Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7820. 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 14-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3 _diene_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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; ------------------- exercise3_diene_pm6 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.51565 -1.17094 -0.23119 C 1.42793 -1.40192 0.5414 C 0.4897 -0.33519 0.88071 C 0.76274 0.99857 0.35239 C 1.93581 1.17366 -0.49841 C 2.77857 0.14906 -0.76696 H -1.24501 0.12945 2.08544 H 3.21972 -1.96619 -0.47657 H 1.21506 -2.39382 0.93896 C -0.67832 -0.62059 1.54621 C -0.1293 2.02189 0.52471 H 2.10985 2.17182 -0.90125 H 3.66156 0.27921 -1.38885 H -0.05799 2.94958 -0.03008 H -0.90994 -1.6271 1.87109 H -0.88661 2.04199 1.3008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 estimate D2E/DX2 ! ! R2 R(1,6) 1.4486 estimate D2E/DX2 ! ! R3 R(1,8) 1.0901 estimate D2E/DX2 ! ! R4 R(2,3) 1.4606 estimate D2E/DX2 ! ! R5 R(2,9) 1.0896 estimate D2E/DX2 ! ! R6 R(3,4) 1.4603 estimate D2E/DX2 ! ! R7 R(3,10) 1.3743 estimate D2E/DX2 ! ! R8 R(4,5) 1.4597 estimate D2E/DX2 ! ! R9 R(4,11) 1.3684 estimate D2E/DX2 ! ! R10 R(5,6) 1.3536 estimate D2E/DX2 ! ! R11 R(5,12) 1.0904 estimate D2E/DX2 ! ! R12 R(6,13) 1.0878 estimate D2E/DX2 ! ! R13 R(7,10) 1.0837 estimate D2E/DX2 ! ! R14 R(10,15) 1.0827 estimate D2E/DX2 ! ! R15 R(11,14) 1.0833 estimate D2E/DX2 ! ! R16 R(11,16) 1.0845 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.815 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.5222 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.662 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6004 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.3609 estimate D2E/DX2 ! ! A6 A(3,2,9) 117.0387 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.5737 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.4498 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.586 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.0789 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.0341 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.5028 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.683 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.964 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.35 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.2222 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.8899 estimate D2E/DX2 ! ! A18 A(5,6,13) 121.8865 estimate D2E/DX2 ! ! A19 A(3,10,7) 122.7958 estimate D2E/DX2 ! ! A20 A(3,10,15) 121.3445 estimate D2E/DX2 ! ! A21 A(7,10,15) 112.4716 estimate D2E/DX2 ! ! A22 A(4,11,14) 122.2076 estimate D2E/DX2 ! ! A23 A(4,11,16) 123.997 estimate D2E/DX2 ! ! A24 A(14,11,16) 113.3653 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.8431 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.245 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.4657 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.4462 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0901 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.4871 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.7928 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.2157 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.1722 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 173.1126 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9122 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -6.9718 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 1.1737 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 174.093 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -171.6815 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 1.2378 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 160.348 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 2.7002 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -26.9996 estimate D2E/DX2 ! ! D20 D(4,3,10,15) 175.3526 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -1.958 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 178.6556 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -174.9165 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 5.6971 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -166.493 estimate D2E/DX2 ! ! D26 D(3,4,11,16) 21.538 estimate D2E/DX2 ! ! D27 D(5,4,11,14) 6.2553 estimate D2E/DX2 ! ! D28 D(5,4,11,16) -165.7137 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 1.338 estimate D2E/DX2 ! ! D30 D(4,5,6,13) -179.1022 estimate D2E/DX2 ! ! D31 D(12,5,6,1) -179.3024 estimate D2E/DX2 ! ! D32 D(12,5,6,13) 0.2574 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 2.515651 -1.170935 -0.231190 2 6 0 1.427933 -1.401918 0.541399 3 6 0 0.489703 -0.335189 0.880711 4 6 0 0.762738 0.998567 0.352386 5 6 0 1.935811 1.173657 -0.498405 6 6 0 2.778571 0.149057 -0.766962 7 1 0 -1.245007 0.129446 2.085437 8 1 0 3.219717 -1.966186 -0.476572 9 1 0 1.215057 -2.393816 0.938955 10 6 0 -0.678324 -0.620593 1.546209 11 6 0 -0.129303 2.021892 0.524713 12 1 0 2.109850 2.171823 -0.901251 13 1 0 3.661560 0.279211 -1.388845 14 1 0 -0.057985 2.949582 -0.030084 15 1 0 -0.909937 -1.627100 1.871087 16 1 0 -0.886606 2.041986 1.300801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457491 1.460589 0.000000 4 C 2.849562 2.498107 1.460336 0.000000 5 C 2.429965 2.823600 2.503958 1.459658 0.000000 6 C 1.448640 2.437531 2.861510 2.457273 1.353578 7 H 4.604378 3.445829 2.162515 2.791035 4.228974 8 H 1.090113 2.136622 3.457650 3.938741 3.392271 9 H 2.134531 1.089600 2.183455 3.472307 3.913100 10 C 3.696417 2.460982 1.374274 2.474581 3.772729 11 C 4.214418 3.761348 2.462871 1.368440 2.455803 12 H 3.433320 3.913806 3.476402 2.182395 1.090371 13 H 2.180870 3.397223 3.948297 3.457243 2.138019 14 H 4.862377 4.633584 3.452424 2.150890 2.710804 15 H 4.045035 2.698965 2.146828 3.463874 4.642953 16 H 4.923943 4.218324 2.778788 2.169919 3.457915 6 7 8 9 10 6 C 0.000000 7 H 4.932114 0.000000 8 H 2.180181 5.557816 0.000000 9 H 3.438158 3.705831 2.491033 0.000000 10 C 4.230041 1.083723 4.593146 2.664201 0.000000 11 C 3.692109 2.694811 5.303138 4.634369 2.885759 12 H 2.134667 4.934235 4.305261 5.003206 4.643443 13 H 1.087818 6.013939 2.463590 4.306867 5.315899 14 H 4.053638 3.719895 5.925155 5.577775 3.951667 15 H 4.870229 1.801020 4.762407 2.443834 1.082703 16 H 4.614363 2.098074 6.007195 4.921815 2.681964 11 12 13 14 15 11 C 0.000000 12 H 2.658883 0.000000 13 H 4.590129 2.495502 0.000000 14 H 1.083280 2.462387 4.776204 0.000000 15 H 3.967021 5.588988 5.929567 5.028548 0.000000 16 H 1.084539 3.720839 5.570223 1.811518 3.713215 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 1.845190 -0.737331 -0.004364 2 6 0 0.674038 -1.416618 0.014299 3 6 0 -0.611716 -0.724490 0.047674 4 6 0 -0.593349 0.735704 0.056479 5 6 0 0.701855 1.406830 0.005111 6 6 0 1.862900 0.711190 -0.010068 7 1 0 -2.742883 -1.034719 0.243516 8 1 0 2.804271 -1.255253 -0.020607 9 1 0 0.650130 -2.505928 0.006472 10 6 0 -1.785258 -1.428867 -0.075946 11 6 0 -1.753144 1.456401 -0.033513 12 1 0 0.693515 2.497062 -0.010189 13 1 0 2.830268 1.208164 -0.033850 14 1 0 -1.757710 2.519157 -0.243334 15 1 0 -1.788250 -2.508552 -0.156686 16 1 0 -2.732430 1.063157 0.216650 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2786274 2.3357598 1.3665398 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 186.7677676456 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) = 0.976637308054E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0039 ********************************************************************** 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 -- -1.08961 -1.00570 -0.98169 -0.89221 -0.83463 Alpha occ. eigenvalues -- -0.76612 -0.71639 -0.62526 -0.59975 -0.58439 Alpha occ. eigenvalues -- -0.52434 -0.52139 -0.50028 -0.49436 -0.48026 Alpha occ. eigenvalues -- -0.44739 -0.42726 -0.39198 -0.38841 -0.30925 Alpha virt. eigenvalues -- -0.03058 0.03837 0.03897 0.09694 0.14719 Alpha virt. eigenvalues -- 0.14897 0.16374 0.17283 0.18947 0.19712 Alpha virt. eigenvalues -- 0.19856 0.21261 0.21640 0.22043 0.22205 Alpha virt. eigenvalues -- 0.22470 0.22688 0.22954 0.23024 0.24106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.135866 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.171624 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.942613 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.949190 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166189 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139618 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842574 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854094 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848718 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.357076 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.351639 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848992 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 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 C 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 0.853357 0.000000 0.000000 0.000000 14 H 0.000000 0.847506 0.000000 0.000000 15 H 0.000000 0.000000 0.849052 0.000000 16 H 0.000000 0.000000 0.000000 0.841891 Mulliken charges: 1 1 C -0.135866 2 C -0.171624 3 C 0.057387 4 C 0.050810 5 C -0.166189 6 C -0.139618 7 H 0.157426 8 H 0.145906 9 H 0.151282 10 C -0.357076 11 C -0.351639 12 H 0.151008 13 H 0.146643 14 H 0.152494 15 H 0.150948 16 H 0.158109 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010040 2 C -0.020342 3 C 0.057387 4 C 0.050810 5 C -0.015181 6 C 0.007025 10 C -0.048702 11 C -0.041036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3070 Y= 0.0264 Z= 0.3047 Tot= 0.4334 N-N= 1.867677676456D+02 E-N=-3.233935892922D+02 KE=-2.478527780032D+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 -0.004020642 -0.007436782 0.004773978 2 6 0.007039217 -0.004250105 -0.006161495 3 6 -0.036625824 -0.014609669 0.015499197 4 6 -0.025883237 0.029681632 -0.001273529 5 6 0.008303228 -0.002082823 -0.006092412 6 6 -0.002879901 0.008362947 -0.000880933 7 1 -0.006032215 -0.000919161 -0.012487374 8 1 -0.000137606 0.000497720 0.000274394 9 1 0.000195981 0.000092117 0.000317816 10 6 0.040741891 0.002411557 0.011938970 11 6 0.023271282 -0.007461343 0.003522443 12 1 0.000085426 -0.000133278 0.000329697 13 1 0.000324301 0.000030155 0.000008802 14 1 0.000569823 -0.001424427 0.002691783 15 1 -0.003054410 0.001349264 -0.004735683 16 1 -0.001897313 -0.004107804 -0.007725654 ------------------------------------------------------------------- Cartesian Forces: Max 0.040741891 RMS 0.011611821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030053515 RMS 0.006037872 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 --- 0.01300 0.01568 0.01682 0.01828 0.01899 Eigenvalues --- 0.02027 0.02086 0.02188 0.02392 0.02429 Eigenvalues --- 0.02506 0.02558 0.02846 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21998 0.22424 0.24368 0.24718 Eigenvalues --- 0.24847 0.34770 0.34800 0.34859 0.35066 Eigenvalues --- 0.35289 0.35451 0.35458 0.35548 0.35601 Eigenvalues --- 0.35670 0.36942 0.37992 0.50164 0.51278 Eigenvalues --- 0.51754 0.53409 RFO step: Lambda=-1.52000184D-02 EMin= 1.30023238D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04311108 RMS(Int)= 0.01263547 Iteration 2 RMS(Cart)= 0.01237516 RMS(Int)= 0.00383866 Iteration 3 RMS(Cart)= 0.00042938 RMS(Int)= 0.00381521 Iteration 4 RMS(Cart)= 0.00000234 RMS(Int)= 0.00381521 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00381521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 -0.00476 0.00000 -0.00893 -0.00902 2.54971 R2 2.73753 0.00648 0.00000 0.01523 0.01511 2.75264 R3 2.06001 -0.00051 0.00000 -0.00141 -0.00141 2.05860 R4 2.76011 0.00657 0.00000 0.01755 0.01759 2.77770 R5 2.05905 -0.00001 0.00000 -0.00002 -0.00002 2.05903 R6 2.75963 0.01816 0.00000 0.04829 0.04841 2.80805 R7 2.59700 -0.03005 0.00000 -0.05815 -0.05815 2.53885 R8 2.75835 0.00694 0.00000 0.01852 0.01860 2.77696 R9 2.58598 -0.02421 0.00000 -0.04586 -0.04586 2.54012 R10 2.55789 -0.00383 0.00000 -0.00720 -0.00725 2.55065 R11 2.06050 -0.00023 0.00000 -0.00063 -0.00063 2.05987 R12 2.05568 0.00026 0.00000 0.00072 0.00072 2.05639 R13 2.04794 -0.00370 0.00000 -0.00997 -0.00997 2.03797 R14 2.04601 -0.00202 0.00000 -0.00544 -0.00544 2.04058 R15 2.04710 -0.00256 0.00000 -0.00690 -0.00690 2.04020 R16 2.04948 -0.00428 0.00000 -0.01158 -0.01158 2.03791 A1 2.10862 0.00116 0.00000 0.00149 0.00138 2.11000 A2 2.12096 -0.00048 0.00000 -0.00012 -0.00012 2.12085 A3 2.05359 -0.00068 0.00000 -0.00130 -0.00129 2.05230 A4 2.12233 0.00113 0.00000 0.00377 0.00383 2.12616 A5 2.11815 -0.00055 0.00000 -0.00181 -0.00188 2.11627 A6 2.04271 -0.00058 0.00000 -0.00197 -0.00203 2.04068 A7 2.05205 -0.00200 0.00000 -0.00477 -0.00472 2.04733 A8 2.10225 -0.00358 0.00000 -0.01299 -0.01341 2.08884 A9 2.12208 0.00573 0.00000 0.02232 0.02194 2.14401 A10 2.06087 -0.00372 0.00000 -0.01047 -0.01077 2.05009 A11 2.11244 0.00770 0.00000 0.03053 0.02976 2.14220 A12 2.10317 -0.00374 0.00000 -0.01287 -0.01372 2.08945 A13 2.12377 0.00083 0.00000 0.00271 0.00289 2.12666 A14 2.04141 -0.00045 0.00000 -0.00157 -0.00167 2.03974 A15 2.11796 -0.00038 0.00000 -0.00118 -0.00126 2.11669 A16 2.09827 0.00263 0.00000 0.00786 0.00779 2.10607 A17 2.05757 -0.00136 0.00000 -0.00414 -0.00416 2.05341 A18 2.12732 -0.00127 0.00000 -0.00362 -0.00364 2.12368 A19 2.14319 0.00291 0.00000 0.04447 0.02593 2.16912 A20 2.11786 0.00239 0.00000 0.04152 0.02299 2.14085 A21 1.96300 -0.00020 0.00000 0.02860 0.01006 1.97306 A22 2.13292 0.00096 0.00000 0.00891 0.00688 2.13980 A23 2.16416 -0.00072 0.00000 -0.00063 -0.00267 2.16149 A24 1.97860 0.00031 0.00000 0.00527 0.00323 1.98183 D1 -0.01471 0.00042 0.00000 0.00819 0.00802 -0.00669 D2 3.12841 0.00084 0.00000 0.02075 0.02066 -3.13411 D3 3.13227 -0.00016 0.00000 -0.00697 -0.00708 3.12519 D4 -0.00779 0.00026 0.00000 0.00558 0.00556 -0.00222 D5 0.00157 0.00004 0.00000 -0.00009 -0.00016 0.00141 D6 -3.13264 -0.00056 0.00000 -0.01510 -0.01502 3.13552 D7 3.13798 0.00059 0.00000 0.01450 0.01437 -3.13084 D8 0.00376 0.00000 0.00000 -0.00051 -0.00050 0.00327 D9 0.00301 -0.00023 0.00000 -0.00122 -0.00099 0.00202 D10 3.02138 0.00149 0.00000 0.04147 0.04129 3.06267 D11 -3.14006 -0.00063 0.00000 -0.01326 -0.01311 3.13002 D12 -0.12168 0.00108 0.00000 0.02943 0.02917 -0.09252 D13 0.02049 -0.00046 0.00000 -0.01319 -0.01314 0.00735 D14 3.03850 0.00139 0.00000 0.05178 0.05247 3.09097 D15 -2.99641 -0.00149 0.00000 -0.05372 -0.05413 -3.05054 D16 0.02160 0.00036 0.00000 0.01125 0.01148 0.03308 D17 2.79860 0.01089 0.00000 0.25024 0.25025 3.04885 D18 0.04713 -0.00524 0.00000 -0.11931 -0.11958 -0.07246 D19 -0.47123 0.01209 0.00000 0.29260 0.29287 -0.17836 D20 3.06048 -0.00405 0.00000 -0.07695 -0.07696 2.98352 D21 -0.03417 0.00092 0.00000 0.02166 0.02138 -0.01280 D22 3.11813 0.00108 0.00000 0.02557 0.02521 -3.13984 D23 -3.05287 -0.00176 0.00000 -0.04615 -0.04538 -3.09825 D24 0.09943 -0.00160 0.00000 -0.04223 -0.04154 0.05789 D25 -2.90585 -0.00246 0.00000 -0.07152 -0.07177 -2.97762 D26 0.37591 -0.00761 0.00000 -0.19778 -0.19806 0.17785 D27 0.10918 -0.00054 0.00000 -0.00471 -0.00444 0.10474 D28 -2.89225 -0.00569 0.00000 -0.13098 -0.13072 -3.02297 D29 0.02335 -0.00063 0.00000 -0.01490 -0.01474 0.00861 D30 -3.12592 -0.00002 0.00000 0.00073 0.00073 -3.12519 D31 -3.12942 -0.00080 0.00000 -0.01898 -0.01875 3.13502 D32 0.00449 -0.00018 0.00000 -0.00336 -0.00328 0.00122 Item Value Threshold Converged? Maximum Force 0.030054 0.000450 NO RMS Force 0.006038 0.000300 NO Maximum Displacement 0.206523 0.001800 NO RMS Displacement 0.051228 0.001200 NO Predicted change in Energy=-9.748588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.501349 -1.175340 -0.233594 2 6 0 1.430000 -1.406878 0.553221 3 6 0 0.478656 -0.341499 0.900352 4 6 0 0.739660 1.012442 0.346474 5 6 0 1.921383 1.177491 -0.511269 6 6 0 2.754435 0.150424 -0.781389 7 1 0 -1.325095 0.093707 1.976150 8 1 0 3.211583 -1.965146 -0.475436 9 1 0 1.238862 -2.394576 0.971706 10 6 0 -0.622131 -0.638189 1.611158 11 6 0 -0.088754 2.051882 0.546719 12 1 0 2.104578 2.174926 -0.910946 13 1 0 3.637060 0.279257 -1.404725 14 1 0 0.020853 2.991650 0.026700 15 1 0 -0.880571 -1.648703 1.890614 16 1 0 -0.912438 2.038036 1.242655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349251 0.000000 3 C 2.464227 1.469894 0.000000 4 C 2.868173 2.524366 1.485954 0.000000 5 C 2.439114 2.837880 2.526157 1.469502 0.000000 6 C 1.456634 2.441414 2.872179 2.464644 1.349744 7 H 4.597295 3.444856 2.144822 2.786239 4.231012 8 H 1.089364 2.131628 3.463801 3.956257 3.397362 9 H 2.129121 1.089591 2.190463 3.499698 3.927431 10 C 3.667120 2.433384 1.343503 2.485655 3.777679 11 C 4.210995 3.777523 2.485011 1.344173 2.434040 12 H 3.441005 3.927870 3.500974 2.189858 1.090036 13 H 2.185690 3.398194 3.959070 3.463984 2.132752 14 H 4.856379 4.648653 3.476023 2.129837 2.681902 15 H 4.021655 2.680641 2.129999 3.477241 4.648372 16 H 4.915184 4.222531 2.777498 2.141124 3.441995 6 7 8 9 10 6 C 0.000000 7 H 4.924409 0.000000 8 H 2.185916 5.552531 0.000000 9 H 3.441994 3.711379 2.484000 0.000000 10 C 4.212765 1.078448 4.562023 2.637629 0.000000 11 C 3.669215 2.721445 5.298447 4.659846 2.941769 12 H 2.130190 4.942616 4.307590 5.017389 4.659353 13 H 1.088197 6.007306 2.466162 4.306757 5.298865 14 H 4.024680 3.742994 5.916311 5.602501 4.012440 15 H 4.856925 1.800253 4.737515 2.427491 1.079826 16 H 4.594104 2.118659 5.998738 4.934526 2.717030 11 12 13 14 15 11 C 0.000000 12 H 2.636405 0.000000 13 H 4.564211 2.487143 0.000000 14 H 1.079629 2.426547 4.741625 0.000000 15 H 4.015888 5.601785 5.914835 5.081301 0.000000 16 H 1.078413 3.709329 5.549762 1.805259 3.743382 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 1.843299 -0.730202 -0.004595 2 6 0 0.683740 -1.419736 0.016493 3 6 0 -0.620530 -0.742236 0.038026 4 6 0 -0.616904 0.743705 0.033061 5 6 0 0.688237 1.418077 -0.002528 6 6 0 1.847207 0.726387 -0.015220 7 1 0 -2.741842 -1.058272 0.058450 8 1 0 2.807436 -1.237306 -0.005270 9 1 0 0.674072 -2.509181 0.031506 10 6 0 -1.748646 -1.468358 -0.033414 11 6 0 -1.745174 1.473281 -0.006009 12 1 0 0.679660 2.508078 -0.004181 13 1 0 2.812436 1.228761 -0.026402 14 1 0 -1.741760 2.542138 -0.158101 15 1 0 -1.744619 -2.539142 -0.172814 16 1 0 -2.732758 1.059416 0.121935 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2115523 2.3660466 1.3632827 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 186.7393137980 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_diene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000024 0.000228 -0.003481 Ang= 0.40 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) = 0.889067112973E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000952756 -0.001678377 0.001639899 2 6 0.004613968 0.000262642 -0.002459374 3 6 -0.003003318 0.000046628 -0.002069125 4 6 -0.002615178 0.000779707 0.000357502 5 6 0.003895584 -0.003577877 -0.002080439 6 6 -0.001520259 0.002676755 0.000524882 7 1 -0.001385056 0.000284313 -0.002420583 8 1 -0.000002395 0.000490374 -0.000567158 9 1 -0.000507111 0.000116806 0.000126943 10 6 0.001051705 -0.000410297 0.002985933 11 6 0.001730978 0.000681965 0.001293842 12 1 -0.000452367 -0.000048952 0.000162998 13 1 0.000153153 -0.000536551 -0.000215123 14 1 0.000660984 0.001506586 0.002325512 15 1 0.000443514 0.000168541 0.002350970 16 1 -0.002111447 -0.000762263 -0.001956680 ------------------------------------------------------------------- Cartesian Forces: Max 0.004613968 RMS 0.001732738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003040255 RMS 0.001165779 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= -8.76D-03 DEPred=-9.75D-03 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 5.08D-01 DXNew= 5.0454D-01 1.5233D+00 Trust test= 8.98D-01 RLast= 5.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01300 0.01523 0.01670 0.01824 0.01862 Eigenvalues --- 0.02027 0.02086 0.02185 0.02187 0.02393 Eigenvalues --- 0.02468 0.02501 0.03597 0.15948 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16064 0.21988 0.22368 0.24407 0.24901 Eigenvalues --- 0.25226 0.34098 0.34771 0.34802 0.34859 Eigenvalues --- 0.35067 0.35466 0.35474 0.35559 0.35610 Eigenvalues --- 0.35680 0.37034 0.37839 0.49951 0.51124 Eigenvalues --- 0.51805 0.53564 RFO step: Lambda=-2.20305657D-03 EMin= 1.30035382D-02 Quartic linear search produced a step of 0.17197. Iteration 1 RMS(Cart)= 0.04844466 RMS(Int)= 0.00273230 Iteration 2 RMS(Cart)= 0.00299905 RMS(Int)= 0.00070050 Iteration 3 RMS(Cart)= 0.00000749 RMS(Int)= 0.00070046 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54971 -0.00186 -0.00155 -0.00349 -0.00513 2.54458 R2 2.75264 -0.00004 0.00260 -0.00116 0.00121 2.75384 R3 2.05860 -0.00023 -0.00024 -0.00068 -0.00092 2.05768 R4 2.77770 0.00269 0.00302 0.00741 0.01057 2.78827 R5 2.05903 0.00003 0.00000 0.00011 0.00010 2.05913 R6 2.80805 0.00050 0.00833 -0.00122 0.00734 2.81538 R7 2.53885 0.00144 -0.01000 0.00672 -0.00328 2.53557 R8 2.77696 0.00271 0.00320 0.00741 0.01068 2.78764 R9 2.54012 0.00118 -0.00789 0.00532 -0.00256 2.53756 R10 2.55065 -0.00231 -0.00125 -0.00455 -0.00594 2.54471 R11 2.05987 -0.00018 -0.00011 -0.00056 -0.00067 2.05920 R12 2.05639 0.00018 0.00012 0.00056 0.00068 2.05708 R13 2.03797 0.00028 -0.00171 0.00150 -0.00021 2.03776 R14 2.04058 0.00034 -0.00093 0.00144 0.00051 2.04108 R15 2.04020 0.00026 -0.00119 0.00125 0.00007 2.04027 R16 2.03791 0.00036 -0.00199 0.00187 -0.00012 2.03779 A1 2.11000 -0.00032 0.00024 -0.00270 -0.00257 2.10743 A2 2.12085 0.00080 -0.00002 0.00593 0.00596 2.12681 A3 2.05230 -0.00048 -0.00022 -0.00322 -0.00339 2.04891 A4 2.12616 0.00107 0.00066 0.00475 0.00565 2.13180 A5 2.11627 -0.00001 -0.00032 0.00146 0.00098 2.11725 A6 2.04068 -0.00106 -0.00035 -0.00605 -0.00655 2.03413 A7 2.04733 -0.00087 -0.00081 -0.00223 -0.00354 2.04379 A8 2.08884 0.00145 -0.00231 0.00954 0.00582 2.09465 A9 2.14401 -0.00048 0.00377 -0.00163 0.00073 2.14474 A10 2.05009 -0.00126 -0.00185 -0.00466 -0.00653 2.04357 A11 2.14220 -0.00014 0.00512 -0.00159 0.00267 2.14487 A12 2.08945 0.00146 -0.00236 0.00851 0.00530 2.09475 A13 2.12666 0.00111 0.00050 0.00500 0.00564 2.13229 A14 2.03974 -0.00099 -0.00029 -0.00558 -0.00595 2.03380 A15 2.11669 -0.00012 -0.00022 0.00067 0.00037 2.11706 A16 2.10607 0.00027 0.00134 -0.00004 0.00113 2.10720 A17 2.05341 -0.00068 -0.00071 -0.00386 -0.00451 2.04890 A18 2.12368 0.00041 -0.00063 0.00388 0.00332 2.12700 A19 2.16912 -0.00113 0.00446 -0.00888 -0.00751 2.16161 A20 2.14085 0.00136 0.00395 0.00916 0.01003 2.15088 A21 1.97306 -0.00023 0.00173 -0.00102 -0.00238 1.97068 A22 2.13980 0.00138 0.00118 0.00953 0.01033 2.15014 A23 2.16149 -0.00042 -0.00046 -0.00267 -0.00350 2.15798 A24 1.98183 -0.00096 0.00056 -0.00694 -0.00676 1.97507 D1 -0.00669 0.00043 0.00138 0.01846 0.01983 0.01314 D2 -3.13411 0.00020 0.00355 0.00438 0.00790 -3.12621 D3 3.12519 0.00042 -0.00122 0.02024 0.01902 -3.13897 D4 -0.00222 0.00020 0.00096 0.00615 0.00709 0.00486 D5 0.00141 0.00007 -0.00003 0.00393 0.00390 0.00531 D6 3.13552 -0.00004 -0.00258 0.00060 -0.00195 3.13357 D7 -3.13084 0.00006 0.00247 0.00218 0.00462 -3.12622 D8 0.00327 -0.00004 -0.00009 -0.00116 -0.00123 0.00204 D9 0.00202 -0.00057 -0.00017 -0.02833 -0.02847 -0.02645 D10 3.06267 0.00080 0.00710 0.04763 0.05470 3.11737 D11 3.13002 -0.00034 -0.00225 -0.01477 -0.01702 3.11300 D12 -0.09252 0.00103 0.00502 0.06119 0.06615 -0.02637 D13 0.00735 0.00023 -0.00226 0.01672 0.01441 0.02176 D14 3.09097 0.00126 0.00902 0.06221 0.07115 -3.12107 D15 -3.05054 -0.00128 -0.00931 -0.06240 -0.07159 -3.12212 D16 0.03308 -0.00026 0.00197 -0.01690 -0.01485 0.01823 D17 3.04885 0.00160 0.04304 0.01563 0.05853 3.10738 D18 -0.07246 0.00120 -0.02056 0.06362 0.04291 -0.02955 D19 -0.17836 0.00304 0.05036 0.09599 0.14650 -0.03185 D20 2.98352 0.00264 -0.01324 0.14398 0.13088 3.11440 D21 -0.01280 0.00023 0.00368 0.00418 0.00775 -0.00504 D22 -3.13984 0.00012 0.00434 -0.00218 0.00206 -3.13778 D23 -3.09825 -0.00071 -0.00780 -0.03955 -0.04719 3.13775 D24 0.05789 -0.00082 -0.00714 -0.04591 -0.05289 0.00501 D25 -2.97762 -0.00271 -0.01234 -0.11226 -0.12476 -3.10238 D26 0.17785 -0.00298 -0.03406 -0.10460 -0.13883 0.03902 D27 0.10474 -0.00175 -0.00076 -0.06620 -0.06680 0.03794 D28 -3.02297 -0.00202 -0.02248 -0.05855 -0.08086 -3.10384 D29 0.00861 -0.00039 -0.00253 -0.01514 -0.01764 -0.00903 D30 -3.12519 -0.00028 0.00013 -0.01163 -0.01149 -3.13668 D31 3.13502 -0.00028 -0.00322 -0.00855 -0.01173 3.12329 D32 0.00122 -0.00017 -0.00056 -0.00504 -0.00558 -0.00436 Item Value Threshold Converged? Maximum Force 0.003040 0.000450 NO RMS Force 0.001166 0.000300 NO Maximum Displacement 0.202790 0.001800 NO RMS Displacement 0.048310 0.001200 NO Predicted change in Energy=-1.416160D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.503942 -1.178289 -0.236984 2 6 0 1.429457 -1.410022 0.540796 3 6 0 0.450302 -0.353966 0.861826 4 6 0 0.715197 1.006218 0.314703 5 6 0 1.918103 1.170664 -0.523185 6 6 0 2.753610 0.148016 -0.786730 7 1 0 -1.357124 0.090159 1.915884 8 1 0 3.222377 -1.961775 -0.472887 9 1 0 1.241580 -2.394569 0.968228 10 6 0 -0.620374 -0.638981 1.618632 11 6 0 -0.086094 2.057000 0.553343 12 1 0 2.105053 2.169927 -0.915520 13 1 0 3.642413 0.275961 -1.402050 14 1 0 0.081800 3.036320 0.130945 15 1 0 -0.830837 -1.628146 1.997926 16 1 0 -0.959975 2.010968 1.183463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346536 0.000000 3 C 2.470694 1.475487 0.000000 4 C 2.876810 2.529724 1.489836 0.000000 5 C 2.437765 2.833861 2.529267 1.475155 0.000000 6 C 1.457271 2.437865 2.876621 2.470788 1.346601 7 H 4.599090 3.450572 2.138942 2.774429 4.224176 8 H 1.088875 2.132263 3.471442 3.964244 3.393498 9 H 2.127306 1.089646 2.191234 3.502788 3.923376 10 C 3.673624 2.440910 1.341766 2.488103 3.782335 11 C 4.219004 3.783820 2.489103 1.342818 2.441580 12 H 3.439488 3.923433 3.502456 2.190747 1.089681 13 H 2.183653 3.393282 3.963775 3.471183 2.132168 14 H 4.874943 4.664131 3.487695 2.134543 2.698253 15 H 4.039547 2.698098 2.134379 3.487596 4.663261 16 H 4.918104 4.222036 2.772227 2.137865 3.449941 6 7 8 9 10 6 C 0.000000 7 H 4.919918 0.000000 8 H 2.183909 5.557741 0.000000 9 H 3.439600 3.718224 2.487505 0.000000 10 C 4.217688 1.078334 4.570664 2.640452 0.000000 11 C 3.674769 2.709336 5.305627 4.663830 2.947645 12 H 2.127284 4.932439 4.302941 5.012856 4.662601 13 H 1.088559 6.003214 2.459113 4.302784 5.304054 14 H 4.040172 3.733145 5.933700 5.616110 4.026673 15 H 4.874147 1.798966 4.758652 2.437743 1.080095 16 H 4.598147 2.093723 6.001521 4.929699 2.706831 11 12 13 14 15 11 C 0.000000 12 H 2.640348 0.000000 13 H 4.571370 2.487428 0.000000 14 H 1.079665 2.437063 4.758952 0.000000 15 H 4.027625 5.615423 5.932573 5.106443 0.000000 16 H 1.078350 3.718251 5.556717 1.801231 3.731377 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 1.848508 -0.727733 0.002954 2 6 0 0.691616 -1.416654 0.015090 3 6 0 -0.622120 -0.745179 -0.001675 4 6 0 -0.622953 0.744651 0.002100 5 6 0 0.689979 1.417126 -0.006307 6 6 0 1.847752 0.729469 -0.011210 7 1 0 -2.739322 -1.049349 0.001158 8 1 0 2.815529 -1.228151 0.013001 9 1 0 0.681487 -2.505967 0.040048 10 6 0 -1.748406 -1.474280 -0.016784 11 6 0 -1.750893 1.473230 0.011234 12 1 0 0.678756 2.506730 0.000251 13 1 0 2.813982 1.230825 -0.012870 14 1 0 -1.757784 2.552379 -0.021407 15 1 0 -1.754328 -2.554012 -0.044163 16 1 0 -2.739212 1.043768 0.051560 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2099777 2.3569572 1.3591799 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 186.6335706038 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_diene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000016 -0.000909 Ang= 0.10 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) = 0.874172450779E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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 0.000239892 -0.000460080 0.000303737 2 6 -0.001107131 0.000955858 -0.000554533 3 6 0.003377396 0.001019627 -0.001012914 4 6 0.001525236 -0.001839058 -0.000290765 5 6 -0.001070998 -0.000456396 0.000365422 6 6 0.000359612 0.000473052 0.000234174 7 1 -0.000943327 0.000422460 -0.000520770 8 1 0.000068989 0.000102112 -0.000175349 9 1 -0.000559798 0.000014117 0.000056878 10 6 -0.000846616 -0.000860294 0.001177019 11 6 0.000269306 0.000134249 -0.000170579 12 1 -0.000558801 0.000183972 -0.000131637 13 1 0.000046418 -0.000213763 -0.000258718 14 1 0.000175300 0.000325044 0.000750520 15 1 0.000124064 0.000206131 0.000429539 16 1 -0.001099543 -0.000007030 -0.000202024 ------------------------------------------------------------------- Cartesian Forces: Max 0.003377396 RMS 0.000807581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001990949 RMS 0.000531066 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= -1.49D-03 DEPred=-1.42D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 8.4853D-01 1.0237D+00 Trust test= 1.05D+00 RLast= 3.41D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01301 0.01502 0.01672 0.01772 0.01836 Eigenvalues --- 0.02029 0.02074 0.02097 0.02188 0.02410 Eigenvalues --- 0.02465 0.02501 0.03589 0.15828 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.16054 0.21989 0.22404 0.24438 0.24997 Eigenvalues --- 0.25159 0.34771 0.34797 0.34857 0.35051 Eigenvalues --- 0.35251 0.35465 0.35471 0.35575 0.35618 Eigenvalues --- 0.35701 0.37251 0.37839 0.49876 0.51115 Eigenvalues --- 0.51803 0.53507 RFO step: Lambda=-1.96420507D-04 EMin= 1.30073433D-02 Quartic linear search produced a step of 0.17712. Iteration 1 RMS(Cart)= 0.01532874 RMS(Int)= 0.00025346 Iteration 2 RMS(Cart)= 0.00025641 RMS(Int)= 0.00005101 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54458 0.00030 -0.00091 0.00113 0.00020 2.54479 R2 2.75384 0.00036 0.00021 0.00138 0.00156 2.75540 R3 2.05768 0.00001 -0.00016 0.00011 -0.00006 2.05762 R4 2.78827 -0.00142 0.00187 -0.00545 -0.00357 2.78470 R5 2.05913 0.00011 0.00002 0.00035 0.00037 2.05950 R6 2.81538 -0.00181 0.00130 -0.00631 -0.00498 2.81040 R7 2.53557 0.00199 -0.00058 0.00449 0.00391 2.53948 R8 2.78764 -0.00129 0.00189 -0.00503 -0.00312 2.78452 R9 2.53756 0.00081 -0.00045 0.00172 0.00127 2.53882 R10 2.54471 0.00024 -0.00105 0.00108 0.00001 2.54472 R11 2.05920 0.00012 -0.00012 0.00046 0.00034 2.05954 R12 2.05708 0.00016 0.00012 0.00048 0.00060 2.05768 R13 2.03776 0.00079 -0.00004 0.00254 0.00250 2.04026 R14 2.04108 -0.00006 0.00009 -0.00029 -0.00020 2.04088 R15 2.04027 0.00003 0.00001 0.00003 0.00004 2.04032 R16 2.03779 0.00077 -0.00002 0.00248 0.00246 2.04025 A1 2.10743 -0.00039 -0.00046 -0.00104 -0.00152 2.10590 A2 2.12681 0.00040 0.00106 0.00164 0.00268 2.12949 A3 2.04891 -0.00001 -0.00060 -0.00050 -0.00112 2.04779 A4 2.13180 0.00003 0.00100 -0.00020 0.00083 2.13263 A5 2.11725 0.00049 0.00017 0.00349 0.00364 2.12089 A6 2.03413 -0.00052 -0.00116 -0.00329 -0.00447 2.02966 A7 2.04379 0.00036 -0.00063 0.00146 0.00072 2.04451 A8 2.09465 0.00034 0.00103 0.00138 0.00216 2.09682 A9 2.14474 -0.00070 0.00013 -0.00279 -0.00290 2.14184 A10 2.04357 0.00045 -0.00116 0.00205 0.00090 2.04446 A11 2.14487 -0.00075 0.00047 -0.00321 -0.00286 2.14201 A12 2.09475 0.00030 0.00094 0.00115 0.00197 2.09671 A13 2.13229 -0.00005 0.00100 -0.00063 0.00039 2.13268 A14 2.03380 -0.00045 -0.00105 -0.00288 -0.00396 2.02983 A15 2.11706 0.00050 0.00007 0.00357 0.00361 2.12068 A16 2.10720 -0.00039 0.00020 -0.00129 -0.00113 2.10607 A17 2.04890 0.00001 -0.00080 -0.00029 -0.00112 2.04778 A18 2.12700 0.00038 0.00059 0.00178 0.00233 2.12933 A19 2.16161 -0.00022 -0.00133 -0.00088 -0.00225 2.15936 A20 2.15088 0.00027 0.00178 0.00113 0.00287 2.15375 A21 1.97068 -0.00005 -0.00042 -0.00020 -0.00067 1.97002 A22 2.15014 0.00028 0.00183 0.00117 0.00299 2.15313 A23 2.15798 0.00009 -0.00062 0.00092 0.00029 2.15828 A24 1.97507 -0.00037 -0.00120 -0.00209 -0.00329 1.97178 D1 0.01314 -0.00016 0.00351 -0.01197 -0.00845 0.00468 D2 -3.12621 -0.00019 0.00140 -0.01226 -0.01087 -3.13709 D3 -3.13897 0.00002 0.00337 -0.00040 0.00299 -3.13598 D4 0.00486 -0.00001 0.00126 -0.00069 0.00057 0.00543 D5 0.00531 -0.00003 0.00069 -0.00191 -0.00121 0.00410 D6 3.13357 0.00023 -0.00035 0.01489 0.01453 -3.13509 D7 -3.12622 -0.00020 0.00082 -0.01299 -0.01215 -3.13838 D8 0.00204 0.00006 -0.00022 0.00381 0.00359 0.00562 D9 -0.02645 0.00021 -0.00504 0.01674 0.01171 -0.01474 D10 3.11737 -0.00002 0.00969 -0.00686 0.00282 3.12019 D11 3.11300 0.00024 -0.00301 0.01703 0.01402 3.12702 D12 -0.02637 0.00001 0.01172 -0.00657 0.00514 -0.02124 D13 0.02176 -0.00010 0.00255 -0.00830 -0.00576 0.01600 D14 -3.12107 -0.00015 0.01260 -0.01678 -0.00422 -3.12529 D15 -3.12212 0.00014 -0.01268 0.01604 0.00339 -3.11874 D16 0.01823 0.00009 -0.00263 0.00756 0.00493 0.02316 D17 3.10738 0.00084 0.01037 0.03658 0.04693 -3.12887 D18 -0.02955 0.00052 0.00760 0.02254 0.03012 0.00057 D19 -0.03185 0.00059 0.02595 0.01156 0.03753 0.00567 D20 3.11440 0.00027 0.02318 -0.00248 0.02072 3.13512 D21 -0.00504 -0.00006 0.00137 -0.00462 -0.00327 -0.00831 D22 -3.13778 -0.00021 0.00037 -0.01239 -0.01203 3.13338 D23 3.13775 -0.00001 -0.00836 0.00361 -0.00476 3.13298 D24 0.00501 -0.00016 -0.00937 -0.00417 -0.01352 -0.00851 D25 -3.10238 -0.00063 -0.02210 -0.01660 -0.03872 -3.14110 D26 0.03902 -0.00063 -0.02459 -0.01538 -0.03999 -0.00097 D27 0.03794 -0.00069 -0.01183 -0.02532 -0.03713 0.00080 D28 -3.10384 -0.00068 -0.01432 -0.02410 -0.03841 3.14094 D29 -0.00903 0.00014 -0.00313 0.01019 0.00707 -0.00196 D30 -3.13668 -0.00014 -0.00204 -0.00735 -0.00940 3.13711 D31 3.12329 0.00028 -0.00208 0.01830 0.01623 3.13952 D32 -0.00436 0.00001 -0.00099 0.00076 -0.00023 -0.00459 Item Value Threshold Converged? Maximum Force 0.001991 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.062147 0.001800 NO RMS Displacement 0.015321 0.001200 NO Predicted change in Energy=-1.334609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.508126 -1.178344 -0.234426 2 6 0 1.431039 -1.409258 0.540178 3 6 0 0.457151 -0.352388 0.865850 4 6 0 0.719269 1.004464 0.316296 5 6 0 1.918917 1.169387 -0.523261 6 6 0 2.757978 0.148916 -0.783969 7 1 0 -1.371281 0.091230 1.886912 8 1 0 3.223159 -1.962733 -0.477419 9 1 0 1.233012 -2.394640 0.961556 10 6 0 -0.616746 -0.634456 1.622866 11 6 0 -0.084412 2.053639 0.557719 12 1 0 2.093529 2.167233 -0.925275 13 1 0 3.641438 0.273333 -1.408203 14 1 0 0.095734 3.042642 0.163831 15 1 0 -0.820874 -1.616728 2.022673 16 1 0 -0.976612 1.997187 1.163062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346644 0.000000 3 C 2.469678 1.473600 0.000000 4 C 2.875406 2.526420 1.487199 0.000000 5 C 2.437711 2.831667 2.526299 1.473503 0.000000 6 C 1.458096 2.437630 2.875241 2.469591 1.346607 7 H 4.600184 3.452268 2.140684 2.769698 4.218620 8 H 1.088845 2.133901 3.471078 3.962790 3.393129 9 H 2.129710 1.089840 2.186759 3.497743 3.921407 10 C 3.675619 2.442530 1.343834 2.485582 3.780118 11 C 4.218349 3.780021 2.485398 1.343487 2.442079 12 H 3.441228 3.921446 3.497764 2.186806 1.089863 13 H 2.183922 3.393106 3.962642 3.470954 2.133802 14 H 4.878009 4.663057 3.485639 2.136870 2.702809 15 H 4.045852 2.704061 2.137789 3.486317 4.663761 16 H 4.917355 4.217658 2.768486 2.139749 3.451526 6 7 8 9 10 6 C 0.000000 7 H 4.918100 0.000000 8 H 2.183902 5.560369 0.000000 9 H 3.441229 3.717281 2.493567 0.000000 10 C 4.218446 1.079659 4.573881 2.637648 0.000000 11 C 3.675225 2.697005 5.304977 4.656810 2.940029 12 H 2.129568 4.921696 4.305027 5.011118 4.657045 13 H 1.088876 6.001525 2.457907 4.305155 5.305053 14 H 4.044690 3.719136 5.936815 5.611934 4.019634 15 H 4.878823 1.799583 4.767009 2.439173 1.079987 16 H 4.599369 2.076630 6.000852 4.920487 2.695638 11 12 13 14 15 11 C 0.000000 12 H 2.637348 0.000000 13 H 4.573434 2.493210 0.000000 14 H 1.079688 2.437966 4.765751 0.000000 15 H 4.019958 5.612709 5.937631 5.099529 0.000000 16 H 1.079652 3.716967 5.559629 1.800380 3.718005 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 1.849050 -0.729390 0.004767 2 6 0 0.690576 -1.415924 0.012518 3 6 0 -0.620587 -0.743434 0.002441 4 6 0 -0.620316 0.743766 0.002609 5 6 0 0.691036 1.415668 -0.008147 6 6 0 1.849205 0.728647 -0.008319 7 1 0 -2.740619 -1.037871 -0.033626 8 1 0 2.816302 -1.229391 0.007074 9 1 0 0.674126 -2.505550 0.026506 10 6 0 -1.751219 -1.469579 -0.014140 11 6 0 -1.750344 1.470331 0.012371 12 1 0 0.675240 2.505388 -0.015918 13 1 0 2.816566 1.228362 -0.020425 14 1 0 -1.762158 2.549954 0.012153 15 1 0 -1.764203 -2.549470 -0.020287 16 1 0 -2.739658 1.038068 0.019925 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2194723 2.3549809 1.3601824 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 186.6691926427 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_diene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000002 0.000378 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872974743963E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-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 0.000060328 -0.000077462 -0.000090234 2 6 -0.000112967 0.000109000 0.000418946 3 6 -0.000325060 -0.000268767 0.000011013 4 6 0.000266367 -0.000019373 0.000067615 5 6 -0.000170166 0.000189334 0.000067116 6 6 0.000027962 -0.000108313 -0.000299550 7 1 0.000135436 0.000217140 0.000285198 8 1 -0.000000511 0.000085357 0.000093780 9 1 -0.000037004 -0.000145591 -0.000070889 10 6 -0.000084976 -0.000518394 -0.000678711 11 6 0.000058363 0.000178000 -0.000221582 12 1 0.000036382 0.000081589 -0.000073685 13 1 0.000013530 0.000011420 0.000178393 14 1 -0.000032080 -0.000061618 0.000066335 15 1 0.000261729 0.000257052 0.000103047 16 1 -0.000097333 0.000070628 0.000143207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678711 RMS 0.000198413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403829 RMS 0.000120172 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 2 3 4 DE= -1.20D-04 DEPred=-1.33D-04 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.4270D+00 3.4088D-01 Trust test= 8.97D-01 RLast= 1.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01300 0.01389 0.01670 0.01806 0.01850 Eigenvalues --- 0.02034 0.02082 0.02127 0.02196 0.02424 Eigenvalues --- 0.02464 0.02510 0.03901 0.15817 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16009 Eigenvalues --- 0.16075 0.21991 0.22428 0.24441 0.24996 Eigenvalues --- 0.25321 0.34757 0.34796 0.34848 0.35023 Eigenvalues --- 0.35253 0.35449 0.35485 0.35523 0.35613 Eigenvalues --- 0.35726 0.37192 0.37877 0.50135 0.51132 Eigenvalues --- 0.51798 0.53589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.25875024D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91184 0.08816 Iteration 1 RMS(Cart)= 0.00281114 RMS(Int)= 0.00001165 Iteration 2 RMS(Cart)= 0.00001246 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54479 0.00011 -0.00002 0.00022 0.00020 2.54499 R2 2.75540 0.00009 -0.00014 0.00054 0.00040 2.75580 R3 2.05762 -0.00008 0.00001 -0.00022 -0.00022 2.05740 R4 2.78470 -0.00015 0.00031 -0.00088 -0.00056 2.78414 R5 2.05950 0.00011 -0.00003 0.00034 0.00031 2.05980 R6 2.81040 0.00026 0.00044 0.00029 0.00073 2.81113 R7 2.53948 -0.00040 -0.00034 -0.00066 -0.00101 2.53847 R8 2.78452 -0.00004 0.00028 -0.00052 -0.00024 2.78427 R9 2.53882 0.00019 -0.00011 0.00017 0.00006 2.53888 R10 2.54472 0.00016 0.00000 0.00033 0.00032 2.54504 R11 2.05954 0.00011 -0.00003 0.00034 0.00031 2.05985 R12 2.05768 -0.00009 -0.00005 -0.00017 -0.00022 2.05746 R13 2.04026 0.00012 -0.00022 0.00055 0.00033 2.04059 R14 2.04088 -0.00025 0.00002 -0.00071 -0.00070 2.04018 R15 2.04032 -0.00009 0.00000 -0.00028 -0.00028 2.04004 R16 2.04025 0.00016 -0.00022 0.00063 0.00041 2.04066 A1 2.10590 0.00006 0.00013 0.00011 0.00025 2.10615 A2 2.12949 -0.00003 -0.00024 0.00014 -0.00010 2.12939 A3 2.04779 -0.00004 0.00010 -0.00025 -0.00015 2.04764 A4 2.13263 -0.00009 -0.00007 -0.00037 -0.00044 2.13219 A5 2.12089 -0.00001 -0.00032 0.00033 0.00000 2.12090 A6 2.02966 0.00010 0.00039 0.00004 0.00044 2.03009 A7 2.04451 0.00007 -0.00006 0.00037 0.00030 2.04481 A8 2.09682 -0.00019 -0.00019 -0.00061 -0.00081 2.09601 A9 2.14184 0.00012 0.00026 0.00028 0.00053 2.14237 A10 2.04446 0.00003 -0.00008 0.00024 0.00016 2.04462 A11 2.14201 0.00011 0.00025 0.00022 0.00048 2.14248 A12 2.09671 -0.00013 -0.00017 -0.00046 -0.00063 2.09608 A13 2.13268 -0.00010 -0.00003 -0.00043 -0.00046 2.13222 A14 2.02983 0.00009 0.00035 0.00000 0.00035 2.03019 A15 2.12068 0.00001 -0.00032 0.00042 0.00010 2.12078 A16 2.10607 0.00003 0.00010 0.00005 0.00015 2.10622 A17 2.04778 -0.00003 0.00010 -0.00027 -0.00017 2.04762 A18 2.12933 0.00000 -0.00021 0.00022 0.00001 2.12935 A19 2.15936 -0.00004 0.00020 -0.00029 -0.00011 2.15925 A20 2.15375 -0.00006 -0.00025 -0.00011 -0.00038 2.15337 A21 1.97002 0.00011 0.00006 0.00051 0.00055 1.97057 A22 2.15313 0.00001 -0.00026 0.00028 0.00001 2.15314 A23 2.15828 0.00006 -0.00003 0.00040 0.00038 2.15865 A24 1.97178 -0.00007 0.00029 -0.00068 -0.00039 1.97139 D1 0.00468 -0.00001 0.00075 -0.00173 -0.00099 0.00369 D2 -3.13709 -0.00004 0.00096 -0.00282 -0.00187 -3.13895 D3 -3.13598 -0.00005 -0.00026 -0.00194 -0.00221 -3.13819 D4 0.00543 -0.00008 -0.00005 -0.00304 -0.00309 0.00235 D5 0.00410 0.00003 0.00011 0.00137 0.00147 0.00557 D6 -3.13509 -0.00007 -0.00128 -0.00110 -0.00238 -3.13747 D7 -3.13838 0.00007 0.00107 0.00157 0.00264 -3.13574 D8 0.00562 -0.00003 -0.00032 -0.00090 -0.00122 0.00441 D9 -0.01474 -0.00004 -0.00103 -0.00021 -0.00124 -0.01598 D10 3.12019 0.00008 -0.00025 0.00459 0.00434 3.12453 D11 3.12702 -0.00002 -0.00124 0.00083 -0.00041 3.12661 D12 -0.02124 0.00011 -0.00045 0.00562 0.00517 -0.01606 D13 0.01600 0.00007 0.00051 0.00243 0.00294 0.01894 D14 -3.12529 0.00007 0.00037 0.00317 0.00354 -3.12174 D15 -3.11874 -0.00005 -0.00030 -0.00250 -0.00280 -3.12154 D16 0.02316 -0.00005 -0.00043 -0.00176 -0.00220 0.02096 D17 -3.12887 -0.00037 -0.00414 -0.00612 -0.01026 -3.13913 D18 0.00057 0.00017 -0.00266 0.00630 0.00365 0.00422 D19 0.00567 -0.00024 -0.00331 -0.00105 -0.00436 0.00131 D20 3.13512 0.00030 -0.00183 0.01138 0.00955 -3.13851 D21 -0.00831 -0.00005 0.00029 -0.00289 -0.00260 -0.01091 D22 3.13338 -0.00001 0.00106 -0.00186 -0.00080 3.13258 D23 3.13298 -0.00005 0.00042 -0.00361 -0.00319 3.12980 D24 -0.00851 -0.00001 0.00119 -0.00258 -0.00139 -0.00990 D25 -3.14110 -0.00002 0.00341 -0.00471 -0.00129 3.14079 D26 -0.00097 0.00007 0.00353 -0.00327 0.00026 -0.00071 D27 0.00080 -0.00002 0.00327 -0.00394 -0.00067 0.00013 D28 3.14094 0.00007 0.00339 -0.00251 0.00088 -3.14137 D29 -0.00196 0.00000 -0.00062 0.00103 0.00041 -0.00155 D30 3.13711 0.00011 0.00083 0.00362 0.00445 3.14156 D31 3.13952 -0.00004 -0.00143 -0.00005 -0.00148 3.13805 D32 -0.00459 0.00006 0.00002 0.00254 0.00256 -0.00203 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.008339 0.001800 NO RMS Displacement 0.002812 0.001200 NO Predicted change in Energy=-6.970688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.507773 -1.178305 -0.233954 2 6 0 1.429236 -1.410061 0.538565 3 6 0 0.454486 -0.353700 0.861960 4 6 0 0.717812 1.004035 0.314126 5 6 0 1.917620 1.169385 -0.524892 6 6 0 2.757435 0.148944 -0.784169 7 1 0 -1.368443 0.091463 1.891325 8 1 0 3.224801 -1.961669 -0.473838 9 1 0 1.230619 -2.395952 0.958892 10 6 0 -0.617508 -0.635799 1.620713 11 6 0 -0.084409 2.054038 0.556968 12 1 0 2.092857 2.167529 -0.926332 13 1 0 3.643318 0.274137 -1.404601 14 1 0 0.097585 3.043389 0.165215 15 1 0 -0.817078 -1.616470 2.025724 16 1 0 -0.976677 1.998519 1.162685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469208 1.473302 0.000000 4 C 2.875232 2.526728 1.487584 0.000000 5 C 2.438149 2.832490 2.526639 1.473374 0.000000 6 C 1.458306 2.438080 2.875059 2.469310 1.346779 7 H 4.599366 3.451310 2.140288 2.769983 4.218794 8 H 1.088730 2.133843 3.470528 3.962484 3.393350 9 H 2.129946 1.090002 2.186909 3.498371 3.922398 10 C 3.674437 2.441247 1.343302 2.485821 3.780104 11 C 4.218176 3.780402 2.486087 1.343517 2.441547 12 H 3.441823 3.922431 3.498405 2.187053 1.090025 13 H 2.183910 3.393314 3.962338 3.470642 2.133867 14 H 4.877606 4.663250 3.486122 2.136779 2.701975 15 H 4.043856 2.701883 2.136776 3.486044 4.663175 16 H 4.917743 4.218573 2.769764 2.140174 3.451425 6 7 8 9 10 6 C 0.000000 7 H 4.917768 0.000000 8 H 2.183901 5.559428 0.000000 9 H 3.441791 3.716421 2.493608 0.000000 10 C 4.217763 1.079835 4.572572 2.636611 0.000000 11 C 3.674794 2.698324 5.304652 4.657601 2.941254 12 H 2.129920 4.922381 4.305383 5.012273 4.657485 13 H 1.088760 6.001187 2.457703 4.305414 5.304258 14 H 4.044001 3.720559 5.936201 5.612497 4.020729 15 H 4.877431 1.799751 4.764846 2.436962 1.079619 16 H 4.599430 2.078763 6.001142 4.921895 2.697855 11 12 13 14 15 11 C 0.000000 12 H 2.636957 0.000000 13 H 4.572936 2.493513 0.000000 14 H 1.079541 2.437153 4.765008 0.000000 15 H 4.020781 5.612575 5.936048 5.100235 0.000000 16 H 1.079870 3.716799 5.559569 1.800206 3.720007 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 1.848879 -0.728897 0.006053 2 6 0 0.690665 -1.416101 0.011604 3 6 0 -0.620275 -0.743862 -0.000745 4 6 0 -0.620602 0.743721 0.001297 5 6 0 0.690252 1.416312 -0.009336 6 6 0 1.848649 0.729341 -0.008050 7 1 0 -2.739857 -1.039761 -0.026155 8 1 0 2.816237 -1.228411 0.012071 9 1 0 0.674761 -2.505909 0.024582 10 6 0 -1.749832 -1.470754 -0.014440 11 6 0 -1.750591 1.470369 0.013281 12 1 0 0.674222 2.506195 -0.016508 13 1 0 2.815884 1.229133 -0.015960 14 1 0 -1.762329 2.549843 0.015598 15 1 0 -1.761502 -2.550310 -0.013280 16 1 0 -2.740286 1.038452 0.021675 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2175326 2.3561538 1.3602248 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 186.6691620800 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_diene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000001 -0.000181 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872915631339E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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 -0.000005548 0.000036540 -0.000055237 2 6 0.000071352 -0.000028088 -0.000034934 3 6 0.000221266 0.000237742 -0.000138603 4 6 -0.000010011 -0.000164450 -0.000046667 5 6 0.000085875 -0.000016944 0.000047811 6 6 0.000010611 -0.000014519 0.000043091 7 1 -0.000042131 0.000059537 -0.000028440 8 1 0.000007450 0.000038382 0.000030436 9 1 0.000010060 -0.000050707 -0.000062077 10 6 -0.000200419 -0.000119190 0.000351114 11 6 -0.000020641 0.000045568 -0.000016601 12 1 -0.000004396 -0.000025671 -0.000077541 13 1 -0.000035757 -0.000017555 0.000022742 14 1 -0.000033698 -0.000004224 0.000003602 15 1 -0.000040239 0.000001265 -0.000089736 16 1 -0.000013774 0.000022313 0.000051041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351114 RMS 0.000090844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369510 RMS 0.000059297 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -5.91D-06 DEPred=-6.97D-06 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 1.4270D+00 6.0213D-02 Trust test= 8.48D-01 RLast= 2.01D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01301 0.01344 0.01676 0.01842 0.01863 Eigenvalues --- 0.02030 0.02084 0.02168 0.02209 0.02290 Eigenvalues --- 0.02462 0.02540 0.04540 0.15791 0.15875 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16011 Eigenvalues --- 0.16086 0.21987 0.22353 0.24454 0.24995 Eigenvalues --- 0.25493 0.34440 0.34785 0.34826 0.34949 Eigenvalues --- 0.35162 0.35226 0.35498 0.35529 0.35611 Eigenvalues --- 0.35672 0.37288 0.38355 0.50508 0.51763 Eigenvalues --- 0.52115 0.54727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.96852415D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84139 0.14207 0.01654 Iteration 1 RMS(Cart)= 0.00088353 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 -0.00002 -0.00004 0.00004 0.00000 2.54499 R2 2.75580 -0.00010 -0.00009 -0.00015 -0.00024 2.75556 R3 2.05740 -0.00003 0.00004 -0.00012 -0.00009 2.05732 R4 2.78414 0.00013 0.00015 0.00012 0.00026 2.78440 R5 2.05980 0.00002 -0.00005 0.00013 0.00007 2.05988 R6 2.81113 -0.00007 -0.00003 -0.00013 -0.00016 2.81096 R7 2.53847 0.00037 0.00009 0.00054 0.00064 2.53911 R8 2.78427 0.00006 0.00009 0.00002 0.00011 2.78438 R9 2.53888 0.00010 -0.00003 0.00029 0.00026 2.53914 R10 2.54504 -0.00006 -0.00005 0.00000 -0.00006 2.54499 R11 2.05985 0.00000 -0.00005 0.00009 0.00003 2.05988 R12 2.05746 -0.00004 0.00002 -0.00016 -0.00013 2.05733 R13 2.04059 0.00006 -0.00009 0.00027 0.00018 2.04077 R14 2.04018 -0.00003 0.00011 -0.00022 -0.00011 2.04008 R15 2.04004 -0.00001 0.00004 -0.00008 -0.00003 2.04000 R16 2.04066 0.00004 -0.00011 0.00024 0.00013 2.04079 A1 2.10615 0.00002 -0.00001 0.00009 0.00008 2.10623 A2 2.12939 0.00000 -0.00003 0.00005 0.00002 2.12941 A3 2.04764 -0.00002 0.00004 -0.00014 -0.00010 2.04754 A4 2.13219 0.00000 0.00006 -0.00010 -0.00004 2.13215 A5 2.12090 -0.00005 -0.00006 -0.00025 -0.00032 2.12058 A6 2.03009 0.00006 0.00000 0.00036 0.00036 2.03045 A7 2.04481 -0.00004 -0.00006 -0.00003 -0.00009 2.04473 A8 2.09601 0.00007 0.00009 0.00007 0.00017 2.09617 A9 2.14237 -0.00003 -0.00004 -0.00005 -0.00008 2.14228 A10 2.04462 0.00001 -0.00004 0.00011 0.00007 2.04469 A11 2.14248 -0.00005 -0.00003 -0.00014 -0.00017 2.14232 A12 2.09608 0.00004 0.00007 0.00003 0.00009 2.09618 A13 2.13222 0.00001 0.00007 -0.00011 -0.00004 2.13218 A14 2.03019 0.00004 0.00001 0.00027 0.00028 2.03046 A15 2.12078 -0.00004 -0.00008 -0.00016 -0.00024 2.12054 A16 2.10622 0.00001 -0.00001 0.00003 0.00003 2.10625 A17 2.04762 -0.00002 0.00004 -0.00012 -0.00007 2.04754 A18 2.12935 0.00000 -0.00004 0.00008 0.00004 2.12939 A19 2.15925 -0.00005 0.00005 -0.00031 -0.00025 2.15900 A20 2.15337 0.00002 0.00001 0.00002 0.00004 2.15340 A21 1.97057 0.00003 -0.00008 0.00028 0.00021 1.97078 A22 2.15314 0.00003 -0.00005 0.00017 0.00012 2.15326 A23 2.15865 0.00000 -0.00006 0.00012 0.00005 2.15870 A24 1.97139 -0.00003 0.00012 -0.00029 -0.00017 1.97122 D1 0.00369 -0.00002 0.00030 -0.00128 -0.00098 0.00271 D2 -3.13895 -0.00003 0.00048 -0.00169 -0.00121 -3.14016 D3 -3.13819 -0.00002 0.00030 -0.00136 -0.00106 -3.13925 D4 0.00235 -0.00003 0.00048 -0.00177 -0.00129 0.00105 D5 0.00557 -0.00001 -0.00021 0.00001 -0.00020 0.00537 D6 -3.13747 0.00001 0.00014 0.00035 0.00049 -3.13698 D7 -3.13574 0.00000 -0.00022 0.00009 -0.00013 -3.13587 D8 0.00441 0.00002 0.00013 0.00043 0.00057 0.00497 D9 -0.01598 0.00004 0.00000 0.00137 0.00138 -0.01461 D10 3.12453 0.00000 -0.00073 0.00138 0.00065 3.12517 D11 3.12661 0.00004 -0.00017 0.00176 0.00160 3.12821 D12 -0.01606 0.00001 -0.00091 0.00177 0.00087 -0.01520 D13 0.01894 -0.00002 -0.00037 -0.00027 -0.00064 0.01829 D14 -3.12174 -0.00002 -0.00049 0.00020 -0.00029 -3.12203 D15 -3.12154 0.00001 0.00039 -0.00028 0.00011 -3.12143 D16 0.02096 0.00002 0.00027 0.00020 0.00046 0.02143 D17 -3.13913 0.00004 0.00085 -0.00086 0.00000 -3.13914 D18 0.00422 -0.00006 -0.00108 -0.00069 -0.00177 0.00246 D19 0.00131 0.00001 0.00007 -0.00085 -0.00078 0.00054 D20 -3.13851 -0.00010 -0.00186 -0.00068 -0.00254 -3.14105 D21 -0.01091 -0.00001 0.00047 -0.00094 -0.00047 -0.01138 D22 3.13258 -0.00003 0.00033 -0.00151 -0.00118 3.13139 D23 3.12980 -0.00001 0.00058 -0.00140 -0.00082 3.12898 D24 -0.00990 -0.00003 0.00044 -0.00197 -0.00153 -0.01143 D25 3.14079 0.00001 0.00085 -0.00039 0.00046 3.14125 D26 -0.00071 0.00003 0.00062 0.00085 0.00147 0.00076 D27 0.00013 0.00002 0.00072 0.00010 0.00082 0.00096 D28 -3.14137 0.00003 0.00050 0.00134 0.00183 -3.13954 D29 -0.00155 0.00002 -0.00018 0.00111 0.00093 -0.00062 D30 3.14156 0.00000 -0.00055 0.00075 0.00020 -3.14143 D31 3.13805 0.00004 -0.00003 0.00171 0.00168 3.13973 D32 -0.00203 0.00002 -0.00040 0.00135 0.00095 -0.00108 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.003118 0.001800 NO RMS Displacement 0.000884 0.001200 YES Predicted change in Energy=-7.394205D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.508128 -1.178135 -0.233657 2 6 0 1.429279 -1.410160 0.538346 3 6 0 0.454698 -0.353605 0.862256 4 6 0 0.717810 1.003912 0.314013 5 6 0 1.917572 1.169258 -0.525174 6 6 0 2.757793 0.149016 -0.783763 7 1 0 -1.368170 0.092116 1.891993 8 1 0 3.225487 -1.961258 -0.473133 9 1 0 1.230389 -2.396523 0.957531 10 6 0 -0.617584 -0.635591 1.621241 11 6 0 -0.084527 2.053958 0.557048 12 1 0 2.092230 2.166972 -0.927982 13 1 0 3.643670 0.274148 -1.404095 14 1 0 0.096845 3.043204 0.164790 15 1 0 -0.818301 -1.616595 2.024725 16 1 0 -0.975890 1.998766 1.164249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469301 1.473442 0.000000 4 C 2.875154 2.526708 1.487498 0.000000 5 C 2.438031 2.832472 2.526673 1.473433 0.000000 6 C 1.458177 2.438022 2.875109 2.469310 1.346749 7 H 4.599741 3.451799 2.140532 2.769965 4.218890 8 H 1.088684 2.133814 3.470602 3.962357 3.393152 9 H 2.129792 1.090039 2.187301 3.498544 3.922426 10 C 3.674925 2.441775 1.343638 2.485979 3.780423 11 C 4.218234 3.780485 2.486016 1.343654 2.441781 12 H 3.441628 3.922435 3.498539 2.187302 1.090043 13 H 2.183692 3.393155 3.962318 3.470607 2.133809 14 H 4.877781 4.663408 3.486091 2.136955 2.702364 15 H 4.044461 2.702509 2.137055 3.486148 4.663471 16 H 4.917847 4.218692 2.769735 2.140387 3.451718 6 7 8 9 10 6 C 0.000000 7 H 4.917976 0.000000 8 H 2.183686 5.559843 0.000000 9 H 3.441633 3.717399 2.493325 0.000000 10 C 4.218154 1.079928 4.573072 2.637498 0.000000 11 C 3.674964 2.697896 5.304660 4.657915 2.941145 12 H 2.129770 4.922566 4.305048 5.012326 4.657895 13 H 1.088691 6.001323 2.457357 4.305077 5.304580 14 H 4.044344 3.720003 5.936327 5.612842 4.020596 15 H 4.877852 1.799907 4.765533 2.438098 1.079562 16 H 4.599643 2.078174 6.001198 4.922292 2.697603 11 12 13 14 15 11 C 0.000000 12 H 2.637490 0.000000 13 H 4.573101 2.493278 0.000000 14 H 1.079523 2.437928 4.765400 0.000000 15 H 4.020629 5.612936 5.936405 5.100057 0.000000 16 H 1.079939 3.717403 5.559770 1.800148 3.719689 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 1.848863 -0.729055 0.006320 2 6 0 0.690608 -1.416195 0.011211 3 6 0 -0.620385 -0.743743 -0.000508 4 6 0 -0.620411 0.743755 0.001127 5 6 0 0.690582 1.416201 -0.009661 6 6 0 1.848840 0.729055 -0.007626 7 1 0 -2.740318 -1.038940 -0.025416 8 1 0 2.816158 -1.228586 0.012848 9 1 0 0.674983 -2.506059 0.022940 10 6 0 -1.750431 -1.470498 -0.014154 11 6 0 -1.750487 1.470519 0.013292 12 1 0 0.674989 2.506098 -0.018288 13 1 0 2.816121 1.228608 -0.015464 14 1 0 -1.762318 2.549976 0.014909 15 1 0 -1.762424 -2.549993 -0.014991 16 1 0 -2.740267 1.038660 0.023451 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177586 2.3557180 1.3601191 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 186.6650288553 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_diene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000074 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) = 0.872907142078E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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 -0.000004500 -0.000008289 0.000011161 2 6 -0.000026944 0.000012572 0.000003888 3 6 -0.000054541 0.000019882 0.000029188 4 6 -0.000049931 0.000022366 0.000018889 5 6 -0.000019899 0.000009689 0.000009092 6 6 0.000008835 0.000013392 0.000004232 7 1 0.000010226 0.000022012 -0.000022572 8 1 0.000009317 0.000001855 0.000010868 9 1 -0.000009143 -0.000002295 -0.000027902 10 6 0.000070672 -0.000025990 0.000016690 11 6 0.000093747 -0.000050330 0.000013010 12 1 -0.000012649 -0.000014039 -0.000021212 13 1 0.000002627 -0.000000059 0.000004305 14 1 -0.000021186 -0.000012672 -0.000008474 15 1 0.000007544 0.000014703 -0.000031867 16 1 -0.000004174 -0.000002797 -0.000009295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093747 RMS 0.000025844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094155 RMS 0.000019965 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -8.49D-07 DEPred=-7.39D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 6.27D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.01048 0.01301 0.01633 0.01693 0.01857 Eigenvalues --- 0.02048 0.02079 0.02102 0.02200 0.02237 Eigenvalues --- 0.02463 0.02703 0.04306 0.15361 0.15835 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16216 0.21988 0.22361 0.24443 0.24994 Eigenvalues --- 0.25453 0.34279 0.34777 0.34825 0.34926 Eigenvalues --- 0.35152 0.35481 0.35497 0.35565 0.35652 Eigenvalues --- 0.35874 0.37295 0.38240 0.51257 0.51790 Eigenvalues --- 0.53098 0.65353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.08718152D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23262 -0.20766 -0.02112 -0.00385 Iteration 1 RMS(Cart)= 0.00075807 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 -0.00001 0.00001 -0.00001 -0.00001 2.54499 R2 2.75556 0.00001 -0.00004 0.00002 -0.00002 2.75553 R3 2.05732 0.00000 -0.00003 0.00000 -0.00002 2.05729 R4 2.78440 -0.00003 0.00003 -0.00007 -0.00004 2.78436 R5 2.05988 -0.00001 0.00003 -0.00002 0.00001 2.05988 R6 2.81096 -0.00004 -0.00004 -0.00014 -0.00018 2.81079 R7 2.53911 -0.00009 0.00014 -0.00023 -0.00009 2.53902 R8 2.78438 -0.00002 0.00001 -0.00005 -0.00004 2.78434 R9 2.53914 -0.00009 0.00007 -0.00020 -0.00013 2.53901 R10 2.54499 0.00000 0.00000 0.00000 -0.00001 2.54498 R11 2.05988 -0.00001 0.00002 -0.00002 0.00000 2.05988 R12 2.05733 0.00000 -0.00003 -0.00001 -0.00004 2.05729 R13 2.04077 0.00000 0.00006 0.00002 0.00007 2.04084 R14 2.04008 -0.00003 -0.00004 -0.00010 -0.00015 2.03993 R15 2.04000 -0.00001 -0.00001 -0.00004 -0.00006 2.03994 R16 2.04079 0.00000 0.00005 0.00000 0.00006 2.04084 A1 2.10623 0.00000 0.00002 0.00000 0.00001 2.10625 A2 2.12941 0.00000 0.00001 0.00001 0.00002 2.12943 A3 2.04754 0.00000 -0.00003 0.00000 -0.00004 2.04751 A4 2.13215 0.00000 -0.00002 -0.00001 -0.00003 2.13212 A5 2.12058 -0.00001 -0.00006 -0.00006 -0.00011 2.12047 A6 2.03045 0.00001 0.00008 0.00006 0.00014 2.03059 A7 2.04473 0.00001 -0.00001 0.00002 0.00001 2.04474 A8 2.09617 0.00000 0.00003 -0.00001 0.00001 2.09619 A9 2.14228 0.00000 -0.00002 -0.00001 -0.00003 2.14226 A10 2.04469 0.00001 0.00002 0.00004 0.00006 2.04476 A11 2.14232 -0.00001 -0.00004 -0.00004 -0.00008 2.14224 A12 2.09618 0.00000 0.00001 0.00000 0.00001 2.09619 A13 2.13218 0.00000 -0.00002 -0.00003 -0.00005 2.13213 A14 2.03046 0.00001 0.00006 0.00006 0.00011 2.03058 A15 2.12054 0.00000 -0.00004 -0.00003 -0.00007 2.12048 A16 2.10625 -0.00001 0.00001 -0.00002 -0.00001 2.10623 A17 2.04754 0.00000 -0.00003 0.00000 -0.00003 2.04751 A18 2.12939 0.00000 0.00002 0.00002 0.00004 2.12944 A19 2.15900 -0.00003 -0.00007 -0.00028 -0.00035 2.15865 A20 2.15340 0.00000 0.00001 0.00001 0.00002 2.15343 A21 1.97078 0.00003 0.00006 0.00027 0.00033 1.97111 A22 2.15326 0.00001 0.00004 0.00011 0.00015 2.15341 A23 2.15870 -0.00001 0.00002 -0.00005 -0.00003 2.15867 A24 1.97122 -0.00001 -0.00006 -0.00006 -0.00012 1.97110 D1 0.00271 -0.00002 -0.00029 -0.00109 -0.00137 0.00134 D2 -3.14016 -0.00001 -0.00037 -0.00100 -0.00137 -3.14153 D3 -3.13925 -0.00001 -0.00029 -0.00070 -0.00099 -3.14025 D4 0.00105 -0.00001 -0.00038 -0.00062 -0.00099 0.00006 D5 0.00537 0.00000 -0.00002 0.00009 0.00008 0.00545 D6 -3.13698 0.00001 0.00011 0.00054 0.00065 -3.13632 D7 -3.13587 0.00000 -0.00001 -0.00027 -0.00028 -3.13615 D8 0.00497 0.00000 0.00012 0.00018 0.00029 0.00527 D9 -0.01461 0.00002 0.00033 0.00097 0.00130 -0.01330 D10 3.12517 0.00001 0.00027 0.00108 0.00134 3.12652 D11 3.12821 0.00001 0.00042 0.00089 0.00130 3.12951 D12 -0.01520 0.00001 0.00035 0.00099 0.00134 -0.01385 D13 0.01829 0.00000 -0.00010 0.00007 -0.00003 0.01827 D14 -3.12203 -0.00001 0.00001 -0.00006 -0.00005 -3.12208 D15 -3.12143 0.00000 -0.00003 -0.00004 -0.00007 -3.12150 D16 0.02143 0.00000 0.00007 -0.00017 -0.00009 0.02133 D17 -3.13914 0.00001 -0.00008 -0.00019 -0.00027 -3.13940 D18 0.00246 -0.00001 -0.00020 -0.00048 -0.00068 0.00177 D19 0.00054 0.00000 -0.00015 -0.00008 -0.00022 0.00031 D20 -3.14105 -0.00002 -0.00027 -0.00037 -0.00064 3.14149 D21 -0.01138 -0.00001 -0.00019 -0.00103 -0.00122 -0.01260 D22 3.13139 -0.00001 -0.00034 -0.00099 -0.00133 3.13006 D23 3.12898 -0.00001 -0.00029 -0.00091 -0.00120 3.12779 D24 -0.01143 -0.00001 -0.00044 -0.00086 -0.00131 -0.01273 D25 3.14125 0.00002 -0.00008 0.00091 0.00084 -3.14110 D26 0.00076 -0.00001 0.00019 -0.00023 -0.00004 0.00072 D27 0.00096 0.00002 0.00003 0.00078 0.00081 0.00177 D28 -3.13954 -0.00001 0.00030 -0.00036 -0.00006 -3.13960 D29 -0.00062 0.00002 0.00025 0.00099 0.00124 0.00061 D30 -3.14143 0.00001 0.00012 0.00051 0.00064 -3.14079 D31 3.13973 0.00002 0.00042 0.00094 0.00136 3.14108 D32 -0.00108 0.00001 0.00028 0.00047 0.00075 -0.00033 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002973 0.001800 NO RMS Displacement 0.000758 0.001200 YES Predicted change in Energy=-1.830505D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.508378 -1.177993 -0.233212 2 6 0 1.428949 -1.410283 0.537893 3 6 0 0.454663 -0.353602 0.862181 4 6 0 0.717811 1.003834 0.314011 5 6 0 1.917324 1.169154 -0.525501 6 6 0 2.758071 0.149150 -0.783296 7 1 0 -1.367463 0.092749 1.892529 8 1 0 3.226035 -1.960958 -0.472253 9 1 0 1.229470 -2.397007 0.955958 10 6 0 -0.617380 -0.635426 1.621482 11 6 0 -0.084330 2.053862 0.557381 12 1 0 2.091370 2.166550 -0.929355 13 1 0 3.644093 0.274304 -1.403377 14 1 0 0.096466 3.042998 0.164666 15 1 0 -0.818461 -1.616476 2.024462 16 1 0 -0.975567 1.998630 1.164818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346748 0.000000 3 C 2.469262 1.473421 0.000000 4 C 2.875057 2.526619 1.487404 0.000000 5 C 2.438007 2.832457 2.526623 1.473411 0.000000 6 C 1.458166 2.438019 2.875072 2.469256 1.346744 7 H 4.599533 3.451675 2.140324 2.769506 4.218452 8 H 1.088672 2.133813 3.470564 3.962246 3.393105 9 H 2.129725 1.090043 2.187378 3.498515 3.922418 10 C 3.674865 2.441726 1.343591 2.485838 3.780313 11 C 4.218064 3.780303 2.485820 1.343584 2.441713 12 H 3.441581 3.922416 3.498511 2.187357 1.090041 13 H 2.183644 3.393115 3.962257 3.470556 2.133811 14 H 4.877745 4.663317 3.485933 2.136952 2.702434 15 H 4.044406 2.702453 2.136959 3.485944 4.663321 16 H 4.917651 4.218461 2.769502 2.140332 3.451670 6 7 8 9 10 6 C 0.000000 7 H 4.917646 0.000000 8 H 2.183643 5.559688 0.000000 9 H 3.441590 3.717540 2.493230 0.000000 10 C 4.218078 1.079967 4.573030 2.637601 0.000000 11 C 3.674859 2.697223 5.304474 4.657807 2.940871 12 H 2.129724 4.922113 4.304966 5.012317 4.657807 13 H 1.088668 6.000970 2.457267 4.304970 5.304482 14 H 4.044395 3.719216 5.936283 5.612798 4.020285 15 H 4.877758 1.800072 4.765523 2.438227 1.079484 16 H 4.599540 2.077385 6.000983 4.922137 2.697238 11 12 13 14 15 11 C 0.000000 12 H 2.637566 0.000000 13 H 4.573022 2.493238 0.000000 14 H 1.079492 2.438173 4.765510 0.000000 15 H 4.020281 5.612792 5.936288 5.099670 0.000000 16 H 1.079969 3.717507 5.559692 1.800073 3.719229 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 1.848818 -0.729058 0.006786 2 6 0 0.690562 -1.416195 0.010594 3 6 0 -0.620389 -0.743698 -0.000633 4 6 0 -0.620370 0.743705 0.001039 5 6 0 0.690579 1.416186 -0.010171 6 6 0 1.848829 0.729041 -0.007151 7 1 0 -2.740195 -1.038387 -0.024488 8 1 0 2.816107 -1.228566 0.013864 9 1 0 0.675053 -2.506078 0.021029 10 6 0 -1.750441 -1.470365 -0.013840 11 6 0 -1.750417 1.470378 0.013574 12 1 0 0.675065 2.506071 -0.020065 13 1 0 2.816118 1.228535 -0.014717 14 1 0 -1.762471 2.549803 0.014471 15 1 0 -1.762512 -2.549781 -0.015276 16 1 0 -2.740188 1.038432 0.023997 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180872 2.3557925 1.3602019 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 186.6684660866 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_diene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000006 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) = 0.872905221820E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-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 0.000001886 -0.000011212 0.000009903 2 6 -0.000005758 -0.000007403 0.000000401 3 6 -0.000008967 -0.000037769 0.000010326 4 6 -0.000000123 0.000026188 -0.000014576 5 6 0.000000874 0.000012011 -0.000004055 6 6 0.000001747 0.000006912 -0.000006698 7 1 0.000001045 -0.000005114 -0.000003968 8 1 0.000006278 -0.000008642 0.000001130 9 1 -0.000007300 0.000009506 -0.000002846 10 6 0.000006608 0.000002980 0.000010029 11 6 -0.000012284 0.000010187 -0.000010765 12 1 -0.000007484 -0.000004029 0.000003630 13 1 0.000010759 0.000004896 -0.000003900 14 1 0.000005216 0.000006257 0.000006518 15 1 -0.000000863 -0.000006253 0.000003408 16 1 0.000008364 0.000001486 0.000001463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037769 RMS 0.000009567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045886 RMS 0.000008673 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.92D-07 DEPred=-1.83D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.19D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00777 0.01301 0.01683 0.01706 0.01855 Eigenvalues --- 0.02075 0.02079 0.02130 0.02212 0.02242 Eigenvalues --- 0.02465 0.02802 0.04335 0.15559 0.15875 Eigenvalues --- 0.15997 0.16000 0.16000 0.16004 0.16032 Eigenvalues --- 0.16346 0.21993 0.22475 0.24443 0.24998 Eigenvalues --- 0.25826 0.34764 0.34822 0.34878 0.35029 Eigenvalues --- 0.35139 0.35478 0.35550 0.35585 0.35642 Eigenvalues --- 0.36147 0.37298 0.39784 0.51561 0.51825 Eigenvalues --- 0.53405 0.66041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.16279511D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99262 0.08549 -0.05047 -0.02369 -0.00395 Iteration 1 RMS(Cart)= 0.00026967 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00001 0.00001 0.00001 0.00001 2.54500 R2 2.75553 0.00002 0.00000 0.00006 0.00006 2.75559 R3 2.05729 0.00001 -0.00001 0.00003 0.00002 2.05731 R4 2.78436 0.00000 -0.00001 0.00000 -0.00001 2.78435 R5 2.05988 -0.00001 0.00002 -0.00003 -0.00002 2.05987 R6 2.81079 0.00005 -0.00001 0.00011 0.00010 2.81088 R7 2.53902 0.00000 0.00004 -0.00003 0.00001 2.53903 R8 2.78434 0.00000 -0.00001 0.00001 0.00000 2.78435 R9 2.53901 0.00001 0.00003 -0.00002 0.00001 2.53902 R10 2.54498 0.00001 0.00000 0.00002 0.00002 2.54500 R11 2.05988 -0.00001 0.00001 -0.00003 -0.00001 2.05986 R12 2.05729 0.00001 -0.00001 0.00004 0.00002 2.05731 R13 2.04084 -0.00001 0.00003 -0.00003 0.00001 2.04085 R14 2.03993 0.00001 -0.00003 0.00002 -0.00001 2.03992 R15 2.03994 0.00000 -0.00001 0.00001 0.00000 2.03995 R16 2.04084 -0.00001 0.00003 -0.00003 0.00000 2.04084 A1 2.10625 0.00000 0.00001 -0.00002 -0.00001 2.10624 A2 2.12943 0.00000 0.00001 -0.00001 0.00000 2.12943 A3 2.04751 0.00000 -0.00002 0.00003 0.00001 2.04752 A4 2.13212 0.00001 -0.00001 0.00004 0.00002 2.13215 A5 2.12047 0.00000 -0.00001 0.00003 0.00002 2.12049 A6 2.03059 -0.00001 0.00002 -0.00007 -0.00005 2.03055 A7 2.04474 0.00000 0.00000 -0.00001 -0.00001 2.04473 A8 2.09619 -0.00001 0.00000 -0.00005 -0.00005 2.09614 A9 2.14226 0.00002 0.00000 0.00006 0.00006 2.14231 A10 2.04476 -0.00001 0.00001 -0.00003 -0.00001 2.04474 A11 2.14224 0.00002 -0.00001 0.00007 0.00006 2.14230 A12 2.09619 -0.00001 0.00000 -0.00004 -0.00004 2.09615 A13 2.13213 0.00000 -0.00001 0.00003 0.00001 2.13215 A14 2.03058 -0.00001 0.00001 -0.00005 -0.00004 2.03054 A15 2.12048 0.00000 0.00000 0.00002 0.00002 2.12050 A16 2.10623 0.00000 0.00000 -0.00001 -0.00001 2.10623 A17 2.04751 0.00000 -0.00001 0.00002 0.00001 2.04752 A18 2.12944 0.00000 0.00001 -0.00002 0.00000 2.12944 A19 2.15865 0.00000 -0.00003 -0.00002 -0.00005 2.15860 A20 2.15343 0.00000 0.00000 0.00000 0.00001 2.15343 A21 1.97111 0.00000 0.00003 0.00002 0.00004 1.97115 A22 2.15341 0.00000 0.00002 0.00002 0.00004 2.15345 A23 2.15867 0.00000 0.00002 -0.00002 -0.00001 2.15867 A24 1.97110 0.00000 -0.00004 0.00000 -0.00003 1.97106 D1 0.00134 0.00000 -0.00013 -0.00028 -0.00041 0.00093 D2 -3.14153 0.00000 -0.00018 -0.00012 -0.00030 3.14135 D3 -3.14025 0.00000 -0.00012 -0.00018 -0.00030 -3.14055 D4 0.00006 0.00000 -0.00018 -0.00002 -0.00020 -0.00014 D5 0.00545 0.00000 0.00002 0.00003 0.00005 0.00550 D6 -3.13632 0.00000 0.00003 0.00007 0.00010 -3.13623 D7 -3.13615 0.00000 0.00002 -0.00007 -0.00005 -3.13620 D8 0.00527 0.00000 0.00002 -0.00003 0.00000 0.00526 D9 -0.01330 0.00000 0.00011 0.00030 0.00041 -0.01289 D10 3.12652 0.00001 0.00017 0.00044 0.00061 3.12713 D11 3.12951 0.00000 0.00016 0.00015 0.00031 3.12982 D12 -0.01385 0.00000 0.00022 0.00029 0.00051 -0.01334 D13 0.01827 0.00000 0.00001 -0.00008 -0.00007 0.01820 D14 -3.12208 0.00000 0.00006 0.00018 0.00024 -3.12185 D15 -3.12150 0.00000 -0.00006 -0.00022 -0.00028 -3.12178 D16 0.02133 0.00000 0.00000 0.00003 0.00003 0.02136 D17 -3.13940 0.00000 -0.00010 0.00012 0.00002 -3.13938 D18 0.00177 0.00000 0.00009 -0.00019 -0.00010 0.00168 D19 0.00031 0.00000 -0.00003 0.00027 0.00024 0.00055 D20 3.14149 0.00000 0.00015 -0.00004 0.00011 -3.14158 D21 -0.01260 0.00000 -0.00011 -0.00016 -0.00027 -0.01287 D22 3.13006 0.00000 -0.00015 -0.00005 -0.00020 3.12986 D23 3.12779 -0.00001 -0.00016 -0.00041 -0.00057 3.12721 D24 -0.01273 0.00000 -0.00020 -0.00030 -0.00050 -0.01324 D25 -3.14110 -0.00001 -0.00016 -0.00030 -0.00046 -3.14156 D26 0.00072 0.00000 -0.00004 0.00003 -0.00001 0.00071 D27 0.00177 -0.00001 -0.00011 -0.00003 -0.00014 0.00163 D28 -3.13960 0.00001 0.00002 0.00030 0.00031 -3.13929 D29 0.00061 0.00000 0.00010 0.00019 0.00030 0.00091 D30 -3.14079 0.00000 0.00010 0.00015 0.00025 -3.14055 D31 3.14108 0.00000 0.00014 0.00008 0.00022 3.14130 D32 -0.00033 0.00000 0.00014 0.00004 0.00017 -0.00015 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000766 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-2.200091D-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) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4874 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.08 -DE/DX = 0.0 ! ! R14 R(10,15) 1.0795 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(11,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6791 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0074 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3135 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1617 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4939 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3444 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1549 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1027 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7422 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1559 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7412 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1028 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1622 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3435 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4943 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6784 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3138 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0079 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.6816 -DE/DX = 0.0 ! ! A20 A(3,10,15) 123.3823 -DE/DX = 0.0 ! ! A21 A(7,10,15) 112.9362 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.3816 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.6829 -DE/DX = 0.0 ! ! A24 A(14,11,16) 112.9355 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0769 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 180.0033 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.923 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0035 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.3121 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6981 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.6881 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3018 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.7622 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.1362 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.3078 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.7938 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.0467 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.8822 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.8488 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2222 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -179.8746 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 0.1017 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 0.018 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) -180.0057 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.7219 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.3395 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 179.209 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -0.7296 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -179.9719 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 0.0412 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) 0.1011 -DE/DX = 0.0 ! ! D28 D(5,4,11,16) -179.8857 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0352 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -179.9541 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 179.9706 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) -0.0187 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.508378 -1.177993 -0.233212 2 6 0 1.428949 -1.410283 0.537893 3 6 0 0.454663 -0.353602 0.862181 4 6 0 0.717811 1.003834 0.314011 5 6 0 1.917324 1.169154 -0.525501 6 6 0 2.758071 0.149150 -0.783296 7 1 0 -1.367463 0.092749 1.892529 8 1 0 3.226035 -1.960958 -0.472253 9 1 0 1.229470 -2.397007 0.955958 10 6 0 -0.617380 -0.635426 1.621482 11 6 0 -0.084330 2.053862 0.557381 12 1 0 2.091370 2.166550 -0.929355 13 1 0 3.644093 0.274304 -1.403377 14 1 0 0.096466 3.042998 0.164666 15 1 0 -0.818461 -1.616476 2.024462 16 1 0 -0.975567 1.998630 1.164818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346748 0.000000 3 C 2.469262 1.473421 0.000000 4 C 2.875057 2.526619 1.487404 0.000000 5 C 2.438007 2.832457 2.526623 1.473411 0.000000 6 C 1.458166 2.438019 2.875072 2.469256 1.346744 7 H 4.599533 3.451675 2.140324 2.769506 4.218452 8 H 1.088672 2.133813 3.470564 3.962246 3.393105 9 H 2.129725 1.090043 2.187378 3.498515 3.922418 10 C 3.674865 2.441726 1.343591 2.485838 3.780313 11 C 4.218064 3.780303 2.485820 1.343584 2.441713 12 H 3.441581 3.922416 3.498511 2.187357 1.090041 13 H 2.183644 3.393115 3.962257 3.470556 2.133811 14 H 4.877745 4.663317 3.485933 2.136952 2.702434 15 H 4.044406 2.702453 2.136959 3.485944 4.663321 16 H 4.917651 4.218461 2.769502 2.140332 3.451670 6 7 8 9 10 6 C 0.000000 7 H 4.917646 0.000000 8 H 2.183643 5.559688 0.000000 9 H 3.441590 3.717540 2.493230 0.000000 10 C 4.218078 1.079967 4.573030 2.637601 0.000000 11 C 3.674859 2.697223 5.304474 4.657807 2.940871 12 H 2.129724 4.922113 4.304966 5.012317 4.657807 13 H 1.088668 6.000970 2.457267 4.304970 5.304482 14 H 4.044395 3.719216 5.936283 5.612798 4.020285 15 H 4.877758 1.800072 4.765523 2.438227 1.079484 16 H 4.599540 2.077385 6.000983 4.922137 2.697238 11 12 13 14 15 11 C 0.000000 12 H 2.637566 0.000000 13 H 4.573022 2.493238 0.000000 14 H 1.079492 2.438173 4.765510 0.000000 15 H 4.020281 5.612792 5.936288 5.099670 0.000000 16 H 1.079969 3.717507 5.559692 1.800073 3.719229 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 1.848818 -0.729058 0.006786 2 6 0 0.690562 -1.416195 0.010594 3 6 0 -0.620389 -0.743698 -0.000633 4 6 0 -0.620370 0.743705 0.001039 5 6 0 0.690579 1.416186 -0.010171 6 6 0 1.848829 0.729041 -0.007151 7 1 0 -2.740195 -1.038387 -0.024488 8 1 0 2.816107 -1.228566 0.013864 9 1 0 0.675053 -2.506078 0.021029 10 6 0 -1.750441 -1.470365 -0.013840 11 6 0 -1.750417 1.470378 0.013574 12 1 0 0.675065 2.506071 -0.020065 13 1 0 2.816118 1.228535 -0.014717 14 1 0 -1.762471 2.549803 0.014471 15 1 0 -1.762512 -2.549781 -0.015276 16 1 0 -2.740188 1.038432 0.023997 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180872 2.3557925 1.3602019 ********************************************************************** 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 -- -1.08634 -1.00943 -0.98689 -0.89956 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50335 -0.48948 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42335 -0.39635 -0.39490 -0.31571 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09829 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15762 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138158 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169416 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937894 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937895 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169418 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138153 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841791 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853874 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849260 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366008 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366009 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849260 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 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 C 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 0.853874 0.000000 0.000000 0.000000 14 H 0.000000 0.843600 0.000000 0.000000 15 H 0.000000 0.000000 0.843600 0.000000 16 H 0.000000 0.000000 0.000000 0.841790 Mulliken charges: 1 1 C -0.138158 2 C -0.169416 3 C 0.062106 4 C 0.062105 5 C -0.169418 6 C -0.138153 7 H 0.158209 8 H 0.146126 9 H 0.150740 10 C -0.366008 11 C -0.366009 12 H 0.150740 13 H 0.146126 14 H 0.156400 15 H 0.156400 16 H 0.158210 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007968 2 C -0.018676 3 C 0.062106 4 C 0.062105 5 C -0.018678 6 C 0.007973 10 C -0.051398 11 C -0.051398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2468 Y= 0.0000 Z= -0.0005 Tot= 0.2468 N-N= 1.866684660866D+02 E-N=-3.231337707087D+02 KE=-2.480831605369D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C8H8|EJR15|14-Dec-2017|0| |# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine||exe rcise3_diene_pm6||0,1|C,2.5083783866,-1.1779931747,-0.2332121198|C,1.4 289486502,-1.4102829998,0.537893461|C,0.454663035,-0.3536022444,0.8621 813647|C,0.7178112392,1.003834129,0.3140107418|C,1.917324069,1.1691536 002,-0.5255009041|C,2.7580705319,0.1491498272,-0.7832959419|H,-1.36746 25569,0.0927488982,1.8925289269|H,3.2260353538,-1.9609582745,-0.472252 5174|H,1.2294696271,-2.397006868,0.9559579176|C,-0.617379678,-0.635426 1047,1.6214820143|C,-0.0843304717,2.0538616378,0.5573810843|H,2.091370 2239,2.1665497057,-0.92935452|H,3.6440925414,0.2743041119,-1.403376826 3|H,0.0964659279,3.0429982842,0.1646661625|H,-0.8184613556,-1.61647636 52,2.0244620235|H,-0.9755665238,1.9986298372,1.164818133||Version=EM64 W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=5.116e-009|RMSF=9.567e-006|Di pole=0.0804183,-0.0330453,-0.0432575|PG=C01 [X(C8H8)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 3 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 12:49:35 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_diene_pm6.chk" ------------------- exercise3_diene_pm6 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5083783866,-1.1779931747,-0.2332121198 C,0,1.4289486502,-1.4102829998,0.537893461 C,0,0.454663035,-0.3536022444,0.8621813647 C,0,0.7178112392,1.003834129,0.3140107418 C,0,1.917324069,1.1691536002,-0.5255009041 C,0,2.7580705319,0.1491498272,-0.7832959419 H,0,-1.3674625569,0.0927488982,1.8925289269 H,0,3.2260353538,-1.9609582745,-0.4722525174 H,0,1.2294696271,-2.397006868,0.9559579176 C,0,-0.617379678,-0.6354261047,1.6214820143 C,0,-0.0843304717,2.0538616378,0.5573810843 H,0,2.0913702239,2.1665497057,-0.92935452 H,0,3.6440925414,0.2743041119,-1.4033768263 H,0,0.0964659279,3.0429982842,0.1646661625 H,0,-0.8184613556,-1.6164763652,2.0244620235 H,0,-0.9755665238,1.9986298372,1.164818133 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) 1.4582 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4874 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3436 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3467 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.08 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6791 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0074 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3135 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1617 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4939 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.3444 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1549 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1027 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.7422 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1559 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7412 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1028 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1622 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.3435 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4943 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6784 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.3138 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 122.0079 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.6816 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 123.3823 calculate D2E/DX2 analytically ! ! A21 A(7,10,15) 112.9362 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.3816 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 123.6829 calculate D2E/DX2 analytically ! ! A24 A(14,11,16) 112.9355 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0769 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9967 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.923 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0035 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.3121 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6981 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.6881 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3018 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.7622 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 179.1362 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.3078 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -0.7938 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.0467 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.8822 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.8488 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2222 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -179.8746 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 0.1017 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 0.018 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,15) 179.9943 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.7219 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 179.3395 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 179.209 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -0.7296 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -179.9719 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 0.0412 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) 0.1011 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,16) -179.8857 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.0352 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) -179.9541 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) 179.9706 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) -0.0187 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 2.508378 -1.177993 -0.233212 2 6 0 1.428949 -1.410283 0.537893 3 6 0 0.454663 -0.353602 0.862181 4 6 0 0.717811 1.003834 0.314011 5 6 0 1.917324 1.169154 -0.525501 6 6 0 2.758071 0.149150 -0.783296 7 1 0 -1.367463 0.092749 1.892529 8 1 0 3.226035 -1.960958 -0.472253 9 1 0 1.229470 -2.397007 0.955958 10 6 0 -0.617380 -0.635426 1.621482 11 6 0 -0.084330 2.053862 0.557381 12 1 0 2.091370 2.166550 -0.929355 13 1 0 3.644093 0.274304 -1.403377 14 1 0 0.096466 3.042998 0.164666 15 1 0 -0.818461 -1.616476 2.024462 16 1 0 -0.975567 1.998630 1.164818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346748 0.000000 3 C 2.469262 1.473421 0.000000 4 C 2.875057 2.526619 1.487404 0.000000 5 C 2.438007 2.832457 2.526623 1.473411 0.000000 6 C 1.458166 2.438019 2.875072 2.469256 1.346744 7 H 4.599533 3.451675 2.140324 2.769506 4.218452 8 H 1.088672 2.133813 3.470564 3.962246 3.393105 9 H 2.129725 1.090043 2.187378 3.498515 3.922418 10 C 3.674865 2.441726 1.343591 2.485838 3.780313 11 C 4.218064 3.780303 2.485820 1.343584 2.441713 12 H 3.441581 3.922416 3.498511 2.187357 1.090041 13 H 2.183644 3.393115 3.962257 3.470556 2.133811 14 H 4.877745 4.663317 3.485933 2.136952 2.702434 15 H 4.044406 2.702453 2.136959 3.485944 4.663321 16 H 4.917651 4.218461 2.769502 2.140332 3.451670 6 7 8 9 10 6 C 0.000000 7 H 4.917646 0.000000 8 H 2.183643 5.559688 0.000000 9 H 3.441590 3.717540 2.493230 0.000000 10 C 4.218078 1.079967 4.573030 2.637601 0.000000 11 C 3.674859 2.697223 5.304474 4.657807 2.940871 12 H 2.129724 4.922113 4.304966 5.012317 4.657807 13 H 1.088668 6.000970 2.457267 4.304970 5.304482 14 H 4.044395 3.719216 5.936283 5.612798 4.020285 15 H 4.877758 1.800072 4.765523 2.438227 1.079484 16 H 4.599540 2.077385 6.000983 4.922137 2.697238 11 12 13 14 15 11 C 0.000000 12 H 2.637566 0.000000 13 H 4.573022 2.493238 0.000000 14 H 1.079492 2.438173 4.765510 0.000000 15 H 4.020281 5.612792 5.936288 5.099670 0.000000 16 H 1.079969 3.717507 5.559692 1.800073 3.719229 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 1.848818 -0.729058 0.006786 2 6 0 0.690562 -1.416195 0.010594 3 6 0 -0.620389 -0.743698 -0.000633 4 6 0 -0.620370 0.743705 0.001039 5 6 0 0.690579 1.416186 -0.010171 6 6 0 1.848829 0.729041 -0.007151 7 1 0 -2.740195 -1.038387 -0.024488 8 1 0 2.816107 -1.228566 0.013864 9 1 0 0.675053 -2.506078 0.021029 10 6 0 -1.750441 -1.470365 -0.013840 11 6 0 -1.750417 1.470378 0.013574 12 1 0 0.675065 2.506071 -0.020065 13 1 0 2.816118 1.228535 -0.014717 14 1 0 -1.762471 2.549803 0.014471 15 1 0 -1.762512 -2.549781 -0.015276 16 1 0 -2.740188 1.038432 0.023997 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180872 2.3557925 1.3602019 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 186.6684660866 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_diene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.872905221833E-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=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08634 -1.00943 -0.98689 -0.89956 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50335 -0.48948 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42335 -0.39635 -0.39490 -0.31571 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09829 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15762 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138158 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169416 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937894 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937895 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169418 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138153 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841791 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853874 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849260 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366008 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366009 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849260 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 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 C 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 0.853874 0.000000 0.000000 0.000000 14 H 0.000000 0.843600 0.000000 0.000000 15 H 0.000000 0.000000 0.843600 0.000000 16 H 0.000000 0.000000 0.000000 0.841790 Mulliken charges: 1 1 C -0.138158 2 C -0.169416 3 C 0.062106 4 C 0.062105 5 C -0.169418 6 C -0.138153 7 H 0.158209 8 H 0.146126 9 H 0.150740 10 C -0.366008 11 C -0.366009 12 H 0.150740 13 H 0.146126 14 H 0.156400 15 H 0.156400 16 H 0.158210 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007968 2 C -0.018676 3 C 0.062106 4 C 0.062105 5 C -0.018678 6 C 0.007973 10 C -0.051398 11 C -0.051398 APT charges: 1 1 C -0.153159 2 C -0.193702 3 C 0.072226 4 C 0.072225 5 C -0.193707 6 C -0.153150 7 H 0.165543 8 H 0.178360 9 H 0.172892 10 C -0.463317 11 C -0.463316 12 H 0.172892 13 H 0.178362 14 H 0.221127 15 H 0.221129 16 H 0.165547 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025201 2 C -0.020810 3 C 0.072226 4 C 0.072225 5 C -0.020815 6 C 0.025212 10 C -0.076645 11 C -0.076643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2468 Y= 0.0000 Z= -0.0005 Tot= 0.2468 N-N= 1.866684660866D+02 E-N=-3.231337707087D+02 KE=-2.480831605338D+01 Exact polarizability: 107.313 0.000 101.891 -0.001 0.265 13.034 Approx polarizability: 84.763 0.000 65.475 -0.002 0.083 8.429 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 --- -2.7231 -2.5923 -0.2018 0.0084 0.1526 1.8582 Low frequencies --- 6.2924 194.3934 337.1398 Diagonal vibrational polarizability: 2.7244302 2.6607763 10.8005340 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 6.2748 194.3934 337.1398 Red. masses -- 3.1295 3.1735 2.5157 Frc consts -- 0.0001 0.0707 0.1685 IR Inten -- 0.0000 0.8185 0.0685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 1 0.00 0.00 -0.41 0.01 0.00 -0.28 0.01 0.49 0.00 8 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 0.01 0.01 9 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 -0.03 0.00 10 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 12 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 0.03 0.00 13 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 -0.01 -0.01 14 1 0.00 0.00 0.25 -0.01 0.00 -0.22 -0.36 -0.24 0.00 15 1 0.00 0.00 -0.25 0.01 0.00 -0.22 -0.36 0.24 0.00 16 1 0.00 0.00 0.41 -0.01 0.00 -0.28 0.01 -0.49 0.00 4 5 6 A A A Frequencies -- 386.2468 410.8054 419.8645 Red. masses -- 2.0942 2.2766 2.9214 Frc consts -- 0.1841 0.2264 0.3034 IR Inten -- 0.0001 9.2760 2.1343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 2 6 0.00 0.00 -0.09 0.01 -0.01 -0.11 -0.07 0.02 -0.01 3 6 0.00 0.00 -0.10 0.00 -0.01 0.20 0.02 0.19 0.01 4 6 0.00 0.00 0.10 0.00 -0.01 0.20 -0.02 0.19 0.01 5 6 0.00 0.00 0.09 -0.01 -0.01 -0.11 0.07 0.02 -0.01 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 0.30 0.00 0.03 0.13 0.06 -0.32 0.01 8 1 0.00 0.01 0.58 0.01 0.01 -0.02 -0.04 -0.18 0.00 9 1 0.00 0.00 -0.10 0.02 -0.01 -0.45 -0.22 0.02 -0.03 10 6 0.00 0.00 0.03 0.00 0.01 -0.06 0.17 -0.04 0.00 11 6 0.00 0.00 -0.03 0.00 0.01 -0.06 -0.17 -0.04 0.00 12 1 0.00 0.00 0.10 -0.02 -0.01 -0.45 0.22 0.02 -0.03 13 1 0.00 -0.01 -0.58 -0.01 0.01 -0.02 0.04 -0.18 0.00 14 1 0.00 0.00 0.13 0.02 0.01 -0.47 -0.47 -0.05 -0.02 15 1 0.00 0.00 -0.13 -0.02 0.01 -0.47 0.47 -0.05 -0.02 16 1 0.00 0.00 -0.30 0.00 0.03 0.13 -0.06 -0.32 0.01 7 8 9 A A A Frequencies -- 473.6414 553.9258 576.4695 Red. masses -- 4.7206 6.8407 1.0733 Frc consts -- 0.6239 1.2367 0.2101 IR Inten -- 0.4208 0.8622 12.3086 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.12 0.00 0.28 0.02 0.00 0.00 0.00 -0.01 2 6 0.18 -0.11 0.01 0.05 0.36 0.00 0.00 0.00 0.02 3 6 0.19 0.01 -0.01 -0.17 0.02 0.00 0.00 0.00 -0.05 4 6 -0.19 0.01 -0.01 -0.17 -0.02 0.00 0.00 0.00 -0.05 5 6 -0.18 -0.11 0.01 0.05 -0.36 0.00 0.00 0.00 0.02 6 6 -0.17 -0.12 0.00 0.28 -0.02 0.00 0.00 0.00 -0.01 7 1 0.20 0.40 -0.01 -0.17 -0.03 0.02 -0.01 0.00 0.48 8 1 0.24 0.04 0.00 0.16 -0.20 -0.01 0.00 0.00 0.11 9 1 0.08 -0.11 0.02 0.04 0.33 0.02 0.00 0.00 0.25 10 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 11 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 0.01 12 1 -0.08 -0.11 0.02 0.04 -0.33 -0.01 0.00 0.00 0.25 13 1 -0.24 0.04 0.00 0.16 0.20 0.01 0.00 0.00 0.11 14 1 0.13 0.18 0.03 -0.16 0.02 0.02 0.00 0.00 -0.43 15 1 -0.13 0.18 0.03 -0.16 -0.02 -0.02 0.00 0.00 -0.43 16 1 -0.20 0.40 -0.01 -0.17 0.03 -0.02 0.01 0.00 0.48 10 11 12 A A A Frequencies -- 594.9988 707.7185 805.4299 Red. masses -- 1.1191 2.6667 1.2645 Frc consts -- 0.2334 0.7870 0.4833 IR Inten -- 0.0022 0.0024 72.9329 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.01 0.00 0.05 2 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.07 3 6 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 0.04 0.00 0.00 -0.07 -0.01 0.00 0.05 7 1 0.00 0.00 0.48 0.00 0.00 0.08 -0.01 0.00 0.16 8 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.01 -0.01 -0.60 9 1 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 10 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 -0.20 0.00 0.00 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 0.12 0.00 0.00 -0.06 -0.01 -0.01 -0.60 14 1 0.01 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 15 1 0.01 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 16 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.01 0.00 0.16 13 14 15 A A A Frequencies -- 817.6219 836.7301 895.7791 Red. masses -- 5.9630 3.4504 1.5247 Frc consts -- 2.3487 1.4233 0.7209 IR Inten -- 2.0244 0.7502 0.0016 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.17 0.00 -0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 0.22 -0.01 -0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 0.01 0.01 0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 0.01 0.01 0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 0.22 -0.01 -0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 -0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 0.08 7 1 -0.22 -0.23 -0.02 0.03 -0.11 0.00 0.00 0.00 -0.10 8 1 0.34 -0.05 0.05 -0.14 -0.11 0.00 0.00 0.00 0.39 9 1 -0.09 0.21 0.03 -0.26 0.15 -0.01 0.00 0.01 0.56 10 6 -0.15 -0.05 0.00 0.12 0.15 0.00 0.00 0.00 0.00 11 6 0.15 -0.05 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 12 1 0.09 0.21 0.03 -0.26 -0.15 0.01 0.00 -0.01 -0.56 13 1 -0.34 -0.05 0.05 -0.14 0.11 0.00 0.00 0.00 -0.39 14 1 0.02 -0.06 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 15 1 -0.02 -0.06 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 16 1 0.22 -0.23 -0.02 0.03 0.11 0.00 0.00 0.00 0.10 16 17 18 A A A Frequencies -- 951.5093 954.1839 958.9160 Red. masses -- 1.5680 1.5647 1.4496 Frc consts -- 0.8364 0.8393 0.7854 IR Inten -- 5.9379 2.6773 0.0375 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 2 6 0.05 -0.08 0.00 -0.05 0.10 0.00 0.00 0.00 -0.11 3 6 -0.03 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.02 4 6 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.02 5 6 0.05 0.08 0.00 0.05 0.10 0.00 0.00 0.00 -0.11 6 6 0.04 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 7 1 -0.27 -0.45 0.00 0.25 0.42 0.00 0.01 0.01 -0.10 8 1 0.08 0.05 0.00 -0.08 -0.16 0.01 0.00 -0.01 -0.42 9 1 0.05 -0.07 0.00 -0.11 0.08 -0.01 0.00 0.01 0.54 10 6 -0.09 0.08 0.00 0.07 -0.08 0.00 0.00 0.00 0.01 11 6 -0.09 -0.08 0.00 -0.07 -0.08 0.00 0.00 0.00 0.01 12 1 0.05 0.07 0.00 0.11 0.08 -0.01 0.00 0.01 0.54 13 1 0.08 -0.05 0.00 0.08 -0.16 0.01 0.00 -0.01 -0.42 14 1 0.43 -0.04 0.00 0.43 -0.04 0.00 0.01 0.00 -0.02 15 1 0.43 0.04 0.00 -0.43 -0.04 0.00 -0.01 0.00 -0.02 16 1 -0.27 0.45 0.00 -0.25 0.42 0.00 -0.01 0.01 -0.10 19 20 21 A A A Frequencies -- 983.7441 1029.2069 1036.7963 Red. masses -- 1.6672 1.3926 1.3613 Frc consts -- 0.9506 0.8691 0.8622 IR Inten -- 0.0000 0.0117 187.9193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.04 4 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 0.00 0.00 0.07 -0.01 0.00 0.49 0.01 0.00 -0.49 8 1 0.00 0.01 0.57 0.00 0.00 -0.02 0.00 0.00 0.01 9 1 0.00 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 -0.07 10 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.12 11 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.12 12 1 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 13 1 0.00 -0.01 -0.57 0.00 0.00 0.02 0.00 0.00 0.01 14 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 15 1 0.00 0.00 0.05 0.00 0.00 0.49 0.01 0.00 -0.49 16 1 0.00 0.00 -0.07 -0.01 0.00 -0.49 -0.01 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1641 1163.6095 1194.5471 Red. masses -- 1.8777 1.4189 1.0638 Frc consts -- 1.3366 1.1320 0.8944 IR Inten -- 3.3489 16.1368 3.3833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 3 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 4 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 5 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 6 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 8 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 9 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 10 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 11 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 12 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 13 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 14 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 15 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 16 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 25 26 27 A A A Frequencies -- 1268.0391 1314.9724 1330.1337 Red. masses -- 1.3564 1.2502 1.1720 Frc consts -- 1.2850 1.2737 1.2217 IR Inten -- 0.0114 7.3983 33.1793 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 0.04 0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 8 1 0.00 -0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 9 1 0.67 -0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 10 6 0.01 -0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 11 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 12 1 -0.67 -0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 13 1 0.00 -0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 14 1 0.14 -0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 15 1 -0.14 -0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 16 1 -0.04 0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 28 29 30 A A A Frequencies -- 1354.6472 1378.1559 1414.9859 Red. masses -- 1.5153 1.7724 6.0161 Frc consts -- 1.6384 1.9834 7.0970 IR Inten -- 2.0707 4.0573 23.3441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 2 6 -0.08 0.05 0.00 -0.07 -0.01 0.00 0.19 -0.13 0.00 3 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 4 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 5 6 0.08 0.05 0.00 -0.07 0.01 0.00 0.19 0.13 0.00 6 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 7 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 8 1 0.15 0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 9 1 0.20 0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 10 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 11 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 12 1 -0.20 0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 13 1 -0.15 0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 14 1 0.34 0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 15 1 -0.34 0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 16 1 0.15 -0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 31 32 33 A A A Frequencies -- 1715.7897 1748.6177 1748.6737 Red. masses -- 10.1087 9.7160 9.4831 Frc consts -- 17.5337 17.5036 17.0852 IR Inten -- 0.3046 1.3178 0.9127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 0.00 -0.17 -0.14 0.00 0.21 0.11 0.00 2 6 0.40 0.18 0.00 0.13 0.09 0.00 -0.20 -0.09 0.00 3 6 -0.14 -0.08 0.00 0.43 0.34 0.00 -0.22 -0.10 0.00 4 6 -0.14 0.08 0.00 0.27 -0.25 0.00 0.40 -0.25 0.00 5 6 0.40 -0.18 0.00 0.02 -0.04 0.00 0.23 -0.12 0.00 6 6 -0.31 0.30 0.00 -0.04 0.07 0.00 -0.27 0.16 0.00 7 1 0.03 -0.01 0.00 -0.21 0.12 0.00 0.12 -0.07 0.00 8 1 -0.22 -0.05 0.00 -0.09 0.05 0.00 0.02 -0.18 0.00 9 1 -0.04 0.16 0.00 0.12 0.10 0.00 -0.01 -0.09 0.00 10 6 0.07 0.06 0.00 -0.37 -0.24 0.00 0.20 0.11 0.00 11 6 0.07 -0.06 0.00 -0.23 0.16 0.00 -0.35 0.21 0.00 12 1 -0.04 -0.16 0.00 0.10 -0.04 0.00 0.06 -0.12 0.00 13 1 -0.22 0.05 0.00 -0.07 0.05 0.00 -0.06 -0.18 0.00 14 1 0.01 -0.06 0.00 -0.03 0.14 0.00 0.03 0.21 0.00 15 1 0.01 0.06 0.00 -0.01 -0.23 0.00 -0.04 0.12 0.00 16 1 0.03 0.01 0.00 -0.13 -0.07 0.00 -0.20 -0.11 0.00 34 35 36 A A A Frequencies -- 1766.0271 2726.9596 2727.0284 Red. masses -- 9.7947 1.0956 1.0942 Frc consts -- 17.9986 4.8003 4.7941 IR Inten -- 0.0368 42.9274 37.5150 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.14 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.04 0.00 0.45 -0.16 0.00 0.53 -0.19 0.01 8 1 0.03 -0.20 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 9 1 0.10 -0.15 0.00 0.00 0.06 0.00 0.00 0.09 0.00 10 6 -0.19 -0.12 0.00 -0.03 0.05 0.00 -0.04 0.06 0.00 11 6 0.19 -0.12 0.00 -0.04 -0.06 0.00 0.03 0.05 0.00 12 1 -0.10 -0.15 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 13 1 -0.04 -0.20 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 14 1 -0.02 -0.12 0.00 -0.04 0.50 0.00 0.03 -0.42 0.00 15 1 0.02 -0.12 0.00 -0.03 -0.42 0.00 -0.04 -0.51 0.00 16 1 0.10 0.04 0.00 0.54 0.19 -0.01 -0.44 -0.16 0.00 37 38 39 A A A Frequencies -- 2744.9851 2748.5875 2755.6358 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7504 4.7594 4.8020 IR Inten -- 97.3624 38.7022 97.4788 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 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 8 1 0.39 -0.20 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 9 1 0.01 0.54 -0.01 0.01 0.60 -0.01 -0.01 -0.44 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.54 0.00 0.01 -0.61 0.01 0.01 -0.44 0.00 13 1 -0.39 -0.20 0.00 0.32 0.16 0.00 -0.49 -0.25 0.00 14 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 15 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 16 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 40 41 42 A A A Frequencies -- 2764.4684 2781.9135 2788.6823 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8638 4.8076 4.8319 IR Inten -- 190.8946 238.9960 115.1761 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 0.07 -0.03 0.00 0.43 -0.19 0.00 -0.42 0.18 0.00 8 1 0.54 -0.27 0.00 -0.03 0.02 0.00 0.06 -0.03 0.00 9 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 10 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 0.04 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 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 13 1 0.54 0.27 0.00 0.03 0.02 0.00 0.06 0.03 0.00 14 1 0.00 -0.06 0.00 -0.01 0.52 0.00 -0.01 0.52 0.00 15 1 0.00 0.06 0.00 0.01 0.52 0.00 -0.01 -0.53 0.00 16 1 0.07 0.03 0.00 -0.43 -0.19 0.00 -0.42 -0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.81177 766.086651326.81860 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00008 Z 0.00000 0.00008 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06528 Rotational constants (GHZ): 3.21809 2.35579 1.36020 Zero-point vibrational energy 325785.1 (Joules/Mol) 77.86451 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 9.03 279.69 485.07 555.72 591.06 (Kelvin) 604.09 681.46 796.97 829.41 856.07 1018.25 1158.83 1176.37 1203.87 1288.82 1369.01 1372.86 1379.66 1415.39 1480.80 1491.72 1581.45 1674.17 1718.68 1824.42 1891.95 1913.76 1949.03 1982.86 2035.85 2468.64 2515.87 2515.95 2540.92 3923.48 3923.58 3949.42 3954.60 3964.74 3977.45 4002.55 4012.29 Zero-point correction= 0.124085 (Hartree/Particle) Thermal correction to Energy= 0.131218 Thermal correction to Enthalpy= 0.132162 Thermal correction to Gibbs Free Energy= 0.090831 Sum of electronic and zero-point Energies= 0.211376 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178121 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 86.989 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 19.317 Vibration 1 0.593 1.987 8.937 Vibration 2 0.635 1.848 2.186 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.500 1.015 Vibration 5 0.775 1.447 0.924 Vibration 6 0.783 1.427 0.892 Vibration 7 0.830 1.309 0.727 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.166288D-41 -41.779139 -96.200023 Total V=0 0.197641D+16 15.295877 35.220059 Vib (Bot) 0.147456D-54 -54.831336 -126.253817 Vib (Bot) 1 0.330237D+02 1.518825 3.497224 Vib (Bot) 2 0.102790D+01 0.011952 0.027520 Vib (Bot) 3 0.551758D+00 -0.258251 -0.594645 Vib (Bot) 4 0.466054D+00 -0.331564 -0.763454 Vib (Bot) 5 0.430412D+00 -0.366116 -0.843012 Vib (Bot) 6 0.418248D+00 -0.378566 -0.871680 Vib (Bot) 7 0.355028D+00 -0.449737 -1.035559 Vib (Bot) 8 0.282241D+00 -0.549380 -1.264994 Vib (Bot) 9 0.265271D+00 -0.576310 -1.327004 Vib (Bot) 10 0.252248D+00 -0.598172 -1.377342 Vib (V=0) 0.175259D+03 2.243680 5.166265 Vib (V=0) 1 0.335274D+02 1.525401 3.512364 Vib (V=0) 2 0.164306D+01 0.215653 0.496559 Vib (V=0) 3 0.124461D+01 0.095032 0.218819 Vib (V=0) 4 0.118352D+01 0.073177 0.168497 Vib (V=0) 5 0.115974D+01 0.064360 0.148194 Vib (V=0) 6 0.115187D+01 0.061403 0.141385 Vib (V=0) 7 0.111322D+01 0.046583 0.107261 Vib (V=0) 8 0.107416D+01 0.031069 0.071539 Vib (V=0) 9 0.106601D+01 0.027762 0.063924 Vib (V=0) 10 0.106003D+01 0.025317 0.058293 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270271D+06 5.431800 12.507181 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001886 -0.000011212 0.000009903 2 6 -0.000005758 -0.000007403 0.000000401 3 6 -0.000008967 -0.000037768 0.000010326 4 6 -0.000000122 0.000026189 -0.000014577 5 6 0.000000874 0.000012011 -0.000004055 6 6 0.000001746 0.000006912 -0.000006698 7 1 0.000001045 -0.000005114 -0.000003968 8 1 0.000006278 -0.000008642 0.000001131 9 1 -0.000007300 0.000009506 -0.000002846 10 6 0.000006609 0.000002980 0.000010029 11 6 -0.000012284 0.000010187 -0.000010765 12 1 -0.000007484 -0.000004029 0.000003631 13 1 0.000010760 0.000004896 -0.000003900 14 1 0.000005216 0.000006256 0.000006519 15 1 -0.000000863 -0.000006254 0.000003408 16 1 0.000008364 0.000001486 0.000001462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037768 RMS 0.000009567 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045887 RMS 0.000008673 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00750 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02339 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10592 0.10775 0.10935 0.11209 Eigenvalues --- 0.11224 0.14609 0.14737 0.15351 0.16554 Eigenvalues --- 0.18517 0.26235 0.26378 0.26901 0.26946 Eigenvalues --- 0.27528 0.27963 0.28032 0.28087 0.37889 Eigenvalues --- 0.38724 0.39904 0.42615 0.66344 0.71792 Eigenvalues --- 0.75017 0.76605 Angle between quadratic step and forces= 88.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967564 RMS(Int)= 0.00002139 Iteration 2 RMS(Cart)= 0.00003704 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00001 0.00000 0.00000 0.00001 2.54499 R2 2.75553 0.00002 0.00000 0.00003 0.00004 2.75557 R3 2.05729 0.00001 0.00000 0.00003 0.00003 2.05732 R4 2.78436 0.00000 0.00000 -0.00001 -0.00001 2.78435 R5 2.05988 -0.00001 0.00000 -0.00002 -0.00002 2.05986 R6 2.81079 0.00005 0.00000 0.00010 0.00009 2.81088 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.78434 0.00000 0.00000 0.00001 0.00001 2.78435 R9 2.53901 0.00001 0.00000 0.00002 0.00002 2.53902 R10 2.54498 0.00001 0.00000 0.00001 0.00001 2.54499 R11 2.05988 -0.00001 0.00000 -0.00002 -0.00002 2.05986 R12 2.05729 0.00001 0.00000 0.00004 0.00004 2.05732 R13 2.04084 -0.00001 0.00000 -0.00002 -0.00002 2.04082 R14 2.03993 0.00001 0.00000 0.00003 0.00003 2.03996 R15 2.03994 0.00000 0.00000 0.00001 0.00001 2.03996 R16 2.04084 -0.00001 0.00000 -0.00002 -0.00002 2.04082 A1 2.10625 0.00000 0.00000 -0.00002 -0.00002 2.10623 A2 2.12943 0.00000 0.00000 -0.00001 -0.00001 2.12942 A3 2.04751 0.00000 0.00000 0.00003 0.00003 2.04754 A4 2.13212 0.00001 0.00000 0.00008 0.00007 2.13219 A5 2.12047 0.00000 0.00000 0.00002 0.00002 2.12049 A6 2.03059 -0.00001 0.00000 -0.00010 -0.00009 2.03050 A7 2.04474 0.00000 0.00000 0.00004 0.00002 2.04476 A8 2.09619 -0.00001 0.00000 -0.00009 -0.00008 2.09611 A9 2.14226 0.00002 0.00000 0.00005 0.00006 2.14231 A10 2.04476 -0.00001 0.00000 0.00002 0.00000 2.04476 A11 2.14224 0.00002 0.00000 0.00007 0.00008 2.14231 A12 2.09619 -0.00001 0.00000 -0.00009 -0.00008 2.09611 A13 2.13213 0.00000 0.00000 0.00007 0.00006 2.13219 A14 2.03058 -0.00001 0.00000 -0.00008 -0.00008 2.03050 A15 2.12048 0.00000 0.00000 0.00001 0.00002 2.12049 A16 2.10623 0.00000 0.00000 0.00000 -0.00001 2.10623 A17 2.04751 0.00000 0.00000 0.00003 0.00003 2.04754 A18 2.12944 0.00000 0.00000 -0.00002 -0.00002 2.12942 A19 2.15865 0.00000 0.00000 0.00002 0.00002 2.15867 A20 2.15343 0.00000 0.00000 0.00000 0.00000 2.15342 A21 1.97111 0.00000 0.00000 -0.00001 -0.00001 1.97110 A22 2.15341 0.00000 0.00000 0.00001 0.00001 2.15342 A23 2.15867 0.00000 0.00000 -0.00001 -0.00001 2.15867 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 0.00134 0.00000 0.00000 -0.00109 -0.00109 0.00026 D2 -3.14153 0.00000 0.00000 -0.00013 -0.00013 3.14152 D3 -3.14025 0.00000 0.00000 -0.00105 -0.00105 -3.14130 D4 0.00006 0.00000 0.00000 -0.00010 -0.00010 -0.00004 D5 0.00545 0.00000 0.00000 -0.00396 -0.00396 0.00149 D6 -3.13632 0.00000 0.00000 -0.00381 -0.00381 -3.14014 D7 -3.13615 0.00000 0.00000 -0.00399 -0.00399 -3.14014 D8 0.00527 0.00000 0.00000 -0.00385 -0.00385 0.00142 D9 -0.01330 0.00000 0.00000 0.00979 0.00979 -0.00351 D10 3.12652 0.00001 0.00000 0.01116 0.01116 3.13767 D11 3.12951 0.00000 0.00000 0.00888 0.00888 3.13839 D12 -0.01385 0.00000 0.00000 0.01025 0.01025 -0.00361 D13 0.01827 0.00000 0.00000 -0.01331 -0.01331 0.00496 D14 -3.12208 0.00000 0.00000 -0.01413 -0.01413 -3.13622 D15 -3.12150 0.00000 0.00000 -0.01472 -0.01472 -3.13622 D16 0.02133 0.00000 0.00000 -0.01554 -0.01554 0.00580 D17 -3.13940 0.00000 0.00000 -0.00159 -0.00159 -3.14099 D18 0.00177 0.00000 0.00000 -0.00131 -0.00131 0.00046 D19 0.00031 0.00000 0.00000 -0.00015 -0.00015 0.00017 D20 3.14149 0.00000 0.00000 0.00013 0.00013 -3.14156 D21 -0.01260 0.00000 0.00000 0.00909 0.00909 -0.00351 D22 3.13006 0.00000 0.00000 0.00833 0.00833 3.13840 D23 3.12779 -0.00001 0.00000 0.00989 0.00989 3.13767 D24 -0.01273 0.00000 0.00000 0.00913 0.00913 -0.00361 D25 -3.14110 -0.00001 0.00000 -0.00046 -0.00046 -3.14156 D26 0.00072 0.00000 0.00000 -0.00055 -0.00055 0.00017 D27 0.00177 -0.00001 0.00000 -0.00130 -0.00130 0.00046 D28 -3.13960 0.00001 0.00000 -0.00140 -0.00140 -3.14099 D29 0.00061 0.00000 0.00000 -0.00036 -0.00036 0.00026 D30 -3.14079 0.00000 0.00000 -0.00051 -0.00051 -3.14130 D31 3.14108 0.00000 0.00000 0.00044 0.00044 3.14152 D32 -0.00033 0.00000 0.00000 0.00029 0.00029 -0.00004 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.027956 0.001800 NO RMS Displacement 0.009676 0.001200 NO Predicted change in Energy=-3.772971D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|C8H8|EJR15|14-Dec-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||exerci se3_diene_pm6||0,1|C,2.5083783866,-1.1779931747,-0.2332121198|C,1.4289 486502,-1.4102829998,0.537893461|C,0.454663035,-0.3536022444,0.8621813 647|C,0.7178112392,1.003834129,0.3140107418|C,1.917324069,1.1691536002 ,-0.5255009041|C,2.7580705319,0.1491498272,-0.7832959419|H,-1.36746255 69,0.0927488982,1.8925289269|H,3.2260353538,-1.9609582745,-0.472252517 4|H,1.2294696271,-2.397006868,0.9559579176|C,-0.617379678,-0.635426104 7,1.6214820143|C,-0.0843304717,2.0538616378,0.5573810843|H,2.091370223 9,2.1665497057,-0.92935452|H,3.6440925414,0.2743041119,-1.4033768263|H ,0.0964659279,3.0429982842,0.1646661625|H,-0.8184613556,-1.6164763652, 2.0244620235|H,-0.9755665238,1.9986298372,1.164818133||Version=EM64W-G 09RevD.01|State=1-A|HF=0.0872905|RMSD=1.245e-009|RMSF=9.567e-006|ZeroP oint=0.124085|Thermal=0.1312177|Dipole=0.0804183,-0.0330454,-0.0432575 |DipoleDeriv=-0.2848236,0.0273816,0.0834006,0.0345001,0.0051447,-0.063 9645,0.0830718,-0.061,-0.1797979,-0.102236,-0.0952159,-0.0353121,-0.06 51365,-0.2806847,0.0645975,-0.0424428,0.0867421,-0.1981863,0.0606193,- 0.0409961,0.0394287,-0.215777,0.1154521,0.1384913,0.0895709,0.0220742, 0.0406079,0.1524474,0.0021633,-0.0304944,0.178469,-0.0792143,-0.064102 4,-0.0819048,0.0494344,0.1434424,-0.0927661,-0.0329094,-0.0623683,-0.0 651522,-0.3079077,0.073683,-0.0534934,0.0555944,-0.1804482,-0.2465932, 0.1256453,0.0326916,0.1192816,-0.0763625,-0.0969836,0.0324925,-0.10132 08,-0.1364948,0.2532163,0.0432881,-0.049416,-0.0946349,0.0472476,0.099 6826,-0.0101177,0.0133918,0.1961661,0.219604,-0.0569674,-0.0232025,-0. 1383452,0.167486,0.0873269,0.0000575,0.034124,0.1479905,0.0955886,0.03 24529,0.0310484,0.0465183,0.266429,-0.0614722,0.0266512,-0.0528994,0.1 566595,-0.5008358,-0.1036643,0.0550627,0.0138297,-0.4023229,-0.0247253 ,0.0220538,0.0510159,-0.4867909,-0.4532918,0.1223047,-0.0368018,0.0053 009,-0.4994899,0.0070463,-0.0042072,-0.0696282,-0.4371667,0.1029464,0. 0610678,0.0192764,0.0475399,0.2531283,-0.0587408,0.0232665,-0.0683162, 0.1626009,0.2622292,-0.0323763,-0.0593748,0.0490306,0.0733716,-0.00757 6,-0.0827291,0.0455377,0.1994855,0.1356558,0.0454306,0.0225616,-0.0372 46,0.3498093,-0.0192928,0.0452689,-0.0748959,0.1779148,0.167077,0.0407 664,0.0015144,0.1249337,0.2799856,-0.1043565,-0.0223026,-0.0515226,0.2 163231,0.2310577,-0.1383341,0.0120467,-0.003069,0.0879096,0.0303649,-0 .0251804,0.1216352,0.1776731|Polar=80.6517323,-12.1409499,98.0074787,- 40.4990012,-15.5488375,43.5796757|HyperPolar=30.3675496,-5.6941326,13. 6727863,-16.0344316,-13.1496227,0.1514993,-5.4682536,10.8432541,-0.771 9812,-10.7685689|PG=C01 [X(C8H8)]|NImag=0||0.61092099,0.00061369,0.530 30036,-0.31000552,-0.11551885,0.37140487,-0.37431687,-0.04845652,0.220 36153,0.63334031,-0.07597809,-0.08339582,0.05687672,-0.00934425,0.4983 1255,0.22837041,0.03893938,-0.21809415,-0.32065701,-0.09967481,0.37374 099,-0.04418791,0.01168785,0.02921194,-0.13062058,0.09286626,0.0134222 3,0.66226322,0.01614328,0.00656954,-0.01061337,0.09327454,-0.17249044, -0.03005386,-0.00189592,0.56281355,0.02783603,-0.00787129,-0.00975820, 0.01351395,-0.02992892,-0.06857323,-0.32782792,-0.11521067,0.38777515, -0.00662282,-0.00250719,0.00258729,0.00634720,0.01623479,-0.00450124,- 0.06829232,-0.03951633,0.01047033,0.56821058,0.00344466,0.00107029,-0. 00365929,0.00767872,-0.03746349,0.00736716,-0.01816703,-0.20478520,0.0 4971460,-0.20096610,0.74177287,0.00095463,0.00039190,-0.00448027,-0.00 225659,0.00205530,0.00737707,0.00467049,0.06352097,-0.08976253,-0.2233 2265,-0.03097206,0.30290326,0.01386470,0.02515999,-0.01233953,-0.00778 557,-0.00001599,0.00536339,-0.00629741,-0.01457566,0.01265403,-0.18197 272,-0.03411206,0.08454880,0.54776270,0.01173968,-0.06244092,0.0121597 1,0.00451441,-0.00641556,-0.00096990,-0.02298928,-0.01012817,0.0197178 1,-0.03374996,-0.05970302,0.02000873,-0.20977540,0.67730456,-0.0084708 8,0.00333586,0.01071247,0.00410366,0.00197601,-0.00278994,0.01479744,0 .01414285,-0.00731374,0.08465655,0.02021299,-0.13002238,-0.21068487,-0 .01843384,0.28035352,-0.07162602,-0.04953152,0.01753062,-0.00770546,-0 .02751208,0.01702446,-0.00554804,0.00011087,0.00112826,-0.03867343,0.0 2401517,0.02257773,-0.25477682,0.24063795,0.05979240,0.53015569,-0.014 05448,-0.23338448,0.05780869,-0.04096810,-0.01558141,0.03304633,0.0062 0887,-0.00131884,-0.00457993,0.02832040,-0.00440591,-0.01582906,0.2131 7933,-0.34073809,-0.05838572,-0.19107710,0.70119225,0.00722434,0.08103 755,-0.09525531,0.02092027,0.02429023,-0.01457636,-0.00061574,-0.00080 200,-0.00316534,0.02132003,-0.01280473,-0.00429820,0.06774374,-0.07644 627,-0.08030250,-0.20429761,-0.03838911,0.28128988,-0.00009988,0.00017 710,-0.00011885,0.00055899,0.00057420,0.00495864,-0.02898307,0.0163387 6,0.01805711,-0.00191073,-0.00104275,-0.00058465,0.00010131,0.00022850 ,-0.00007682,0.00008679,-0.00004764,0.00016668,0.15410718,-0.00040430, 0.00038422,0.00009521,0.00065473,0.00017143,0.00196856,0.00329920,0.00 550852,-0.00176939,-0.00086931,0.00021447,-0.00044746,-0.00000202,-0.0 0012763,0.00006764,0.00024775,0.00017917,-0.00012315,-0.10673883,0.137 96376,0.00003838,-0.00025236,-0.00016159,0.00493269,0.00201955,0.00494 653,0.02176847,-0.00997636,-0.00428537,-0.00062852,-0.00034745,-0.0028 2600,-0.00001426,-0.00007306,0.00011835,0.00008994,0.00006120,0.000255 83,-0.05421155,0.03487985,0.04587596,-0.11666354,0.08693207,0.02322963 ,-0.02890695,0.01736314,0.01766586,0.00070754,0.00093019,0.00487029,0. 00003225,-0.00014236,-0.00005960,0.00019284,-0.00068898,0.00086055,0.0 0428743,0.00442958,0.00053909,-0.00035717,-0.00001690,-0.00030367,0.14 143877,0.08691697,-0.13033866,-0.03085228,0.00586363,0.00364205,-0.003 12814,0.00068460,-0.00014167,0.00209576,-0.00012897,0.00014573,0.00000 696,-0.00074887,-0.00211271,0.00145993,0.01577535,-0.03510446,0.002037 37,-0.00001459,-0.00018648,-0.00017629,-0.10747111,0.16358061,0.023258 24,-0.03083105,-0.04823835,0.02098657,-0.01064071,-0.00458066,0.004925 53,0.00193268,0.00480917,-0.00006457,0.00002679,-0.00009091,0.00087628 ,0.00143329,0.00021961,-0.00277668,0.00939272,0.00615746,-0.00028512,- 0.00016787,-0.00058329,-0.04584366,0.02896082,0.04436261,-0.01049875,- 0.02349260,0.01794708,-0.04182878,-0.03104159,0.00913873,0.00198809,0. 01952240,-0.00242187,-0.00108314,0.00140811,0.00109948,-0.00005456,0.0 0012128,-0.00002372,0.00045280,0.00069070,0.00498765,0.00004198,-0.000 03575,-0.00006672,-0.00114104,-0.00075932,-0.00068128,0.05429056,-0.01 201963,-0.01063998,0.01283998,-0.03159315,-0.18593049,0.06270999,0.008 95429,-0.03277436,0.00581756,0.00193892,-0.00064925,-0.00069974,0.0000 0309,0.00044634,-0.00014548,0.00052801,0.00049919,0.00197288,-0.000062 92,-0.00007079,0.00002429,-0.00067798,0.00077429,-0.00052480,0.0321510 9,0.23003505,0.01463784,0.02034811,-0.00893490,0.00923377,0.06236172,- 0.06591858,0.00074396,-0.00108366,0.00687396,0.00096685,-0.00036449,0. 00073006,-0.00001799,-0.00020247,0.00003394,0.00504078,0.00182413,0.00 460335,-0.00006099,0.00002120,-0.00004610,-0.00070489,-0.00047231,-0.0 0193140,-0.03010519,-0.08161548,0.06584486,0.00243203,0.00555607,-0.00 264658,-0.04628311,0.01765017,0.02863656,-0.37827624,-0.08317504,0.226 51006,-0.00757090,-0.02804304,0.01562384,-0.00129056,0.00017433,0.0014 0279,0.00079364,-0.00302912,0.00040114,-0.12736058,0.08941206,0.029101 26,-0.00014915,-0.00042487,0.00007580,-0.00128241,0.00084718,0.0002824 1,0.60296687,0.00318891,-0.00165717,-0.00136485,0.01804236,0.00461930, -0.01093175,-0.08178128,-0.08887099,0.06057660,-0.02330081,-0.01808757 ,0.02116855,-0.00094299,-0.00236803,0.00153093,-0.00041996,-0.00109084 ,0.00062367,0.08795806,-0.12231362,-0.03311238,0.00009949,0.00029229,- 0.00024097,0.00118473,-0.00119352,-0.00054383,0.03021776,0.43251343,-0 .00192584,-0.00284116,0.00289900,0.02852584,-0.01073239,-0.00864392,0. 22608280,0.06139640,-0.21861316,0.01439427,0.02434710,-0.01100467,0.00 167321,0.00078903,-0.00045736,-0.00033285,0.00226860,-0.00034620,0.029 55548,-0.03402601,-0.05093730,-0.00009881,0.00011456,-0.00023101,0.000 20571,-0.00031512,-0.00044961,-0.31011159,-0.10474372,0.35350202,0.001 48685,0.00126071,-0.00126791,-0.00090514,0.00003730,0.00111825,0.00867 616,0.01480706,-0.00651371,-0.23937208,0.23189564,0.05662438,-0.042031 76,0.02521247,0.02520292,-0.00094560,-0.00493855,0.00257902,-0.0007667 8,-0.00065931,0.00059442,-0.00003636,-0.00001301,-0.00005995,0.0000650 0,-0.00039530,-0.00003340,-0.00174295,-0.00304092,0.00282194,0.4852668 1,-0.00130965,-0.00260191,0.00163127,0.00117794,-0.00324664,0.00042573 ,0.00996216,-0.05201644,0.00888547,0.23057807,-0.36938530,-0.06734985, 0.02485783,-0.00199159,-0.01411067,-0.00263367,0.00560155,0.00035297,- 0.00049424,-0.00131382,0.00062045,-0.00013713,0.00019858,-0.00000559,0 .00043049,-0.00036596,-0.00020919,0.00291139,-0.00532666,-0.00010406,- 0.22290652,0.65968856,-0.00056230,-0.00008582,0.00047172,0.00083076,0. 00112452,0.00003563,-0.00520852,0.00589634,0.00667604,0.05699658,-0.06 831116,-0.07702258,0.02528188,-0.01438094,-0.00628601,0.00190591,0.001 94581,-0.00098194,0.00057723,0.00078099,-0.00060621,-0.00002775,-0.000 08503,-0.00009462,-0.00025973,0.00031473,-0.00007899,0.00123739,0.0037 2979,-0.00039824,-0.17626458,0.00150856,0.24404771,0.00127191,0.002417 34,0.00400850,-0.00000579,0.00006357,-0.00004040,-0.00168183,0.0004361 3,0.00181455,-0.01000781,-0.02050672,0.01719400,-0.04062699,-0.0287604 4,0.00765193,0.00259475,0.01996373,-0.00319088,-0.00000488,0.00002449, -0.00005702,-0.00001418,0.00020546,-0.00033960,-0.00027456,-0.00020456 ,-0.00038578,-0.00003274,-0.00061989,0.00008852,-0.00172482,-0.0003319 4,0.00096134,0.05170754,0.00260885,-0.00120344,0.00107473,0.00017553,0 .00039132,-0.00024205,-0.00009487,0.00068529,0.00022628,-0.00997753,-0 .00659042,0.01053383,-0.02819610,-0.18854035,0.06115564,0.00848264,-0. 03908892,0.00763626,-0.00008506,0.00008248,0.00000533,-0.00008328,-0.0 0038473,0.00004228,-0.00011066,-0.00025439,-0.00012669,0.00019816,-0.0 0016232,-0.00012423,0.00001697,-0.00015678,-0.00008387,0.02642442,0.23 527820,0.00393589,0.00117081,0.00548694,-0.00003939,-0.00017260,0.0000 4022,0.00194507,-0.00010969,-0.00000578,0.01406549,0.01751085,-0.00731 543,0.00755063,0.06148226,-0.06451071,0.00011303,0.00013792,0.00642057 ,-0.00002701,-0.00006396,-0.00004937,-0.00025517,-0.00015976,-0.000224 53,-0.00040557,-0.00006916,-0.00066173,-0.00013131,0.00041436,-0.00018 492,0.00087460,0.00012310,-0.00104437,-0.02700425,-0.07913760,0.063186 53,-0.00612153,-0.00986956,0.01156895,0.00049972,-0.00002155,0.0004758 6,0.00010702,0.00005701,-0.00016896,0.00129237,0.00199982,0.00421653,- 0.02664470,0.01078403,0.01837072,-0.15901917,-0.01845827,0.08240412,-0 .00004281,-0.00001207,0.00003494,0.00053223,-0.00003763,-0.00027865,-0 .00015665,-0.00014336,-0.00014487,0.00002493,0.00013326,-0.00014073,-0 .00003000,-0.00008942,-0.00012117,-0.00068866,0.00038116,-0.00132457,0 .19052176,-0.02115781,-0.01233895,0.01958268,0.00003022,-0.00275781,0. 00113404,0.00003575,-0.00001620,-0.00005294,0.00225279,-0.00132487,0.0 0139471,0.02227392,-0.00076841,-0.01270568,-0.01847003,-0.03675746,0.0 1063881,-0.00002399,0.00000489,0.00001561,-0.00057725,-0.00046127,0.00 054220,-0.00044107,-0.00007080,0.00017338,0.00000945,0.00006801,-0.000 06408,0.00043744,-0.00000321,-0.00036398,0.00046167,-0.00023620,-0.000 97127,0.01520760,0.05468253,0.01483589,0.01211755,-0.00619898,0.000465 42,0.00117542,0.00055785,-0.00015795,-0.00005806,-0.00000373,0.0041527 7,0.00154282,0.00540764,0.01505648,-0.00517524,-0.00243246,0.08240220, 0.01067040,-0.09946506,0.00004037,0.00000792,-0.00001935,-0.00011851,0 .00018762,0.00011479,-0.00005368,-0.00001196,-0.00039599,-0.00010896,- 0.00014419,-0.00002536,-0.00029585,-0.00001228,-0.00005470,-0.00134694 ,-0.00091704,-0.00137327,-0.11482141,-0.01924927,0.10417866,-0.0000655 7,-0.00000373,-0.00008564,-0.00017212,0.00021978,-0.00032572,0.0014114 8,0.00180102,0.00416044,0.00371992,0.02005179,-0.00365394,-0.00165395, 0.00062980,-0.00163020,-0.00002171,-0.00000806,-0.00001655,0.00004666, 0.00020247,0.00011961,0.00002610,-0.00001284,0.00003669,0.00003540,0.0 0009322,0.00013065,-0.00002993,-0.00021107,-0.00019065,-0.04198534,-0. 03298499,0.00988692,-0.00053652,0.00032153,0.00057814,0.00011423,0.000 05412,0.00016816,0.04326701,-0.00006807,-0.00021832,0.00005495,-0.0001 3534,-0.00027524,0.00000635,0.00244335,-0.00137436,0.00108563,0.007009 32,-0.03890938,0.00786424,0.00066843,-0.00101405,-0.00122505,-0.000560 53,0.00005410,0.00033716,-0.00019324,0.00026188,0.00013195,0.00004944, -0.00006368,0.00000773,0.00007718,-0.00013693,0.00006480,0.00030538,0. 00024070,-0.00037113,-0.03070882,-0.19446305,0.06275254,0.00049035,0.0 0029795,-0.00028642,0.00021170,0.00012162,-0.00006721,0.02558464,0.239 76086,-0.00005991,0.00001825,-0.00016115,-0.00023280,-0.00025815,-0.00 033780,0.00399084,0.00147672,0.00534619,-0.00006632,-0.00080802,0.0067 8696,-0.00165010,-0.00119170,-0.00240383,0.00013085,-0.00004354,-0.000 12496,0.00022051,-0.00012293,0.00019830,0.00001795,0.00004857,0.000048 91,0.00013875,0.00005314,0.00016811,-0.00032602,0.00001664,-0.00019110 ,0.00925784,0.06428145,-0.06464253,0.00053103,-0.00016435,0.00015055,0 .00011956,0.00004454,0.00029478,-0.02165392,-0.07720520,0.05695068,0.0 0015765,-0.00014919,-0.00009376,-0.00222904,-0.00085886,-0.00077100,-0 .00994354,-0.02496076,0.01744993,0.00057168,0.00095378,0.00470357,-0.0 0026315,-0.00039500,-0.00007950,-0.00008003,-0.00009985,-0.00004335,0. 00401095,0.01453208,-0.00112309,0.00006948,0.00012003,0.00016667,-0.00 056446,0.00051379,0.00049871,-0.04184711,-0.03069698,0.00929773,-0.000 05553,0.00022674,-0.00027886,-0.00000898,-0.00001523,0.00018683,0.0000 1048,0.00001318,0.00003772,-0.00015951,-0.00009598,-0.00023678,0.05022 587,0.00042119,-0.00032015,-0.00019655,-0.00090227,0.00033805,-0.00060 932,-0.01174922,-0.01048312,0.01223561,0.00032490,-0.00001904,0.002175 27,-0.00001297,-0.00005811,-0.00013930,-0.00004069,-0.00018820,0.00002 658,0.00390954,-0.02136482,0.00595741,-0.00004293,0.00020660,0.0000794 9,0.00033567,0.00028728,-0.00016531,-0.03301291,-0.19456359,0.06411200 ,-0.00033070,0.00032643,0.00001133,0.00000060,-0.00005382,0.00009220,- 0.00004896,-0.00003141,0.00006335,-0.00016061,-0.00030005,0.00002287,0 .04095938,0.22609222,-0.00025276,0.00015160,0.00006993,-0.00075169,-0. 00063570,-0.00318059,0.01374467,0.02059744,-0.00797556,0.00486259,0.00 175903,0.00483068,-0.00019463,0.00007422,-0.00046382,-0.00006454,0.000 07325,-0.00017681,0.00186072,-0.00078532,0.00771896,0.00022005,-0.0000 2192,0.00025454,0.00055314,-0.00026970,0.00018914,0.00995269,0.0626552 1,-0.06468223,-0.00011193,-0.00029977,-0.00025126,0.00017895,0.0001042 8,0.00012937,0.00005643,0.00002228,0.00003226,-0.00023715,-0.00001217, -0.00042701,-0.02985368,-0.08348641,0.06366192,0.00006887,0.00020662,0 .00011237,0.00001309,-0.00023707,0.00012081,-0.00132225,0.00070131,-0. 00153221,-0.02466718,0.01153338,0.01766323,0.00147651,0.00231679,0.004 12666,0.00002474,-0.00011222,-0.00012087,0.00057215,0.00036552,-0.0002 7466,-0.00001835,0.00004510,0.00000360,0.00001038,0.00006720,-0.000082 02,-0.00035181,0.00019054,0.00015515,-0.16589883,-0.00925770,0.0850459 2,0.00003354,-0.00004668,-0.00006266,-0.00039924,-0.00010601,-0.000255 88,-0.00399629,-0.00507792,0.00981803,0.00010515,0.00034975,0.00003665 ,0.19434971,-0.00008464,0.00021429,0.00008148,-0.00001237,0.00008246,0 .00001201,0.00053487,-0.00117614,-0.00094214,0.02435714,-0.00188010,-0 .01382224,0.00223940,-0.00134408,0.00126378,0.00044763,0.00013239,-0.0 0038787,-0.00048286,0.00060627,0.00022233,0.00003382,-0.00004639,-0.00 000702,-0.00004114,0.00004434,-0.00000973,0.00040339,-0.00209975,0.000 29435,-0.01067422,-0.03494322,0.00524611,-0.00006395,-0.00006419,0.000 03873,-0.00009370,-0.00011052,-0.00012998,-0.01557740,-0.00398195,0.01 383161,-0.00004710,0.00013174,0.00007342,-0.00093868,0.04443466,0.0001 8590,-0.00011062,0.00023860,0.00006282,0.00016363,-0.00000347,-0.00149 331,-0.00105502,-0.00202389,0.01411016,-0.00521448,-0.00121211,0.00415 268,0.00120804,0.00554461,-0.00026364,-0.00000097,-0.00003438,-0.00007 158,-0.00031499,0.00040089,0.00000855,-0.00001589,0.00000746,-0.000052 85,-0.00008125,-0.00002648,0.00010091,0.00036542,-0.00023517,0.0854746 8,0.00426285,-0.09976943,-0.00006431,0.00001720,-0.00004426,-0.0002469 5,-0.00014110,-0.00061722,0.01271270,0.00686154,-0.00165671,0.00013830 ,-0.00017939,0.00026992,-0.11475395,-0.00576479,0.09916191||-0.0000018 9,0.00001121,-0.00000990,0.00000576,0.00000740,-0.00000040,0.00000897, 0.00003777,-0.00001033,0.00000012,-0.00002619,0.00001458,-0.00000087,- 0.00001201,0.00000406,-0.00000175,-0.00000691,0.00000670,-0.00000104,0 .00000511,0.00000397,-0.00000628,0.00000864,-0.00000113,0.00000730,-0. 00000951,0.00000285,-0.00000661,-0.00000298,-0.00001003,0.00001228,-0. 00001019,0.00001076,0.00000748,0.00000403,-0.00000363,-0.00001076,-0.0 0000490,0.00000390,-0.00000522,-0.00000626,-0.00000652,0.00000086,0.00 000625,-0.00000341,-0.00000836,-0.00000149,-0.00000146|||@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 12:50:19 2017.