Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10976. 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 06-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\checkin g\xylene3.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.69369 1.60198 -0.00046 C -4.85196 0.91485 -0.0003 C -2.3827 0.92949 0.00003 C -2.3827 -0.55797 -0.00004 C -3.69369 -1.23046 0.00044 C -4.85197 -0.54334 0.00031 C -1.25262 1.65624 0.0006 C -1.25263 -1.28473 -0.00059 H -3.67815 2.6919 -0.00091 H -5.81926 1.41444 -0.00061 H -5.81926 -1.04292 0.00063 H -3.67814 -2.32038 0.00087 H -0.26278 -0.85286 -0.00104 H -1.24061 -2.36416 -0.00064 H -1.24063 2.73568 0.00066 H -0.26278 1.22436 0.00106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 estimate D2E/DX2 ! ! R2 R(1,3) 1.4734 estimate D2E/DX2 ! ! R3 R(1,9) 1.09 estimate D2E/DX2 ! ! R4 R(2,6) 1.4582 estimate D2E/DX2 ! ! R5 R(2,10) 1.0887 estimate D2E/DX2 ! ! R6 R(3,4) 1.4875 estimate D2E/DX2 ! ! R7 R(3,7) 1.3436 estimate D2E/DX2 ! ! R8 R(4,5) 1.4734 estimate D2E/DX2 ! ! R9 R(4,8) 1.3436 estimate D2E/DX2 ! ! R10 R(5,6) 1.3468 estimate D2E/DX2 ! ! R11 R(5,12) 1.09 estimate D2E/DX2 ! ! R12 R(6,11) 1.0887 estimate D2E/DX2 ! ! R13 R(7,15) 1.0795 estimate D2E/DX2 ! ! R14 R(7,16) 1.08 estimate D2E/DX2 ! ! R15 R(8,13) 1.08 estimate D2E/DX2 ! ! R16 R(8,14) 1.0795 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.1661 estimate D2E/DX2 ! ! A2 A(2,1,9) 121.495 estimate D2E/DX2 ! ! A3 A(3,1,9) 116.3389 estimate D2E/DX2 ! ! A4 A(1,2,6) 120.6779 estimate D2E/DX2 ! ! A5 A(1,2,10) 122.0066 estimate D2E/DX2 ! ! A6 A(6,2,10) 117.3155 estimate D2E/DX2 ! ! A7 A(1,3,4) 117.156 estimate D2E/DX2 ! ! A8 A(1,3,7) 120.0987 estimate D2E/DX2 ! ! A9 A(4,3,7) 122.7454 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.1563 estimate D2E/DX2 ! ! A11 A(3,4,8) 122.7454 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.0983 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.1659 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.339 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.4951 estimate D2E/DX2 ! ! A16 A(2,6,5) 120.6778 estimate D2E/DX2 ! ! A17 A(2,6,11) 117.3154 estimate D2E/DX2 ! ! A18 A(5,6,11) 122.0067 estimate D2E/DX2 ! ! A19 A(3,7,15) 123.382 estimate D2E/DX2 ! ! A20 A(3,7,16) 123.6822 estimate D2E/DX2 ! ! A21 A(15,7,16) 112.9358 estimate D2E/DX2 ! ! A22 A(4,8,13) 123.6833 estimate D2E/DX2 ! ! A23 A(4,8,14) 123.3832 estimate D2E/DX2 ! ! A24 A(13,8,14) 112.9335 estimate D2E/DX2 ! ! D1 D(3,1,2,6) -0.003 estimate D2E/DX2 ! ! D2 D(3,1,2,10) 179.9969 estimate D2E/DX2 ! ! D3 D(9,1,2,6) 179.9997 estimate D2E/DX2 ! ! D4 D(9,1,2,10) -0.0004 estimate D2E/DX2 ! ! D5 D(2,1,3,4) 0.0326 estimate D2E/DX2 ! ! D6 D(2,1,3,7) -179.9634 estimate D2E/DX2 ! ! D7 D(9,1,3,4) -179.97 estimate D2E/DX2 ! ! D8 D(9,1,3,7) 0.034 estimate D2E/DX2 ! ! D9 D(1,2,6,5) -0.0136 estimate D2E/DX2 ! ! D10 D(1,2,6,11) 179.9869 estimate D2E/DX2 ! ! D11 D(10,2,6,5) 179.9864 estimate D2E/DX2 ! ! D12 D(10,2,6,11) -0.013 estimate D2E/DX2 ! ! D13 D(1,3,4,5) -0.0449 estimate D2E/DX2 ! ! D14 D(1,3,4,8) 179.9508 estimate D2E/DX2 ! ! D15 D(7,3,4,5) 179.951 estimate D2E/DX2 ! ! D16 D(7,3,4,8) -0.0533 estimate D2E/DX2 ! ! D17 D(1,3,7,15) -0.0039 estimate D2E/DX2 ! ! D18 D(1,3,7,16) 179.9947 estimate D2E/DX2 ! ! D19 D(4,3,7,15) -179.9997 estimate D2E/DX2 ! ! D20 D(4,3,7,16) -0.0011 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.031 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -179.9719 estimate D2E/DX2 ! ! D23 D(8,4,5,6) -179.9648 estimate D2E/DX2 ! ! D24 D(8,4,5,12) 0.0322 estimate D2E/DX2 ! ! D25 D(3,4,8,13) -0.0009 estimate D2E/DX2 ! ! D26 D(3,4,8,14) 179.9997 estimate D2E/DX2 ! ! D27 D(5,4,8,13) 179.9947 estimate D2E/DX2 ! ! D28 D(5,4,8,14) -0.0047 estimate D2E/DX2 ! ! D29 D(4,5,6,2) -0.0014 estimate D2E/DX2 ! ! D30 D(4,5,6,11) 179.998 estimate D2E/DX2 ! ! D31 D(12,5,6,2) -179.9984 estimate D2E/DX2 ! ! D32 D(12,5,6,11) 0.0011 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 -3.693692 1.601979 -0.000455 2 6 0 -4.851965 0.914852 -0.000297 3 6 0 -2.382696 0.929489 0.000033 4 6 0 -2.382698 -0.557967 -0.000035 5 6 0 -3.693693 -1.230462 0.000443 6 6 0 -4.851966 -0.543335 0.000307 7 6 0 -1.252623 1.656245 0.000595 8 6 0 -1.252629 -1.284726 -0.000591 9 1 0 -3.678147 2.691903 -0.000910 10 1 0 -5.819257 1.414440 -0.000609 11 1 0 -5.819258 -1.042921 0.000629 12 1 0 -3.678145 -2.320384 0.000866 13 1 0 -0.262778 -0.852863 -0.001044 14 1 0 -1.240615 -2.364158 -0.000641 15 1 0 -1.240627 2.735677 0.000655 16 1 0 -0.262783 1.224359 0.001055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 1.473416 2.469312 0.000000 4 C 2.526672 2.875148 1.487456 0.000000 5 C 2.832441 2.438025 2.526678 1.473417 0.000000 6 C 2.438026 1.458187 2.875153 2.469311 1.346752 7 C 2.441672 3.674905 1.343592 2.485921 3.780463 8 C 3.780457 4.218218 2.485920 1.343590 2.441667 9 H 1.090035 2.129732 2.187304 3.498549 3.922396 10 H 2.133822 1.088688 3.470609 3.962364 3.393159 11 H 3.393159 2.183697 3.962368 3.470609 2.133822 12 H 3.922394 3.441599 3.498552 2.187304 1.090033 13 H 4.218699 4.917871 2.769627 2.140333 3.451632 14 H 4.663457 4.877884 3.486038 2.136979 2.702380 15 H 2.702369 4.044399 2.136969 3.486032 4.663453 16 H 3.451628 4.599607 2.140323 2.769608 4.218683 6 7 8 9 10 6 C 0.000000 7 C 4.218225 0.000000 8 C 3.674900 2.940971 0.000000 9 H 3.441601 2.637377 4.657973 0.000000 10 H 2.183698 4.573032 5.304676 2.493244 0.000000 11 H 1.088687 5.304682 4.573027 4.305028 2.457361 12 H 2.129732 4.657975 2.637369 5.012287 4.305029 13 H 4.599615 2.697298 1.079959 4.922409 6.001260 14 H 4.044410 4.020421 1.079499 5.612960 5.936478 15 H 4.877878 1.079499 4.020421 2.437914 4.765451 16 H 4.917860 1.079958 2.697277 3.717311 5.559725 11 12 13 14 15 11 H 0.000000 12 H 2.493246 0.000000 13 H 5.559730 3.717305 0.000000 14 H 4.765463 2.437923 1.800049 0.000000 15 H 5.936469 5.612953 3.719383 5.099835 0.000000 16 H 6.001248 4.922388 2.077223 3.719356 1.800073 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 -0.690595 -1.416220 0.000455 2 6 0 -1.848869 -0.729094 0.000297 3 6 0 0.620400 -0.743730 -0.000033 4 6 0 0.620398 0.743726 0.000035 5 6 0 -0.690597 1.416221 -0.000443 6 6 0 -1.848870 0.729093 -0.000307 7 6 0 1.750474 -1.470485 -0.000595 8 6 0 1.750466 1.470486 0.000591 9 1 0 -0.675050 -2.506144 0.000910 10 1 0 -2.816160 -1.228682 0.000609 11 1 0 -2.816162 1.228679 -0.000629 12 1 0 -0.675050 2.506143 -0.000866 13 1 0 2.740318 1.038623 0.001044 14 1 0 1.762480 2.549918 0.000641 15 1 0 1.762470 -2.549917 -0.000655 16 1 0 2.740314 -1.038599 -0.001055 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179868 2.3557974 1.3601039 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 186.6670328628 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) = 0.872904796463E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19248 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169429 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.138146 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937884 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169427 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 4.366009 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366013 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849264 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853872 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849264 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841795 0.000000 0.000000 0.000000 14 H 0.000000 0.843597 0.000000 0.000000 15 H 0.000000 0.000000 0.843597 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.169429 2 C -0.138146 3 C 0.062112 4 C 0.062116 5 C -0.169427 6 C -0.138147 7 C -0.366009 8 C -0.366013 9 H 0.150736 10 H 0.146128 11 H 0.146128 12 H 0.150736 13 H 0.158205 14 H 0.156403 15 H 0.156403 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018693 2 C 0.007982 3 C 0.062112 4 C 0.062116 5 C -0.018692 6 C 0.007981 7 C -0.051401 8 C -0.051405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866670328628D+02 E-N=-3.231310948147D+02 KE=-2.480823286754D+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 -0.000002919 0.000002094 -0.000000237 2 6 0.000002131 -0.000000477 0.000000040 3 6 -0.000000116 0.000000089 0.000000479 4 6 -0.000000327 -0.000001146 -0.000001326 5 6 -0.000002618 -0.000000197 0.000000212 6 6 0.000002450 0.000000731 0.000000060 7 6 0.000000378 -0.000001886 0.000000040 8 6 0.000004810 -0.000000214 0.000000860 9 1 0.000000266 -0.000001437 0.000000376 10 1 0.000000211 -0.000000370 -0.000000072 11 1 -0.000000130 0.000000101 -0.000000181 12 1 0.000000244 0.000000608 0.000000312 13 1 -0.000001694 0.000001693 -0.000000225 14 1 -0.000002352 -0.000000322 -0.000000190 15 1 0.000000141 0.000000208 -0.000000229 16 1 -0.000000473 0.000000525 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004810 RMS 0.000001270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003118 RMS 0.000000779 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01034 0.01453 0.01590 0.01769 0.01850 Eigenvalues --- 0.01997 0.02075 0.02182 0.02433 0.02835 Eigenvalues --- 0.02835 0.02835 0.02835 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22430 0.24445 0.25000 Eigenvalues --- 0.25000 0.32861 0.34043 0.34809 0.34809 Eigenvalues --- 0.34965 0.34965 0.35061 0.35999 0.35999 Eigenvalues --- 0.36055 0.36055 0.36623 0.53126 0.54837 Eigenvalues --- 0.56408 0.56408 RFO step: Lambda= 0.00000000D+00 EMin= 1.03408910D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R3 2.05987 0.00000 0.00000 0.00000 0.00000 2.05986 R4 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R5 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R6 2.81088 0.00000 0.00000 0.00000 0.00000 2.81088 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R9 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.04083 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.13220 0.00000 0.00000 -0.00001 -0.00001 2.13219 A2 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A3 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A4 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A5 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A6 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A7 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A8 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A9 2.14231 0.00000 0.00000 -0.00001 -0.00001 2.14230 A10 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A11 2.14231 0.00000 0.00000 -0.00001 -0.00001 2.14231 A12 2.09611 0.00000 0.00000 0.00001 0.00001 2.09612 A13 2.13220 0.00000 0.00000 0.00000 0.00000 2.13219 A14 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A15 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15866 0.00000 0.00000 0.00000 0.00000 2.15866 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15868 0.00000 0.00000 -0.00001 -0.00001 2.15867 A23 2.15344 0.00000 0.00000 -0.00001 -0.00001 2.15343 A24 1.97106 0.00000 0.00000 0.00002 0.00002 1.97108 D1 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00005 D2 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D6 -3.14095 0.00000 0.00000 -0.00001 -0.00001 -3.14096 D7 -3.14107 0.00000 0.00000 -0.00001 -0.00001 -3.14108 D8 0.00059 0.00000 0.00000 -0.00001 -0.00001 0.00058 D9 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D10 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D11 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D12 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D13 -0.00078 0.00000 0.00000 -0.00001 -0.00001 -0.00079 D14 3.14073 0.00000 0.00000 0.00001 0.00001 3.14074 D15 3.14074 0.00000 0.00000 0.00000 0.00000 3.14073 D16 -0.00093 0.00000 0.00000 0.00001 0.00001 -0.00092 D17 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D18 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D19 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D20 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D21 0.00054 0.00000 0.00000 0.00001 0.00001 0.00055 D22 -3.14110 0.00000 0.00000 0.00001 0.00001 -3.14109 D23 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D24 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D25 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D28 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D29 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D30 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D31 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D32 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-1.078720D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,9) 1.09 -DE/DX = 0.0 ! ! R4 R(2,6) 1.4582 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0887 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,7) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,8) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,15) 1.0795 -DE/DX = 0.0 ! ! R14 R(7,16) 1.08 -DE/DX = 0.0 ! ! R15 R(8,13) 1.08 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.1661 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.495 -DE/DX = 0.0 ! ! A3 A(3,1,9) 116.3389 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.6779 -DE/DX = 0.0 ! ! A5 A(1,2,10) 122.0066 -DE/DX = 0.0 ! ! A6 A(6,2,10) 117.3155 -DE/DX = 0.0 ! ! A7 A(1,3,4) 117.156 -DE/DX = 0.0 ! ! A8 A(1,3,7) 120.0987 -DE/DX = 0.0 ! ! A9 A(4,3,7) 122.7454 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1563 -DE/DX = 0.0 ! ! A11 A(3,4,8) 122.7454 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.0983 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1659 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.339 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4951 -DE/DX = 0.0 ! ! A16 A(2,6,5) 120.6778 -DE/DX = 0.0 ! ! A17 A(2,6,11) 117.3154 -DE/DX = 0.0 ! ! A18 A(5,6,11) 122.0067 -DE/DX = 0.0 ! ! A19 A(3,7,15) 123.382 -DE/DX = 0.0 ! ! A20 A(3,7,16) 123.6822 -DE/DX = 0.0 ! ! A21 A(15,7,16) 112.9358 -DE/DX = 0.0 ! ! A22 A(4,8,13) 123.6833 -DE/DX = 0.0 ! ! A23 A(4,8,14) 123.3832 -DE/DX = 0.0 ! ! A24 A(13,8,14) 112.9335 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) -0.003 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) 179.9969 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) -180.0003 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 0.0326 -DE/DX = 0.0 ! ! D6 D(2,1,3,7) -179.9634 -DE/DX = 0.0 ! ! D7 D(9,1,3,4) -179.97 -DE/DX = 0.0 ! ! D8 D(9,1,3,7) 0.034 -DE/DX = 0.0 ! ! D9 D(1,2,6,5) -0.0136 -DE/DX = 0.0 ! ! D10 D(1,2,6,11) 179.9869 -DE/DX = 0.0 ! ! D11 D(10,2,6,5) 179.9864 -DE/DX = 0.0 ! ! D12 D(10,2,6,11) -0.013 -DE/DX = 0.0 ! ! D13 D(1,3,4,5) -0.0449 -DE/DX = 0.0 ! ! D14 D(1,3,4,8) 179.9508 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) 179.951 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) -0.0533 -DE/DX = 0.0 ! ! D17 D(1,3,7,15) -0.0039 -DE/DX = 0.0 ! ! D18 D(1,3,7,16) 179.9947 -DE/DX = 0.0 ! ! D19 D(4,3,7,15) 180.0003 -DE/DX = 0.0 ! ! D20 D(4,3,7,16) -0.0011 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.031 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -179.9719 -DE/DX = 0.0 ! ! D23 D(8,4,5,6) -179.9648 -DE/DX = 0.0 ! ! D24 D(8,4,5,12) 0.0322 -DE/DX = 0.0 ! ! D25 D(3,4,8,13) -0.0009 -DE/DX = 0.0 ! ! D26 D(3,4,8,14) 179.9997 -DE/DX = 0.0 ! ! D27 D(5,4,8,13) 179.9947 -DE/DX = 0.0 ! ! D28 D(5,4,8,14) -0.0047 -DE/DX = 0.0 ! ! D29 D(4,5,6,2) -0.0014 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 179.998 -DE/DX = 0.0 ! ! D31 D(12,5,6,2) -179.9984 -DE/DX = 0.0 ! ! D32 D(12,5,6,11) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.693692 1.601979 -0.000455 2 6 0 -4.851965 0.914852 -0.000297 3 6 0 -2.382696 0.929489 0.000033 4 6 0 -2.382698 -0.557967 -0.000035 5 6 0 -3.693693 -1.230462 0.000443 6 6 0 -4.851966 -0.543335 0.000307 7 6 0 -1.252623 1.656245 0.000595 8 6 0 -1.252629 -1.284726 -0.000591 9 1 0 -3.678147 2.691903 -0.000910 10 1 0 -5.819257 1.414440 -0.000609 11 1 0 -5.819258 -1.042921 0.000629 12 1 0 -3.678145 -2.320384 0.000866 13 1 0 -0.262778 -0.852863 -0.001044 14 1 0 -1.240615 -2.364158 -0.000641 15 1 0 -1.240627 2.735677 0.000655 16 1 0 -0.262783 1.224359 0.001055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 1.473416 2.469312 0.000000 4 C 2.526672 2.875148 1.487456 0.000000 5 C 2.832441 2.438025 2.526678 1.473417 0.000000 6 C 2.438026 1.458187 2.875153 2.469311 1.346752 7 C 2.441672 3.674905 1.343592 2.485921 3.780463 8 C 3.780457 4.218218 2.485920 1.343590 2.441667 9 H 1.090035 2.129732 2.187304 3.498549 3.922396 10 H 2.133822 1.088688 3.470609 3.962364 3.393159 11 H 3.393159 2.183697 3.962368 3.470609 2.133822 12 H 3.922394 3.441599 3.498552 2.187304 1.090033 13 H 4.218699 4.917871 2.769627 2.140333 3.451632 14 H 4.663457 4.877884 3.486038 2.136979 2.702380 15 H 2.702369 4.044399 2.136969 3.486032 4.663453 16 H 3.451628 4.599607 2.140323 2.769608 4.218683 6 7 8 9 10 6 C 0.000000 7 C 4.218225 0.000000 8 C 3.674900 2.940971 0.000000 9 H 3.441601 2.637377 4.657973 0.000000 10 H 2.183698 4.573032 5.304676 2.493244 0.000000 11 H 1.088687 5.304682 4.573027 4.305028 2.457361 12 H 2.129732 4.657975 2.637369 5.012287 4.305029 13 H 4.599615 2.697298 1.079959 4.922409 6.001260 14 H 4.044410 4.020421 1.079499 5.612960 5.936478 15 H 4.877878 1.079499 4.020421 2.437914 4.765451 16 H 4.917860 1.079958 2.697277 3.717311 5.559725 11 12 13 14 15 11 H 0.000000 12 H 2.493246 0.000000 13 H 5.559730 3.717305 0.000000 14 H 4.765463 2.437923 1.800049 0.000000 15 H 5.936469 5.612953 3.719383 5.099835 0.000000 16 H 6.001248 4.922388 2.077223 3.719356 1.800073 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 -0.690595 -1.416220 0.000455 2 6 0 -1.848869 -0.729094 0.000297 3 6 0 0.620400 -0.743730 -0.000033 4 6 0 0.620398 0.743726 0.000035 5 6 0 -0.690597 1.416221 -0.000443 6 6 0 -1.848870 0.729093 -0.000307 7 6 0 1.750474 -1.470485 -0.000595 8 6 0 1.750466 1.470486 0.000591 9 1 0 -0.675050 -2.506144 0.000910 10 1 0 -2.816160 -1.228682 0.000609 11 1 0 -2.816162 1.228679 -0.000629 12 1 0 -0.675050 2.506143 -0.000866 13 1 0 2.740318 1.038623 0.001044 14 1 0 1.762480 2.549918 0.000641 15 1 0 1.762470 -2.549917 -0.000655 16 1 0 2.740314 -1.038599 -0.001055 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179868 2.3557974 1.3601039 1|1| IMPERIAL COLLEGE-CHWS-135|FOpt|RPM6|ZDO|C8H8|CYY113|06-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.69369195,1.60197851,-0.000455|C,-4.85196495,0.9148 5151,-0.000297|C,-2.38269595,0.92948851,0.000033|C,-2.38269795,-0.5579 6749,-0.000035|C,-3.69369295,-1.23046249,0.000443|C,-4.85196595,-0.543 33549,0.000307|C,-1.25262295,1.65624451,0.000595|C,-1.25262895,-1.2847 2649,-0.000591|H,-3.67814695,2.69190251,-0.00091|H,-5.81925695,1.41443 951,-0.000609|H,-5.81925795,-1.04292149,0.000629|H,-3.67814495,-2.3203 8449,0.000866|H,-0.26277795,-0.85286349,-0.001044|H,-1.24061495,-2.364 15849,-0.000641|H,-1.24062695,2.73567651,0.000655|H,-0.26278295,1.2243 5851,0.001055||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=6. 461e-009|RMSF=1.270e-006|Dipole=-0.0971053,-0.0000037,-0.0000002|PG=C0 1 [X(C8H8)]||@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 06 11:54:08 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\checking\xylene3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.69369195,1.60197851,-0.000455 C,0,-4.85196495,0.91485151,-0.000297 C,0,-2.38269595,0.92948851,0.000033 C,0,-2.38269795,-0.55796749,-0.000035 C,0,-3.69369295,-1.23046249,0.000443 C,0,-4.85196595,-0.54333549,0.000307 C,0,-1.25262295,1.65624451,0.000595 C,0,-1.25262895,-1.28472649,-0.000591 H,0,-3.67814695,2.69190251,-0.00091 H,0,-5.81925695,1.41443951,-0.000609 H,0,-5.81925795,-1.04292149,0.000629 H,0,-3.67814495,-2.32038449,0.000866 H,0,-0.26277795,-0.85286349,-0.001044 H,0,-1.24061495,-2.36415849,-0.000641 H,0,-1.24062695,2.73567651,0.000655 H,0,-0.26278295,1.22435851,0.001055 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4734 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.4582 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0887 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.3436 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,15) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.08 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.08 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.1661 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.495 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 116.3389 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.6779 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 122.0066 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 117.3155 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 117.156 calculate D2E/DX2 analytically ! ! A8 A(1,3,7) 120.0987 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 122.7454 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1563 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 122.7454 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.0983 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1659 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.339 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4951 calculate D2E/DX2 analytically ! ! A16 A(2,6,5) 120.6778 calculate D2E/DX2 analytically ! ! A17 A(2,6,11) 117.3154 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 122.0067 calculate D2E/DX2 analytically ! ! A19 A(3,7,15) 123.382 calculate D2E/DX2 analytically ! ! A20 A(3,7,16) 123.6822 calculate D2E/DX2 analytically ! ! A21 A(15,7,16) 112.9358 calculate D2E/DX2 analytically ! ! A22 A(4,8,13) 123.6833 calculate D2E/DX2 analytically ! ! A23 A(4,8,14) 123.3832 calculate D2E/DX2 analytically ! ! A24 A(13,8,14) 112.9335 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) -0.003 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,10) 179.9969 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,6) 179.9997 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,10) -0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,4) 0.0326 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,7) -179.9634 calculate D2E/DX2 analytically ! ! D7 D(9,1,3,4) -179.97 calculate D2E/DX2 analytically ! ! D8 D(9,1,3,7) 0.034 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,5) -0.0136 calculate D2E/DX2 analytically ! ! D10 D(1,2,6,11) 179.9869 calculate D2E/DX2 analytically ! ! D11 D(10,2,6,5) 179.9864 calculate D2E/DX2 analytically ! ! D12 D(10,2,6,11) -0.013 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,5) -0.0449 calculate D2E/DX2 analytically ! ! D14 D(1,3,4,8) 179.9508 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,5) 179.951 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,8) -0.0533 calculate D2E/DX2 analytically ! ! D17 D(1,3,7,15) -0.0039 calculate D2E/DX2 analytically ! ! D18 D(1,3,7,16) 179.9947 calculate D2E/DX2 analytically ! ! D19 D(4,3,7,15) -179.9997 calculate D2E/DX2 analytically ! ! D20 D(4,3,7,16) -0.0011 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.031 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -179.9719 calculate D2E/DX2 analytically ! ! D23 D(8,4,5,6) -179.9648 calculate D2E/DX2 analytically ! ! D24 D(8,4,5,12) 0.0322 calculate D2E/DX2 analytically ! ! D25 D(3,4,8,13) -0.0009 calculate D2E/DX2 analytically ! ! D26 D(3,4,8,14) 179.9997 calculate D2E/DX2 analytically ! ! D27 D(5,4,8,13) 179.9947 calculate D2E/DX2 analytically ! ! D28 D(5,4,8,14) -0.0047 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,2) -0.0014 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,11) 179.998 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,2) -179.9984 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,11) 0.0011 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.693692 1.601979 -0.000455 2 6 0 -4.851965 0.914852 -0.000297 3 6 0 -2.382696 0.929489 0.000033 4 6 0 -2.382698 -0.557967 -0.000035 5 6 0 -3.693693 -1.230462 0.000443 6 6 0 -4.851966 -0.543335 0.000307 7 6 0 -1.252623 1.656245 0.000595 8 6 0 -1.252629 -1.284726 -0.000591 9 1 0 -3.678147 2.691903 -0.000910 10 1 0 -5.819257 1.414440 -0.000609 11 1 0 -5.819258 -1.042921 0.000629 12 1 0 -3.678145 -2.320384 0.000866 13 1 0 -0.262778 -0.852863 -0.001044 14 1 0 -1.240615 -2.364158 -0.000641 15 1 0 -1.240627 2.735677 0.000655 16 1 0 -0.262783 1.224359 0.001055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 1.473416 2.469312 0.000000 4 C 2.526672 2.875148 1.487456 0.000000 5 C 2.832441 2.438025 2.526678 1.473417 0.000000 6 C 2.438026 1.458187 2.875153 2.469311 1.346752 7 C 2.441672 3.674905 1.343592 2.485921 3.780463 8 C 3.780457 4.218218 2.485920 1.343590 2.441667 9 H 1.090035 2.129732 2.187304 3.498549 3.922396 10 H 2.133822 1.088688 3.470609 3.962364 3.393159 11 H 3.393159 2.183697 3.962368 3.470609 2.133822 12 H 3.922394 3.441599 3.498552 2.187304 1.090033 13 H 4.218699 4.917871 2.769627 2.140333 3.451632 14 H 4.663457 4.877884 3.486038 2.136979 2.702380 15 H 2.702369 4.044399 2.136969 3.486032 4.663453 16 H 3.451628 4.599607 2.140323 2.769608 4.218683 6 7 8 9 10 6 C 0.000000 7 C 4.218225 0.000000 8 C 3.674900 2.940971 0.000000 9 H 3.441601 2.637377 4.657973 0.000000 10 H 2.183698 4.573032 5.304676 2.493244 0.000000 11 H 1.088687 5.304682 4.573027 4.305028 2.457361 12 H 2.129732 4.657975 2.637369 5.012287 4.305029 13 H 4.599615 2.697298 1.079959 4.922409 6.001260 14 H 4.044410 4.020421 1.079499 5.612960 5.936478 15 H 4.877878 1.079499 4.020421 2.437914 4.765451 16 H 4.917860 1.079958 2.697277 3.717311 5.559725 11 12 13 14 15 11 H 0.000000 12 H 2.493246 0.000000 13 H 5.559730 3.717305 0.000000 14 H 4.765463 2.437923 1.800049 0.000000 15 H 5.936469 5.612953 3.719383 5.099835 0.000000 16 H 6.001248 4.922388 2.077223 3.719356 1.800073 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 -0.690595 -1.416220 0.000455 2 6 0 -1.848869 -0.729094 0.000297 3 6 0 0.620400 -0.743730 -0.000033 4 6 0 0.620398 0.743726 0.000035 5 6 0 -0.690597 1.416221 -0.000443 6 6 0 -1.848870 0.729093 -0.000307 7 6 0 1.750474 -1.470485 -0.000595 8 6 0 1.750466 1.470486 0.000591 9 1 0 -0.675050 -2.506144 0.000910 10 1 0 -2.816160 -1.228682 0.000609 11 1 0 -2.816162 1.228679 -0.000629 12 1 0 -0.675050 2.506143 -0.000866 13 1 0 2.740318 1.038623 0.001044 14 1 0 1.762480 2.549918 0.000641 15 1 0 1.762470 -2.549917 -0.000655 16 1 0 2.740314 -1.038599 -0.001055 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179868 2.3557974 1.3601039 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 186.6670328628 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\checking\xylene3.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) = 0.872904796473E-01 A.U. after 2 cycles NFock= 1 Conv=0.88D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=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 74.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19248 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169429 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.138146 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937884 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169428 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 4.366008 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366013 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849264 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853872 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849264 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841795 0.000000 0.000000 0.000000 14 H 0.000000 0.843597 0.000000 0.000000 15 H 0.000000 0.000000 0.843597 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.169429 2 C -0.138146 3 C 0.062112 4 C 0.062116 5 C -0.169428 6 C -0.138147 7 C -0.366008 8 C -0.366013 9 H 0.150736 10 H 0.146128 11 H 0.146128 12 H 0.150736 13 H 0.158205 14 H 0.156403 15 H 0.156403 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018693 2 C 0.007982 3 C 0.062112 4 C 0.062116 5 C -0.018692 6 C 0.007981 7 C -0.051400 8 C -0.051405 APT charges: 1 1 C -0.193725 2 C -0.153132 3 C 0.072239 4 C 0.072244 5 C -0.193723 6 C -0.153135 7 C -0.463326 8 C -0.463333 9 H 0.172881 10 H 0.178364 11 H 0.178364 12 H 0.172882 13 H 0.165544 14 H 0.221133 15 H 0.221132 16 H 0.165543 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020843 2 C 0.025231 3 C 0.072239 4 C 0.072244 5 C -0.020842 6 C 0.025229 7 C -0.076651 8 C -0.076655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866670328628D+02 E-N=-3.231310948294D+02 KE=-2.480823286781D+01 Exact polarizability: 107.319 0.000 101.901 0.000 0.012 13.023 Approx polarizability: 84.768 0.000 65.482 0.000 0.004 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 --- -0.7546 -0.1814 -0.0033 0.5216 2.0921 2.2494 Low frequencies --- 5.7872 194.4273 337.1244 Diagonal vibrational polarizability: 2.6906527 2.6604718 10.8004366 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 -- 5.7869 194.4273 337.1244 Red. masses -- 3.1294 3.1732 2.5155 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8177 0.0686 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 0.12 0.00 0.00 -0.16 -0.02 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 0.01 0.00 0.00 0.15 -0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 -0.03 0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 7 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.09 0.23 0.00 8 6 0.00 0.00 0.23 0.00 0.00 -0.13 0.09 -0.23 0.00 9 1 0.00 0.00 0.35 0.00 0.00 0.40 -0.02 -0.03 0.00 10 1 0.00 0.00 0.24 0.00 0.00 -0.34 -0.03 0.01 0.00 11 1 0.00 0.00 -0.24 0.00 0.00 -0.34 -0.03 -0.01 0.00 12 1 0.00 0.00 -0.35 0.00 0.00 0.40 -0.02 0.03 0.00 13 1 0.00 0.00 0.41 0.00 0.00 -0.28 -0.01 -0.49 0.00 14 1 0.00 0.00 0.25 0.00 0.00 -0.22 0.36 -0.24 0.00 15 1 0.00 0.00 -0.25 0.00 0.00 -0.22 0.36 0.24 0.00 16 1 0.00 0.00 -0.41 0.00 0.00 -0.28 -0.01 0.49 0.00 4 5 6 A A A Frequencies -- 386.2959 410.9482 419.8438 Red. masses -- 2.0942 2.2753 2.9205 Frc consts -- 0.1841 0.2264 0.3033 IR Inten -- 0.0000 9.3244 2.1014 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 0.17 0.00 0.00 0.04 0.00 -0.12 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 0.10 0.00 0.00 0.20 0.02 0.19 0.00 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 6 0.00 0.00 0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 8 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 9 1 0.00 0.00 -0.10 0.00 0.00 -0.45 0.22 0.02 0.00 10 1 0.00 0.00 0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 11 1 0.00 0.00 -0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 12 1 0.00 0.00 0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 13 1 0.00 0.00 -0.30 0.00 0.00 0.13 0.06 -0.32 0.00 14 1 0.00 0.00 0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 15 1 0.00 0.00 -0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 16 1 0.00 0.00 0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5202 553.9563 576.4541 Red. masses -- 4.7293 6.8550 1.0732 Frc consts -- 0.6248 1.2394 0.2101 IR Inten -- 0.4047 0.8629 12.3116 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 0.17 0.12 0.00 -0.29 0.02 0.00 0.00 0.00 -0.01 3 6 0.19 -0.01 0.00 0.17 0.02 0.00 0.00 0.00 -0.05 4 6 -0.19 -0.01 0.00 0.17 -0.02 0.00 0.00 0.00 -0.05 5 6 -0.18 0.11 0.00 -0.05 -0.36 0.00 0.00 0.00 0.02 6 6 -0.17 0.12 0.00 -0.29 -0.02 0.00 0.00 0.00 -0.01 7 6 0.11 -0.17 0.00 0.16 -0.02 0.00 0.00 0.00 0.01 8 6 -0.11 -0.17 0.00 0.16 0.02 0.00 0.00 0.00 0.01 9 1 0.08 0.11 0.00 -0.04 0.33 0.00 0.00 0.00 0.25 10 1 0.24 -0.04 0.00 -0.16 -0.20 0.00 0.00 0.00 0.11 11 1 -0.24 -0.04 0.00 -0.16 0.20 0.00 0.00 0.00 0.11 12 1 -0.08 0.11 0.00 -0.04 -0.33 0.00 0.00 0.00 0.25 13 1 -0.20 -0.40 0.00 0.17 0.03 0.00 0.00 0.00 0.48 14 1 0.13 -0.18 0.00 0.16 0.02 0.00 0.00 0.00 -0.43 15 1 -0.13 -0.18 0.00 0.16 -0.02 0.00 0.00 0.00 -0.43 16 1 0.20 -0.40 0.00 0.17 -0.03 0.00 0.00 0.00 0.48 10 11 12 A A A Frequencies -- 594.9842 707.7363 805.4858 Red. masses -- 1.1188 2.6660 1.2631 Frc consts -- 0.2334 0.7868 0.4828 IR Inten -- 0.0000 0.0000 73.0297 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 0.04 0.00 0.00 0.07 0.00 0.00 0.05 3 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 9 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 10 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 11 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 12 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 14 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 15 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 16 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.6042 836.6628 895.7821 Red. masses -- 5.9972 3.4511 1.5249 Frc consts -- 2.3620 1.4233 0.7209 IR Inten -- 1.9303 0.7518 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 0.31 0.17 0.00 0.06 0.02 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 0.13 -0.01 0.00 -0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 -0.23 0.00 0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 0.17 0.00 0.06 -0.02 0.00 0.00 0.00 0.08 7 6 -0.15 0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 8 6 0.15 0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 9 1 -0.09 -0.21 0.00 0.26 0.15 0.00 0.00 0.00 0.56 10 1 0.34 0.05 0.00 0.14 -0.11 0.00 0.00 0.00 0.39 11 1 -0.34 0.05 0.00 0.14 0.11 0.00 0.00 0.00 -0.39 12 1 0.09 -0.21 0.00 0.26 -0.15 0.00 0.00 0.00 -0.56 13 1 0.22 0.23 0.00 -0.03 0.11 0.00 0.00 0.00 0.10 14 1 0.02 0.07 0.00 -0.49 -0.13 0.00 0.00 0.00 0.06 15 1 -0.02 0.07 0.00 -0.49 0.13 0.00 0.00 0.00 -0.06 16 1 -0.22 0.23 0.00 -0.03 -0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.4850 954.1757 958.9152 Red. masses -- 1.5681 1.5648 1.4495 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9328 2.6768 0.0357 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 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 3 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 4 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 5 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 7 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 8 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 9 1 0.05 0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 10 1 0.08 -0.05 0.00 -0.08 0.17 0.00 0.00 0.00 -0.42 11 1 0.08 0.05 0.00 0.08 0.16 0.00 0.00 0.00 -0.42 12 1 0.05 -0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 13 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 14 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 15 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 16 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7658 1029.2119 1036.8004 Red. masses -- 1.6672 1.3926 1.3613 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0000 187.9474 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 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.02 0.00 0.00 0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.10 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 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 8 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.12 9 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 10 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 0.01 11 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 0.01 12 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 -0.07 13 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 -0.49 14 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 -0.49 15 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 16 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1372 1163.6171 1194.5556 Red. masses -- 1.8781 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3480 16.1378 3.3856 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 0.09 0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 4 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 5 6 -0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 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 6 0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 8 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 9 1 -0.58 0.06 0.00 0.31 -0.05 0.00 0.30 0.01 0.00 10 1 -0.03 0.34 0.00 -0.26 0.50 0.00 -0.29 0.56 0.00 11 1 -0.03 -0.34 0.00 0.26 0.50 0.00 -0.29 -0.56 0.00 12 1 -0.58 -0.06 0.00 -0.31 -0.05 0.00 0.30 -0.01 0.00 13 1 0.03 0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 14 1 -0.07 -0.01 0.00 -0.23 -0.03 0.00 0.04 0.00 0.00 15 1 -0.07 0.01 0.00 0.23 -0.03 0.00 0.04 0.00 0.00 16 1 0.03 -0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1268.0725 1314.9764 1330.1119 Red. masses -- 1.3564 1.2501 1.1720 Frc consts -- 1.2850 1.2736 1.2217 IR Inten -- 0.0113 7.4005 33.1753 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 0.00 0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 3 6 -0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 4 6 0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 5 6 -0.01 0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 6 6 0.00 0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 7 6 0.01 0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 8 6 -0.01 0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 9 1 0.67 0.04 0.00 0.16 -0.02 0.00 0.21 0.02 0.00 10 1 0.00 0.04 0.00 0.17 -0.33 0.00 0.06 -0.04 0.00 11 1 0.00 0.04 0.00 -0.17 -0.33 0.00 0.06 0.04 0.00 12 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 0.21 -0.02 0.00 13 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 0.00 14 1 0.14 0.02 0.00 -0.43 0.01 0.00 0.44 -0.02 0.00 15 1 -0.14 0.02 0.00 0.43 0.01 0.00 0.44 0.02 0.00 16 1 0.04 -0.08 0.00 0.14 -0.34 0.00 0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.6448 1378.1316 1414.9219 Red. masses -- 1.5154 1.7720 6.0124 Frc consts -- 1.6384 1.9829 7.0920 IR Inten -- 2.0687 4.0721 23.3437 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 -0.03 0.05 0.00 0.02 0.12 0.00 0.00 0.21 0.00 3 6 0.07 0.04 0.00 -0.04 -0.10 0.00 0.19 0.31 0.00 4 6 -0.07 0.04 0.00 -0.04 0.10 0.00 0.19 -0.31 0.00 5 6 0.08 -0.05 0.00 -0.06 -0.01 0.00 -0.19 0.13 0.00 6 6 0.03 0.05 0.00 0.02 -0.12 0.00 0.00 -0.21 0.00 7 6 0.04 -0.05 0.00 0.06 -0.02 0.00 -0.05 -0.02 0.00 8 6 -0.04 -0.05 0.00 0.06 0.02 0.00 -0.05 0.02 0.00 9 1 0.20 -0.03 0.00 0.53 0.03 0.00 0.08 -0.06 0.00 10 1 0.15 -0.32 0.00 0.12 -0.12 0.00 0.24 -0.36 0.00 11 1 -0.15 -0.32 0.00 0.12 0.12 0.00 0.24 0.36 0.00 12 1 -0.20 -0.03 0.00 0.53 -0.03 0.00 0.08 0.06 0.00 13 1 0.15 0.41 0.00 -0.04 -0.19 0.00 -0.06 -0.12 0.00 14 1 0.34 -0.04 0.00 -0.34 0.04 0.00 0.23 -0.02 0.00 15 1 -0.34 -0.04 0.00 -0.34 -0.04 0.00 0.23 0.02 0.00 16 1 -0.15 0.41 0.00 -0.04 0.19 0.00 -0.06 0.12 0.00 31 32 33 A A A Frequencies -- 1715.7522 1748.5782 1748.6561 Red. masses -- 10.1087 9.7324 9.4673 Frc consts -- 17.5329 17.5323 17.0563 IR Inten -- 0.3036 1.3468 0.8835 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.18 0.00 0.08 -0.07 0.00 0.22 -0.11 0.00 2 6 -0.31 0.30 0.00 -0.12 0.11 0.00 -0.25 0.14 0.00 3 6 -0.14 0.08 0.00 0.37 -0.31 0.00 0.31 -0.17 0.00 4 6 -0.14 -0.08 0.00 0.35 0.30 0.00 -0.33 -0.19 0.00 5 6 0.40 0.18 0.00 0.07 0.07 0.00 -0.22 -0.11 0.00 6 6 -0.31 -0.30 0.00 -0.10 -0.10 0.00 0.25 0.15 0.00 7 6 0.07 -0.06 0.00 -0.32 0.21 0.00 -0.27 0.16 0.00 8 6 0.07 0.06 0.00 -0.30 -0.20 0.00 0.29 0.17 0.00 9 1 -0.04 -0.16 0.00 0.11 -0.08 0.00 0.03 -0.10 0.00 10 1 -0.22 0.05 0.00 -0.08 -0.01 0.00 -0.04 -0.19 0.00 11 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 0.04 -0.19 0.00 12 1 -0.04 0.16 0.00 0.11 0.07 0.00 -0.04 -0.11 0.00 13 1 0.03 -0.01 0.00 -0.17 0.09 0.00 0.17 -0.10 0.00 14 1 0.01 0.06 0.00 -0.02 -0.19 0.00 -0.03 0.17 0.00 15 1 0.01 -0.06 0.00 -0.02 0.20 0.00 0.03 0.16 0.00 16 1 0.03 0.01 0.00 -0.18 -0.10 0.00 -0.16 -0.09 0.00 34 35 36 A A A Frequencies -- 1766.0101 2726.9529 2727.0254 Red. masses -- 9.7946 1.0956 1.0942 Frc consts -- 17.9979 4.8003 4.7941 IR Inten -- 0.0366 42.8924 37.5964 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 -0.14 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 -0.28 0.17 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 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.19 -0.12 0.00 0.03 0.05 0.00 0.04 0.05 0.00 8 6 -0.19 -0.12 0.00 0.04 -0.05 0.00 -0.03 0.05 0.00 9 1 -0.10 -0.15 0.00 0.00 0.06 0.00 0.00 0.09 0.00 10 1 -0.03 -0.20 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 11 1 0.03 -0.20 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 12 1 0.10 -0.15 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 13 1 -0.10 0.04 0.00 -0.52 0.18 0.00 0.46 -0.17 0.00 14 1 0.02 -0.12 0.00 0.04 0.49 0.00 -0.04 -0.44 0.00 15 1 -0.02 -0.12 0.00 0.04 -0.44 0.00 0.04 -0.49 0.00 16 1 0.10 0.04 0.00 -0.47 -0.17 0.00 -0.51 -0.19 0.00 37 38 39 A A A Frequencies -- 2744.9766 2748.5909 2755.6085 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.5544 39.1250 98.2760 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 0.03 0.01 0.00 0.03 0.01 0.00 -0.04 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 6 6 -0.03 0.01 0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.54 0.00 -0.01 0.60 0.00 -0.01 0.44 0.00 10 1 -0.40 -0.20 0.00 -0.32 -0.16 0.00 0.49 0.25 0.00 11 1 0.40 -0.20 0.00 -0.32 0.16 0.00 -0.49 0.25 0.00 12 1 0.01 0.54 0.00 -0.01 -0.60 0.00 0.01 0.44 0.00 13 1 -0.06 0.02 0.00 0.06 -0.02 0.00 -0.05 0.02 0.00 14 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 15 1 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 16 1 0.06 0.02 0.00 0.06 0.02 0.00 0.05 0.02 0.00 40 41 42 A A A Frequencies -- 2764.4274 2781.9096 2788.6737 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.4277 238.8584 115.2979 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 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 -0.01 0.00 0.00 0.04 -0.03 0.00 0.04 -0.03 0.00 8 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 0.04 0.03 0.00 9 1 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 10 1 0.54 0.27 0.00 0.03 0.02 0.00 0.06 0.03 0.00 11 1 0.54 -0.27 0.00 -0.03 0.02 0.00 0.06 -0.03 0.00 12 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 13 1 0.07 -0.03 0.00 0.43 -0.19 0.00 -0.42 0.18 0.00 14 1 0.00 0.06 0.00 0.01 0.52 0.00 -0.01 -0.53 0.00 15 1 0.00 -0.06 0.00 -0.01 0.52 0.00 -0.01 0.52 0.00 16 1 0.07 0.03 0.00 -0.43 -0.19 0.00 -0.42 -0.18 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 560.82927 766.085061326.91419 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) 0.15444 0.11306 0.06527 Rotational constants (GHZ): 3.21799 2.35580 1.36010 Zero-point vibrational energy 325780.8 (Joules/Mol) 77.86348 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.33 279.74 485.05 555.79 591.26 (Kelvin) 604.06 681.29 797.02 829.39 856.05 1018.27 1158.91 1176.35 1203.77 1288.83 1368.97 1372.84 1379.66 1415.42 1480.80 1491.72 1581.41 1674.18 1718.70 1824.47 1891.96 1913.73 1949.03 1982.82 2035.75 2468.58 2515.81 2515.92 2540.89 3923.47 3923.58 3949.40 3954.60 3964.70 3977.39 4002.54 4012.27 Zero-point correction= 0.124083 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090754 Sum of electronic and zero-point Energies= 0.211374 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178044 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 87.149 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.562 21.544 19.477 Vibration 1 0.593 1.987 9.098 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 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 0.180392D-41 -41.743784 -96.118614 Total V=0 0.214030D+16 15.330475 35.299724 Vib (Bot) 0.159955D-54 -54.796003 -126.172459 Vib (Bot) 1 0.358082D+02 1.553983 3.578178 Vib (Bot) 2 0.102771D+01 0.011870 0.027332 Vib (Bot) 3 0.551789D+00 -0.258227 -0.594590 Vib (Bot) 4 0.465979D+00 -0.331634 -0.763616 Vib (Bot) 5 0.430216D+00 -0.366313 -0.843467 Vib (Bot) 6 0.418276D+00 -0.378538 -0.871615 Vib (Bot) 7 0.355155D+00 -0.449582 -1.035200 Vib (Bot) 8 0.282217D+00 -0.549417 -1.265078 Vib (Bot) 9 0.265282D+00 -0.576292 -1.326961 Vib (Bot) 10 0.252258D+00 -0.598155 -1.377303 Vib (V=0) 0.189783D+03 2.278257 5.245880 Vib (V=0) 1 0.363117D+02 1.560047 3.592141 Vib (V=0) 2 0.164289D+01 0.215607 0.496454 Vib (V=0) 3 0.124463D+01 0.095040 0.218837 Vib (V=0) 4 0.118347D+01 0.073159 0.168454 Vib (V=0) 5 0.115961D+01 0.064312 0.148084 Vib (V=0) 6 0.115189D+01 0.061409 0.141400 Vib (V=0) 7 0.111330D+01 0.046612 0.107327 Vib (V=0) 8 0.107415D+01 0.031064 0.071528 Vib (V=0) 9 0.106602D+01 0.027764 0.063929 Vib (V=0) 10 0.106003D+01 0.025318 0.058298 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270285D+06 5.431822 12.507232 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002918 0.000002095 -0.000000237 2 6 0.000002130 -0.000000478 0.000000040 3 6 -0.000000117 0.000000087 0.000000479 4 6 -0.000000327 -0.000001146 -0.000001327 5 6 -0.000002617 -0.000000198 0.000000212 6 6 0.000002449 0.000000732 0.000000060 7 6 0.000000378 -0.000001885 0.000000040 8 6 0.000004810 -0.000000214 0.000000860 9 1 0.000000266 -0.000001437 0.000000376 10 1 0.000000211 -0.000000370 -0.000000072 11 1 -0.000000130 0.000000101 -0.000000181 12 1 0.000000243 0.000000608 0.000000312 13 1 -0.000001694 0.000001693 -0.000000225 14 1 -0.000002352 -0.000000322 -0.000000190 15 1 0.000000141 0.000000209 -0.000000229 16 1 -0.000000473 0.000000525 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004810 RMS 0.000001270 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003118 RMS 0.000000779 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10591 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15351 0.16556 Eigenvalues --- 0.18515 0.26235 0.26377 0.26901 0.26946 Eigenvalues --- 0.27528 0.27962 0.28032 0.28087 0.37883 Eigenvalues --- 0.38725 0.39902 0.42610 0.66342 0.71790 Eigenvalues --- 0.75016 0.76601 Angle between quadratic step and forces= 88.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046659 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R3 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05986 R4 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R5 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R6 2.81088 0.00000 0.00000 0.00000 0.00000 2.81089 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R9 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.04083 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.13220 0.00000 0.00000 -0.00001 -0.00001 2.13219 A2 2.12049 0.00000 0.00000 0.00001 0.00001 2.12050 A3 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A4 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A5 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A6 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A7 2.04476 0.00000 0.00000 0.00001 0.00001 2.04476 A8 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A9 2.14231 0.00000 0.00000 -0.00001 -0.00001 2.14230 A10 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A11 2.14231 0.00000 0.00000 -0.00001 -0.00001 2.14230 A12 2.09611 0.00000 0.00000 0.00001 0.00001 2.09612 A13 2.13220 0.00000 0.00000 -0.00001 -0.00001 2.13219 A14 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A15 2.12049 0.00000 0.00000 0.00001 0.00001 2.12050 A16 2.10623 0.00000 0.00000 0.00001 0.00001 2.10623 A17 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15866 0.00000 0.00000 0.00000 0.00000 2.15867 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15868 0.00000 0.00000 -0.00002 -0.00002 2.15867 A23 2.15344 0.00000 0.00000 -0.00002 -0.00002 2.15342 A24 1.97106 0.00000 0.00000 0.00004 0.00004 1.97110 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00001 D2 3.14154 0.00000 0.00000 0.00004 0.00004 3.14158 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00057 0.00000 0.00000 -0.00046 -0.00046 0.00011 D6 -3.14095 0.00000 0.00000 -0.00052 -0.00052 -3.14147 D7 -3.14107 0.00000 0.00000 -0.00043 -0.00043 -3.14150 D8 0.00059 0.00000 0.00000 -0.00048 -0.00048 0.00011 D9 -0.00024 0.00000 0.00000 0.00019 0.00019 -0.00004 D10 3.14136 0.00000 0.00000 0.00018 0.00018 3.14155 D11 3.14136 0.00000 0.00000 0.00019 0.00019 3.14155 D12 -0.00023 0.00000 0.00000 0.00018 0.00018 -0.00004 D13 -0.00078 0.00000 0.00000 0.00063 0.00063 -0.00015 D14 3.14073 0.00000 0.00000 0.00070 0.00070 3.14143 D15 3.14074 0.00000 0.00000 0.00069 0.00069 3.14143 D16 -0.00093 0.00000 0.00000 0.00076 0.00076 -0.00017 D17 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00001 D18 3.14150 0.00000 0.00000 0.00007 0.00007 3.14157 D19 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D20 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D21 0.00054 0.00000 0.00000 -0.00044 -0.00044 0.00011 D22 -3.14110 0.00000 0.00000 -0.00039 -0.00039 -3.14150 D23 -3.14098 0.00000 0.00000 -0.00050 -0.00050 -3.14147 D24 0.00056 0.00000 0.00000 -0.00045 -0.00045 0.00011 D25 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14150 0.00000 0.00000 0.00008 0.00008 3.14157 D28 -0.00008 0.00000 0.00000 0.00007 0.00007 -0.00001 D29 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D30 3.14156 0.00000 0.00000 0.00003 0.00003 3.14158 D31 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D32 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001631 0.001800 YES RMS Displacement 0.000467 0.001200 YES Predicted change in Energy=-1.946397D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,9) 1.09 -DE/DX = 0.0 ! ! R4 R(2,6) 1.4582 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0887 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,7) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,8) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,15) 1.0795 -DE/DX = 0.0 ! ! R14 R(7,16) 1.08 -DE/DX = 0.0 ! ! R15 R(8,13) 1.08 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.1661 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.495 -DE/DX = 0.0 ! ! A3 A(3,1,9) 116.3389 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.6779 -DE/DX = 0.0 ! ! A5 A(1,2,10) 122.0066 -DE/DX = 0.0 ! ! A6 A(6,2,10) 117.3155 -DE/DX = 0.0 ! ! A7 A(1,3,4) 117.156 -DE/DX = 0.0 ! ! A8 A(1,3,7) 120.0987 -DE/DX = 0.0 ! ! A9 A(4,3,7) 122.7454 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1563 -DE/DX = 0.0 ! ! A11 A(3,4,8) 122.7454 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.0983 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1659 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.339 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4951 -DE/DX = 0.0 ! ! A16 A(2,6,5) 120.6778 -DE/DX = 0.0 ! ! A17 A(2,6,11) 117.3154 -DE/DX = 0.0 ! ! A18 A(5,6,11) 122.0067 -DE/DX = 0.0 ! ! A19 A(3,7,15) 123.382 -DE/DX = 0.0 ! ! A20 A(3,7,16) 123.6822 -DE/DX = 0.0 ! ! A21 A(15,7,16) 112.9358 -DE/DX = 0.0 ! ! A22 A(4,8,13) 123.6833 -DE/DX = 0.0 ! ! A23 A(4,8,14) 123.3832 -DE/DX = 0.0 ! ! A24 A(13,8,14) 112.9335 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) -0.003 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) 179.9969 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) -180.0003 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 0.0326 -DE/DX = 0.0 ! ! D6 D(2,1,3,7) -179.9634 -DE/DX = 0.0 ! ! D7 D(9,1,3,4) -179.97 -DE/DX = 0.0 ! ! D8 D(9,1,3,7) 0.034 -DE/DX = 0.0 ! ! D9 D(1,2,6,5) -0.0136 -DE/DX = 0.0 ! ! D10 D(1,2,6,11) 179.9869 -DE/DX = 0.0 ! ! D11 D(10,2,6,5) 179.9864 -DE/DX = 0.0 ! ! D12 D(10,2,6,11) -0.013 -DE/DX = 0.0 ! ! D13 D(1,3,4,5) -0.0449 -DE/DX = 0.0 ! ! D14 D(1,3,4,8) 179.9508 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) 179.951 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) -0.0533 -DE/DX = 0.0 ! ! D17 D(1,3,7,15) -0.0039 -DE/DX = 0.0 ! ! D18 D(1,3,7,16) 179.9947 -DE/DX = 0.0 ! ! D19 D(4,3,7,15) 180.0003 -DE/DX = 0.0 ! ! D20 D(4,3,7,16) -0.0011 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.031 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -179.9719 -DE/DX = 0.0 ! ! D23 D(8,4,5,6) -179.9648 -DE/DX = 0.0 ! ! D24 D(8,4,5,12) 0.0322 -DE/DX = 0.0 ! ! D25 D(3,4,8,13) -0.0009 -DE/DX = 0.0 ! ! D26 D(3,4,8,14) 179.9997 -DE/DX = 0.0 ! ! D27 D(5,4,8,13) 179.9947 -DE/DX = 0.0 ! ! D28 D(5,4,8,14) -0.0047 -DE/DX = 0.0 ! ! D29 D(4,5,6,2) -0.0014 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 179.998 -DE/DX = 0.0 ! ! D31 D(12,5,6,2) -179.9984 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 06 11:54:13 2017.