Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4352. 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 16-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercis e 2\xylylene PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- o-xylylene PM6 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.93303 0.04043 -0.03787 C -0.40385 0.02038 -0.16278 C 0.34267 1.35324 -0.12418 C -0.47683 2.64036 0.03743 C -1.83275 2.57752 0.14221 C -2.59083 1.22402 0.10302 H -2.48311 -0.87704 -0.06152 H 0.01803 3.58856 0.06781 H -2.38974 3.48419 0.25442 H -3.65737 1.22094 0.18888 C 1.69302 1.39728 -0.22991 H 2.25071 0.49103 -0.34214 H 2.2015 2.3383 -0.20116 C 0.26709 -1.14862 -0.30364 H 1.33363 -1.14635 -0.38956 H -0.26971 -2.07388 -0.32894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5344 estimate D2E/DX2 ! ! R2 R(1,6) 1.3614 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.5282 estimate D2E/DX2 ! ! R5 R(2,14) 1.3552 estimate D2E/DX2 ! ! R6 R(3,4) 1.5344 estimate D2E/DX2 ! ! R7 R(3,11) 1.3552 estimate D2E/DX2 ! ! R8 R(4,5) 1.3614 estimate D2E/DX2 ! ! R9 R(4,8) 1.07 estimate D2E/DX2 ! ! R10 R(5,6) 1.5518 estimate D2E/DX2 ! ! R11 R(5,9) 1.07 estimate D2E/DX2 ! ! R12 R(6,10) 1.07 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0871 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9564 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9564 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.2546 estimate D2E/DX2 ! ! A5 A(1,2,14) 120.8727 estimate D2E/DX2 ! ! A6 A(3,2,14) 120.8727 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.2546 estimate D2E/DX2 ! ! A8 A(2,3,11) 120.8727 estimate D2E/DX2 ! ! A9 A(4,3,11) 120.8727 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0871 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.9564 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.9564 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6583 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.1709 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.1709 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.6583 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.1709 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.1709 estimate D2E/DX2 ! ! A19 A(3,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(3,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(2,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(2,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 179.9999 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9999 estimate D2E/DX2 ! ! D4 D(7,1,2,14) -0.0002 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0001 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9999 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9997 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0001 estimate D2E/DX2 ! ! D10 D(1,2,3,11) -179.9998 estimate D2E/DX2 ! ! D11 D(14,2,3,4) -180.0 estimate D2E/DX2 ! ! D12 D(14,2,3,11) 0.0003 estimate D2E/DX2 ! ! D13 D(1,2,14,15) -179.9998 estimate D2E/DX2 ! ! D14 D(1,2,14,16) 0.0002 estimate D2E/DX2 ! ! D15 D(3,2,14,15) 0.0 estimate D2E/DX2 ! ! D16 D(3,2,14,16) -179.9999 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0001 estimate D2E/DX2 ! ! D18 D(2,3,4,8) -179.9998 estimate D2E/DX2 ! ! D19 D(11,3,4,5) 179.9998 estimate D2E/DX2 ! ! D20 D(11,3,4,8) 0.0 estimate D2E/DX2 ! ! D21 D(2,3,11,12) -0.0003 estimate D2E/DX2 ! ! D22 D(2,3,11,13) 179.9999 estimate D2E/DX2 ! ! D23 D(4,3,11,12) -180.0 estimate D2E/DX2 ! ! D24 D(4,3,11,13) 0.0001 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D26 D(3,4,5,9) -180.0 estimate D2E/DX2 ! ! D27 D(8,4,5,6) 179.9999 estimate D2E/DX2 ! ! D28 D(8,4,5,9) -0.0002 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0001 estimate D2E/DX2 ! ! D30 D(4,5,6,10) 179.9999 estimate D2E/DX2 ! ! D31 D(9,5,6,1) 179.9999 estimate D2E/DX2 ! ! D32 D(9,5,6,10) -0.0001 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 -1.933026 0.040428 -0.037867 2 6 0 -0.403851 0.020379 -0.162784 3 6 0 0.342670 1.353238 -0.124182 4 6 0 -0.476831 2.640360 0.037430 5 6 0 -1.832747 2.577517 0.142214 6 6 0 -2.590827 1.224019 0.103016 7 1 0 -2.483108 -0.877041 -0.061517 8 1 0 0.018031 3.588562 0.067811 9 1 0 -2.389745 3.484194 0.254420 10 1 0 -3.657372 1.220936 0.188878 11 6 0 1.693021 1.397278 -0.229914 12 1 0 2.250711 0.491030 -0.342144 13 1 0 2.201503 2.338299 -0.201163 14 6 0 0.267088 -1.148623 -0.303643 15 1 0 1.333630 -1.146352 -0.389560 16 1 0 -0.269714 -2.073882 -0.328942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534399 0.000000 3 C 2.628633 1.528168 0.000000 4 C 2.980909 2.628633 1.534399 0.000000 5 C 2.545448 2.945118 2.510431 1.361410 0.000000 6 C 1.361410 2.510431 2.945118 2.545448 1.551832 7 H 1.070000 2.266920 3.600429 4.050561 3.521143 8 H 4.050561 3.600429 2.266920 1.070000 2.110243 9 H 3.486194 4.014455 3.485743 2.101995 1.070000 10 H 2.101995 3.485743 4.014455 3.486194 2.274148 11 C 3.876356 2.509429 1.355200 2.514951 3.736640 12 H 4.218919 2.701922 2.105120 3.493304 4.611145 13 H 4.732991 3.487420 2.105120 2.705853 4.055897 14 C 2.514951 1.355200 2.509429 3.876356 4.300258 15 H 3.493304 2.105120 2.701922 4.218919 4.916902 16 H 2.705853 2.105120 3.487420 4.732991 4.929561 6 7 8 9 10 6 C 0.000000 7 H 2.110243 0.000000 8 H 3.521143 5.119965 0.000000 9 H 2.274148 4.373660 2.417251 0.000000 10 H 1.070000 2.417251 4.373660 2.594901 0.000000 11 C 4.300258 4.758249 2.774159 4.610724 5.369655 12 H 4.916902 4.935525 3.840264 5.554165 5.976637 13 H 4.929561 5.683616 2.530426 4.753966 5.977211 14 C 3.736640 2.774159 4.758249 5.369655 4.610724 15 H 4.611145 3.840264 4.935525 5.976637 5.554165 16 H 4.055897 2.530426 5.683616 5.977211 4.753966 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 2.918962 2.573850 3.988871 0.000000 15 H 2.573850 1.877313 3.596038 1.070000 0.000000 16 H 3.988871 3.596038 5.058714 1.070000 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 -0.716718 1.490454 0.000001 2 6 0 0.634861 0.764084 0.000000 3 6 0 0.634861 -0.764084 -0.000002 4 6 0 -0.716718 -1.490454 -0.000001 5 6 0 -1.875542 -0.775916 0.000000 6 6 0 -1.875542 0.775916 0.000000 7 1 0 -0.748495 2.559982 0.000004 8 1 0 -0.748495 -2.559982 0.000002 9 1 0 -2.809834 -1.297451 0.000001 10 1 0 -2.809834 1.297451 -0.000002 11 6 0 1.798042 -1.459481 0.000001 12 1 0 2.732730 -0.938656 0.000000 13 1 0 1.781745 -2.529357 0.000002 14 6 0 1.798042 1.459481 -0.000001 15 1 0 2.732730 0.938656 -0.000003 16 1 0 1.781745 2.529357 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0783537 2.2716085 1.3070774 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 184.5882127528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106221784075 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0043 ********************************************************************** 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 -- -1.05539 -0.99740 -0.97446 -0.90370 -0.81476 Alpha occ. eigenvalues -- -0.75535 -0.70920 -0.61731 -0.60627 -0.59408 Alpha occ. eigenvalues -- -0.53098 -0.51161 -0.51062 -0.48573 -0.47440 Alpha occ. eigenvalues -- -0.44410 -0.42502 -0.39193 -0.39105 -0.32196 Alpha virt. eigenvalues -- -0.02026 0.03803 0.03848 0.09017 0.13422 Alpha virt. eigenvalues -- 0.13597 0.14119 0.15605 0.18869 0.19569 Alpha virt. eigenvalues -- 0.20047 0.21160 0.21687 0.22220 0.22310 Alpha virt. eigenvalues -- 0.22688 0.22837 0.23255 0.23389 0.24587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.171477 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937149 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937149 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.171477 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.130118 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130118 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850269 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850269 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858391 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858391 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.371866 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839418 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841312 0.000000 0.000000 0.000000 14 C 0.000000 4.371866 0.000000 0.000000 15 H 0.000000 0.000000 0.839418 0.000000 16 H 0.000000 0.000000 0.000000 0.841312 Mulliken charges: 1 1 C -0.171477 2 C 0.062851 3 C 0.062851 4 C -0.171477 5 C -0.130118 6 C -0.130118 7 H 0.149731 8 H 0.149731 9 H 0.141609 10 H 0.141609 11 C -0.371866 12 H 0.160582 13 H 0.158688 14 C -0.371866 15 H 0.160582 16 H 0.158688 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021746 2 C 0.062851 3 C 0.062851 4 C -0.021746 5 C 0.011491 6 C 0.011491 11 C -0.052596 14 C -0.052596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5157 Y= 0.0000 Z= 0.0000 Tot= 0.5157 N-N= 1.845882127528D+02 E-N=-3.192808740210D+02 KE=-2.465247718678D+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 0.035126926 0.039025427 0.000058937 2 6 -0.018148838 0.012019553 0.002356705 3 6 -0.019787420 0.009094128 0.002271255 4 6 -0.014895201 -0.050285507 -0.002527435 5 6 0.004249662 -0.051005850 -0.004125902 6 6 0.045787635 0.023157250 -0.001978291 7 1 0.003143542 -0.008553120 -0.000888001 8 1 0.008953614 0.001820354 -0.000587610 9 1 -0.010071047 0.000795294 0.000871864 10 1 -0.005963579 0.008128887 0.001084242 11 6 -0.033561899 0.004005908 0.003006403 12 1 0.009227962 -0.000120534 -0.000753867 13 1 0.008019545 0.000237097 -0.000629747 14 6 -0.021031377 0.026378336 0.003653949 15 1 0.004944981 -0.007767509 -0.000975272 16 1 0.004005496 -0.006929713 -0.000837231 ------------------------------------------------------------------- Cartesian Forces: Max 0.051005850 RMS 0.017513812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064877033 RMS 0.013385296 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 --- 0.00345 0.00781 0.00868 0.01201 0.01269 Eigenvalues --- 0.01418 0.01455 0.01686 0.02045 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 0.22407 0.24454 0.25000 Eigenvalues --- 0.25000 0.27218 0.28470 0.28829 0.29368 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.50449 0.51801 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.89441765D-02 EMin= 3.44526536D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.852 Iteration 1 RMS(Cart)= 0.05529992 RMS(Int)= 0.00054572 Iteration 2 RMS(Cart)= 0.00067191 RMS(Int)= 0.00005157 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00005157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89959 -0.04645 0.00000 -0.11966 -0.11971 2.77989 R2 2.57269 -0.02619 0.00000 -0.03977 -0.03971 2.53298 R3 2.02201 0.00574 0.00000 0.01188 0.01188 2.03389 R4 2.88782 -0.03310 0.00000 -0.08311 -0.08321 2.80461 R5 2.56096 -0.01625 0.00000 -0.02393 -0.02393 2.53703 R6 2.89959 -0.04645 0.00000 -0.11966 -0.11971 2.77989 R7 2.56096 -0.01625 0.00000 -0.02393 -0.02393 2.53703 R8 2.57269 -0.02619 0.00000 -0.03977 -0.03971 2.53298 R9 2.02201 0.00574 0.00000 0.01188 0.01188 2.03389 R10 2.93254 -0.06488 0.00000 -0.17717 -0.17707 2.75547 R11 2.02201 0.00601 0.00000 0.01244 0.01244 2.03445 R12 2.02201 0.00601 0.00000 0.01244 0.01244 2.03445 R13 2.02201 0.00499 0.00000 0.01034 0.01034 2.03234 R14 2.02201 0.00400 0.00000 0.00829 0.00829 2.03030 R15 2.02201 0.00499 0.00000 0.01034 0.01034 2.03234 R16 2.02201 0.00400 0.00000 0.00829 0.00829 2.03030 A1 2.09592 0.00638 0.00000 0.02040 0.02041 2.11632 A2 2.09363 -0.01040 0.00000 -0.04108 -0.04108 2.05255 A3 2.09363 0.00403 0.00000 0.02068 0.02068 2.11431 A4 2.06393 -0.00455 0.00000 -0.01179 -0.01196 2.05198 A5 2.10963 -0.00452 0.00000 -0.01415 -0.01407 2.09556 A6 2.10963 0.00908 0.00000 0.02594 0.02602 2.13565 A7 2.06393 -0.00455 0.00000 -0.01179 -0.01196 2.05198 A8 2.10963 0.00908 0.00000 0.02594 0.02602 2.13565 A9 2.10963 -0.00452 0.00000 -0.01415 -0.01407 2.09556 A10 2.09592 0.00638 0.00000 0.02040 0.02041 2.11632 A11 2.09363 -0.01040 0.00000 -0.04108 -0.04108 2.05255 A12 2.09363 0.00403 0.00000 0.02068 0.02068 2.11431 A13 2.12334 -0.00182 0.00000 -0.00861 -0.00845 2.11489 A14 2.07992 0.00917 0.00000 0.03966 0.03958 2.11950 A15 2.07992 -0.00735 0.00000 -0.03105 -0.03113 2.04880 A16 2.12334 -0.00182 0.00000 -0.00861 -0.00845 2.11489 A17 2.07992 0.00917 0.00000 0.03966 0.03958 2.11950 A18 2.07992 -0.00735 0.00000 -0.03105 -0.03113 2.04880 A19 2.09440 0.00581 0.00000 0.02486 0.02486 2.11926 A20 2.09440 0.00415 0.00000 0.01779 0.01779 2.11218 A21 2.09440 -0.00996 0.00000 -0.04265 -0.04265 2.05175 A22 2.09440 0.00581 0.00000 0.02486 0.02486 2.11926 A23 2.09440 0.00415 0.00000 0.01779 0.01779 2.11218 A24 2.09440 -0.00996 0.00000 -0.04265 -0.04265 2.05175 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.064877 0.000450 NO RMS Force 0.013385 0.000300 NO Maximum Displacement 0.154141 0.001800 NO RMS Displacement 0.055615 0.001200 NO Predicted change in Energy=-2.079660D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875804 0.085860 -0.039116 2 6 0 -0.410200 0.049101 -0.160141 3 6 0 0.314811 1.343555 -0.122652 4 6 0 -0.485603 2.567963 0.032768 5 6 0 -1.820996 2.517378 0.136805 6 6 0 -2.533304 1.245604 0.099974 7 1 0 -2.402116 -0.852572 -0.066239 8 1 0 0.039633 3.506995 0.060018 9 1 0 -2.409632 3.411572 0.250639 10 1 0 -3.605790 1.275917 0.188792 11 6 0 1.651163 1.421988 -0.224703 12 1 0 2.257455 0.541088 -0.338976 13 1 0 2.153957 2.370996 -0.194900 14 6 0 0.224023 -1.126069 -0.298494 15 1 0 1.294421 -1.178342 -0.388768 16 1 0 -0.322585 -2.050692 -0.322954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471052 0.000000 3 C 2.527364 1.484135 0.000000 4 C 2.845815 2.527364 1.471052 0.000000 5 C 2.438490 2.858481 2.450888 1.340395 0.000000 6 C 1.340395 2.450888 2.858481 2.438490 1.458132 7 H 1.076287 2.188507 3.493973 3.922103 3.425710 8 H 3.922103 3.493973 2.188507 1.076287 2.108833 9 H 3.380723 3.933533 3.440731 2.112115 1.076584 10 H 2.112115 3.440731 3.933533 3.380723 2.174721 11 C 3.776133 2.477540 1.342536 2.438302 3.658751 12 H 4.169050 2.718532 2.112964 3.430858 4.556957 13 H 4.635201 3.459380 2.107917 2.656672 3.991455 14 C 2.438302 1.342536 2.477540 3.776133 4.200749 15 H 3.430858 2.112964 2.718532 4.169050 4.862139 16 H 2.656672 2.107917 3.459380 4.635201 4.829480 6 7 8 9 10 6 C 0.000000 7 H 2.108833 0.000000 8 H 3.425710 4.998390 0.000000 9 H 2.174721 4.275908 2.458523 0.000000 10 H 1.076584 2.458523 4.275908 2.448599 0.000000 11 C 4.200749 4.650571 2.650537 4.546916 5.275212 12 H 4.862139 4.871168 3.724854 5.510810 5.932635 13 H 4.829480 5.582629 2.413679 4.701877 5.875466 14 C 3.658751 2.650537 4.650571 5.275212 4.546916 15 H 4.556957 3.724854 4.871168 5.932635 5.510810 16 H 3.991455 2.413679 5.582629 5.875466 4.701877 11 12 13 14 15 11 C 0.000000 12 H 1.075469 0.000000 13 H 1.074386 1.838487 0.000000 14 C 2.921433 2.629810 3.995603 0.000000 15 H 2.629810 1.971384 3.657074 1.075469 0.000000 16 H 3.995603 3.657074 5.069614 1.074386 1.838487 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688693 1.422908 0.000001 2 6 0 0.615320 0.742068 0.000000 3 6 0 0.615320 -0.742068 -0.000001 4 6 0 -0.688693 -1.422908 0.000000 5 6 0 -1.835533 -0.729066 0.000000 6 6 0 -1.835533 0.729066 0.000000 7 1 0 -0.689312 2.499195 0.000004 8 1 0 -0.689312 -2.499195 0.000001 9 1 0 -2.791449 -1.224300 0.000000 10 1 0 -2.791449 1.224300 -0.000002 11 6 0 1.749316 -1.460716 0.000001 12 1 0 2.714192 -0.985692 0.000001 13 1 0 1.724104 -2.534807 0.000002 14 6 0 1.749316 1.460716 -0.000001 15 1 0 2.714192 0.985692 -0.000003 16 1 0 1.724104 2.534807 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2335183 2.3811355 1.3713125 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.2414734411 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\xylylene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.889278737378E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006111087 0.000858664 -0.000429737 2 6 -0.001326532 0.000874141 0.000172086 3 6 -0.001442582 0.000667028 0.000165684 4 6 0.002473305 -0.005636352 -0.000617747 5 6 -0.006185492 -0.002531750 0.000311594 6 6 -0.001083564 0.006577387 0.000575343 7 1 -0.001904245 -0.007094126 -0.000372387 8 1 0.005059029 0.005338302 -0.000012355 9 1 -0.004823698 0.005311925 0.000783319 10 1 -0.007067321 0.001306103 0.000667286 11 6 -0.004561702 0.000556192 0.000409598 12 1 0.005922105 0.000955036 -0.000407225 13 1 0.006106400 -0.000112230 -0.000501218 14 6 -0.002868582 0.003579179 0.000496955 15 1 0.002291835 -0.005526556 -0.000594911 16 1 0.003299957 -0.005122942 -0.000646285 ------------------------------------------------------------------- Cartesian Forces: Max 0.007094126 RMS 0.003456666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011332718 RMS 0.003487564 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.73D-02 DEPred=-2.08D-02 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.32D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.00791 0.00888 0.01219 0.01292 Eigenvalues --- 0.01461 0.01495 0.01717 0.02062 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.15019 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16144 0.22000 0.22185 0.24431 0.24951 Eigenvalues --- 0.25000 0.27391 0.28417 0.29337 0.33274 Eigenvalues --- 0.37202 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38596 0.50258 0.53249 Eigenvalues --- 0.53930 0.63464 RFO step: Lambda=-2.70589154D-03 EMin= 3.43938028D-03 Quartic linear search produced a step of -0.01309. Iteration 1 RMS(Cart)= 0.02201133 RMS(Int)= 0.00020592 Iteration 2 RMS(Cart)= 0.00023261 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77989 0.00366 0.00157 0.00060 0.00217 2.78205 R2 2.53298 0.01133 0.00052 0.01782 0.01835 2.55132 R3 2.03389 0.00713 -0.00016 0.01983 0.01968 2.05357 R4 2.80461 0.00447 0.00109 0.00583 0.00691 2.81152 R5 2.53703 0.00755 0.00031 0.01155 0.01186 2.54889 R6 2.77989 0.00366 0.00157 0.00060 0.00217 2.78205 R7 2.53703 0.00755 0.00031 0.01155 0.01186 2.54889 R8 2.53298 0.01133 0.00052 0.01782 0.01835 2.55132 R9 2.03389 0.00713 -0.00016 0.01983 0.01968 2.05357 R10 2.75547 0.00074 0.00232 -0.01267 -0.01034 2.74513 R11 2.03445 0.00713 -0.00016 0.01990 0.01974 2.05419 R12 2.03445 0.00713 -0.00016 0.01990 0.01974 2.05419 R13 2.03234 0.00260 -0.00014 0.00779 0.00765 2.04000 R14 2.03030 0.00274 -0.00011 0.00798 0.00787 2.03817 R15 2.03234 0.00260 -0.00014 0.00779 0.00765 2.04000 R16 2.03030 0.00274 -0.00011 0.00798 0.00787 2.03817 A1 2.11632 0.00282 -0.00027 0.01427 0.01400 2.13032 A2 2.05255 -0.00326 0.00054 -0.02133 -0.02080 2.03175 A3 2.11431 0.00044 -0.00027 0.00707 0.00680 2.12111 A4 2.05198 -0.00082 0.00016 -0.00674 -0.00660 2.04537 A5 2.09556 -0.00076 0.00018 -0.00307 -0.00288 2.09268 A6 2.13565 0.00158 -0.00034 0.00981 0.00948 2.14513 A7 2.05198 -0.00082 0.00016 -0.00674 -0.00660 2.04537 A8 2.13565 0.00158 -0.00034 0.00981 0.00948 2.14513 A9 2.09556 -0.00076 0.00018 -0.00307 -0.00288 2.09268 A10 2.11632 0.00282 -0.00027 0.01427 0.01400 2.13032 A11 2.05255 -0.00326 0.00054 -0.02133 -0.02080 2.03175 A12 2.11431 0.00044 -0.00027 0.00707 0.00680 2.12111 A13 2.11489 -0.00200 0.00011 -0.00753 -0.00740 2.10749 A14 2.11950 0.00213 -0.00052 0.01402 0.01349 2.13299 A15 2.04880 -0.00013 0.00041 -0.00649 -0.00609 2.04270 A16 2.11489 -0.00200 0.00011 -0.00753 -0.00740 2.10749 A17 2.11950 0.00213 -0.00052 0.01402 0.01349 2.13299 A18 2.04880 -0.00013 0.00041 -0.00649 -0.00609 2.04270 A19 2.11926 0.00364 -0.00033 0.02445 0.02412 2.14338 A20 2.11218 0.00374 -0.00023 0.02440 0.02417 2.13635 A21 2.05175 -0.00738 0.00056 -0.04885 -0.04829 2.00346 A22 2.11926 0.00364 -0.00033 0.02445 0.02412 2.14338 A23 2.11218 0.00374 -0.00023 0.02440 0.02417 2.13635 A24 2.05175 -0.00738 0.00056 -0.04885 -0.04829 2.00346 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.011333 0.000450 NO RMS Force 0.003488 0.000300 NO Maximum Displacement 0.095212 0.001800 NO RMS Displacement 0.022045 0.001200 NO Predicted change in Energy=-1.363080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875807 0.093040 -0.038584 2 6 0 -0.409393 0.046561 -0.160395 3 6 0 0.317403 1.344204 -0.122815 4 6 0 -0.491736 2.564198 0.032983 5 6 0 -1.837082 2.523201 0.138536 6 6 0 -2.546717 1.256199 0.101842 7 1 0 -2.393760 -0.861841 -0.067600 8 1 0 0.051933 3.504768 0.058862 9 1 0 -2.436938 3.422397 0.253648 10 1 0 -3.629362 1.293409 0.191990 11 6 0 1.659274 1.435729 -0.224339 12 1 0 2.297318 0.572642 -0.339854 13 1 0 2.177908 2.380978 -0.196093 14 6 0 0.216544 -1.140161 -0.298935 15 1 0 1.288391 -1.228726 -0.392018 16 1 0 -0.318542 -2.076254 -0.325174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472198 0.000000 3 C 2.526395 1.487791 0.000000 4 C 2.833265 2.526395 1.472198 0.000000 5 C 2.436914 2.874266 2.469847 1.350103 0.000000 6 C 1.350103 2.469847 2.874266 2.436914 1.452661 7 H 1.086700 2.184380 3.495725 3.919893 3.436698 8 H 3.919893 3.495725 2.184380 1.086700 2.130305 9 H 3.388936 3.959626 3.470880 2.137524 1.087029 10 H 2.137524 3.470880 3.959626 3.388936 2.174284 11 C 3.786042 2.492641 1.348815 2.442642 3.679508 12 H 4.211384 2.763196 2.135995 3.447336 4.596390 13 H 4.657475 3.484955 2.131138 2.685712 4.031421 14 C 2.442642 1.348815 2.492641 3.786042 4.222439 15 H 3.447336 2.135995 2.763196 4.211384 4.911927 16 H 2.685712 2.131138 3.484955 4.657475 4.865797 6 7 8 9 10 6 C 0.000000 7 H 2.130305 0.000000 8 H 3.436698 5.006464 0.000000 9 H 2.174284 4.296483 2.497840 0.000000 10 H 1.087029 2.497840 4.296483 2.440957 0.000000 11 C 4.222439 4.661596 2.635274 4.577584 5.306906 12 H 4.911927 4.913052 3.714578 5.557565 5.993989 13 H 4.865797 5.606473 2.418197 4.752223 5.920963 14 C 3.679508 2.635274 4.661596 5.306906 4.577584 15 H 4.596390 3.714578 4.913052 5.993989 5.557565 16 H 4.031421 2.418197 5.606473 5.920963 4.752223 11 12 13 14 15 11 C 0.000000 12 H 1.079520 0.000000 13 H 1.078553 1.817967 0.000000 14 C 2.953344 2.695364 4.031867 0.000000 15 H 2.695364 2.065329 3.722847 1.079520 0.000000 16 H 4.031867 3.722847 5.110366 1.078553 1.817967 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688976 1.416633 0.000002 2 6 0 0.620524 0.743896 0.000000 3 6 0 0.620524 -0.743896 0.000001 4 6 0 -0.688976 -1.416633 0.000000 5 6 0 -1.849261 -0.726330 -0.000001 6 6 0 -1.849261 0.726330 0.000000 7 1 0 -0.674178 2.503232 0.000003 8 1 0 -0.674178 -2.503232 -0.000001 9 1 0 -2.817481 -1.220478 -0.000002 10 1 0 -2.817481 1.220478 -0.000001 11 6 0 1.752928 -1.476672 0.000001 12 1 0 2.736910 -1.032664 0.000001 13 1 0 1.743461 -2.555183 0.000001 14 6 0 1.752928 1.476672 -0.000001 15 1 0 2.736910 1.032664 -0.000003 16 1 0 1.743461 2.555183 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2111466 2.3554256 1.3587566 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 186.6506051563 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\xylylene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.875347065872E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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 -0.001441686 0.004285521 0.000434297 2 6 0.003091165 -0.003484485 -0.000508073 3 6 0.004597670 -0.000794789 -0.000429906 4 6 -0.004416212 -0.001025270 0.000280444 5 6 0.005339613 0.002328910 -0.000258296 6 6 0.000812939 -0.005753155 -0.000492290 7 1 -0.000892028 -0.001246423 -0.000020456 8 1 0.000596355 0.001410981 0.000056495 9 1 0.000174480 0.001272403 0.000080284 10 1 -0.000995053 -0.000815706 0.000019774 11 6 -0.008111489 -0.001230708 0.000563416 12 1 0.001345875 0.001165155 -0.000022228 13 1 0.001783558 -0.000788055 -0.000202417 14 6 -0.003205210 0.007529094 0.000817135 15 1 -0.000288815 -0.001753468 -0.000106748 16 1 0.001608840 -0.001100006 -0.000211430 ------------------------------------------------------------------- Cartesian Forces: Max 0.008111489 RMS 0.002543262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005039830 RMS 0.001330569 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= -1.39D-03 DEPred=-1.36D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.4853D-01 3.2987D-01 Trust test= 1.02D+00 RLast= 1.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.00795 0.00897 0.01228 0.01299 Eigenvalues --- 0.01474 0.01512 0.01732 0.02066 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.10939 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16583 0.22000 0.22212 0.24425 0.25000 Eigenvalues --- 0.25197 0.28411 0.28431 0.29544 0.34133 Eigenvalues --- 0.37141 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37242 0.39091 0.50228 0.53269 Eigenvalues --- 0.53930 0.75284 RFO step: Lambda=-4.09163168D-04 EMin= 3.43598826D-03 Quartic linear search produced a step of 0.03953. Iteration 1 RMS(Cart)= 0.00604666 RMS(Int)= 0.00004397 Iteration 2 RMS(Cart)= 0.00004373 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78205 0.00047 0.00009 0.00014 0.00023 2.78228 R2 2.55132 -0.00347 0.00073 -0.00549 -0.00476 2.54656 R3 2.05357 0.00152 0.00078 0.00661 0.00739 2.06095 R4 2.81152 -0.00152 0.00027 -0.00563 -0.00536 2.80616 R5 2.54889 -0.00504 0.00047 -0.00875 -0.00828 2.54061 R6 2.78205 0.00047 0.00009 0.00014 0.00023 2.78228 R7 2.54889 -0.00504 0.00047 -0.00875 -0.00828 2.54061 R8 2.55132 -0.00347 0.00073 -0.00549 -0.00476 2.54656 R9 2.05357 0.00152 0.00078 0.00661 0.00739 2.06095 R10 2.74513 0.00420 -0.00041 0.01164 0.01123 2.75636 R11 2.05419 0.00096 0.00078 0.00507 0.00585 2.06004 R12 2.05419 0.00096 0.00078 0.00507 0.00585 2.06004 R13 2.04000 -0.00013 0.00030 0.00064 0.00094 2.04094 R14 2.03817 0.00016 0.00031 0.00145 0.00177 2.03993 R15 2.04000 -0.00013 0.00030 0.00064 0.00094 2.04094 R16 2.03817 0.00016 0.00031 0.00145 0.00177 2.03993 A1 2.13032 -0.00001 0.00055 0.00186 0.00241 2.13274 A2 2.03175 0.00020 -0.00082 -0.00169 -0.00251 2.02924 A3 2.12111 -0.00019 0.00027 -0.00017 0.00010 2.12121 A4 2.04537 0.00019 -0.00026 0.00036 0.00010 2.04547 A5 2.09268 0.00074 -0.00011 0.00228 0.00217 2.09485 A6 2.14513 -0.00093 0.00037 -0.00264 -0.00227 2.14286 A7 2.04537 0.00019 -0.00026 0.00036 0.00010 2.04547 A8 2.14513 -0.00093 0.00037 -0.00264 -0.00227 2.14286 A9 2.09268 0.00074 -0.00011 0.00228 0.00217 2.09485 A10 2.13032 -0.00001 0.00055 0.00186 0.00241 2.13274 A11 2.03175 0.00020 -0.00082 -0.00169 -0.00251 2.02924 A12 2.12111 -0.00019 0.00027 -0.00017 0.00010 2.12121 A13 2.10749 -0.00018 -0.00029 -0.00222 -0.00251 2.10498 A14 2.13299 -0.00078 0.00053 -0.00290 -0.00236 2.13063 A15 2.04270 0.00096 -0.00024 0.00512 0.00488 2.04758 A16 2.10749 -0.00018 -0.00029 -0.00222 -0.00251 2.10498 A17 2.13299 -0.00078 0.00053 -0.00290 -0.00236 2.13063 A18 2.04270 0.00096 -0.00024 0.00512 0.00488 2.04758 A19 2.14338 0.00109 0.00095 0.01011 0.01107 2.15445 A20 2.13635 0.00145 0.00096 0.01234 0.01329 2.14964 A21 2.00346 -0.00253 -0.00191 -0.02245 -0.02436 1.97909 A22 2.14338 0.00109 0.00095 0.01011 0.01107 2.15445 A23 2.13635 0.00145 0.00096 0.01234 0.01329 2.14964 A24 2.00346 -0.00253 -0.00191 -0.02245 -0.02436 1.97909 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005040 0.000450 NO RMS Force 0.001331 0.000300 NO Maximum Displacement 0.025474 0.001800 NO RMS Displacement 0.006060 0.001200 NO Predicted change in Energy=-2.064323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.877229 0.095239 -0.038305 2 6 0 -0.410692 0.048906 -0.160115 3 6 0 0.314719 1.344075 -0.122606 4 6 0 -0.494360 2.564252 0.033200 5 6 0 -1.837274 2.526707 0.138811 6 6 0 -2.549812 1.254521 0.101967 7 1 0 -2.394550 -0.864417 -0.067727 8 1 0 0.053719 3.506789 0.058868 9 1 0 -2.434419 3.431416 0.254112 10 1 0 -3.635743 1.286540 0.191994 11 6 0 1.652414 1.432268 -0.224041 12 1 0 2.298356 0.574481 -0.339803 13 1 0 2.186102 2.370227 -0.197552 14 6 0 0.215900 -1.132524 -0.298317 15 1 0 1.287365 -1.230571 -0.392073 16 1 0 -0.305062 -2.077566 -0.326360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472317 0.000000 3 C 2.524150 1.484954 0.000000 4 C 2.830806 2.524150 1.472317 0.000000 5 C 2.438238 2.874716 2.469419 1.347583 0.000000 6 C 1.347583 2.469419 2.874716 2.438238 1.458604 7 H 1.090608 2.185953 3.495796 3.921311 3.442810 8 H 3.921311 3.495796 2.185953 1.090608 2.131385 9 H 3.395003 3.963386 3.472272 2.136494 1.090126 10 H 2.136494 3.472272 3.963386 3.395003 2.185254 11 C 3.778959 2.484790 1.344431 2.440533 3.675239 12 H 4.213797 2.765403 2.138753 3.449287 4.598226 13 H 4.659570 3.483284 2.135575 2.697363 4.040442 14 C 2.440533 1.344431 2.484790 3.778959 4.218600 15 H 3.449287 2.138753 2.765403 4.213797 4.915521 16 H 2.697363 2.135575 3.483284 4.659570 4.874771 6 7 8 9 10 6 C 0.000000 7 H 2.131385 0.000000 8 H 3.442810 5.011735 0.000000 9 H 2.185254 4.308057 2.496924 0.000000 10 H 1.090126 2.496924 4.308057 2.459173 0.000000 11 C 4.218600 4.655869 2.634294 4.574651 5.306499 12 H 4.915521 4.916077 3.714265 5.560033 6.000280 13 H 4.874771 5.609113 2.429935 4.762283 5.934644 14 C 3.675239 2.634294 4.655869 5.306499 4.574651 15 H 4.598226 3.714265 4.916077 6.000280 5.560033 16 H 4.040442 2.429935 5.609113 5.934644 4.762283 11 12 13 14 15 11 C 0.000000 12 H 1.080018 0.000000 13 H 1.079487 1.804866 0.000000 14 C 2.940620 2.692993 4.020089 0.000000 15 H 2.692993 2.069553 3.716358 1.080018 0.000000 16 H 4.020089 3.716358 5.099545 1.079487 1.804866 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689371 1.415403 0.000001 2 6 0 0.620166 0.742477 0.000000 3 6 0 0.620166 -0.742477 -0.000001 4 6 0 -0.689371 -1.415403 -0.000001 5 6 0 -1.849218 -0.729302 0.000000 6 6 0 -1.849218 0.729302 0.000000 7 1 0 -0.671671 2.505868 0.000002 8 1 0 -0.671671 -2.505868 -0.000001 9 1 0 -2.817769 -1.229586 0.000000 10 1 0 -2.817769 1.229586 0.000001 11 6 0 1.750544 -1.470310 0.000001 12 1 0 2.738850 -1.034776 0.000002 13 1 0 1.757867 -2.549772 0.000002 14 6 0 1.750544 1.470310 -0.000001 15 1 0 2.738850 1.034776 -0.000002 16 1 0 1.757867 2.549772 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2204692 2.3563450 1.3607297 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 186.6884969143 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\xylylene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873108507200E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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 -0.001511482 0.000573030 0.000164453 2 6 0.000136497 -0.001746155 -0.000140454 3 6 0.001562782 0.000800411 -0.000066873 4 6 -0.001282445 0.000981949 0.000176343 5 6 0.000366822 0.000123066 -0.000020460 6 6 0.000087375 -0.000375851 -0.000034977 7 1 -0.000065298 0.000345135 0.000030897 8 1 -0.000329002 -0.000125687 0.000017253 9 1 0.000544482 -0.000658373 -0.000092772 10 1 0.000847934 -0.000116586 -0.000077066 11 6 -0.001035313 -0.000147542 0.000072599 12 1 0.000358707 0.000358827 -0.000002318 13 1 0.000393533 -0.000297872 -0.000053832 14 6 -0.000417241 0.000955972 0.000104599 15 1 -0.000118215 -0.000492675 -0.000027014 16 1 0.000460865 -0.000177649 -0.000050379 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746155 RMS 0.000589605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001537989 RMS 0.000383995 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 1 2 3 4 DE= -2.24D-04 DEPred=-2.06D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-02 DXNew= 8.4853D-01 1.4770D-01 Trust test= 1.08D+00 RLast= 4.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.00793 0.00897 0.01227 0.01297 Eigenvalues --- 0.01471 0.01513 0.01733 0.02064 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.08807 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16070 Eigenvalues --- 0.16469 0.22000 0.22420 0.24427 0.25000 Eigenvalues --- 0.25169 0.28410 0.28912 0.31306 0.35617 Eigenvalues --- 0.36740 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37315 0.39395 0.50221 0.53930 Eigenvalues --- 0.54426 0.74817 RFO step: Lambda=-3.86259777D-05 EMin= 3.43607487D-03 Quartic linear search produced a step of 0.09255. Iteration 1 RMS(Cart)= 0.00276374 RMS(Int)= 0.00000400 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78228 0.00082 0.00002 0.00275 0.00277 2.78505 R2 2.54656 -0.00108 -0.00044 -0.00203 -0.00247 2.54409 R3 2.06095 -0.00027 0.00068 -0.00040 0.00029 2.06124 R4 2.80616 0.00154 -0.00050 0.00573 0.00524 2.81140 R5 2.54061 -0.00029 -0.00077 -0.00037 -0.00114 2.53947 R6 2.78228 0.00082 0.00002 0.00275 0.00277 2.78505 R7 2.54061 -0.00029 -0.00077 -0.00037 -0.00114 2.53947 R8 2.54656 -0.00108 -0.00044 -0.00203 -0.00247 2.54409 R9 2.06095 -0.00027 0.00068 -0.00040 0.00029 2.06124 R10 2.75636 -0.00035 0.00104 -0.00264 -0.00160 2.75476 R11 2.06004 -0.00085 0.00054 -0.00207 -0.00153 2.05851 R12 2.06004 -0.00085 0.00054 -0.00207 -0.00153 2.05851 R13 2.04094 -0.00007 0.00009 -0.00002 0.00007 2.04101 R14 2.03993 -0.00007 0.00016 -0.00001 0.00015 2.04009 R15 2.04094 -0.00007 0.00009 -0.00002 0.00007 2.04101 R16 2.03993 -0.00007 0.00016 -0.00001 0.00015 2.04009 A1 2.13274 -0.00008 0.00022 -0.00013 0.00009 2.13282 A2 2.02924 0.00027 -0.00023 0.00120 0.00097 2.03022 A3 2.12121 -0.00019 0.00001 -0.00107 -0.00106 2.12014 A4 2.04547 -0.00036 0.00001 -0.00133 -0.00132 2.04416 A5 2.09485 0.00026 0.00020 0.00077 0.00097 2.09582 A6 2.14286 0.00010 -0.00021 0.00056 0.00035 2.14321 A7 2.04547 -0.00036 0.00001 -0.00133 -0.00132 2.04416 A8 2.14286 0.00010 -0.00021 0.00056 0.00035 2.14321 A9 2.09485 0.00026 0.00020 0.00077 0.00097 2.09582 A10 2.13274 -0.00008 0.00022 -0.00013 0.00009 2.13282 A11 2.02924 0.00027 -0.00023 0.00120 0.00097 2.03022 A12 2.12121 -0.00019 0.00001 -0.00107 -0.00106 2.12014 A13 2.10498 0.00045 -0.00023 0.00146 0.00123 2.10620 A14 2.13063 -0.00032 -0.00022 -0.00098 -0.00120 2.12943 A15 2.04758 -0.00013 0.00045 -0.00048 -0.00002 2.04755 A16 2.10498 0.00045 -0.00023 0.00146 0.00123 2.10620 A17 2.13063 -0.00032 -0.00022 -0.00098 -0.00120 2.12943 A18 2.04758 -0.00013 0.00045 -0.00048 -0.00002 2.04755 A19 2.15445 0.00035 0.00102 0.00290 0.00393 2.15837 A20 2.14964 0.00033 0.00123 0.00271 0.00394 2.15358 A21 1.97909 -0.00068 -0.00225 -0.00561 -0.00787 1.97123 A22 2.15445 0.00035 0.00102 0.00290 0.00393 2.15837 A23 2.14964 0.00033 0.00123 0.00271 0.00394 2.15358 A24 1.97909 -0.00068 -0.00225 -0.00561 -0.00787 1.97123 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001538 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.010723 0.001800 NO RMS Displacement 0.002764 0.001200 NO Predicted change in Energy=-2.094116D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878956 0.095821 -0.038123 2 6 0 -0.411030 0.047509 -0.160192 3 6 0 0.315735 1.345095 -0.122614 4 6 0 -0.495763 2.565412 0.033399 5 6 0 -1.837334 2.526256 0.138782 6 6 0 -2.549459 1.254809 0.101959 7 1 0 -2.398536 -0.862795 -0.067284 8 1 0 0.050242 3.509321 0.059337 9 1 0 -2.434058 3.430277 0.254000 10 1 0 -3.634580 1.286831 0.191922 11 6 0 1.652803 1.433713 -0.223966 12 1 0 2.302442 0.578687 -0.339820 13 1 0 2.189884 2.369839 -0.197886 14 6 0 0.214871 -1.133613 -0.298314 15 1 0 1.285917 -1.236246 -0.392378 16 1 0 -0.302745 -2.080572 -0.326769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473785 0.000000 3 C 2.526756 1.487727 0.000000 4 C 2.831469 2.526756 1.473785 0.000000 5 C 2.437221 2.875399 2.469651 1.346273 0.000000 6 C 1.346273 2.469651 2.875399 2.437221 1.457757 7 H 1.090760 2.188027 3.499301 3.922153 3.441378 8 H 3.922153 3.499301 2.188027 1.090760 2.129711 9 H 3.392945 3.963246 3.471481 2.133927 1.089315 10 H 2.133927 3.471481 3.963246 3.392945 2.183826 11 C 3.781246 2.486974 1.343829 2.441990 3.675091 12 H 4.219984 2.770802 2.140459 3.452002 4.599982 13 H 4.663919 3.487032 2.137335 2.702674 4.044292 14 C 2.441990 1.343829 2.486974 3.781246 4.218678 15 H 3.452002 2.140459 2.770802 4.219984 4.918663 16 H 2.702674 2.137335 3.487032 4.663919 4.877968 6 7 8 9 10 6 C 0.000000 7 H 2.129711 0.000000 8 H 3.441378 5.012778 0.000000 9 H 2.183826 4.305224 2.493168 0.000000 10 H 1.089315 2.493168 4.305224 2.457533 0.000000 11 C 4.218678 4.659597 2.637539 4.573527 5.305748 12 H 4.918663 4.924565 3.717572 5.560451 6.002703 13 H 4.877968 5.614319 2.437756 4.765456 5.937108 14 C 3.675091 2.637539 4.659597 5.305748 4.573527 15 H 4.599982 3.717572 4.924565 6.002703 5.560451 16 H 4.044292 2.437756 5.614319 5.937108 4.765456 11 12 13 14 15 11 C 0.000000 12 H 1.080056 0.000000 13 H 1.079568 1.800289 0.000000 14 C 2.943525 2.700305 4.023051 0.000000 15 H 2.700305 2.080881 3.722745 1.080056 0.000000 16 H 4.023051 3.722745 5.102545 1.079568 1.800289 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690884 1.415735 0.000001 2 6 0 0.620844 0.743863 0.000000 3 6 0 0.620844 -0.743863 0.000001 4 6 0 -0.690884 -1.415735 -0.000001 5 6 0 -1.848762 -0.728878 -0.000001 6 6 0 -1.848762 0.728878 0.000001 7 1 0 -0.675678 2.506389 0.000001 8 1 0 -0.675678 -2.506389 -0.000002 9 1 0 -2.816605 -1.228767 -0.000002 10 1 0 -2.816605 1.228767 0.000001 11 6 0 1.750463 -1.471763 0.000001 12 1 0 2.740656 -1.040440 0.000001 13 1 0 1.761665 -2.551273 0.000001 14 6 0 1.750463 1.471763 -0.000001 15 1 0 2.740656 1.040440 -0.000002 16 1 0 1.761665 2.551273 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2163698 2.3556052 1.3597508 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 186.6515056563 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\xylylene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872928372082E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278495 -0.000855006 -0.000085839 2 6 -0.000011467 -0.000088638 -0.000005751 3 6 0.000069698 0.000056228 -0.000001337 4 6 0.000876278 0.000212308 -0.000054995 5 6 -0.000504272 0.000475166 0.000075929 6 6 -0.000670372 0.000178589 0.000067416 7 1 0.000196707 0.000280691 0.000004913 8 1 -0.000136487 -0.000314205 -0.000012305 9 1 0.000157147 -0.000230276 -0.000029772 10 1 0.000279106 -0.000012522 -0.000023491 11 6 -0.000352609 -0.000164654 0.000016287 12 1 -0.000040281 0.000051637 0.000007053 13 1 -0.000047630 -0.000047209 0.000000311 14 6 -0.000044413 0.000385619 0.000032173 15 1 -0.000065229 0.000007086 0.000005799 16 1 0.000015327 0.000065188 0.000003608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876278 RMS 0.000263508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515211 RMS 0.000164977 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 1 2 3 4 5 DE= -1.80D-05 DEPred=-2.09D-05 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 8.4853D-01 4.8964D-02 Trust test= 8.60D-01 RLast= 1.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00344 0.00794 0.00897 0.01228 0.01298 Eigenvalues --- 0.01470 0.01512 0.01732 0.02064 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.08264 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16076 Eigenvalues --- 0.16523 0.22000 0.22144 0.24425 0.24936 Eigenvalues --- 0.25000 0.28410 0.28998 0.32736 0.35077 Eigenvalues --- 0.37199 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37414 0.40638 0.50226 0.53930 Eigenvalues --- 0.60336 0.74491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.80574609D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87811 0.12189 Iteration 1 RMS(Cart)= 0.00086595 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78505 -0.00025 -0.00034 -0.00021 -0.00055 2.78450 R2 2.54409 0.00052 0.00030 0.00053 0.00084 2.54492 R3 2.06124 -0.00034 -0.00004 -0.00086 -0.00090 2.06034 R4 2.81140 -0.00029 -0.00064 0.00019 -0.00045 2.81095 R5 2.53947 -0.00045 0.00014 -0.00078 -0.00064 2.53883 R6 2.78505 -0.00025 -0.00034 -0.00021 -0.00055 2.78450 R7 2.53947 -0.00045 0.00014 -0.00078 -0.00064 2.53883 R8 2.54409 0.00052 0.00030 0.00053 0.00084 2.54492 R9 2.06124 -0.00034 -0.00004 -0.00086 -0.00090 2.06034 R10 2.75476 0.00034 0.00020 0.00075 0.00095 2.75571 R11 2.05851 -0.00028 0.00019 -0.00104 -0.00085 2.05766 R12 2.05851 -0.00028 0.00019 -0.00104 -0.00085 2.05766 R13 2.04101 -0.00007 -0.00001 -0.00016 -0.00017 2.04085 R14 2.04009 -0.00006 -0.00002 -0.00015 -0.00017 2.03992 R15 2.04101 -0.00007 -0.00001 -0.00016 -0.00017 2.04085 R16 2.04009 -0.00006 -0.00002 -0.00015 -0.00017 2.03992 A1 2.13282 -0.00012 -0.00001 -0.00045 -0.00046 2.13236 A2 2.03022 0.00002 -0.00012 0.00022 0.00010 2.03032 A3 2.12014 0.00010 0.00013 0.00023 0.00036 2.12051 A4 2.04416 0.00020 0.00016 0.00035 0.00051 2.04467 A5 2.09582 0.00005 -0.00012 0.00037 0.00025 2.09607 A6 2.14321 -0.00025 -0.00004 -0.00072 -0.00077 2.14244 A7 2.04416 0.00020 0.00016 0.00035 0.00051 2.04467 A8 2.14321 -0.00025 -0.00004 -0.00072 -0.00077 2.14244 A9 2.09582 0.00005 -0.00012 0.00037 0.00025 2.09607 A10 2.13282 -0.00012 -0.00001 -0.00045 -0.00046 2.13236 A11 2.03022 0.00002 -0.00012 0.00022 0.00010 2.03032 A12 2.12014 0.00010 0.00013 0.00023 0.00036 2.12051 A13 2.10620 -0.00009 -0.00015 0.00010 -0.00005 2.10616 A14 2.12943 0.00004 0.00015 -0.00013 0.00002 2.12944 A15 2.04755 0.00005 0.00000 0.00003 0.00003 2.04759 A16 2.10620 -0.00009 -0.00015 0.00010 -0.00005 2.10616 A17 2.12943 0.00004 0.00015 -0.00013 0.00002 2.12944 A18 2.04755 0.00005 0.00000 0.00003 0.00003 2.04759 A19 2.15837 0.00001 -0.00048 0.00062 0.00015 2.15852 A20 2.15358 -0.00002 -0.00048 0.00040 -0.00008 2.15350 A21 1.97123 0.00001 0.00096 -0.00102 -0.00007 1.97116 A22 2.15837 0.00001 -0.00048 0.00062 0.00015 2.15852 A23 2.15358 -0.00002 -0.00048 0.00040 -0.00008 2.15350 A24 1.97123 0.00001 0.00096 -0.00102 -0.00007 1.97116 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.003362 0.001800 NO RMS Displacement 0.000866 0.001200 YES Predicted change in Energy=-2.059160D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879035 0.095382 -0.038149 2 6 0 -0.411369 0.047832 -0.160140 3 6 0 0.315281 1.345213 -0.122567 4 6 0 -0.495430 2.565709 0.033394 5 6 0 -1.837444 2.526604 0.138817 6 6 0 -2.549814 1.254719 0.101982 7 1 0 -2.397996 -0.863029 -0.067345 8 1 0 0.050724 3.508985 0.059273 9 1 0 -2.433892 3.430271 0.253985 10 1 0 -3.634489 1.286693 0.191904 11 6 0 1.652074 1.432785 -0.223976 12 1 0 2.301127 0.577422 -0.339808 13 1 0 2.189751 2.368467 -0.197977 14 6 0 0.215281 -1.132507 -0.298266 15 1 0 1.286308 -1.234466 -0.392277 16 1 0 -0.301644 -2.079740 -0.326796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473495 0.000000 3 C 2.526703 1.487491 0.000000 4 C 2.832313 2.526703 1.473495 0.000000 5 C 2.438009 2.875305 2.469459 1.346716 0.000000 6 C 1.346716 2.469459 2.875305 2.438009 1.458259 7 H 1.090286 2.187456 3.498750 3.922518 3.441850 8 H 3.922518 3.498750 2.187456 1.090286 2.129924 9 H 3.393331 3.962700 3.470909 2.133955 1.088866 10 H 2.133955 3.470909 3.962700 3.393331 2.183934 11 C 3.780465 2.485954 1.343492 2.441625 3.674887 12 H 4.218663 2.769546 2.140160 3.451565 4.599583 13 H 4.663420 3.486059 2.136908 2.702339 4.044346 14 C 2.441625 1.343492 2.485954 3.780465 4.218272 15 H 3.451565 2.140160 2.769546 4.218663 4.917879 16 H 2.702339 2.136908 3.486059 4.663420 4.877897 6 7 8 9 10 6 C 0.000000 7 H 2.129924 0.000000 8 H 3.441850 5.012661 0.000000 9 H 2.183934 4.305457 2.493477 0.000000 10 H 1.088866 2.493477 4.305457 2.457684 0.000000 11 C 4.218272 4.658150 2.637264 4.573130 5.304908 12 H 4.917879 4.922489 3.717209 5.559834 6.001443 13 H 4.877897 5.613115 2.437703 4.765477 5.936666 14 C 3.674887 2.637264 4.658150 5.304908 4.573130 15 H 4.599583 3.717209 4.922489 6.001443 5.559834 16 H 4.044346 2.437703 5.613115 5.936666 4.765477 11 12 13 14 15 11 C 0.000000 12 H 1.079969 0.000000 13 H 1.079479 1.800101 0.000000 14 C 2.941193 2.697469 4.020624 0.000000 15 H 2.697469 2.077390 3.719556 1.079969 0.000000 16 H 4.020624 3.719556 5.100018 1.079479 1.800101 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690603 1.416157 0.000001 2 6 0 0.620523 0.743745 0.000000 3 6 0 0.620523 -0.743745 0.000000 4 6 0 -0.690603 -1.416157 -0.000001 5 6 0 -1.848893 -0.729129 0.000000 6 6 0 -1.848893 0.729129 0.000000 7 1 0 -0.674954 2.506330 0.000002 8 1 0 -0.674954 -2.506330 -0.000001 9 1 0 -2.816320 -1.228842 -0.000001 10 1 0 -2.816320 1.228842 0.000001 11 6 0 1.750415 -1.470597 0.000001 12 1 0 2.740261 -1.038695 0.000002 13 1 0 1.762357 -2.550009 0.000002 14 6 0 1.750415 1.470597 -0.000001 15 1 0 2.740261 1.038695 -0.000002 16 1 0 1.762357 2.550009 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177954 2.3557808 1.3600640 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 186.6645919971 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\xylylene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872906236685E-01 A.U. after 8 cycles NFock= 7 Conv=0.77D-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 -0.000016167 -0.000128836 -0.000008291 2 6 -0.000116933 0.000125286 0.000018808 3 6 -0.000168362 0.000033497 0.000015995 4 6 0.000101546 0.000081318 -0.000002144 5 6 -0.000074670 0.000014674 0.000007125 6 6 -0.000051717 0.000055669 0.000008258 7 1 0.000053573 0.000114787 0.000004207 8 1 -0.000069917 -0.000105692 -0.000002191 9 1 0.000049147 -0.000082444 -0.000010078 10 1 0.000096195 0.000001553 -0.000007623 11 6 0.000100012 -0.000028736 -0.000010236 12 1 0.000012898 0.000005245 -0.000000631 13 1 0.000007794 0.000007956 -0.000000017 14 6 0.000077022 -0.000069792 -0.000011385 15 1 0.000002286 -0.000013696 -0.000001207 16 1 -0.000002708 -0.000010788 -0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168362 RMS 0.000060938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126516 RMS 0.000036071 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 1 2 3 4 5 6 DE= -2.21D-06 DEPred=-2.06D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-03 DXNew= 8.4853D-01 9.3379D-03 Trust test= 1.07D+00 RLast= 3.11D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00344 0.00794 0.00897 0.01228 0.01297 Eigenvalues --- 0.01470 0.01512 0.01732 0.02064 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.08723 0.15893 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16068 Eigenvalues --- 0.16551 0.20978 0.22000 0.24301 0.24425 Eigenvalues --- 0.25000 0.28411 0.28474 0.30262 0.34628 Eigenvalues --- 0.37085 0.37202 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37370 0.38276 0.50226 0.53930 Eigenvalues --- 0.69489 0.76671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.56680307D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09533 -0.08591 -0.00942 Iteration 1 RMS(Cart)= 0.00015577 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78450 -0.00005 -0.00003 -0.00014 -0.00017 2.78433 R2 2.54492 -0.00001 0.00006 -0.00002 0.00003 2.54496 R3 2.06034 -0.00013 -0.00008 -0.00035 -0.00044 2.05991 R4 2.81095 -0.00002 0.00001 -0.00008 -0.00008 2.81087 R5 2.53883 0.00012 -0.00007 0.00027 0.00020 2.53903 R6 2.78450 -0.00005 -0.00003 -0.00014 -0.00017 2.78433 R7 2.53883 0.00012 -0.00007 0.00027 0.00020 2.53903 R8 2.54492 -0.00001 0.00006 -0.00002 0.00003 2.54496 R9 2.06034 -0.00013 -0.00008 -0.00035 -0.00044 2.05991 R10 2.75571 -0.00006 0.00008 -0.00016 -0.00009 2.75562 R11 2.05766 -0.00010 -0.00010 -0.00025 -0.00035 2.05731 R12 2.05766 -0.00010 -0.00010 -0.00025 -0.00035 2.05731 R13 2.04085 0.00000 -0.00002 0.00001 -0.00001 2.04084 R14 2.03992 0.00001 -0.00001 0.00003 0.00001 2.03993 R15 2.04085 0.00000 -0.00002 0.00001 -0.00001 2.04084 R16 2.03992 0.00001 -0.00001 0.00003 0.00001 2.03993 A1 2.13236 -0.00002 -0.00004 -0.00010 -0.00014 2.13222 A2 2.03032 0.00002 0.00002 0.00012 0.00014 2.03046 A3 2.12051 0.00000 0.00002 -0.00003 0.00000 2.12051 A4 2.04467 0.00001 0.00004 0.00005 0.00008 2.04476 A5 2.09607 0.00001 0.00003 0.00005 0.00009 2.09616 A6 2.14244 -0.00002 -0.00007 -0.00010 -0.00017 2.14227 A7 2.04467 0.00001 0.00004 0.00005 0.00008 2.04476 A8 2.14244 -0.00002 -0.00007 -0.00010 -0.00017 2.14227 A9 2.09607 0.00001 0.00003 0.00005 0.00009 2.09616 A10 2.13236 -0.00002 -0.00004 -0.00010 -0.00014 2.13222 A11 2.03032 0.00002 0.00002 0.00012 0.00014 2.03046 A12 2.12051 0.00000 0.00002 -0.00003 0.00000 2.12051 A13 2.10616 0.00001 0.00001 0.00005 0.00005 2.10621 A14 2.12944 0.00000 -0.00001 -0.00002 -0.00003 2.12941 A15 2.04759 -0.00001 0.00000 -0.00003 -0.00003 2.04756 A16 2.10616 0.00001 0.00001 0.00005 0.00005 2.10621 A17 2.12944 0.00000 -0.00001 -0.00002 -0.00003 2.12941 A18 2.04759 -0.00001 0.00000 -0.00003 -0.00003 2.04756 A19 2.15852 0.00002 0.00005 0.00004 0.00010 2.15861 A20 2.15350 -0.00001 0.00003 -0.00009 -0.00006 2.15345 A21 1.97116 -0.00001 -0.00008 0.00004 -0.00004 1.97113 A22 2.15852 0.00002 0.00005 0.00004 0.00010 2.15861 A23 2.15350 -0.00001 0.00003 -0.00009 -0.00006 2.15345 A24 1.97116 -0.00001 -0.00008 0.00004 -0.00004 1.97113 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000406 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-1.378812D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4735 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3467 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0903 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4875 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3435 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4735 -DE/DX = -0.0001 ! ! R7 R(3,11) 1.3435 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3467 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0903 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.4583 -DE/DX = -0.0001 ! ! R11 R(5,9) 1.0889 -DE/DX = -0.0001 ! ! R12 R(6,10) 1.0889 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.08 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(14,15) 1.08 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1751 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.3286 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4962 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.151 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.0961 -DE/DX = 0.0 ! ! A6 A(3,2,14) 122.7529 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.151 -DE/DX = 0.0 ! ! A8 A(2,3,11) 122.7529 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.0961 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1751 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.3286 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4962 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6738 -DE/DX = 0.0 ! ! A14 A(4,5,9) 122.0081 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.3181 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6738 -DE/DX = 0.0 ! ! A17 A(1,6,10) 122.0081 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.3181 -DE/DX = 0.0 ! ! A19 A(3,11,12) 123.6739 -DE/DX = 0.0 ! ! A20 A(3,11,13) 123.3867 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9393 -DE/DX = 0.0 ! ! A22 A(2,14,15) 123.6739 -DE/DX = 0.0 ! ! A23 A(2,14,16) 123.3867 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9393 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 179.9999 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9999 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -180.0 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -179.9999 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -179.9999 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) 0.0001 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) 180.0 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) 0.0 -DE/DX = 0.0 ! ! D15 D(3,2,14,15) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,14,16) -180.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 179.9999 -DE/DX = 0.0 ! ! D20 D(11,3,4,8) -0.0001 -DE/DX = 0.0 ! ! D21 D(2,3,11,12) 0.0 -DE/DX = 0.0 ! ! D22 D(2,3,11,13) -180.0 -DE/DX = 0.0 ! ! D23 D(4,3,11,12) 180.0001 -DE/DX = 0.0 ! ! D24 D(4,3,11,13) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -180.0 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) -180.0 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 180.0 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -180.0 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879035 0.095382 -0.038149 2 6 0 -0.411369 0.047832 -0.160140 3 6 0 0.315281 1.345213 -0.122567 4 6 0 -0.495430 2.565709 0.033394 5 6 0 -1.837444 2.526604 0.138817 6 6 0 -2.549814 1.254719 0.101982 7 1 0 -2.397996 -0.863029 -0.067345 8 1 0 0.050724 3.508985 0.059273 9 1 0 -2.433892 3.430271 0.253985 10 1 0 -3.634489 1.286693 0.191904 11 6 0 1.652074 1.432785 -0.223976 12 1 0 2.301127 0.577422 -0.339808 13 1 0 2.189751 2.368467 -0.197977 14 6 0 0.215281 -1.132507 -0.298266 15 1 0 1.286308 -1.234466 -0.392277 16 1 0 -0.301644 -2.079740 -0.326796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473495 0.000000 3 C 2.526703 1.487491 0.000000 4 C 2.832313 2.526703 1.473495 0.000000 5 C 2.438009 2.875305 2.469459 1.346716 0.000000 6 C 1.346716 2.469459 2.875305 2.438009 1.458259 7 H 1.090286 2.187456 3.498750 3.922518 3.441850 8 H 3.922518 3.498750 2.187456 1.090286 2.129924 9 H 3.393331 3.962700 3.470909 2.133955 1.088866 10 H 2.133955 3.470909 3.962700 3.393331 2.183934 11 C 3.780465 2.485954 1.343492 2.441625 3.674887 12 H 4.218663 2.769546 2.140160 3.451565 4.599583 13 H 4.663420 3.486059 2.136908 2.702339 4.044346 14 C 2.441625 1.343492 2.485954 3.780465 4.218272 15 H 3.451565 2.140160 2.769546 4.218663 4.917879 16 H 2.702339 2.136908 3.486059 4.663420 4.877897 6 7 8 9 10 6 C 0.000000 7 H 2.129924 0.000000 8 H 3.441850 5.012661 0.000000 9 H 2.183934 4.305457 2.493477 0.000000 10 H 1.088866 2.493477 4.305457 2.457684 0.000000 11 C 4.218272 4.658150 2.637264 4.573130 5.304908 12 H 4.917879 4.922489 3.717209 5.559834 6.001443 13 H 4.877897 5.613115 2.437703 4.765477 5.936666 14 C 3.674887 2.637264 4.658150 5.304908 4.573130 15 H 4.599583 3.717209 4.922489 6.001443 5.559834 16 H 4.044346 2.437703 5.613115 5.936666 4.765477 11 12 13 14 15 11 C 0.000000 12 H 1.079969 0.000000 13 H 1.079479 1.800101 0.000000 14 C 2.941193 2.697469 4.020624 0.000000 15 H 2.697469 2.077390 3.719556 1.079969 0.000000 16 H 4.020624 3.719556 5.100018 1.079479 1.800101 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690603 1.416157 0.000001 2 6 0 0.620523 0.743745 0.000000 3 6 0 0.620523 -0.743745 0.000000 4 6 0 -0.690603 -1.416157 -0.000001 5 6 0 -1.848893 -0.729129 0.000000 6 6 0 -1.848893 0.729129 0.000000 7 1 0 -0.674954 2.506330 0.000002 8 1 0 -0.674954 -2.506330 -0.000001 9 1 0 -2.816320 -1.228842 -0.000001 10 1 0 -2.816320 1.228842 0.000001 11 6 0 1.750415 -1.470597 0.000001 12 1 0 2.740261 -1.038695 0.000002 13 1 0 1.762357 -2.550009 0.000002 14 6 0 1.750415 1.470597 -0.000001 15 1 0 2.740261 1.038695 -0.000002 16 1 0 1.762357 2.550009 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177954 2.3557808 1.3600640 ********************************************************************** 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 -- -1.08628 -1.00941 -0.98688 -0.89955 -0.83289 Alpha occ. eigenvalues -- -0.76408 -0.71654 -0.62559 -0.60219 -0.58931 Alpha occ. eigenvalues -- -0.52458 -0.52045 -0.50335 -0.48948 -0.48378 Alpha occ. eigenvalues -- -0.44507 -0.42331 -0.39636 -0.39492 -0.31572 Alpha virt. eigenvalues -- -0.02499 0.04202 0.04231 0.09831 0.14374 Alpha virt. eigenvalues -- 0.14642 0.15760 0.17105 0.19251 0.20050 Alpha virt. eigenvalues -- 0.20134 0.21487 0.21789 0.22056 0.22224 Alpha virt. eigenvalues -- 0.22518 0.22714 0.23027 0.23122 0.24285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169470 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937861 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937861 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169470 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138153 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138153 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849242 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849242 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853850 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853850 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366050 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841791 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843583 0.000000 0.000000 0.000000 14 C 0.000000 4.366050 0.000000 0.000000 15 H 0.000000 0.000000 0.841791 0.000000 16 H 0.000000 0.000000 0.000000 0.843583 Mulliken charges: 1 1 C -0.169470 2 C 0.062139 3 C 0.062139 4 C -0.169470 5 C -0.138153 6 C -0.138153 7 H 0.150758 8 H 0.150758 9 H 0.146150 10 H 0.146150 11 C -0.366050 12 H 0.158209 13 H 0.156417 14 C -0.366050 15 H 0.158209 16 H 0.156417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018713 2 C 0.062139 3 C 0.062139 4 C -0.018713 5 C 0.007997 6 C 0.007997 11 C -0.051423 14 C -0.051423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2472 Y= 0.0000 Z= 0.0000 Tot= 0.2472 N-N= 1.866645919971D+02 E-N=-3.231272885358D+02 KE=-2.480785999838D+01 1|1| IMPERIAL COLLEGE-CHWS-105|FOpt|RPM6|ZDO|C8H8|TP1414|16-Feb-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||o-xylylene PM6||0,1|C,-1.8790353439,0.0953820434,-0.0381487522|C,-0.4113691747,0 .0478320936,-0.1601404526|C,0.3152806494,1.3452130614,-0.1225674467|C, -0.495430278,2.565709126,0.0333944267|C,-1.8374436881,2.5266043893,0.1 388170046|C,-2.5498135343,1.2547194079,0.1019818574|H,-2.3979963913,-0 .8630285389,-0.0673454574|H,0.0507240427,3.5089851297,0.0592729779|H,- 2.433892173,3.4302711871,0.2539849429|H,-3.6344885178,1.2866931441,0.1 919039957|C,1.6520743787,1.4327847958,-0.2239756679|H,2.301127345,0.57 74217327,-0.3398081801|H,2.1897509401,2.3684674079,-0.1979770136|C,0.2 152807706,-1.1325073355,-0.2982657173|H,1.2863078995,-1.2344663431,-0. 3922771184|H,-0.3016438948,-2.0797395411,-0.3267964791||Version=EM64W- G09RevD.01|State=1-A|HF=0.0872906|RMSD=7.655e-009|RMSF=6.094e-005|Dipo le=-0.0845096,0.0470344,0.0103092|PG=C01 [X(C8H8)]||@ ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 15:50:25 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\xylylene PM6.chk" -------------- o-xylylene PM6 -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8790353439,0.0953820434,-0.0381487522 C,0,-0.4113691747,0.0478320936,-0.1601404526 C,0,0.3152806494,1.3452130614,-0.1225674467 C,0,-0.495430278,2.565709126,0.0333944267 C,0,-1.8374436881,2.5266043893,0.1388170046 C,0,-2.5498135343,1.2547194079,0.1019818574 H,0,-2.3979963913,-0.8630285389,-0.0673454574 H,0,0.0507240427,3.5089851297,0.0592729779 H,0,-2.433892173,3.4302711871,0.2539849429 H,0,-3.6344885178,1.2866931441,0.1919039957 C,0,1.6520743787,1.4327847958,-0.2239756679 H,0,2.301127345,0.5774217327,-0.3398081801 H,0,2.1897509401,2.3684674079,-0.1979770136 C,0,0.2152807706,-1.1325073355,-0.2982657173 H,0,1.2863078995,-1.2344663431,-0.3922771184 H,0,-0.3016438948,-2.0797395411,-0.3267964791 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4735 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3467 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4875 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3435 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4735 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3435 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3467 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0903 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4583 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0889 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0889 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.08 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.08 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.1751 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.3286 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4962 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.151 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.0961 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 122.7529 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.151 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 122.7529 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.0961 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.1751 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.3286 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.4962 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6738 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 122.0081 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.3181 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6738 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 122.0081 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.3181 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 123.6739 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 123.3867 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.9393 calculate D2E/DX2 analytically ! ! A22 A(2,14,15) 123.6739 calculate D2E/DX2 analytically ! ! A23 A(2,14,16) 123.3867 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9393 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 179.9999 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9999 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 180.0 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -180.0 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) -179.9999 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) -179.9999 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) 0.0001 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) -180.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,2,14,15) 0.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,16) 180.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,5) 179.9999 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,8) -0.0001 calculate D2E/DX2 analytically ! ! D21 D(2,3,11,12) 0.0 calculate D2E/DX2 analytically ! ! D22 D(2,3,11,13) 180.0 calculate D2E/DX2 analytically ! ! D23 D(4,3,11,12) -179.9999 calculate D2E/DX2 analytically ! ! D24 D(4,3,11,13) 0.0 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) -180.0 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) 0.0 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) -180.0 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) 0.0 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 -1.879035 0.095382 -0.038149 2 6 0 -0.411369 0.047832 -0.160140 3 6 0 0.315281 1.345213 -0.122567 4 6 0 -0.495430 2.565709 0.033394 5 6 0 -1.837444 2.526604 0.138817 6 6 0 -2.549814 1.254719 0.101982 7 1 0 -2.397996 -0.863029 -0.067345 8 1 0 0.050724 3.508985 0.059273 9 1 0 -2.433892 3.430271 0.253985 10 1 0 -3.634489 1.286693 0.191904 11 6 0 1.652074 1.432785 -0.223976 12 1 0 2.301127 0.577422 -0.339808 13 1 0 2.189751 2.368467 -0.197977 14 6 0 0.215281 -1.132507 -0.298266 15 1 0 1.286308 -1.234466 -0.392277 16 1 0 -0.301644 -2.079740 -0.326796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473495 0.000000 3 C 2.526703 1.487491 0.000000 4 C 2.832313 2.526703 1.473495 0.000000 5 C 2.438009 2.875305 2.469459 1.346716 0.000000 6 C 1.346716 2.469459 2.875305 2.438009 1.458259 7 H 1.090286 2.187456 3.498750 3.922518 3.441850 8 H 3.922518 3.498750 2.187456 1.090286 2.129924 9 H 3.393331 3.962700 3.470909 2.133955 1.088866 10 H 2.133955 3.470909 3.962700 3.393331 2.183934 11 C 3.780465 2.485954 1.343492 2.441625 3.674887 12 H 4.218663 2.769546 2.140160 3.451565 4.599583 13 H 4.663420 3.486059 2.136908 2.702339 4.044346 14 C 2.441625 1.343492 2.485954 3.780465 4.218272 15 H 3.451565 2.140160 2.769546 4.218663 4.917879 16 H 2.702339 2.136908 3.486059 4.663420 4.877897 6 7 8 9 10 6 C 0.000000 7 H 2.129924 0.000000 8 H 3.441850 5.012661 0.000000 9 H 2.183934 4.305457 2.493477 0.000000 10 H 1.088866 2.493477 4.305457 2.457684 0.000000 11 C 4.218272 4.658150 2.637264 4.573130 5.304908 12 H 4.917879 4.922489 3.717209 5.559834 6.001443 13 H 4.877897 5.613115 2.437703 4.765477 5.936666 14 C 3.674887 2.637264 4.658150 5.304908 4.573130 15 H 4.599583 3.717209 4.922489 6.001443 5.559834 16 H 4.044346 2.437703 5.613115 5.936666 4.765477 11 12 13 14 15 11 C 0.000000 12 H 1.079969 0.000000 13 H 1.079479 1.800101 0.000000 14 C 2.941193 2.697469 4.020624 0.000000 15 H 2.697469 2.077390 3.719556 1.079969 0.000000 16 H 4.020624 3.719556 5.100018 1.079479 1.800101 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690603 1.416157 0.000001 2 6 0 0.620523 0.743745 0.000000 3 6 0 0.620523 -0.743745 0.000000 4 6 0 -0.690603 -1.416157 -0.000001 5 6 0 -1.848893 -0.729129 0.000000 6 6 0 -1.848893 0.729129 0.000000 7 1 0 -0.674954 2.506330 0.000002 8 1 0 -0.674954 -2.506330 -0.000001 9 1 0 -2.816320 -1.228842 -0.000001 10 1 0 -2.816320 1.228842 0.000001 11 6 0 1.750415 -1.470597 0.000001 12 1 0 2.740261 -1.038695 0.000002 13 1 0 1.762357 -2.550009 0.000002 14 6 0 1.750415 1.470597 -0.000001 15 1 0 2.740261 1.038695 -0.000002 16 1 0 1.762357 2.550009 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177954 2.3557808 1.3600640 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 186.6645919971 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\xylylene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872906236707E-01 A.U. after 2 cycles NFock= 1 Conv=0.81D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.89D-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= 8 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 74.07 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 -- -1.08628 -1.00941 -0.98688 -0.89955 -0.83289 Alpha occ. eigenvalues -- -0.76408 -0.71654 -0.62559 -0.60219 -0.58931 Alpha occ. eigenvalues -- -0.52458 -0.52045 -0.50335 -0.48948 -0.48378 Alpha occ. eigenvalues -- -0.44507 -0.42331 -0.39636 -0.39492 -0.31572 Alpha virt. eigenvalues -- -0.02499 0.04202 0.04231 0.09831 0.14374 Alpha virt. eigenvalues -- 0.14642 0.15760 0.17105 0.19251 0.20050 Alpha virt. eigenvalues -- 0.20134 0.21487 0.21789 0.22056 0.22224 Alpha virt. eigenvalues -- 0.22518 0.22714 0.23027 0.23122 0.24285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169470 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937861 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937861 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169470 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138153 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138153 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849242 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849242 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853850 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853850 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366050 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841791 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843583 0.000000 0.000000 0.000000 14 C 0.000000 4.366050 0.000000 0.000000 15 H 0.000000 0.000000 0.841791 0.000000 16 H 0.000000 0.000000 0.000000 0.843583 Mulliken charges: 1 1 C -0.169470 2 C 0.062139 3 C 0.062139 4 C -0.169470 5 C -0.138153 6 C -0.138153 7 H 0.150758 8 H 0.150758 9 H 0.146150 10 H 0.146150 11 C -0.366050 12 H 0.158209 13 H 0.156417 14 C -0.366050 15 H 0.158209 16 H 0.156417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018713 2 C 0.062139 3 C 0.062139 4 C -0.018713 5 C 0.007997 6 C 0.007997 11 C -0.051423 14 C -0.051423 APT charges: 1 1 C -0.193766 2 C 0.072362 3 C 0.072362 4 C -0.193766 5 C -0.153124 6 C -0.153124 7 H 0.172878 8 H 0.172878 9 H 0.178367 10 H 0.178367 11 C -0.463440 12 H 0.165563 13 H 0.221136 14 C -0.463440 15 H 0.165563 16 H 0.221136 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020887 2 C 0.072362 3 C 0.072362 4 C -0.020887 5 C 0.025243 6 C 0.025243 11 C -0.076741 14 C -0.076741 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2472 Y= 0.0000 Z= 0.0000 Tot= 0.2472 N-N= 1.866645919971D+02 E-N=-3.231272885399D+02 KE=-2.480785999305D+01 Exact polarizability: 107.313 0.000 101.888 0.000 0.000 13.023 Approx polarizability: 84.756 0.000 65.476 0.000 0.000 8.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2370 -0.1489 -0.1008 -0.0031 2.7421 3.8955 Low frequencies --- 10.3165 194.4509 336.9583 Diagonal vibrational polarizability: 2.6912306 2.6606449 10.7908182 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 -- 7.1443 194.4507 336.9583 Red. masses -- 3.1309 3.1768 2.5155 Frc consts -- 0.0001 0.0708 0.1683 IR Inten -- 0.0000 0.8248 0.0688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.18 0.00 0.00 0.18 -0.03 0.03 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.15 -0.06 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 -0.06 0.00 0.00 4 6 0.00 0.00 0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 5 6 0.00 0.00 0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 -0.02 0.00 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 0.35 0.00 0.00 0.40 -0.02 -0.03 0.00 9 1 0.00 0.00 0.24 0.00 0.00 -0.34 -0.03 0.01 0.00 10 1 0.00 0.00 -0.24 0.00 0.00 -0.34 -0.03 -0.01 0.00 11 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.09 0.23 0.00 12 1 0.00 0.00 -0.41 0.00 0.00 -0.28 -0.01 0.49 0.00 13 1 0.00 0.00 -0.25 0.00 0.00 -0.22 0.36 0.24 0.00 14 6 0.00 0.00 0.23 0.00 0.00 -0.13 0.09 -0.23 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 -- 386.5681 411.0936 419.8065 Red. masses -- 2.0956 2.2752 2.9196 Frc consts -- 0.1845 0.2265 0.3032 IR Inten -- 0.0000 9.2681 2.0987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 2 6 0.00 0.00 0.10 0.00 0.00 0.20 0.02 0.19 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 -0.02 0.19 0.00 4 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.07 0.02 0.00 5 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 8 1 0.00 0.00 -0.10 0.00 0.00 -0.45 0.22 0.02 0.00 9 1 0.00 0.00 0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 10 1 0.00 0.00 -0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 11 6 0.00 0.00 0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 12 1 0.00 0.00 0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 13 1 0.00 0.00 -0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 14 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 15 1 0.00 0.00 -0.30 0.00 0.00 0.13 0.06 -0.32 0.00 16 1 0.00 0.00 0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 7 8 9 A A A Frequencies -- 473.5236 553.9796 576.5945 Red. masses -- 4.7328 6.8556 1.0738 Frc consts -- 0.6252 1.2396 0.2103 IR Inten -- 0.4060 0.8626 12.2530 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 0.02 2 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 -0.05 3 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 -0.05 4 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 0.02 5 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 -0.01 6 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 -0.01 7 1 0.08 -0.11 0.00 0.04 0.33 0.00 0.00 0.00 0.25 8 1 -0.08 -0.11 0.00 0.04 -0.33 0.00 0.00 0.00 0.25 9 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 0.11 10 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 0.11 11 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 0.01 12 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 0.48 13 1 0.12 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 -0.43 14 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 15 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 0.48 16 1 -0.12 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 595.0687 707.8708 806.0828 Red. masses -- 1.1190 2.6719 1.2624 Frc consts -- 0.2335 0.7888 0.4833 IR Inten -- 0.0000 0.0000 73.1129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 2 6 0.00 0.00 0.03 0.00 0.00 0.27 0.00 0.00 -0.06 3 6 0.00 0.00 -0.03 0.00 0.00 -0.27 0.00 0.00 -0.06 4 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 5 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 6 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 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 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 9 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 10 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 13 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 14 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 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 -- 817.6135 836.6103 896.3075 Red. masses -- 5.9984 3.4529 1.5230 Frc consts -- 2.3626 1.4239 0.7209 IR Inten -- 1.9316 0.7502 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.23 0.00 -0.12 0.16 0.00 0.00 0.00 0.10 2 6 0.13 -0.01 0.00 0.05 0.16 0.00 0.00 0.00 -0.08 3 6 -0.13 -0.01 0.00 0.05 -0.16 0.00 0.00 0.00 0.08 4 6 0.07 -0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 -0.10 5 6 0.31 0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.08 6 6 -0.31 0.17 0.00 -0.06 0.02 0.00 0.00 0.00 0.08 7 1 0.09 -0.21 0.00 -0.26 0.15 0.00 0.00 0.00 -0.56 8 1 -0.09 -0.21 0.00 -0.26 -0.15 0.00 0.00 0.00 0.56 9 1 0.34 0.05 0.00 -0.14 0.11 0.00 0.00 0.00 0.39 10 1 -0.34 0.05 0.00 -0.14 -0.11 0.00 0.00 0.00 -0.39 11 6 -0.15 0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 12 1 -0.22 0.23 0.00 0.03 0.11 0.00 0.00 0.00 -0.10 13 1 -0.02 0.06 0.00 0.49 -0.13 0.00 0.00 0.00 -0.06 14 6 0.15 0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 15 1 0.22 0.23 0.00 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 -- 951.4476 954.1263 959.4233 Red. masses -- 1.5682 1.5652 1.4486 Frc consts -- 0.8364 0.8395 0.7856 IR Inten -- 5.9352 2.6784 0.0335 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 2 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 3 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 4 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 5 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 6 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 7 1 0.05 -0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 8 1 0.05 0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 9 1 0.08 -0.05 0.00 -0.08 0.16 0.00 0.00 0.00 -0.42 10 1 0.08 0.05 0.00 0.08 0.16 0.00 0.00 0.00 -0.42 11 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 12 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 13 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 14 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 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 -- 984.1676 1029.1894 1036.7797 Red. masses -- 1.6654 1.3927 1.3614 Frc consts -- 0.9504 0.8692 0.8622 IR Inten -- 0.0000 0.0000 188.0125 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.04 3 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.04 4 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.01 5 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 0.07 8 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 0.07 9 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 -0.01 10 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 11 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 0.49 13 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 0.49 14 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 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 -- 1099.1885 1163.7186 1194.7771 Red. masses -- 1.8802 1.4211 1.0641 Frc consts -- 1.3384 1.1339 0.8950 IR Inten -- 3.3383 16.1355 3.3986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 2 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 3 6 -0.01 -0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 4 6 -0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 5 6 0.09 0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.09 -0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.58 -0.06 0.00 -0.31 -0.05 0.00 0.30 -0.01 0.00 8 1 -0.58 0.06 0.00 0.31 -0.05 0.00 0.30 0.01 0.00 9 1 -0.03 0.34 0.00 -0.26 0.50 0.00 -0.29 0.56 0.00 10 1 -0.03 -0.34 0.00 0.26 0.50 0.00 -0.29 -0.56 0.00 11 6 0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 12 1 0.03 -0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 13 1 -0.07 0.01 0.00 0.23 -0.03 0.00 0.04 0.00 0.00 14 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 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 -- 1268.2196 1315.0236 1330.1203 Red. masses -- 1.3566 1.2486 1.1716 Frc consts -- 1.2856 1.2722 1.2213 IR Inten -- 0.0095 7.4235 33.1639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 2 6 0.07 -0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 3 6 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 4 6 0.01 0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 5 6 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 6 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 7 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 8 1 0.67 0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 9 1 0.00 0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 10 1 0.00 0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 11 6 0.01 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 12 1 0.04 -0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 13 1 -0.14 0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 14 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 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 -- 1354.6515 1378.1818 1414.7102 Red. masses -- 1.5145 1.7713 5.9960 Frc consts -- 1.6374 1.9822 7.0704 IR Inten -- 2.0624 4.0927 23.3565 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 2 6 -0.07 0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 3 6 0.07 0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 4 6 -0.08 -0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 5 6 -0.03 0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 6 6 0.03 0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 7 1 -0.20 -0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 8 1 0.20 -0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 9 1 0.15 -0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 10 1 -0.15 -0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 11 6 0.04 -0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 12 1 -0.15 0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 13 1 -0.34 -0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 14 6 -0.04 -0.05 0.00 0.06 0.02 0.00 0.05 -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 -- 1715.9038 1748.9804 1748.9821 Red. masses -- 10.1070 9.7337 9.4645 Frc consts -- 17.5331 17.5427 17.0576 IR Inten -- 0.3048 1.3463 0.8884 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.18 0.00 0.07 0.07 0.00 0.22 0.11 0.00 2 6 -0.14 -0.08 0.00 0.36 0.31 0.00 0.32 0.18 0.00 3 6 -0.14 0.08 0.00 0.36 -0.31 0.00 -0.32 0.18 0.00 4 6 0.40 -0.18 0.00 0.07 -0.07 0.00 -0.22 0.11 0.00 5 6 -0.31 0.30 0.00 -0.11 0.11 0.00 0.25 -0.14 0.00 6 6 -0.31 -0.30 0.00 -0.11 -0.11 0.00 -0.25 -0.14 0.00 7 1 -0.04 0.17 0.00 0.11 0.07 0.00 0.03 0.11 0.00 8 1 -0.04 -0.17 0.00 0.11 -0.07 0.00 -0.03 0.11 0.00 9 1 -0.22 0.05 0.00 -0.08 0.00 0.00 0.04 0.19 0.00 10 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 -0.04 0.19 0.00 11 6 0.07 -0.06 0.00 -0.31 0.21 0.00 0.28 -0.17 0.00 12 1 0.03 0.01 0.00 -0.18 -0.09 0.00 0.16 0.09 0.00 13 1 0.01 -0.06 0.00 -0.02 0.19 0.00 -0.03 -0.17 0.00 14 6 0.07 0.06 0.00 -0.31 -0.21 0.00 -0.28 -0.17 0.00 15 1 0.03 -0.01 0.00 -0.18 0.09 0.00 -0.16 0.09 0.00 16 1 0.01 0.06 0.00 -0.02 -0.19 0.00 0.03 -0.17 0.00 34 35 36 A A A Frequencies -- 1766.2470 2726.9992 2727.0627 Red. masses -- 9.7936 1.0956 1.0941 Frc consts -- 18.0010 4.8004 4.7940 IR Inten -- 0.0335 43.1803 36.5951 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.34 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.15 0.00 0.00 0.07 0.00 0.00 0.09 0.00 8 1 0.10 0.15 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 9 1 0.03 0.20 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 10 1 -0.03 0.20 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 11 6 -0.19 0.12 0.00 -0.04 -0.05 0.00 0.04 0.05 0.00 12 1 -0.10 -0.05 0.00 0.49 0.18 0.00 -0.49 -0.18 0.00 13 1 0.02 0.12 0.00 -0.04 0.46 0.00 0.04 -0.47 0.00 14 6 0.19 0.12 0.00 -0.04 0.05 0.00 -0.04 0.05 0.00 15 1 0.10 -0.05 0.00 0.49 -0.18 0.00 0.49 -0.18 0.00 16 1 -0.02 0.12 0.00 -0.04 -0.46 0.00 -0.04 -0.47 0.00 37 38 39 A A A Frequencies -- 2744.2753 2747.8534 2754.9524 Red. masses -- 1.0701 1.0693 1.0733 Frc consts -- 4.7482 4.7570 4.7997 IR Inten -- 99.1184 38.0344 97.0483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 5 6 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.04 -0.02 0.00 6 6 -0.03 0.01 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 7 1 0.01 0.54 0.00 0.01 0.61 0.00 0.01 0.44 0.00 8 1 -0.01 0.54 0.00 0.01 -0.61 0.00 -0.01 0.44 0.00 9 1 -0.39 -0.20 0.00 0.31 0.16 0.00 0.49 0.25 0.00 10 1 0.39 -0.20 0.00 0.31 -0.16 0.00 -0.49 0.25 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 0.02 0.00 -0.06 -0.02 0.00 0.05 0.02 0.00 13 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 2763.8120 2781.9500 2788.7024 Red. masses -- 1.0802 1.0544 1.0545 Frc consts -- 4.8616 4.8078 4.8319 IR Inten -- 190.3479 238.4425 116.1774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 0.06 0.00 8 1 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 9 1 0.54 0.27 0.00 0.03 0.02 0.00 -0.06 -0.03 0.00 10 1 0.54 -0.27 0.00 -0.03 0.02 0.00 -0.06 0.03 0.00 11 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 12 1 0.07 0.03 0.00 -0.43 -0.19 0.00 0.42 0.18 0.00 13 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.53 0.00 14 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 560.86264 766.090461326.95310 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15443 0.11306 0.06527 Rotational constants (GHZ): 3.21780 2.35578 1.36006 Zero-point vibrational energy 325797.7 (Joules/Mol) 77.86751 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 10.28 279.77 484.81 556.18 591.47 (Kelvin) 604.01 681.29 797.05 829.59 856.17 1018.47 1159.77 1176.36 1203.69 1289.58 1368.92 1372.77 1380.39 1416.00 1480.77 1491.69 1581.49 1674.33 1719.02 1824.68 1892.02 1913.74 1949.04 1982.89 2035.45 2468.80 2516.39 2516.39 2541.23 3923.54 3923.63 3948.40 3953.54 3963.76 3976.50 4002.60 4012.32 Zero-point correction= 0.124090 (Hartree/Particle) Thermal correction to Energy= 0.131220 Thermal correction to Enthalpy= 0.132164 Thermal correction to Gibbs Free Energy= 0.090957 Sum of electronic and zero-point Energies= 0.211380 Sum of electronic and thermal Energies= 0.218510 Sum of electronic and thermal Enthalpies= 0.219454 Sum of electronic and thermal Free Energies= 0.178247 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.342 27.501 86.728 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.564 21.539 19.056 Vibration 1 0.593 1.987 8.679 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.602 1.227 Vibration 4 0.755 1.499 1.013 Vibration 5 0.775 1.446 0.923 Vibration 6 0.782 1.427 0.893 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 0.145542D-41 -41.837011 -96.333277 Total V=0 0.173862D+16 15.240205 35.091869 Vib (Bot) 0.129048D-54 -54.889250 -126.387170 Vib (Bot) 1 0.290041D+02 1.462460 3.367437 Vib (Bot) 2 0.102758D+01 0.011814 0.027203 Vib (Bot) 3 0.552118D+00 -0.257968 -0.593993 Vib (Bot) 4 0.465561D+00 -0.332024 -0.764513 Vib (Bot) 5 0.430017D+00 -0.366514 -0.843930 Vib (Bot) 6 0.418325D+00 -0.378487 -0.871498 Vib (Bot) 7 0.355152D+00 -0.449586 -1.035210 Vib (Bot) 8 0.282199D+00 -0.549445 -1.265143 Vib (Bot) 9 0.265180D+00 -0.576459 -1.327345 Vib (Bot) 10 0.252200D+00 -0.598254 -1.377531 Vib (V=0) 0.154158D+03 2.187965 5.037976 Vib (V=0) 1 0.295084D+02 1.469946 3.384676 Vib (V=0) 2 0.164277D+01 0.215576 0.496381 Vib (V=0) 3 0.124487D+01 0.095125 0.219033 Vib (V=0) 4 0.118319D+01 0.073054 0.168213 Vib (V=0) 5 0.115948D+01 0.064264 0.147972 Vib (V=0) 6 0.115192D+01 0.061421 0.141427 Vib (V=0) 7 0.111330D+01 0.046611 0.107326 Vib (V=0) 8 0.107414D+01 0.031061 0.071520 Vib (V=0) 9 0.106597D+01 0.027744 0.063884 Vib (V=0) 10 0.106000D+01 0.025308 0.058273 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270298D+06 5.431842 12.507280 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016166 -0.000128835 -0.000008292 2 6 -0.000116933 0.000125285 0.000018808 3 6 -0.000168361 0.000033497 0.000015994 4 6 0.000101546 0.000081317 -0.000002143 5 6 -0.000074671 0.000014674 0.000007126 6 6 -0.000051717 0.000055669 0.000008258 7 1 0.000053573 0.000114787 0.000004207 8 1 -0.000069917 -0.000105692 -0.000002191 9 1 0.000049147 -0.000082444 -0.000010078 10 1 0.000096195 0.000001552 -0.000007623 11 6 0.000100011 -0.000028737 -0.000010236 12 1 0.000012899 0.000005245 -0.000000631 13 1 0.000007794 0.000007956 -0.000000017 14 6 0.000077022 -0.000069792 -0.000011385 15 1 0.000002286 -0.000013697 -0.000001207 16 1 -0.000002708 -0.000010787 -0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168361 RMS 0.000060938 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126516 RMS 0.000036070 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 0.01842 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02893 Eigenvalues --- 0.03045 0.04438 0.04449 0.08569 0.08590 Eigenvalues --- 0.10409 0.10592 0.10776 0.10933 0.11209 Eigenvalues --- 0.11225 0.14607 0.14735 0.15349 0.16556 Eigenvalues --- 0.18509 0.26222 0.26366 0.26902 0.26947 Eigenvalues --- 0.27516 0.27962 0.28021 0.28086 0.37875 Eigenvalues --- 0.38712 0.39891 0.42598 0.66348 0.71797 Eigenvalues --- 0.75051 0.76631 Angle between quadratic step and forces= 26.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012952 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78450 -0.00005 0.00000 -0.00015 -0.00015 2.78435 R2 2.54492 -0.00001 0.00000 0.00006 0.00006 2.54499 R3 2.06034 -0.00013 0.00000 -0.00048 -0.00048 2.05986 R4 2.81095 -0.00002 0.00000 -0.00006 -0.00006 2.81089 R5 2.53883 0.00012 0.00000 0.00019 0.00019 2.53902 R6 2.78450 -0.00005 0.00000 -0.00015 -0.00015 2.78435 R7 2.53883 0.00012 0.00000 0.00019 0.00019 2.53902 R8 2.54492 -0.00001 0.00000 0.00006 0.00006 2.54499 R9 2.06034 -0.00013 0.00000 -0.00048 -0.00048 2.05986 R10 2.75571 -0.00006 0.00000 -0.00014 -0.00014 2.75557 R11 2.05766 -0.00010 0.00000 -0.00034 -0.00034 2.05732 R12 2.05766 -0.00010 0.00000 -0.00034 -0.00034 2.05732 R13 2.04085 0.00000 0.00000 -0.00002 -0.00002 2.04082 R14 2.03992 0.00001 0.00000 0.00004 0.00004 2.03996 R15 2.04085 0.00000 0.00000 -0.00002 -0.00002 2.04082 R16 2.03992 0.00001 0.00000 0.00004 0.00004 2.03996 A1 2.13236 -0.00002 0.00000 -0.00017 -0.00017 2.13219 A2 2.03032 0.00002 0.00000 0.00018 0.00018 2.03050 A3 2.12051 0.00000 0.00000 -0.00001 -0.00001 2.12050 A4 2.04467 0.00001 0.00000 0.00009 0.00009 2.04476 A5 2.09607 0.00001 0.00000 0.00005 0.00005 2.09612 A6 2.14244 -0.00002 0.00000 -0.00014 -0.00014 2.14230 A7 2.04467 0.00001 0.00000 0.00009 0.00009 2.04476 A8 2.14244 -0.00002 0.00000 -0.00014 -0.00014 2.14230 A9 2.09607 0.00001 0.00000 0.00005 0.00005 2.09612 A10 2.13236 -0.00002 0.00000 -0.00017 -0.00017 2.13219 A11 2.03032 0.00002 0.00000 0.00018 0.00018 2.03050 A12 2.12051 0.00000 0.00000 -0.00001 -0.00001 2.12050 A13 2.10616 0.00001 0.00000 0.00008 0.00008 2.10623 A14 2.12944 0.00000 0.00000 -0.00002 -0.00002 2.12942 A15 2.04759 -0.00001 0.00000 -0.00005 -0.00005 2.04754 A16 2.10616 0.00001 0.00000 0.00008 0.00008 2.10623 A17 2.12944 0.00000 0.00000 -0.00002 -0.00002 2.12942 A18 2.04759 -0.00001 0.00000 -0.00005 -0.00005 2.04754 A19 2.15852 0.00002 0.00000 0.00015 0.00015 2.15867 A20 2.15350 -0.00001 0.00000 -0.00008 -0.00008 2.15342 A21 1.97116 -0.00001 0.00000 -0.00007 -0.00007 1.97110 A22 2.15852 0.00002 0.00000 0.00015 0.00015 2.15867 A23 2.15350 -0.00001 0.00000 -0.00008 -0.00008 2.15342 A24 1.97116 -0.00001 0.00000 -0.00007 -0.00007 1.97110 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D10 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D11 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D12 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D18 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D19 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D20 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000413 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.442424D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4735 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3467 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0903 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4875 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3435 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4735 -DE/DX = -0.0001 ! ! R7 R(3,11) 1.3435 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3467 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0903 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.4583 -DE/DX = -0.0001 ! ! R11 R(5,9) 1.0889 -DE/DX = -0.0001 ! ! R12 R(6,10) 1.0889 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.08 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(14,15) 1.08 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1751 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.3286 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4962 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.151 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.0961 -DE/DX = 0.0 ! ! A6 A(3,2,14) 122.7529 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.151 -DE/DX = 0.0 ! ! A8 A(2,3,11) 122.7529 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.0961 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1751 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.3286 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4962 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6738 -DE/DX = 0.0 ! ! A14 A(4,5,9) 122.0081 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.3181 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6738 -DE/DX = 0.0 ! ! A17 A(1,6,10) 122.0081 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.3181 -DE/DX = 0.0 ! ! A19 A(3,11,12) 123.6739 -DE/DX = 0.0 ! ! A20 A(3,11,13) 123.3867 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9393 -DE/DX = 0.0 ! ! A22 A(2,14,15) 123.6739 -DE/DX = 0.0 ! ! A23 A(2,14,16) 123.3867 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9393 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -180.0001 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0001 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 180.0001 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 180.0001 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) 0.0001 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) 180.0 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) 0.0 -DE/DX = 0.0 ! ! D15 D(3,2,14,15) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,14,16) 180.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -180.0 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) -180.0001 -DE/DX = 0.0 ! ! D20 D(11,3,4,8) -0.0001 -DE/DX = 0.0 ! ! D21 D(2,3,11,12) 0.0 -DE/DX = 0.0 ! ! D22 D(2,3,11,13) 180.0 -DE/DX = 0.0 ! ! D23 D(4,3,11,12) 180.0001 -DE/DX = 0.0 ! ! D24 D(4,3,11,13) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 180.0 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) -180.0 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 180.0 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 180.0 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-105|Freq|RPM6|ZDO|C8H8|TP1414|16-Feb-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||o-xyl ylene PM6||0,1|C,-1.8790353439,0.0953820434,-0.0381487522|C,-0.4113691 747,0.0478320936,-0.1601404526|C,0.3152806494,1.3452130614,-0.12256744 67|C,-0.495430278,2.565709126,0.0333944267|C,-1.8374436881,2.526604389 3,0.1388170046|C,-2.5498135343,1.2547194079,0.1019818574|H,-2.39799639 13,-0.8630285389,-0.0673454574|H,0.0507240427,3.5089851297,0.059272977 9|H,-2.433892173,3.4302711871,0.2539849429|H,-3.6344885178,1.286693144 1,0.1919039957|C,1.6520743787,1.4327847958,-0.2239756679|H,2.301127345 ,0.5774217327,-0.3398081801|H,2.1897509401,2.3684674079,-0.1979770136| C,0.2152807706,-1.1325073355,-0.2982657173|H,1.2863078995,-1.234466343 1,-0.3922771184|H,-0.3016438948,-2.0797395411,-0.3267964791||Version=E M64W-G09RevD.01|State=1-A|HF=0.0872906|RMSD=8.134e-010|RMSF=6.094e-005 |ZeroPoint=0.1240898|Thermal=0.1312196|Dipole=-0.0845096,0.0470344,0.0 103092|DipoleDeriv=-0.0964553,-0.0922042,-0.0152311,-0.1299905,-0.2859 5,0.0041493,-0.0180337,0.0010992,-0.1988918,0.2186891,-0.0733937,-0.01 46279,0.1412998,-0.1056864,-0.0270247,0.0012959,-0.0096951,0.1040819,- 0.0477749,-0.0224252,0.0106607,-0.2371187,0.1590967,0.0231587,-0.00526 26,0.0058297,0.1057627,-0.1346071,-0.1534322,-0.016693,-0.1156459,-0.2 48039,0.0058034,-0.0138907,0.0088533,-0.198651,-0.3014673,0.1059555,0. 0206176,0.1133476,-0.0128836,0.000531,0.0211657,0.0011279,-0.1450219,- 0.1900056,0.1818337,0.0172485,0.1744416,-0.1236422,-0.0126151,0.016700 3,-0.0132121,-0.1457251,0.1303206,0.1101566,0.0104385,0.0931878,0.2308 951,-0.0021464,0.0091799,-0.003516,0.1574194,0.1124207,0.0821894,0.009 809,0.0991583,0.2486821,-0.0013091,0.0110676,0.0000606,0.1575323,0.171 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 15:50:31 2017.