Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11188. 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 28-Jan-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_DIENEMINI2.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 1.84887 -0.72902 0.00009 C 0.71433 -1.41625 -0.23256 C -0.62026 -0.74372 -0.00004 C -0.62055 0.74383 -0.00003 C 0.71394 1.41627 0.23254 C 1.84872 0.72929 -0.00007 H 2.79655 -1.22854 0.19454 H 0.69908 -2.50619 -0.23556 H 0.69879 2.50576 0.23553 H 2.79636 1.22878 -0.19443 C -1.75032 -1.47072 -0.00015 H -1.762 -2.55021 -0.00012 H -2.74028 -1.03901 -0.00023 C -1.75059 1.47047 0.00016 H -2.7399 1.03864 0.00037 H -1.76169 2.54992 0.00026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 estimate D2E/DX2 ! ! R2 R(1,6) 1.4583 estimate D2E/DX2 ! ! R3 R(1,7) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.5124 estimate D2E/DX2 ! ! R5 R(2,8) 1.0901 estimate D2E/DX2 ! ! R6 R(3,4) 1.4875 estimate D2E/DX2 ! ! R7 R(3,11) 1.3437 estimate D2E/DX2 ! ! R8 R(4,5) 1.5123 estimate D2E/DX2 ! ! R9 R(4,14) 1.3435 estimate D2E/DX2 ! ! R10 R(5,6) 1.3468 estimate D2E/DX2 ! ! R11 R(5,9) 1.0896 estimate D2E/DX2 ! ! R12 R(6,10) 1.0887 estimate D2E/DX2 ! ! R13 R(11,12) 1.0795 estimate D2E/DX2 ! ! R14 R(11,13) 1.08 estimate D2E/DX2 ! ! R15 R(14,15) 1.0794 estimate D2E/DX2 ! ! R16 R(14,16) 1.0795 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6773 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.0062 estimate D2E/DX2 ! ! A3 A(6,1,7) 117.3165 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.3352 estimate D2E/DX2 ! ! A5 A(1,2,8) 121.5014 estimate D2E/DX2 ! ! A6 A(3,2,8) 115.6387 estimate D2E/DX2 ! ! A7 A(2,3,4) 116.4129 estimate D2E/DX2 ! ! A8 A(2,3,11) 120.0998 estimate D2E/DX2 ! ! A9 A(4,3,11) 122.7431 estimate D2E/DX2 ! ! A10 A(3,4,5) 116.3892 estimate D2E/DX2 ! ! A11 A(3,4,14) 122.7529 estimate D2E/DX2 ! ! A12 A(5,4,14) 120.1128 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.3501 estimate D2E/DX2 ! ! A14 A(4,5,9) 115.642 estimate D2E/DX2 ! ! A15 A(6,5,9) 121.4823 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.6748 estimate D2E/DX2 ! ! A17 A(1,6,10) 117.3047 estimate D2E/DX2 ! ! A18 A(5,6,10) 122.0205 estimate D2E/DX2 ! ! A19 A(3,11,12) 123.3739 estimate D2E/DX2 ! ! A20 A(3,11,13) 123.6842 estimate D2E/DX2 ! ! A21 A(12,11,13) 112.9419 estimate D2E/DX2 ! ! A22 A(4,14,15) 123.6771 estimate D2E/DX2 ! ! A23 A(4,14,16) 123.3305 estimate D2E/DX2 ! ! A24 A(15,14,16) 112.9924 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -22.0973 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9983 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 157.9014 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0004 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 23.18 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -156.8218 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -156.8187 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 23.1794 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 21.1694 estimate D2E/DX2 ! ! D10 D(1,2,3,11) -168.4429 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.673 estimate D2E/DX2 ! ! D12 D(8,2,3,11) -9.2852 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -19.7692 estimate D2E/DX2 ! ! D14 D(2,3,4,14) 170.1256 estimate D2E/DX2 ! ! D15 D(11,3,4,5) 170.1205 estimate D2E/DX2 ! ! D16 D(11,3,4,14) 0.0154 estimate D2E/DX2 ! ! D17 D(2,3,11,12) 10.2444 estimate D2E/DX2 ! ! D18 D(2,3,11,13) -169.7595 estimate D2E/DX2 ! ! D19 D(4,3,11,12) -179.9972 estimate D2E/DX2 ! ! D20 D(4,3,11,13) -0.0012 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 21.1705 estimate D2E/DX2 ! ! D22 D(3,4,5,9) -179.679 estimate D2E/DX2 ! ! D23 D(14,4,5,6) -168.4468 estimate D2E/DX2 ! ! D24 D(14,4,5,9) -9.2964 estimate D2E/DX2 ! ! D25 D(3,4,14,15) 0.0029 estimate D2E/DX2 ! ! D26 D(3,4,14,16) 179.9944 estimate D2E/DX2 ! ! D27 D(5,4,14,15) -169.7467 estimate D2E/DX2 ! ! D28 D(5,4,14,16) 10.2448 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -22.1027 estimate D2E/DX2 ! ! D30 D(4,5,6,10) 157.8992 estimate D2E/DX2 ! ! D31 D(9,5,6,1) 179.9986 estimate D2E/DX2 ! ! D32 D(9,5,6,10) 0.0005 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 1.848874 -0.729016 0.000091 2 6 0 0.714328 -1.416248 -0.232558 3 6 0 -0.620257 -0.743720 -0.000038 4 6 0 -0.620548 0.743829 -0.000032 5 6 0 0.713944 1.416269 0.232544 6 6 0 1.848724 0.729289 -0.000069 7 1 0 2.796545 -1.228538 0.194537 8 1 0 0.699076 -2.506193 -0.235561 9 1 0 0.698794 2.505759 0.235533 10 1 0 2.796361 1.228780 -0.194429 11 6 0 -1.750321 -1.470722 -0.000154 12 1 0 -1.761995 -2.550206 -0.000116 13 1 0 -2.740281 -1.039012 -0.000233 14 6 0 -1.750594 1.470466 0.000162 15 1 0 -2.739895 1.038636 0.000373 16 1 0 -1.761689 2.549924 0.000257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346702 0.000000 3 C 2.469175 1.512441 0.000000 4 C 2.875294 2.549882 1.487549 0.000000 5 C 2.438103 2.870448 2.549459 1.512328 0.000000 6 C 1.458305 2.438080 2.875000 2.469315 1.346765 7 H 1.088766 2.133840 3.456508 3.950268 3.366552 8 H 2.129772 1.090056 2.214141 3.515612 3.950323 9 H 3.441204 3.949872 3.514898 2.213719 1.089600 10 H 2.183697 3.366375 3.949914 3.456622 2.133991 11 C 3.674824 2.476182 1.343717 2.486086 3.802824 12 H 4.044145 2.733508 2.137044 3.486197 4.681595 13 H 4.599613 3.482902 2.140490 2.769800 4.244321 14 C 4.218281 3.803041 2.486017 1.343505 2.476063 15 H 4.917458 4.244098 2.769415 2.139753 3.482171 16 H 4.877255 4.681387 3.485822 2.136395 2.732744 6 7 8 9 10 6 C 0.000000 7 H 2.183878 0.000000 8 H 3.441728 2.493345 0.000000 9 H 2.129247 4.283365 5.034044 0.000000 10 H 1.088707 2.487911 4.283727 2.493056 0.000000 11 C 4.218196 4.557472 2.669674 4.676122 5.291254 12 H 4.877743 4.750262 2.472699 5.627948 5.924280 13 H 4.917912 5.543492 3.746622 4.944515 5.986234 14 C 3.674838 5.291397 4.676566 2.669594 4.557529 15 H 4.599035 5.985812 4.944492 3.745976 5.542944 16 H 4.043488 5.923852 5.628081 2.472101 4.749647 11 12 13 14 15 11 C 0.000000 12 H 1.079547 0.000000 13 H 1.079997 1.800209 0.000000 14 C 2.941188 4.020688 2.697584 0.000000 15 H 2.697431 3.719688 2.077648 1.079441 0.000000 16 H 4.020662 5.100130 3.719960 1.079515 1.800244 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.843665 0.728097 0.036500 2 6 0 -0.709123 1.426092 -0.161548 3 6 0 0.625466 0.742797 0.037095 4 6 0 0.625761 -0.742897 -0.037177 5 6 0 -0.708728 -1.426116 0.161538 6 6 0 -1.843511 -0.728381 -0.036477 7 1 0 -2.791337 1.217283 0.255650 8 1 0 -0.693873 2.514828 -0.110123 9 1 0 -0.693575 -2.514396 0.110121 10 1 0 -2.791147 -1.217547 -0.255532 11 6 0 1.755528 1.468901 0.073275 12 1 0 1.767198 2.547037 0.127215 13 1 0 2.745489 1.037737 0.051636 14 6 0 1.755809 -1.468634 -0.073271 15 1 0 2.745109 -1.037350 -0.051502 16 1 0 1.766908 -2.546750 -0.127077 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1875308 2.3382783 1.3561336 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 186.2177204406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105399914206 A.U. after 14 cycles NFock= 13 Conv=0.68D-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 -- -1.07961 -1.00787 -0.97979 -0.89938 -0.82758 Alpha occ. eigenvalues -- -0.76213 -0.71002 -0.62309 -0.59884 -0.59322 Alpha occ. eigenvalues -- -0.52836 -0.51911 -0.50576 -0.48466 -0.47712 Alpha occ. eigenvalues -- -0.45240 -0.42380 -0.38925 -0.38569 -0.31894 Alpha virt. eigenvalues -- -0.02261 0.03780 0.03919 0.09292 0.14172 Alpha virt. eigenvalues -- 0.14355 0.15455 0.16635 0.19314 0.20096 Alpha virt. eigenvalues -- 0.20192 0.21411 0.21780 0.22018 0.22175 Alpha virt. eigenvalues -- 0.22462 0.22621 0.23017 0.23105 0.24290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139394 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165784 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.935895 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.935835 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165879 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139225 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 0.852750 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850758 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850831 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852763 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.371812 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842895 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 0.840738 0.000000 0.000000 0.000000 14 C 0.000000 4.371810 0.000000 0.000000 15 H 0.000000 0.000000 0.840760 0.000000 16 H 0.000000 0.000000 0.000000 0.842870 Mulliken charges: 1 1 C -0.139394 2 C -0.165784 3 C 0.064105 4 C 0.064165 5 C -0.165879 6 C -0.139225 7 H 0.147250 8 H 0.149242 9 H 0.149169 10 H 0.147237 11 C -0.371812 12 H 0.157105 13 H 0.159262 14 C -0.371810 15 H 0.159240 16 H 0.157130 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007856 2 C -0.016542 3 C 0.064105 4 C 0.064165 5 C -0.016710 6 C 0.008012 11 C -0.055444 14 C -0.055440 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3090 Y= 0.0011 Z= 0.0001 Tot= 0.3090 N-N= 1.862177204406D+02 E-N=-3.223419748142D+02 KE=-2.474942263008D+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 -0.000211112 -0.001775010 -0.010658606 2 6 -0.019423008 0.006982910 0.040785616 3 6 0.014148346 -0.005972023 -0.034930904 4 6 0.014430193 0.005680696 0.034925714 5 6 -0.019268349 -0.007122367 -0.040799982 6 6 -0.000275458 0.001722723 0.010672475 7 1 0.001815660 0.000293535 -0.006829903 8 1 -0.000965010 0.001590746 -0.006887325 9 1 -0.000981429 -0.001345504 0.006897490 10 1 0.001824180 -0.000257804 0.006827223 11 6 0.004366051 0.000027176 0.002143635 12 1 0.000118998 0.000123255 -0.001459103 13 1 0.000114255 0.000054882 0.003988728 14 6 0.004427658 0.000185808 -0.002132698 15 1 -0.000166840 -0.000116916 -0.003997088 16 1 0.000045866 -0.000072107 0.001454729 ------------------------------------------------------------------- Cartesian Forces: Max 0.040799982 RMS 0.012592600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022969658 RMS 0.005044351 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 --- 0.00873 0.01177 0.01525 0.01779 0.01810 Eigenvalues --- 0.02054 0.02139 0.02273 0.02420 0.02833 Eigenvalues --- 0.02833 0.02836 0.02836 0.14904 0.14969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20693 0.21129 0.23774 0.24507 Eigenvalues --- 0.24718 0.30294 0.30770 0.32960 0.34806 Eigenvalues --- 0.34859 0.34956 0.34963 0.35995 0.36049 Eigenvalues --- 0.36053 0.36062 0.36487 0.53163 0.54587 Eigenvalues --- 0.56380 0.56427 RFO step: Lambda=-2.05201714D-02 EMin= 8.73157583D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04203145 RMS(Int)= 0.00323202 Iteration 2 RMS(Cart)= 0.00401693 RMS(Int)= 0.00237379 Iteration 3 RMS(Cart)= 0.00000570 RMS(Int)= 0.00237378 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00237378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54490 -0.00160 0.00000 -0.00225 -0.00238 2.54252 R2 2.75580 0.00031 0.00000 0.00174 0.00150 2.75730 R3 2.05747 0.00023 0.00000 0.00061 0.00061 2.05808 R4 2.85810 -0.02297 0.00000 -0.07008 -0.06996 2.78814 R5 2.05991 -0.00156 0.00000 -0.00423 -0.00423 2.05568 R6 2.81106 -0.00164 0.00000 -0.00562 -0.00537 2.80569 R7 2.53926 -0.00398 0.00000 -0.00681 -0.00681 2.53245 R8 2.85789 -0.02287 0.00000 -0.06974 -0.06963 2.78826 R9 2.53886 -0.00362 0.00000 -0.00620 -0.00620 2.53266 R10 2.54502 -0.00165 0.00000 -0.00234 -0.00247 2.54255 R11 2.05905 -0.00131 0.00000 -0.00356 -0.00356 2.05549 R12 2.05736 0.00025 0.00000 0.00068 0.00068 2.05803 R13 2.04005 -0.00012 0.00000 -0.00033 -0.00033 2.03972 R14 2.04090 -0.00008 0.00000 -0.00022 -0.00022 2.04068 R15 2.03985 0.00020 0.00000 0.00052 0.00052 2.04037 R16 2.03999 -0.00007 0.00000 -0.00019 -0.00019 2.03980 A1 2.10622 -0.00285 0.00000 -0.00031 -0.00209 2.10413 A2 2.12941 0.00189 0.00000 0.00271 0.00359 2.13300 A3 2.04756 0.00097 0.00000 -0.00240 -0.00154 2.04602 A4 2.08279 0.00309 0.00000 0.03803 0.03068 2.11347 A5 2.12060 0.00078 0.00000 0.02353 0.01709 2.13769 A6 2.01828 -0.00115 0.00000 0.00888 0.00229 2.02056 A7 2.03179 0.00195 0.00000 0.01828 0.01427 2.04606 A8 2.09614 -0.00245 0.00000 -0.00542 -0.00819 2.08795 A9 2.14227 0.00135 0.00000 0.00927 0.00660 2.14887 A10 2.03138 0.00200 0.00000 0.01848 0.01446 2.04584 A11 2.14244 0.00132 0.00000 0.00916 0.00649 2.14893 A12 2.09636 -0.00247 0.00000 -0.00549 -0.00825 2.08811 A13 2.08305 0.00304 0.00000 0.03784 0.03049 2.11355 A14 2.01833 -0.00114 0.00000 0.00893 0.00233 2.02066 A15 2.12027 0.00081 0.00000 0.02370 0.01726 2.13753 A16 2.10617 -0.00284 0.00000 -0.00028 -0.00205 2.10412 A17 2.04735 0.00099 0.00000 -0.00226 -0.00140 2.04595 A18 2.12966 0.00185 0.00000 0.00253 0.00342 2.13308 A19 2.15328 -0.00009 0.00000 -0.00052 -0.00077 2.15252 A20 2.15870 -0.00005 0.00000 -0.00028 -0.00053 2.15817 A21 1.97121 0.00015 0.00000 0.00080 0.00056 1.97177 A22 2.15857 -0.00002 0.00000 -0.00013 -0.00038 2.15819 A23 2.15252 -0.00003 0.00000 -0.00018 -0.00043 2.15210 A24 1.97209 0.00006 0.00000 0.00032 0.00008 1.97217 D1 -0.38567 0.00576 0.00000 0.15229 0.15422 -0.23145 D2 -3.14156 -0.00218 0.00000 -0.06158 -0.06251 3.07911 D3 2.75590 0.00479 0.00000 0.14236 0.14492 2.90082 D4 0.00001 -0.00315 0.00000 -0.07150 -0.07180 -0.07180 D5 0.40457 -0.00698 0.00000 -0.15223 -0.15010 0.25447 D6 -2.73706 -0.00605 0.00000 -0.14270 -0.14120 -2.87826 D7 -2.73700 -0.00605 0.00000 -0.14276 -0.14126 -2.87826 D8 0.40456 -0.00512 0.00000 -0.13323 -0.13236 0.27220 D9 0.36947 -0.00693 0.00000 -0.17813 -0.17914 0.19034 D10 -2.93988 -0.00133 0.00000 -0.03544 -0.03718 -2.97707 D11 -3.13588 0.00091 0.00000 0.02626 0.02644 -3.10945 D12 -0.16206 0.00651 0.00000 0.16895 0.16839 0.00634 D13 -0.34504 0.00705 0.00000 0.18618 0.18510 -0.15994 D14 2.96925 0.00169 0.00000 0.04088 0.03927 3.00852 D15 2.96916 0.00169 0.00000 0.04088 0.03928 3.00844 D16 0.00027 -0.00367 0.00000 -0.10441 -0.10655 -0.10628 D17 0.17880 -0.00424 0.00000 -0.10184 -0.10112 0.07768 D18 -2.96286 -0.00638 0.00000 -0.14572 -0.14500 -3.10786 D19 -3.14154 0.00175 0.00000 0.05095 0.05023 -3.09132 D20 -0.00002 -0.00039 0.00000 0.00706 0.00635 0.00633 D21 0.36950 -0.00693 0.00000 -0.17816 -0.17918 0.19032 D22 -3.13599 0.00092 0.00000 0.02637 0.02653 -3.10946 D23 -2.93995 -0.00133 0.00000 -0.03548 -0.03721 -2.97717 D24 -0.16225 0.00651 0.00000 0.16905 0.16850 0.00624 D25 0.00005 -0.00039 0.00000 0.00703 0.00631 0.00636 D26 3.14149 0.00176 0.00000 0.05107 0.05034 -3.09135 D27 -2.96264 -0.00639 0.00000 -0.14584 -0.14511 -3.10775 D28 0.17881 -0.00424 0.00000 -0.10179 -0.10107 0.07773 D29 -0.38577 0.00577 0.00000 0.15239 0.15432 -0.23145 D30 2.75586 0.00479 0.00000 0.14240 0.14496 2.90082 D31 3.14157 -0.00217 0.00000 -0.06154 -0.06248 3.07908 D32 0.00001 -0.00315 0.00000 -0.07153 -0.07184 -0.07183 Item Value Threshold Converged? Maximum Force 0.022970 0.000450 NO RMS Force 0.005044 0.000300 NO Maximum Displacement 0.149343 0.001800 NO RMS Displacement 0.043337 0.001200 NO Predicted change in Energy=-1.497290D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.842277 -0.729443 -0.009435 2 6 0 0.693090 -1.411558 -0.165325 3 6 0 -0.614705 -0.741707 -0.031766 4 6 0 -0.614885 0.741641 0.031727 5 6 0 0.692946 1.411551 0.165324 6 6 0 1.842216 0.729533 0.009478 7 1 0 2.801747 -1.229365 0.115507 8 1 0 0.663298 -2.496335 -0.240974 9 1 0 0.663235 2.496227 0.240977 10 1 0 2.801662 1.229458 -0.115428 11 6 0 -1.735398 -1.475976 -0.003488 12 1 0 -1.737410 -2.555348 -0.004147 13 1 0 -2.726713 -1.052674 0.061737 14 6 0 -1.735811 1.475761 0.003515 15 1 0 -2.726910 1.052358 -0.061618 16 1 0 -1.737573 2.555173 0.004221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345442 0.000000 3 C 2.457113 1.475420 0.000000 4 C 2.864162 2.527032 1.484706 0.000000 5 C 2.436258 2.842406 2.526918 1.475483 0.000000 6 C 1.459099 2.436252 2.864037 2.457232 1.345458 7 H 1.089089 2.135063 3.454221 3.945282 3.379934 8 H 2.136705 1.087819 2.180775 3.491791 3.929062 9 H 3.443515 3.928964 3.491667 2.180814 1.087718 10 H 2.183792 3.379872 3.945130 3.454333 2.135103 11 C 3.654737 2.434726 1.340113 2.484877 3.776660 12 H 4.018471 2.691015 2.133196 3.483028 4.655281 13 H 4.580961 3.446071 2.136825 2.771332 4.216302 14 C 4.203070 3.776860 2.485012 1.340225 2.434988 15 H 4.904590 4.216401 2.771456 2.136798 3.446148 16 H 4.858417 4.655301 3.483037 2.133093 2.690957 6 7 8 9 10 6 C 0.000000 7 H 2.183855 0.000000 8 H 3.443661 2.511027 0.000000 9 H 2.136539 4.297559 5.015771 0.000000 10 H 1.089065 2.469644 4.297662 2.510897 0.000000 11 C 4.202828 4.545399 2.617493 4.646676 5.283637 12 H 4.858432 4.730380 2.413083 5.598357 5.911034 13 H 4.904499 5.531544 3.697021 4.911066 5.983515 14 C 3.655019 5.283907 4.646831 2.617854 4.545709 15 H 4.581068 5.983617 4.911099 3.697216 5.531670 16 H 4.018443 5.911052 5.598396 2.413174 4.730380 11 12 13 14 15 11 C 0.000000 12 H 1.079374 0.000000 13 H 1.079882 1.800303 0.000000 14 C 2.951745 4.031117 2.716295 0.000000 15 H 2.716422 3.741384 2.108643 1.079718 0.000000 16 H 4.031158 5.110529 3.741426 1.079414 1.800438 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.838401 0.729020 0.022048 2 6 0 -0.689259 1.417303 -0.104255 3 6 0 0.618580 0.742397 0.000268 4 6 0 0.618857 -0.742308 -0.000322 5 6 0 -0.688930 -1.417446 0.104235 6 6 0 -1.838245 -0.729413 -0.022028 7 1 0 -2.797903 1.223021 0.168452 8 1 0 -0.659538 2.504336 -0.133012 9 1 0 -0.659147 -2.504375 0.133001 10 1 0 -2.797659 -1.223543 -0.168395 11 6 0 1.739225 1.474835 0.060212 12 1 0 1.741167 2.553230 0.106141 13 1 0 2.730568 1.049177 0.107106 14 6 0 1.739831 -1.474453 -0.060195 15 1 0 2.730902 -1.048569 -0.106992 16 1 0 1.741664 -2.552891 -0.106078 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2005313 2.3774973 1.3678134 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 186.8354610023 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\xy3513\Desktop\computational\YXZ_EXP3_DIENEMINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000287 0.000003 -0.000024 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917615468074E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002355046 -0.000248264 -0.005701212 2 6 -0.002143704 0.000075461 0.015450638 3 6 0.002404916 0.000849653 -0.011215939 4 6 0.002370674 -0.000788228 0.011217965 5 6 -0.002168223 -0.000118420 -0.015461378 6 6 0.002326603 0.000227400 0.005702359 7 1 0.000502890 0.000142929 -0.004635390 8 1 0.001435551 -0.000778081 -0.001661486 9 1 0.001417421 0.000828566 0.001664663 10 1 0.000508107 -0.000130175 0.004635210 11 6 -0.003939132 -0.001495224 0.003446753 12 1 -0.000408429 -0.000253079 -0.002184448 13 1 -0.000226721 -0.000104697 0.000798635 14 6 -0.003707629 0.001466969 -0.003433501 15 1 -0.000291407 0.000088290 -0.000805207 16 1 -0.000435963 0.000236899 0.002182337 ------------------------------------------------------------------- Cartesian Forces: Max 0.015461378 RMS 0.004450561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004884098 RMS 0.001774319 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= -1.36D-02 DEPred=-1.50D-02 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 6.65D-01 DXNew= 5.0454D-01 1.9949D+00 Trust test= 9.11D-01 RLast= 6.65D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00812 0.01134 0.01424 0.01748 0.01824 Eigenvalues --- 0.01873 0.02097 0.02278 0.02412 0.02772 Eigenvalues --- 0.02835 0.02839 0.03080 0.15791 0.15900 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.21625 0.21703 0.24209 0.24993 Eigenvalues --- 0.25120 0.30284 0.31225 0.33019 0.34823 Eigenvalues --- 0.34907 0.34957 0.34965 0.35996 0.36050 Eigenvalues --- 0.36055 0.36063 0.36524 0.53083 0.54829 Eigenvalues --- 0.56404 0.57421 RFO step: Lambda=-4.06473166D-03 EMin= 8.11980552D-03 Quartic linear search produced a step of 0.45686. Iteration 1 RMS(Cart)= 0.04739305 RMS(Int)= 0.00296757 Iteration 2 RMS(Cart)= 0.00251188 RMS(Int)= 0.00239066 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00239066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00239066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54252 0.00171 -0.00109 0.00572 0.00414 2.54666 R2 2.75730 0.00027 0.00069 0.00137 0.00104 2.75834 R3 2.05808 -0.00015 0.00028 -0.00086 -0.00058 2.05750 R4 2.78814 0.00154 -0.03196 0.03324 0.00171 2.78985 R5 2.05568 0.00085 -0.00193 0.00507 0.00314 2.05882 R6 2.80569 0.00168 -0.00245 0.00799 0.00655 2.81224 R7 2.53245 0.00488 -0.00311 0.01479 0.01168 2.54413 R8 2.78826 0.00148 -0.03181 0.03284 0.00146 2.78972 R9 2.53266 0.00473 -0.00283 0.01418 0.01134 2.54400 R10 2.54255 0.00170 -0.00113 0.00571 0.00409 2.54664 R11 2.05549 0.00090 -0.00162 0.00501 0.00338 2.05887 R12 2.05803 -0.00014 0.00031 -0.00084 -0.00053 2.05751 R13 2.03972 0.00026 -0.00015 0.00112 0.00097 2.04069 R14 2.04068 0.00022 -0.00010 0.00092 0.00083 2.04151 R15 2.04037 0.00028 0.00024 0.00090 0.00114 2.04151 R16 2.03980 0.00024 -0.00009 0.00101 0.00092 2.04072 A1 2.10413 -0.00039 -0.00095 0.00732 0.00241 2.10654 A2 2.13300 0.00022 0.00164 -0.00452 -0.00093 2.13207 A3 2.04602 0.00017 -0.00070 -0.00291 -0.00177 2.04426 A4 2.11347 0.00162 0.01402 0.01176 0.01676 2.13023 A5 2.13769 -0.00213 0.00781 -0.01705 -0.01491 2.12278 A6 2.02056 0.00096 0.00105 0.01422 0.00961 2.03017 A7 2.04606 -0.00068 0.00652 -0.00542 -0.00159 2.04447 A8 2.08795 0.00190 -0.00374 0.01397 0.00879 2.09675 A9 2.14887 -0.00118 0.00301 -0.00880 -0.00725 2.14161 A10 2.04584 -0.00064 0.00661 -0.00523 -0.00131 2.04453 A11 2.14893 -0.00119 0.00296 -0.00880 -0.00731 2.14162 A12 2.08811 0.00186 -0.00377 0.01378 0.00857 2.09668 A13 2.11355 0.00162 0.01393 0.01177 0.01669 2.13024 A14 2.02066 0.00094 0.00106 0.01408 0.00949 2.03015 A15 2.13753 -0.00211 0.00789 -0.01694 -0.01473 2.12280 A16 2.10412 -0.00039 -0.00094 0.00734 0.00245 2.10657 A17 2.04595 0.00018 -0.00064 -0.00291 -0.00170 2.04426 A18 2.13308 0.00021 0.00156 -0.00455 -0.00104 2.13204 A19 2.15252 0.00037 -0.00035 0.00422 0.00331 2.15583 A20 2.15817 0.00001 -0.00024 0.00097 0.00017 2.15835 A21 1.97177 -0.00034 0.00026 -0.00255 -0.00285 1.96892 A22 2.15819 0.00001 -0.00017 0.00087 0.00014 2.15833 A23 2.15210 0.00040 -0.00020 0.00435 0.00359 2.15569 A24 1.97217 -0.00037 0.00004 -0.00257 -0.00309 1.96907 D1 -0.23145 0.00333 0.07046 0.09505 0.16693 -0.06453 D2 3.07911 -0.00009 -0.02856 0.02833 0.00051 3.07962 D3 2.90082 0.00271 0.06621 0.08019 0.14835 3.04918 D4 -0.07180 -0.00071 -0.03280 0.01347 -0.01806 -0.08986 D5 0.25447 -0.00410 -0.06858 -0.12664 -0.19271 0.06176 D6 -2.87826 -0.00351 -0.06451 -0.11251 -0.17505 -3.05331 D7 -2.87826 -0.00351 -0.06454 -0.11250 -0.17505 -3.05331 D8 0.27220 -0.00292 -0.06047 -0.09837 -0.15739 0.11481 D9 0.19034 -0.00253 -0.08184 -0.03846 -0.12134 0.06899 D10 -2.97707 -0.00104 -0.01699 -0.04914 -0.06752 -3.04459 D11 -3.10945 0.00038 0.01208 0.02110 0.03442 -3.07503 D12 0.00634 0.00187 0.07693 0.01042 0.08824 0.09458 D13 -0.15994 0.00219 0.08457 0.00929 0.09270 -0.06724 D14 3.00852 0.00060 0.01794 0.01998 0.03707 3.04560 D15 3.00844 0.00060 0.01794 0.02000 0.03712 3.04557 D16 -0.10628 -0.00099 -0.04868 0.03069 -0.01850 -0.12479 D17 0.07768 -0.00267 -0.04620 -0.06120 -0.10697 -0.02929 D18 -3.10786 -0.00146 -0.06624 0.01836 -0.04746 3.12787 D19 -3.09132 -0.00108 0.02295 -0.07246 -0.04994 -3.14126 D20 0.00633 0.00013 0.00290 0.00710 0.00957 0.01590 D21 0.19032 -0.00253 -0.08186 -0.03839 -0.12130 0.06901 D22 -3.10946 0.00039 0.01212 0.02108 0.03441 -3.07505 D23 -2.97717 -0.00104 -0.01700 -0.04904 -0.06743 -3.04460 D24 0.00624 0.00187 0.07698 0.01043 0.08828 0.09452 D25 0.00636 0.00013 0.00288 0.00710 0.00954 0.01590 D26 -3.09135 -0.00108 0.02300 -0.07242 -0.04985 -3.14120 D27 -3.10775 -0.00146 -0.06629 0.01832 -0.04754 3.12790 D28 0.07773 -0.00267 -0.04618 -0.06119 -0.10693 -0.02920 D29 -0.23145 0.00334 0.07050 0.09499 0.16691 -0.06454 D30 2.90082 0.00271 0.06623 0.08015 0.14834 3.04916 D31 3.07908 -0.00008 -0.02855 0.02840 0.00057 3.07965 D32 -0.07183 -0.00071 -0.03282 0.01357 -0.01800 -0.08983 Item Value Threshold Converged? Maximum Force 0.004884 0.000450 NO RMS Force 0.001774 0.000300 NO Maximum Displacement 0.218118 0.001800 NO RMS Displacement 0.046964 0.001200 NO Predicted change in Energy=-3.954250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.854062 -0.729031 -0.032998 2 6 0 0.695851 -1.414736 -0.099851 3 6 0 -0.617208 -0.743592 -0.029246 4 6 0 -0.617247 0.743430 0.029278 5 6 0 0.695674 1.414691 0.099888 6 6 0 1.853958 0.729126 0.033025 7 1 0 2.821515 -1.227419 0.000084 8 1 0 0.679117 -2.498804 -0.206994 9 1 0 0.678790 2.498789 0.207008 10 1 0 2.821341 1.227653 -0.000060 11 6 0 -1.747835 -1.473268 0.012742 12 1 0 -1.763106 -2.552262 -0.028465 13 1 0 -2.736484 -1.042560 0.077184 14 6 0 -1.747855 1.473014 -0.012680 15 1 0 -2.736478 1.042243 -0.077099 16 1 0 -1.763027 2.552023 0.028489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347632 0.000000 3 C 2.471316 1.476327 0.000000 4 C 2.877392 2.529542 1.488174 0.000000 5 C 2.440300 2.836468 2.529530 1.476258 0.000000 6 C 1.459651 2.440289 2.877402 2.471249 1.347624 7 H 1.088784 2.136240 3.472717 3.963607 3.392625 8 H 2.131400 1.089478 2.189251 3.499781 3.925543 9 H 3.443500 3.925574 3.499781 2.189197 1.089509 10 H 2.182963 3.392622 3.963620 3.472638 2.136219 11 C 3.678266 2.446979 1.346294 2.488424 3.783998 12 H 4.050690 2.710263 2.141113 3.489687 4.668917 13 H 4.602559 3.456989 2.142904 2.771863 4.221174 14 C 4.221756 3.783966 2.488369 1.346227 2.446816 15 H 4.920611 4.221154 2.771787 2.142836 3.456835 16 H 4.883894 4.668803 3.489601 2.140985 2.709951 6 7 8 9 10 6 C 0.000000 7 H 2.182961 0.000000 8 H 3.443456 2.499834 0.000000 9 H 2.131431 4.303338 5.014712 0.000000 10 H 1.088785 2.455072 4.303304 2.499838 0.000000 11 C 4.221832 4.575977 2.643881 4.658700 5.307778 12 H 4.884100 4.772292 2.449323 5.615284 5.941861 13 H 4.920668 5.561607 3.723940 4.921596 6.004103 14 C 3.678113 5.307697 4.658679 2.643688 4.575796 15 H 4.602420 6.004049 4.921603 3.723748 5.561444 16 H 4.050377 5.941634 5.615190 2.448912 4.771917 11 12 13 14 15 11 C 0.000000 12 H 1.079888 0.000000 13 H 1.080318 1.799396 0.000000 14 C 2.946392 4.025335 2.704362 0.000000 15 H 2.704308 3.724283 2.090504 1.080318 0.000000 16 H 4.025350 5.104602 3.724381 1.079900 1.799497 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850102 0.729841 -0.009335 2 6 0 -0.691829 1.417249 -0.053911 3 6 0 0.621170 0.744049 -0.005129 4 6 0 0.621074 -0.744090 0.005116 5 6 0 -0.691908 -1.417169 0.053917 6 6 0 -1.850130 -0.729691 0.009341 7 1 0 -2.817510 1.226980 0.039907 8 1 0 -0.674997 2.504221 -0.125824 9 1 0 -0.675121 -2.504174 0.125805 10 1 0 -2.817558 -1.226795 -0.039896 11 6 0 1.751863 1.471876 0.060506 12 1 0 1.767231 2.551637 0.054330 13 1 0 2.740472 1.039215 0.110933 14 6 0 1.751616 -1.472030 -0.060500 15 1 0 2.740277 -1.039485 -0.110914 16 1 0 1.766690 -2.551808 -0.054363 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2092842 2.3497165 1.3581715 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 186.5318558918 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\xy3513\Desktop\computational\YXZ_EXP3_DIENEMINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 -0.000002 0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.878854055808E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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 -0.001287757 0.000419604 0.000408161 2 6 -0.000936360 0.001861513 -0.000214651 3 6 -0.001232445 -0.001878228 0.000689410 4 6 -0.001208372 0.001805666 -0.000684416 5 6 -0.000898140 -0.001832701 0.000213757 6 6 -0.001270602 -0.000418427 -0.000407125 7 1 -0.000158754 -0.000106640 -0.002369372 8 1 0.000017930 -0.000166128 0.001500027 9 1 0.000024590 0.000154045 -0.001499638 10 1 -0.000156919 0.000105280 0.002369264 11 6 0.002804777 0.001902538 -0.001709053 12 1 0.000387462 0.000403504 0.000291257 13 1 0.000407781 0.000049092 0.000500890 14 6 0.002734024 -0.001854827 0.001702129 15 1 0.000402755 -0.000040258 -0.000500573 16 1 0.000370031 -0.000404033 -0.000290066 ------------------------------------------------------------------- Cartesian Forces: Max 0.002804777 RMS 0.001198551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004328374 RMS 0.000998924 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -3.88D-03 DEPred=-3.95D-03 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 5.71D-01 DXNew= 8.4853D-01 1.7134D+00 Trust test= 9.80D-01 RLast= 5.71D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00796 0.01127 0.01261 0.01652 0.01735 Eigenvalues --- 0.01756 0.02064 0.02411 0.02653 0.02835 Eigenvalues --- 0.02835 0.02902 0.03055 0.15995 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16113 0.21982 0.22096 0.24392 0.24991 Eigenvalues --- 0.25104 0.30280 0.31563 0.33123 0.34824 Eigenvalues --- 0.34917 0.34957 0.34964 0.35998 0.36051 Eigenvalues --- 0.36058 0.36077 0.36638 0.53063 0.54977 Eigenvalues --- 0.56404 0.59866 RFO step: Lambda=-8.20428695D-04 EMin= 7.96377109D-03 Quartic linear search produced a step of 0.14128. Iteration 1 RMS(Cart)= 0.02576322 RMS(Int)= 0.00056845 Iteration 2 RMS(Cart)= 0.00061951 RMS(Int)= 0.00029759 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00029759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54666 -0.00165 0.00058 -0.00334 -0.00289 2.54376 R2 2.75834 -0.00098 0.00015 -0.00293 -0.00305 2.75529 R3 2.05750 -0.00016 -0.00008 -0.00052 -0.00060 2.05690 R4 2.78985 -0.00256 0.00024 -0.01175 -0.01139 2.77846 R5 2.05882 0.00002 0.00044 -0.00003 0.00041 2.05923 R6 2.81224 -0.00146 0.00093 -0.00494 -0.00374 2.80850 R7 2.54413 -0.00433 0.00165 -0.00871 -0.00706 2.53707 R8 2.78972 -0.00251 0.00021 -0.01153 -0.01120 2.77852 R9 2.54400 -0.00422 0.00160 -0.00847 -0.00686 2.53714 R10 2.54664 -0.00164 0.00058 -0.00332 -0.00288 2.54376 R11 2.05887 0.00001 0.00048 -0.00004 0.00043 2.05931 R12 2.05751 -0.00016 -0.00007 -0.00051 -0.00059 2.05692 R13 2.04069 -0.00042 0.00014 -0.00131 -0.00117 2.03952 R14 2.04151 -0.00032 0.00012 -0.00101 -0.00089 2.04061 R15 2.04151 -0.00032 0.00016 -0.00097 -0.00081 2.04069 R16 2.04072 -0.00042 0.00013 -0.00131 -0.00118 2.03954 A1 2.10654 -0.00008 0.00034 -0.00047 -0.00111 2.10543 A2 2.13207 -0.00026 -0.00013 -0.00161 -0.00128 2.13079 A3 2.04426 0.00035 -0.00025 0.00238 0.00258 2.04684 A4 2.13023 -0.00003 0.00237 0.00053 0.00179 2.13202 A5 2.12278 0.00000 -0.00211 -0.00028 -0.00263 2.12015 A6 2.03017 0.00003 0.00136 -0.00028 0.00083 2.03100 A7 2.04447 0.00015 -0.00022 0.00072 0.00027 2.04474 A8 2.09675 -0.00024 0.00124 -0.00106 0.00017 2.09692 A9 2.14161 0.00010 -0.00102 0.00080 -0.00023 2.14138 A10 2.04453 0.00012 -0.00019 0.00065 0.00024 2.04477 A11 2.14162 0.00010 -0.00103 0.00078 -0.00026 2.14136 A12 2.09668 -0.00022 0.00121 -0.00097 0.00023 2.09692 A13 2.13024 -0.00004 0.00236 0.00051 0.00176 2.13199 A14 2.03015 0.00004 0.00134 -0.00023 0.00087 2.03101 A15 2.12280 -0.00001 -0.00208 -0.00031 -0.00264 2.12016 A16 2.10657 -0.00009 0.00035 -0.00051 -0.00114 2.10543 A17 2.04426 0.00035 -0.00024 0.00239 0.00260 2.04686 A18 2.13204 -0.00025 -0.00015 -0.00158 -0.00127 2.13078 A19 2.15583 -0.00035 0.00047 -0.00234 -0.00198 2.15385 A20 2.15835 -0.00003 0.00002 -0.00017 -0.00025 2.15810 A21 1.96892 0.00039 -0.00040 0.00282 0.00231 1.97124 A22 2.15833 -0.00003 0.00002 -0.00015 -0.00023 2.15810 A23 2.15569 -0.00033 0.00051 -0.00221 -0.00180 2.15388 A24 1.96907 0.00037 -0.00044 0.00267 0.00213 1.97120 D1 -0.06453 0.00059 0.02358 0.02918 0.05287 -0.01166 D2 3.07962 0.00085 0.00007 0.04391 0.04414 3.12376 D3 3.04918 0.00081 0.02096 0.04236 0.06345 3.11263 D4 -0.08986 0.00107 -0.00255 0.05709 0.05473 -0.03513 D5 0.06176 -0.00087 -0.02723 -0.04509 -0.07206 -0.01030 D6 -3.05331 -0.00107 -0.02473 -0.05757 -0.08210 -3.13541 D7 -3.05331 -0.00107 -0.02473 -0.05757 -0.08209 -3.13540 D8 0.11481 -0.00127 -0.02224 -0.07005 -0.09214 0.02267 D9 0.06899 -0.00005 -0.01714 0.00068 -0.01657 0.05242 D10 -3.04459 -0.00022 -0.00954 -0.01732 -0.02697 -3.07156 D11 -3.07503 -0.00030 0.00486 -0.01332 -0.00827 -3.08330 D12 0.09458 -0.00047 0.01247 -0.03132 -0.01867 0.07590 D13 -0.06724 -0.00023 0.01310 -0.01582 -0.00283 -0.07006 D14 3.04560 -0.00006 0.00524 0.00258 0.00779 3.05339 D15 3.04557 -0.00006 0.00525 0.00264 0.00786 3.05343 D16 -0.12479 0.00010 -0.00261 0.02104 0.01848 -0.10631 D17 -0.02929 0.00034 -0.01511 0.01847 0.00337 -0.02592 D18 3.12787 -0.00035 -0.00670 -0.00798 -0.01467 3.11320 D19 -3.14126 0.00016 -0.00706 -0.00057 -0.00764 3.13429 D20 0.01590 -0.00053 0.00135 -0.02701 -0.02567 -0.00977 D21 0.06901 -0.00005 -0.01714 0.00063 -0.01662 0.05239 D22 -3.07505 -0.00030 0.00486 -0.01328 -0.00824 -3.08330 D23 -3.04460 -0.00022 -0.00953 -0.01730 -0.02694 -3.07154 D24 0.09452 -0.00047 0.01247 -0.03121 -0.01857 0.07596 D25 0.01590 -0.00053 0.00135 -0.02695 -0.02562 -0.00972 D26 -3.14120 0.00016 -0.00704 -0.00061 -0.00767 3.13431 D27 3.12790 -0.00035 -0.00672 -0.00800 -0.01470 3.11320 D28 -0.02920 0.00034 -0.01511 0.01835 0.00325 -0.02595 D29 -0.06454 0.00059 0.02358 0.02923 0.05291 -0.01163 D30 3.04916 0.00081 0.02096 0.04241 0.06351 3.11267 D31 3.07965 0.00085 0.00008 0.04388 0.04411 3.12376 D32 -0.08983 0.00107 -0.00254 0.05706 0.05471 -0.03512 Item Value Threshold Converged? Maximum Force 0.004328 0.000450 NO RMS Force 0.000999 0.000300 NO Maximum Displacement 0.137474 0.001800 NO RMS Displacement 0.025783 0.001200 NO Predicted change in Energy=-4.766340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.849961 -0.727300 -0.049637 2 6 0 0.691736 -1.412022 -0.090390 3 6 0 -0.615718 -0.742799 -0.023407 4 6 0 -0.615764 0.742655 0.023471 5 6 0 0.691660 1.412005 0.090416 6 6 0 1.849923 0.727352 0.049655 7 1 0 2.817357 -1.225669 -0.072660 8 1 0 0.675572 -2.497821 -0.181030 9 1 0 0.675414 2.497846 0.181064 10 1 0 2.817290 1.225795 0.072689 11 6 0 -1.743976 -1.469518 0.013709 12 1 0 -1.757740 -2.547960 -0.026181 13 1 0 -2.731198 -1.038420 0.088658 14 6 0 -1.744112 1.469300 -0.013665 15 1 0 -2.731337 1.038100 -0.088587 16 1 0 -1.758001 2.547752 0.026201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346102 0.000000 3 C 2.465867 1.470300 0.000000 4 C 2.871569 2.522925 1.486193 0.000000 5 C 2.436781 2.829810 2.522970 1.470330 0.000000 6 C 1.458037 2.436788 2.871597 2.465873 1.346100 7 H 1.088466 2.133848 3.467217 3.958517 3.391535 8 H 2.128661 1.089695 2.184577 3.494288 3.919271 9 H 3.440108 3.919314 3.494368 2.184645 1.089738 10 H 2.182950 3.391557 3.958554 3.467233 2.133844 11 C 3.670325 2.438613 1.342559 2.483277 3.773776 12 H 4.041146 2.700817 2.136078 3.483493 4.657734 13 H 4.593793 3.447914 2.138972 2.766141 4.209578 14 C 4.212327 3.773759 2.483293 1.342595 2.438668 15 H 4.909831 4.209576 2.766169 2.139041 3.448008 16 H 4.873305 4.657748 3.483532 2.136139 2.700904 6 7 8 9 10 6 C 0.000000 7 H 2.182929 0.000000 8 H 3.440066 2.493463 0.000000 9 H 2.128705 4.303122 5.008772 0.000000 10 H 1.088474 2.455769 4.303098 2.493490 0.000000 11 C 4.212320 4.568664 2.636199 4.649885 5.298429 12 H 4.873259 4.762576 2.438750 5.605653 5.931434 13 H 4.909800 5.554057 3.716001 4.911081 5.992716 14 C 3.670365 5.298427 4.649831 2.636272 4.568713 15 H 4.593868 5.992738 4.911040 3.716117 5.554143 16 H 4.041228 5.931474 5.605624 2.438849 4.762669 11 12 13 14 15 11 C 0.000000 12 H 1.079268 0.000000 13 H 1.079846 1.799867 0.000000 14 C 2.938945 4.017303 2.696937 0.000000 15 H 2.696942 3.716398 2.084071 1.079889 0.000000 16 H 4.017313 5.095981 3.716402 1.079278 1.799891 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.846542 0.728551 -0.026521 2 6 0 -0.688286 1.414171 -0.045511 3 6 0 0.619138 0.743099 0.000175 4 6 0 0.619116 -0.743094 -0.000153 5 6 0 -0.688338 -1.414175 0.045503 6 6 0 -1.846570 -0.728520 0.026516 7 1 0 -2.813916 1.227444 -0.033698 8 1 0 -0.672074 2.502300 -0.101616 9 1 0 -0.672141 -2.502347 0.101616 10 1 0 -2.813959 -1.227400 0.033710 11 6 0 1.747429 1.468221 0.060350 12 1 0 1.761241 2.547386 0.054735 13 1 0 2.734631 1.034916 0.121563 14 6 0 1.747431 -1.468244 -0.060358 15 1 0 2.734676 -1.034927 -0.121551 16 1 0 1.761272 -2.547419 -0.054768 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2223611 2.3609170 1.3641576 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 186.7840699852 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\xy3513\Desktop\computational\YXZ_EXP3_DIENEMINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000001 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873825610319E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-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 0.000983712 0.000256882 0.001176500 2 6 0.001227655 -0.001390703 -0.001602829 3 6 -0.000772527 0.000536647 0.000716291 4 6 -0.000800804 -0.000492465 -0.000720407 5 6 0.001202463 0.001397620 0.001606511 6 6 0.000984605 -0.000251231 -0.001175569 7 1 0.000085110 -0.000091356 -0.000837266 8 1 0.000064332 -0.000415772 0.000653283 9 1 0.000063117 0.000391307 -0.000655984 10 1 0.000082235 0.000087620 0.000835992 11 6 -0.001373903 -0.000769078 -0.000089953 12 1 -0.000028718 -0.000179225 0.000200847 13 1 -0.000181617 -0.000024235 -0.000272485 14 6 -0.001352372 0.000743031 0.000092913 15 1 -0.000158905 0.000030622 0.000273424 16 1 -0.000024382 0.000170336 -0.000201270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001606511 RMS 0.000756548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002613724 RMS 0.000633005 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -5.03D-04 DEPred=-4.77D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 1.4270D+00 7.1212D-01 Trust test= 1.05D+00 RLast= 2.37D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00794 0.00994 0.01125 0.01595 0.01731 Eigenvalues --- 0.01753 0.02094 0.02410 0.02586 0.02835 Eigenvalues --- 0.02835 0.02859 0.03089 0.15977 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16112 0.22000 0.22165 0.24413 0.24997 Eigenvalues --- 0.25153 0.30274 0.32539 0.34129 0.34829 Eigenvalues --- 0.34954 0.34961 0.35046 0.36002 0.36051 Eigenvalues --- 0.36059 0.36109 0.37687 0.53047 0.55117 Eigenvalues --- 0.56404 0.68451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.08987830D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08825 -0.08825 Iteration 1 RMS(Cart)= 0.01010121 RMS(Int)= 0.00008773 Iteration 2 RMS(Cart)= 0.00008762 RMS(Int)= 0.00001494 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54376 0.00130 -0.00026 0.00213 0.00187 2.54564 R2 2.75529 0.00057 -0.00027 0.00139 0.00111 2.75640 R3 2.05690 0.00014 -0.00005 0.00040 0.00035 2.05725 R4 2.77846 0.00261 -0.00101 0.00714 0.00614 2.78460 R5 2.05923 0.00036 0.00004 0.00100 0.00103 2.06026 R6 2.80850 0.00151 -0.00033 0.00430 0.00398 2.81248 R7 2.53707 0.00185 -0.00062 0.00255 0.00193 2.53900 R8 2.77852 0.00259 -0.00099 0.00706 0.00608 2.78460 R9 2.53714 0.00180 -0.00061 0.00247 0.00187 2.53901 R10 2.54376 0.00130 -0.00025 0.00213 0.00188 2.54564 R11 2.05931 0.00033 0.00004 0.00092 0.00096 2.06027 R12 2.05692 0.00013 -0.00005 0.00039 0.00033 2.05725 R13 2.03952 0.00017 -0.00010 0.00039 0.00029 2.03981 R14 2.04061 0.00014 -0.00008 0.00031 0.00024 2.04085 R15 2.04069 0.00011 -0.00007 0.00025 0.00018 2.04087 R16 2.03954 0.00016 -0.00010 0.00037 0.00026 2.03980 A1 2.10543 0.00019 -0.00010 0.00075 0.00058 2.10602 A2 2.13079 -0.00019 -0.00011 -0.00099 -0.00113 2.12966 A3 2.04684 0.00000 0.00023 0.00046 0.00067 2.04750 A4 2.13202 0.00003 0.00016 -0.00006 0.00007 2.13209 A5 2.12015 -0.00008 -0.00023 -0.00010 -0.00033 2.11982 A6 2.03100 0.00005 0.00007 0.00020 0.00027 2.03128 A7 2.04474 -0.00023 0.00002 -0.00087 -0.00086 2.04388 A8 2.09692 0.00010 0.00002 0.00007 0.00008 2.09700 A9 2.14138 0.00014 -0.00002 0.00090 0.00087 2.14225 A10 2.04477 -0.00024 0.00002 -0.00088 -0.00087 2.04389 A11 2.14136 0.00014 -0.00002 0.00092 0.00089 2.14225 A12 2.09692 0.00010 0.00002 0.00006 0.00008 2.09699 A13 2.13199 0.00004 0.00016 -0.00003 0.00009 2.13209 A14 2.03101 0.00004 0.00008 0.00018 0.00026 2.03127 A15 2.12016 -0.00008 -0.00023 -0.00010 -0.00034 2.11982 A16 2.10543 0.00020 -0.00010 0.00076 0.00059 2.10602 A17 2.04686 -0.00001 0.00023 0.00045 0.00065 2.04751 A18 2.13078 -0.00019 -0.00011 -0.00098 -0.00112 2.12966 A19 2.15385 -0.00001 -0.00017 -0.00037 -0.00055 2.15330 A20 2.15810 0.00011 -0.00002 0.00071 0.00068 2.15878 A21 1.97124 -0.00009 0.00020 -0.00034 -0.00014 1.97109 A22 2.15810 0.00011 -0.00002 0.00070 0.00067 2.15877 A23 2.15388 -0.00002 -0.00016 -0.00039 -0.00055 2.15333 A24 1.97120 -0.00009 0.00019 -0.00032 -0.00014 1.97106 D1 -0.01166 -0.00008 0.00467 0.00294 0.00761 -0.00405 D2 3.12376 0.00026 0.00390 0.01214 0.01604 3.13980 D3 3.11263 0.00020 0.00560 0.01897 0.02456 3.13719 D4 -0.03513 0.00054 0.00483 0.02817 0.03299 -0.00214 D5 -0.01030 0.00002 -0.00636 -0.00604 -0.01240 -0.02270 D6 -3.13541 -0.00024 -0.00725 -0.02129 -0.02854 3.11923 D7 -3.13540 -0.00024 -0.00724 -0.02131 -0.02856 3.11923 D8 0.02267 -0.00051 -0.00813 -0.03655 -0.04470 -0.02202 D9 0.05242 0.00019 -0.00146 0.00293 0.00146 0.05388 D10 -3.07156 0.00002 -0.00238 -0.00313 -0.00550 -3.07706 D11 -3.08330 -0.00013 -0.00073 -0.00583 -0.00657 -3.08987 D12 0.07590 -0.00030 -0.00165 -0.01189 -0.01353 0.06237 D13 -0.07006 -0.00021 -0.00025 -0.00570 -0.00594 -0.07600 D14 3.05339 -0.00004 0.00069 0.00057 0.00126 3.05464 D15 3.05343 -0.00004 0.00069 0.00051 0.00121 3.05464 D16 -0.10631 0.00014 0.00163 0.00678 0.00841 -0.09790 D17 -0.02592 0.00026 0.00030 0.01153 0.01183 -0.01410 D18 3.11320 0.00033 -0.00129 0.00853 0.00723 3.12043 D19 3.13429 0.00009 -0.00067 0.00515 0.00447 3.13876 D20 -0.00977 0.00015 -0.00227 0.00215 -0.00012 -0.00989 D21 0.05239 0.00019 -0.00147 0.00296 0.00149 0.05388 D22 -3.08330 -0.00013 -0.00073 -0.00585 -0.00658 -3.08987 D23 -3.07154 0.00002 -0.00238 -0.00315 -0.00552 -3.07706 D24 0.07596 -0.00030 -0.00164 -0.01195 -0.01359 0.06237 D25 -0.00972 0.00015 -0.00226 0.00209 -0.00017 -0.00989 D26 3.13431 0.00009 -0.00068 0.00512 0.00444 3.13876 D27 3.11320 0.00033 -0.00130 0.00853 0.00723 3.12043 D28 -0.02595 0.00026 0.00029 0.01155 0.01184 -0.01411 D29 -0.01163 -0.00008 0.00467 0.00291 0.00758 -0.00406 D30 3.11267 0.00020 0.00560 0.01891 0.02451 3.13718 D31 3.12376 0.00026 0.00389 0.01216 0.01605 3.13981 D32 -0.03512 0.00054 0.00483 0.02817 0.03299 -0.00214 Item Value Threshold Converged? Maximum Force 0.002614 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.052269 0.001800 NO RMS Displacement 0.010096 0.001200 NO Predicted change in Energy=-8.271932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.851870 -0.727335 -0.053226 2 6 0 0.693262 -1.413567 -0.090262 3 6 0 -0.617516 -0.743911 -0.021250 4 6 0 -0.617569 0.743781 0.021294 5 6 0 0.693155 1.413540 0.090297 6 6 0 1.851815 0.727398 0.053253 7 1 0 2.819106 -1.224722 -0.100320 8 1 0 0.678241 -2.500686 -0.171331 9 1 0 0.678042 2.500664 0.171359 10 1 0 2.819013 1.224864 0.100338 11 6 0 -1.746239 -1.471922 0.013253 12 1 0 -1.758232 -2.550776 -0.019565 13 1 0 -2.734489 -1.041978 0.082888 14 6 0 -1.746351 1.471708 -0.013203 15 1 0 -2.734577 1.041679 -0.082834 16 1 0 -1.758464 2.550558 0.019617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347093 0.000000 3 C 2.469649 1.473547 0.000000 4 C 2.875389 2.526830 1.488300 0.000000 5 C 2.438558 2.832867 2.526835 1.473545 0.000000 6 C 1.458625 2.438560 2.875395 2.469645 1.347092 7 H 1.088649 2.134239 3.470994 3.962389 3.393586 8 H 2.129819 1.090241 2.188097 3.498970 3.922988 9 H 3.442134 3.922993 3.498976 2.188096 1.090246 10 H 2.184040 3.393592 3.962397 3.470992 2.134238 11 C 3.674945 2.442393 1.343580 2.486624 3.779215 12 H 4.044614 2.703343 2.136819 3.486672 4.662313 13 H 4.599154 3.452178 2.140388 2.770213 4.216440 14 C 4.217178 3.779214 2.486625 1.343584 2.442393 15 H 4.915871 4.216440 2.770211 2.140400 3.452188 16 H 4.876926 4.662330 3.486683 2.136841 2.703376 6 7 8 9 10 6 C 0.000000 7 H 2.184035 0.000000 8 H 3.442128 2.493277 0.000000 9 H 2.129827 4.305399 5.013076 0.000000 10 H 1.088651 2.457790 4.305396 2.493284 0.000000 11 C 4.217180 4.573443 2.640176 4.656562 5.302996 12 H 4.876901 4.766231 2.441709 5.611499 5.934729 13 H 4.915868 5.559620 3.720105 4.919705 5.998355 14 C 3.674944 5.302992 4.656562 2.640169 4.573442 15 H 4.599161 5.998356 4.919706 3.720110 5.559629 16 H 4.044646 5.934751 5.611511 2.441737 4.766265 11 12 13 14 15 11 C 0.000000 12 H 1.079419 0.000000 13 H 1.079971 1.800012 0.000000 14 C 2.943749 4.022507 2.702641 0.000000 15 H 2.702635 3.723303 2.090237 1.079984 0.000000 16 H 4.022504 5.101484 3.723297 1.079417 1.800002 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848571 0.728693 -0.030027 2 6 0 -0.689937 1.415712 -0.045175 3 6 0 0.620816 0.744147 0.002450 4 6 0 0.620812 -0.744144 -0.002449 5 6 0 -0.689937 -1.415713 0.045176 6 6 0 -1.848571 -0.728695 0.030027 7 1 0 -2.815788 1.227364 -0.061238 8 1 0 -0.674875 2.504863 -0.091549 9 1 0 -0.674865 -2.504869 0.091544 10 1 0 -2.815788 -1.227373 0.061235 11 6 0 1.749567 1.470646 0.060136 12 1 0 1.761600 2.549997 0.061724 13 1 0 2.737800 1.038664 0.116027 14 6 0 1.749566 -1.470645 -0.060137 15 1 0 2.737809 -1.038652 -0.116029 16 1 0 1.761639 -2.549993 -0.061722 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2143818 2.3550665 1.3608029 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 186.6466696976 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\xy3513\Desktop\computational\YXZ_EXP3_DIENEMINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000000 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872991063647E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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 -0.000428043 0.000140265 -0.000007426 2 6 0.000303757 0.000171588 -0.000482947 3 6 0.000076984 0.000411451 0.000345220 4 6 0.000069777 -0.000406272 -0.000345436 5 6 0.000303036 -0.000169237 0.000482613 6 6 -0.000427012 -0.000139157 0.000007643 7 1 -0.000030825 0.000001539 0.000020522 8 1 -0.000081474 0.000127499 0.000128942 9 1 -0.000080688 -0.000130064 -0.000128840 10 1 -0.000031509 -0.000002441 -0.000020560 11 6 0.000134496 0.000156908 0.000280453 12 1 0.000002504 -0.000043323 0.000008826 13 1 0.000023334 0.000014032 -0.000289772 14 6 0.000131055 -0.000163418 -0.000280397 15 1 0.000029028 -0.000012833 0.000290028 16 1 0.000005579 0.000043462 -0.000008869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482947 RMS 0.000213926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662595 RMS 0.000151921 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 3 4 5 DE= -8.35D-05 DEPred=-8.27D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.47D-02 DXNew= 1.4270D+00 2.8400D-01 Trust test= 1.01D+00 RLast= 9.47D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00796 0.00920 0.01126 0.01629 0.01731 Eigenvalues --- 0.01752 0.02110 0.02409 0.02458 0.02762 Eigenvalues --- 0.02835 0.02835 0.03223 0.15983 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16016 Eigenvalues --- 0.16113 0.22000 0.22148 0.24414 0.24999 Eigenvalues --- 0.25208 0.30275 0.32346 0.34291 0.34831 Eigenvalues --- 0.34957 0.34963 0.35190 0.36002 0.36051 Eigenvalues --- 0.36061 0.36105 0.38804 0.53053 0.55649 Eigenvalues --- 0.56404 0.71057 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.95407593D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00123 0.02006 -0.02129 Iteration 1 RMS(Cart)= 0.00286757 RMS(Int)= 0.00001153 Iteration 2 RMS(Cart)= 0.00001055 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54564 -0.00048 -0.00006 -0.00065 -0.00071 2.54492 R2 2.75640 -0.00031 -0.00006 -0.00066 -0.00073 2.75568 R3 2.05725 -0.00003 -0.00001 -0.00003 -0.00004 2.05721 R4 2.78460 -0.00025 -0.00023 -0.00027 -0.00050 2.78410 R5 2.06026 -0.00014 0.00001 -0.00034 -0.00033 2.05993 R6 2.81248 -0.00066 -0.00007 -0.00155 -0.00162 2.81085 R7 2.53900 -0.00020 -0.00015 -0.00011 -0.00025 2.53874 R8 2.78460 -0.00025 -0.00023 -0.00027 -0.00050 2.78409 R9 2.53901 -0.00021 -0.00014 -0.00012 -0.00027 2.53874 R10 2.54564 -0.00048 -0.00006 -0.00065 -0.00071 2.54492 R11 2.06027 -0.00014 0.00001 -0.00035 -0.00034 2.05993 R12 2.05725 -0.00003 -0.00001 -0.00003 -0.00005 2.05721 R13 2.03981 0.00004 -0.00002 0.00016 0.00014 2.03995 R14 2.04085 -0.00003 -0.00002 -0.00006 -0.00008 2.04077 R15 2.04087 -0.00004 -0.00002 -0.00008 -0.00010 2.04078 R16 2.03980 0.00004 -0.00002 0.00016 0.00014 2.03994 A1 2.10602 0.00002 -0.00002 0.00010 0.00006 2.10607 A2 2.12966 -0.00002 -0.00003 -0.00014 -0.00016 2.12950 A3 2.04750 0.00000 0.00006 0.00005 0.00011 2.04761 A4 2.13209 -0.00006 0.00004 -0.00037 -0.00034 2.13175 A5 2.11982 0.00012 -0.00006 0.00082 0.00077 2.12058 A6 2.03128 -0.00006 0.00002 -0.00046 -0.00044 2.03084 A7 2.04388 0.00003 0.00000 0.00009 0.00008 2.04397 A8 2.09700 0.00003 0.00000 0.00005 0.00005 2.09704 A9 2.14225 -0.00006 0.00000 -0.00009 -0.00009 2.14216 A10 2.04389 0.00003 0.00000 0.00008 0.00008 2.04397 A11 2.14225 -0.00006 0.00000 -0.00008 -0.00009 2.14216 A12 2.09699 0.00003 0.00001 0.00005 0.00005 2.09704 A13 2.13209 -0.00006 0.00004 -0.00036 -0.00034 2.13175 A14 2.03127 -0.00006 0.00002 -0.00046 -0.00043 2.03084 A15 2.11982 0.00012 -0.00006 0.00081 0.00076 2.12059 A16 2.10602 0.00002 -0.00002 0.00010 0.00006 2.10607 A17 2.04751 0.00000 0.00006 0.00004 0.00010 2.04761 A18 2.12966 -0.00002 -0.00003 -0.00014 -0.00016 2.12950 A19 2.15330 0.00001 -0.00004 0.00005 0.00000 2.15330 A20 2.15878 -0.00002 0.00000 -0.00007 -0.00008 2.15870 A21 1.97109 0.00001 0.00005 0.00005 0.00010 1.97119 A22 2.15877 -0.00002 0.00000 -0.00006 -0.00008 2.15870 A23 2.15333 0.00001 -0.00004 0.00003 -0.00002 2.15331 A24 1.97106 0.00002 0.00005 0.00008 0.00011 1.97118 D1 -0.00405 -0.00002 0.00113 -0.00038 0.00076 -0.00330 D2 3.13980 0.00007 0.00096 0.00305 0.00401 -3.13937 D3 3.13719 -0.00004 0.00138 -0.00063 0.00075 3.13794 D4 -0.00214 0.00005 0.00121 0.00280 0.00401 0.00187 D5 -0.02270 -0.00002 -0.00155 -0.00168 -0.00323 -0.02593 D6 3.11923 0.00001 -0.00178 -0.00145 -0.00323 3.11600 D7 3.11923 0.00001 -0.00178 -0.00145 -0.00323 3.11600 D8 -0.02202 0.00003 -0.00202 -0.00121 -0.00323 -0.02525 D9 0.05388 0.00009 -0.00035 0.00424 0.00389 0.05777 D10 -3.07706 -0.00001 -0.00058 -0.00062 -0.00121 -3.07827 D11 -3.08987 0.00000 -0.00018 0.00097 0.00079 -3.08908 D12 0.06237 -0.00010 -0.00041 -0.00389 -0.00430 0.05807 D13 -0.07600 -0.00012 -0.00007 -0.00596 -0.00602 -0.08203 D14 3.05464 -0.00002 0.00017 -0.00095 -0.00079 3.05385 D15 3.05464 -0.00002 0.00017 -0.00096 -0.00079 3.05386 D16 -0.09790 0.00008 0.00040 0.00405 0.00445 -0.09345 D17 -0.01410 0.00006 0.00009 0.00375 0.00384 -0.01026 D18 3.12043 0.00030 -0.00030 0.01134 0.01104 3.13147 D19 3.13876 -0.00004 -0.00016 -0.00140 -0.00156 3.13721 D20 -0.00989 0.00019 -0.00055 0.00619 0.00565 -0.00425 D21 0.05388 0.00009 -0.00035 0.00424 0.00388 0.05777 D22 -3.08987 0.00000 -0.00018 0.00098 0.00080 -3.08908 D23 -3.07706 -0.00001 -0.00058 -0.00063 -0.00121 -3.07827 D24 0.06237 -0.00009 -0.00041 -0.00389 -0.00430 0.05807 D25 -0.00989 0.00019 -0.00055 0.00618 0.00563 -0.00426 D26 3.13876 -0.00004 -0.00016 -0.00139 -0.00155 3.13721 D27 3.12043 0.00030 -0.00030 0.01133 0.01102 3.13145 D28 -0.01411 0.00006 0.00008 0.00376 0.00384 -0.01026 D29 -0.00406 -0.00002 0.00114 -0.00038 0.00076 -0.00330 D30 3.13718 -0.00004 0.00138 -0.00062 0.00076 3.13794 D31 3.13981 0.00007 0.00096 0.00305 0.00401 -3.13937 D32 -0.00214 0.00005 0.00121 0.00280 0.00400 0.00187 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.013544 0.001800 NO RMS Displacement 0.002868 0.001200 NO Predicted change in Energy=-7.996231D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.851540 -0.727053 -0.054392 2 6 0 0.693319 -1.413237 -0.090670 3 6 0 -0.617012 -0.743531 -0.019388 4 6 0 -0.617070 0.743403 0.019433 5 6 0 0.693207 1.413213 0.090703 6 6 0 1.851482 0.727122 0.054417 7 1 0 2.818684 -1.224339 -0.103855 8 1 0 0.677573 -2.500320 -0.169734 9 1 0 0.677372 2.500293 0.169766 10 1 0 2.818587 1.224485 0.103872 11 6 0 -1.745809 -1.471213 0.014418 12 1 0 -1.757967 -2.550176 -0.017141 13 1 0 -2.734330 -1.040725 0.075721 14 6 0 -1.745921 1.470994 -0.014364 15 1 0 -2.734409 1.040426 -0.075671 16 1 0 -1.758180 2.549954 0.017193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346715 0.000000 3 C 2.468856 1.473281 0.000000 4 C 2.874322 2.525933 1.487440 0.000000 5 C 2.437935 2.832264 2.525933 1.473279 0.000000 6 C 1.458241 2.437936 2.874323 2.468854 1.346714 7 H 1.088626 2.133784 3.470205 3.961264 3.392961 8 H 2.129783 1.090067 2.187433 3.497659 3.922220 9 H 3.441610 3.922219 3.497657 2.187428 1.090066 10 H 2.183742 3.392962 3.961265 3.470203 2.133783 11 C 3.674157 2.442079 1.343445 2.485679 3.778165 12 H 4.043972 2.703117 2.136762 3.485778 4.661367 13 H 4.598426 3.451844 2.140188 2.769309 4.215453 14 C 4.216010 3.778162 2.485675 1.343442 2.442073 15 H 4.914811 4.215449 2.769303 2.140185 3.451840 16 H 4.875857 4.661370 3.485777 2.136765 2.703124 6 7 8 9 10 6 C 0.000000 7 H 2.183742 0.000000 8 H 3.441611 2.493356 0.000000 9 H 2.129783 4.304993 5.012124 0.000000 10 H 1.088626 2.457619 4.304994 2.493357 0.000000 11 C 4.216015 4.572694 2.639271 4.654975 5.301745 12 H 4.875852 4.765616 2.440825 5.610085 5.933596 13 H 4.914815 5.558950 3.719105 4.918065 5.997237 14 C 3.674151 5.301740 4.654975 2.639263 4.572688 15 H 4.598422 5.997232 4.918063 3.719100 5.558946 16 H 4.043979 5.933601 5.610089 2.440832 4.765624 11 12 13 14 15 11 C 0.000000 12 H 1.079494 0.000000 13 H 1.079931 1.800098 0.000000 14 C 2.942348 4.021190 2.700704 0.000000 15 H 2.700699 3.721464 2.086650 1.079933 0.000000 16 H 4.021187 5.100246 3.721461 1.079490 1.800089 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848122 0.728449 -0.031320 2 6 0 -0.689873 1.415391 -0.045824 3 6 0 0.620431 0.743707 0.004177 4 6 0 0.620428 -0.743709 -0.004176 5 6 0 -0.689876 -1.415389 0.045823 6 6 0 -1.848124 -0.728445 0.031320 7 1 0 -2.815246 1.227093 -0.064982 8 1 0 -0.674082 2.504433 -0.090374 9 1 0 -0.674086 -2.504430 0.090372 10 1 0 -2.815248 -1.227087 0.064982 11 6 0 1.749258 1.469905 0.061037 12 1 0 1.761460 2.549327 0.063711 13 1 0 2.737761 1.037650 0.108652 14 6 0 1.749249 -1.469909 -0.061035 15 1 0 2.737754 -1.037654 -0.108662 16 1 0 1.761464 -2.549327 -0.063710 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2166569 2.3560071 1.3615532 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 186.6770100735 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\xy3513\Desktop\computational\YXZ_EXP3_DIENEMINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872922672473E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-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 0.000037756 0.000008512 0.000011043 2 6 0.000050463 -0.000150881 -0.000000868 3 6 -0.000019051 0.000072581 -0.000133870 4 6 -0.000017490 -0.000075029 0.000133901 5 6 0.000051733 0.000150991 0.000001293 6 6 0.000038040 -0.000008657 -0.000011141 7 1 0.000026628 -0.000009591 0.000029848 8 1 -0.000019746 0.000027131 -0.000021064 9 1 -0.000019462 -0.000026327 0.000021099 10 1 0.000026684 0.000009597 -0.000029845 11 6 -0.000071196 -0.000057117 -0.000146220 12 1 -0.000003654 -0.000017156 0.000117747 13 1 -0.000000931 -0.000002345 0.000015580 14 6 -0.000076738 0.000057333 0.000144965 15 1 -0.000000400 0.000002300 -0.000015031 16 1 -0.000002634 0.000018657 -0.000117436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150991 RMS 0.000064006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116436 RMS 0.000042698 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 3 4 5 6 DE= -6.84D-06 DEPred=-8.00D-06 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.4270D+00 7.2577D-02 Trust test= 8.55D-01 RLast= 2.42D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00794 0.00983 0.01125 0.01619 0.01731 Eigenvalues --- 0.01753 0.02089 0.02118 0.02409 0.02647 Eigenvalues --- 0.02835 0.02835 0.04033 0.15977 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16069 0.21999 0.22105 0.24413 0.25000 Eigenvalues --- 0.25281 0.30274 0.32173 0.34327 0.34831 Eigenvalues --- 0.34958 0.34969 0.35204 0.36002 0.36050 Eigenvalues --- 0.36052 0.36102 0.39231 0.53051 0.55731 Eigenvalues --- 0.56404 0.73356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.88237510D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90595 0.11153 -0.03487 0.01739 Iteration 1 RMS(Cart)= 0.00083224 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54492 0.00009 0.00015 -0.00011 0.00005 2.54497 R2 2.75568 0.00006 0.00014 -0.00008 0.00006 2.75574 R3 2.05721 0.00003 0.00002 0.00004 0.00006 2.05726 R4 2.78410 0.00011 0.00035 0.00001 0.00036 2.78446 R5 2.05993 -0.00003 0.00004 -0.00015 -0.00011 2.05982 R6 2.81085 0.00007 0.00029 -0.00032 -0.00003 2.81082 R7 2.53874 0.00010 0.00018 -0.00006 0.00012 2.53886 R8 2.78409 0.00012 0.00035 0.00002 0.00037 2.78446 R9 2.53874 0.00011 0.00018 -0.00005 0.00012 2.53886 R10 2.54492 0.00009 0.00015 -0.00010 0.00005 2.54497 R11 2.05993 -0.00002 0.00004 -0.00015 -0.00010 2.05982 R12 2.05721 0.00003 0.00002 0.00004 0.00006 2.05726 R13 2.03995 0.00001 0.00001 0.00003 0.00004 2.03999 R14 2.04077 0.00000 0.00003 -0.00004 -0.00001 2.04076 R15 2.04078 0.00000 0.00003 -0.00004 -0.00001 2.04076 R16 2.03994 0.00002 0.00001 0.00003 0.00005 2.03999 A1 2.10607 0.00001 0.00002 0.00005 0.00009 2.10617 A2 2.12950 0.00000 0.00002 -0.00003 -0.00002 2.12948 A3 2.04761 -0.00001 -0.00004 -0.00003 -0.00007 2.04754 A4 2.13175 -0.00001 0.00000 -0.00011 -0.00010 2.13165 A5 2.12058 0.00003 -0.00003 0.00025 0.00021 2.12080 A6 2.03084 -0.00001 0.00003 -0.00014 -0.00011 2.03073 A7 2.04397 0.00001 -0.00003 0.00008 0.00006 2.04402 A8 2.09704 -0.00003 -0.00001 -0.00008 -0.00009 2.09696 A9 2.14216 0.00002 0.00003 0.00000 0.00003 2.14219 A10 2.04397 0.00000 -0.00003 0.00008 0.00005 2.04402 A11 2.14216 0.00002 0.00003 0.00000 0.00003 2.14219 A12 2.09704 -0.00003 -0.00001 -0.00008 -0.00008 2.09696 A13 2.13175 -0.00002 0.00000 -0.00011 -0.00010 2.13165 A14 2.03084 -0.00001 0.00003 -0.00014 -0.00011 2.03073 A15 2.12059 0.00003 -0.00003 0.00025 0.00021 2.12080 A16 2.10607 0.00001 0.00002 0.00005 0.00009 2.10616 A17 2.04761 -0.00001 -0.00004 -0.00003 -0.00007 2.04754 A18 2.12950 0.00000 0.00002 -0.00003 -0.00002 2.12948 A19 2.15330 0.00001 0.00002 0.00005 0.00007 2.15337 A20 2.15870 0.00000 0.00002 -0.00006 -0.00004 2.15866 A21 1.97119 -0.00001 -0.00005 0.00002 -0.00004 1.97115 A22 2.15870 0.00000 0.00002 -0.00006 -0.00004 2.15866 A23 2.15331 0.00001 0.00002 0.00004 0.00006 2.15337 A24 1.97118 -0.00001 -0.00005 0.00002 -0.00003 1.97115 D1 -0.00330 -0.00001 -0.00086 -0.00004 -0.00090 -0.00419 D2 -3.13937 -0.00002 -0.00086 0.00039 -0.00048 -3.13985 D3 3.13794 0.00000 -0.00075 -0.00031 -0.00105 3.13689 D4 0.00187 -0.00001 -0.00075 0.00012 -0.00063 0.00123 D5 -0.02593 0.00002 0.00134 0.00025 0.00159 -0.02434 D6 3.11600 0.00002 0.00123 0.00051 0.00174 3.11774 D7 3.11600 0.00002 0.00123 0.00051 0.00174 3.11774 D8 -0.02525 0.00002 0.00112 0.00076 0.00189 -0.02336 D9 0.05777 -0.00002 -0.00005 -0.00035 -0.00040 0.05737 D10 -3.07827 0.00001 0.00049 0.00017 0.00066 -3.07761 D11 -3.08908 -0.00001 -0.00005 -0.00075 -0.00080 -3.08988 D12 0.05807 0.00002 0.00049 -0.00023 0.00026 0.05833 D13 -0.08203 0.00003 0.00051 0.00052 0.00103 -0.08100 D14 3.05385 0.00000 -0.00004 -0.00001 -0.00005 3.05380 D15 3.05386 0.00000 -0.00004 -0.00002 -0.00006 3.05380 D16 -0.09345 -0.00003 -0.00059 -0.00055 -0.00114 -0.09459 D17 -0.01026 0.00008 -0.00021 0.00287 0.00266 -0.00760 D18 3.13147 -0.00003 -0.00066 0.00058 -0.00008 3.13139 D19 3.13721 0.00012 0.00036 0.00343 0.00378 3.14099 D20 -0.00425 0.00000 -0.00009 0.00113 0.00104 -0.00321 D21 0.05777 -0.00002 -0.00005 -0.00035 -0.00040 0.05737 D22 -3.08908 -0.00001 -0.00005 -0.00075 -0.00080 -3.08987 D23 -3.07827 0.00001 0.00049 0.00017 0.00066 -3.07761 D24 0.05807 0.00002 0.00049 -0.00023 0.00026 0.05833 D25 -0.00426 0.00000 -0.00009 0.00114 0.00106 -0.00321 D26 3.13721 0.00012 0.00036 0.00342 0.00377 3.14098 D27 3.13145 -0.00003 -0.00065 0.00059 -0.00006 3.13139 D28 -0.01026 0.00008 -0.00021 0.00287 0.00266 -0.00761 D29 -0.00330 -0.00001 -0.00086 -0.00004 -0.00090 -0.00419 D30 3.13794 0.00000 -0.00075 -0.00031 -0.00106 3.13689 D31 -3.13937 -0.00002 -0.00086 0.00039 -0.00048 -3.13985 D32 0.00187 -0.00001 -0.00075 0.00012 -0.00063 0.00123 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003091 0.001800 NO RMS Displacement 0.000832 0.001200 YES Predicted change in Energy=-8.934941D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.851594 -0.727079 -0.054263 2 6 0 0.693403 -1.413318 -0.091345 3 6 0 -0.617090 -0.743503 -0.020096 4 6 0 -0.617149 0.743376 0.020134 5 6 0 0.693292 1.413295 0.091377 6 6 0 1.851537 0.727148 0.054288 7 1 0 2.818813 -1.224384 -0.102720 8 1 0 0.677516 -2.500324 -0.170662 9 1 0 0.677319 2.500299 0.170694 10 1 0 2.818717 1.224529 0.102740 11 6 0 -1.745889 -1.471299 0.013664 12 1 0 -1.757930 -2.550353 -0.015505 13 1 0 -2.734418 -1.040848 0.075003 14 6 0 -1.746007 1.471080 -0.013616 15 1 0 -2.734501 1.040548 -0.074949 16 1 0 -1.758141 2.550131 0.015562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346739 0.000000 3 C 2.468975 1.473472 0.000000 4 C 2.874451 2.526124 1.487423 0.000000 5 C 2.438048 2.832513 2.526125 1.473473 0.000000 6 C 1.458272 2.438048 2.874451 2.468976 1.346739 7 H 1.088656 2.133821 3.470375 3.961440 3.393061 8 H 2.129884 1.090012 2.187486 3.497735 3.922414 9 H 3.441728 3.922412 3.497735 2.187486 1.090011 10 H 2.183746 3.393061 3.961440 3.470376 2.133822 11 C 3.674284 2.442239 1.343508 2.485735 3.778428 12 H 4.044070 2.703264 2.136877 3.485872 4.661590 13 H 4.598551 3.452008 2.140218 2.769348 4.215718 14 C 4.216193 3.778427 2.485734 1.343507 2.442241 15 H 4.914998 4.215716 2.769347 2.140218 3.452009 16 H 4.875979 4.661591 3.485872 2.136878 2.703269 6 7 8 9 10 6 C 0.000000 7 H 2.183747 0.000000 8 H 3.441730 2.493550 0.000000 9 H 2.129883 4.305115 5.012260 0.000000 10 H 1.088656 2.457517 4.305115 2.493550 0.000000 11 C 4.216194 4.572856 2.639272 4.655124 5.301985 12 H 4.875976 4.765751 2.440896 5.610187 5.933752 13 H 4.915000 5.559104 3.719101 4.918213 5.997500 14 C 3.674285 5.301985 4.655123 2.639274 4.572858 15 H 4.598551 5.997499 4.918211 3.719103 5.559106 16 H 4.044075 5.933756 5.610188 2.440904 4.765758 11 12 13 14 15 11 C 0.000000 12 H 1.079516 0.000000 13 H 1.079926 1.800091 0.000000 14 C 2.942505 4.021451 2.700849 0.000000 15 H 2.700849 3.721800 2.086790 1.079926 0.000000 16 H 4.021450 5.100580 3.721798 1.079515 1.800087 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848181 0.728477 -0.030997 2 6 0 -0.689963 1.415505 -0.046122 3 6 0 0.620504 0.743702 0.003666 4 6 0 0.620504 -0.743703 -0.003669 5 6 0 -0.689963 -1.415506 0.046121 6 6 0 -1.848182 -0.728477 0.030998 7 1 0 -2.815380 1.227116 -0.063523 8 1 0 -0.674032 2.504491 -0.090640 9 1 0 -0.674034 -2.504490 0.090640 10 1 0 -2.815381 -1.227114 0.063525 11 6 0 1.749332 1.470001 0.060676 12 1 0 1.761417 2.549436 0.066027 13 1 0 2.737844 1.037769 0.108216 14 6 0 1.749332 -1.470001 -0.060676 15 1 0 2.737844 -1.037768 -0.108215 16 1 0 1.761423 -2.549434 -0.066017 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2163148 2.3558076 1.3614192 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 186.6716867142 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\xy3513\Desktop\computational\YXZ_EXP3_DIENEMINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872913489596E-01 A.U. after 8 cycles NFock= 7 Conv=0.75D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005874 -0.000000509 -0.000004997 2 6 -0.000035752 -0.000029284 0.000042449 3 6 0.000019036 -0.000020428 -0.000023972 4 6 0.000020144 0.000020407 0.000024043 5 6 -0.000035944 0.000028522 -0.000042583 6 6 0.000005377 0.000000422 0.000005016 7 1 0.000011332 -0.000003422 0.000005338 8 1 -0.000009511 0.000013500 -0.000022032 9 1 -0.000009637 -0.000012988 0.000022042 10 1 0.000011359 0.000003532 -0.000005344 11 6 0.000011695 -0.000021084 0.000021760 12 1 -0.000000627 0.000003528 -0.000002844 13 1 -0.000001987 0.000000402 -0.000015143 14 6 0.000010949 0.000020939 -0.000021283 15 1 -0.000002086 -0.000000606 0.000014983 16 1 -0.000000222 -0.000002929 0.000002567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042583 RMS 0.000017757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036423 RMS 0.000011586 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -9.18D-07 DEPred=-8.93D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 8.22D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00792 0.00995 0.01125 0.01646 0.01731 Eigenvalues --- 0.01753 0.01958 0.02147 0.02409 0.02579 Eigenvalues --- 0.02835 0.02835 0.04355 0.15902 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16044 0.22000 0.22068 0.24413 0.25000 Eigenvalues --- 0.25156 0.30274 0.32803 0.34346 0.34830 Eigenvalues --- 0.34883 0.34959 0.35175 0.36001 0.36051 Eigenvalues --- 0.36060 0.36132 0.39198 0.53052 0.55807 Eigenvalues --- 0.56404 0.73457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.63596458D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98061 0.02227 -0.00835 0.00122 0.00425 Iteration 1 RMS(Cart)= 0.00040197 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54497 0.00002 0.00000 0.00004 0.00004 2.54501 R2 2.75574 0.00002 0.00000 0.00005 0.00006 2.75579 R3 2.05726 0.00001 0.00000 0.00004 0.00003 2.05730 R4 2.78446 -0.00003 0.00001 -0.00006 -0.00006 2.78440 R5 2.05982 -0.00001 -0.00001 -0.00003 -0.00004 2.05978 R6 2.81082 0.00004 -0.00001 0.00011 0.00010 2.81092 R7 2.53886 0.00000 0.00002 -0.00001 0.00001 2.53887 R8 2.78446 -0.00003 0.00001 -0.00006 -0.00006 2.78440 R9 2.53886 0.00000 0.00002 -0.00001 0.00001 2.53887 R10 2.54497 0.00002 0.00000 0.00004 0.00004 2.54501 R11 2.05982 -0.00001 -0.00001 -0.00003 -0.00004 2.05978 R12 2.05726 0.00001 0.00000 0.00004 0.00003 2.05730 R13 2.03999 0.00000 0.00000 -0.00001 -0.00001 2.03998 R14 2.04076 0.00000 0.00000 0.00000 0.00000 2.04077 R15 2.04076 0.00000 0.00000 0.00000 0.00000 2.04077 R16 2.03999 0.00000 0.00000 -0.00001 -0.00001 2.03998 A1 2.10617 0.00000 0.00000 0.00001 0.00001 2.10618 A2 2.12948 0.00000 0.00001 0.00000 0.00001 2.12949 A3 2.04754 0.00000 -0.00001 -0.00001 -0.00002 2.04752 A4 2.13165 -0.00001 -0.00001 -0.00002 -0.00002 2.13162 A5 2.12080 0.00001 0.00001 0.00007 0.00008 2.12088 A6 2.03073 -0.00001 0.00000 -0.00005 -0.00005 2.03067 A7 2.04402 0.00001 0.00000 0.00003 0.00003 2.04405 A8 2.09696 -0.00003 0.00000 -0.00011 -0.00011 2.09685 A9 2.14219 0.00002 0.00000 0.00009 0.00008 2.14227 A10 2.04402 0.00001 0.00000 0.00003 0.00003 2.04405 A11 2.14219 0.00002 0.00000 0.00009 0.00008 2.14227 A12 2.09696 -0.00003 0.00000 -0.00011 -0.00011 2.09685 A13 2.13165 0.00000 -0.00001 -0.00002 -0.00002 2.13162 A14 2.03073 -0.00001 0.00000 -0.00005 -0.00006 2.03067 A15 2.12080 0.00001 0.00001 0.00007 0.00008 2.12088 A16 2.10616 0.00000 0.00000 0.00001 0.00001 2.10618 A17 2.04754 0.00000 -0.00001 -0.00001 -0.00002 2.04752 A18 2.12948 0.00000 0.00001 0.00000 0.00001 2.12949 A19 2.15337 0.00000 0.00001 0.00000 0.00001 2.15338 A20 2.15866 0.00000 0.00000 0.00000 0.00000 2.15866 A21 1.97115 0.00000 -0.00001 0.00000 -0.00001 1.97115 A22 2.15866 0.00000 0.00000 0.00000 0.00000 2.15866 A23 2.15337 0.00000 0.00001 -0.00001 0.00000 2.15338 A24 1.97115 0.00000 -0.00001 0.00000 0.00000 1.97115 D1 -0.00419 0.00000 -0.00025 0.00015 -0.00009 -0.00429 D2 -3.13985 -0.00001 -0.00025 -0.00040 -0.00065 -3.14050 D3 3.13689 0.00000 -0.00038 0.00034 -0.00005 3.13684 D4 0.00123 -0.00001 -0.00039 -0.00022 -0.00061 0.00063 D5 -0.02434 0.00000 0.00033 -0.00002 0.00031 -0.02403 D6 3.11774 0.00000 0.00046 -0.00020 0.00026 3.11800 D7 3.11774 0.00000 0.00046 -0.00020 0.00026 3.11800 D8 -0.02336 0.00000 0.00059 -0.00037 0.00022 -0.02314 D9 0.05737 -0.00001 0.00008 -0.00039 -0.00031 0.05706 D10 -3.07761 -0.00001 0.00013 -0.00044 -0.00032 -3.07793 D11 -3.08988 0.00001 0.00009 0.00013 0.00022 -3.08965 D12 0.05833 0.00001 0.00014 0.00008 0.00022 0.05855 D13 -0.08100 0.00001 0.00001 0.00049 0.00050 -0.08050 D14 3.05380 0.00001 -0.00004 0.00053 0.00049 3.05430 D15 3.05380 0.00001 -0.00004 0.00054 0.00050 3.05430 D16 -0.09459 0.00001 -0.00009 0.00059 0.00050 -0.09409 D17 -0.00760 0.00000 -0.00012 0.00023 0.00011 -0.00749 D18 3.13139 0.00001 0.00006 0.00043 0.00049 3.13188 D19 3.14099 0.00000 -0.00007 0.00018 0.00011 3.14110 D20 -0.00321 0.00001 0.00011 0.00038 0.00049 -0.00272 D21 0.05737 -0.00001 0.00008 -0.00039 -0.00031 0.05706 D22 -3.08987 0.00001 0.00009 0.00013 0.00022 -3.08965 D23 -3.07761 -0.00001 0.00013 -0.00044 -0.00031 -3.07792 D24 0.05833 0.00001 0.00014 0.00009 0.00022 0.05855 D25 -0.00321 0.00001 0.00011 0.00038 0.00048 -0.00272 D26 3.14098 0.00000 -0.00007 0.00019 0.00012 3.14110 D27 3.13139 0.00001 0.00006 0.00043 0.00048 3.13187 D28 -0.00761 0.00000 -0.00012 0.00024 0.00012 -0.00749 D29 -0.00419 0.00000 -0.00025 0.00015 -0.00009 -0.00429 D30 3.13689 0.00000 -0.00038 0.00033 -0.00005 3.13684 D31 -3.13985 -0.00001 -0.00025 -0.00040 -0.00065 -3.14050 D32 0.00123 -0.00001 -0.00039 -0.00022 -0.00061 0.00063 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001798 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-5.541541D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4583 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4735 -DE/DX = 0.0 ! ! R5 R(2,8) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4874 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3435 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4735 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3435 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,9) 1.09 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0795 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0799 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0799 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6744 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0103 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.3153 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1344 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.5128 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.352 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1138 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.1468 -DE/DX = 0.0 ! ! A9 A(4,3,11) 122.7382 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1138 -DE/DX = 0.0 ! ! A11 A(3,4,14) 122.7382 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.1469 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1344 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.352 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.5128 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6743 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.3153 -DE/DX = 0.0 ! ! A18 A(5,6,10) 122.0103 -DE/DX = 0.0 ! ! A19 A(3,11,12) 123.379 -DE/DX = 0.0 ! ! A20 A(3,11,13) 123.6821 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9388 -DE/DX = 0.0 ! ! A22 A(4,14,15) 123.6821 -DE/DX = 0.0 ! ! A23 A(4,14,16) 123.3793 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9385 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2403 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.8999 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.7303 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0707 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.3947 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 178.6334 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 178.6334 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -1.3386 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 3.287 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -176.3341 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -177.0368 -DE/DX = 0.0 ! ! D12 D(8,2,3,11) 3.342 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -4.6408 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 174.97 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) 174.9697 -DE/DX = 0.0 ! ! D16 D(11,3,4,14) -5.4195 -DE/DX = 0.0 ! ! D17 D(2,3,11,12) -0.4355 -DE/DX = 0.0 ! ! D18 D(2,3,11,13) 179.4155 -DE/DX = 0.0 ! ! D19 D(4,3,11,12) 179.9654 -DE/DX = 0.0 ! ! D20 D(4,3,11,13) -0.1836 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 3.2871 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -177.0368 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) -176.3343 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) 3.3418 -DE/DX = 0.0 ! ! D25 D(3,4,14,15) -0.1838 -DE/DX = 0.0 ! ! D26 D(3,4,14,16) 179.9648 -DE/DX = 0.0 ! ! D27 D(5,4,14,15) 179.4156 -DE/DX = 0.0 ! ! D28 D(5,4,14,16) -0.4358 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.2403 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.7303 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -179.8999 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) 0.0707 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.851594 -0.727079 -0.054263 2 6 0 0.693403 -1.413318 -0.091345 3 6 0 -0.617090 -0.743503 -0.020096 4 6 0 -0.617149 0.743376 0.020134 5 6 0 0.693292 1.413295 0.091377 6 6 0 1.851537 0.727148 0.054288 7 1 0 2.818813 -1.224384 -0.102720 8 1 0 0.677516 -2.500324 -0.170662 9 1 0 0.677319 2.500299 0.170694 10 1 0 2.818717 1.224529 0.102740 11 6 0 -1.745889 -1.471299 0.013664 12 1 0 -1.757930 -2.550353 -0.015505 13 1 0 -2.734418 -1.040848 0.075003 14 6 0 -1.746007 1.471080 -0.013616 15 1 0 -2.734501 1.040548 -0.074949 16 1 0 -1.758141 2.550131 0.015562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346739 0.000000 3 C 2.468975 1.473472 0.000000 4 C 2.874451 2.526124 1.487423 0.000000 5 C 2.438048 2.832513 2.526125 1.473473 0.000000 6 C 1.458272 2.438048 2.874451 2.468976 1.346739 7 H 1.088656 2.133821 3.470375 3.961440 3.393061 8 H 2.129884 1.090012 2.187486 3.497735 3.922414 9 H 3.441728 3.922412 3.497735 2.187486 1.090011 10 H 2.183746 3.393061 3.961440 3.470376 2.133822 11 C 3.674284 2.442239 1.343508 2.485735 3.778428 12 H 4.044070 2.703264 2.136877 3.485872 4.661590 13 H 4.598551 3.452008 2.140218 2.769348 4.215718 14 C 4.216193 3.778427 2.485734 1.343507 2.442241 15 H 4.914998 4.215716 2.769347 2.140218 3.452009 16 H 4.875979 4.661591 3.485872 2.136878 2.703269 6 7 8 9 10 6 C 0.000000 7 H 2.183747 0.000000 8 H 3.441730 2.493550 0.000000 9 H 2.129883 4.305115 5.012260 0.000000 10 H 1.088656 2.457517 4.305115 2.493550 0.000000 11 C 4.216194 4.572856 2.639272 4.655124 5.301985 12 H 4.875976 4.765751 2.440896 5.610187 5.933752 13 H 4.915000 5.559104 3.719101 4.918213 5.997500 14 C 3.674285 5.301985 4.655123 2.639274 4.572858 15 H 4.598551 5.997499 4.918211 3.719103 5.559106 16 H 4.044075 5.933756 5.610188 2.440904 4.765758 11 12 13 14 15 11 C 0.000000 12 H 1.079516 0.000000 13 H 1.079926 1.800091 0.000000 14 C 2.942505 4.021451 2.700849 0.000000 15 H 2.700849 3.721800 2.086790 1.079926 0.000000 16 H 4.021450 5.100580 3.721798 1.079515 1.800087 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848181 0.728477 -0.030997 2 6 0 -0.689963 1.415505 -0.046122 3 6 0 0.620504 0.743702 0.003666 4 6 0 0.620504 -0.743703 -0.003669 5 6 0 -0.689963 -1.415506 0.046121 6 6 0 -1.848182 -0.728477 0.030998 7 1 0 -2.815380 1.227116 -0.063523 8 1 0 -0.674032 2.504491 -0.090640 9 1 0 -0.674034 -2.504490 0.090640 10 1 0 -2.815381 -1.227114 0.063525 11 6 0 1.749332 1.470001 0.060676 12 1 0 1.761417 2.549436 0.066027 13 1 0 2.737844 1.037769 0.108216 14 6 0 1.749332 -1.470001 -0.060676 15 1 0 2.737844 -1.037768 -0.108215 16 1 0 1.761423 -2.549434 -0.066017 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2163148 2.3558076 1.3614192 ********************************************************************** 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 -- -1.08638 -1.00933 -0.98683 -0.89965 -0.83285 Alpha occ. eigenvalues -- -0.76403 -0.71669 -0.62555 -0.60211 -0.58945 Alpha occ. eigenvalues -- -0.52468 -0.52041 -0.50376 -0.48921 -0.48376 Alpha occ. eigenvalues -- -0.44511 -0.42341 -0.39625 -0.39474 -0.31581 Alpha virt. eigenvalues -- -0.02493 0.04202 0.04229 0.09810 0.14375 Alpha virt. eigenvalues -- 0.14653 0.15761 0.17101 0.19253 0.20048 Alpha virt. eigenvalues -- 0.20143 0.21487 0.21791 0.22067 0.22224 Alpha virt. eigenvalues -- 0.22527 0.22714 0.23029 0.23126 0.24277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138165 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169418 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937918 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937917 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169417 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138165 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 0.853866 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849227 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849227 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853866 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366088 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843590 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 0.841729 0.000000 0.000000 0.000000 14 C 0.000000 4.366089 0.000000 0.000000 15 H 0.000000 0.000000 0.841729 0.000000 16 H 0.000000 0.000000 0.000000 0.843590 Mulliken charges: 1 1 C -0.138165 2 C -0.169418 3 C 0.062082 4 C 0.062083 5 C -0.169417 6 C -0.138165 7 H 0.146134 8 H 0.150773 9 H 0.150773 10 H 0.146134 11 C -0.366088 12 H 0.156410 13 H 0.158271 14 C -0.366089 15 H 0.158271 16 H 0.156410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007969 2 C -0.018644 3 C 0.062082 4 C 0.062083 5 C -0.018644 6 C 0.007969 11 C -0.051407 14 C -0.051408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2479 Y= 0.0000 Z= 0.0000 Tot= 0.2479 N-N= 1.866716867142D+02 E-N=-3.231404682844D+02 KE=-2.480830149873D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8|XY3513|28-Jan-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,1.8515944039,-0.7270788084,-0.0542631182|C,0.69340325 18,-1.4133181906,-0.0913448487|C,-0.617089798,-0.7435034832,-0.0200963 257|C,-0.6171494514,0.7433756674,0.0201343974|C,0.6932915066,1.4132951 291,0.0913765435|C,1.8515373409,0.7271478497,0.0542882218|H,2.81881298 43,-1.2243838926,-0.1027202158|H,0.6775160573,-2.5003240706,-0.1706620 007|H,0.6773188423,2.5002985891,0.1706943685|H,2.8187168911,1.22452880 8,0.1027403453|C,-1.7458885598,-1.4712989562,0.0136637864|H,-1.7579301 615,-2.5503534082,-0.0155051382|H,-2.7344176372,-1.0408476163,0.075003 1313|C,-1.7460068417,1.4710795511,-0.0136159459|H,-2.7345014133,1.0405 48079,-0.0749485224|H,-1.7581409154,2.550131473,0.0155621712||Version= EM64W-G09RevD.01|State=1-A|HF=0.0872913|RMSD=7.525e-009|RMSF=1.776e-00 5|Dipole=0.0975501,0.0000022,0.0000032|PG=C01 [X(C8H8)]||@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 20:54:41 2018. 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\xy3513\Desktop\computational\YXZ_EXP3_DIENEMINI2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.8515944039,-0.7270788084,-0.0542631182 C,0,0.6934032518,-1.4133181906,-0.0913448487 C,0,-0.617089798,-0.7435034832,-0.0200963257 C,0,-0.6171494514,0.7433756674,0.0201343974 C,0,0.6932915066,1.4132951291,0.0913765435 C,0,1.8515373409,0.7271478497,0.0542882218 H,0,2.8188129843,-1.2243838926,-0.1027202158 H,0,0.6775160573,-2.5003240706,-0.1706620007 H,0,0.6773188423,2.5002985891,0.1706943685 H,0,2.8187168911,1.224528808,0.1027403453 C,0,-1.7458885598,-1.4712989562,0.0136637864 H,0,-1.7579301615,-2.5503534082,-0.0155051382 H,0,-2.7344176372,-1.0408476163,0.0750031313 C,0,-1.7460068417,1.4710795511,-0.0136159459 H,0,-2.7345014133,1.040548079,-0.0749485224 H,0,-1.7581409154,2.550131473,0.0155621712 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4583 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4735 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4874 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3435 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4735 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3435 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3467 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6744 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.0103 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.3153 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1344 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.5128 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.352 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1138 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 120.1468 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 122.7382 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1138 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 122.7382 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.1469 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1344 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.352 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.5128 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6743 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.3153 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 122.0103 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 123.379 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 123.6821 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.9388 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 123.6821 calculate D2E/DX2 analytically ! ! A23 A(4,14,16) 123.3793 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9385 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2403 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.8999 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.7303 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0707 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.3947 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 178.6334 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 178.6334 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -1.3386 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 3.287 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) -176.3341 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -177.0368 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,11) 3.342 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -4.6408 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 174.97 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,5) 174.9697 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,14) -5.4195 calculate D2E/DX2 analytically ! ! D17 D(2,3,11,12) -0.4355 calculate D2E/DX2 analytically ! ! D18 D(2,3,11,13) 179.4155 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,12) 179.9654 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,13) -0.1836 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 3.2871 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -177.0368 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) -176.3343 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) 3.3418 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,15) -0.1838 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,16) 179.9648 calculate D2E/DX2 analytically ! ! D27 D(5,4,14,15) 179.4156 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,16) -0.4358 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.2403 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) 179.7303 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) -179.8999 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) 0.0707 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 1.851594 -0.727079 -0.054263 2 6 0 0.693403 -1.413318 -0.091345 3 6 0 -0.617090 -0.743503 -0.020096 4 6 0 -0.617149 0.743376 0.020134 5 6 0 0.693292 1.413295 0.091377 6 6 0 1.851537 0.727148 0.054288 7 1 0 2.818813 -1.224384 -0.102720 8 1 0 0.677516 -2.500324 -0.170662 9 1 0 0.677319 2.500299 0.170694 10 1 0 2.818717 1.224529 0.102740 11 6 0 -1.745889 -1.471299 0.013664 12 1 0 -1.757930 -2.550353 -0.015505 13 1 0 -2.734418 -1.040848 0.075003 14 6 0 -1.746007 1.471080 -0.013616 15 1 0 -2.734501 1.040548 -0.074949 16 1 0 -1.758141 2.550131 0.015562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346739 0.000000 3 C 2.468975 1.473472 0.000000 4 C 2.874451 2.526124 1.487423 0.000000 5 C 2.438048 2.832513 2.526125 1.473473 0.000000 6 C 1.458272 2.438048 2.874451 2.468976 1.346739 7 H 1.088656 2.133821 3.470375 3.961440 3.393061 8 H 2.129884 1.090012 2.187486 3.497735 3.922414 9 H 3.441728 3.922412 3.497735 2.187486 1.090011 10 H 2.183746 3.393061 3.961440 3.470376 2.133822 11 C 3.674284 2.442239 1.343508 2.485735 3.778428 12 H 4.044070 2.703264 2.136877 3.485872 4.661590 13 H 4.598551 3.452008 2.140218 2.769348 4.215718 14 C 4.216193 3.778427 2.485734 1.343507 2.442241 15 H 4.914998 4.215716 2.769347 2.140218 3.452009 16 H 4.875979 4.661591 3.485872 2.136878 2.703269 6 7 8 9 10 6 C 0.000000 7 H 2.183747 0.000000 8 H 3.441730 2.493550 0.000000 9 H 2.129883 4.305115 5.012260 0.000000 10 H 1.088656 2.457517 4.305115 2.493550 0.000000 11 C 4.216194 4.572856 2.639272 4.655124 5.301985 12 H 4.875976 4.765751 2.440896 5.610187 5.933752 13 H 4.915000 5.559104 3.719101 4.918213 5.997500 14 C 3.674285 5.301985 4.655123 2.639274 4.572858 15 H 4.598551 5.997499 4.918211 3.719103 5.559106 16 H 4.044075 5.933756 5.610188 2.440904 4.765758 11 12 13 14 15 11 C 0.000000 12 H 1.079516 0.000000 13 H 1.079926 1.800091 0.000000 14 C 2.942505 4.021451 2.700849 0.000000 15 H 2.700849 3.721800 2.086790 1.079926 0.000000 16 H 4.021450 5.100580 3.721798 1.079515 1.800087 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848181 0.728477 -0.030997 2 6 0 -0.689963 1.415505 -0.046122 3 6 0 0.620504 0.743702 0.003666 4 6 0 0.620504 -0.743703 -0.003669 5 6 0 -0.689963 -1.415506 0.046121 6 6 0 -1.848182 -0.728477 0.030998 7 1 0 -2.815380 1.227116 -0.063523 8 1 0 -0.674032 2.504491 -0.090640 9 1 0 -0.674034 -2.504490 0.090640 10 1 0 -2.815381 -1.227114 0.063525 11 6 0 1.749332 1.470001 0.060676 12 1 0 1.761417 2.549436 0.066027 13 1 0 2.737844 1.037769 0.108216 14 6 0 1.749332 -1.470001 -0.060676 15 1 0 2.737844 -1.037768 -0.108215 16 1 0 1.761423 -2.549434 -0.066017 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2163148 2.3558076 1.3614192 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 186.6716867142 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\xy3513\Desktop\computational\YXZ_EXP3_DIENEMINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872913489598E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.74D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.27D-02 Max=4.98D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.16D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.84D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.74D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.73D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.98D-06 Max=2.04D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=4.98D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.90D-08 Max=2.66D-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 -- -1.08638 -1.00933 -0.98683 -0.89965 -0.83285 Alpha occ. eigenvalues -- -0.76403 -0.71669 -0.62555 -0.60211 -0.58945 Alpha occ. eigenvalues -- -0.52468 -0.52041 -0.50376 -0.48921 -0.48376 Alpha occ. eigenvalues -- -0.44511 -0.42341 -0.39625 -0.39474 -0.31581 Alpha virt. eigenvalues -- -0.02493 0.04202 0.04229 0.09810 0.14375 Alpha virt. eigenvalues -- 0.14653 0.15761 0.17101 0.19253 0.20048 Alpha virt. eigenvalues -- 0.20143 0.21487 0.21791 0.22067 0.22224 Alpha virt. eigenvalues -- 0.22527 0.22714 0.23029 0.23126 0.24277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138165 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169418 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937918 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937917 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169417 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138165 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 0.853866 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849227 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849227 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853866 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366088 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843590 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 0.841729 0.000000 0.000000 0.000000 14 C 0.000000 4.366089 0.000000 0.000000 15 H 0.000000 0.000000 0.841729 0.000000 16 H 0.000000 0.000000 0.000000 0.843590 Mulliken charges: 1 1 C -0.138165 2 C -0.169418 3 C 0.062082 4 C 0.062083 5 C -0.169417 6 C -0.138165 7 H 0.146134 8 H 0.150773 9 H 0.150773 10 H 0.146134 11 C -0.366088 12 H 0.156410 13 H 0.158271 14 C -0.366089 15 H 0.158271 16 H 0.156410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007969 2 C -0.018644 3 C 0.062082 4 C 0.062083 5 C -0.018644 6 C 0.007969 11 C -0.051407 14 C -0.051408 APT charges: 1 1 C -0.153315 2 C -0.193569 3 C 0.072262 4 C 0.072263 5 C -0.193569 6 C -0.153315 7 H 0.178327 8 H 0.172956 9 H 0.172956 10 H 0.178327 11 C -0.463481 12 H 0.221068 13 H 0.165728 14 C -0.463482 15 H 0.165728 16 H 0.221068 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025012 2 C -0.020613 3 C 0.072262 4 C 0.072263 5 C -0.020613 6 C 0.025012 11 C -0.076686 14 C -0.076687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2479 Y= 0.0000 Z= 0.0000 Tot= 0.2479 N-N= 1.866716867142D+02 E-N=-3.231404682856D+02 KE=-2.480830149750D+01 Exact polarizability: 107.235 0.000 101.730 0.000 1.158 13.240 Approx polarizability: 84.672 0.000 65.359 0.000 0.359 8.559 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 --- -2.6193 -1.8572 -0.0136 0.0604 0.2286 1.9138 Low frequencies --- 14.4098 194.2695 336.7190 Diagonal vibrational polarizability: 2.8224652 2.6673808 10.7906638 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 -- 14.4068 194.2695 336.7190 Red. masses -- 3.1296 3.1775 2.5195 Frc consts -- 0.0004 0.0707 0.1683 IR Inten -- 0.0009 0.8206 0.0658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.12 0.00 -0.01 -0.16 0.02 0.00 0.01 2 6 0.00 0.01 0.18 0.00 0.00 0.18 0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.01 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.01 0.15 0.06 0.00 0.00 5 6 0.00 -0.01 -0.18 0.00 0.00 0.18 0.03 0.03 0.00 6 6 -0.01 0.00 -0.12 0.00 -0.01 -0.16 0.02 0.00 -0.01 7 1 -0.01 0.01 0.24 0.01 -0.02 -0.34 0.03 0.01 0.03 8 1 -0.01 0.01 0.35 -0.01 0.01 0.40 0.02 -0.03 0.01 9 1 -0.01 -0.01 -0.35 0.01 0.01 0.40 0.02 0.03 -0.01 10 1 -0.01 -0.01 -0.24 -0.01 -0.02 -0.34 0.03 -0.01 -0.03 11 6 0.01 0.00 -0.23 0.02 0.00 -0.13 -0.09 0.23 0.00 12 1 0.01 0.00 -0.25 0.02 0.00 -0.22 -0.36 0.24 0.00 13 1 0.02 0.00 -0.40 0.02 0.00 -0.28 0.01 0.49 0.01 14 6 0.01 0.00 0.23 -0.02 0.00 -0.13 -0.09 -0.23 0.00 15 1 0.02 0.00 0.40 -0.02 0.00 -0.28 0.01 -0.49 -0.01 16 1 0.01 0.00 0.25 -0.02 0.00 -0.22 -0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.4133 408.4275 420.2506 Red. masses -- 2.0948 2.2982 2.9400 Frc consts -- 0.1843 0.2259 0.3059 IR Inten -- 0.0027 8.6463 2.5190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.17 0.02 0.01 0.04 0.00 -0.12 0.01 2 6 0.00 0.00 -0.09 0.03 -0.02 -0.11 -0.06 0.02 -0.03 3 6 0.00 0.00 -0.10 0.02 -0.03 0.19 0.03 0.18 0.04 4 6 0.00 0.00 0.10 -0.02 -0.03 0.19 -0.03 0.18 0.04 5 6 0.00 0.00 0.09 -0.03 -0.02 -0.11 0.06 0.02 -0.03 6 6 0.00 -0.01 -0.17 -0.02 0.01 0.04 0.00 -0.12 0.01 7 1 0.00 0.02 0.58 0.03 0.03 -0.02 -0.03 -0.18 0.00 8 1 0.00 0.00 -0.10 0.06 -0.04 -0.43 -0.21 0.01 -0.12 9 1 0.00 0.00 0.10 -0.06 -0.04 -0.43 0.21 0.01 -0.12 10 1 0.00 -0.02 -0.58 -0.03 0.03 -0.02 0.03 -0.18 0.00 11 6 0.00 -0.01 0.03 -0.01 0.03 -0.06 0.17 -0.03 0.00 12 1 0.02 -0.01 -0.13 -0.07 0.04 -0.46 0.46 -0.04 -0.07 13 1 -0.02 -0.02 0.30 0.01 0.11 0.12 0.06 -0.30 0.03 14 6 0.00 0.01 -0.03 0.01 0.03 -0.06 -0.17 -0.03 0.00 15 1 -0.02 0.02 -0.30 -0.01 0.11 0.12 -0.06 -0.30 0.03 16 1 0.02 0.01 0.13 0.07 0.04 -0.46 -0.46 -0.04 -0.07 7 8 9 A A A Frequencies -- 475.7558 553.4531 576.4867 Red. masses -- 4.5759 6.5955 1.0734 Frc consts -- 0.6102 1.1903 0.2102 IR Inten -- 0.6890 0.8450 12.2889 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.11 0.00 0.28 0.02 -0.01 0.00 0.00 -0.01 2 6 0.17 -0.11 0.02 0.05 0.35 0.01 0.00 0.00 0.02 3 6 0.19 0.01 -0.06 -0.16 0.02 -0.01 0.00 0.00 -0.05 4 6 -0.19 0.01 -0.06 -0.16 -0.02 0.01 0.00 0.00 -0.05 5 6 -0.17 -0.11 0.02 0.05 -0.35 -0.01 0.00 0.00 0.02 6 6 -0.17 -0.11 0.00 0.28 -0.02 0.01 0.00 0.00 -0.01 7 1 0.23 0.04 0.01 0.15 -0.20 -0.03 0.00 0.00 0.11 8 1 0.08 -0.10 0.10 0.03 0.33 0.06 -0.01 0.01 0.25 9 1 -0.08 -0.10 0.10 0.03 -0.33 -0.06 0.01 0.01 0.25 10 1 -0.23 0.04 0.01 0.15 0.20 0.03 0.00 0.00 0.11 11 6 0.11 0.17 0.02 -0.16 -0.02 -0.01 0.00 0.00 0.01 12 1 -0.13 0.18 0.13 -0.15 -0.02 -0.09 0.02 0.00 -0.43 13 1 0.20 0.39 -0.02 -0.17 -0.02 0.08 -0.02 0.00 0.48 14 6 -0.11 0.17 0.02 -0.16 0.02 0.01 0.00 0.00 0.01 15 1 -0.20 0.39 -0.02 -0.17 0.02 -0.08 0.02 0.00 0.48 16 1 0.13 0.18 0.13 -0.15 0.02 0.09 -0.02 0.00 -0.43 10 11 12 A A A Frequencies -- 595.3510 707.5913 805.0294 Red. masses -- 1.1254 2.6691 1.2906 Frc consts -- 0.2350 0.7874 0.4928 IR Inten -- 0.0417 0.0476 71.2630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.04 0.00 0.00 0.07 0.02 -0.01 0.05 2 6 0.00 -0.01 0.05 0.00 0.00 -0.02 0.00 0.02 0.07 3 6 0.01 0.00 -0.03 -0.01 0.00 0.26 -0.01 0.00 -0.06 4 6 0.01 0.00 0.03 -0.01 0.00 -0.26 0.01 0.00 -0.06 5 6 0.00 0.01 -0.05 0.00 0.00 0.02 0.00 0.02 0.07 6 6 -0.01 0.00 0.04 0.00 0.00 -0.07 -0.02 -0.01 0.05 7 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.03 -0.03 -0.59 8 1 -0.01 0.00 0.20 0.02 -0.02 -0.48 0.00 0.00 -0.32 9 1 -0.01 0.00 -0.20 0.02 0.02 0.48 0.00 0.00 -0.32 10 1 0.00 0.00 0.12 0.00 0.00 -0.06 -0.03 -0.03 -0.59 11 6 0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 12 1 0.02 0.00 -0.45 0.01 0.00 -0.43 -0.01 -0.01 -0.06 13 1 -0.02 0.00 0.48 0.00 0.01 0.08 -0.02 -0.01 0.16 14 6 0.01 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 0.00 15 1 -0.02 0.00 -0.48 0.00 -0.01 -0.08 0.02 -0.01 0.16 16 1 0.02 0.00 0.45 0.01 0.00 0.43 0.01 -0.01 -0.06 13 14 15 A A A Frequencies -- 818.0232 836.9003 895.7345 Red. masses -- 5.4324 3.4458 1.5249 Frc consts -- 2.1418 1.4219 0.7208 IR Inten -- 3.6472 0.7353 0.0328 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.16 -0.01 -0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 0.21 -0.03 -0.12 0.16 -0.01 0.00 0.00 -0.10 3 6 -0.13 0.01 0.03 0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 0.01 0.03 0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 0.21 -0.03 -0.12 -0.16 0.01 0.00 0.00 0.10 6 6 -0.29 -0.16 -0.01 -0.06 -0.02 0.00 0.00 0.00 0.08 7 1 0.31 -0.04 0.20 -0.14 -0.11 0.00 -0.01 0.01 0.39 8 1 -0.09 0.20 0.11 -0.26 0.15 -0.04 -0.01 0.02 0.56 9 1 0.09 0.20 0.11 -0.26 -0.15 0.04 -0.01 -0.02 -0.56 10 1 -0.31 -0.04 0.20 -0.14 0.11 0.00 -0.01 -0.01 -0.39 11 6 -0.14 -0.05 -0.01 0.12 0.15 0.01 0.00 0.00 0.00 12 1 -0.01 -0.06 0.01 0.49 0.13 0.02 0.02 0.00 -0.06 13 1 -0.20 -0.21 -0.08 0.03 -0.11 0.00 0.00 -0.01 -0.10 14 6 0.14 -0.05 -0.01 0.12 -0.15 -0.01 0.00 0.00 0.00 15 1 0.20 -0.21 -0.08 0.03 0.11 0.00 0.00 0.01 0.10 16 1 0.01 -0.06 0.01 0.49 -0.13 -0.02 0.02 0.00 0.06 16 17 18 A A A Frequencies -- 951.9383 953.9987 958.9322 Red. masses -- 1.5671 1.5642 1.4505 Frc consts -- 0.8367 0.8387 0.7859 IR Inten -- 6.0175 2.6952 0.0514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.00 -0.03 -0.01 0.00 0.00 0.08 2 6 -0.05 0.08 0.00 -0.05 0.10 0.00 0.00 0.00 -0.11 3 6 0.03 -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 -0.03 -0.01 0.00 0.00 0.08 7 1 -0.08 -0.05 0.01 -0.08 -0.16 0.04 0.00 -0.03 -0.42 8 1 -0.05 0.07 0.00 -0.11 0.08 -0.04 -0.02 0.03 0.54 9 1 -0.05 -0.07 0.00 0.11 0.08 -0.04 0.02 0.03 0.54 10 1 -0.08 0.05 -0.01 0.08 -0.16 0.04 0.00 -0.03 -0.42 11 6 0.09 -0.08 0.00 0.07 -0.08 0.00 0.01 0.00 0.01 12 1 -0.43 -0.04 -0.01 -0.43 -0.04 -0.02 -0.03 0.00 -0.03 13 1 0.27 0.45 0.02 0.25 0.42 0.02 0.02 0.03 -0.10 14 6 0.09 0.08 0.00 -0.07 -0.08 0.00 -0.01 0.00 0.01 15 1 0.27 -0.45 -0.02 -0.25 0.42 0.02 -0.02 0.03 -0.10 16 1 -0.43 0.04 0.01 0.43 -0.04 -0.02 0.03 0.00 -0.03 19 20 21 A A A Frequencies -- 983.7208 1029.1519 1036.7692 Red. masses -- 1.6673 1.3926 1.3613 Frc consts -- 0.9506 0.8690 0.8621 IR Inten -- 0.0001 0.2402 187.4487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.14 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 -0.02 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 0.01 0.14 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.01 0.02 0.57 0.00 0.00 0.02 0.00 0.00 -0.01 8 1 0.01 -0.02 -0.37 0.00 0.00 -0.06 0.00 0.00 0.07 9 1 0.01 0.02 0.37 0.00 0.00 0.06 0.00 0.00 0.07 10 1 -0.01 -0.02 -0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 11 6 0.00 0.00 -0.01 -0.01 0.00 0.12 0.01 0.00 -0.12 12 1 0.00 0.00 0.05 0.02 0.00 -0.49 -0.02 0.00 0.49 13 1 -0.01 -0.01 0.07 0.03 0.01 -0.49 -0.02 0.00 0.49 14 6 0.00 0.00 0.01 -0.01 0.00 -0.12 -0.01 0.00 -0.12 15 1 -0.01 0.01 -0.07 0.03 -0.01 0.49 0.02 0.00 0.49 16 1 0.00 0.00 -0.05 0.02 0.00 0.49 0.02 0.00 0.49 22 23 24 A A A Frequencies -- 1098.9293 1163.4640 1194.3879 Red. masses -- 1.8779 1.4190 1.0637 Frc consts -- 1.3362 1.1317 0.8941 IR Inten -- 3.3473 16.1277 3.3882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 3 6 0.01 -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 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.03 0.34 -0.01 0.26 0.50 -0.02 0.29 0.56 -0.02 8 1 0.58 0.06 0.01 -0.31 -0.05 0.00 -0.30 0.01 -0.01 9 1 0.58 -0.06 -0.01 0.31 -0.05 0.00 -0.30 -0.01 0.01 10 1 0.03 -0.34 0.01 -0.26 0.50 -0.02 0.29 -0.56 0.02 11 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 12 1 0.07 0.01 0.00 -0.23 -0.03 -0.01 -0.04 0.00 0.00 13 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 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 -0.01 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1267.6370 1314.8583 1330.3923 Red. masses -- 1.3568 1.2505 1.1735 Frc consts -- 1.2846 1.2738 1.2237 IR Inten -- 0.0142 7.3935 33.0343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 2 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 3 6 0.07 -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 1 0.00 0.04 0.00 -0.17 -0.33 0.01 -0.06 -0.04 0.00 8 1 -0.67 0.04 -0.01 -0.16 -0.02 0.00 -0.21 0.02 0.00 9 1 0.67 0.04 -0.01 0.16 -0.02 0.00 -0.21 -0.02 0.00 10 1 0.00 0.04 0.00 0.17 -0.33 0.01 -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 0.14 0.02 0.01 -0.43 0.01 -0.02 -0.44 0.02 -0.02 13 1 -0.04 -0.08 0.00 -0.14 -0.34 -0.01 -0.18 -0.46 -0.01 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 -0.01 -0.18 0.46 0.01 16 1 -0.14 0.02 0.01 0.43 0.01 -0.02 -0.44 -0.02 0.02 28 29 30 A A A Frequencies -- 1354.4952 1377.9716 1414.7169 Red. masses -- 1.5145 1.7698 6.0133 Frc consts -- 1.6371 1.9799 7.0909 IR Inten -- 2.1052 4.1123 23.2669 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 0.02 -0.12 0.01 0.00 0.21 -0.01 2 6 0.08 -0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.01 3 6 -0.07 0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 -0.01 4 6 0.07 0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.01 5 6 -0.08 -0.05 0.00 -0.06 0.01 0.00 0.19 0.13 -0.01 6 6 -0.03 0.05 0.00 0.02 0.12 -0.01 0.00 -0.21 0.01 7 1 -0.15 -0.32 0.01 0.12 0.12 0.00 -0.24 -0.36 0.01 8 1 -0.20 -0.03 0.00 0.53 -0.03 0.01 -0.08 -0.06 0.00 9 1 0.20 -0.03 0.00 0.53 0.03 -0.01 -0.08 0.06 0.00 10 1 0.15 -0.32 0.01 0.12 -0.12 0.00 -0.24 0.36 -0.01 11 6 -0.04 -0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 12 1 0.34 -0.04 0.02 -0.34 0.04 -0.02 -0.23 0.02 -0.01 13 1 0.15 0.41 0.01 -0.04 -0.19 0.00 0.06 0.12 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 0.01 -0.04 0.19 0.00 0.06 -0.12 0.00 16 1 -0.34 -0.04 0.02 -0.34 -0.04 0.02 -0.23 -0.02 0.01 31 32 33 A A A Frequencies -- 1715.8829 1748.8057 1749.0758 Red. masses -- 10.1043 9.4633 9.7374 Frc consts -- 17.5280 17.0521 17.5513 IR Inten -- 0.3193 0.9162 1.3482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 0.01 -0.25 -0.14 0.00 -0.11 -0.10 0.00 2 6 0.40 0.18 0.00 0.23 0.11 0.00 0.07 0.07 0.00 3 6 -0.14 -0.07 -0.01 0.32 0.18 0.01 0.36 0.31 0.02 4 6 -0.14 0.07 0.01 -0.31 0.18 0.01 0.36 -0.31 -0.02 5 6 0.40 -0.18 0.00 -0.23 0.11 0.00 0.07 -0.07 0.00 6 6 -0.31 0.30 -0.01 0.25 -0.14 0.00 -0.11 0.10 0.00 7 1 -0.22 -0.05 0.00 -0.04 0.19 -0.01 -0.08 0.00 0.00 8 1 -0.04 0.17 -0.01 0.03 0.11 0.00 0.11 0.07 0.00 9 1 -0.04 -0.17 0.01 -0.03 0.11 0.00 0.11 -0.07 0.00 10 1 -0.22 0.05 0.00 0.04 0.19 -0.01 -0.08 0.00 0.00 11 6 0.07 0.06 0.00 -0.28 -0.17 -0.01 -0.31 -0.21 -0.02 12 1 0.01 0.06 0.00 0.03 -0.17 0.00 -0.02 -0.19 0.00 13 1 0.03 -0.01 0.00 -0.16 0.09 -0.01 -0.18 0.09 -0.01 14 6 0.07 -0.06 0.00 0.28 -0.17 -0.01 -0.31 0.21 0.02 15 1 0.03 0.01 0.00 0.16 0.09 -0.01 -0.18 -0.09 0.01 16 1 0.01 -0.06 0.00 -0.03 -0.17 0.00 -0.02 0.19 0.00 34 35 36 A A A Frequencies -- 1766.0998 2727.1018 2727.2373 Red. masses -- 9.7980 1.0942 1.0956 Frc consts -- 18.0061 4.7944 4.8014 IR Inten -- 0.0334 38.0475 42.2415 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.34 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 0.30 0.12 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 0.12 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.34 -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 1 0.03 -0.19 0.01 0.03 -0.02 0.00 -0.01 0.01 0.00 8 1 0.10 -0.15 0.01 0.00 0.09 0.00 0.00 -0.07 0.00 9 1 -0.10 -0.15 0.01 0.00 0.09 0.00 0.00 0.07 0.00 10 1 -0.03 -0.19 0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.00 11 6 -0.19 -0.12 -0.01 -0.04 0.05 0.00 0.04 -0.05 0.00 12 1 0.02 -0.13 0.00 -0.04 -0.47 0.00 0.04 0.46 0.00 13 1 -0.10 0.05 0.00 0.49 -0.18 0.02 -0.49 0.17 -0.02 14 6 0.19 -0.12 -0.01 0.04 0.05 0.00 0.04 0.05 0.00 15 1 0.10 0.05 0.00 -0.48 -0.18 0.02 -0.49 -0.18 0.02 16 1 -0.02 -0.13 0.00 0.04 -0.46 0.00 0.04 -0.47 0.00 37 38 39 A A A Frequencies -- 2745.0293 2748.6352 2755.6704 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7506 4.7596 4.8022 IR Inten -- 97.2946 38.9864 98.2289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 3 6 0.00 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 1 0.39 -0.20 0.01 0.32 -0.16 0.01 0.49 -0.25 0.02 8 1 0.01 0.54 -0.02 0.01 0.60 -0.02 -0.01 -0.44 0.02 9 1 -0.01 0.54 -0.02 0.01 -0.60 0.02 0.01 -0.44 0.02 10 1 -0.39 -0.20 0.01 0.32 0.16 -0.01 -0.49 -0.25 0.02 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 13 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 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 -- 2764.4992 2781.9798 2788.9007 Red. masses -- 1.0802 1.0544 1.0545 Frc consts -- 4.8640 4.8078 4.8325 IR Inten -- 190.3693 238.3157 116.1716 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 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 1 0.54 -0.27 0.02 0.03 -0.02 0.00 -0.06 0.03 0.00 8 1 -0.01 -0.35 0.01 0.00 -0.02 0.00 0.00 0.07 0.00 9 1 -0.01 0.35 -0.01 0.00 -0.02 0.00 0.00 -0.07 0.00 10 1 0.54 0.27 -0.02 -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 0.00 0.06 0.00 -0.01 -0.52 0.00 0.01 0.52 0.00 13 1 0.07 -0.03 0.00 -0.43 0.19 -0.02 0.42 -0.18 0.02 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 -0.02 0.42 0.18 -0.02 16 1 0.00 -0.06 0.00 0.01 -0.52 0.00 0.01 -0.52 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 561.12082 766.081741325.63228 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00031 Z 0.00000 0.00031 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) 0.15436 0.11306 0.06534 Rotational constants (GHZ): 3.21631 2.35581 1.36142 Zero-point vibrational energy 325833.4 (Joules/Mol) 77.87606 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.73 279.51 484.46 555.96 587.64 (Kelvin) 604.65 684.51 796.29 829.43 856.58 1018.06 1158.26 1176.95 1204.11 1288.76 1369.63 1372.59 1379.69 1415.35 1480.72 1491.68 1581.11 1673.96 1718.46 1823.84 1891.79 1914.14 1948.81 1982.59 2035.46 2468.77 2516.14 2516.53 2541.02 3923.69 3923.88 3949.48 3954.67 3964.79 3977.49 4002.64 4012.60 Zero-point correction= 0.124103 (Hartree/Particle) Thermal correction to Energy= 0.131219 Thermal correction to Enthalpy= 0.132163 Thermal correction to Gibbs Free Energy= 0.091615 Sum of electronic and zero-point Energies= 0.211395 Sum of electronic and thermal Energies= 0.218510 Sum of electronic and thermal Enthalpies= 0.219454 Sum of electronic and thermal Free Energies= 0.178906 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.341 27.506 85.341 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.564 21.544 17.670 Vibration 1 0.593 1.986 7.286 Vibration 2 0.635 1.848 2.187 Vibration 3 0.717 1.602 1.228 Vibration 4 0.755 1.499 1.014 Vibration 5 0.773 1.452 0.932 Vibration 6 0.783 1.426 0.891 Vibration 7 0.832 1.304 0.722 Vibration 8 0.909 1.132 0.537 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.725004D-42 -42.139660 -97.030152 Total V=0 0.878653D+15 14.943817 34.409411 Vib (Bot) 0.643013D-55 -55.191780 -127.083771 Vib (Bot) 1 0.143809D+02 1.157786 2.665902 Vib (Bot) 2 0.102860D+01 0.012248 0.028203 Vib (Bot) 3 0.552594D+00 -0.257594 -0.593132 Vib (Bot) 4 0.465798D+00 -0.331802 -0.764003 Vib (Bot) 5 0.433688D+00 -0.362823 -0.835430 Vib (Bot) 6 0.417741D+00 -0.379093 -0.872895 Vib (Bot) 7 0.352816D+00 -0.452452 -1.041809 Vib (Bot) 8 0.282611D+00 -0.548811 -1.263684 Vib (Bot) 9 0.265258D+00 -0.576331 -1.327051 Vib (Bot) 10 0.252008D+00 -0.598585 -1.378294 Vib (V=0) 0.779285D+02 1.891697 4.355792 Vib (V=0) 1 0.148896D+02 1.172883 2.700663 Vib (V=0) 2 0.164369D+01 0.215820 0.496944 Vib (V=0) 3 0.124522D+01 0.095248 0.219316 Vib (V=0) 4 0.118335D+01 0.073113 0.168350 Vib (V=0) 5 0.116188D+01 0.065161 0.150040 Vib (V=0) 6 0.115154D+01 0.061280 0.141102 Vib (V=0) 7 0.111195D+01 0.046084 0.106112 Vib (V=0) 8 0.107434D+01 0.031143 0.071709 Vib (V=0) 9 0.106601D+01 0.027759 0.063918 Vib (V=0) 10 0.105992D+01 0.025272 0.058191 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270224D+06 5.431724 12.507006 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005873 -0.000000511 -0.000004998 2 6 -0.000035751 -0.000029284 0.000042447 3 6 0.000019036 -0.000020428 -0.000023972 4 6 0.000020142 0.000020407 0.000024038 5 6 -0.000035942 0.000028522 -0.000042582 6 6 0.000005376 0.000000424 0.000005015 7 1 0.000011332 -0.000003422 0.000005340 8 1 -0.000009511 0.000013499 -0.000022029 9 1 -0.000009637 -0.000012988 0.000022042 10 1 0.000011359 0.000003532 -0.000005343 11 6 0.000011695 -0.000021084 0.000021758 12 1 -0.000000627 0.000003528 -0.000002844 13 1 -0.000001986 0.000000402 -0.000015142 14 6 0.000010950 0.000020938 -0.000021278 15 1 -0.000002086 -0.000000606 0.000014982 16 1 -0.000000222 -0.000002930 0.000002568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042582 RMS 0.000017756 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036423 RMS 0.000011586 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 --- 0.00010 0.00751 0.00976 0.01697 0.01842 Eigenvalues --- 0.02030 0.02119 0.02312 0.02338 0.02895 Eigenvalues --- 0.03046 0.04437 0.04448 0.08568 0.08594 Eigenvalues --- 0.10410 0.10602 0.10768 0.10933 0.11204 Eigenvalues --- 0.11217 0.14611 0.14728 0.15334 0.16533 Eigenvalues --- 0.18478 0.26233 0.26377 0.26902 0.26947 Eigenvalues --- 0.27525 0.27964 0.28033 0.28092 0.37859 Eigenvalues --- 0.38707 0.39880 0.42572 0.66335 0.71794 Eigenvalues --- 0.75035 0.76619 Angle between quadratic step and forces= 83.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02472045 RMS(Int)= 0.00014020 Iteration 2 RMS(Cart)= 0.00024220 RMS(Int)= 0.00003205 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54497 0.00002 0.00000 0.00002 0.00004 2.54501 R2 2.75574 0.00002 0.00000 -0.00013 -0.00010 2.75564 R3 2.05726 0.00001 0.00000 0.00006 0.00006 2.05732 R4 2.78446 -0.00003 0.00000 -0.00009 -0.00011 2.78435 R5 2.05982 -0.00001 0.00000 0.00002 0.00002 2.05985 R6 2.81082 0.00004 0.00000 0.00006 0.00003 2.81085 R7 2.53886 0.00000 0.00000 0.00013 0.00013 2.53899 R8 2.78446 -0.00003 0.00000 -0.00010 -0.00011 2.78435 R9 2.53886 0.00000 0.00000 0.00013 0.00013 2.53899 R10 2.54497 0.00002 0.00000 0.00002 0.00004 2.54501 R11 2.05982 -0.00001 0.00000 0.00003 0.00003 2.05985 R12 2.05726 0.00001 0.00000 0.00006 0.00006 2.05732 R13 2.03999 0.00000 0.00000 -0.00003 -0.00003 2.03996 R14 2.04076 0.00000 0.00000 0.00005 0.00005 2.04081 R15 2.04076 0.00000 0.00000 0.00005 0.00005 2.04081 R16 2.03999 0.00000 0.00000 -0.00003 -0.00003 2.03996 A1 2.10617 0.00000 0.00000 0.00006 0.00003 2.10619 A2 2.12948 0.00000 0.00000 -0.00005 -0.00003 2.12945 A3 2.04754 0.00000 0.00000 -0.00001 0.00001 2.04755 A4 2.13165 -0.00001 0.00000 0.00045 0.00037 2.13202 A5 2.12080 0.00001 0.00000 -0.00024 -0.00020 2.12060 A6 2.03073 -0.00001 0.00000 -0.00020 -0.00016 2.03056 A7 2.04402 0.00001 0.00000 0.00062 0.00049 2.04452 A8 2.09696 -0.00003 0.00000 -0.00072 -0.00066 2.09630 A9 2.14219 0.00002 0.00000 0.00011 0.00018 2.14236 A10 2.04402 0.00001 0.00000 0.00063 0.00049 2.04452 A11 2.14219 0.00002 0.00000 0.00011 0.00018 2.14236 A12 2.09696 -0.00003 0.00000 -0.00072 -0.00066 2.09630 A13 2.13165 0.00000 0.00000 0.00045 0.00037 2.13202 A14 2.03073 -0.00001 0.00000 -0.00020 -0.00016 2.03056 A15 2.12080 0.00001 0.00000 -0.00024 -0.00020 2.12060 A16 2.10616 0.00000 0.00000 0.00006 0.00003 2.10619 A17 2.04754 0.00000 0.00000 -0.00001 0.00001 2.04755 A18 2.12948 0.00000 0.00000 -0.00005 -0.00004 2.12945 A19 2.15337 0.00000 0.00000 0.00004 0.00004 2.15341 A20 2.15866 0.00000 0.00000 0.00001 0.00001 2.15867 A21 1.97115 0.00000 0.00000 -0.00005 -0.00005 1.97110 A22 2.15866 0.00000 0.00000 0.00001 0.00001 2.15867 A23 2.15337 0.00000 0.00000 0.00004 0.00004 2.15341 A24 1.97115 0.00000 0.00000 -0.00005 -0.00005 1.97110 D1 -0.00419 0.00000 0.00000 0.00176 0.00176 -0.00244 D2 -3.13985 -0.00001 0.00000 -0.00106 -0.00106 -3.14090 D3 3.13689 0.00000 0.00000 0.00192 0.00192 3.13881 D4 0.00123 -0.00001 0.00000 -0.00090 -0.00090 0.00034 D5 -0.02434 0.00000 0.00000 0.01021 0.01021 -0.01413 D6 3.11774 0.00000 0.00000 0.01005 0.01005 3.12779 D7 3.11774 0.00000 0.00000 0.01005 0.01005 3.12779 D8 -0.02336 0.00000 0.00000 0.00990 0.00990 -0.01346 D9 0.05737 -0.00001 0.00000 -0.02405 -0.02405 0.03332 D10 -3.07761 -0.00001 0.00000 -0.02679 -0.02679 -3.10440 D11 -3.08988 0.00001 0.00000 -0.02137 -0.02137 -3.11125 D12 0.05833 0.00001 0.00000 -0.02411 -0.02411 0.03422 D13 -0.08100 0.00001 0.00000 0.03397 0.03396 -0.04703 D14 3.05380 0.00001 0.00000 0.03677 0.03677 3.09057 D15 3.05380 0.00001 0.00000 0.03677 0.03677 3.09057 D16 -0.09459 0.00001 0.00000 0.03958 0.03958 -0.05501 D17 -0.00760 0.00000 0.00000 0.00319 0.00319 -0.00441 D18 3.13139 0.00001 0.00000 0.00450 0.00450 3.13589 D19 3.14099 0.00000 0.00000 0.00030 0.00030 3.14129 D20 -0.00321 0.00001 0.00000 0.00161 0.00161 -0.00159 D21 0.05737 -0.00001 0.00000 -0.02405 -0.02405 0.03332 D22 -3.08987 0.00001 0.00000 -0.02137 -0.02138 -3.11125 D23 -3.07761 -0.00001 0.00000 -0.02678 -0.02678 -3.10440 D24 0.05833 0.00001 0.00000 -0.02410 -0.02410 0.03422 D25 -0.00321 0.00001 0.00000 0.00161 0.00161 -0.00159 D26 3.14098 0.00000 0.00000 0.00031 0.00031 3.14129 D27 3.13139 0.00001 0.00000 0.00450 0.00450 3.13589 D28 -0.00761 0.00000 0.00000 0.00320 0.00320 -0.00441 D29 -0.00419 0.00000 0.00000 0.00176 0.00176 -0.00244 D30 3.13689 0.00000 0.00000 0.00192 0.00192 3.13881 D31 -3.13985 -0.00001 0.00000 -0.00106 -0.00106 -3.14090 D32 0.00123 -0.00001 0.00000 -0.00090 -0.00090 0.00034 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.086771 0.001800 NO RMS Displacement 0.024721 0.001200 NO Predicted change in Energy=-5.693892D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C8H8|XY3513|28-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.8515944039,-0.7270788084,-0.0542631182|C,0.693 4032518,-1.4133181906,-0.0913448487|C,-0.617089798,-0.7435034832,-0.02 00963257|C,-0.6171494514,0.7433756674,0.0201343974|C,0.6932915066,1.41 32951291,0.0913765435|C,1.8515373409,0.7271478497,0.0542882218|H,2.818 8129843,-1.2243838926,-0.1027202158|H,0.6775160573,-2.5003240706,-0.17 06620007|H,0.6773188423,2.5002985891,0.1706943685|H,2.8187168911,1.224 528808,0.1027403453|C,-1.7458885598,-1.4712989562,0.0136637864|H,-1.75 79301615,-2.5503534082,-0.0155051382|H,-2.7344176372,-1.0408476163,0.0 750031313|C,-1.7460068417,1.4710795511,-0.0136159459|H,-2.7345014133,1 .040548079,-0.0749485224|H,-1.7581409154,2.550131473,0.0155621712||Ver sion=EM64W-G09RevD.01|State=1-A|HF=0.0872913|RMSD=1.177e-009|RMSF=1.77 6e-005|ZeroPoint=0.1241034|Thermal=0.1312188|Dipole=0.0975501,0.000002 2,0.0000032|DipoleDeriv=-0.3283818,-0.0694823,0.0012269,-0.0619537,0.0 115417,0.0065163,-0.0064694,0.0102353,-0.1431054,-0.0449613,-0.041353, -0.0089319,-0.0028531,-0.3351988,-0.0065951,-0.0106611,-0.017528,-0.20 05475,0.1122197,-0.0477709,0.0023052,-0.2640207,0.0004649,-0.0067131,- 0.0121221,0.001168,0.1041002,0.1121973,0.0477786,-0.0023053,0.2640291, 0.0004919,-0.0067147,0.0121227,0.001167,0.1041011,-0.0449651,0.0413764 ,0.0089317,0.002876,-0.3351951,-0.0065945,0.0106614,-0.0175274,-0.2005 476,-0.3283922,0.0694553,-0.0012263,0.0619269,0.0115523,0.0065159,0.00 64695,0.0102356,-0.1431054,0.2813503,-0.0259519,-0.0042988,-0.1256886, 0.0957306,-0.0032544,-0.0100132,-0.0030239,0.1579006,0.0666686,-0.0189 254,0.0015519,-0.0022731,0.2930005,0.0091334,0.0035973,0.0117933,0.159 1987,0.0666667,0.0189074,-0.0015521,0.0022552,0.2930023,0.0091332,-0.0 035978,0.0117929,0.1591987,0.2813386,0.0259668,0.0042983,0.1257032,0.0 957427,-0.0032548,0.0100129,-0.0030233,0.1579005,-0.4859479,-0.1496305 ,-0.0000816,-0.0062247,-0.4456494,0.0019601,0.0045542,0.0042053,-0.458 846,0.1274702,0.0052916,0.0044088,0.1073886,0.3481572,-0.0034112,0.007 556,0.0040315,0.1875755,0.2715311,0.1156207,-0.0043029,-0.0513864,0.03 19299,0.0023653,-0.0101252,-0.0108988,0.1937225,-0.4859623,0.1496289,0 .0000817,0.0062223,-0.4456384,0.0019603,-0.0045554,0.0042055,-0.458846 7,0.2715357,-0.1156013,0.0043024,0.0514052,0.0319251,0.002365,0.010126 2,-0.0108982,0.1937224,0.1274803,-0.0053104,-0.004408,-0.1074062,0.348 1482,-0.0034106,-0.007556,0.0040314,0.1875757|Polar=107.2351174,0.0002 553,101.713575,-0.0003658,1.6724955,13.2562579|HyperPolar=45.1172166,0 .0003914,16.7326228,0.0019464,-0.0000982,-0.7926081,-0.0001772,4.38550 49,0.0002166,-0.0000253|PG=C01 [X(C8H8)]|NImag=0||0.74739184,0.1377358 6,0.62697205,0.00360608,0.03480780,0.13817661,-0.42554597,-0.19054659, -0.01003533,0.77748921,-0.22423227,-0.19201956,-0.00711652,0.14420244, 0.58947306,-0.01243187,-0.00744811,-0.05829898,0.00091523,0.03082399,0 .13838624,-0.06314077,-0.01146991,0.00037386,-0.19460546,0.09064003,0. 00833780,0.80346677,-0.00613705,0.00971226,0.00026791,0.09097774,-0.10 817617,-0.00517329,0.14362461,0.66169200,0.00095213,0.00102257,0.00608 539,0.00744541,-0.00497175,-0.06886010,-0.02204590,0.00753687,0.147992 15,-0.00736955,-0.00555810,-0.00032457,-0.00138675,0.02720710,0.001143 08,-0.06045495,-0.01294176,-0.00006418,0.80349060,0.00177420,0.0010891 9,0.00039623,0.01690687,-0.02880408,-0.00136269,0.01295559,-0.23324478 ,-0.00508599,-0.14361511,0.66166857,-0.00007140,-0.00033066,-0.0037667 0,0.00157555,-0.00206246,0.00637759,0.00006442,-0.00508591,-0.06910375 ,0.02204046,0.00754033,0.14799184,0.00399045,0.04592899,0.00313316,-0. 01118715,-0.00278050,-0.00007891,-0.00138323,-0.01690466,-0.00157532,- 0.19458975,-0.09098379,-0.00744441,0.77750972,0.02950829,-0.04776877,- 0.00367432,0.00278010,-0.00617369,-0.00040516,-0.02720491,-0.02880758, -0.00206246,-0.09064613,-0.10819040,-0.00497185,-0.14418752,0.58945031 ,0.00204766,-0.00349306,0.00589506,0.00007901,-0.00040514,0.00042684,- 0.00114299,-0.00136269,0.00637761,-0.00833667,-0.00517347,-0.06886017, -0.00092129,0.03082494,0.13838639,-0.06520491,-0.02172415,-0.00156131, 0.00399640,-0.02950421,-0.00204737,-0.00736984,-0.00177487,0.00007144, -0.06314200,0.00613125,-0.00095181,-0.42557825,0.22421315,0.01243452,0 .74741320,0.02173996,-0.26684882,-0.01534192,-0.04592491,-0.04777474,- 0.00349295,0.00555745,0.00108949,-0.00033069,0.01146406,0.00971365,0.0 0102242,0.19052749,-0.19198635,-0.00744820,-0.13772549,0.62694984,0.00 156249,-0.01534169,-0.06806444,-0.00313285,-0.00367440,0.00589509,0.00 032456,0.00039627,-0.00376670,-0.00037352,0.00026784,0.00608536,0.0100 3795,-0.00711699,-0.05829921,-0.00361215,0.03480833,0.13817674,-0.1801 7072,0.07536064,0.00722256,-0.04319436,0.00348770,0.00085225,-0.002034 16,-0.00080343,0.00002994,0.00014862,-0.00014148,-0.00001553,0.0001340 7,-0.00048702,-0.00001322,-0.00304193,0.01139280,0.00095221,0.22791930 ,0.07535920,-0.07266144,-0.00322448,-0.01061462,0.00734879,0.00019918, -0.00110642,-0.00112881,-0.00069976,-0.00011968,0.00006533,0.00000807, -0.00055311,-0.00301525,-0.00031598,0.02527493,-0.02848075,-0.00294523 ,-0.08768318,0.09791498,0.00716297,-0.00336677,-0.04241102,-0.00007329 ,0.00014923,0.00599736,0.00006671,-0.00065649,0.00853354,-0.00000199,- 0.00003084,-0.00012596,-0.00000336,-0.00035553,0.00117927,0.00196531,- 0.00264924,0.00686942,-0.00893200,0.00665759,0.02354199,-0.00718450,-0 .02995664,-0.00201071,-0.03346207,-0.00179659,-0.00016773,-0.00774340, 0.02756568,0.00227186,-0.00253761,0.00074904,0.00014318,-0.00004940,0. 00002262,-0.00000174,-0.00218452,-0.00126014,0.00003963,-0.00031049,-0 .00086235,-0.00009459,0.05623205,-0.01587200,-0.02924702,-0.00240864,- 0.00248030,-0.21759425,-0.01287697,0.01461462,-0.02299119,-0.00244757, 0.00139502,0.00029666,-0.00010299,-0.00011340,0.00051319,0.00005077,-0 .00148101,-0.00064071,-0.00065753,-0.00076405,0.00052203,0.00023920,0. 00427107,0.27014167,-0.00112590,-0.00243187,0.00636793,0.00006614,-0.0 1281434,-0.04263325,0.00098609,-0.00265293,0.00683777,0.00008910,-0.00 009972,0.00122910,0.00012357,0.00001623,-0.00003307,-0.00002733,-0.000 52201,0.00838050,-0.00008943,0.00024553,-0.00250857,-0.00030324,0.0181 9555,0.02376677,-0.00218474,0.00126002,-0.00003952,-0.00004940,-0.0000 2266,0.00000173,-0.00253745,-0.00074927,-0.00014315,-0.00774008,-0.027 56448,-0.00227160,-0.03346224,0.00181112,0.00016870,-0.00718815,0.0299 5843,0.00201099,0.00006837,0.00043249,0.00004176,0.00000229,-0.0000568 9,0.00001255,0.05623256,0.00148089,-0.00064050,-0.00065755,0.00011336, 0.00051320,0.00005077,-0.00139525,0.00029648,-0.00010299,-0.01461341,- 0.02299450,-0.00244768,0.00249480,-0.21759452,-0.01287713,0.01587379,- 0.02924343,-0.00240859,0.00007262,-0.00025605,0.00000446,0.00005691,-0 .00024694,0.00004714,-0.00428800,0.27014161,0.00002744,-0.00052200,0.0 0838050,-0.00012358,0.00001622,-0.00003307,-0.00008907,-0.00009974,0.0 0122910,-0.00098582,-0.00265286,0.00683778,-0.00006517,-0.01281451,-0. 04263309,0.00112617,-0.00243197,0.00636794,0.00000385,0.00004941,-0.00 043492,-0.00001256,0.00004714,-0.00094406,0.00030161,0.01819580,0.0237 6659,-0.00303906,-0.01139083,-0.00095193,0.00013398,0.00048727,0.00001 325,0.00014860,0.00014148,0.00001553,-0.00203431,0.00080335,-0.0000298 3,-0.04319487,-0.00349170,-0.00085201,-0.18015904,-0.07536916,-0.00722 161,0.00076440,0.00033097,0.00003117,0.00006841,-0.00007259,-0.0000038 5,-0.00031062,0.00076399,0.00008940,0.22790564,-0.02527295,-0.02848367 ,-0.00294518,0.00055336,-0.00301517,-0.00031598,0.00011969,0.00006535, 0.00000807,0.00110634,-0.00112866,-0.00069977,0.01061063,0.00734935,0. 00019906,-0.07536774,-0.07267329,-0.00322467,-0.00033085,-0.00066479,- 0.00006602,-0.00043246,-0.00025609,0.00004941,0.00086228,0.00052216,0. 00024553,0.08769353,0.09792880,-0.00196506,-0.00264934,0.00686944,0.00 000339,-0.00035553,0.00117927,0.00000199,-0.00003084,-0.00012596,-0.00 006660,-0.00065651,0.00853353,0.00007355,0.00014925,0.00599735,-0.0071 6201,-0.00336696,-0.04241091,-0.00003117,-0.00006603,0.00008707,-0.000 04176,0.00000445,-0.00043492,0.00009456,0.00023921,-0.00250857,0.00893 042,0.00665785,0.02354187,0.00063022,0.00725919,0.00044758,-0.06713808 ,-0.00548577,0.00296804,-0.41447215,-0.22622057,0.01102878,0.00081030, -0.03017712,-0.00012425,-0.00179775,-0.00002353,-0.00015764,0.00172864 ,-0.00278635,-0.00013214,-0.00003347,-0.00056048,-0.00013449,-0.001967 75,0.00061598,0.00017599,0.00009973,0.00033796,0.00000116,0.00004031,0 .00002939,0.00000684,0.71260528,0.00440136,0.00220261,0.00006329,-0.00 499064,0.01052472,0.00026077,-0.22459357,-0.21328215,0.00647203,-0.024 40414,-0.04235531,0.00029896,-0.00137490,-0.00316627,-0.00022570,0.000 36013,-0.00244234,-0.00018032,0.00008718,0.00019402,0.00006081,0.00103 330,-0.00050855,0.00001082,-0.00066459,-0.00032041,-0.00004913,0.00018 062,0.00016257,0.00001348,0.18222725,0.54789401,0.00016461,-0.00024601 ,0.00080871,0.00294356,0.00045177,0.00637542,0.01117863,0.00685135,-0. 05830922,-0.00024619,-0.00020533,0.00488776,-0.00004466,-0.00011178,0. 00087318,-0.00004797,0.00001007,0.00008486,0.00000809,0.00005139,-0.00 024456,0.00012832,-0.00004640,-0.00043430,-0.00000227,-0.00000944,-0.0 0015724,0.00000060,0.00001158,-0.00013555,-0.02333096,0.00249509,0.128 63516,0.00012872,-0.00003891,-0.00000120,-0.00124951,-0.00105650,-0.00 018684,-0.00577022,-0.03088517,-0.00023288,-0.00191687,-0.00069001,0.0 0050027,-0.00007359,-0.00039349,-0.00004582,-0.00001694,-0.00006453,-0 .00001537,-0.00003367,0.00002970,0.00002762,-0.00100367,0.00011250,0.0 0009865,-0.00008667,-0.00007696,0.00000401,-0.00000177,0.00001205,0.00 000446,-0.03402173,0.00144357,-0.00030066,0.04682378,0.00064498,-0.000 17124,-0.00001238,-0.00111602,0.00000631,0.00018696,-0.01485004,-0.029 17159,-0.00028700,-0.00145762,-0.00107725,-0.00024469,0.00004811,-0.00 014925,0.00002485,0.00001449,-0.00023110,-0.00001394,-0.00016705,0.000 17725,-0.00000073,-0.00009373,0.00046174,0.00001691,-0.00005546,-0.000 11937,-0.00001482,-0.00006438,-0.00006154,-0.00000996,-0.00136333,-0.2 2616198,-0.00503255,0.01100536,0.27163276,0.00000559,0.00007333,-0.000 04701,-0.00022211,0.00016947,-0.00381969,0.00018586,0.00054003,0.00652 475,0.00053339,-0.00017856,0.00838959,-0.00002685,0.00016177,-0.000560 95,0.00001357,-0.00004026,-0.00019905,-0.00000599,-0.00002870,0.000385 57,0.00008258,-0.00002949,0.00045447,0.00001987,-0.00001575,0.00027452 ,-0.00000399,-0.00000937,0.00007514,-0.00039220,-0.00522160,-0.0409206 3,-0.00094685,0.00639369,0.02152196,0.00001650,0.00014179,0.00000033,- 0.00197724,-0.00125606,0.00050980,-0.04200791,0.00201093,0.00241139,-0 .00098374,-0.00122441,-0.00021052,0.00004783,0.00030739,0.00003222,-0. 00002956,-0.00014876,0.00000633,-0.00020777,0.00006546,-0.00004945,0.0 0009202,-0.00000537,-0.00000601,0.00003573,-0.00009736,-0.00000885,-0. 00004666,-0.00004847,-0.00000499,-0.19308282,0.06964858,0.00953288,-0. 00285020,0.00754409,0.00077627,0.24101846,-0.00055037,0.00031615,0.000 02548,-0.00115470,-0.00095180,-0.00022420,-0.01379120,0.00760761,0.000 74859,-0.00103362,-0.00023271,0.00014612,0.00003298,-0.00004085,-0.000 02150,0.00020522,0.00022135,0.00001444,0.00005862,-0.00009771,0.000009 79,0.00001777,-0.00008765,-0.00000576,0.00003504,0.00007674,0.00000900 ,-0.00003356,-0.00001858,0.00000110,0.07144873,-0.06520662,-0.00436653 ,0.02045489,-0.01537654,-0.00164868,-0.07561202,0.07491900,0.00001876, -0.00007924,-0.00021229,0.00052506,-0.00020914,0.00860710,0.00181552,- 0.00032732,0.00661373,-0.00022946,0.00018093,-0.00330558,0.00003767,-0 .00005126,0.00008778,-0.00001203,0.00003528,0.00033112,0.00001903,0.00 006247,-0.00081661,-0.00002385,0.00004297,-0.00008132,-0.00000817,0.00 001469,-0.00008436,0.00000396,0.00000429,0.00000779,0.00977579,-0.0041 7780,-0.04236008,0.00113940,-0.00103893,0.00858946,-0.01311553,0.00534 387,0.02210096,0.00172845,0.00278668,0.00013214,-0.00179785,0.00002365 ,0.00015767,0.00080589,0.03018066,0.00012432,-0.41451019,0.22620530,-0 .01102622,-0.06713880,0.00547955,-0.00296760,0.00063113,-0.00725931,-0 .00044758,0.00004033,-0.00002940,-0.00000684,0.00009970,-0.00033792,-0 .00000115,-0.00196758,-0.00061609,-0.00017597,-0.00003351,0.00056046,0 .00013449,-0.00278389,-0.00360726,0.00005484,0.00007550,-0.00039766,-0 .00005655,-0.00069286,-0.00069360,0.00013426,0.71263600,-0.00035979,-0 .00244214,-0.00018030,0.00137500,-0.00316616,-0.00022568,0.02440766,-0 .04235097,0.00029876,0.22457846,-0.21324623,0.00646913,0.00498435,0.01 052554,0.00026053,-0.00440147,0.00220166,0.00006328,-0.00018063,0.0001 6255,0.00001348,0.00066462,-0.00032039,-0.00004913,-0.00103340,-0.0005 0869,0.00001081,-0.00008719,0.00019406,0.00006082,0.00360751,-0.005999 15,0.00017392,0.00024329,0.00034767,-0.00019345,-0.00049754,-0.0018827 3,0.00019880,-0.18221585,0.54786569,0.00004796,0.00001005,0.00008486,0 .00004468,-0.00011179,0.00087318,0.00024633,-0.00020560,0.00488777,-0. 01117608,0.00684843,-0.05830883,-0.00294310,0.00045150,0.00637544,-0.0 0016460,-0.00024598,0.00080871,-0.00000060,0.00001158,-0.00013555,0.00 000227,-0.00000944,-0.00015724,-0.00012830,-0.00004641,-0.00043430,-0. 00000810,0.00005139,-0.00024456,-0.00005482,0.00017395,0.00136171,-0.0 0002988,0.00001099,-0.00039932,0.00006838,-0.00003815,-0.00006573,0.02 332600,0.00250031,0.12863451,-0.00002955,0.00014874,-0.00000633,0.0000 4785,-0.00030738,-0.00003221,-0.00098392,0.00122435,0.00021050,-0.0420 0898,-0.00201495,-0.00241112,-0.00197744,0.00125598,-0.00050970,0.0000 1646,-0.00014181,-0.00000034,-0.00004667,0.00004847,0.00000499,0.00003 573,0.00009736,0.00000884,0.00009202,0.00000538,0.00000601,-0.00020776 ,-0.00006547,0.00004945,-0.00069295,0.00049765,-0.00006837,-0.00002527 ,0.00034488,-0.00000150,0.00069354,0.00048329,-0.00005627,-0.19307146, -0.06965900,-0.00953152,0.24100642,-0.00020524,0.00022134,0.00001444,- 0.00003298,-0.00004088,-0.00002150,0.00103356,-0.00023254,0.00014616,0 .01378718,0.00760857,0.00074830,0.00115462,-0.00095161,-0.00022430,0.0 0055034,0.00031618,0.00002548,0.00003356,-0.00001858,0.00000110,-0.000 03505,0.00007674,0.00000900,-0.00001776,-0.00008765,-0.00000575,-0.000 05863,-0.00009772,0.00000980,0.00069370,-0.00188264,-0.00003817,-0.000 13231,0.00022036,0.00001989,-0.00048328,0.00053383,-0.00001352,-0.0714 5923,-0.06521798,-0.00436679,0.07562563,0.07493133,0.00001203,0.000035 29,0.00033112,-0.00003767,-0.00005126,0.00008778,0.00022943,0.00018094 ,-0.00330561,-0.00181509,-0.00032745,0.00661378,-0.00052498,-0.0002092 1,0.00860712,-0.00001874,-0.00007924,-0.00021228,-0.00000396,0.0000042 9,0.00000779,0.00000817,0.00001469,-0.00008436,0.00002384,0.00004297,- 0.00008133,-0.00001904,0.00006247,-0.00081661,-0.00013427,0.00019879,- 0.00006573,0.00002408,0.00001398,0.00031008,0.00005627,-0.00001352,0.0 0027785,-0.00977445,-0.00417810,-0.04235993,0.01311366,0.00534457,0.02 210072,-0.00001695,0.00006455,0.00001537,-0.00007361,0.00039350,0.0000 4582,-0.00191705,0.00068994,-0.00050018,-0.00577401,0.03088713,0.00023 314,-0.00124963,0.00105636,0.00018680,0.00012877,0.00003893,0.00000120 ,-0.00000178,-0.00001204,-0.00000446,-0.00008668,0.00007697,-0.0000040 1,-0.00100367,-0.00011261,-0.00009863,-0.00003368,-0.00002972,-0.00002 762,0.00007549,-0.00024331,0.00002988,0.00002233,-0.00003670,0.0000390 1,-0.00002525,0.00013229,-0.00002408,-0.03402145,-0.00142723,0.0003010 7,-0.00284795,-0.02045389,-0.00113934,0.04682535,-0.00001447,-0.000231 09,-0.00001394,-0.00004811,-0.00014922,0.00002486,0.00145756,-0.001077 07,-0.00024481,0.01485191,-0.02916772,-0.00028729,0.00111588,0.0000064 9,0.00018699,-0.00064495,-0.00017129,-0.00001238,0.00006439,-0.0000615 4,-0.00000996,0.00005546,-0.00011936,-0.00001482,0.00009360,0.00046173 ,0.00001690,0.00016703,0.00017726,-0.00000073,0.00039764,0.00034768,0. 00001099,0.00003673,-0.00032612,0.00000764,-0.00034490,0.00022034,0.00 001398,0.00137983,-0.22616257,-0.00503408,-0.00754317,-0.01537897,-0.0 0103912,-0.01102436,0.27163154,-0.00001358,-0.00004027,-0.00019905,0.0 0002684,0.00016176,-0.00056095,-0.00053330,-0.00017860,0.00838961,-0.0 0018582,0.00053960,0.00652472,0.00022211,0.00016949,-0.00381970,-0.000 00560,0.00007334,-0.00004701,0.00000399,-0.00000937,0.00007514,-0.0000 1986,-0.00001575,0.00027452,-0.00008257,-0.00002950,0.00045447,0.00000 599,-0.00002870,0.00038557,0.00005656,-0.00019344,-0.00039932,-0.00003 901,0.00000763,-0.00057893,0.00000150,0.00001989,0.00031008,0.00039270 ,-0.00522318,-0.04092054,-0.00077610,-0.00164875,0.00858952,0.00094605 ,0.00639579,0.02152182||-0.00000587,0.00000051,0.00000500,0.00003575,0 .00002928,-0.00004245,-0.00001904,0.00002043,0.00002397,-0.00002014,-0 .00002041,-0.00002404,0.00003594,-0.00002852,0.00004258,-0.00000538,-0 .00000042,-0.00000501,-0.00001133,0.00000342,-0.00000534,0.00000951,-0 .00001350,0.00002203,0.00000964,0.00001299,-0.00002204,-0.00001136,-0. 00000353,0.00000534,-0.00001169,0.00002108,-0.00002176,0.00000063,-0.0 0000353,0.00000284,0.00000199,-0.00000040,0.00001514,-0.00001095,-0.00 002094,0.00002128,0.00000209,0.00000061,-0.00001498,0.00000022,0.00000 293,-0.00000257|||@ RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 20:54:45 2018.