 5 1 0 -7.993536 -1.304798 0.023760 6 1 0 -5.503226 -1.340119 0.036533 7 1 0 -8.006861 3.002530 -0.027783 8 1 0 -9.224169 0.829887 -0.001072 9 6 0 -5.999748 2.127028 -0.011976 10 6 0 -5.255336 0.835318 0.002804 11 6 0 -5.384559 3.320591 -0.016165 12 6 0 -3.914247 0.769388 -0.001658 13 1 0 -4.311319 3.437220 -0.016522 14 1 0 -5.918157 4.258911 -0.022795 15 1 0 -3.275953 1.639438 -0.031238 16 1 0 -3.370131 -0.162454 0.022376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348431 0.000000 3 C 2.440189 2.834805 0.000000 4 C 1.459067 2.440152 1.348431 0.000000 5 H 1.089177 2.134168 3.397076 2.186711 0.000000 6 H 2.129508 1.089220 3.923963 3.442255 2.490593 7 H 3.442273 3.923965 1.089223 2.129491 4.307657 8 H 2.186686 3.397037 2.134176 1.089188 2.464134 9 C 2.881267 2.531441 1.476909 2.475070 3.969118 10 C 2.474877 1.476800 2.531199 2.880976 3.475381 11 C 4.223485 3.784859 2.444939 3.679838 5.310610 12 C 3.679530 2.444646 3.784579 4.223134 4.576406 13 H 4.920361 4.219839 3.453347 4.602451 6.003922 14 H 4.878759 4.664745 2.700483 4.044230 5.938369 15 H 4.601792 3.452810 4.219073 4.919566 5.561217 16 H 4.043450 2.699680 4.664128 4.877996 4.762439 6 7 8 9 10 6 H 0.000000 7 H 5.013075 0.000000 8 H 4.307639 2.490568 0.000000 9 C 3.502855 2.189807 3.475570 0.000000 10 C 2.189775 3.502661 3.968839 1.490933 0.000000 11 C 4.662518 2.641545 4.576727 1.342783 2.488702 12 C 2.641275 4.662306 5.310267 2.488495 1.342716 13 H 4.924066 3.721037 5.561881 2.137152 2.767930 14 H 5.614698 2.437458 4.763233 2.133471 3.487259 15 H 3.720631 4.923364 6.003128 2.767159 2.136755 16 H 2.436635 5.614170 5.937597 3.486803 2.133057 11 12 13 14 15 11 C 0.000000 12 C 2.944600 0.000000 13 H 1.079559 2.697261 0.000000 14 H 1.079451 4.024038 1.804756 0.000000 15 H 2.696798 1.079482 2.074661 3.720612 0.000000 16 H 4.023806 1.079337 3.720887 5.103229 1.805148 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 1.851692 -0.729014 -0.001240 2 6 0 0.692114 -1.417214 -0.006131 3 6 0 0.691234 1.417571 0.004597 4 6 0 1.851222 0.730049 0.002521 5 1 0 2.818154 -1.231263 0.000657 6 1 0 0.678739 -2.506342 -0.010646 7 1 0 0.677247 2.506702 0.006766 8 1 0 2.817401 1.232870 0.002433 9 6 0 -0.623800 0.745311 0.001077 10 6 0 -0.623129 -0.745622 0.000247 11 6 0 -1.753077 1.471765 -0.007052 12 6 0 -1.751870 -1.472806 0.005995 13 1 0 -2.741004 1.036507 -0.007452 14 1 0 -1.759744 2.551190 -0.010552 15 1 0 -2.739638 -1.037873 0.026679 16 1 0 -1.757467 -2.552038 -0.007971 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2114566 2.3500124 1.3570304 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 186.5540811067 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\js6815\Desktop\year3 computational lab\ex3\optimization\jsheny3_ex3_opt_Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000008 -0.000323 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.873555688719E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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 0.001918512 0.000871751 0.000032266 2 6 -0.001101049 0.002268594 -0.000051855 3 6 0.001469783 -0.002035504 0.000169292 4 6 0.001721265 0.001226671 -0.000029734 5 1 -0.000010308 0.000468753 0.000096624 6 1 0.000278221 -0.000090344 0.000028453 7 1 0.000061898 0.000284622 -0.000057659 8 1 0.000403965 -0.000239447 -0.000071422 9 6 -0.001966434 -0.003400501 0.000075107 10 6 -0.003947905 0.000090485 0.000035075 11 6 -0.000363326 -0.000229661 -0.000342760 12 6 -0.000353172 -0.000186951 -0.000135477 13 1 0.000137953 0.000554159 0.000168989 14 1 0.000484589 0.000353041 0.000007510 15 1 0.000629301 -0.000148745 0.000361093 16 1 0.000636705 0.000213076 -0.000285502 ------------------------------------------------------------------- Cartesian Forces: Max 0.003947905 RMS 0.001075675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002986455 RMS 0.000789763 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -6.80D-04 DEPred=-6.72D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 1.3875D+00 4.8485D-01 Trust test= 1.01D+00 RLast= 1.62D-01 DXMaxT set to 8.25D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02098 0.02153 0.02154 0.02155 0.02156 Eigenvalues --- 0.02157 0.02159 0.02236 0.02327 0.02340 Eigenvalues --- 0.02682 0.02684 0.02694 0.11566 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16015 Eigenvalues --- 0.16371 0.22000 0.22422 0.24449 0.24999 Eigenvalues --- 0.26095 0.33713 0.33725 0.33726 0.33806 Eigenvalues --- 0.36949 0.37230 0.37230 0.37238 0.42361 Eigenvalues --- 0.44104 0.46465 0.46618 0.49257 0.53828 Eigenvalues --- 0.55380 0.72589 RFO step: Lambda=-1.25777554D-04 EMin= 2.09829684D-02 Quartic linear search produced a step of 0.06500. Iteration 1 RMS(Cart)= 0.00597574 RMS(Int)= 0.00004777 Iteration 2 RMS(Cart)= 0.00005026 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54816 -0.00260 0.00045 -0.00632 -0.00587 2.54229 R2 2.75724 -0.00139 0.00074 -0.00228 -0.00154 2.75570 R3 2.05825 -0.00039 -0.00002 -0.00135 -0.00137 2.05688 R4 2.05833 0.00022 0.00007 0.00060 0.00067 2.05899 R5 2.79075 -0.00291 0.00040 -0.00559 -0.00519 2.78556 R6 2.54816 -0.00261 0.00045 -0.00636 -0.00591 2.54225 R7 2.05833 0.00022 0.00007 0.00059 0.00066 2.05899 R8 2.79095 -0.00299 0.00039 -0.00579 -0.00540 2.78556 R9 2.05827 -0.00039 -0.00002 -0.00136 -0.00138 2.05689 R10 2.81746 -0.00261 0.00008 -0.00462 -0.00455 2.81291 R11 2.53749 0.00072 -0.00028 0.00152 0.00124 2.53874 R12 2.53737 0.00092 -0.00038 0.00189 0.00151 2.53888 R13 2.04007 0.00020 0.00027 0.00074 0.00102 2.04109 R14 2.03987 0.00007 0.00029 0.00035 0.00064 2.04051 R15 2.03992 0.00024 0.00027 0.00087 0.00114 2.04107 R16 2.03965 0.00013 0.00029 0.00054 0.00082 2.04048 A1 2.10610 0.00003 -0.00027 0.00050 0.00023 2.10633 A2 2.12671 0.00025 0.00139 0.00186 0.00324 2.12995 A3 2.05038 -0.00028 -0.00112 -0.00236 -0.00347 2.04690 A4 2.11870 0.00035 0.00128 0.00220 0.00348 2.12219 A5 2.13383 -0.00030 0.00036 -0.00106 -0.00071 2.13313 A6 2.03064 -0.00005 -0.00163 -0.00113 -0.00277 2.02787 A7 2.11867 0.00036 0.00129 0.00226 0.00355 2.12222 A8 2.13398 -0.00032 0.00035 -0.00117 -0.00082 2.13316 A9 2.03053 -0.00004 -0.00164 -0.00108 -0.00272 2.02781 A10 2.10615 0.00003 -0.00027 0.00047 0.00020 2.10635 A11 2.05032 -0.00028 -0.00112 -0.00231 -0.00343 2.04690 A12 2.12671 0.00025 0.00139 0.00184 0.00323 2.12994 A13 2.04292 0.00032 -0.00008 0.00082 0.00075 2.04367 A14 2.09738 -0.00020 0.00028 -0.00093 -0.00065 2.09672 A15 2.14288 -0.00012 -0.00021 0.00012 -0.00009 2.14279 A16 2.04335 0.00023 -0.00009 0.00045 0.00036 2.04371 A17 2.09718 -0.00015 0.00032 -0.00069 -0.00036 2.09681 A18 2.14265 -0.00008 -0.00023 0.00024 0.00001 2.14266 A19 2.15495 0.00032 0.00078 0.00280 0.00357 2.15852 A20 2.14862 0.00045 0.00100 0.00344 0.00443 2.15306 A21 1.97961 -0.00077 -0.00177 -0.00622 -0.00800 1.97161 A22 2.15447 0.00037 0.00079 0.00307 0.00386 2.15833 A23 2.14817 0.00049 0.00100 0.00375 0.00475 2.15292 A24 1.98054 -0.00086 -0.00179 -0.00681 -0.00861 1.97193 D1 3.13980 0.00001 -0.00030 0.00038 0.00007 3.13987 D2 -0.00655 0.00007 0.00036 0.00311 0.00347 -0.00308 D3 -0.00244 0.00000 -0.00009 0.00020 0.00011 -0.00233 D4 3.13440 0.00006 0.00057 0.00293 0.00351 3.13791 D5 0.00295 -0.00005 -0.00008 -0.00271 -0.00279 0.00016 D6 -3.13747 -0.00007 0.00012 -0.00321 -0.00309 -3.14056 D7 -3.13803 -0.00005 -0.00028 -0.00254 -0.00283 -3.14085 D8 0.00473 -0.00006 -0.00009 -0.00303 -0.00312 0.00161 D9 0.00860 -0.00003 -0.00023 -0.00133 -0.00156 0.00704 D10 -3.13214 -0.00002 -0.00008 -0.00087 -0.00095 -3.13308 D11 -3.13752 0.00003 0.00042 0.00128 0.00169 -3.13584 D12 0.00493 0.00003 0.00057 0.00173 0.00230 0.00723 D13 -3.14090 -0.00003 0.00008 -0.00119 -0.00110 3.14118 D14 -0.00053 -0.00001 -0.00012 -0.00067 -0.00080 -0.00133 D15 -0.00171 0.00001 -0.00033 0.00048 0.00015 -0.00156 D16 3.13866 0.00002 -0.00053 0.00100 0.00046 3.13912 D17 0.00392 0.00002 0.00044 0.00121 0.00165 0.00557 D18 -3.13265 -0.00003 0.00024 -0.00126 -0.00102 -3.13367 D19 -3.13996 0.00006 0.00004 0.00281 0.00285 -3.13711 D20 0.00666 0.00000 -0.00016 0.00034 0.00018 0.00684 D21 -0.00696 -0.00002 -0.00015 -0.00083 -0.00099 -0.00795 D22 3.13375 -0.00003 -0.00031 -0.00130 -0.00162 3.13213 D23 3.12947 0.00004 0.00005 0.00170 0.00175 3.13122 D24 -0.01301 0.00003 -0.00011 0.00123 0.00112 -0.01188 D25 -3.13880 -0.00012 0.00045 -0.00445 -0.00400 3.14039 D26 -0.00084 0.00004 -0.00024 0.00160 0.00136 0.00052 D27 0.00812 -0.00018 0.00024 -0.00707 -0.00683 0.00129 D28 -3.13711 -0.00002 -0.00045 -0.00102 -0.00147 -3.13858 D29 3.12396 0.00030 0.00437 0.01423 0.01859 -3.14063 D30 -0.01573 0.00023 0.00445 0.01162 0.01607 0.00035 D31 -0.01672 0.00031 0.00453 0.01471 0.01924 0.00252 D32 3.12678 0.00024 0.00462 0.01210 0.01672 -3.13969 Item Value Threshold Converged? Maximum Force 0.002986 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 0.031099 0.001800 NO RMS Displacement 0.005977 0.001200 NO Predicted change in Energy=-6.545299D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.405786 -0.385353 0.018140 2 6 0 -6.060575 -0.402324 0.021763 3 6 0 -7.474492 2.050366 -0.016035 4 6 0 -8.134007 0.877907 -0.001233 5 1 0 -7.994800 -1.300601 0.028803 6 1 0 -5.501573 -1.337433 0.037755 7 1 0 -8.003551 3.002752 -0.030977 8 1 0 -9.221272 0.826986 -0.002267 9 6 0 -6.002291 2.124105 -0.011620 10 6 0 -5.258948 0.834553 0.002768 11 6 0 -5.386808 3.318249 -0.017700 12 6 0 -3.917057 0.768702 -0.002678 13 1 0 -4.313467 3.438803 -0.013855 14 1 0 -5.916416 4.259207 -0.025409 15 1 0 -3.275063 1.637185 -0.015518 16 1 0 -3.368273 -0.161176 0.005920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345323 0.000000 3 C 2.436927 2.831303 0.000000 4 C 1.458254 2.436932 1.345303 0.000000 5 H 1.088453 2.132646 3.391417 2.183158 0.000000 6 H 2.129054 1.089573 3.920776 3.440779 2.493516 7 H 3.440784 3.920776 1.089572 2.129054 4.303778 8 H 2.183156 3.391428 2.132624 1.088457 2.455977 9 C 2.875424 2.527322 1.474053 2.469277 3.962365 10 C 2.469275 1.474052 2.527289 2.875388 3.470511 11 C 4.218320 3.781293 2.442530 3.674594 5.304485 12 C 3.674712 2.442657 3.781295 4.218364 4.572855 13 H 4.918092 4.219942 3.452512 4.599443 6.001332 14 H 4.877711 4.663999 2.703085 4.043697 5.935831 15 H 4.599421 3.452545 4.219707 4.917931 5.559539 16 H 4.043750 2.703126 4.663950 4.877700 4.764826 6 7 8 9 10 6 H 0.000000 7 H 5.010173 0.000000 8 H 4.303774 2.493517 0.000000 9 C 3.497914 2.185735 3.470510 0.000000 10 C 2.185775 3.497867 3.962334 1.488527 0.000000 11 C 4.657426 2.635727 4.572716 1.343441 2.487069 12 C 2.635931 4.657384 5.304535 2.487047 1.343517 13 H 4.922061 3.715798 5.559520 2.140225 2.770619 14 H 5.612350 2.436153 4.764740 2.136873 3.487308 15 H 3.715984 4.921749 6.001166 2.770358 2.140176 16 H 2.436300 5.612273 5.935833 3.487244 2.136852 11 12 13 14 15 11 C 0.000000 12 C 2.942887 0.000000 13 H 1.080097 2.699389 0.000000 14 H 1.079790 4.022634 1.800734 0.000000 15 H 2.699157 1.080085 2.079450 3.721807 0.000000 16 H 4.022616 1.079773 3.722046 5.102333 1.800903 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 1.848468 -0.729073 -0.002636 2 6 0 0.691528 -1.415640 -0.005721 3 6 0 0.691423 1.415642 0.005178 4 6 0 1.848398 0.729171 0.002883 5 1 0 2.815893 -1.227891 -0.003556 6 1 0 0.674306 -2.505061 -0.011452 7 1 0 0.674081 2.505067 0.009680 8 1 0 2.815783 1.228075 0.004181 9 6 0 -0.620831 0.744228 0.000354 10 6 0 -0.620759 -0.744299 0.000108 11 6 0 -1.750444 1.471392 -0.006319 12 6 0 -1.750459 -1.471467 0.006620 13 1 0 -2.740525 1.039739 -0.011184 14 1 0 -1.761566 2.551122 -0.008926 15 1 0 -2.740440 -1.039600 0.010236 16 1 0 -1.761478 -2.551182 0.008223 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2169080 2.3558826 1.3599580 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 186.6682137421 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\js6815\Desktop\year3 computational lab\ex3\optimization\jsheny3_ex3_opt_Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000148 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872987679546E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-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 -0.001420379 -0.000056895 -0.000005192 2 6 0.001990901 0.000408970 -0.000099885 3 6 0.001353419 0.001534673 0.000004540 4 6 -0.000776331 -0.001219719 0.000013919 5 1 -0.000101136 -0.000172223 0.000079449 6 1 0.000031706 -0.000354224 -0.000017915 7 1 -0.000296750 0.000204337 0.000000417 8 1 -0.000200211 -0.000002261 -0.000056218 9 6 0.000118669 -0.000816799 0.000142608 10 6 -0.000560393 0.000513473 -0.000081169 11 6 -0.000016538 0.000023749 0.000074089 12 6 -0.000104742 -0.000028923 0.000077401 13 1 -0.000088061 0.000013508 -0.000010403 14 1 0.000108020 -0.000106173 -0.000082087 15 1 -0.000015971 -0.000093336 -0.000069543 16 1 -0.000022202 0.000151843 0.000029988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001990901 RMS 0.000543355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001645874 RMS 0.000312171 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -5.68D-05 DEPred=-6.55D-05 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-02 DXNew= 1.3875D+00 1.2968D-01 Trust test= 8.68D-01 RLast= 4.32D-02 DXMaxT set to 8.25D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02035 0.02153 0.02154 0.02155 0.02156 Eigenvalues --- 0.02157 0.02161 0.02260 0.02326 0.02383 Eigenvalues --- 0.02682 0.02689 0.02703 0.11908 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16018 Eigenvalues --- 0.16404 0.22000 0.22211 0.24448 0.25000 Eigenvalues --- 0.25990 0.33530 0.33715 0.33726 0.33831 Eigenvalues --- 0.37081 0.37217 0.37230 0.37231 0.42353 Eigenvalues --- 0.42482 0.44182 0.46465 0.47117 0.53917 Eigenvalues --- 0.68367 0.72168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.52626541D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88254 0.11746 Iteration 1 RMS(Cart)= 0.00106689 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54229 0.00163 0.00069 0.00185 0.00254 2.54483 R2 2.75570 0.00021 0.00018 -0.00006 0.00012 2.75582 R3 2.05688 0.00020 0.00016 0.00026 0.00042 2.05730 R4 2.05899 0.00032 -0.00008 0.00093 0.00085 2.05985 R5 2.78556 -0.00022 0.00061 -0.00159 -0.00098 2.78458 R6 2.54225 0.00165 0.00069 0.00188 0.00257 2.54482 R7 2.05899 0.00032 -0.00008 0.00094 0.00086 2.05985 R8 2.78556 -0.00020 0.00063 -0.00159 -0.00096 2.78460 R9 2.05689 0.00020 0.00016 0.00026 0.00042 2.05731 R10 2.81291 -0.00063 0.00053 -0.00209 -0.00155 2.81136 R11 2.53874 -0.00006 -0.00015 0.00037 0.00022 2.53896 R12 2.53888 -0.00014 -0.00018 0.00033 0.00015 2.53903 R13 2.04109 -0.00009 -0.00012 -0.00011 -0.00023 2.04086 R14 2.04051 -0.00014 -0.00008 -0.00033 -0.00041 2.04010 R15 2.04107 -0.00008 -0.00013 -0.00008 -0.00021 2.04085 R16 2.04048 -0.00014 -0.00010 -0.00029 -0.00039 2.04009 A1 2.10633 -0.00019 -0.00003 -0.00008 -0.00011 2.10622 A2 2.12995 0.00009 -0.00038 0.00009 -0.00029 2.12966 A3 2.04690 0.00011 0.00041 0.00000 0.00040 2.04731 A4 2.12219 -0.00007 -0.00041 -0.00047 -0.00088 2.12130 A5 2.13313 -0.00017 0.00008 -0.00089 -0.00080 2.13232 A6 2.02787 0.00024 0.00032 0.00136 0.00168 2.02956 A7 2.12222 -0.00008 -0.00042 -0.00049 -0.00090 2.12132 A8 2.13316 -0.00018 0.00010 -0.00093 -0.00083 2.13233 A9 2.02781 0.00025 0.00032 0.00141 0.00173 2.02954 A10 2.10635 -0.00020 -0.00002 -0.00010 -0.00013 2.10622 A11 2.04690 0.00011 0.00040 0.00001 0.00041 2.04731 A12 2.12994 0.00009 -0.00038 0.00010 -0.00028 2.12966 A13 2.04367 0.00037 -0.00009 0.00104 0.00095 2.04462 A14 2.09672 -0.00012 0.00008 -0.00054 -0.00046 2.09626 A15 2.14279 -0.00025 0.00001 -0.00049 -0.00048 2.14231 A16 2.04371 0.00037 -0.00004 0.00096 0.00092 2.04463 A17 2.09681 -0.00014 0.00004 -0.00057 -0.00052 2.09629 A18 2.14266 -0.00023 0.00000 -0.00040 -0.00040 2.14226 A19 2.15852 0.00000 -0.00042 0.00044 0.00002 2.15854 A20 2.15306 0.00004 -0.00052 0.00066 0.00014 2.15320 A21 1.97161 -0.00004 0.00094 -0.00110 -0.00016 1.97145 A22 2.15833 0.00002 -0.00045 0.00056 0.00011 2.15844 A23 2.15292 0.00005 -0.00056 0.00077 0.00021 2.15313 A24 1.97193 -0.00007 0.00101 -0.00133 -0.00032 1.97161 D1 3.13987 0.00002 -0.00001 0.00097 0.00096 3.14083 D2 -0.00308 0.00003 -0.00041 0.00178 0.00137 -0.00171 D3 -0.00233 0.00002 -0.00001 0.00101 0.00100 -0.00133 D4 3.13791 0.00004 -0.00041 0.00182 0.00141 3.13932 D5 0.00016 -0.00003 0.00033 -0.00176 -0.00143 -0.00127 D6 -3.14056 -0.00004 0.00036 -0.00216 -0.00180 3.14083 D7 -3.14085 -0.00003 0.00033 -0.00180 -0.00147 3.14087 D8 0.00161 -0.00004 0.00037 -0.00220 -0.00183 -0.00022 D9 0.00704 -0.00001 0.00018 -0.00055 -0.00037 0.00667 D10 -3.13308 -0.00002 0.00011 -0.00067 -0.00056 -3.13364 D11 -3.13584 0.00000 -0.00020 0.00022 0.00002 -3.13582 D12 0.00723 0.00000 -0.00027 0.00010 -0.00017 0.00706 D13 3.14118 0.00000 0.00013 -0.00015 -0.00002 3.14116 D14 -0.00133 0.00001 0.00009 0.00027 0.00037 -0.00096 D15 -0.00156 0.00001 -0.00002 0.00046 0.00044 -0.00111 D16 3.13912 0.00001 -0.00005 0.00089 0.00083 3.13995 D17 0.00557 0.00002 -0.00019 0.00072 0.00053 0.00610 D18 -3.13367 -0.00002 0.00012 -0.00098 -0.00086 -3.13453 D19 -3.13711 0.00002 -0.00033 0.00130 0.00097 -3.13614 D20 0.00684 -0.00002 -0.00002 -0.00040 -0.00042 0.00642 D21 -0.00795 -0.00002 0.00012 -0.00070 -0.00058 -0.00853 D22 3.13213 -0.00001 0.00019 -0.00058 -0.00039 3.13174 D23 3.13122 0.00002 -0.00021 0.00105 0.00085 3.13207 D24 -0.01188 0.00003 -0.00013 0.00117 0.00104 -0.01084 D25 3.14039 0.00003 0.00047 -0.00001 0.00046 3.14085 D26 0.00052 -0.00005 -0.00016 -0.00123 -0.00139 -0.00086 D27 0.00129 -0.00001 0.00080 -0.00182 -0.00102 0.00028 D28 -3.13858 -0.00009 0.00017 -0.00303 -0.00286 -3.14144 D29 -3.14063 -0.00006 -0.00218 0.00060 -0.00159 3.14097 D30 0.00035 -0.00002 -0.00189 0.00119 -0.00069 -0.00035 D31 0.00252 -0.00006 -0.00226 0.00047 -0.00179 0.00074 D32 -3.13969 -0.00003 -0.00196 0.00107 -0.00089 -3.14058 Item Value Threshold Converged? Maximum Force 0.001646 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.002456 0.001800 NO RMS Displacement 0.001067 0.001200 YES Predicted change in Energy=-7.072587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.406181 -0.385611 0.018415 2 6 0 -6.059624 -0.402429 0.021375 3 6 0 -7.474156 2.051265 -0.015545 4 6 0 -8.134459 0.877681 -0.001349 5 1 0 -7.994929 -1.301286 0.029965 6 1 0 -5.501087 -1.338351 0.036767 7 1 0 -8.004195 3.003623 -0.030790 8 1 0 -9.221965 0.827153 -0.003552 9 6 0 -6.002395 2.123611 -0.010575 10 6 0 -5.259440 0.834773 0.002941 11 6 0 -5.386298 3.317568 -0.017039 12 6 0 -3.917444 0.769478 -0.002570 13 1 0 -4.313023 3.437625 -0.013240 14 1 0 -5.915218 4.258648 -0.026704 15 1 0 -3.275787 1.638055 -0.016445 16 1 0 -3.368179 -0.159877 0.006201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346665 0.000000 3 C 2.438060 2.832469 0.000000 4 C 1.458316 2.438060 1.346663 0.000000 5 H 1.088678 2.133875 3.393063 2.183655 0.000000 6 H 2.130125 1.090023 3.922402 3.441932 2.494126 7 H 3.441939 3.922405 1.090027 2.130133 4.305348 8 H 2.183655 3.393065 2.133876 1.088681 2.457030 9 C 2.875351 2.526889 1.473547 2.469438 3.962544 10 C 2.469427 1.473534 2.526888 2.875342 3.470789 11 C 4.218378 3.780637 2.441859 3.675008 5.304807 12 C 3.675045 2.441900 3.780655 4.218404 4.573293 13 H 4.917902 4.218748 3.451777 4.599656 6.001299 14 H 4.877925 4.663561 2.702398 4.044331 5.936437 15 H 4.599629 3.451775 4.218654 4.917833 5.559872 16 H 4.044324 2.702395 4.663547 4.877910 4.765521 6 7 8 9 10 6 H 0.000000 7 H 5.012270 0.000000 8 H 4.305341 2.494138 0.000000 9 C 3.498390 2.186786 3.470804 0.000000 10 C 2.186780 3.498389 3.962537 1.487705 0.000000 11 C 4.657645 2.636690 4.573258 1.343559 2.486114 12 C 2.636744 4.657654 5.304835 2.486114 1.343595 13 H 4.921783 3.716641 5.559889 2.140239 2.769622 14 H 5.612659 2.436992 4.765529 2.136878 3.486237 15 H 3.716690 4.921668 6.001229 2.769510 2.140214 16 H 2.437013 5.612641 5.936424 3.486214 2.136868 11 12 13 14 15 11 C 0.000000 12 C 2.941175 0.000000 13 H 1.079976 2.697334 0.000000 14 H 1.079575 4.020696 1.800358 0.000000 15 H 2.697225 1.079973 2.077095 3.719437 0.000000 16 H 4.020692 1.079568 3.719560 5.100182 1.800446 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 1.848931 -0.729140 -0.002927 2 6 0 0.690735 -1.416222 -0.005356 3 6 0 0.690710 1.416228 0.005009 4 6 0 1.848916 0.729164 0.003166 5 1 0 2.816335 -1.228484 -0.004858 6 1 0 0.674302 -2.506109 -0.010614 7 1 0 0.674246 2.506119 0.009952 8 1 0 2.816315 1.228524 0.005624 9 6 0 -0.620475 0.743842 -0.000349 10 6 0 -0.620451 -0.743864 0.000083 11 6 0 -1.750518 1.470559 -0.006466 12 6 0 -1.750531 -1.470586 0.006641 13 1 0 -2.740302 1.038526 -0.011266 14 1 0 -1.762291 2.550070 -0.006981 15 1 0 -2.740264 -1.038445 0.011413 16 1 0 -1.762244 -2.550090 0.007930 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2176709 2.3556237 1.3600081 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 186.6634026290 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\js6815\Desktop\year3 computational lab\ex3\optimization\jsheny3_ex3_opt_Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872909370957E-01 A.U. after 9 cycles NFock= 8 Conv=0.75D-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 -0.000073542 0.000053299 -0.000014964 2 6 0.000181966 0.000085051 -0.000033279 3 6 0.000168338 0.000115389 0.000009128 4 6 0.000007323 -0.000090369 0.000009713 5 1 0.000014428 -0.000011555 0.000045796 6 1 -0.000075494 -0.000052957 -0.000012115 7 1 -0.000083534 -0.000041026 0.000012951 8 1 -0.000001815 0.000018413 -0.000033110 9 6 0.000023418 -0.000216980 0.000032888 10 6 -0.000132938 0.000135506 -0.000017615 11 6 -0.000023395 0.000009255 -0.000029667 12 6 -0.000057664 -0.000023955 0.000009476 13 1 -0.000016350 0.000019104 0.000016380 14 1 0.000041657 -0.000019044 -0.000000257 15 1 0.000016045 -0.000029557 -0.000016324 16 1 0.000011555 0.000049425 0.000020998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216980 RMS 0.000067593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165129 RMS 0.000036315 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -7.83D-06 DEPred=-7.07D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-03 DXNew= 1.3875D+00 2.5558D-02 Trust test= 1.11D+00 RLast= 8.52D-03 DXMaxT set to 8.25D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02000 0.02150 0.02153 0.02154 0.02155 Eigenvalues --- 0.02157 0.02161 0.02280 0.02325 0.02366 Eigenvalues --- 0.02669 0.02682 0.02715 0.11975 0.14703 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16082 0.22000 0.22102 0.24449 0.24998 Eigenvalues --- 0.25969 0.33564 0.33714 0.33726 0.33867 Eigenvalues --- 0.36857 0.37205 0.37230 0.37231 0.42148 Eigenvalues --- 0.42360 0.44527 0.46465 0.46904 0.53932 Eigenvalues --- 0.70488 0.74429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.36927749D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14367 -0.12730 -0.01636 Iteration 1 RMS(Cart)= 0.00045756 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54483 0.00002 0.00027 -0.00009 0.00018 2.54501 R2 2.75582 -0.00007 -0.00001 -0.00023 -0.00024 2.75558 R3 2.05730 0.00000 0.00004 -0.00001 0.00003 2.05733 R4 2.05985 0.00001 0.00013 -0.00007 0.00007 2.05991 R5 2.78458 -0.00006 -0.00023 -0.00003 -0.00026 2.78432 R6 2.54482 0.00002 0.00027 -0.00009 0.00018 2.54501 R7 2.05985 0.00000 0.00013 -0.00008 0.00006 2.05991 R8 2.78460 -0.00006 -0.00023 -0.00004 -0.00026 2.78434 R9 2.05731 0.00000 0.00004 -0.00001 0.00002 2.05733 R10 2.81136 -0.00017 -0.00030 -0.00021 -0.00051 2.81085 R11 2.53896 0.00001 0.00005 0.00006 0.00011 2.53907 R12 2.53903 -0.00003 0.00005 -0.00001 0.00003 2.53906 R13 2.04086 -0.00001 -0.00002 -0.00004 -0.00005 2.04081 R14 2.04010 -0.00004 -0.00005 -0.00009 -0.00013 2.03997 R15 2.04085 -0.00001 -0.00001 -0.00004 -0.00005 2.04080 R16 2.04009 -0.00004 -0.00004 -0.00009 -0.00013 2.03996 A1 2.10622 -0.00001 -0.00001 0.00002 0.00001 2.10623 A2 2.12966 -0.00002 0.00001 -0.00020 -0.00019 2.12947 A3 2.04731 0.00002 0.00000 0.00018 0.00018 2.04749 A4 2.12130 -0.00008 -0.00007 -0.00061 -0.00068 2.12062 A5 2.13232 -0.00002 -0.00013 -0.00003 -0.00016 2.13216 A6 2.02956 0.00011 0.00020 0.00064 0.00084 2.03040 A7 2.12132 -0.00008 -0.00007 -0.00062 -0.00069 2.12063 A8 2.13233 -0.00002 -0.00013 -0.00003 -0.00016 2.13217 A9 2.02954 0.00011 0.00020 0.00065 0.00085 2.03039 A10 2.10622 -0.00001 -0.00002 0.00003 0.00001 2.10623 A11 2.04731 0.00002 0.00000 0.00018 0.00018 2.04749 A12 2.12966 -0.00002 0.00001 -0.00020 -0.00019 2.12947 A13 2.04462 0.00003 0.00015 0.00000 0.00015 2.04477 A14 2.09626 -0.00001 -0.00008 -0.00001 -0.00009 2.09617 A15 2.14231 -0.00002 -0.00007 0.00001 -0.00006 2.14225 A16 2.04463 0.00003 0.00014 0.00001 0.00015 2.04478 A17 2.09629 -0.00002 -0.00008 -0.00004 -0.00012 2.09617 A18 2.14226 -0.00001 -0.00006 0.00003 -0.00003 2.14224 A19 2.15854 0.00001 0.00006 -0.00001 0.00005 2.15859 A20 2.15320 0.00002 0.00009 0.00004 0.00013 2.15333 A21 1.97145 -0.00003 -0.00015 -0.00003 -0.00019 1.97126 A22 2.15844 0.00002 0.00008 0.00003 0.00011 2.15855 A23 2.15313 0.00003 0.00011 0.00006 0.00017 2.15330 A24 1.97161 -0.00004 -0.00019 -0.00009 -0.00028 1.97133 D1 3.14083 0.00001 0.00014 0.00020 0.00034 3.14116 D2 -0.00171 0.00001 0.00025 0.00047 0.00072 -0.00099 D3 -0.00133 0.00001 0.00015 0.00064 0.00079 -0.00054 D4 3.13932 0.00002 0.00026 0.00091 0.00117 3.14049 D5 -0.00127 -0.00001 -0.00025 -0.00050 -0.00075 -0.00202 D6 3.14083 -0.00002 -0.00031 -0.00059 -0.00090 3.13993 D7 3.14087 -0.00002 -0.00026 -0.00093 -0.00118 3.13968 D8 -0.00022 -0.00002 -0.00031 -0.00102 -0.00133 -0.00155 D9 0.00667 -0.00001 -0.00008 -0.00020 -0.00028 0.00639 D10 -3.13364 -0.00001 -0.00010 -0.00050 -0.00059 -3.13423 D11 -3.13582 0.00000 0.00003 0.00005 0.00008 -3.13573 D12 0.00706 0.00000 0.00001 -0.00024 -0.00023 0.00683 D13 3.14116 0.00001 -0.00002 0.00045 0.00042 3.14158 D14 -0.00096 0.00001 0.00004 0.00054 0.00058 -0.00038 D15 -0.00111 0.00001 0.00007 0.00026 0.00032 -0.00079 D16 3.13995 0.00001 0.00013 0.00035 0.00048 3.14043 D17 0.00610 0.00000 0.00010 0.00000 0.00010 0.00620 D18 -3.13453 0.00000 -0.00014 0.00008 -0.00006 -3.13459 D19 -3.13614 0.00000 0.00019 -0.00018 0.00001 -3.13613 D20 0.00642 0.00000 -0.00006 -0.00010 -0.00015 0.00626 D21 -0.00853 0.00000 -0.00010 -0.00004 -0.00014 -0.00867 D22 3.13174 0.00000 -0.00008 0.00027 0.00018 3.13192 D23 3.13207 0.00000 0.00015 -0.00012 0.00003 3.13210 D24 -0.01084 0.00001 0.00017 0.00018 0.00035 -0.01049 D25 3.14085 -0.00001 0.00000 -0.00054 -0.00054 3.14030 D26 -0.00086 0.00000 -0.00018 0.00018 0.00000 -0.00086 D27 0.00028 -0.00002 -0.00026 -0.00046 -0.00071 -0.00044 D28 -3.14144 0.00000 -0.00043 0.00027 -0.00017 3.14158 D29 3.14097 -0.00001 0.00008 -0.00054 -0.00047 3.14050 D30 -0.00035 -0.00002 0.00016 -0.00079 -0.00062 -0.00097 D31 0.00074 -0.00002 0.00006 -0.00085 -0.00080 -0.00006 D32 -3.14058 -0.00002 0.00015 -0.00110 -0.00095 -3.14154 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002154 0.001800 NO RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-3.660648D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.406129 -0.385509 0.018527 2 6 0 -6.059475 -0.402343 0.020998 3 6 0 -7.474019 2.051346 -0.015582 4 6 0 -8.134350 0.877666 -0.001509 5 1 0 -7.994719 -1.301291 0.031105 6 1 0 -5.501564 -1.338681 0.036278 7 1 0 -8.004744 3.003360 -0.030631 8 1 0 -9.221876 0.827322 -0.004161 9 6 0 -6.002386 2.123472 -0.010603 10 6 0 -5.259556 0.834869 0.002640 11 6 0 -5.386199 3.317451 -0.017009 12 6 0 -3.917540 0.769621 -0.002685 13 1 0 -4.312954 3.437510 -0.012712 14 1 0 -5.914911 4.258567 -0.026630 15 1 0 -3.275835 1.638122 -0.016916 16 1 0 -3.368122 -0.159555 0.006749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346761 0.000000 3 C 2.438039 2.832466 0.000000 4 C 1.458190 2.438039 1.346760 0.000000 5 H 1.088693 2.133864 3.393153 2.183670 0.000000 6 H 2.129841 1.090058 3.922442 3.441683 2.493441 7 H 3.441684 3.922442 1.090058 2.129841 4.305105 8 H 2.183669 3.393153 2.133863 1.088694 2.457265 9 C 2.875122 2.526658 1.473407 2.469289 3.962339 10 C 2.469281 1.473398 2.526657 2.875116 3.470606 11 C 4.218209 3.780425 2.441723 3.674932 5.304665 12 C 3.674919 2.441710 3.780414 4.218195 4.573096 13 H 4.917741 4.218524 3.451635 4.599565 6.001129 14 H 4.877829 4.663395 2.702362 4.044383 5.936410 15 H 4.599529 3.451607 4.218472 4.917693 5.559705 16 H 4.044341 2.702320 4.663365 4.877789 4.765454 6 7 8 9 10 6 H 0.000000 7 H 5.012355 0.000000 8 H 4.305105 2.493442 0.000000 9 C 3.498503 2.187245 3.470614 0.000000 10 C 2.187239 3.498502 3.962333 1.487438 0.000000 11 C 4.657865 2.637350 4.573109 1.343620 2.485888 12 C 2.637344 4.657855 5.304651 2.485872 1.343612 13 H 4.922112 3.717273 5.559737 2.140299 2.769483 14 H 5.612842 2.437820 4.765498 2.136947 3.485980 15 H 3.717264 4.922057 6.001081 2.769420 2.140268 16 H 2.437782 5.612815 5.936370 3.485952 2.136918 11 12 13 14 15 11 C 0.000000 12 C 2.940851 0.000000 13 H 1.079948 2.697051 0.000000 14 H 1.079504 4.020300 1.800165 0.000000 15 H 2.696996 1.079945 2.076881 3.719080 0.000000 16 H 4.020295 1.079499 3.719135 5.099711 1.800200 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 1.848881 -0.729061 -0.003146 2 6 0 0.690614 -1.416215 -0.005110 3 6 0 0.690572 1.416233 0.005018 4 6 0 1.848858 0.729114 0.003273 5 1 0 2.816212 -1.228576 -0.006123 6 1 0 0.674941 -2.506148 -0.010292 7 1 0 0.674865 2.506167 0.009809 8 1 0 2.816175 1.228658 0.006196 9 6 0 -0.620385 0.743707 -0.000370 10 6 0 -0.620354 -0.743731 0.000278 11 6 0 -1.750523 1.470386 -0.006517 12 6 0 -1.750466 -1.470436 0.006624 13 1 0 -2.740275 1.038354 -0.011830 14 1 0 -1.762506 2.549823 -0.007038 15 1 0 -2.740210 -1.038393 0.011769 16 1 0 -1.762386 -2.549868 0.007209 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180879 2.3557691 1.3601312 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 186.6675538664 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\js6815\Desktop\year3 computational lab\ex3\optimization\jsheny3_ex3_opt_Xylylene.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=898255. 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) = 0.872905252736E-01 A.U. after 8 cycles NFock= 7 Conv=0.76D-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 0.000014440 -0.000004885 0.000001474 2 6 -0.000005806 -0.000013683 0.000003004 3 6 -0.000007863 0.000004726 0.000009798 4 6 0.000002562 0.000014209 0.000005162 5 1 0.000006905 0.000000189 0.000013195 6 1 -0.000019908 0.000004941 -0.000011807 7 1 -0.000005338 -0.000019903 0.000001509 8 1 0.000003664 0.000005788 -0.000018313 9 6 0.000015925 0.000028390 -0.000003915 10 6 0.000024871 0.000007215 -0.000011204 11 6 -0.000031723 -0.000029403 0.000012456 12 6 -0.000036271 -0.000011946 0.000013981 13 1 0.000001325 0.000009815 -0.000005660 14 1 0.000010469 0.000001658 -0.000004274 15 1 0.000014486 -0.000005267 -0.000004432 16 1 0.000012261 0.000008156 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036271 RMS 0.000013507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025084 RMS 0.000009105 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -4.12D-07 DEPred=-3.66D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.88D-03 DXMaxT set to 8.25D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.01724 0.02116 0.02153 0.02155 0.02155 Eigenvalues --- 0.02157 0.02170 0.02277 0.02322 0.02361 Eigenvalues --- 0.02679 0.02683 0.02776 0.12085 0.13565 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16025 Eigenvalues --- 0.16089 0.22000 0.22357 0.24450 0.24997 Eigenvalues --- 0.25871 0.33709 0.33716 0.33726 0.34008 Eigenvalues --- 0.37066 0.37202 0.37230 0.37233 0.42353 Eigenvalues --- 0.44255 0.44657 0.46465 0.47627 0.54077 Eigenvalues --- 0.71527 0.73230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.49315967D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16583 -0.17730 0.01081 0.00067 Iteration 1 RMS(Cart)= 0.00017706 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54501 -0.00002 0.00001 -0.00001 -0.00001 2.54500 R2 2.75558 0.00000 -0.00004 0.00003 -0.00001 2.75557 R3 2.05733 0.00000 0.00000 -0.00001 -0.00001 2.05733 R4 2.05991 -0.00001 0.00000 -0.00004 -0.00003 2.05988 R5 2.78432 0.00001 -0.00003 0.00003 0.00000 2.78432 R6 2.54501 -0.00002 0.00000 -0.00001 -0.00001 2.54500 R7 2.05991 -0.00001 0.00000 -0.00004 -0.00004 2.05987 R8 2.78434 0.00001 -0.00003 0.00001 -0.00002 2.78432 R9 2.05733 0.00000 0.00000 -0.00001 -0.00001 2.05733 R10 2.81085 0.00002 -0.00006 0.00005 -0.00002 2.81083 R11 2.53907 -0.00003 0.00002 -0.00007 -0.00005 2.53902 R12 2.53906 -0.00001 0.00000 -0.00003 -0.00003 2.53903 R13 2.04081 0.00000 -0.00001 0.00001 0.00000 2.04081 R14 2.03997 0.00000 -0.00002 0.00000 -0.00002 2.03995 R15 2.04080 0.00000 -0.00001 0.00002 0.00001 2.04081 R16 2.03996 0.00000 -0.00002 0.00001 -0.00001 2.03995 A1 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A2 2.12947 -0.00001 -0.00003 -0.00001 -0.00004 2.12943 A3 2.04749 0.00000 0.00003 0.00001 0.00004 2.04753 A4 2.12062 -0.00002 -0.00011 -0.00004 -0.00015 2.12048 A5 2.13216 0.00000 -0.00002 0.00002 0.00000 2.13217 A6 2.03040 0.00001 0.00012 0.00002 0.00014 2.03054 A7 2.12063 -0.00002 -0.00011 -0.00004 -0.00014 2.12048 A8 2.13217 0.00000 -0.00002 0.00002 0.00000 2.13217 A9 2.03039 0.00001 0.00012 0.00002 0.00014 2.03054 A10 2.10623 0.00000 0.00000 -0.00001 0.00000 2.10623 A11 2.04749 0.00000 0.00003 0.00001 0.00004 2.04753 A12 2.12947 -0.00001 -0.00003 -0.00001 -0.00004 2.12943 A13 2.04477 -0.00001 0.00001 -0.00001 0.00001 2.04477 A14 2.09617 -0.00001 -0.00001 -0.00004 -0.00005 2.09612 A15 2.14225 0.00001 0.00000 0.00005 0.00004 2.14229 A16 2.04478 -0.00001 0.00001 -0.00002 -0.00001 2.04477 A17 2.09617 -0.00001 -0.00001 -0.00003 -0.00005 2.09612 A18 2.14224 0.00002 0.00000 0.00005 0.00005 2.14229 A19 2.15859 0.00001 0.00001 0.00005 0.00006 2.15865 A20 2.15333 0.00001 0.00002 0.00006 0.00007 2.15341 A21 1.97126 -0.00001 -0.00002 -0.00011 -0.00013 1.97113 A22 2.15855 0.00001 0.00001 0.00007 0.00009 2.15864 A23 2.15330 0.00001 0.00002 0.00008 0.00010 2.15340 A24 1.97133 -0.00002 -0.00004 -0.00015 -0.00019 1.97114 D1 3.14116 0.00001 0.00004 0.00035 0.00040 3.14156 D2 -0.00099 0.00000 0.00010 0.00019 0.00029 -0.00069 D3 -0.00054 0.00001 0.00012 0.00026 0.00038 -0.00017 D4 3.14049 0.00000 0.00018 0.00010 0.00027 3.14077 D5 -0.00202 -0.00001 -0.00011 -0.00030 -0.00040 -0.00242 D6 3.13993 -0.00001 -0.00013 -0.00049 -0.00062 3.13931 D7 3.13968 -0.00001 -0.00018 -0.00021 -0.00038 3.13930 D8 -0.00155 -0.00001 -0.00020 -0.00040 -0.00060 -0.00215 D9 0.00639 0.00000 -0.00004 -0.00001 -0.00005 0.00634 D10 -3.13423 0.00000 -0.00009 -0.00009 -0.00018 -3.13441 D11 -3.13573 0.00000 0.00001 -0.00016 -0.00015 -3.13588 D12 0.00683 -0.00001 -0.00004 -0.00024 -0.00028 0.00656 D13 3.14158 0.00000 0.00007 0.00001 0.00008 -3.14152 D14 -0.00038 0.00000 0.00009 0.00021 0.00030 -0.00008 D15 -0.00079 0.00000 0.00005 0.00021 0.00026 -0.00053 D16 3.14043 0.00001 0.00007 0.00041 0.00048 3.14092 D17 0.00620 0.00000 0.00001 -0.00003 -0.00002 0.00618 D18 -3.13459 0.00000 0.00000 -0.00012 -0.00012 -3.13471 D19 -3.13613 0.00000 -0.00001 0.00016 0.00015 -3.13598 D20 0.00626 0.00000 -0.00002 0.00007 0.00005 0.00631 D21 -0.00867 0.00000 -0.00002 -0.00007 -0.00009 -0.00876 D22 3.13192 0.00000 0.00004 0.00001 0.00004 3.13197 D23 3.13210 0.00000 -0.00001 0.00002 0.00001 3.13211 D24 -0.01049 0.00000 0.00005 0.00010 0.00014 -0.01035 D25 3.14030 0.00001 -0.00009 0.00031 0.00022 3.14052 D26 -0.00086 0.00000 0.00002 -0.00016 -0.00014 -0.00100 D27 -0.00044 0.00000 -0.00010 0.00022 0.00011 -0.00033 D28 3.14158 0.00000 0.00001 -0.00025 -0.00025 3.14133 D29 3.14050 0.00000 -0.00007 -0.00003 -0.00010 3.14040 D30 -0.00097 0.00000 -0.00011 0.00020 0.00009 -0.00088 D31 -0.00006 0.00000 -0.00012 -0.00011 -0.00023 -0.00029 D32 -3.14154 0.00000 -0.00016 0.00012 -0.00004 -3.14158 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000905 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-2.996100D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0901 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4734 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3468 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0901 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0887 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4874 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3436 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3436 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0799 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0799 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.6781 -DE/DX = 0.0 ! ! A2 A(2,1,5) 122.0095 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.3124 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.5028 -DE/DX = 0.0 ! ! A5 A(1,2,10) 122.1641 -DE/DX = 0.0 ! ! A6 A(6,2,10) 116.3331 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.503 -DE/DX = 0.0 ! ! A8 A(4,3,9) 122.1641 -DE/DX = 0.0 ! ! A9 A(7,3,9) 116.3329 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.6782 -DE/DX = 0.0 ! ! A11 A(1,4,8) 117.3123 -DE/DX = 0.0 ! ! A12 A(3,4,8) 122.0095 -DE/DX = 0.0 ! ! A13 A(3,9,10) 117.1565 -DE/DX = 0.0 ! ! A14 A(3,9,11) 120.1015 -DE/DX = 0.0 ! ! A15 A(10,9,11) 122.7419 -DE/DX = 0.0 ! ! A16 A(2,10,9) 117.1572 -DE/DX = 0.0 ! ! A17 A(2,10,12) 120.1016 -DE/DX = 0.0 ! ! A18 A(9,10,12) 122.7411 -DE/DX = 0.0 ! ! A19 A(9,11,13) 123.6781 -DE/DX = 0.0 ! ! A20 A(9,11,14) 123.3768 -DE/DX = 0.0 ! ! A21 A(13,11,14) 112.9451 -DE/DX = 0.0 ! ! A22 A(10,12,15) 123.6759 -DE/DX = 0.0 ! ! A23 A(10,12,16) 123.375 -DE/DX = 0.0 ! ! A24 A(15,12,16) 112.9491 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.9755 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -0.0564 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.0312 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) 179.9369 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.1157 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 179.9046 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 179.8906 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.089 -DE/DX = 0.0 ! ! D9 D(1,2,10,9) 0.3661 -DE/DX = 0.0 ! ! D10 D(1,2,10,12) -179.5782 -DE/DX = 0.0 ! ! D11 D(6,2,10,9) -179.6643 -DE/DX = 0.0 ! ! D12 D(6,2,10,12) 0.3915 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -180.0006 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) -0.0219 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) -0.045 -DE/DX = 0.0 ! ! D16 D(9,3,4,8) 179.9336 -DE/DX = 0.0 ! ! D17 D(4,3,9,10) 0.355 -DE/DX = 0.0 ! ! D18 D(4,3,9,11) -179.599 -DE/DX = 0.0 ! ! D19 D(7,3,9,10) -179.6872 -DE/DX = 0.0 ! ! D20 D(7,3,9,11) 0.3588 -DE/DX = 0.0 ! ! D21 D(3,9,10,2) -0.4966 -DE/DX = 0.0 ! ! D22 D(3,9,10,12) 179.4461 -DE/DX = 0.0 ! ! D23 D(11,9,10,2) 179.4561 -DE/DX = 0.0 ! ! D24 D(11,9,10,12) -0.6012 -DE/DX = 0.0 ! ! D25 D(3,9,11,13) 179.9262 -DE/DX = 0.0 ! ! D26 D(3,9,11,14) -0.0493 -DE/DX = 0.0 ! ! D27 D(10,9,11,13) -0.0252 -DE/DX = 0.0 ! ! D28 D(10,9,11,14) 179.9993 -DE/DX = 0.0 ! ! D29 D(2,10,12,15) 179.9376 -DE/DX = 0.0 ! ! D30 D(2,10,12,16) -0.0557 -DE/DX = 0.0 ! ! D31 D(9,10,12,15) -0.0035 -DE/DX = 0.0 ! ! D32 D(9,10,12,16) -179.9967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.406129 -0.385509 0.018527 2 6 0 -6.059475 -0.402343 0.020998 3 6 0 -7.474019 2.051346 -0.015582 4 6 0 -8.134350 0.877666 -0.001509 5 1 0 -7.994719 -1.301291 0.031105 6 1 0 -5.501564 -1.338681 0.036278 7 1 0 -8.004744 3.003360 -0.030631 8 1 0 -9.221876 0.827322 -0.004161 9 6 0 -6.002386 2.123472 -0.010603 10 6 0 -5.259556 0.834869 0.002640 11 6 0 -5.386199 3.317451 -0.017009 12 6 0 -3.917540 0.769621 -0.002685 13 1 0 -4.312954 3.437510 -0.012712 14 1 0 -5.914911 4.258567 -0.026630 15 1 0 -3.275835 1.638122 -0.016916 16 1 0 -3.368122 -0.159555 0.006749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346761 0.000000 3 C 2.438039 2.832466 0.000000 4 C 1.458190 2.438039 1.346760 0.000000 5 H 1.088693 2.133864 3.393153 2.183670 0.000000 6 H 2.129841 1.090058 3.922442 3.441683 2.493441 7 H 3.441684 3.922442 1.090058 2.129841 4.305105 8 H 2.183669 3.393153 2.133863 1.088694 2.457265 9 C 2.875122 2.526658 1.473407 2.469289 3.962339 10 C 2.469281 1.473398 2.526657 2.875116 3.470606 11 C 4.218209 3.780425 2.441723 3.674932 5.304665 12 C 3.674919 2.441710 3.780414 4.218195 4.573096 13 H 4.917741 4.218524 3.451635 4.599565 6.001129 14 H 4.877829 4.663395 2.702362 4.044383 5.936410 15 H 4.599529 3.451607 4.218472 4.917693 5.559705 16 H 4.044341 2.702320 4.663365 4.877789 4.765454 6 7 8 9 10 6 H 0.000000 7 H 5.012355 0.000000 8 H 4.305105 2.493442 0.000000 9 C 3.498503 2.187245 3.470614 0.000000 10 C 2.187239 3.498502 3.962333 1.487438 0.000000 11 C 4.657865 2.637350 4.573109 1.343620 2.485888 12 C 2.637344 4.657855 5.304651 2.485872 1.343612 13 H 4.922112 3.717273 5.559737 2.140299 2.769483 14 H 5.612842 2.437820 4.765498 2.136947 3.485980 15 H 3.717264 4.922057 6.001081 2.769420 2.140268 16 H 2.437782 5.612815 5.936370 3.485952 2.136918 11 12 13 14 15 11 C 0.000000 12 C 2.940851 0.000000 13 H 1.079948 2.697051 0.000000 14 H 1.079504 4.020300 1.800165 0.000000 15 H 2.696996 1.079945 2.076881 3.719080 0.000000 16 H 4.020295 1.079499 3.719135 5.099711 1.800200 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 1.848881 -0.729061 -0.003146 2 6 0 0.690614 -1.416215 -0.005110 3 6 0 0.690572 1.416233 0.005018 4 6 0 1.848858 0.729114 0.003273 5 1 0 2.816212 -1.228576 -0.006123 6 1 0 0.674941 -2.506148 -0.010292 7 1 0 0.674865 2.506167 0.009809 8 1 0 2.816175 1.228658 0.006196 9 6 0 -0.620385 0.743707 -0.000370 10 6 0 -0.620354 -0.743731 0.000278 11 6 0 -1.750523 1.470386 -0.006517 12 6 0 -1.750466 -1.470436 0.006624 13 1 0 -2.740275 1.038354 -0.011830 14 1 0 -1.762506 2.549823 -0.007038 15 1 0 -2.740210 -1.038393 0.011769 16 1 0 -1.762386 -2.549868 0.007209 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180879 2.3557691 1.3601312 ********************************************************************** 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 -- -1.08633 -1.00942 -0.98689 -0.89954 -0.83294 Alpha occ. eigenvalues -- -0.76412 -0.71656 -0.62562 -0.60220 -0.58932 Alpha occ. eigenvalues -- -0.52462 -0.52045 -0.50334 -0.48948 -0.48382 Alpha occ. eigenvalues -- -0.44509 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02503 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17106 0.19248 0.20048 Alpha virt. eigenvalues -- 0.20135 0.21487 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22519 0.22715 0.23028 0.23121 0.24285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138141 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169425 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169425 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138143 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853871 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849258 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849258 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853871 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.937912 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.937921 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.365999 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.365992 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.841794 0.000000 0.000000 0.000000 14 H 0.000000 0.843599 0.000000 0.000000 15 H 0.000000 0.000000 0.841793 0.000000 16 H 0.000000 0.000000 0.000000 0.843599 Mulliken charges: 1 1 C -0.138141 2 C -0.169425 3 C -0.169425 4 C -0.138143 5 H 0.146129 6 H 0.150742 7 H 0.150742 8 H 0.146129 9 C 0.062088 10 C 0.062079 11 C -0.365999 12 C -0.365992 13 H 0.158206 14 H 0.156401 15 H 0.158207 16 H 0.156401 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007988 2 C -0.018683 3 C -0.018683 4 C 0.007986 9 C 0.062088 10 C 0.062079 11 C -0.051392 12 C -0.051383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2470 Y= 0.0000 Z= -0.0005 Tot= 0.2470 N-N= 1.866675538664D+02 E-N=-3.231322093460D+02 KE=-2.480820513045D+01 1|1| IMPERIAL COLLEGE-CHWS-119|FOpt|RPM6|ZDO|C8H8|JS6815|21-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-7.4061290326,-0.3855087337,0.0185266903|C,-6.0594753 323,-0.4023434278,0.0209979811|C,-7.4740186805,2.0513463197,-0.0155818 237|C,-8.134350209,0.8776655625,-0.0015090458|H,-7.9947188087,-1.30129 11179,0.0311047249|H,-5.5015635111,-1.3386805984,0.0362775296|H,-8.004 7442187,3.0033598764,-0.0306306686|H,-9.2218763301,0.8273219661,-0.004 1614261|C,-6.0023862142,2.1234719098,-0.0106028868|C,-5.259556128,0.83 48685039,0.0026398648|C,-5.3861992296,3.3174509876,-0.0170093245|C,-3. 9175398058,0.7696209505,-0.0026854998|H,-4.3129542523,3.4375102519,-0. 0127124301|H,-5.9149109471,4.2585671798,-0.0266299679|H,-3.2758347533, 1.6381216166,-0.016916275|H,-3.3681218967,-0.1595552168,0.0067486476|| Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=7.569e-009|RMSF=1 .351e-005|Dipole=-0.0842105,-0.0485282,0.0006901|PG=C01 [X(C8H8)]||@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 16:37:57 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\js6815\Desktop\year3 computational lab\ex3\optimization\jsheny3_ex3_opt_Xylylene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-7.4061290326,-0.3855087337,0.0185266903 C,0,-6.0594753323,-0.4023434278,0.0209979811 C,0,-7.4740186805,2.0513463197,-0.0155818237 C,0,-8.134350209,0.8776655625,-0.0015090458 H,0,-7.9947188087,-1.3012911179,0.0311047249 H,0,-5.5015635111,-1.3386805984,0.0362775296 H,0,-8.0047442187,3.0033598764,-0.0306306686 H,0,-9.2218763301,0.8273219661,-0.0041614261 C,0,-6.0023862142,2.1234719098,-0.0106028868 C,0,-5.259556128,0.8348685039,0.0026398648 C,0,-5.3861992296,3.3174509876,-0.0170093245 C,0,-3.9175398058,0.7696209505,-0.0026854998 H,0,-4.3129542523,3.4375102519,-0.0127124301 H,0,-5.9149109471,4.2585671798,-0.0266299679 H,0,-3.2758347533,1.6381216166,-0.016916275 H,0,-3.3681218967,-0.1595552168,0.0067486476 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4582 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0901 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4734 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(3,9) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0887 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4874 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3436 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.3436 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0799 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.6781 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 122.0095 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.3124 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.5028 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 122.1641 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 116.3331 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.503 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 122.1641 calculate D2E/DX2 analytically ! ! A9 A(7,3,9) 116.3329 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.6782 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 117.3123 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 122.0095 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 117.1565 calculate D2E/DX2 analytically ! ! A14 A(3,9,11) 120.1015 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 122.7419 calculate D2E/DX2 analytically ! ! A16 A(2,10,9) 117.1572 calculate D2E/DX2 analytically ! ! A17 A(2,10,12) 120.1016 calculate D2E/DX2 analytically ! ! A18 A(9,10,12) 122.7411 calculate D2E/DX2 analytically ! ! A19 A(9,11,13) 123.6781 calculate D2E/DX2 analytically ! ! A20 A(9,11,14) 123.3768 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 112.9451 calculate D2E/DX2 analytically ! ! A22 A(10,12,15) 123.6759 calculate D2E/DX2 analytically ! ! A23 A(10,12,16) 123.375 calculate D2E/DX2 analytically ! ! A24 A(15,12,16) 112.9491 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 179.9755 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -0.0564 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) -0.0312 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) 179.9369 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.1157 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 179.9046 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 179.8906 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.089 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,9) 0.3661 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,12) -179.5782 calculate D2E/DX2 analytically ! ! D11 D(6,2,10,9) -179.6643 calculate D2E/DX2 analytically ! ! D12 D(6,2,10,12) 0.3915 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 179.9994 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) -0.0219 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) -0.045 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,8) 179.9336 calculate D2E/DX2 analytically ! ! D17 D(4,3,9,10) 0.355 calculate D2E/DX2 analytically ! ! D18 D(4,3,9,11) -179.599 calculate D2E/DX2 analytically ! ! D19 D(7,3,9,10) -179.6872 calculate D2E/DX2 analytically ! ! D20 D(7,3,9,11) 0.3588 calculate D2E/DX2 analytically ! ! D21 D(3,9,10,2) -0.4966 calculate D2E/DX2 analytically ! ! D22 D(3,9,10,12) 179.4461 calculate D2E/DX2 analytically ! ! D23 D(11,9,10,2) 179.4561 calculate D2E/DX2 analytically ! ! D24 D(11,9,10,12) -0.6012 calculate D2E/DX2 analytically ! ! D25 D(3,9,11,13) 179.9262 calculate D2E/DX2 analytically ! ! D26 D(3,9,11,14) -0.0493 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,13) -0.0252 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,14) 179.9993 calculate D2E/DX2 analytically ! ! D29 D(2,10,12,15) 179.9376 calculate D2E/DX2 analytically ! ! D30 D(2,10,12,16) -0.0557 calculate D2E/DX2 analytically ! ! D31 D(9,10,12,15) -0.0035 calculate D2E/DX2 analytically ! ! D32 D(9,10,12,16) -179.9967 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 -7.406129 -0.385509 0.018527 2 6 0 -6.059475 -0.402343 0.020998 3 6 0 -7.474019 2.051346 -0.015582 4 6 0 -8.134350 0.877666 -0.001509 5 1 0 -7.994719 -1.301291 0.031105 6 1 0 -5.501564 -1.338681 0.036278 7 1 0 -8.004744 3.003360 -0.030631 8 1 0 -9.221876 0.827322 -0.004161 9 6 0 -6.002386 2.123472 -0.010603 10 6 0 -5.259556 0.834869 0.002640 11 6 0 -5.386199 3.317451 -0.017009 12 6 0 -3.917540 0.769621 -0.002685 13 1 0 -4.312954 3.437510 -0.012712 14 1 0 -5.914911 4.258567 -0.026630 15 1 0 -3.275835 1.638122 -0.016916 16 1 0 -3.368122 -0.159555 0.006749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346761 0.000000 3 C 2.438039 2.832466 0.000000 4 C 1.458190 2.438039 1.346760 0.000000 5 H 1.088693 2.133864 3.393153 2.183670 0.000000 6 H 2.129841 1.090058 3.922442 3.441683 2.493441 7 H 3.441684 3.922442 1.090058 2.129841 4.305105 8 H 2.183669 3.393153 2.133863 1.088694 2.457265 9 C 2.875122 2.526658 1.473407 2.469289 3.962339 10 C 2.469281 1.473398 2.526657 2.875116 3.470606 11 C 4.218209 3.780425 2.441723 3.674932 5.304665 12 C 3.674919 2.441710 3.780414 4.218195 4.573096 13 H 4.917741 4.218524 3.451635 4.599565 6.001129 14 H 4.877829 4.663395 2.702362 4.044383 5.936410 15 H 4.599529 3.451607 4.218472 4.917693 5.559705 16 H 4.044341 2.702320 4.663365 4.877789 4.765454 6 7 8 9 10 6 H 0.000000 7 H 5.012355 0.000000 8 H 4.305105 2.493442 0.000000 9 C 3.498503 2.187245 3.470614 0.000000 10 C 2.187239 3.498502 3.962333 1.487438 0.000000 11 C 4.657865 2.637350 4.573109 1.343620 2.485888 12 C 2.637344 4.657855 5.304651 2.485872 1.343612 13 H 4.922112 3.717273 5.559737 2.140299 2.769483 14 H 5.612842 2.437820 4.765498 2.136947 3.485980 15 H 3.717264 4.922057 6.001081 2.769420 2.140268 16 H 2.437782 5.612815 5.936370 3.485952 2.136918 11 12 13 14 15 11 C 0.000000 12 C 2.940851 0.000000 13 H 1.079948 2.697051 0.000000 14 H 1.079504 4.020300 1.800165 0.000000 15 H 2.696996 1.079945 2.076881 3.719080 0.000000 16 H 4.020295 1.079499 3.719135 5.099711 1.800200 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 1.848881 -0.729061 -0.003146 2 6 0 0.690614 -1.416215 -0.005110 3 6 0 0.690572 1.416233 0.005018 4 6 0 1.848858 0.729114 0.003273 5 1 0 2.816212 -1.228576 -0.006123 6 1 0 0.674941 -2.506148 -0.010292 7 1 0 0.674865 2.506167 0.009809 8 1 0 2.816175 1.228658 0.006196 9 6 0 -0.620385 0.743707 -0.000370 10 6 0 -0.620354 -0.743731 0.000278 11 6 0 -1.750523 1.470386 -0.006517 12 6 0 -1.750466 -1.470436 0.006624 13 1 0 -2.740275 1.038354 -0.011830 14 1 0 -1.762506 2.549823 -0.007038 15 1 0 -2.740210 -1.038393 0.011769 16 1 0 -1.762386 -2.549868 0.007209 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180879 2.3557691 1.3601312 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 186.6675538664 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\js6815\Desktop\year3 computational lab\ex3\optimization\jsheny3_ex3_opt_Xylylene.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=898255. 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) = 0.872905252742E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -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=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-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 -- -1.08633 -1.00942 -0.98689 -0.89954 -0.83294 Alpha occ. eigenvalues -- -0.76412 -0.71656 -0.62562 -0.60220 -0.58932 Alpha occ. eigenvalues -- -0.52462 -0.52045 -0.50334 -0.48948 -0.48382 Alpha occ. eigenvalues -- -0.44509 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02503 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17106 0.19248 0.20048 Alpha virt. eigenvalues -- 0.20135 0.21487 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22519 0.22715 0.23028 0.23121 0.24285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138141 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169425 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138143 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853871 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849258 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849258 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853871 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.937912 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.937921 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.365999 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.365992 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.841794 0.000000 0.000000 0.000000 14 H 0.000000 0.843599 0.000000 0.000000 15 H 0.000000 0.000000 0.841793 0.000000 16 H 0.000000 0.000000 0.000000 0.843599 Mulliken charges: 1 1 C -0.138141 2 C -0.169425 3 C -0.169424 4 C -0.138143 5 H 0.146129 6 H 0.150742 7 H 0.150742 8 H 0.146129 9 C 0.062088 10 C 0.062079 11 C -0.365999 12 C -0.365992 13 H 0.158206 14 H 0.156401 15 H 0.158207 16 H 0.156401 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007988 2 C -0.018683 3 C -0.018683 4 C 0.007986 9 C 0.062088 10 C 0.062079 11 C -0.051392 12 C -0.051384 APT charges: 1 1 C -0.153133 2 C -0.193714 3 C -0.193712 4 C -0.153137 5 H 0.178367 6 H 0.172889 7 H 0.172888 8 H 0.178367 9 C 0.072205 10 C 0.072193 11 C -0.463294 12 C -0.463281 13 H 0.165533 14 H 0.221127 15 H 0.165530 16 H 0.221125 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025233 2 C -0.020825 3 C -0.020824 4 C 0.025230 9 C 0.072205 10 C 0.072193 11 C -0.076634 12 C -0.076626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2470 Y= 0.0000 Z= -0.0005 Tot= 0.2470 N-N= 1.866675538664D+02 E-N=-3.231322093443D+02 KE=-2.480820513081D+01 Exact polarizability: 107.321 0.000 101.900 -0.001 -0.125 13.026 Approx polarizability: 84.771 0.000 65.482 0.000 -0.038 8.424 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.2524 -0.1383 -0.0121 1.5640 2.3000 2.9887 Low frequencies --- 6.1859 194.5069 337.1782 Diagonal vibrational polarizability: 2.6994436 2.6603080 10.8003778 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 -- 6.1229 194.5069 337.1782 Red. masses -- 3.1294 3.1734 2.5156 Frc consts -- 0.0001 0.0707 0.1685 IR Inten -- 0.0000 0.8197 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 0.16 -0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 -0.18 -0.03 0.03 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 1 0.00 0.00 0.24 0.00 0.00 0.34 -0.03 -0.01 0.00 6 1 0.00 0.00 0.35 0.00 0.00 -0.40 -0.02 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 6 0.00 0.00 0.01 0.00 0.00 -0.15 -0.06 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 -0.15 -0.06 0.00 0.00 11 6 0.00 0.00 0.23 0.00 0.00 0.13 0.09 0.23 0.00 12 6 0.00 0.00 -0.23 0.00 0.00 0.13 0.09 -0.23 0.00 13 1 0.00 0.00 0.41 0.00 0.00 0.28 -0.01 0.49 0.00 14 1 0.00 0.00 0.25 0.00 0.00 0.22 0.36 0.24 0.00 15 1 0.00 0.00 -0.41 0.00 0.00 0.28 -0.01 -0.49 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 -- 386.3200 410.9505 419.8740 Red. masses -- 2.0942 2.2759 2.9212 Frc consts -- 0.1841 0.2265 0.3034 IR Inten -- 0.0001 9.3118 2.1092 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 -0.04 0.00 0.12 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 0.11 0.07 -0.02 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 1 0.00 0.00 0.58 0.00 0.00 0.02 0.04 0.18 0.00 6 1 0.00 0.00 -0.10 0.01 0.00 0.45 0.22 -0.02 -0.02 7 1 0.00 0.00 0.10 -0.01 0.00 0.45 -0.22 -0.02 -0.02 8 1 0.00 0.00 -0.58 0.00 0.00 0.02 -0.04 0.18 0.00 9 6 0.00 0.00 0.10 0.00 0.00 -0.20 0.02 -0.19 0.01 10 6 0.00 0.00 -0.10 0.00 0.00 -0.20 -0.02 -0.19 0.01 11 6 0.00 0.00 -0.03 0.00 0.00 0.06 0.17 0.04 0.00 12 6 0.00 0.00 0.03 0.00 0.00 0.06 -0.17 0.04 0.00 13 1 0.00 0.00 -0.30 0.00 0.01 -0.13 0.06 0.32 0.00 14 1 0.00 0.00 0.13 0.01 0.00 0.47 0.47 0.05 -0.01 15 1 0.00 0.00 0.30 0.00 0.01 -0.13 -0.06 0.32 0.01 16 1 0.00 0.00 -0.13 -0.01 0.00 0.47 -0.47 0.05 -0.01 7 8 9 A A A Frequencies -- 473.5606 553.9527 576.4934 Red. masses -- 4.7265 6.8519 1.0732 Frc consts -- 0.6245 1.2388 0.2102 IR Inten -- 0.4085 0.8622 12.3101 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 -0.01 2 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 0.02 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 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 0.11 6 1 0.08 -0.11 -0.01 0.04 0.33 -0.01 0.00 0.00 0.25 7 1 -0.08 -0.11 -0.01 0.04 -0.33 0.01 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 6 -0.19 0.01 0.01 -0.17 -0.02 0.00 0.00 0.00 -0.05 10 6 0.19 0.01 0.01 -0.17 0.02 0.00 0.00 0.00 -0.05 11 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 0.01 12 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 13 1 -0.20 0.40 0.00 -0.17 0.03 0.01 0.00 0.00 0.48 14 1 0.13 0.18 -0.01 -0.16 0.02 -0.01 0.00 0.00 -0.43 15 1 0.20 0.40 0.00 -0.17 -0.03 -0.01 0.00 0.00 0.48 16 1 -0.13 0.18 -0.01 -0.16 -0.02 0.01 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 595.0144 707.7472 805.5221 Red. masses -- 1.1189 2.6665 1.2631 Frc consts -- 0.2334 0.7870 0.4829 IR Inten -- 0.0005 0.0005 73.0095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.05 2 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 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 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 6 1 0.00 0.00 -0.20 0.00 0.00 0.48 0.00 0.00 -0.32 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 6 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.06 10 6 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 11 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.48 0.00 0.00 0.08 0.00 0.00 0.16 14 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 15 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 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 -- 817.6112 836.6971 895.8353 Red. masses -- 5.9929 3.4510 1.5246 Frc consts -- 2.3604 1.4234 0.7209 IR Inten -- 1.9408 0.7523 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.17 0.00 0.06 -0.02 0.00 0.00 0.00 0.08 2 6 0.07 0.23 0.00 0.12 -0.16 0.00 0.00 0.00 0.10 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 1 0.34 -0.05 -0.02 0.14 0.11 0.00 0.00 0.00 -0.39 6 1 -0.09 0.21 -0.01 0.26 -0.15 0.00 0.00 0.00 -0.56 7 1 0.09 0.21 -0.01 0.26 0.15 0.00 0.00 0.00 0.56 8 1 -0.34 -0.05 -0.02 0.14 -0.11 0.00 0.00 0.00 0.39 9 6 0.13 0.01 0.00 -0.05 0.16 0.00 0.00 0.00 0.08 10 6 -0.13 0.01 0.00 -0.05 -0.16 0.00 0.00 0.00 -0.08 11 6 0.15 -0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 12 6 -0.15 -0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 13 1 0.22 -0.23 0.01 -0.03 -0.11 0.00 0.00 0.00 -0.10 14 1 0.02 -0.06 0.00 -0.49 0.13 0.00 0.00 0.00 -0.06 15 1 -0.22 -0.23 0.01 -0.03 0.11 0.00 0.00 0.00 0.10 16 1 -0.02 -0.06 0.00 -0.49 -0.13 0.00 0.00 0.00 0.06 16 17 18 A A A Frequencies -- 951.5138 954.2271 958.9564 Red. masses -- 1.5681 1.5647 1.4495 Frc consts -- 0.8365 0.8394 0.7854 IR Inten -- 5.9298 2.6751 0.0358 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 2 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 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 1 0.08 0.05 0.00 0.08 0.17 0.01 0.00 0.00 -0.42 6 1 0.05 -0.07 0.00 0.11 -0.08 -0.01 0.00 0.00 0.54 7 1 0.05 0.07 0.00 -0.11 -0.08 -0.01 0.00 0.00 0.54 8 1 0.08 -0.05 0.00 -0.08 0.16 0.01 0.00 0.00 -0.42 9 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 10 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 11 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 12 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 13 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 14 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 15 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 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 -- 983.7895 1029.1901 1036.7776 Red. masses -- 1.6670 1.3927 1.3614 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0030 187.9476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 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 1 0.00 0.00 0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 6 1 0.00 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 0.07 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 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 10 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.04 11 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 13 1 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 0.49 14 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 0.49 15 1 0.00 0.00 0.07 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 -- 1099.1524 1163.6287 1194.5677 Red. masses -- 1.8782 1.4188 1.0638 Frc consts -- 1.3369 1.1319 0.8944 IR Inten -- 3.3474 16.1374 3.3843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 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 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 6 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 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 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 10 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 11 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 12 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 13 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 14 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 15 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 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 -- 1268.1053 1314.9939 1330.1296 Red. masses -- 1.3564 1.2502 1.1720 Frc consts -- 1.2852 1.2738 1.2217 IR Inten -- 0.0115 7.3945 33.1832 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 2 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 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 1 0.00 0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 6 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 -0.21 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 6 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 10 6 0.07 -0.09 0.00 0.00 0.05 0.00 0.06 -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 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 13 1 0.04 -0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 14 1 -0.14 0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 15 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 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 -- 1354.6665 1378.1513 1414.9731 Red. masses -- 1.5154 1.7719 6.0159 Frc consts -- 1.6385 1.9828 7.0965 IR Inten -- 2.0675 4.0508 23.3444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 -0.21 0.00 2 6 -0.08 0.05 0.00 -0.07 -0.01 0.00 -0.19 0.13 0.00 3 6 0.08 0.05 0.00 -0.07 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 1 0.15 0.32 0.00 0.12 0.12 0.00 0.24 0.36 0.00 6 1 0.20 0.03 0.00 0.53 -0.03 0.00 0.08 0.06 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 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 0.19 0.31 0.00 10 6 0.07 -0.04 0.00 -0.04 0.10 0.00 0.19 -0.31 0.00 11 6 -0.04 0.05 0.00 0.06 -0.02 0.00 -0.05 -0.02 0.00 12 6 0.04 0.05 0.00 0.06 0.02 0.00 -0.05 0.02 0.00 13 1 0.15 -0.41 0.00 -0.04 0.19 0.00 -0.06 0.12 0.00 14 1 0.34 0.04 0.00 -0.34 -0.04 0.00 0.23 0.02 0.00 15 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 -0.06 -0.12 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 -- 1715.6981 1748.4823 1748.5784 Red. masses -- 10.1080 9.7278 9.4727 Frc consts -- 17.5307 17.5222 17.0645 IR Inten -- 0.3031 1.3371 0.8916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 0.00 -0.07 -0.08 0.00 -0.26 -0.16 0.00 2 6 0.40 0.18 0.00 0.04 0.05 0.00 0.23 0.12 0.00 3 6 0.40 -0.18 0.00 0.11 -0.08 0.00 -0.21 0.10 0.00 4 6 -0.31 0.30 0.00 -0.14 0.13 0.00 0.23 -0.13 0.00 5 1 -0.22 -0.05 0.00 -0.08 -0.02 0.00 -0.05 0.19 0.00 6 1 -0.04 0.16 0.00 0.11 0.06 0.00 0.05 0.12 0.00 7 1 -0.04 -0.16 0.00 0.12 -0.09 0.00 -0.02 0.10 0.00 8 1 -0.22 0.05 0.00 -0.09 -0.03 0.00 0.03 0.19 0.00 9 6 -0.14 0.08 0.00 0.40 -0.33 0.00 -0.27 0.14 0.00 10 6 -0.14 -0.08 0.00 0.31 0.28 0.00 0.37 0.22 0.00 11 6 0.07 -0.06 0.00 -0.35 0.23 0.00 0.23 -0.14 0.00 12 6 0.07 0.06 0.00 -0.27 -0.18 0.00 -0.32 -0.20 0.00 13 1 0.03 0.01 0.00 -0.20 -0.11 0.00 0.14 0.08 0.00 14 1 0.01 -0.06 0.00 -0.02 0.21 0.00 -0.04 -0.14 0.00 15 1 0.03 -0.01 0.00 -0.15 0.08 0.00 -0.19 0.11 0.00 16 1 0.01 0.06 0.00 -0.03 -0.17 0.00 0.03 -0.19 0.00 34 35 36 A A A Frequencies -- 1765.9536 2726.9893 2727.0701 Red. masses -- 9.7938 1.0956 1.0942 Frc consts -- 17.9953 4.8004 4.7944 IR Inten -- 0.0373 42.7647 37.6412 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.14 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 0.04 -0.20 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 6 1 0.10 -0.15 0.00 0.00 0.05 0.00 0.00 0.10 0.00 7 1 -0.10 -0.15 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 8 1 -0.04 -0.20 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 9 6 -0.30 0.12 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.19 -0.12 0.00 -0.04 -0.06 0.00 0.03 0.04 0.00 12 6 -0.19 -0.12 0.00 -0.03 0.04 0.00 -0.04 0.06 0.00 13 1 0.10 0.04 0.00 0.57 0.20 0.00 -0.40 -0.15 0.00 14 1 -0.02 -0.12 0.00 -0.04 0.53 0.00 0.03 -0.39 0.00 15 1 -0.10 0.04 0.00 0.41 -0.14 0.00 0.56 -0.20 0.00 16 1 0.02 -0.12 0.00 -0.03 -0.38 0.00 -0.04 -0.53 0.00 37 38 39 A A A Frequencies -- 2744.9219 2748.5275 2755.5607 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7502 4.7592 4.8018 IR Inten -- 97.1995 38.8300 97.8312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 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 1 0.39 -0.20 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 6 1 0.01 0.54 0.00 0.01 0.60 0.00 -0.01 -0.44 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 14 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 15 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 16 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 2764.3905 2781.8810 2788.6404 Red. masses -- 1.0802 1.0543 1.0545 Frc consts -- 4.8635 4.8074 4.8317 IR Inten -- 190.7223 238.7475 115.3186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 0.54 -0.27 0.00 -0.03 0.02 0.00 -0.06 0.03 0.00 6 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 0.07 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 12 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 13 1 0.07 0.03 0.00 -0.43 -0.19 0.00 0.42 0.18 0.00 14 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.52 0.00 15 1 0.07 -0.03 0.00 0.43 -0.19 0.00 0.42 -0.18 0.00 16 1 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.53 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 560.81166 766.094261326.88760 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00003 Z 0.00000 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06528 Rotational constants (GHZ): 3.21809 2.35577 1.36013 Zero-point vibrational energy 325784.4 (Joules/Mol) 77.86435 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.81 279.85 485.12 555.83 591.27 (Kelvin) 604.10 681.35 797.01 829.44 856.09 1018.29 1158.97 1176.36 1203.82 1288.91 1369.01 1372.92 1379.72 1415.45 1480.77 1491.69 1581.43 1674.20 1718.71 1824.52 1891.98 1913.76 1949.06 1982.85 2035.83 2468.50 2515.67 2515.81 2540.81 3923.52 3923.64 3949.33 3954.51 3964.63 3977.34 4002.50 4012.23 Zero-point correction= 0.124085 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132162 Thermal correction to Gibbs Free Energy= 0.090808 Sum of electronic and zero-point Energies= 0.211375 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178099 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.504 87.035 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.543 19.363 Vibration 1 0.593 1.987 8.986 Vibration 2 0.635 1.848 2.184 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 0.170305D-41 -41.768773 -96.176153 Total V=0 0.202359D+16 15.306122 35.243649 Vib (Bot) 0.151014D-54 -54.820983 -126.229978 Vib (Bot) 1 0.338429D+02 1.529467 3.521728 Vib (Bot) 2 0.102726D+01 0.011680 0.026894 Vib (Bot) 3 0.551682D+00 -0.258311 -0.594783 Vib (Bot) 4 0.465942D+00 -0.331669 -0.763695 Vib (Bot) 5 0.430213D+00 -0.366316 -0.843474 Vib (Bot) 6 0.418236D+00 -0.378579 -0.871710 Vib (Bot) 7 0.355113D+00 -0.449634 -1.035320 Vib (Bot) 8 0.282220D+00 -0.549412 -1.265068 Vib (Bot) 9 0.265254D+00 -0.576339 -1.327069 Vib (Bot) 10 0.252237D+00 -0.598190 -1.377384 Vib (V=0) 0.179437D+03 2.253912 5.189824 Vib (V=0) 1 0.343466D+02 1.535883 3.536502 Vib (V=0) 2 0.164248D+01 0.215500 0.496207 Vib (V=0) 3 0.124455D+01 0.095012 0.218773 Vib (V=0) 4 0.118345D+01 0.073149 0.168432 Vib (V=0) 5 0.115961D+01 0.064311 0.148082 Vib (V=0) 6 0.115186D+01 0.061400 0.141378 Vib (V=0) 7 0.111327D+01 0.046602 0.107305 Vib (V=0) 8 0.107415D+01 0.031065 0.071530 Vib (V=0) 9 0.106600D+01 0.027758 0.063916 Vib (V=0) 10 0.106002D+01 0.025315 0.058289 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270279D+06 5.431813 12.507212 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014440 -0.000004884 0.000001471 2 6 -0.000005806 -0.000013683 0.000003005 3 6 -0.000007862 0.000004726 0.000009799 4 6 0.000002563 0.000014208 0.000005162 5 1 0.000006905 0.000000189 0.000013196 6 1 -0.000019908 0.000004940 -0.000011806 7 1 -0.000005338 -0.000019902 0.000001510 8 1 0.000003664 0.000005788 -0.000018314 9 6 0.000015925 0.000028389 -0.000003914 10 6 0.000024871 0.000007213 -0.000011204 11 6 -0.000031723 -0.000029403 0.000012454 12 6 -0.000036271 -0.000011946 0.000013980 13 1 0.000001326 0.000009815 -0.000005661 14 1 0.000010469 0.000001659 -0.000004272 15 1 0.000014486 -0.000005267 -0.000004432 16 1 0.000012262 0.000008156 -0.000000973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036271 RMS 0.000013507 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025084 RMS 0.000009105 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 0.02338 0.02894 Eigenvalues --- 0.03045 0.04438 0.04449 0.08569 0.08590 Eigenvalues --- 0.10410 0.10592 0.10777 0.10934 0.11209 Eigenvalues --- 0.11225 0.14609 0.14737 0.15352 0.16555 Eigenvalues --- 0.18518 0.26234 0.26377 0.26901 0.26947 Eigenvalues --- 0.27527 0.27962 0.28031 0.28086 0.37887 Eigenvalues --- 0.38727 0.39904 0.42612 0.66338 0.71786 Eigenvalues --- 0.75008 0.76596 Angle between quadratic step and forces= 86.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00511751 RMS(Int)= 0.00000608 Iteration 2 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54501 -0.00002 0.00000 -0.00002 -0.00002 2.54499 R2 2.75558 0.00000 0.00000 -0.00001 -0.00001 2.75557 R3 2.05733 0.00000 0.00000 -0.00001 -0.00001 2.05732 R4 2.05991 -0.00001 0.00000 -0.00005 -0.00005 2.05986 R5 2.78432 0.00001 0.00000 0.00004 0.00004 2.78435 R6 2.54501 -0.00002 0.00000 -0.00002 -0.00002 2.54499 R7 2.05991 -0.00001 0.00000 -0.00005 -0.00005 2.05986 R8 2.78434 0.00001 0.00000 0.00002 0.00002 2.78435 R9 2.05733 0.00000 0.00000 -0.00001 -0.00001 2.05732 R10 2.81085 0.00002 0.00000 0.00004 0.00004 2.81089 R11 2.53907 -0.00003 0.00000 -0.00005 -0.00005 2.53902 R12 2.53906 -0.00001 0.00000 -0.00004 -0.00004 2.53902 R13 2.04081 0.00000 0.00000 0.00002 0.00002 2.04082 R14 2.03997 0.00000 0.00000 -0.00001 -0.00001 2.03996 R15 2.04080 0.00000 0.00000 0.00002 0.00002 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A2 2.12947 -0.00001 0.00000 -0.00005 -0.00005 2.12942 A3 2.04749 0.00000 0.00000 0.00005 0.00005 2.04754 A4 2.12062 -0.00002 0.00000 -0.00013 -0.00013 2.12049 A5 2.13216 0.00000 0.00000 0.00003 0.00003 2.13219 A6 2.03040 0.00001 0.00000 0.00010 0.00010 2.03050 A7 2.12063 -0.00002 0.00000 -0.00013 -0.00013 2.12049 A8 2.13217 0.00000 0.00000 0.00003 0.00003 2.13219 A9 2.03039 0.00001 0.00000 0.00010 0.00011 2.03050 A10 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A11 2.04749 0.00000 0.00000 0.00005 0.00005 2.04754 A12 2.12947 -0.00001 0.00000 -0.00005 -0.00005 2.12942 A13 2.04477 -0.00001 0.00000 0.00000 0.00000 2.04476 A14 2.09617 -0.00001 0.00000 -0.00005 -0.00005 2.09612 A15 2.14225 0.00001 0.00000 0.00005 0.00006 2.14231 A16 2.04478 -0.00001 0.00000 -0.00001 -0.00002 2.04476 A17 2.09617 -0.00001 0.00000 -0.00006 -0.00005 2.09612 A18 2.14224 0.00002 0.00000 0.00007 0.00007 2.14231 A19 2.15859 0.00001 0.00000 0.00007 0.00007 2.15867 A20 2.15333 0.00001 0.00000 0.00009 0.00009 2.15342 A21 1.97126 -0.00001 0.00000 -0.00017 -0.00017 1.97110 A22 2.15855 0.00001 0.00000 0.00011 0.00011 2.15867 A23 2.15330 0.00001 0.00000 0.00012 0.00012 2.15342 A24 1.97133 -0.00002 0.00000 -0.00024 -0.00024 1.97110 D1 3.14116 0.00001 0.00000 0.00045 0.00045 -3.14157 D2 -0.00099 0.00000 0.00000 0.00090 0.00090 -0.00009 D3 -0.00054 0.00001 0.00000 0.00056 0.00056 0.00001 D4 3.14049 0.00000 0.00000 0.00100 0.00100 3.14149 D5 -0.00202 -0.00001 0.00000 0.00151 0.00151 -0.00051 D6 3.13993 -0.00001 0.00000 0.00116 0.00116 3.14109 D7 3.13968 -0.00001 0.00000 0.00141 0.00141 3.14109 D8 -0.00155 -0.00001 0.00000 0.00106 0.00106 -0.00049 D9 0.00639 0.00000 0.00000 -0.00518 -0.00518 0.00121 D10 -3.13423 0.00000 0.00000 -0.00601 -0.00601 -3.14024 D11 -3.13573 0.00000 0.00000 -0.00476 -0.00476 -3.14049 D12 0.00683 -0.00001 0.00000 -0.00559 -0.00559 0.00124 D13 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14157 D14 -0.00038 0.00000 0.00000 0.00040 0.00040 0.00001 D15 -0.00079 0.00000 0.00000 0.00070 0.00070 -0.00009 D16 3.14043 0.00001 0.00000 0.00106 0.00106 3.14149 D17 0.00620 0.00000 0.00000 -0.00499 -0.00499 0.00121 D18 -3.13459 0.00000 0.00000 -0.00565 -0.00565 -3.14024 D19 -3.13613 0.00000 0.00000 -0.00436 -0.00436 -3.14049 D20 0.00626 0.00000 0.00000 -0.00502 -0.00502 0.00124 D21 -0.00867 0.00000 0.00000 0.00696 0.00696 -0.00171 D22 3.13192 0.00000 0.00000 0.00781 0.00781 3.13974 D23 3.13210 0.00000 0.00000 0.00764 0.00764 3.13974 D24 -0.01049 0.00000 0.00000 0.00849 0.00849 -0.00200 D25 3.14030 0.00001 0.00000 0.00108 0.00108 3.14139 D26 -0.00086 0.00000 0.00000 0.00070 0.00070 -0.00016 D27 -0.00044 0.00000 0.00000 0.00038 0.00038 -0.00006 D28 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D29 3.14050 0.00000 0.00000 0.00088 0.00088 3.14139 D30 -0.00097 0.00000 0.00000 0.00081 0.00081 -0.00016 D31 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D32 -3.14154 0.00000 0.00000 -0.00007 -0.00007 3.14158 Item Value Threshold Converged? 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91,-0.00000019,-0.00001320,0.00001991,-0.00000494,0.00001181,0.0000053 4,0.00001990,-0.00000151,-0.00000366,-0.00000579,0.00001831,-0.0000159 2,-0.00002839,0.00000391,-0.00002487,-0.00000721,0.00001120,0.00003172 ,0.00002940,-0.00001245,0.00003627,0.00001195,-0.00001398,-0.00000133, -0.00000981,0.00000566,-0.00001047,-0.00000166,0.00000427,-0.00001449, 0.00000527,0.00000443,-0.00001226,-0.00000816,0.00000097|||@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. 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 Tue Nov 21 16:38:01 2017.