Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14544. 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 31-Oct-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6min2cyclohex adiene.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.28347 0.73081 -0.00005 C 0.10115 1.42113 -0.29397 C 0.10118 -1.42113 0.29392 C 1.28348 -0.73079 0.00008 H 2.25334 1.22358 -0.00016 H 0.08473 2.50978 -0.29044 H 0.08479 -2.50978 0.29031 H 2.25335 -1.22356 0.0002 C -1.21772 -0.77153 -0.00013 H -1.96198 -1.13578 0.73966 H -1.57704 -1.13549 -0.9862 C -1.21773 0.77151 0.00015 H -1.57698 1.13546 0.98625 H -1.96205 1.13577 -0.73958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4003 estimate D2E/DX2 ! ! R2 R(1,4) 1.4616 estimate D2E/DX2 ! ! R3 R(1,5) 1.0879 estimate D2E/DX2 ! ! R4 R(2,6) 1.0888 estimate D2E/DX2 ! ! R5 R(2,12) 1.4993 estimate D2E/DX2 ! ! R6 R(3,4) 1.4003 estimate D2E/DX2 ! ! R7 R(3,7) 1.0888 estimate D2E/DX2 ! ! R8 R(3,9) 1.4993 estimate D2E/DX2 ! ! R9 R(4,8) 1.0879 estimate D2E/DX2 ! ! R10 R(9,10) 1.1108 estimate D2E/DX2 ! ! R11 R(9,11) 1.1108 estimate D2E/DX2 ! ! R12 R(9,12) 1.543 estimate D2E/DX2 ! ! R13 R(12,13) 1.1108 estimate D2E/DX2 ! ! R14 R(12,14) 1.1108 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.5387 estimate D2E/DX2 ! ! A2 A(2,1,5) 121.9663 estimate D2E/DX2 ! ! A3 A(4,1,5) 116.934 estimate D2E/DX2 ! ! A4 A(1,2,6) 120.3302 estimate D2E/DX2 ! ! A5 A(1,2,12) 119.206 estimate D2E/DX2 ! ! A6 A(6,2,12) 114.7921 estimate D2E/DX2 ! ! A7 A(4,3,7) 120.3287 estimate D2E/DX2 ! ! A8 A(4,3,9) 119.2076 estimate D2E/DX2 ! ! A9 A(7,3,9) 114.7919 estimate D2E/DX2 ! ! A10 A(1,4,3) 119.5393 estimate D2E/DX2 ! ! A11 A(1,4,8) 116.9341 estimate D2E/DX2 ! ! A12 A(3,4,8) 121.9662 estimate D2E/DX2 ! ! A13 A(3,9,10) 108.4634 estimate D2E/DX2 ! ! A14 A(3,9,11) 108.4627 estimate D2E/DX2 ! ! A15 A(3,9,12) 115.6731 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.4873 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.1347 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.1363 estimate D2E/DX2 ! ! A19 A(2,12,9) 115.6732 estimate D2E/DX2 ! ! A20 A(2,12,13) 108.4617 estimate D2E/DX2 ! ! A21 A(2,12,14) 108.4644 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.1355 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.1357 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.487 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 179.5446 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 27.4603 estimate D2E/DX2 ! ! D3 D(5,1,2,6) -15.1427 estimate D2E/DX2 ! ! D4 D(5,1,2,12) -167.2269 estimate D2E/DX2 ! ! D5 D(2,1,4,3) -27.9121 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 166.0469 estimate D2E/DX2 ! ! D7 D(5,1,4,3) 166.0491 estimate D2E/DX2 ! ! D8 D(5,1,4,8) 0.0082 estimate D2E/DX2 ! ! D9 D(1,2,12,9) -26.45 estimate D2E/DX2 ! ! D10 D(1,2,12,13) 96.501 estimate D2E/DX2 ! ! D11 D(1,2,12,14) -149.4034 estimate D2E/DX2 ! ! D12 D(6,2,12,9) 179.981 estimate D2E/DX2 ! ! D13 D(6,2,12,13) -57.0681 estimate D2E/DX2 ! ! D14 D(6,2,12,14) 57.0275 estimate D2E/DX2 ! ! D15 D(7,3,4,1) 179.5393 estimate D2E/DX2 ! ! D16 D(7,3,4,8) -15.1456 estimate D2E/DX2 ! ! D17 D(9,3,4,1) 27.4552 estimate D2E/DX2 ! ! D18 D(9,3,4,8) -167.2297 estimate D2E/DX2 ! ! D19 D(4,3,9,10) -149.3961 estimate D2E/DX2 ! ! D20 D(4,3,9,11) 96.5079 estimate D2E/DX2 ! ! D21 D(4,3,9,12) -26.4449 estimate D2E/DX2 ! ! D22 D(7,3,9,10) 57.0353 estimate D2E/DX2 ! ! D23 D(7,3,9,11) -57.0606 estimate D2E/DX2 ! ! D24 D(7,3,9,12) 179.9866 estimate D2E/DX2 ! ! D25 D(3,9,12,2) 25.15 estimate D2E/DX2 ! ! D26 D(3,9,12,13) -97.4447 estimate D2E/DX2 ! ! D27 D(3,9,12,14) 147.7485 estimate D2E/DX2 ! ! D28 D(10,9,12,2) 147.7463 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 25.1516 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -89.6552 estimate D2E/DX2 ! ! D31 D(11,9,12,2) -97.4467 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 139.9586 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 25.1518 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283468 0.730808 -0.000052 2 6 0 0.101151 1.421133 -0.293966 3 6 0 0.101180 -1.421133 0.293924 4 6 0 1.283476 -0.730794 0.000077 5 1 0 2.253335 1.223581 -0.000158 6 1 0 0.084734 2.509781 -0.290444 7 1 0 0.084792 -2.509780 0.290307 8 1 0 2.253349 -1.223558 0.000196 9 6 0 -1.217720 -0.771527 -0.000133 10 1 0 -1.961985 -1.135779 0.739663 11 1 0 -1.577040 -1.135492 -0.986199 12 6 0 -1.217728 0.771513 0.000147 13 1 0 -1.576978 1.135462 0.986250 14 1 0 -1.962051 1.135775 -0.739582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400288 0.000000 3 C 2.472868 2.902428 0.000000 4 C 1.461602 2.472882 1.400263 0.000000 5 H 1.087873 2.181111 3.422392 2.181790 0.000000 6 H 2.164725 1.088777 3.974146 3.467378 2.537993 7 H 3.467354 3.974131 1.088777 2.164686 4.327231 8 H 2.181792 3.422408 2.181088 1.087874 2.447139 9 C 2.917696 2.575562 1.499318 2.501528 4.003583 10 H 3.816319 3.444230 2.129967 3.353210 4.887007 11 H 3.555006 3.135578 2.129959 3.052715 4.605353 12 C 2.501527 1.499317 2.575562 2.917696 3.500378 13 H 3.052652 2.129948 3.135555 3.554946 3.956269 14 H 3.353251 2.129978 3.444246 3.816362 4.280646 6 7 8 9 10 6 H 0.000000 7 H 5.053044 0.000000 8 H 4.327260 2.537946 0.000000 9 C 3.542265 2.191442 3.500379 0.000000 10 H 4.305842 2.505813 4.280602 1.110814 0.000000 11 H 4.066151 2.505957 3.956338 1.110814 1.768271 12 C 2.191443 3.542264 4.003584 1.543040 2.176824 13 H 2.505990 4.066153 4.605288 2.176838 2.316801 14 H 2.505782 4.305846 4.887056 2.176836 2.710742 11 12 13 14 11 H 0.000000 12 C 2.176845 0.000000 13 H 3.007954 1.110818 0.000000 14 H 2.316832 1.110811 1.768269 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.292440 0.726785 0.078132 2 6 0 0.110032 1.444441 -0.140240 3 6 0 0.110431 -1.444407 0.140197 4 6 0 1.292634 -0.726442 -0.078109 5 1 0 2.262245 1.216865 0.130745 6 1 0 0.093476 2.526461 -0.020269 7 1 0 0.094181 -2.526422 0.020133 8 1 0 2.262570 -1.216267 -0.130710 9 6 0 -1.208556 -0.767239 -0.082673 10 1 0 -1.952764 -1.208643 0.613909 11 1 0 -1.567844 -1.023668 -1.102018 12 6 0 -1.208761 0.766915 0.082687 13 1 0 -1.568042 1.023231 1.102068 14 1 0 -1.953140 1.208130 -0.613825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9647057 4.9365942 2.5766447 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.0944537023 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.544807106188E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 1.0028 ********************************************************************** 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) Virtual (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 -- -1.06006 -0.94327 -0.93608 -0.78612 -0.75726 Alpha occ. eigenvalues -- -0.62540 -0.60118 -0.56150 -0.52415 -0.50692 Alpha occ. eigenvalues -- -0.48594 -0.46239 -0.43482 -0.41920 -0.39411 Alpha occ. eigenvalues -- -0.31320 Alpha virt. eigenvalues -- 0.00925 0.06968 0.14751 0.15597 0.17278 Alpha virt. eigenvalues -- 0.18156 0.19726 0.20138 0.21198 0.21475 Alpha virt. eigenvalues -- 0.21972 0.22940 0.23147 0.23489 0.23750 Alpha virt. eigenvalues -- 0.23925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.162450 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125823 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.125828 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162449 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862653 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869373 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869373 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862651 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.256854 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865204 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857640 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256858 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.857638 0.000000 14 H 0.000000 0.865205 Mulliken charges: 1 1 C -0.162450 2 C -0.125823 3 C -0.125828 4 C -0.162449 5 H 0.137347 6 H 0.130627 7 H 0.130627 8 H 0.137349 9 C -0.256854 10 H 0.134796 11 H 0.142360 12 C -0.256858 13 H 0.142362 14 H 0.134795 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025103 2 C 0.004804 3 C 0.004799 4 C -0.025100 9 C 0.020302 12 C 0.020298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7883 Y= -0.0001 Z= 0.0000 Tot= 0.7883 N-N= 1.320944537023D+02 E-N=-2.248806313026D+02 KE=-1.957607025163D+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 -0.045248309 0.020034510 -0.043987810 2 6 0.049160191 -0.026964849 0.051882354 3 6 0.049143537 0.026956359 -0.051876990 4 6 -0.045233104 -0.020023229 0.043980562 5 1 -0.003411086 0.000657919 0.001348997 6 1 0.001192641 -0.002474371 -0.009482472 7 1 0.001190239 0.002471395 0.009484544 8 1 -0.003410019 -0.000657112 -0.001349608 9 6 -0.001833963 0.001604739 0.013582767 10 1 -0.001631420 0.001245618 -0.000685274 11 1 0.001772827 -0.000793555 -0.000540059 12 6 -0.001833204 -0.001604508 -0.013580003 13 1 0.001772615 0.000793534 0.000538783 14 1 -0.001630945 -0.001246449 0.000684208 ------------------------------------------------------------------- Cartesian Forces: Max 0.051882354 RMS 0.022389686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060029786 RMS 0.010790004 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00485 0.01193 0.01470 0.01723 0.01733 Eigenvalues --- 0.01917 0.01930 0.03440 0.03607 0.05363 Eigenvalues --- 0.05679 0.09755 0.09920 0.09931 0.12204 Eigenvalues --- 0.14274 0.14375 0.15457 0.15679 0.19724 Eigenvalues --- 0.19984 0.22095 0.27775 0.31443 0.32041 Eigenvalues --- 0.32514 0.32514 0.32514 0.32514 0.34954 Eigenvalues --- 0.34954 0.35059 0.35060 0.35905 0.43872 Eigenvalues --- 0.44749 RFO step: Lambda=-2.88159205D-02 EMin= 4.84902191D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03761769 RMS(Int)= 0.00302845 Iteration 2 RMS(Cart)= 0.00314114 RMS(Int)= 0.00184713 Iteration 3 RMS(Cart)= 0.00000448 RMS(Int)= 0.00184712 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00184712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64616 -0.06003 0.00000 -0.12542 -0.12589 2.52027 R2 2.76203 -0.00543 0.00000 -0.01640 -0.01720 2.74483 R3 2.05578 -0.00274 0.00000 -0.00723 -0.00723 2.04855 R4 2.05749 -0.00252 0.00000 -0.00667 -0.00667 2.05082 R5 2.83330 -0.00260 0.00000 -0.00547 -0.00505 2.82825 R6 2.64611 -0.06001 0.00000 -0.12536 -0.12583 2.52029 R7 2.05749 -0.00252 0.00000 -0.00666 -0.00666 2.05083 R8 2.83330 -0.00260 0.00000 -0.00548 -0.00506 2.82824 R9 2.05578 -0.00274 0.00000 -0.00723 -0.00723 2.04856 R10 2.09913 0.00023 0.00000 0.00064 0.00064 2.09978 R11 2.09913 0.00017 0.00000 0.00047 0.00047 2.09960 R12 2.91592 -0.00537 0.00000 -0.01381 -0.01306 2.90286 R13 2.09914 0.00017 0.00000 0.00047 0.00047 2.09961 R14 2.09913 0.00023 0.00000 0.00065 0.00065 2.09977 A1 2.08634 0.00579 0.00000 0.02966 0.02413 2.11047 A2 2.12871 -0.00366 0.00000 -0.00763 -0.00918 2.11954 A3 2.04088 -0.00057 0.00000 0.00776 0.00650 2.04738 A4 2.10016 -0.00248 0.00000 0.00806 0.00352 2.10368 A5 2.08054 0.00473 0.00000 0.04236 0.03716 2.11770 A6 2.00350 0.00122 0.00000 0.02265 0.01841 2.02191 A7 2.10013 -0.00247 0.00000 0.00808 0.00355 2.10368 A8 2.08057 0.00472 0.00000 0.04234 0.03714 2.11771 A9 2.00350 0.00122 0.00000 0.02265 0.01841 2.02191 A10 2.08635 0.00579 0.00000 0.02965 0.02412 2.11048 A11 2.04089 -0.00057 0.00000 0.00775 0.00649 2.04737 A12 2.12871 -0.00366 0.00000 -0.00763 -0.00917 2.11954 A13 1.89304 0.00580 0.00000 0.02809 0.02746 1.92050 A14 1.89303 -0.00071 0.00000 -0.01845 -0.01752 1.87551 A15 2.01888 -0.00766 0.00000 -0.01517 -0.01574 2.00314 A16 1.84110 -0.00079 0.00000 0.00285 0.00289 1.84399 A17 1.90476 0.00031 0.00000 -0.00011 0.00059 1.90535 A18 1.90479 0.00361 0.00000 0.00437 0.00370 1.90848 A19 2.01888 -0.00766 0.00000 -0.01517 -0.01573 2.00315 A20 1.89301 -0.00071 0.00000 -0.01845 -0.01752 1.87549 A21 1.89306 0.00580 0.00000 0.02809 0.02745 1.92051 A22 1.90477 0.00361 0.00000 0.00437 0.00370 1.90847 A23 1.90478 0.00031 0.00000 -0.00012 0.00058 1.90536 A24 1.84110 -0.00079 0.00000 0.00286 0.00289 1.84399 D1 3.13364 -0.00058 0.00000 0.00091 0.00132 3.13496 D2 0.47927 -0.00893 0.00000 -0.17353 -0.17378 0.30550 D3 -0.26429 0.00658 0.00000 0.13974 0.13904 -0.12525 D4 -2.91866 -0.00177 0.00000 -0.03470 -0.03605 -2.95471 D5 -0.48716 0.01025 0.00000 0.22462 0.22391 -0.26325 D6 2.89807 0.00396 0.00000 0.09510 0.09411 2.99217 D7 2.89810 0.00396 0.00000 0.09510 0.09411 2.99221 D8 0.00014 -0.00234 0.00000 -0.03442 -0.03569 -0.03555 D9 -0.46164 0.00303 0.00000 0.08337 0.08493 -0.37671 D10 1.68426 0.00179 0.00000 0.06381 0.06562 1.74988 D11 -2.60758 0.00349 0.00000 0.07212 0.07384 -2.53374 D12 3.14126 -0.00380 0.00000 -0.07743 -0.07806 3.06320 D13 -0.99603 -0.00504 0.00000 -0.09700 -0.09738 -1.09340 D14 0.99532 -0.00334 0.00000 -0.08869 -0.08915 0.90616 D15 3.13355 -0.00058 0.00000 0.00091 0.00132 3.13487 D16 -0.26434 0.00658 0.00000 0.13974 0.13905 -0.12529 D17 0.47918 -0.00893 0.00000 -0.17353 -0.17377 0.30541 D18 -2.91871 -0.00177 0.00000 -0.03470 -0.03605 -2.95475 D19 -2.60745 0.00349 0.00000 0.07210 0.07382 -2.53363 D20 1.68438 0.00179 0.00000 0.06379 0.06560 1.74998 D21 -0.46155 0.00303 0.00000 0.08336 0.08492 -0.37663 D22 0.99545 -0.00334 0.00000 -0.08871 -0.08918 0.90628 D23 -0.99590 -0.00504 0.00000 -0.09702 -0.09740 -1.09329 D24 3.14136 -0.00380 0.00000 -0.07745 -0.07807 3.06328 D25 0.43895 -0.00497 0.00000 -0.05272 -0.05099 0.38796 D26 -1.70073 -0.00138 0.00000 -0.02087 -0.01987 -1.72060 D27 2.57870 -0.00257 0.00000 -0.02658 -0.02565 2.55305 D28 2.57866 -0.00257 0.00000 -0.02657 -0.02564 2.55302 D29 0.43898 0.00102 0.00000 0.00527 0.00548 0.44446 D30 -1.56478 -0.00017 0.00000 -0.00043 -0.00030 -1.56508 D31 -1.70077 -0.00138 0.00000 -0.02087 -0.01986 -1.72063 D32 2.44274 0.00221 0.00000 0.01098 0.01126 2.45400 D33 0.43898 0.00102 0.00000 0.00527 0.00548 0.44446 Item Value Threshold Converged? Maximum Force 0.060030 0.000450 NO RMS Force 0.010790 0.000300 NO Maximum Displacement 0.114352 0.001800 NO RMS Displacement 0.039645 0.001200 NO Predicted change in Energy=-1.882767D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252208 0.724795 -0.046152 2 6 0 0.117978 1.399171 -0.239592 3 6 0 0.117992 -1.399178 0.239561 4 6 0 1.252218 -0.724769 0.046167 5 1 0 2.215300 1.222188 -0.060670 6 1 0 0.124448 2.482635 -0.301468 7 1 0 0.124482 -2.482649 0.301356 8 1 0 2.215324 -1.222141 0.060690 9 6 0 -1.215459 -0.767975 -0.012292 10 1 0 -1.959695 -1.144626 0.721815 11 1 0 -1.568836 -1.120224 -1.005017 12 6 0 -1.215459 0.767956 0.012310 13 1 0 -1.568777 1.120191 1.005065 14 1 0 -1.959741 1.144615 -0.721742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333671 0.000000 3 C 2.424735 2.839074 0.000000 4 C 1.452501 2.424723 1.333678 0.000000 5 H 1.084047 2.112368 3.370519 2.174761 0.000000 6 H 2.104050 1.085249 3.919340 3.417625 2.453237 7 H 3.417634 3.919336 1.085251 2.104056 4.269473 8 H 2.174758 3.370506 2.112377 1.084049 2.447340 9 C 2.884249 2.554651 1.496642 2.468748 3.966510 10 H 3.794842 3.422270 2.148057 3.308953 4.862579 11 H 3.504541 3.127071 2.114753 3.036400 4.549547 12 C 2.468736 1.496643 2.554643 2.884234 3.461468 13 H 3.036338 2.114744 3.127044 3.504480 3.932612 14 H 3.308970 2.148065 3.422274 3.794860 4.227766 6 7 8 9 10 6 H 0.000000 7 H 5.001744 0.000000 8 H 4.269460 2.453246 0.000000 9 C 3.527810 2.198618 3.461483 0.000000 10 H 4.306714 2.512148 4.227751 1.111155 0.000000 11 H 4.042621 2.535772 3.932682 1.111062 1.770682 12 C 2.198621 3.527806 3.966497 1.536128 2.171463 13 H 2.535803 4.042621 4.549482 2.173711 2.315694 14 H 2.512125 4.306711 4.862602 2.171469 2.706378 11 12 13 14 11 H 0.000000 12 C 2.173718 0.000000 13 H 3.009964 1.111065 0.000000 14 H 2.315718 1.111153 1.770681 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.264180 0.725563 0.025769 2 6 0 0.130083 1.415984 -0.100016 3 6 0 0.129552 -1.416037 0.099983 4 6 0 1.263911 -0.726024 -0.025750 5 1 0 2.227368 1.221767 0.060524 6 1 0 0.136762 2.500254 -0.054418 7 1 0 0.135834 -2.500308 0.054303 8 1 0 2.226921 -1.222579 -0.060496 9 6 0 -1.203773 -0.762761 -0.088199 10 1 0 -1.948096 -1.210036 0.605050 11 1 0 -1.557198 -1.015018 -1.110900 12 6 0 -1.203480 0.763203 0.088210 13 1 0 -1.556751 1.015579 1.110938 14 1 0 -1.947675 1.210769 -0.604985 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1017562 5.0688314 2.6402981 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.1342964614 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6min2cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000303 0.000001 0.000160 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.379138313433E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0019 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 0.011972444 -0.000448218 -0.016914730 2 6 -0.007496154 0.008902160 0.021451649 3 6 -0.007487743 -0.008898261 -0.021453879 4 6 0.011966107 0.000442798 0.016915855 5 1 0.003487939 0.000408527 -0.000171674 6 1 -0.002596254 0.002245973 -0.006259147 7 1 -0.002595714 -0.002244801 0.006260273 8 1 0.003486348 -0.000408672 0.000171599 9 6 -0.005573526 -0.002025301 0.007510022 10 1 0.000292211 0.000261404 -0.000722492 11 1 -0.000086426 -0.000565500 -0.000806800 12 6 -0.005574957 0.002025961 -0.007508222 13 1 -0.000086616 0.000565718 0.000806089 14 1 0.000292343 -0.000261789 0.000721457 ------------------------------------------------------------------- Cartesian Forces: Max 0.021453879 RMS 0.007501396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016093563 RMS 0.003721582 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.66D-02 DEPred=-1.88D-02 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 5.45D-01 DXNew= 5.0454D-01 1.6338D+00 Trust test= 8.80D-01 RLast= 5.45D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00480 0.01161 0.01302 0.01484 0.01652 Eigenvalues --- 0.01723 0.01859 0.03479 0.03613 0.05398 Eigenvalues --- 0.05727 0.09678 0.09777 0.09876 0.12302 Eigenvalues --- 0.15286 0.15378 0.15915 0.15932 0.20453 Eigenvalues --- 0.20828 0.22031 0.27736 0.31373 0.31942 Eigenvalues --- 0.32507 0.32514 0.32514 0.32514 0.34954 Eigenvalues --- 0.34967 0.35060 0.35073 0.36240 0.43806 Eigenvalues --- 0.59821 RFO step: Lambda=-9.90306674D-03 EMin= 4.79580804D-03 Quartic linear search produced a step of 0.09461. Iteration 1 RMS(Cart)= 0.03857548 RMS(Int)= 0.00509765 Iteration 2 RMS(Cart)= 0.00448489 RMS(Int)= 0.00233107 Iteration 3 RMS(Cart)= 0.00002860 RMS(Int)= 0.00233095 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00233095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52027 0.01609 -0.01191 0.03892 0.02639 2.54666 R2 2.74483 0.00894 -0.00163 0.02679 0.02397 2.76880 R3 2.04855 0.00329 -0.00068 0.00930 0.00862 2.05717 R4 2.05082 0.00258 -0.00063 0.00736 0.00673 2.05755 R5 2.82825 0.00491 -0.00048 0.01343 0.01358 2.84182 R6 2.52029 0.01608 -0.01190 0.03889 0.02637 2.54665 R7 2.05083 0.00258 -0.00063 0.00735 0.00672 2.05755 R8 2.82824 0.00492 -0.00048 0.01343 0.01358 2.84182 R9 2.04856 0.00329 -0.00068 0.00930 0.00862 2.05717 R10 2.09978 -0.00076 0.00006 -0.00229 -0.00223 2.09755 R11 2.09960 0.00093 0.00004 0.00275 0.00280 2.10240 R12 2.90286 0.00497 -0.00124 0.01392 0.01368 2.91654 R13 2.09961 0.00093 0.00004 0.00275 0.00280 2.10240 R14 2.09977 -0.00076 0.00006 -0.00229 -0.00223 2.09755 A1 2.11047 -0.00219 0.00228 0.00475 0.00111 2.11158 A2 2.11954 0.00267 -0.00087 0.01198 0.01014 2.12968 A3 2.04738 -0.00013 0.00061 -0.00516 -0.00551 2.04187 A4 2.10368 0.00190 0.00033 0.02778 0.02226 2.12594 A5 2.11770 0.00196 0.00352 0.02439 0.02015 2.13784 A6 2.02191 -0.00253 0.00174 -0.00230 -0.00673 2.01518 A7 2.10368 0.00190 0.00034 0.02777 0.02226 2.12593 A8 2.11771 0.00196 0.00351 0.02439 0.02014 2.13785 A9 2.02191 -0.00253 0.00174 -0.00230 -0.00673 2.01518 A10 2.11048 -0.00219 0.00228 0.00474 0.00111 2.11159 A11 2.04737 -0.00013 0.00061 -0.00516 -0.00551 2.04186 A12 2.11954 0.00267 -0.00087 0.01197 0.01014 2.12968 A13 1.92050 0.00021 0.00260 0.00454 0.00616 1.92666 A14 1.87551 -0.00109 -0.00166 -0.00784 -0.00845 1.86706 A15 2.00314 0.00123 -0.00149 0.00485 0.00324 2.00637 A16 1.84399 0.00008 0.00027 -0.00184 -0.00157 1.84242 A17 1.90535 -0.00059 0.00006 -0.00071 0.00006 1.90541 A18 1.90848 0.00008 0.00035 0.00034 -0.00002 1.90846 A19 2.00315 0.00123 -0.00149 0.00484 0.00323 2.00638 A20 1.87549 -0.00109 -0.00166 -0.00783 -0.00844 1.86705 A21 1.92051 0.00021 0.00260 0.00454 0.00616 1.92667 A22 1.90847 0.00008 0.00035 0.00034 -0.00002 1.90845 A23 1.90536 -0.00059 0.00006 -0.00071 0.00006 1.90542 A24 1.84399 0.00008 0.00027 -0.00184 -0.00157 1.84242 D1 3.13496 -0.00017 0.00012 0.01136 0.01304 -3.13519 D2 0.30550 -0.00477 -0.01644 -0.17818 -0.19597 0.10953 D3 -0.12525 0.00332 0.01316 0.12883 0.14344 0.01819 D4 -2.95471 -0.00128 -0.00341 -0.06071 -0.06557 -3.02028 D5 -0.26325 0.00669 0.02118 0.23379 0.25338 -0.00987 D6 2.99217 0.00315 0.00890 0.11994 0.12832 3.12049 D7 2.99221 0.00315 0.00890 0.11992 0.12830 3.12051 D8 -0.03555 -0.00039 -0.00338 0.00607 0.00324 -0.03231 D9 -0.37671 0.00241 0.00804 0.08252 0.09139 -0.28532 D10 1.74988 0.00251 0.00621 0.08035 0.08725 1.83713 D11 -2.53374 0.00211 0.00699 0.07624 0.08392 -2.44982 D12 3.06320 -0.00269 -0.00739 -0.10348 -0.10988 2.95332 D13 -1.09340 -0.00259 -0.00921 -0.10565 -0.11402 -1.20742 D14 0.90616 -0.00299 -0.00844 -0.10976 -0.11735 0.78882 D15 3.13487 -0.00017 0.00013 0.01138 0.01306 -3.13525 D16 -0.12529 0.00332 0.01316 0.12883 0.14344 0.01814 D17 0.30541 -0.00477 -0.01644 -0.17815 -0.19593 0.10948 D18 -2.95475 -0.00128 -0.00341 -0.06070 -0.06555 -3.02031 D19 -2.53363 0.00211 0.00698 0.07620 0.08388 -2.44975 D20 1.74998 0.00251 0.00621 0.08032 0.08721 1.83719 D21 -0.37663 0.00241 0.00803 0.08249 0.09135 -0.28527 D22 0.90628 -0.00299 -0.00844 -0.10979 -0.11738 0.78890 D23 -1.09329 -0.00259 -0.00922 -0.10567 -0.11404 -1.20734 D24 3.06328 -0.00270 -0.00739 -0.10350 -0.10990 2.95338 D25 0.38796 -0.00112 -0.00482 -0.03246 -0.03543 0.35253 D26 -1.72060 -0.00060 -0.00188 -0.02588 -0.02667 -1.74727 D27 2.55305 -0.00041 -0.00243 -0.02348 -0.02483 2.52822 D28 2.55302 -0.00041 -0.00243 -0.02347 -0.02482 2.52820 D29 0.44446 0.00011 0.00052 -0.01688 -0.01607 0.42839 D30 -1.56508 0.00030 -0.00003 -0.01449 -0.01422 -1.57930 D31 -1.72063 -0.00060 -0.00188 -0.02587 -0.02667 -1.74730 D32 2.45400 -0.00009 0.00107 -0.01928 -0.01792 2.43608 D33 0.44446 0.00011 0.00052 -0.01689 -0.01607 0.42839 Item Value Threshold Converged? Maximum Force 0.016094 0.000450 NO RMS Force 0.003722 0.000300 NO Maximum Displacement 0.145087 0.001800 NO RMS Displacement 0.040568 0.001200 NO Predicted change in Energy=-7.158512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273705 0.726883 -0.091375 2 6 0 0.118381 1.414522 -0.183577 3 6 0 0.118402 -1.414519 0.183558 4 6 0 1.273712 -0.726863 0.091377 5 1 0 2.243616 1.219037 -0.137447 6 1 0 0.102763 2.493950 -0.325325 7 1 0 0.102806 -2.493957 0.325246 8 1 0 2.243629 -1.219006 0.137449 9 6 0 -1.223887 -0.771094 -0.030352 10 1 0 -1.962049 -1.164629 0.699234 11 1 0 -1.586571 -1.100621 -1.029163 12 6 0 -1.223894 0.771079 0.030372 13 1 0 -1.586534 1.100592 1.029205 14 1 0 -1.962094 1.164615 -0.699172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347636 0.000000 3 C 2.448656 2.852764 0.000000 4 C 1.465187 2.448656 1.347631 0.000000 5 H 1.088608 2.134705 3.399294 2.186230 0.000000 6 H 2.132690 1.088807 3.941490 3.452303 2.498790 7 H 3.452301 3.941491 1.088808 2.132683 4.310856 8 H 2.186229 3.399295 2.134700 1.088608 2.453492 9 C 2.913009 2.569451 1.503827 2.500955 3.999459 10 H 3.830533 3.429222 2.157926 3.321337 4.906070 11 H 3.521419 3.154017 2.115693 3.094596 4.565775 12 C 2.500955 1.503827 2.569448 2.913003 3.500351 13 H 3.094564 2.115686 3.153999 3.521380 4.005641 14 H 3.321359 2.157932 3.429229 3.830548 4.243406 6 7 8 9 10 6 H 0.000000 7 H 5.030155 0.000000 8 H 4.310860 2.498778 0.000000 9 C 3.536598 2.203366 3.500351 0.000000 10 H 4.324162 2.484071 4.243382 1.109977 0.000000 11 H 4.033631 2.574840 4.005675 1.112542 1.769869 12 C 2.203367 3.536600 3.999453 1.543368 2.176974 13 H 2.574864 4.033634 4.565733 2.181142 2.319724 14 H 2.484055 4.324164 4.906088 2.176979 2.716784 11 12 13 14 11 H 0.000000 12 C 2.181148 0.000000 13 H 3.013672 1.112545 0.000000 14 H 2.319743 1.109975 1.769869 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.282495 0.732131 -0.025356 2 6 0 0.127189 1.425317 -0.055088 3 6 0 0.127136 -1.425320 0.055068 4 6 0 1.282464 -0.732178 0.025367 5 1 0 2.252419 1.226410 -0.026792 6 1 0 0.111599 2.513136 -0.098778 7 1 0 0.111512 -2.513141 0.098698 8 1 0 2.252369 -1.226496 0.026812 9 6 0 -1.215136 -0.765171 -0.099868 10 1 0 -1.953312 -1.222965 0.591196 11 1 0 -1.577821 -1.003145 -1.124357 12 6 0 -1.215104 0.765216 0.099875 13 1 0 -1.577741 1.003192 1.124383 14 1 0 -1.953290 1.223046 -0.591153 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0496650 4.9648431 2.5960567 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.5391538232 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6min2cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000815 0.000001 -0.000083 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.321883563894E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0016 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 -0.006055556 0.001060476 -0.001597931 2 6 0.004377013 -0.004549901 0.005386825 3 6 0.004372560 0.004546647 -0.005387843 4 6 -0.006050592 -0.001057474 0.001597583 5 1 -0.000711883 -0.000725863 -0.001987634 6 1 -0.000517905 -0.001087578 -0.001036954 7 1 -0.000518369 0.001087575 0.001038380 8 1 -0.000711484 0.000725840 0.001987320 9 6 0.001829683 0.000068563 0.001193768 10 1 0.001387378 0.000227014 -0.000337886 11 1 -0.000309059 0.000339165 -0.000071027 12 6 0.001829990 -0.000068212 -0.001192250 13 1 -0.000309301 -0.000338922 0.000070447 14 1 0.001387524 -0.000227329 0.000337202 ------------------------------------------------------------------- Cartesian Forces: Max 0.006055556 RMS 0.002427587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007824972 RMS 0.001654275 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.73D-03 DEPred=-7.16D-03 R= 8.00D-01 TightC=F SS= 1.41D+00 RLast= 5.98D-01 DXNew= 8.4853D-01 1.7946D+00 Trust test= 8.00D-01 RLast= 5.98D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00476 0.01135 0.01271 0.01358 0.01565 Eigenvalues --- 0.01843 0.02150 0.03451 0.03660 0.05394 Eigenvalues --- 0.05716 0.09727 0.09808 0.09984 0.12416 Eigenvalues --- 0.15848 0.15921 0.15999 0.16014 0.21224 Eigenvalues --- 0.21469 0.22002 0.27794 0.31341 0.32159 Eigenvalues --- 0.32496 0.32514 0.32514 0.32535 0.34954 Eigenvalues --- 0.34971 0.35057 0.35060 0.36403 0.43769 Eigenvalues --- 0.66558 RFO step: Lambda=-1.44907403D-03 EMin= 4.76308160D-03 Quartic linear search produced a step of 0.16729. Iteration 1 RMS(Cart)= 0.03163506 RMS(Int)= 0.00104060 Iteration 2 RMS(Cart)= 0.00093161 RMS(Int)= 0.00070257 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00070257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54666 -0.00782 0.00441 -0.01798 -0.01379 2.53287 R2 2.76880 -0.00313 0.00401 -0.00932 -0.00580 2.76301 R3 2.05717 -0.00088 0.00144 -0.00245 -0.00101 2.05616 R4 2.05755 -0.00094 0.00113 -0.00273 -0.00160 2.05595 R5 2.84182 -0.00370 0.00227 -0.01200 -0.00948 2.83234 R6 2.54665 -0.00782 0.00441 -0.01796 -0.01378 2.53287 R7 2.05755 -0.00094 0.00112 -0.00273 -0.00160 2.05595 R8 2.84182 -0.00370 0.00227 -0.01200 -0.00948 2.83234 R9 2.05717 -0.00088 0.00144 -0.00245 -0.00101 2.05617 R10 2.09755 -0.00123 -0.00037 -0.00441 -0.00479 2.09277 R11 2.10240 0.00006 0.00047 0.00033 0.00080 2.10320 R12 2.91654 -0.00264 0.00229 -0.00916 -0.00648 2.91006 R13 2.10240 0.00006 0.00047 0.00033 0.00080 2.10320 R14 2.09755 -0.00123 -0.00037 -0.00441 -0.00479 2.09276 A1 2.11158 0.00031 0.00019 -0.00086 -0.00225 2.10933 A2 2.12968 -0.00007 0.00170 0.00180 0.00370 2.13338 A3 2.04187 -0.00025 -0.00092 -0.00068 -0.00141 2.04046 A4 2.12594 0.00023 0.00372 0.00462 0.00654 2.13248 A5 2.13784 0.00048 0.00337 0.00366 0.00458 2.14242 A6 2.01518 -0.00063 -0.00113 -0.00405 -0.00700 2.00818 A7 2.12593 0.00023 0.00372 0.00463 0.00655 2.13248 A8 2.13785 0.00047 0.00337 0.00365 0.00457 2.14242 A9 2.01518 -0.00063 -0.00113 -0.00405 -0.00700 2.00818 A10 2.11159 0.00031 0.00019 -0.00086 -0.00225 2.10933 A11 2.04186 -0.00025 -0.00092 -0.00068 -0.00140 2.04046 A12 2.12968 -0.00006 0.00170 0.00181 0.00370 2.13338 A13 1.92666 -0.00006 0.00103 -0.00980 -0.00914 1.91752 A14 1.86706 0.00048 -0.00141 0.00986 0.00872 1.87578 A15 2.00637 -0.00081 0.00054 -0.00376 -0.00313 2.00325 A16 1.84242 0.00005 -0.00026 0.00347 0.00324 1.84566 A17 1.90541 0.00027 0.00001 -0.00195 -0.00181 1.90360 A18 1.90846 0.00014 0.00000 0.00320 0.00292 1.91139 A19 2.00638 -0.00081 0.00054 -0.00376 -0.00313 2.00325 A20 1.86705 0.00048 -0.00141 0.00987 0.00872 1.87577 A21 1.92667 -0.00006 0.00103 -0.00980 -0.00914 1.91753 A22 1.90845 0.00014 0.00000 0.00320 0.00293 1.91138 A23 1.90542 0.00027 0.00001 -0.00196 -0.00182 1.90360 A24 1.84242 0.00005 -0.00026 0.00347 0.00325 1.84567 D1 -3.13519 -0.00007 0.00218 0.01317 0.01596 -3.11923 D2 0.10953 -0.00102 -0.03278 -0.03810 -0.07117 0.03836 D3 0.01819 0.00007 0.02399 -0.01420 0.01032 0.02851 D4 -3.02028 -0.00088 -0.01097 -0.06548 -0.07680 -3.09708 D5 -0.00987 0.00165 0.04239 0.05787 0.09998 0.09011 D6 3.12049 0.00152 0.02147 0.08394 0.10537 -3.05733 D7 3.12051 0.00152 0.02146 0.08393 0.10536 -3.05732 D8 -0.03231 0.00139 0.00054 0.11000 0.11075 0.07843 D9 -0.28532 0.00008 0.01529 0.00214 0.01762 -0.26770 D10 1.83713 0.00009 0.01460 0.01105 0.02577 1.86289 D11 -2.44982 0.00039 0.01404 0.01560 0.02970 -2.42012 D12 2.95332 -0.00085 -0.01838 -0.04656 -0.06448 2.88884 D13 -1.20742 -0.00084 -0.01907 -0.03765 -0.05633 -1.26375 D14 0.78882 -0.00055 -0.01963 -0.03310 -0.05240 0.73642 D15 -3.13525 -0.00007 0.00218 0.01321 0.01600 -3.11926 D16 0.01814 0.00007 0.02400 -0.01417 0.01035 0.02850 D17 0.10948 -0.00102 -0.03278 -0.03809 -0.07115 0.03833 D18 -3.02031 -0.00088 -0.01097 -0.06547 -0.07679 -3.09710 D19 -2.44975 0.00039 0.01403 0.01558 0.02967 -2.42008 D20 1.83719 0.00009 0.01459 0.01103 0.02574 1.86293 D21 -0.28527 0.00008 0.01528 0.00213 0.01760 -0.26767 D22 0.78890 -0.00055 -0.01964 -0.03314 -0.05245 0.73646 D23 -1.20734 -0.00084 -0.01908 -0.03769 -0.05638 -1.26372 D24 2.95338 -0.00085 -0.01839 -0.04659 -0.06452 2.88886 D25 0.35253 0.00019 -0.00593 0.01506 0.00965 0.36219 D26 -1.74727 0.00001 -0.00446 0.00245 -0.00171 -1.74899 D27 2.52822 -0.00028 -0.00415 -0.00236 -0.00619 2.52203 D28 2.52820 -0.00028 -0.00415 -0.00235 -0.00618 2.52202 D29 0.42839 -0.00046 -0.00269 -0.01496 -0.01755 0.41084 D30 -1.57930 -0.00074 -0.00238 -0.01978 -0.02203 -1.60133 D31 -1.74730 0.00001 -0.00446 0.00246 -0.00170 -1.74900 D32 2.43608 -0.00017 -0.00300 -0.01014 -0.01307 2.42301 D33 0.42839 -0.00046 -0.00269 -0.01496 -0.01755 0.41084 Item Value Threshold Converged? Maximum Force 0.007825 0.000450 NO RMS Force 0.001654 0.000300 NO Maximum Displacement 0.149296 0.001800 NO RMS Displacement 0.031791 0.001200 NO Predicted change in Energy=-8.219377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.269034 0.723221 -0.106846 2 6 0 0.119571 1.410837 -0.156046 3 6 0 0.119591 -1.410836 0.156033 4 6 0 1.269045 -0.723201 0.106837 5 1 0 2.238544 1.204828 -0.216451 6 1 0 0.093361 2.483792 -0.334195 7 1 0 0.093398 -2.483796 0.334160 8 1 0 2.238563 -1.204795 0.216433 9 6 0 -1.218991 -0.768430 -0.048761 10 1 0 -1.947706 -1.177094 0.678150 11 1 0 -1.587856 -1.077259 -1.052382 12 6 0 -1.218997 0.768415 0.048782 13 1 0 -1.587833 1.077234 1.052418 14 1 0 -1.947741 1.177074 -0.678102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340336 0.000000 3 C 2.438139 2.838878 0.000000 4 C 1.462120 2.438137 1.340338 0.000000 5 H 1.088075 2.129820 3.386798 2.182141 0.000000 6 H 2.129203 1.087960 3.925447 3.444059 2.500285 7 H 3.444062 3.925449 1.087961 2.129205 4.302414 8 H 2.182141 3.386797 2.129822 1.088076 2.448197 9 C 2.901493 2.559778 1.498809 2.493306 3.984522 10 H 3.817700 3.415685 2.144985 3.298470 4.898832 11 H 3.506792 3.147911 2.118235 3.103390 4.532994 12 C 2.493304 1.498808 2.559777 2.901490 3.495053 13 H 3.103370 2.118231 3.147903 3.506771 4.033295 14 H 3.298478 2.144987 3.415688 3.817707 4.211754 6 7 8 9 10 6 H 0.000000 7 H 5.012347 0.000000 8 H 4.302413 2.500286 0.000000 9 C 3.518620 2.193507 3.495056 0.000000 10 H 4.311947 2.447837 4.211745 1.107444 0.000000 11 H 4.002920 2.593735 4.033316 1.112965 1.770368 12 C 2.193507 3.518621 3.984518 1.539937 2.170743 13 H 2.593745 4.002920 4.532971 2.180623 2.313349 14 H 2.447831 4.311948 4.898840 2.170745 2.716897 11 12 13 14 11 H 0.000000 12 C 2.180626 0.000000 13 H 3.011981 1.112967 0.000000 14 H 2.313357 1.107443 1.770368 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.277507 0.729658 -0.044745 2 6 0 0.128067 1.419001 -0.035106 3 6 0 0.127994 -1.419008 0.035094 4 6 0 1.277470 -0.729721 0.044752 5 1 0 2.247033 1.218828 -0.112855 6 1 0 0.101892 2.503245 -0.121063 7 1 0 0.101765 -2.503253 0.121028 8 1 0 2.246971 -1.218941 0.112866 9 6 0 -1.210566 -0.761429 -0.114152 10 1 0 -1.939301 -1.230598 0.575238 11 1 0 -1.579432 -0.983492 -1.140465 12 6 0 -1.210525 0.761490 0.114156 13 1 0 -1.579358 0.983567 1.140479 14 1 0 -1.939249 1.230700 -0.575215 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0852096 4.9936555 2.6169449 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8016762046 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6min2cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000819 0.000000 0.000003 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.313638330051E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0016 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 0.001857759 0.000071003 -0.000122414 2 6 -0.000702132 0.001277007 -0.001632139 3 6 -0.000700573 -0.001276182 0.001632303 4 6 0.001856429 -0.000072244 0.000122211 5 1 -0.000148699 -0.000134463 -0.000686513 6 1 0.000255546 0.000283018 0.000715828 7 1 0.000255670 -0.000282639 -0.000715608 8 1 -0.000148965 0.000134457 0.000686396 9 6 -0.000646285 -0.000389673 -0.001284335 10 1 -0.000359560 -0.000478136 0.000300165 11 1 -0.000256473 0.000363773 0.000142109 12 6 -0.000646495 0.000389704 0.001285067 13 1 -0.000256537 -0.000363696 -0.000142557 14 1 -0.000359687 0.000478071 -0.000300514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857759 RMS 0.000765639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001907566 RMS 0.000516806 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -8.25D-04 DEPred=-8.22D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 1.4270D+00 9.1868D-01 Trust test= 1.00D+00 RLast= 3.06D-01 DXMaxT set to 9.19D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00472 0.01129 0.01137 0.01349 0.01564 Eigenvalues --- 0.01844 0.02208 0.03477 0.03683 0.05393 Eigenvalues --- 0.05728 0.09741 0.09778 0.09890 0.12395 Eigenvalues --- 0.15990 0.15998 0.16000 0.16032 0.21373 Eigenvalues --- 0.21557 0.22000 0.27917 0.31302 0.32289 Eigenvalues --- 0.32510 0.32514 0.32514 0.33127 0.34954 Eigenvalues --- 0.34971 0.35060 0.35066 0.36567 0.43735 Eigenvalues --- 0.72416 RFO step: Lambda=-1.98638221D-04 EMin= 4.72062807D-03 Quartic linear search produced a step of 0.01325. Iteration 1 RMS(Cart)= 0.01822703 RMS(Int)= 0.00017354 Iteration 2 RMS(Cart)= 0.00023710 RMS(Int)= 0.00005987 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53287 0.00191 -0.00018 0.00131 0.00112 2.53399 R2 2.76301 0.00092 -0.00008 0.00173 0.00163 2.76464 R3 2.05616 -0.00012 -0.00001 -0.00067 -0.00068 2.05549 R4 2.05595 0.00016 -0.00002 0.00010 0.00008 2.05603 R5 2.83234 0.00153 -0.00013 0.00325 0.00313 2.83547 R6 2.53287 0.00191 -0.00018 0.00131 0.00112 2.53399 R7 2.05595 0.00016 -0.00002 0.00010 0.00008 2.05603 R8 2.83234 0.00153 -0.00013 0.00325 0.00313 2.83547 R9 2.05617 -0.00012 -0.00001 -0.00067 -0.00068 2.05549 R10 2.09277 0.00061 -0.00006 0.00139 0.00133 2.09409 R11 2.10320 -0.00014 0.00001 -0.00039 -0.00038 2.10282 R12 2.91006 0.00122 -0.00009 0.00277 0.00270 2.91276 R13 2.10320 -0.00014 0.00001 -0.00040 -0.00039 2.10282 R14 2.09276 0.00061 -0.00006 0.00139 0.00133 2.09409 A1 2.10933 -0.00006 -0.00003 -0.00092 -0.00114 2.10819 A2 2.13338 0.00001 0.00005 0.00035 0.00049 2.13387 A3 2.04046 0.00005 -0.00002 0.00053 0.00060 2.04106 A4 2.13248 -0.00023 0.00009 -0.00046 -0.00031 2.13217 A5 2.14242 0.00001 0.00006 -0.00112 -0.00124 2.14118 A6 2.00818 0.00022 -0.00009 0.00145 0.00142 2.00960 A7 2.13248 -0.00023 0.00009 -0.00046 -0.00031 2.13217 A8 2.14242 0.00001 0.00006 -0.00112 -0.00124 2.14118 A9 2.00818 0.00022 -0.00009 0.00145 0.00142 2.00960 A10 2.10933 -0.00006 -0.00003 -0.00092 -0.00114 2.10819 A11 2.04046 0.00005 -0.00002 0.00053 0.00060 2.04106 A12 2.13338 0.00001 0.00005 0.00035 0.00049 2.13387 A13 1.91752 -0.00027 -0.00012 -0.00314 -0.00322 1.91430 A14 1.87578 0.00044 0.00012 0.00666 0.00683 1.88261 A15 2.00325 -0.00002 -0.00004 -0.00356 -0.00375 1.99950 A16 1.84566 -0.00007 0.00004 -0.00024 -0.00021 1.84545 A17 1.90360 0.00021 -0.00002 0.00116 0.00117 1.90477 A18 1.91139 -0.00030 0.00004 -0.00058 -0.00050 1.91088 A19 2.00325 -0.00002 -0.00004 -0.00356 -0.00375 1.99950 A20 1.87577 0.00044 0.00012 0.00667 0.00683 1.88260 A21 1.91753 -0.00027 -0.00012 -0.00314 -0.00322 1.91431 A22 1.91138 -0.00030 0.00004 -0.00057 -0.00050 1.91088 A23 1.90360 0.00021 -0.00002 0.00115 0.00117 1.90477 A24 1.84567 -0.00007 0.00004 -0.00024 -0.00021 1.84545 D1 -3.11923 -0.00061 0.00021 -0.03093 -0.03070 3.13326 D2 0.03836 -0.00024 -0.00094 -0.02103 -0.02196 0.01640 D3 0.02851 -0.00050 0.00014 -0.02450 -0.02435 0.00416 D4 -3.09708 -0.00013 -0.00102 -0.01460 -0.01561 -3.11270 D5 0.09011 0.00047 0.00132 0.04130 0.04263 0.13274 D6 -3.05733 0.00037 0.00140 0.03521 0.03661 -3.02072 D7 -3.05732 0.00037 0.00140 0.03520 0.03660 -3.02071 D8 0.07843 0.00026 0.00147 0.02911 0.03059 0.10902 D9 -0.26770 -0.00022 0.00023 -0.01607 -0.01581 -0.28352 D10 1.86289 -0.00029 0.00034 -0.01421 -0.01388 1.84901 D11 -2.42012 -0.00027 0.00039 -0.01249 -0.01209 -2.43221 D12 2.88884 0.00012 -0.00085 -0.00681 -0.00763 2.88120 D13 -1.26375 0.00005 -0.00075 -0.00495 -0.00570 -1.26945 D14 0.73642 0.00007 -0.00069 -0.00323 -0.00391 0.73251 D15 -3.11926 -0.00061 0.00021 -0.03091 -0.03068 3.13325 D16 0.02850 -0.00050 0.00014 -0.02449 -0.02434 0.00416 D17 0.03833 -0.00024 -0.00094 -0.02101 -0.02194 0.01639 D18 -3.09710 -0.00013 -0.00102 -0.01459 -0.01560 -3.11270 D19 -2.42008 -0.00027 0.00039 -0.01252 -0.01211 -2.43220 D20 1.86293 -0.00029 0.00034 -0.01424 -0.01390 1.84903 D21 -0.26767 -0.00022 0.00023 -0.01609 -0.01583 -0.28351 D22 0.73646 0.00007 -0.00069 -0.00325 -0.00393 0.73252 D23 -1.26372 0.00005 -0.00075 -0.00497 -0.00572 -1.26944 D24 2.88886 0.00012 -0.00085 -0.00682 -0.00765 2.88121 D25 0.36219 0.00042 0.00013 0.03336 0.03348 0.39566 D26 -1.74899 0.00008 -0.00002 0.02759 0.02757 -1.72142 D27 2.52203 0.00021 -0.00008 0.02755 0.02745 2.54948 D28 2.52202 0.00021 -0.00008 0.02755 0.02745 2.54947 D29 0.41084 -0.00013 -0.00023 0.02178 0.02155 0.43239 D30 -1.60133 0.00000 -0.00029 0.02174 0.02143 -1.57990 D31 -1.74900 0.00008 -0.00002 0.02759 0.02758 -1.72142 D32 2.42301 -0.00025 -0.00017 0.02182 0.02167 2.44469 D33 0.41084 -0.00013 -0.00023 0.02178 0.02155 0.43239 Item Value Threshold Converged? Maximum Force 0.001908 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.076845 0.001800 NO RMS Displacement 0.018252 0.001200 NO Predicted change in Energy=-1.007010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.268497 0.721173 -0.122496 2 6 0 0.119110 1.410690 -0.162113 3 6 0 0.119131 -1.410688 0.162109 4 6 0 1.268509 -0.721156 0.122479 5 1 0 2.236696 1.198243 -0.257116 6 1 0 0.093569 2.484570 -0.334983 7 1 0 0.093607 -2.484569 0.334971 8 1 0 2.236715 -1.198214 0.257084 9 6 0 -1.218940 -0.768487 -0.058210 10 1 0 -1.955835 -1.186883 0.655876 11 1 0 -1.577136 -1.064126 -1.069414 12 6 0 -1.218948 0.768472 0.058232 13 1 0 -1.577124 1.064104 1.069446 14 1 0 -1.955866 1.186860 -0.655836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340931 0.000000 3 C 2.438622 2.839947 0.000000 4 C 1.462985 2.438622 1.340931 0.000000 5 H 1.087716 2.130336 3.386201 2.183019 0.000000 6 H 2.129595 1.088004 3.926932 3.444769 2.500739 7 H 3.444769 3.926932 1.088004 2.129595 4.301919 8 H 2.183019 3.386201 2.130335 1.087716 2.451001 9 C 2.900097 2.559294 1.500465 2.494451 3.981081 10 H 3.826600 3.423725 2.144616 3.301183 4.909144 11 H 3.490211 3.134511 2.124635 3.104179 4.508154 12 C 2.494451 1.500465 2.559294 2.900096 3.496516 13 H 3.104173 2.124634 3.134507 3.490204 4.040171 14 H 3.301187 2.144617 3.423726 3.826603 4.211493 6 7 8 9 10 6 H 0.000000 7 H 5.014098 0.000000 8 H 4.301920 2.500738 0.000000 9 C 3.518758 2.195975 3.496516 0.000000 10 H 4.319887 2.446872 4.211489 1.108147 0.000000 11 H 3.990474 2.604100 4.040177 1.112762 1.770624 12 C 2.195976 3.518759 3.981081 1.541364 2.173383 13 H 2.604104 3.990473 4.508146 2.181351 2.319786 14 H 2.446871 4.319888 4.909148 2.173384 2.712056 11 12 13 14 11 H 0.000000 12 C 2.181352 0.000000 13 H 3.017297 1.112763 0.000000 14 H 2.319789 1.108146 1.770624 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.277170 0.729213 -0.057647 2 6 0 0.127789 1.419527 -0.035588 3 6 0 0.127780 -1.419528 0.035584 4 6 0 1.277165 -0.729222 0.057649 5 1 0 2.245374 1.216382 -0.149153 6 1 0 0.102260 2.504548 -0.111943 7 1 0 0.102244 -2.504550 0.111932 8 1 0 2.245365 -1.216398 0.149155 9 6 0 -1.210282 -0.760215 -0.126561 10 1 0 -1.947188 -1.240654 0.547337 11 1 0 -1.568473 -0.964438 -1.160115 12 6 0 -1.210277 0.760223 0.126562 13 1 0 -1.568458 0.964446 1.160119 14 1 0 -1.947184 1.240667 -0.547329 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0802690 4.9892833 2.6184206 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7745397924 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6min2cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000919 0.000000 -0.000011 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.312380502236E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 1.0016 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 0.000946279 0.000052141 0.001224015 2 6 -0.000911895 0.000633575 -0.000674270 3 6 -0.000911937 -0.000633677 0.000674241 4 6 0.000946278 -0.000052133 -0.001224184 5 1 -0.000063492 -0.000105656 -0.000448948 6 1 0.000089030 -0.000013951 -0.000020842 7 1 0.000089044 0.000013971 0.000020944 8 1 -0.000063499 0.000105703 0.000448968 9 6 -0.000029753 -0.000035308 -0.000718716 10 1 -0.000225452 -0.000139862 0.000003780 11 1 0.000195293 0.000235911 0.000290148 12 6 -0.000029648 0.000035284 0.000719241 13 1 0.000195253 -0.000235888 -0.000290414 14 1 -0.000225500 0.000139890 -0.000003963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224184 RMS 0.000491699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000984888 RMS 0.000213733 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.26D-04 DEPred=-1.01D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.5450D+00 3.9736D-01 Trust test= 1.25D+00 RLast= 1.32D-01 DXMaxT set to 9.19D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00307 0.01065 0.01129 0.01348 0.01820 Eigenvalues --- 0.01844 0.02474 0.03495 0.03669 0.05398 Eigenvalues --- 0.05729 0.09700 0.09744 0.09914 0.12368 Eigenvalues --- 0.15943 0.15995 0.15999 0.16022 0.21414 Eigenvalues --- 0.21505 0.21999 0.28008 0.31281 0.32376 Eigenvalues --- 0.32482 0.32514 0.32514 0.33378 0.34954 Eigenvalues --- 0.34967 0.35028 0.35060 0.36621 0.43718 Eigenvalues --- 0.70573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.01108976D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35670 -0.35670 Iteration 1 RMS(Cart)= 0.01949238 RMS(Int)= 0.00019695 Iteration 2 RMS(Cart)= 0.00022889 RMS(Int)= 0.00006101 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53399 0.00098 0.00040 0.00157 0.00199 2.53598 R2 2.76464 0.00030 0.00058 0.00095 0.00157 2.76621 R3 2.05549 -0.00005 -0.00024 -0.00037 -0.00061 2.05487 R4 2.05603 -0.00001 0.00003 -0.00024 -0.00021 2.05582 R5 2.83547 0.00018 0.00112 -0.00012 0.00098 2.83645 R6 2.53399 0.00098 0.00040 0.00157 0.00199 2.53598 R7 2.05603 -0.00001 0.00003 -0.00024 -0.00021 2.05582 R8 2.83547 0.00018 0.00112 -0.00012 0.00098 2.83645 R9 2.05549 -0.00005 -0.00024 -0.00037 -0.00062 2.05487 R10 2.09409 0.00021 0.00047 0.00066 0.00113 2.09523 R11 2.10282 -0.00039 -0.00014 -0.00161 -0.00175 2.10107 R12 2.91276 0.00015 0.00096 -0.00038 0.00054 2.91330 R13 2.10282 -0.00039 -0.00014 -0.00161 -0.00175 2.10107 R14 2.09409 0.00021 0.00047 0.00066 0.00113 2.09523 A1 2.10819 -0.00006 -0.00041 -0.00044 -0.00098 2.10721 A2 2.13387 0.00004 0.00017 0.00039 0.00057 2.13444 A3 2.04106 0.00002 0.00021 0.00024 0.00047 2.04153 A4 2.13217 -0.00005 -0.00011 0.00014 0.00010 2.13227 A5 2.14118 -0.00009 -0.00044 -0.00172 -0.00231 2.13886 A6 2.00960 0.00014 0.00051 0.00160 0.00218 2.01177 A7 2.13217 -0.00005 -0.00011 0.00014 0.00010 2.13227 A8 2.14118 -0.00009 -0.00044 -0.00172 -0.00232 2.13886 A9 2.00960 0.00014 0.00051 0.00160 0.00218 2.01177 A10 2.10819 -0.00006 -0.00041 -0.00044 -0.00098 2.10721 A11 2.04106 0.00002 0.00022 0.00024 0.00047 2.04153 A12 2.13387 0.00004 0.00017 0.00039 0.00057 2.13444 A13 1.91430 -0.00008 -0.00115 0.00030 -0.00078 1.91352 A14 1.88261 0.00005 0.00243 0.00145 0.00396 1.88656 A15 1.99950 0.00013 -0.00134 -0.00213 -0.00370 1.99580 A16 1.84545 0.00001 -0.00008 0.00038 0.00027 1.84573 A17 1.90477 -0.00004 0.00042 0.00025 0.00074 1.90551 A18 1.91088 -0.00009 -0.00018 -0.00004 -0.00016 1.91072 A19 1.99950 0.00013 -0.00134 -0.00213 -0.00370 1.99580 A20 1.88260 0.00005 0.00244 0.00145 0.00396 1.88656 A21 1.91431 -0.00008 -0.00115 0.00030 -0.00078 1.91352 A22 1.91088 -0.00009 -0.00018 -0.00004 -0.00016 1.91072 A23 1.90477 -0.00004 0.00042 0.00025 0.00074 1.90551 A24 1.84545 0.00001 -0.00008 0.00038 0.00027 1.84573 D1 3.13326 0.00008 -0.01095 0.00620 -0.00473 3.12853 D2 0.01640 0.00015 -0.00784 0.00514 -0.00269 0.01371 D3 0.00416 -0.00022 -0.00868 -0.01240 -0.02108 -0.01691 D4 -3.11270 -0.00014 -0.00557 -0.01346 -0.01903 -3.13173 D5 0.13274 -0.00019 0.01521 0.00289 0.01808 0.15082 D6 -3.02072 0.00009 0.01306 0.02054 0.03359 -2.98712 D7 -3.02071 0.00009 0.01306 0.02053 0.03359 -2.98712 D8 0.10902 0.00037 0.01091 0.03818 0.04910 0.15812 D9 -0.28352 -0.00014 -0.00564 -0.01942 -0.02503 -0.30855 D10 1.84901 -0.00013 -0.00495 -0.01982 -0.02479 1.82423 D11 -2.43221 -0.00013 -0.00431 -0.01844 -0.02272 -2.45493 D12 2.88120 -0.00006 -0.00272 -0.02040 -0.02310 2.85811 D13 -1.26945 -0.00006 -0.00203 -0.02080 -0.02285 -1.29230 D14 0.73251 -0.00006 -0.00139 -0.01941 -0.02078 0.71173 D15 3.13325 0.00008 -0.01094 0.00621 -0.00472 3.12853 D16 0.00416 -0.00022 -0.00868 -0.01240 -0.02107 -0.01691 D17 0.01639 0.00015 -0.00783 0.00515 -0.00267 0.01372 D18 -3.11270 -0.00014 -0.00556 -0.01345 -0.01902 -3.13172 D19 -2.43220 -0.00013 -0.00432 -0.01845 -0.02274 -2.45494 D20 1.84903 -0.00013 -0.00496 -0.01983 -0.02481 1.82422 D21 -0.28351 -0.00014 -0.00565 -0.01943 -0.02505 -0.30856 D22 0.73252 -0.00006 -0.00140 -0.01942 -0.02080 0.71172 D23 -1.26944 -0.00006 -0.00204 -0.02081 -0.02287 -1.29230 D24 2.88121 -0.00006 -0.00273 -0.02040 -0.02311 2.85810 D25 0.39566 0.00016 0.01194 0.02529 0.03722 0.43288 D26 -1.72142 0.00007 0.00983 0.02491 0.03476 -1.68665 D27 2.54948 0.00013 0.00979 0.02435 0.03412 2.58360 D28 2.54947 0.00013 0.00979 0.02435 0.03412 2.58360 D29 0.43239 0.00004 0.00769 0.02397 0.03167 0.46406 D30 -1.57990 0.00009 0.00764 0.02341 0.03102 -1.54888 D31 -1.72142 0.00007 0.00984 0.02492 0.03477 -1.68665 D32 2.44469 -0.00001 0.00773 0.02454 0.03231 2.47700 D33 0.43239 0.00004 0.00769 0.02397 0.03167 0.46406 Item Value Threshold Converged? Maximum Force 0.000985 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.068998 0.001800 NO RMS Displacement 0.019514 0.001200 NO Predicted change in Energy=-4.625867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.267775 0.720203 -0.130428 2 6 0 0.117551 1.410539 -0.167110 3 6 0 0.117572 -1.410537 0.167112 4 6 0 1.267786 -0.720187 0.130405 5 1 0 2.233865 1.191854 -0.293629 6 1 0 0.091235 2.483126 -0.347056 7 1 0 0.091272 -2.483123 0.347063 8 1 0 2.233885 -1.191826 0.293587 9 6 0 -1.217985 -0.767690 -0.069522 10 1 0 -1.966541 -1.196491 0.626976 11 1 0 -1.559937 -1.047499 -1.089794 12 6 0 -1.217994 0.767675 0.069545 13 1 0 -1.559934 1.047480 1.089823 14 1 0 -1.966566 1.196465 -0.626942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341985 0.000000 3 C 2.439580 2.840805 0.000000 4 C 1.463817 2.439580 1.341985 0.000000 5 H 1.087391 2.131341 3.385767 2.183807 0.000000 6 H 2.130509 1.087895 3.927553 3.445789 2.502219 7 H 3.445788 3.927553 1.087895 2.130509 4.301935 8 H 2.183808 3.385767 2.131341 1.087391 2.454945 9 C 2.897677 2.556924 1.500986 2.494250 3.975588 10 H 3.835124 3.430833 2.144952 3.306709 4.918853 11 H 3.470030 3.115648 2.127356 3.097102 4.476774 12 C 2.494251 1.500986 2.556924 2.897679 3.496734 13 H 3.097105 2.127357 3.115649 3.470034 4.040753 14 H 3.306707 2.144952 3.430833 3.835123 4.213637 6 7 8 9 10 6 H 0.000000 7 H 5.014522 0.000000 8 H 4.301935 2.502219 0.000000 9 C 3.515520 2.197819 3.496734 0.000000 10 H 4.326980 2.443024 4.213639 1.108745 0.000000 11 H 3.967787 2.617645 4.040750 1.111836 1.770544 12 C 2.197819 3.515520 3.975589 1.541650 2.174626 13 H 2.617643 3.967787 4.476779 2.180791 2.327007 14 H 2.443026 4.326979 4.918852 2.174625 2.701583 11 12 13 14 11 H 0.000000 12 C 2.180791 0.000000 13 H 3.023188 1.111836 0.000000 14 H 2.327005 1.108745 1.770544 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.276742 0.729141 -0.063667 2 6 0 0.126520 1.419928 -0.036750 3 6 0 0.126535 -1.419926 0.036752 4 6 0 1.276750 -0.729128 0.063666 5 1 0 2.242834 1.213794 -0.182815 6 1 0 0.100206 2.504514 -0.117346 7 1 0 0.100231 -2.504512 0.117352 8 1 0 2.242847 -1.213771 0.182813 9 6 0 -1.209019 -0.758047 -0.139803 10 1 0 -1.957582 -1.249051 0.514326 11 1 0 -1.550963 -0.942891 -1.181478 12 6 0 -1.209028 0.758035 0.139802 13 1 0 -1.550977 0.942876 1.181476 14 1 0 -1.957593 1.249030 -0.514331 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0776966 4.9892164 2.6220468 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7757990648 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6min2cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001009 0.000000 -0.000004 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.311786283727E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0016 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 -0.000336763 -0.000073324 0.000097435 2 6 0.000030282 -0.000097899 -0.000179154 3 6 0.000030193 0.000097827 0.000179119 4 6 -0.000336814 0.000073432 -0.000097411 5 1 0.000023722 0.000022171 0.000243514 6 1 0.000023419 -0.000144512 -0.000157233 7 1 0.000023434 0.000144460 0.000157179 8 1 0.000023752 -0.000022157 -0.000243477 9 6 0.000074064 0.000006650 -0.000133856 10 1 -0.000080467 0.000083797 -0.000225348 11 1 0.000265760 0.000018057 -0.000011639 12 6 0.000074148 -0.000006694 0.000133918 13 1 0.000265792 -0.000018094 0.000011611 14 1 -0.000080521 -0.000083714 0.000225342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336814 RMS 0.000144123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350719 RMS 0.000110489 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -5.94D-05 DEPred=-4.63D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.5450D+00 4.5900D-01 Trust test= 1.28D+00 RLast= 1.53D-01 DXMaxT set to 9.19D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.01130 0.01348 0.01550 0.01844 Eigenvalues --- 0.02069 0.02464 0.03514 0.03717 0.05403 Eigenvalues --- 0.05743 0.09710 0.09717 0.10170 0.12340 Eigenvalues --- 0.15923 0.15995 0.16000 0.16040 0.21318 Eigenvalues --- 0.21423 0.21999 0.28028 0.31267 0.32367 Eigenvalues --- 0.32514 0.32514 0.32529 0.33623 0.34949 Eigenvalues --- 0.34954 0.35060 0.35098 0.36857 0.43702 Eigenvalues --- 0.73996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.01462595D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22922 -0.04172 -0.18751 Iteration 1 RMS(Cart)= 0.02096422 RMS(Int)= 0.00022918 Iteration 2 RMS(Cart)= 0.00026304 RMS(Int)= 0.00009980 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53598 -0.00035 0.00067 -0.00005 0.00065 2.53663 R2 2.76621 -0.00025 0.00067 0.00010 0.00083 2.76704 R3 2.05487 -0.00001 -0.00027 -0.00016 -0.00042 2.05445 R4 2.05582 -0.00012 -0.00003 -0.00038 -0.00042 2.05541 R5 2.83645 -0.00023 0.00081 -0.00067 0.00012 2.83657 R6 2.53598 -0.00035 0.00067 -0.00005 0.00065 2.53663 R7 2.05582 -0.00012 -0.00003 -0.00038 -0.00042 2.05541 R8 2.83645 -0.00023 0.00081 -0.00067 0.00012 2.83657 R9 2.05487 -0.00001 -0.00027 -0.00016 -0.00042 2.05445 R10 2.09523 -0.00012 0.00051 -0.00015 0.00036 2.09558 R11 2.10107 -0.00008 -0.00047 -0.00064 -0.00111 2.09995 R12 2.91330 -0.00016 0.00063 -0.00075 -0.00019 2.91310 R13 2.10107 -0.00008 -0.00047 -0.00064 -0.00111 2.09995 R14 2.09523 -0.00012 0.00051 -0.00015 0.00036 2.09558 A1 2.10721 0.00006 -0.00044 -0.00050 -0.00110 2.10611 A2 2.13444 -0.00001 0.00022 0.00049 0.00079 2.13522 A3 2.04153 -0.00005 0.00022 0.00001 0.00031 2.04184 A4 2.13227 0.00000 -0.00004 0.00065 0.00073 2.13300 A5 2.13886 -0.00006 -0.00076 -0.00215 -0.00317 2.13570 A6 2.01177 0.00007 0.00076 0.00142 0.00230 2.01407 A7 2.13227 0.00000 -0.00004 0.00065 0.00073 2.13300 A8 2.13886 -0.00006 -0.00076 -0.00215 -0.00317 2.13570 A9 2.01177 0.00007 0.00076 0.00142 0.00230 2.01407 A10 2.10721 0.00006 -0.00044 -0.00050 -0.00110 2.10611 A11 2.04153 -0.00005 0.00022 0.00001 0.00031 2.04184 A12 2.13444 -0.00001 0.00022 0.00049 0.00079 2.13522 A13 1.91352 0.00006 -0.00078 0.00167 0.00100 1.91453 A14 1.88656 -0.00005 0.00219 -0.00002 0.00229 1.88885 A15 1.99580 -0.00001 -0.00155 -0.00309 -0.00502 1.99078 A16 1.84573 0.00001 0.00002 0.00064 0.00062 1.84634 A17 1.90551 -0.00007 0.00039 0.00022 0.00073 1.90624 A18 1.91072 0.00007 -0.00013 0.00085 0.00080 1.91152 A19 1.99580 -0.00001 -0.00155 -0.00309 -0.00502 1.99078 A20 1.88656 -0.00005 0.00219 -0.00002 0.00229 1.88886 A21 1.91352 0.00006 -0.00078 0.00167 0.00100 1.91453 A22 1.91072 0.00007 -0.00013 0.00085 0.00080 1.91152 A23 1.90551 -0.00007 0.00039 0.00022 0.00073 1.90624 A24 1.84573 0.00001 0.00002 0.00064 0.00062 1.84634 D1 3.12853 0.00008 -0.00684 -0.00158 -0.00839 3.12014 D2 0.01371 0.00009 -0.00473 0.00229 -0.00244 0.01128 D3 -0.01691 0.00010 -0.00940 -0.00043 -0.00982 -0.02673 D4 -3.13173 0.00011 -0.00729 0.00343 -0.00386 -3.13559 D5 0.15082 -0.00008 0.01214 0.00860 0.02072 0.17155 D6 -2.98712 -0.00010 0.01457 0.00752 0.02208 -2.96504 D7 -2.98712 -0.00010 0.01456 0.00752 0.02208 -2.96505 D8 0.15812 -0.00012 0.01699 0.00643 0.02343 0.18155 D9 -0.30855 -0.00009 -0.00870 -0.02166 -0.03031 -0.33886 D10 1.82423 -0.00005 -0.00828 -0.02265 -0.03095 1.79328 D11 -2.45493 -0.00004 -0.00747 -0.02102 -0.02844 -2.48337 D12 2.85811 -0.00008 -0.00673 -0.01803 -0.02472 2.83339 D13 -1.29230 -0.00004 -0.00631 -0.01902 -0.02536 -1.31766 D14 0.71173 -0.00002 -0.00550 -0.01739 -0.02285 0.68888 D15 3.12853 0.00008 -0.00683 -0.00158 -0.00838 3.12015 D16 -0.01691 0.00010 -0.00939 -0.00043 -0.00981 -0.02672 D17 0.01372 0.00009 -0.00473 0.00229 -0.00243 0.01129 D18 -3.13172 0.00011 -0.00729 0.00343 -0.00386 -3.13558 D19 -2.45494 -0.00004 -0.00748 -0.02102 -0.02845 -2.48339 D20 1.82422 -0.00005 -0.00829 -0.02265 -0.03096 1.79326 D21 -0.30856 -0.00009 -0.00871 -0.02166 -0.03032 -0.33887 D22 0.71172 -0.00002 -0.00551 -0.01739 -0.02286 0.68886 D23 -1.29230 -0.00004 -0.00631 -0.01903 -0.02537 -1.31768 D24 2.85810 -0.00008 -0.00673 -0.01804 -0.02473 2.83338 D25 0.43288 0.00010 0.01481 0.02994 0.04473 0.47761 D26 -1.68665 0.00012 0.01314 0.03146 0.04463 -1.64203 D27 2.58360 0.00011 0.01297 0.03010 0.04303 2.62663 D28 2.58360 0.00011 0.01297 0.03010 0.04304 2.62664 D29 0.46406 0.00014 0.01130 0.03162 0.04293 0.50699 D30 -1.54888 0.00012 0.01113 0.03026 0.04134 -1.50753 D31 -1.68665 0.00012 0.01314 0.03146 0.04463 -1.64202 D32 2.47700 0.00015 0.01147 0.03298 0.04452 2.52152 D33 0.46406 0.00014 0.01130 0.03162 0.04293 0.50699 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.065337 0.001800 NO RMS Displacement 0.021005 0.001200 NO Predicted change in Energy=-2.896156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.265483 0.718410 -0.141111 2 6 0 0.115174 1.409366 -0.176007 3 6 0 0.115195 -1.409364 0.176012 4 6 0 1.265495 -0.718395 0.141084 5 1 0 2.230258 1.185615 -0.322379 6 1 0 0.087618 2.480361 -0.363746 7 1 0 0.087655 -2.480357 0.363763 8 1 0 2.230280 -1.185588 0.322332 9 6 0 -1.216517 -0.766451 -0.081577 10 1 0 -1.979989 -1.205314 0.592402 11 1 0 -1.536065 -1.030129 -1.112709 12 6 0 -1.216526 0.766436 0.081602 13 1 0 -1.536066 1.030113 1.112736 14 1 0 -1.980011 1.205287 -0.592371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342329 0.000000 3 C 2.439497 2.840626 0.000000 4 C 1.464255 2.439498 1.342329 0.000000 5 H 1.087167 2.131917 3.384642 2.184221 0.000000 6 H 2.131057 1.087675 3.927093 3.445909 2.503794 7 H 3.445908 3.927092 1.087674 2.131057 4.301267 8 H 2.184221 3.384642 2.131917 1.087166 2.457287 9 C 2.892867 2.552743 1.501049 2.492443 3.968477 10 H 3.843415 3.437544 2.145883 3.312694 4.927428 11 H 3.442391 3.091138 2.128680 3.085111 4.440645 12 C 2.492444 1.501049 2.552744 2.892869 3.495602 13 H 3.085121 2.128682 3.091142 3.442402 4.033477 14 H 3.312690 2.145882 3.437543 3.843412 4.218963 6 7 8 9 10 6 H 0.000000 7 H 5.013780 0.000000 8 H 4.301266 2.503795 0.000000 9 C 3.510296 2.199242 3.495602 0.000000 10 H 4.332830 2.439910 4.218968 1.108935 0.000000 11 H 3.939649 2.630513 4.033468 1.111247 1.770639 12 C 2.199242 3.510294 3.968479 1.541548 2.175221 13 H 2.630507 3.939648 4.440657 2.180856 2.337722 14 H 2.439912 4.332829 4.927425 2.175220 2.686016 11 12 13 14 11 H 0.000000 12 C 2.180855 0.000000 13 H 3.032689 1.111247 0.000000 14 H 2.337718 1.108936 1.770639 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.275173 0.728643 -0.071493 2 6 0 0.124862 1.419753 -0.039917 3 6 0 0.124894 -1.419750 0.039923 4 6 0 1.275190 -0.728614 0.071490 5 1 0 2.239948 1.211094 -0.207070 6 1 0 0.097301 2.503823 -0.123991 7 1 0 0.097357 -2.503820 0.124009 8 1 0 2.239977 -1.211043 0.207066 9 6 0 -1.206819 -0.755087 -0.154780 10 1 0 -1.970295 -1.256618 0.473956 11 1 0 -1.526356 -0.918577 -1.206463 12 6 0 -1.206838 0.755060 0.154778 13 1 0 -1.526389 0.918545 1.206457 14 1 0 -1.970319 1.256572 -0.473967 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0782854 4.9947461 2.6291688 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8116203167 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6min2cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001122 0.000000 -0.000003 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.311385792299E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0016 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 -0.000611668 -0.000039238 0.000179726 2 6 0.000469469 -0.000128273 0.000283048 3 6 0.000469187 0.000128150 -0.000283012 4 6 -0.000611603 0.000039531 -0.000179555 5 1 0.000080791 0.000073103 0.000373737 6 1 -0.000030648 -0.000198667 -0.000399139 7 1 -0.000030648 0.000198546 0.000398950 8 1 0.000080874 -0.000073116 -0.000373727 9 6 -0.000153928 0.000021389 0.000451559 10 1 -0.000027087 0.000199223 -0.000343714 11 1 0.000273083 -0.000074068 -0.000219342 12 6 -0.000153884 -0.000021431 -0.000451909 13 1 0.000273147 0.000074016 0.000219513 14 1 -0.000027086 -0.000199164 0.000343865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611668 RMS 0.000275244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587630 RMS 0.000163859 Search for a local minimum. Step number 7 out of a maximum of 81 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 4 5 6 7 DE= -4.00D-05 DEPred=-2.90D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.5450D+00 5.0582D-01 Trust test= 1.38D+00 RLast= 1.69D-01 DXMaxT set to 9.19D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.01131 0.01349 0.01505 0.01844 Eigenvalues --- 0.02341 0.02625 0.03539 0.04266 0.05410 Eigenvalues --- 0.05772 0.09665 0.09671 0.10594 0.12300 Eigenvalues --- 0.15941 0.15992 0.16000 0.16055 0.21224 Eigenvalues --- 0.21314 0.21998 0.27955 0.31248 0.32329 Eigenvalues --- 0.32514 0.32514 0.33241 0.33645 0.34943 Eigenvalues --- 0.34954 0.35060 0.35180 0.36681 0.43679 Eigenvalues --- 0.75023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-6.08298690D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.11288 -2.26690 -0.42111 0.57513 Iteration 1 RMS(Cart)= 0.04277138 RMS(Int)= 0.00096233 Iteration 2 RMS(Cart)= 0.00114202 RMS(Int)= 0.00023648 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00023648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53663 -0.00059 0.00042 -0.00003 0.00055 2.53718 R2 2.76704 -0.00031 0.00057 0.00069 0.00154 2.76858 R3 2.05445 0.00004 -0.00041 -0.00004 -0.00045 2.05400 R4 2.05541 -0.00013 -0.00090 -0.00018 -0.00108 2.05433 R5 2.83657 -0.00011 -0.00170 0.00343 0.00160 2.83817 R6 2.53663 -0.00059 0.00042 -0.00003 0.00055 2.53718 R7 2.05541 -0.00013 -0.00090 -0.00018 -0.00108 2.05433 R8 2.83657 -0.00011 -0.00170 0.00343 0.00160 2.83817 R9 2.05445 0.00004 -0.00041 -0.00004 -0.00045 2.05400 R10 2.09558 -0.00027 -0.00018 -0.00041 -0.00059 2.09499 R11 2.09995 0.00014 -0.00186 0.00143 -0.00043 2.09952 R12 2.91310 -0.00020 -0.00204 0.00168 -0.00065 2.91245 R13 2.09995 0.00014 -0.00186 0.00143 -0.00043 2.09952 R14 2.09558 -0.00027 -0.00018 -0.00041 -0.00059 2.09499 A1 2.10611 0.00010 -0.00152 -0.00001 -0.00158 2.10453 A2 2.13522 -0.00003 0.00129 0.00006 0.00136 2.13658 A3 2.04184 -0.00007 0.00024 -0.00005 0.00020 2.04204 A4 2.13300 0.00002 0.00171 0.00013 0.00207 2.13507 A5 2.13570 -0.00005 -0.00562 -0.00123 -0.00728 2.12841 A6 2.01407 0.00003 0.00370 0.00115 0.00507 2.01914 A7 2.13300 0.00002 0.00171 0.00013 0.00207 2.13507 A8 2.13570 -0.00005 -0.00562 -0.00123 -0.00728 2.12841 A9 2.01407 0.00003 0.00370 0.00115 0.00507 2.01914 A10 2.10611 0.00010 -0.00152 -0.00001 -0.00158 2.10453 A11 2.04184 -0.00007 0.00023 -0.00005 0.00020 2.04204 A12 2.13522 -0.00003 0.00129 0.00005 0.00136 2.13659 A13 1.91453 0.00017 0.00409 0.00331 0.00772 1.92225 A14 1.88885 -0.00015 0.00031 -0.00056 0.00005 1.88890 A15 1.99078 -0.00004 -0.00788 -0.00284 -0.01173 1.97905 A16 1.84634 0.00001 0.00138 -0.00008 0.00116 1.84750 A17 1.90624 -0.00011 0.00076 0.00116 0.00232 1.90856 A18 1.91152 0.00012 0.00201 -0.00082 0.00136 1.91288 A19 1.99078 -0.00004 -0.00788 -0.00284 -0.01173 1.97904 A20 1.88886 -0.00015 0.00031 -0.00056 0.00005 1.88890 A21 1.91453 0.00017 0.00409 0.00331 0.00772 1.92224 A22 1.91152 0.00012 0.00201 -0.00082 0.00136 1.91288 A23 1.90624 -0.00011 0.00076 0.00116 0.00232 1.90856 A24 1.84634 0.00001 0.00138 -0.00008 0.00116 1.84750 D1 3.12014 0.00025 0.00066 0.00348 0.00421 3.12435 D2 0.01128 0.00015 0.00790 0.00122 0.00912 0.02040 D3 -0.02673 0.00023 -0.00349 0.00394 0.00046 -0.02627 D4 -3.13559 0.00012 0.00375 0.00168 0.00537 -3.13022 D5 0.17155 -0.00020 0.01649 0.00585 0.02225 0.19379 D6 -2.96504 -0.00018 0.02042 0.00541 0.02579 -2.93925 D7 -2.96505 -0.00018 0.02042 0.00542 0.02580 -2.93925 D8 0.18155 -0.00016 0.02436 0.00498 0.02934 0.21089 D9 -0.33886 -0.00002 -0.05109 -0.01372 -0.06468 -0.40354 D10 1.79328 0.00000 -0.05360 -0.01709 -0.07069 1.72259 D11 -2.48337 0.00002 -0.04963 -0.01573 -0.06516 -2.54853 D12 2.83339 -0.00011 -0.04428 -0.01582 -0.06005 2.77334 D13 -1.31766 -0.00010 -0.04678 -0.01919 -0.06605 -1.38371 D14 0.68888 -0.00008 -0.04282 -0.01784 -0.06053 0.62835 D15 3.12015 0.00025 0.00066 0.00347 0.00421 3.12436 D16 -0.02672 0.00023 -0.00349 0.00394 0.00047 -0.02626 D17 0.01129 0.00015 0.00790 0.00122 0.00912 0.02041 D18 -3.13558 0.00012 0.00375 0.00168 0.00537 -3.13021 D19 -2.48339 0.00002 -0.04964 -0.01573 -0.06517 -2.54856 D20 1.79326 0.00000 -0.05360 -0.01708 -0.07069 1.72257 D21 -0.33887 -0.00002 -0.05109 -0.01372 -0.06468 -0.40356 D22 0.68886 -0.00008 -0.04283 -0.01783 -0.06053 0.62833 D23 -1.31768 -0.00010 -0.04679 -0.01918 -0.06605 -1.38373 D24 2.83338 -0.00011 -0.04428 -0.01581 -0.06005 2.77333 D25 0.47761 -0.00006 0.06952 0.01877 0.08827 0.56588 D26 -1.64203 0.00007 0.07308 0.02206 0.09522 -1.54681 D27 2.62663 0.00005 0.06989 0.02196 0.09177 2.71840 D28 2.62664 0.00005 0.06989 0.02196 0.09177 2.71841 D29 0.50699 0.00019 0.07344 0.02525 0.09873 0.60572 D30 -1.50753 0.00017 0.07025 0.02515 0.09528 -1.41226 D31 -1.64202 0.00007 0.07308 0.02206 0.09522 -1.54680 D32 2.52152 0.00020 0.07663 0.02535 0.10217 2.62369 D33 0.50699 0.00019 0.07344 0.02525 0.09873 0.60572 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.142607 0.001800 NO RMS Displacement 0.042951 0.001200 NO Predicted change in Energy=-1.301959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260225 0.715479 -0.157193 2 6 0 0.109764 1.406615 -0.194520 3 6 0 0.109785 -1.406613 0.194527 4 6 0 1.260237 -0.715465 0.157167 5 1 0 2.223300 1.175579 -0.362644 6 1 0 0.078182 2.471862 -0.409106 7 1 0 0.078220 -2.471858 0.409125 8 1 0 2.223323 -1.175553 0.362593 9 6 0 -1.213879 -0.763385 -0.105249 10 1 0 -2.009739 -1.220035 0.516938 11 1 0 -1.481891 -0.994380 -1.158422 12 6 0 -1.213888 0.763370 0.105275 13 1 0 -1.481895 0.994365 1.158448 14 1 0 -2.009760 1.220007 -0.516908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342618 0.000000 3 C 2.439363 2.840001 0.000000 4 C 1.465067 2.439363 1.342618 0.000000 5 H 1.086929 2.132763 3.383060 2.184888 0.000000 6 H 2.132033 1.087105 3.925295 3.446298 2.506799 7 H 3.446298 3.925294 1.087104 2.132033 4.301254 8 H 2.184888 3.383060 2.132763 1.086929 2.460444 9 C 2.882868 2.543403 1.501897 2.488455 3.954748 10 H 3.859188 3.449312 2.152009 3.328179 4.942798 11 H 3.383087 3.037638 2.129282 3.054151 4.366969 12 C 2.488457 1.501897 2.543403 2.882870 3.493297 13 H 3.054163 2.129284 3.037644 3.383101 4.009367 14 H 3.328174 2.152008 3.449310 3.859185 4.236103 6 7 8 9 10 6 H 0.000000 7 H 5.010975 0.000000 8 H 4.301253 2.506799 0.000000 9 C 3.496938 2.202948 3.493296 0.000000 10 H 4.341322 2.436855 4.236109 1.108620 0.000000 11 H 3.874292 2.659717 4.009354 1.111019 1.770981 12 C 2.202948 3.496937 3.954750 1.541201 2.176405 13 H 2.659711 3.874293 4.366986 2.181387 2.365105 14 H 2.436856 4.341320 4.942795 2.176404 2.650026 11 12 13 14 11 H 0.000000 12 C 2.181385 0.000000 13 H 3.053358 1.111018 0.000000 14 H 2.365099 1.108621 1.770981 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271738 0.727944 -0.082037 2 6 0 0.121271 1.419211 -0.047405 3 6 0 0.121313 -1.419207 0.047412 4 6 0 1.271760 -0.727907 0.082034 5 1 0 2.234811 1.206898 -0.238591 6 1 0 0.089683 2.500982 -0.150216 7 1 0 0.089756 -2.500978 0.150234 8 1 0 2.234848 -1.206832 0.238583 9 6 0 -1.202353 -0.748338 -0.183963 10 1 0 -1.998216 -1.267133 0.387434 11 1 0 -1.470354 -0.868724 -1.255432 12 6 0 -1.202377 0.748303 0.183961 13 1 0 -1.470395 0.868685 1.255425 14 1 0 -1.998248 1.267073 -0.387448 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0809988 5.0058315 2.6447416 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8904500934 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6min2cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002307 0.000000 -0.000002 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.310667435346E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0016 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 -0.000610794 -0.000192118 -0.000209442 2 6 0.000420006 -0.000129990 0.000606393 3 6 0.000419676 0.000129851 -0.000606522 4 6 -0.000610465 0.000192410 0.000209468 5 1 0.000112985 0.000110284 0.000372106 6 1 -0.000114849 -0.000185802 -0.000315742 7 1 -0.000114883 0.000185666 0.000315645 8 1 0.000113052 -0.000110289 -0.000371930 9 6 -0.000246299 -0.000005280 0.000980365 10 1 0.000273069 0.000251125 -0.000334371 11 1 0.000165804 -0.000096423 -0.000315455 12 6 -0.000246390 0.000005363 -0.000981000 13 1 0.000165881 0.000096347 0.000315815 14 1 0.000273207 -0.000251145 0.000334671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981000 RMS 0.000360805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522127 RMS 0.000172763 Search for a local minimum. Step number 8 out of a maximum of 81 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 6 7 8 DE= -7.18D-05 DEPred=-1.30D-05 R= 5.52D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 1.5450D+00 1.1041D+00 Trust test= 5.52D+00 RLast= 3.68D-01 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00073 0.01136 0.01335 0.01353 0.01844 Eigenvalues --- 0.02113 0.02555 0.03594 0.04211 0.05427 Eigenvalues --- 0.05836 0.09560 0.09565 0.09984 0.12208 Eigenvalues --- 0.15984 0.15989 0.16000 0.16043 0.21017 Eigenvalues --- 0.21059 0.21998 0.27881 0.31214 0.32295 Eigenvalues --- 0.32514 0.32514 0.33319 0.33623 0.34939 Eigenvalues --- 0.34954 0.35060 0.35134 0.36628 0.43634 Eigenvalues --- 0.72368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.98210514D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32014 -0.84850 0.12689 0.28971 0.11176 Iteration 1 RMS(Cart)= 0.00774331 RMS(Int)= 0.00027915 Iteration 2 RMS(Cart)= 0.00004707 RMS(Int)= 0.00027641 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53718 -0.00052 -0.00109 0.00043 -0.00079 2.53639 R2 2.76858 -0.00031 -0.00076 -0.00002 -0.00100 2.76758 R3 2.05400 0.00008 0.00040 0.00006 0.00047 2.05446 R4 2.05433 -0.00012 -0.00005 -0.00018 -0.00023 2.05410 R5 2.83817 -0.00027 -0.00029 -0.00026 -0.00047 2.83771 R6 2.53718 -0.00052 -0.00109 0.00043 -0.00079 2.53639 R7 2.05433 -0.00012 -0.00005 -0.00018 -0.00023 2.05410 R8 2.83817 -0.00027 -0.00029 -0.00026 -0.00047 2.83771 R9 2.05400 0.00008 0.00040 0.00006 0.00047 2.05446 R10 2.09499 -0.00049 -0.00098 -0.00093 -0.00192 2.09307 R11 2.09952 0.00028 0.00120 0.00030 0.00149 2.10102 R12 2.91245 -0.00030 -0.00063 -0.00031 -0.00069 2.91176 R13 2.09952 0.00028 0.00120 0.00030 0.00150 2.10102 R14 2.09499 -0.00049 -0.00098 -0.00093 -0.00192 2.09307 A1 2.10453 0.00006 0.00060 -0.00010 0.00085 2.10538 A2 2.13658 -0.00002 -0.00026 0.00003 -0.00038 2.13620 A3 2.04204 -0.00004 -0.00035 0.00007 -0.00043 2.04160 A4 2.13507 0.00010 0.00027 0.00049 0.00044 2.13551 A5 2.12841 -0.00003 0.00041 -0.00024 0.00082 2.12924 A6 2.01914 -0.00007 -0.00062 -0.00020 -0.00113 2.01801 A7 2.13507 0.00010 0.00027 0.00049 0.00044 2.13551 A8 2.12841 -0.00003 0.00041 -0.00024 0.00083 2.12924 A9 2.01914 -0.00007 -0.00062 -0.00020 -0.00113 2.01801 A10 2.10453 0.00006 0.00060 -0.00010 0.00085 2.10538 A11 2.04204 -0.00004 -0.00036 0.00007 -0.00043 2.04160 A12 2.13659 -0.00002 -0.00026 0.00003 -0.00038 2.13620 A13 1.92225 0.00010 0.00261 -0.00013 0.00215 1.92439 A14 1.88890 -0.00016 -0.00355 -0.00039 -0.00428 1.88462 A15 1.97905 0.00001 0.00080 0.00006 0.00196 1.98100 A16 1.84750 0.00003 -0.00004 0.00043 0.00055 1.84805 A17 1.90856 -0.00004 -0.00007 0.00081 0.00036 1.90892 A18 1.91288 0.00006 0.00013 -0.00077 -0.00089 1.91199 A19 1.97904 0.00001 0.00080 0.00006 0.00196 1.98100 A20 1.88890 -0.00016 -0.00355 -0.00039 -0.00428 1.88462 A21 1.92224 0.00010 0.00262 -0.00013 0.00215 1.92439 A22 1.91288 0.00006 0.00013 -0.00077 -0.00089 1.91199 A23 1.90856 -0.00004 -0.00007 0.00081 0.00036 1.90892 A24 1.84750 0.00003 -0.00004 0.00043 0.00055 1.84805 D1 3.12435 0.00018 0.01111 -0.00003 0.01099 3.13534 D2 0.02040 0.00004 0.00774 -0.00153 0.00618 0.02658 D3 -0.02627 0.00024 0.01652 0.00086 0.01734 -0.00893 D4 -3.13022 0.00010 0.01314 -0.00064 0.01253 -3.11769 D5 0.19379 -0.00010 -0.01585 0.00234 -0.01345 0.18035 D6 -2.93925 -0.00016 -0.02099 0.00151 -0.01946 -2.95871 D7 -2.93925 -0.00016 -0.02098 0.00150 -0.01946 -2.95871 D8 0.21089 -0.00021 -0.02612 0.00067 -0.02548 0.18542 D9 -0.40354 0.00009 0.00712 -0.00004 0.00692 -0.39662 D10 1.72259 0.00005 0.00522 -0.00126 0.00401 1.72660 D11 -2.54853 0.00006 0.00464 -0.00104 0.00342 -2.54512 D12 2.77334 -0.00005 0.00396 -0.00145 0.00239 2.77573 D13 -1.38371 -0.00008 0.00206 -0.00268 -0.00051 -1.38422 D14 0.62835 -0.00008 0.00147 -0.00245 -0.00111 0.62724 D15 3.12436 0.00018 0.01110 -0.00003 0.01098 3.13534 D16 -0.02626 0.00024 0.01651 0.00085 0.01733 -0.00893 D17 0.02041 0.00004 0.00773 -0.00153 0.00617 0.02658 D18 -3.13021 0.00010 0.01314 -0.00065 0.01252 -3.11769 D19 -2.54856 0.00006 0.00465 -0.00103 0.00344 -2.54512 D20 1.72257 0.00005 0.00524 -0.00125 0.00404 1.72660 D21 -0.40356 0.00009 0.00714 -0.00003 0.00693 -0.39662 D22 0.62833 -0.00008 0.00149 -0.00246 -0.00110 0.62723 D23 -1.38373 -0.00008 0.00208 -0.00268 -0.00050 -1.38423 D24 2.77333 -0.00005 0.00397 -0.00146 0.00240 2.77573 D25 0.56588 -0.00014 -0.01406 0.00092 -0.01307 0.55281 D26 -1.54681 0.00001 -0.01013 0.00194 -0.00826 -1.55507 D27 2.71840 -0.00004 -0.01012 0.00140 -0.00862 2.70978 D28 2.71841 -0.00004 -0.01013 0.00140 -0.00862 2.70978 D29 0.60572 0.00012 -0.00620 0.00242 -0.00382 0.60190 D30 -1.41226 0.00006 -0.00619 0.00188 -0.00418 -1.41643 D31 -1.54680 0.00001 -0.01014 0.00194 -0.00826 -1.55507 D32 2.62369 0.00017 -0.00621 0.00296 -0.00345 2.62024 D33 0.60572 0.00012 -0.00620 0.00242 -0.00382 0.60190 Item Value Threshold Converged? Maximum Force 0.000522 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.037351 0.001800 NO RMS Displacement 0.007742 0.001200 NO Predicted change in Energy=-2.924461D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260374 0.716231 -0.152468 2 6 0 0.110122 1.406715 -0.193103 3 6 0 0.110144 -1.406714 0.193102 4 6 0 1.260386 -0.716215 0.152445 5 1 0 2.225102 1.179907 -0.342878 6 1 0 0.078009 2.471186 -0.410823 7 1 0 0.078047 -2.471184 0.410827 8 1 0 2.225123 -1.179878 0.342841 9 6 0 -1.214665 -0.763781 -0.100960 10 1 0 -2.008278 -1.217107 0.524713 11 1 0 -1.484707 -0.999921 -1.153308 12 6 0 -1.214673 0.763766 0.100984 13 1 0 -1.484699 0.999903 1.153336 14 1 0 -2.008303 1.217082 -0.524675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342199 0.000000 3 C 2.439128 2.839813 0.000000 4 C 1.464539 2.439128 1.342199 0.000000 5 H 1.087176 2.132373 3.383923 2.184331 0.000000 6 H 2.131807 1.086982 3.924776 3.445985 2.506398 7 H 3.445985 3.924776 1.086982 2.131807 4.302137 8 H 2.184331 3.383922 2.132373 1.087176 2.457396 9 C 2.884252 2.544525 1.501651 2.488444 3.958339 10 H 3.857519 3.447800 2.152586 3.327708 4.941649 11 H 3.388559 3.042593 2.126464 3.053034 4.378485 12 C 2.488444 1.501651 2.544525 2.884252 3.493171 13 H 3.053035 2.126464 3.042594 3.388560 4.004208 14 H 3.327708 2.152586 3.447800 3.857519 4.237470 6 7 8 9 10 6 H 0.000000 7 H 5.010202 0.000000 8 H 4.302136 2.506398 0.000000 9 C 3.497432 2.201876 3.493171 0.000000 10 H 4.339507 2.436890 4.237470 1.107607 0.000000 11 H 3.878395 2.655811 4.004208 1.111810 1.771172 12 C 2.201876 3.497431 3.958338 1.540837 2.175594 13 H 2.655809 3.878394 4.378485 2.181000 2.363141 14 H 2.436890 4.339507 4.941649 2.175594 2.650753 11 12 13 14 11 H 0.000000 12 C 2.180999 0.000000 13 H 3.052852 1.111809 0.000000 14 H 2.363141 1.107607 1.771172 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271962 0.728099 -0.078038 2 6 0 0.121715 1.419112 -0.047502 3 6 0 0.121714 -1.419112 0.047502 4 6 0 1.271961 -0.728100 0.078038 5 1 0 2.236695 1.208881 -0.219777 6 1 0 0.089610 2.500322 -0.154665 7 1 0 0.089608 -2.500322 0.154670 8 1 0 2.236693 -1.208883 0.219779 9 6 0 -1.203088 -0.749350 -0.178936 10 1 0 -1.996710 -1.264575 0.396825 11 1 0 -1.473122 -0.876081 -1.249983 12 6 0 -1.203087 0.749351 0.178936 13 1 0 -1.473122 0.876083 1.249982 14 1 0 -1.996708 1.264577 -0.396826 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0827100 5.0062398 2.6429338 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8941003903 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6min2cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000356 0.000000 0.000008 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.310486431260E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0016 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 -0.000010278 -0.000030684 -0.000011724 2 6 -0.000006915 0.000021604 -0.000041997 3 6 -0.000006831 -0.000021356 0.000042342 4 6 -0.000010364 0.000030586 0.000011817 5 1 0.000012880 0.000028411 0.000003899 6 1 -0.000015554 0.000001984 -0.000010673 7 1 -0.000015539 -0.000002022 0.000010508 8 1 0.000012869 -0.000028447 -0.000004018 9 6 -0.000021859 0.000061485 0.000080558 10 1 0.000039946 0.000030687 -0.000061850 11 1 0.000001777 -0.000023464 -0.000102460 12 6 -0.000021926 -0.000061520 -0.000080903 13 1 0.000001787 0.000023473 0.000102576 14 1 0.000040009 -0.000030738 0.000061925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102576 RMS 0.000039661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101642 RMS 0.000025746 Search for a local minimum. Step number 9 out of a maximum of 81 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 6 7 8 9 DE= -1.81D-05 DEPred=-2.92D-06 R= 6.19D+00 TightC=F SS= 1.41D+00 RLast= 5.98D-02 DXNew= 1.8568D+00 1.7945D-01 Trust test= 6.19D+00 RLast= 5.98D-02 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00077 0.01018 0.01136 0.01354 0.01751 Eigenvalues --- 0.01844 0.02471 0.03583 0.03775 0.05427 Eigenvalues --- 0.05754 0.09505 0.09577 0.09702 0.12222 Eigenvalues --- 0.15892 0.15992 0.16000 0.16040 0.21040 Eigenvalues --- 0.21091 0.21999 0.27861 0.31222 0.31500 Eigenvalues --- 0.32321 0.32514 0.32514 0.33493 0.34953 Eigenvalues --- 0.34954 0.35019 0.35060 0.36670 0.43642 Eigenvalues --- 0.70731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.44107801D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15881 0.03129 0.07081 -0.25320 -0.00771 Iteration 1 RMS(Cart)= 0.01340376 RMS(Int)= 0.00016280 Iteration 2 RMS(Cart)= 0.00011050 RMS(Int)= 0.00013634 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53639 0.00001 0.00016 0.00002 0.00025 2.53664 R2 2.76758 0.00002 0.00036 0.00013 0.00061 2.76819 R3 2.05446 0.00002 -0.00013 0.00009 -0.00004 2.05443 R4 2.05410 0.00000 -0.00035 0.00005 -0.00030 2.05380 R5 2.83771 -0.00001 0.00027 0.00008 0.00030 2.83801 R6 2.53639 0.00001 0.00016 0.00002 0.00025 2.53664 R7 2.05410 0.00000 -0.00035 0.00005 -0.00030 2.05380 R8 2.83771 -0.00001 0.00027 0.00008 0.00030 2.83801 R9 2.05446 0.00002 -0.00013 0.00009 -0.00004 2.05443 R10 2.09307 -0.00008 -0.00032 -0.00031 -0.00063 2.09245 R11 2.10102 0.00010 -0.00015 0.00049 0.00034 2.10135 R12 2.91176 -0.00006 -0.00028 -0.00021 -0.00062 2.91114 R13 2.10102 0.00010 -0.00015 0.00049 0.00034 2.10135 R14 2.09307 -0.00008 -0.00031 -0.00031 -0.00063 2.09245 A1 2.10538 -0.00001 -0.00046 -0.00008 -0.00067 2.10470 A2 2.13620 -0.00002 0.00041 -0.00011 0.00036 2.13656 A3 2.04160 0.00002 0.00005 0.00019 0.00031 2.04192 A4 2.13551 0.00002 0.00065 0.00023 0.00104 2.13654 A5 2.12924 -0.00001 -0.00210 -0.00006 -0.00246 2.12678 A6 2.01801 -0.00001 0.00140 -0.00016 0.00139 2.01941 A7 2.13551 0.00002 0.00065 0.00023 0.00104 2.13654 A8 2.12924 -0.00001 -0.00210 -0.00006 -0.00246 2.12678 A9 2.01801 -0.00001 0.00140 -0.00016 0.00139 2.01941 A10 2.10538 -0.00001 -0.00046 -0.00008 -0.00067 2.10470 A11 2.04160 0.00002 0.00005 0.00019 0.00031 2.04192 A12 2.13620 -0.00002 0.00041 -0.00011 0.00036 2.13656 A13 1.92439 -0.00001 0.00206 -0.00007 0.00217 1.92657 A14 1.88462 0.00000 -0.00004 0.00004 0.00016 1.88478 A15 1.98100 0.00001 -0.00326 -0.00008 -0.00390 1.97710 A16 1.84805 0.00000 0.00047 0.00002 0.00041 1.84846 A17 1.90892 -0.00001 0.00069 -0.00002 0.00089 1.90981 A18 1.91199 0.00001 0.00032 0.00012 0.00054 1.91253 A19 1.98100 0.00001 -0.00326 -0.00008 -0.00390 1.97710 A20 1.88462 0.00000 -0.00004 0.00004 0.00016 1.88478 A21 1.92439 -0.00001 0.00206 -0.00007 0.00218 1.92657 A22 1.91199 0.00001 0.00033 0.00012 0.00054 1.91253 A23 1.90892 -0.00001 0.00069 -0.00002 0.00089 1.90981 A24 1.84805 0.00000 0.00047 0.00002 0.00041 1.84846 D1 3.13534 -0.00001 0.00032 -0.00003 0.00034 3.13568 D2 0.02658 0.00000 0.00206 -0.00069 0.00138 0.02796 D3 -0.00893 0.00000 0.00012 0.00026 0.00039 -0.00854 D4 -3.11769 0.00001 0.00186 -0.00040 0.00144 -3.11625 D5 0.18035 0.00001 0.00764 0.00120 0.00880 0.18914 D6 -2.95871 0.00000 0.00783 0.00092 0.00874 -2.94997 D7 -2.95871 0.00000 0.00783 0.00093 0.00874 -2.94997 D8 0.18542 -0.00001 0.00802 0.00065 0.00869 0.19410 D9 -0.39662 -0.00002 -0.01930 -0.00030 -0.01952 -0.41614 D10 1.72660 0.00000 -0.02107 -0.00017 -0.02125 1.70536 D11 -2.54512 -0.00001 -0.01944 -0.00017 -0.01950 -2.56462 D12 2.77573 -0.00002 -0.01766 -0.00092 -0.01854 2.75719 D13 -1.38422 0.00000 -0.01943 -0.00080 -0.02027 -1.40450 D14 0.62724 -0.00001 -0.01780 -0.00079 -0.01853 0.60871 D15 3.13534 -0.00001 0.00032 -0.00003 0.00033 3.13567 D16 -0.00893 0.00000 0.00012 0.00026 0.00039 -0.00854 D17 0.02658 0.00000 0.00206 -0.00068 0.00138 0.02797 D18 -3.11769 0.00001 0.00186 -0.00039 0.00145 -3.11624 D19 -2.54512 -0.00001 -0.01944 -0.00017 -0.01951 -2.56463 D20 1.72660 0.00000 -0.02107 -0.00018 -0.02125 1.70535 D21 -0.39662 -0.00002 -0.01930 -0.00030 -0.01952 -0.41614 D22 0.62723 0.00000 -0.01781 -0.00078 -0.01852 0.60871 D23 -1.38423 0.00000 -0.01943 -0.00079 -0.02026 -1.40450 D24 2.77573 -0.00002 -0.01766 -0.00091 -0.01853 2.75720 D25 0.55281 0.00004 0.02666 0.00077 0.02741 0.58022 D26 -1.55507 0.00002 0.02870 0.00069 0.02943 -1.52563 D27 2.70978 0.00002 0.02757 0.00062 0.02814 2.73792 D28 2.70978 0.00002 0.02757 0.00062 0.02814 2.73792 D29 0.60190 0.00001 0.02961 0.00054 0.03016 0.63207 D30 -1.41643 0.00001 0.02847 0.00046 0.02886 -1.38757 D31 -1.55507 0.00002 0.02870 0.00069 0.02943 -1.52563 D32 2.62024 0.00001 0.03074 0.00062 0.03146 2.65170 D33 0.60190 0.00001 0.02961 0.00054 0.03016 0.63207 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.045036 0.001800 NO RMS Displacement 0.013423 0.001200 NO Predicted change in Energy=-2.592519D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258584 0.715203 -0.157977 2 6 0 0.108230 1.405764 -0.198747 3 6 0 0.108251 -1.405762 0.198750 4 6 0 1.258596 -0.715186 0.157957 5 1 0 2.222742 1.176795 -0.356070 6 1 0 0.074280 2.468326 -0.424556 7 1 0 0.074319 -2.468325 0.424558 8 1 0 2.222763 -1.176767 0.356029 9 6 0 -1.213652 -0.762594 -0.108400 10 1 0 -2.016499 -1.221149 0.500880 11 1 0 -1.467727 -0.988476 -1.167144 12 6 0 -1.213660 0.762580 0.108423 13 1 0 -1.467721 0.988459 1.167172 14 1 0 -2.016523 1.221123 -0.500844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342331 0.000000 3 C 2.439059 2.839486 0.000000 4 C 1.464864 2.439059 1.342331 0.000000 5 H 1.087156 2.132683 3.383562 2.184810 0.000000 6 H 2.132389 1.086822 3.924057 3.446256 2.507715 7 H 3.446256 3.924057 1.086822 2.132389 4.302557 8 H 2.184810 3.383563 2.132683 1.087156 2.458931 9 C 2.880676 2.541124 1.501809 2.487007 3.953653 10 H 3.861310 3.450307 2.154049 3.331642 4.945266 11 H 3.369527 3.025527 2.126852 3.043586 4.354974 12 C 2.487007 1.501809 2.541124 2.880676 3.492303 13 H 3.043588 2.126852 3.025528 3.369529 3.996905 14 H 3.331642 2.154049 3.450307 3.861310 4.241967 6 7 8 9 10 6 H 0.000000 7 H 5.009144 0.000000 8 H 4.302558 2.507714 0.000000 9 C 3.492502 2.202823 3.492303 0.000000 10 H 4.340509 2.435733 4.241969 1.107275 0.000000 11 H 3.857293 2.664840 3.996902 1.111988 1.771325 12 C 2.202823 3.492503 3.953654 1.540509 2.175718 13 H 2.664840 3.857294 4.354978 2.181243 2.372228 14 H 2.435732 4.340509 4.945266 2.175718 2.639724 11 12 13 14 11 H 0.000000 12 C 2.181243 0.000000 13 H 3.058971 1.111988 0.000000 14 H 2.372227 1.107275 1.771325 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.270776 0.727858 -0.081766 2 6 0 0.120424 1.418877 -0.049591 3 6 0 0.120433 -1.418876 0.049593 4 6 0 1.270780 -0.727850 0.081766 5 1 0 2.234936 1.207742 -0.230135 6 1 0 0.086479 2.499312 -0.162238 7 1 0 0.086495 -2.499312 0.162238 8 1 0 2.234945 -1.207728 0.230132 9 6 0 -1.201465 -0.746932 -0.188123 10 1 0 -2.004319 -1.267101 0.369468 11 1 0 -1.455532 -0.860052 -1.264771 12 6 0 -1.201470 0.746925 0.188122 13 1 0 -1.455540 0.860044 1.264769 14 1 0 -2.004327 1.267088 -0.369471 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0839174 5.0104550 2.6485091 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9235234739 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6min2cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000754 0.000000 -0.000002 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.310470872313E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0016 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 -0.000002646 -0.000033949 0.000006215 2 6 0.000073519 0.000041780 0.000043936 3 6 0.000073488 -0.000041855 -0.000044272 4 6 -0.000002503 0.000033984 -0.000006260 5 1 -0.000006573 -0.000001034 -0.000006613 6 1 -0.000000484 -0.000006489 0.000001258 7 1 -0.000000509 0.000006482 -0.000001142 8 1 -0.000006585 0.000001060 0.000006739 9 6 -0.000074429 -0.000017616 0.000116026 10 1 0.000023793 -0.000007523 -0.000002693 11 1 -0.000013241 -0.000003518 -0.000026277 12 6 -0.000074428 0.000017661 -0.000116007 13 1 -0.000013251 0.000003496 0.000026349 14 1 0.000023849 0.000007521 0.000002741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116026 RMS 0.000038576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058747 RMS 0.000016428 Search for a local minimum. Step number 10 out of a maximum of 81 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 7 8 9 10 DE= -1.56D-06 DEPred=-2.59D-06 R= 6.00D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 1.8568D+00 3.3821D-01 Trust test= 6.00D-01 RLast= 1.13D-01 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.01001 0.01138 0.01355 0.01738 Eigenvalues --- 0.01844 0.02471 0.03602 0.03798 0.05432 Eigenvalues --- 0.05765 0.09463 0.09543 0.09707 0.12191 Eigenvalues --- 0.15874 0.15991 0.16000 0.16037 0.20971 Eigenvalues --- 0.21007 0.21999 0.27864 0.31112 0.31211 Eigenvalues --- 0.32322 0.32514 0.32514 0.33600 0.34951 Eigenvalues --- 0.34954 0.35028 0.35060 0.36687 0.43627 Eigenvalues --- 0.70737 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.00214368D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76307 0.20353 -0.00932 -0.04925 0.09197 Iteration 1 RMS(Cart)= 0.00672633 RMS(Int)= 0.00005171 Iteration 2 RMS(Cart)= 0.00002732 RMS(Int)= 0.00004686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53664 0.00000 -0.00012 -0.00001 -0.00014 2.53649 R2 2.76819 -0.00002 -0.00025 -0.00006 -0.00036 2.76783 R3 2.05443 -0.00001 0.00005 -0.00001 0.00004 2.05447 R4 2.05380 -0.00001 0.00016 -0.00002 0.00014 2.05394 R5 2.83801 0.00006 -0.00013 0.00009 -0.00003 2.83798 R6 2.53664 0.00000 -0.00012 -0.00001 -0.00014 2.53649 R7 2.05380 -0.00001 0.00016 -0.00002 0.00014 2.05393 R8 2.83801 0.00006 -0.00013 0.00009 -0.00003 2.83798 R9 2.05443 -0.00001 0.00005 -0.00001 0.00004 2.05447 R10 2.09245 -0.00002 0.00020 -0.00007 0.00013 2.09258 R11 2.10135 0.00003 -0.00001 0.00008 0.00007 2.10142 R12 2.91114 0.00004 0.00022 0.00006 0.00033 2.91147 R13 2.10135 0.00003 -0.00001 0.00008 0.00007 2.10142 R14 2.09245 -0.00002 0.00020 -0.00007 0.00013 2.09258 A1 2.10470 0.00002 0.00030 0.00004 0.00038 2.10509 A2 2.13656 -0.00001 -0.00020 -0.00005 -0.00028 2.13628 A3 2.04192 0.00000 -0.00010 0.00001 -0.00011 2.04181 A4 2.13654 0.00000 -0.00042 0.00001 -0.00045 2.13609 A5 2.12678 0.00000 0.00116 -0.00003 0.00123 2.12801 A6 2.01941 0.00000 -0.00072 0.00001 -0.00076 2.01865 A7 2.13654 0.00000 -0.00042 0.00001 -0.00045 2.13609 A8 2.12678 0.00000 0.00116 -0.00003 0.00123 2.12801 A9 2.01941 0.00000 -0.00072 0.00001 -0.00076 2.01865 A10 2.10470 0.00002 0.00030 0.00004 0.00038 2.10509 A11 2.04192 0.00000 -0.00010 0.00001 -0.00011 2.04181 A12 2.13656 -0.00001 -0.00020 -0.00005 -0.00028 2.13628 A13 1.92657 0.00000 -0.00101 0.00000 -0.00107 1.92550 A14 1.88478 -0.00001 -0.00011 -0.00009 -0.00026 1.88452 A15 1.97710 -0.00001 0.00182 0.00000 0.00202 1.97912 A16 1.84846 0.00000 -0.00022 0.00001 -0.00019 1.84828 A17 1.90981 0.00002 -0.00039 0.00016 -0.00030 1.90951 A18 1.91253 -0.00001 -0.00023 -0.00009 -0.00035 1.91217 A19 1.97710 -0.00001 0.00182 0.00000 0.00202 1.97912 A20 1.88478 -0.00001 -0.00011 -0.00009 -0.00026 1.88452 A21 1.92657 0.00000 -0.00101 0.00000 -0.00107 1.92550 A22 1.91253 -0.00001 -0.00023 -0.00009 -0.00035 1.91217 A23 1.90981 0.00002 -0.00039 0.00016 -0.00030 1.90951 A24 1.84846 0.00000 -0.00022 0.00001 -0.00019 1.84828 D1 3.13568 0.00000 0.00014 -0.00013 0.00000 3.13568 D2 0.02796 0.00000 -0.00070 -0.00008 -0.00078 0.02718 D3 -0.00854 0.00000 0.00021 -0.00013 0.00007 -0.00846 D4 -3.11625 -0.00001 -0.00063 -0.00008 -0.00071 -3.11695 D5 0.18914 0.00000 -0.00449 0.00009 -0.00439 0.18475 D6 -2.94997 0.00000 -0.00455 0.00009 -0.00446 -2.95443 D7 -2.94997 0.00000 -0.00455 0.00009 -0.00446 -2.95443 D8 0.19410 0.00000 -0.00462 0.00009 -0.00453 0.18958 D9 -0.41614 0.00002 0.00994 0.00007 0.00998 -0.40616 D10 1.70536 0.00000 0.01077 -0.00011 0.01066 1.71601 D11 -2.56462 0.00000 0.00991 -0.00015 0.00972 -2.55490 D12 2.75719 0.00002 0.00915 0.00011 0.00925 2.76644 D13 -1.40450 0.00000 0.00997 -0.00007 0.00992 -1.39457 D14 0.60871 -0.00001 0.00911 -0.00011 0.00898 0.61770 D15 3.13567 0.00000 0.00015 -0.00012 0.00001 3.13568 D16 -0.00854 0.00000 0.00021 -0.00013 0.00007 -0.00846 D17 0.02797 0.00000 -0.00070 -0.00008 -0.00078 0.02718 D18 -3.11624 -0.00001 -0.00064 -0.00008 -0.00071 -3.11696 D19 -2.56463 0.00000 0.00991 -0.00015 0.00972 -2.55490 D20 1.70535 0.00000 0.01077 -0.00011 0.01066 1.71601 D21 -0.41614 0.00002 0.00994 0.00007 0.00999 -0.40616 D22 0.60871 -0.00001 0.00911 -0.00011 0.00898 0.61769 D23 -1.40450 0.00000 0.00997 -0.00007 0.00992 -1.39458 D24 2.75720 0.00002 0.00915 0.00011 0.00925 2.76644 D25 0.58022 -0.00004 -0.01394 -0.00006 -0.01399 0.56623 D26 -1.52563 -0.00002 -0.01487 0.00013 -0.01476 -1.54039 D27 2.73792 -0.00002 -0.01426 0.00007 -0.01417 2.72375 D28 2.73792 -0.00002 -0.01426 0.00007 -0.01417 2.72375 D29 0.63207 0.00000 -0.01519 0.00026 -0.01494 0.61713 D30 -1.38757 -0.00001 -0.01457 0.00020 -0.01434 -1.40191 D31 -1.52563 -0.00002 -0.01487 0.00013 -0.01476 -1.54039 D32 2.65170 0.00000 -0.01580 0.00031 -0.01553 2.63617 D33 0.63207 0.00000 -0.01519 0.00026 -0.01494 0.61713 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.022550 0.001800 NO RMS Displacement 0.006725 0.001200 NO Predicted change in Energy=-8.908345D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259487 0.715714 -0.155197 2 6 0 0.109222 1.406282 -0.195888 3 6 0 0.109244 -1.406280 0.195888 4 6 0 1.259498 -0.715697 0.155176 5 1 0 2.223927 1.178438 -0.349360 6 1 0 0.076159 2.469774 -0.417772 7 1 0 0.076197 -2.469773 0.417774 8 1 0 2.223949 -1.178409 0.349323 9 6 0 -1.214221 -0.763213 -0.104594 10 1 0 -2.012393 -1.219223 0.512813 11 1 0 -1.476223 -0.994287 -1.160321 12 6 0 -1.214229 0.763198 0.104617 13 1 0 -1.476215 0.994268 1.160349 14 1 0 -2.012418 1.219198 -0.512776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342255 0.000000 3 C 2.439093 2.839717 0.000000 4 C 1.464674 2.439093 1.342255 0.000000 5 H 1.087179 2.132474 3.383777 2.184589 0.000000 6 H 2.132121 1.086896 3.924471 3.446127 2.507018 7 H 3.446127 3.924470 1.086896 2.132121 4.302404 8 H 2.184589 3.383777 2.132474 1.087179 2.458228 9 C 2.882536 2.542940 1.501793 2.487775 3.956107 10 H 3.859458 3.449172 2.153318 3.329672 4.943535 11 H 3.379124 3.034221 2.126675 3.048330 4.366864 12 C 2.487775 1.501793 2.542940 2.882536 3.492769 13 H 3.048330 2.126675 3.034221 3.379124 4.000524 14 H 3.329672 2.153317 3.449172 3.859458 4.239692 6 7 8 9 10 6 H 0.000000 7 H 5.009717 0.000000 8 H 4.302404 2.507019 0.000000 9 C 3.495049 2.202360 3.492769 0.000000 10 H 4.340131 2.436210 4.239692 1.107346 0.000000 11 H 3.867943 2.660348 4.000524 1.112026 1.771286 12 C 2.202360 3.495049 3.956107 1.540682 2.175703 13 H 2.660347 3.867943 4.366864 2.181161 2.367770 14 H 2.436210 4.340131 4.943534 2.175703 2.645322 11 12 13 14 11 H 0.000000 12 C 2.181161 0.000000 13 H 3.056119 1.112025 0.000000 14 H 2.367769 1.107346 1.771286 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271379 0.727966 -0.079885 2 6 0 0.121120 1.419029 -0.048520 3 6 0 0.121119 -1.419029 0.048520 4 6 0 1.271379 -0.727968 0.079885 5 1 0 2.235825 1.208372 -0.224846 6 1 0 0.088066 2.499835 -0.158559 7 1 0 0.088063 -2.499835 0.158560 8 1 0 2.235824 -1.208374 0.224847 9 6 0 -1.202339 -0.748181 -0.183439 10 1 0 -2.000520 -1.265942 0.383169 11 1 0 -1.464333 -0.868164 -1.257480 12 6 0 -1.202338 0.748182 0.183439 13 1 0 -1.464332 0.868166 1.257480 14 1 0 -2.000518 1.265945 -0.383170 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0831508 5.0082147 2.6455939 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9076105195 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6min2cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000382 0.000000 0.000002 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.310462689013E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0016 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 0.000005758 -0.000010797 0.000001562 2 6 -0.000020834 0.000003412 -0.000018468 3 6 -0.000020821 -0.000003319 0.000018643 4 6 0.000005725 0.000010764 -0.000001533 5 1 0.000003393 0.000005396 -0.000002215 6 1 -0.000003783 0.000000041 0.000003418 7 1 -0.000003774 -0.000000062 -0.000003497 8 1 0.000003389 -0.000005408 0.000002162 9 6 0.000008144 0.000023863 0.000002846 10 1 0.000005733 0.000005607 -0.000009372 11 1 0.000001603 -0.000001780 -0.000011411 12 6 0.000008115 -0.000023881 -0.000002958 13 1 0.000001613 0.000001784 0.000011435 14 1 0.000005739 -0.000005619 0.000009387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023881 RMS 0.000009626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028849 RMS 0.000006213 Search for a local minimum. Step number 11 out of a maximum of 81 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 6 7 8 9 10 11 DE= -8.18D-07 DEPred=-8.91D-07 R= 9.19D-01 Trust test= 9.19D-01 RLast= 5.63D-02 DXMaxT set to 1.10D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.01023 0.01137 0.01354 0.01750 Eigenvalues --- 0.01844 0.02474 0.03592 0.03751 0.05429 Eigenvalues --- 0.05743 0.09482 0.09561 0.09687 0.12207 Eigenvalues --- 0.15813 0.15991 0.16000 0.16008 0.20979 Eigenvalues --- 0.21050 0.21999 0.27929 0.29834 0.31217 Eigenvalues --- 0.32350 0.32514 0.32514 0.33598 0.34951 Eigenvalues --- 0.34954 0.35033 0.35060 0.36670 0.43635 Eigenvalues --- 0.70753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.15767995D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97617 0.16914 -0.15048 -0.00614 0.01130 Iteration 1 RMS(Cart)= 0.00164618 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53649 0.00001 0.00004 0.00001 0.00005 2.53654 R2 2.76783 0.00000 0.00009 -0.00002 0.00006 2.76790 R3 2.05447 0.00001 0.00000 0.00000 0.00000 2.05447 R4 2.05394 0.00000 -0.00003 -0.00001 -0.00004 2.05389 R5 2.83798 -0.00001 0.00003 0.00000 0.00003 2.83801 R6 2.53649 0.00001 0.00004 0.00001 0.00005 2.53654 R7 2.05393 0.00000 -0.00003 -0.00001 -0.00004 2.05389 R8 2.83798 -0.00001 0.00003 0.00000 0.00003 2.83801 R9 2.05447 0.00001 0.00000 0.00000 0.00000 2.05447 R10 2.09258 -0.00001 -0.00008 -0.00001 -0.00009 2.09250 R11 2.10142 0.00001 0.00004 0.00000 0.00005 2.10147 R12 2.91147 -0.00003 -0.00009 -0.00005 -0.00013 2.91134 R13 2.10142 0.00001 0.00004 0.00000 0.00005 2.10147 R14 2.09258 -0.00001 -0.00008 -0.00001 -0.00009 2.09250 A1 2.10509 0.00000 -0.00009 0.00000 -0.00009 2.10500 A2 2.13628 0.00000 0.00005 -0.00001 0.00004 2.13632 A3 2.04181 0.00001 0.00005 0.00001 0.00005 2.04186 A4 2.13609 0.00001 0.00014 0.00001 0.00014 2.13623 A5 2.12801 0.00000 -0.00031 0.00000 -0.00031 2.12770 A6 2.01865 0.00000 0.00017 -0.00001 0.00016 2.01881 A7 2.13609 0.00001 0.00014 0.00001 0.00014 2.13623 A8 2.12801 0.00000 -0.00031 0.00000 -0.00031 2.12770 A9 2.01865 0.00000 0.00017 -0.00001 0.00016 2.01881 A10 2.10509 0.00000 -0.00009 0.00000 -0.00009 2.10500 A11 2.04181 0.00001 0.00005 0.00001 0.00005 2.04186 A12 2.13628 0.00000 0.00005 -0.00001 0.00004 2.13632 A13 1.92550 0.00000 0.00024 0.00001 0.00025 1.92575 A14 1.88452 0.00000 0.00005 -0.00002 0.00003 1.88455 A15 1.97912 0.00001 -0.00049 0.00001 -0.00047 1.97865 A16 1.84828 0.00000 0.00005 0.00000 0.00005 1.84833 A17 1.90951 0.00000 0.00011 0.00002 0.00012 1.90963 A18 1.91217 0.00000 0.00008 -0.00002 0.00005 1.91223 A19 1.97912 0.00001 -0.00049 0.00001 -0.00047 1.97865 A20 1.88452 0.00000 0.00005 -0.00002 0.00003 1.88455 A21 1.92550 0.00000 0.00024 0.00001 0.00025 1.92575 A22 1.91217 0.00000 0.00008 -0.00002 0.00005 1.91223 A23 1.90951 0.00000 0.00011 0.00002 0.00012 1.90963 A24 1.84828 0.00000 0.00005 0.00000 0.00005 1.84833 D1 3.13568 0.00000 -0.00006 -0.00002 -0.00007 3.13560 D2 0.02718 0.00000 0.00008 0.00004 0.00012 0.02731 D3 -0.00846 0.00000 -0.00004 -0.00006 -0.00010 -0.00856 D4 -3.11695 0.00000 0.00010 -0.00001 0.00009 -3.11686 D5 0.18475 0.00000 0.00120 -0.00007 0.00114 0.18589 D6 -2.95443 0.00000 0.00119 -0.00002 0.00116 -2.95327 D7 -2.95443 0.00000 0.00119 -0.00002 0.00116 -2.95327 D8 0.18958 0.00000 0.00117 0.00002 0.00119 0.19077 D9 -0.40616 -0.00001 -0.00238 0.00001 -0.00237 -0.40853 D10 1.71601 0.00000 -0.00256 -0.00002 -0.00259 1.71342 D11 -2.55490 0.00000 -0.00235 -0.00003 -0.00238 -2.55728 D12 2.76644 0.00000 -0.00225 0.00006 -0.00219 2.76425 D13 -1.39457 0.00000 -0.00243 0.00003 -0.00241 -1.39698 D14 0.61770 0.00000 -0.00222 0.00002 -0.00220 0.61550 D15 3.13568 0.00000 -0.00006 -0.00002 -0.00008 3.13560 D16 -0.00846 0.00000 -0.00004 -0.00006 -0.00010 -0.00856 D17 0.02718 0.00000 0.00008 0.00004 0.00012 0.02731 D18 -3.11696 0.00000 0.00010 -0.00001 0.00010 -3.11686 D19 -2.55490 0.00000 -0.00235 -0.00003 -0.00238 -2.55728 D20 1.71601 0.00000 -0.00256 -0.00002 -0.00259 1.71342 D21 -0.40616 -0.00001 -0.00238 0.00001 -0.00237 -0.40853 D22 0.61769 0.00000 -0.00222 0.00002 -0.00219 0.61550 D23 -1.39458 0.00000 -0.00243 0.00003 -0.00240 -1.39698 D24 2.76644 0.00000 -0.00225 0.00006 -0.00219 2.76425 D25 0.56623 0.00001 0.00339 -0.00003 0.00336 0.56959 D26 -1.54039 0.00001 0.00360 0.00000 0.00360 -1.53679 D27 2.72375 0.00001 0.00343 0.00000 0.00344 2.72719 D28 2.72375 0.00001 0.00343 0.00000 0.00344 2.72719 D29 0.61713 0.00000 0.00364 0.00004 0.00368 0.62081 D30 -1.40191 0.00000 0.00348 0.00004 0.00352 -1.39839 D31 -1.54039 0.00001 0.00360 0.00000 0.00360 -1.53679 D32 2.63617 0.00000 0.00381 0.00003 0.00384 2.64001 D33 0.61713 0.00000 0.00364 0.00004 0.00368 0.62081 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005498 0.001800 NO RMS Displacement 0.001646 0.001200 NO Predicted change in Energy=-1.058518D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259272 0.715580 -0.155894 2 6 0 0.108986 1.406161 -0.196589 3 6 0 0.109007 -1.406159 0.196589 4 6 0 1.259284 -0.715563 0.155873 5 1 0 2.223632 1.178044 -0.351075 6 1 0 0.075684 2.469431 -0.419390 7 1 0 0.075723 -2.469430 0.419391 8 1 0 2.223653 -1.178015 0.351036 9 6 0 -1.214090 -0.763054 -0.105497 10 1 0 -2.013380 -1.219707 0.509904 11 1 0 -1.474146 -0.992866 -1.162006 12 6 0 -1.214098 0.763039 0.105520 13 1 0 -1.474138 0.992848 1.162034 14 1 0 -2.013405 1.219682 -0.509867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342280 0.000000 3 C 2.439084 2.839672 0.000000 4 C 1.464708 2.439084 1.342280 0.000000 5 H 1.087179 2.132517 3.383737 2.184653 0.000000 6 H 2.132207 1.086873 3.924378 3.446161 2.507195 7 H 3.446161 3.924378 1.086873 2.132207 4.302464 8 H 2.184653 3.383737 2.132517 1.087179 2.458449 9 C 2.882085 2.542503 1.501808 2.487599 3.955515 10 H 3.859906 3.449457 2.153476 3.330139 4.943962 11 H 3.376777 3.032106 2.126727 3.047185 4.363945 12 C 2.487599 1.501808 2.542503 2.882086 3.492663 13 H 3.047186 2.126727 3.032106 3.376777 3.999662 14 H 3.330139 2.153476 3.449457 3.859906 4.240216 6 7 8 9 10 6 H 0.000000 7 H 5.009581 0.000000 8 H 4.302464 2.507195 0.000000 9 C 3.494426 2.202463 3.492663 0.000000 10 H 4.340221 2.436053 4.240216 1.107301 0.000000 11 H 3.865353 2.661419 3.999662 1.112050 1.771303 12 C 2.202463 3.494426 3.955515 1.540613 2.175698 13 H 2.661419 3.865353 4.363946 2.181158 2.368851 14 H 2.436053 4.340221 4.943962 2.175698 2.643965 11 12 13 14 11 H 0.000000 12 C 2.181158 0.000000 13 H 3.056832 1.112050 0.000000 14 H 2.368851 1.107301 1.771303 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271237 0.727932 -0.080358 2 6 0 0.120955 1.418998 -0.048773 3 6 0 0.120957 -1.418998 0.048774 4 6 0 1.271237 -0.727931 0.080358 5 1 0 2.235601 1.208233 -0.226203 6 1 0 0.087662 2.499714 -0.159399 7 1 0 0.087664 -2.499714 0.159399 8 1 0 2.235602 -1.208231 0.226203 9 6 0 -1.202134 -0.747871 -0.184561 10 1 0 -2.001433 -1.266246 0.379818 11 1 0 -1.462182 -0.866172 -1.259287 12 6 0 -1.202135 0.747869 0.184561 13 1 0 -1.462183 0.866170 1.259287 14 1 0 -2.001434 1.266244 -0.379818 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833432 5.0087432 2.6462951 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9114327123 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6min2cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000094 0.000000 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.310461585167E-01 A.U. after 9 cycles NFock= 8 Conv=0.33D-08 -V/T= 1.0016 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 -0.000001883 -0.000001496 0.000001368 2 6 0.000001493 0.000001673 -0.000002230 3 6 0.000001490 -0.000001680 0.000002180 4 6 -0.000001865 0.000001498 -0.000001373 5 1 0.000000164 0.000001014 -0.000000531 6 1 -0.000000433 -0.000000849 0.000000647 7 1 -0.000000436 0.000000847 -0.000000630 8 1 0.000000161 -0.000001009 0.000000551 9 6 0.000000457 0.000001564 0.000000932 10 1 0.000000259 -0.000000567 -0.000000739 11 1 -0.000000065 -0.000001479 -0.000002163 12 6 0.000000456 -0.000001560 -0.000000931 13 1 -0.000000065 0.000001476 0.000002173 14 1 0.000000265 0.000000567 0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002230 RMS 0.000001225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002385 RMS 0.000000686 Search for a local minimum. Step number 12 out of a maximum of 81 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 6 7 8 9 10 11 12 DE= -1.10D-07 DEPred=-1.06D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.37D-02 DXMaxT set to 1.10D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.01016 0.01137 0.01355 0.01741 Eigenvalues --- 0.01844 0.02480 0.03594 0.03742 0.05430 Eigenvalues --- 0.05735 0.09471 0.09557 0.09630 0.12203 Eigenvalues --- 0.15655 0.15987 0.15991 0.16000 0.20907 Eigenvalues --- 0.21040 0.21999 0.27609 0.28936 0.31215 Eigenvalues --- 0.32344 0.32514 0.32514 0.33727 0.34944 Eigenvalues --- 0.34954 0.35032 0.35060 0.36637 0.43633 Eigenvalues --- 0.70635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.97888336D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.97479 0.05329 -0.00164 -0.02760 0.00115 Iteration 1 RMS(Cart)= 0.00012870 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53654 0.00000 0.00000 0.00000 0.00000 2.53654 R2 2.76790 0.00000 0.00001 0.00000 0.00000 2.76790 R3 2.05447 0.00000 0.00000 0.00000 0.00000 2.05447 R4 2.05389 0.00000 0.00000 0.00000 -0.00001 2.05389 R5 2.83801 0.00000 0.00001 0.00000 0.00000 2.83801 R6 2.53654 0.00000 0.00000 0.00000 0.00000 2.53654 R7 2.05389 0.00000 0.00000 0.00000 -0.00001 2.05389 R8 2.83801 0.00000 0.00001 0.00000 0.00000 2.83801 R9 2.05447 0.00000 0.00000 0.00000 0.00000 2.05447 R10 2.09250 0.00000 -0.00001 0.00000 -0.00001 2.09249 R11 2.10147 0.00000 0.00001 0.00000 0.00001 2.10148 R12 2.91134 0.00000 0.00000 0.00000 0.00000 2.91134 R13 2.10147 0.00000 0.00001 0.00000 0.00001 2.10148 R14 2.09250 0.00000 -0.00001 0.00000 -0.00001 2.09249 A1 2.10500 0.00000 -0.00001 0.00000 0.00000 2.10499 A2 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A3 2.04186 0.00000 0.00000 0.00000 0.00001 2.04187 A4 2.13623 0.00000 0.00001 0.00000 0.00001 2.13625 A5 2.12770 0.00000 -0.00002 0.00000 -0.00003 2.12768 A6 2.01881 0.00000 0.00001 0.00000 0.00001 2.01882 A7 2.13623 0.00000 0.00001 0.00000 0.00001 2.13625 A8 2.12770 0.00000 -0.00002 0.00000 -0.00003 2.12768 A9 2.01881 0.00000 0.00001 0.00000 0.00001 2.01882 A10 2.10500 0.00000 -0.00001 0.00000 0.00000 2.10499 A11 2.04186 0.00000 0.00000 0.00000 0.00001 2.04187 A12 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A13 1.92575 0.00000 0.00002 0.00000 0.00002 1.92577 A14 1.88455 0.00000 0.00000 -0.00001 -0.00001 1.88455 A15 1.97865 0.00000 -0.00004 0.00000 -0.00004 1.97861 A16 1.84833 0.00000 0.00000 0.00000 0.00000 1.84833 A17 1.90963 0.00000 0.00001 0.00000 0.00002 1.90965 A18 1.91223 0.00000 0.00000 0.00001 0.00001 1.91224 A19 1.97865 0.00000 -0.00004 0.00000 -0.00004 1.97861 A20 1.88455 0.00000 0.00000 -0.00001 -0.00001 1.88455 A21 1.92575 0.00000 0.00002 0.00000 0.00002 1.92577 A22 1.91223 0.00000 0.00000 0.00001 0.00001 1.91224 A23 1.90963 0.00000 0.00001 0.00000 0.00002 1.90965 A24 1.84833 0.00000 0.00000 0.00000 0.00000 1.84833 D1 3.13560 0.00000 0.00000 -0.00001 -0.00001 3.13560 D2 0.02731 0.00000 0.00000 0.00001 0.00001 0.02732 D3 -0.00856 0.00000 0.00000 -0.00001 -0.00002 -0.00858 D4 -3.11686 0.00000 0.00000 0.00000 0.00001 -3.11686 D5 0.18589 0.00000 0.00010 -0.00001 0.00008 0.18597 D6 -2.95327 0.00000 0.00010 -0.00001 0.00009 -2.95317 D7 -2.95327 0.00000 0.00010 -0.00001 0.00009 -2.95317 D8 0.19077 0.00000 0.00010 0.00000 0.00010 0.19087 D9 -0.40853 0.00000 -0.00018 0.00000 -0.00019 -0.40872 D10 1.71342 0.00000 -0.00020 0.00000 -0.00020 1.71322 D11 -2.55728 0.00000 -0.00019 -0.00001 -0.00019 -2.55748 D12 2.76425 0.00000 -0.00018 0.00001 -0.00017 2.76409 D13 -1.39698 0.00000 -0.00020 0.00002 -0.00018 -1.39716 D14 0.61550 0.00000 -0.00018 0.00001 -0.00017 0.61533 D15 3.13560 0.00000 0.00000 0.00000 -0.00001 3.13560 D16 -0.00856 0.00000 0.00000 -0.00001 -0.00002 -0.00858 D17 0.02731 0.00000 0.00000 0.00001 0.00001 0.02732 D18 -3.11686 0.00000 0.00000 0.00000 0.00000 -3.11686 D19 -2.55728 0.00000 -0.00019 -0.00001 -0.00019 -2.55748 D20 1.71342 0.00000 -0.00020 0.00000 -0.00020 1.71322 D21 -0.40853 0.00000 -0.00018 0.00000 -0.00019 -0.40872 D22 0.61550 0.00000 -0.00018 0.00001 -0.00017 0.61533 D23 -1.39698 0.00000 -0.00020 0.00002 -0.00018 -1.39716 D24 2.76425 0.00000 -0.00018 0.00001 -0.00017 2.76409 D25 0.56959 0.00000 0.00026 0.00000 0.00026 0.56985 D26 -1.53679 0.00000 0.00028 0.00000 0.00028 -1.53651 D27 2.72719 0.00000 0.00027 0.00000 0.00027 2.72746 D28 2.72719 0.00000 0.00027 0.00000 0.00027 2.72746 D29 0.62081 0.00000 0.00029 0.00000 0.00029 0.62110 D30 -1.39839 0.00000 0.00028 0.00000 0.00028 -1.39811 D31 -1.53679 0.00000 0.00028 0.00000 0.00028 -1.53651 D32 2.64001 0.00000 0.00030 0.00000 0.00031 2.64032 D33 0.62081 0.00000 0.00029 0.00000 0.00029 0.62110 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-5.880009D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3423 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4647 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5018 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3423 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0869 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5018 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1073 -DE/DX = 0.0 ! ! R11 R(9,11) 1.112 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5406 -DE/DX = 0.0 ! ! R13 R(12,13) 1.112 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1073 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.6075 -DE/DX = 0.0 ! ! A2 A(2,1,5) 122.4021 -DE/DX = 0.0 ! ! A3 A(4,1,5) 116.9902 -DE/DX = 0.0 ! ! A4 A(1,2,6) 122.3971 -DE/DX = 0.0 ! ! A5 A(1,2,12) 121.9084 -DE/DX = 0.0 ! ! A6 A(6,2,12) 115.6693 -DE/DX = 0.0 ! ! A7 A(4,3,7) 122.3971 -DE/DX = 0.0 ! ! A8 A(4,3,9) 121.9084 -DE/DX = 0.0 ! ! A9 A(7,3,9) 115.6693 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.6075 -DE/DX = 0.0 ! ! A11 A(1,4,8) 116.9902 -DE/DX = 0.0 ! ! A12 A(3,4,8) 122.4021 -DE/DX = 0.0 ! ! A13 A(3,9,10) 110.3375 -DE/DX = 0.0 ! ! A14 A(3,9,11) 107.9768 -DE/DX = 0.0 ! ! A15 A(3,9,12) 113.3682 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9013 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4138 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5625 -DE/DX = 0.0 ! ! A19 A(2,12,9) 113.3682 -DE/DX = 0.0 ! ! A20 A(2,12,13) 107.9768 -DE/DX = 0.0 ! ! A21 A(2,12,14) 110.3375 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5625 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.4138 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9013 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.6568 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 1.5645 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.4907 -DE/DX = 0.0 ! ! D4 D(5,1,2,12) -178.583 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 10.6506 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -169.2097 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -169.2096 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 10.9301 -DE/DX = 0.0 ! ! D9 D(1,2,12,9) -23.407 -DE/DX = 0.0 ! ! D10 D(1,2,12,13) 98.172 -DE/DX = 0.0 ! ! D11 D(1,2,12,14) -146.5215 -DE/DX = 0.0 ! ! D12 D(6,2,12,9) 158.3801 -DE/DX = 0.0 ! ! D13 D(6,2,12,13) -80.0409 -DE/DX = 0.0 ! ! D14 D(6,2,12,14) 35.2656 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) 179.6568 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) -0.4907 -DE/DX = 0.0 ! ! D17 D(9,3,4,1) 1.5645 -DE/DX = 0.0 ! ! D18 D(9,3,4,8) -178.583 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) -146.5216 -DE/DX = 0.0 ! ! D20 D(4,3,9,11) 98.1719 -DE/DX = 0.0 ! ! D21 D(4,3,9,12) -23.407 -DE/DX = 0.0 ! ! D22 D(7,3,9,10) 35.2656 -DE/DX = 0.0 ! ! D23 D(7,3,9,11) -80.0409 -DE/DX = 0.0 ! ! D24 D(7,3,9,12) 158.3801 -DE/DX = 0.0 ! ! D25 D(3,9,12,2) 32.635 -DE/DX = 0.0 ! ! D26 D(3,9,12,13) -88.0518 -DE/DX = 0.0 ! ! D27 D(3,9,12,14) 156.2566 -DE/DX = 0.0 ! ! D28 D(10,9,12,2) 156.2566 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 35.5698 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -80.1218 -DE/DX = 0.0 ! ! D31 D(11,9,12,2) -88.0518 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 151.2614 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 35.5698 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259272 0.715580 -0.155894 2 6 0 0.108986 1.406161 -0.196589 3 6 0 0.109007 -1.406159 0.196589 4 6 0 1.259284 -0.715563 0.155873 5 1 0 2.223632 1.178044 -0.351075 6 1 0 0.075684 2.469431 -0.419390 7 1 0 0.075723 -2.469430 0.419391 8 1 0 2.223653 -1.178015 0.351036 9 6 0 -1.214090 -0.763054 -0.105497 10 1 0 -2.013380 -1.219707 0.509904 11 1 0 -1.474146 -0.992866 -1.162006 12 6 0 -1.214098 0.763039 0.105520 13 1 0 -1.474138 0.992848 1.162034 14 1 0 -2.013405 1.219682 -0.509867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342280 0.000000 3 C 2.439084 2.839672 0.000000 4 C 1.464708 2.439084 1.342280 0.000000 5 H 1.087179 2.132517 3.383737 2.184653 0.000000 6 H 2.132207 1.086873 3.924378 3.446161 2.507195 7 H 3.446161 3.924378 1.086873 2.132207 4.302464 8 H 2.184653 3.383737 2.132517 1.087179 2.458449 9 C 2.882085 2.542503 1.501808 2.487599 3.955515 10 H 3.859906 3.449457 2.153476 3.330139 4.943962 11 H 3.376777 3.032106 2.126727 3.047185 4.363945 12 C 2.487599 1.501808 2.542503 2.882086 3.492663 13 H 3.047186 2.126727 3.032106 3.376777 3.999662 14 H 3.330139 2.153476 3.449457 3.859906 4.240216 6 7 8 9 10 6 H 0.000000 7 H 5.009581 0.000000 8 H 4.302464 2.507195 0.000000 9 C 3.494426 2.202463 3.492663 0.000000 10 H 4.340221 2.436053 4.240216 1.107301 0.000000 11 H 3.865353 2.661419 3.999662 1.112050 1.771303 12 C 2.202463 3.494426 3.955515 1.540613 2.175698 13 H 2.661419 3.865353 4.363946 2.181158 2.368851 14 H 2.436053 4.340221 4.943962 2.175698 2.643965 11 12 13 14 11 H 0.000000 12 C 2.181158 0.000000 13 H 3.056832 1.112050 0.000000 14 H 2.368851 1.107301 1.771303 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271237 0.727932 -0.080358 2 6 0 0.120955 1.418998 -0.048773 3 6 0 0.120957 -1.418998 0.048774 4 6 0 1.271237 -0.727931 0.080358 5 1 0 2.235601 1.208233 -0.226203 6 1 0 0.087662 2.499714 -0.159399 7 1 0 0.087664 -2.499714 0.159399 8 1 0 2.235602 -1.208231 0.226203 9 6 0 -1.202134 -0.747871 -0.184561 10 1 0 -2.001433 -1.266246 0.379818 11 1 0 -1.462182 -0.866172 -1.259287 12 6 0 -1.202135 0.747869 0.184561 13 1 0 -1.462183 0.866170 1.259287 14 1 0 -2.001434 1.266244 -0.379818 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833432 5.0087432 2.6462951 ********************************************************************** 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) Virtual (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 -- -1.07516 -0.95092 -0.94715 -0.79634 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60667 -0.55676 -0.53173 -0.51211 Alpha occ. eigenvalues -- -0.48649 -0.46497 -0.42933 -0.41362 -0.41196 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14675 0.15498 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20114 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22422 0.22949 0.23262 0.23622 0.24156 Alpha virt. eigenvalues -- 0.24175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166902 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130150 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130150 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166902 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858557 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866054 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866054 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858557 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257078 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865044 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856216 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257078 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.856216 0.000000 14 H 0.000000 0.865044 Mulliken charges: 1 1 C -0.166902 2 C -0.130150 3 C -0.130150 4 C -0.166902 5 H 0.141443 6 H 0.133946 7 H 0.133946 8 H 0.141443 9 C -0.257078 10 H 0.134956 11 H 0.143784 12 C -0.257078 13 H 0.143784 14 H 0.134956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025458 2 C 0.003796 3 C 0.003796 4 C -0.025458 9 C 0.021663 12 C 0.021663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7503 Y= 0.0000 Z= 0.0000 Tot= 0.7503 N-N= 1.329114327123D+02 E-N=-2.262873407960D+02 KE=-1.967729402559D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C6H8|AT3815|31-Oct-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,1.2592718014,0.7155795723,-0.1558938575|C,0.108986026 3,1.4061610983,-0.1965890942|C,0.109007303,-1.4061592972,0.1965892639| C,1.2592836355,-0.7155632929,0.1558730856|H,2.2236318267,1.1780436488, -0.3510746058|H,0.0756844022,2.4694312882,-0.4193901731|H,0.0757231078 ,-2.4694299018,0.4193909033|H,2.223653058,-1.1780152691,0.3510361013|C ,-1.2140900509,-0.7630542155,-0.1054966193|H,-2.0133803687,-1.21970695 83,0.5099042033|H,-1.474145831,-0.9928658959,-1.1620061436|C,-1.214097 8693,0.7630392585,0.1055200629|H,-1.474138131,0.992847749,1.1620340706 |H,-2.0134047401,1.2196818156,-0.5098668673||Version=EM64W-G09RevD.01| State=1-A|HF=0.0310462|RMSD=3.330e-009|RMSF=1.225e-006|Dipole=-0.29519 68,-0.0000019,0.0000023|PG=C01 [X(C6H8)]||@ KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 14:51:51 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6min2cyclohexadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2592718014,0.7155795723,-0.1558938575 C,0,0.1089860263,1.4061610983,-0.1965890942 C,0,0.109007303,-1.4061592972,0.1965892639 C,0,1.2592836355,-0.7155632929,0.1558730856 H,0,2.2236318267,1.1780436488,-0.3510746058 H,0,0.0756844022,2.4694312882,-0.4193901731 H,0,0.0757231078,-2.4694299018,0.4193909033 H,0,2.223653058,-1.1780152691,0.3510361013 C,0,-1.2140900509,-0.7630542155,-0.1054966193 H,0,-2.0133803687,-1.2197069583,0.5099042033 H,0,-1.474145831,-0.9928658959,-1.1620061436 C,0,-1.2140978693,0.7630392585,0.1055200629 H,0,-1.474138131,0.992847749,1.1620340706 H,0,-2.0134047401,1.2196818156,-0.5098668673 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3423 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4647 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5018 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3423 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0869 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5018 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0872 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1073 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.112 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5406 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.112 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1073 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.6075 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 122.4021 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 116.9902 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 122.3971 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 121.9084 calculate D2E/DX2 analytically ! ! A6 A(6,2,12) 115.6693 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 122.3971 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 121.9084 calculate D2E/DX2 analytically ! ! A9 A(7,3,9) 115.6693 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.6075 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 116.9902 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 122.4021 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 110.3375 calculate D2E/DX2 analytically ! ! A14 A(3,9,11) 107.9768 calculate D2E/DX2 analytically ! ! A15 A(3,9,12) 113.3682 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9013 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.4138 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.5625 calculate D2E/DX2 analytically ! ! A19 A(2,12,9) 113.3682 calculate D2E/DX2 analytically ! ! A20 A(2,12,13) 107.9768 calculate D2E/DX2 analytically ! ! A21 A(2,12,14) 110.3375 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.5625 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.4138 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9013 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 179.6568 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 1.5645 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) -0.4907 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,12) -178.583 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 10.6506 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -169.2097 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -169.2096 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 10.9301 calculate D2E/DX2 analytically ! ! D9 D(1,2,12,9) -23.407 calculate D2E/DX2 analytically ! ! D10 D(1,2,12,13) 98.172 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,14) -146.5215 calculate D2E/DX2 analytically ! ! D12 D(6,2,12,9) 158.3801 calculate D2E/DX2 analytically ! ! D13 D(6,2,12,13) -80.0409 calculate D2E/DX2 analytically ! ! D14 D(6,2,12,14) 35.2656 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,1) 179.6568 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,8) -0.4907 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,1) 1.5645 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,8) -178.583 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,10) -146.5216 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,11) 98.1719 calculate D2E/DX2 analytically ! ! D21 D(4,3,9,12) -23.407 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,10) 35.2656 calculate D2E/DX2 analytically ! ! D23 D(7,3,9,11) -80.0409 calculate D2E/DX2 analytically ! ! D24 D(7,3,9,12) 158.3801 calculate D2E/DX2 analytically ! ! D25 D(3,9,12,2) 32.635 calculate D2E/DX2 analytically ! ! D26 D(3,9,12,13) -88.0518 calculate D2E/DX2 analytically ! ! D27 D(3,9,12,14) 156.2566 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,2) 156.2566 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 35.5698 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -80.1218 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,2) -88.0518 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 151.2614 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 35.5698 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259272 0.715580 -0.155894 2 6 0 0.108986 1.406161 -0.196589 3 6 0 0.109007 -1.406159 0.196589 4 6 0 1.259284 -0.715563 0.155873 5 1 0 2.223632 1.178044 -0.351075 6 1 0 0.075684 2.469431 -0.419390 7 1 0 0.075723 -2.469430 0.419391 8 1 0 2.223653 -1.178015 0.351036 9 6 0 -1.214090 -0.763054 -0.105497 10 1 0 -2.013380 -1.219707 0.509904 11 1 0 -1.474146 -0.992866 -1.162006 12 6 0 -1.214098 0.763039 0.105520 13 1 0 -1.474138 0.992848 1.162034 14 1 0 -2.013405 1.219682 -0.509867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342280 0.000000 3 C 2.439084 2.839672 0.000000 4 C 1.464708 2.439084 1.342280 0.000000 5 H 1.087179 2.132517 3.383737 2.184653 0.000000 6 H 2.132207 1.086873 3.924378 3.446161 2.507195 7 H 3.446161 3.924378 1.086873 2.132207 4.302464 8 H 2.184653 3.383737 2.132517 1.087179 2.458449 9 C 2.882085 2.542503 1.501808 2.487599 3.955515 10 H 3.859906 3.449457 2.153476 3.330139 4.943962 11 H 3.376777 3.032106 2.126727 3.047185 4.363945 12 C 2.487599 1.501808 2.542503 2.882086 3.492663 13 H 3.047186 2.126727 3.032106 3.376777 3.999662 14 H 3.330139 2.153476 3.449457 3.859906 4.240216 6 7 8 9 10 6 H 0.000000 7 H 5.009581 0.000000 8 H 4.302464 2.507195 0.000000 9 C 3.494426 2.202463 3.492663 0.000000 10 H 4.340221 2.436053 4.240216 1.107301 0.000000 11 H 3.865353 2.661419 3.999662 1.112050 1.771303 12 C 2.202463 3.494426 3.955515 1.540613 2.175698 13 H 2.661419 3.865353 4.363946 2.181158 2.368851 14 H 2.436053 4.340221 4.943962 2.175698 2.643965 11 12 13 14 11 H 0.000000 12 C 2.181158 0.000000 13 H 3.056832 1.112050 0.000000 14 H 2.368851 1.107301 1.771303 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271237 0.727932 -0.080358 2 6 0 0.120955 1.418998 -0.048773 3 6 0 0.120957 -1.418998 0.048774 4 6 0 1.271237 -0.727931 0.080358 5 1 0 2.235601 1.208233 -0.226203 6 1 0 0.087662 2.499714 -0.159399 7 1 0 0.087664 -2.499714 0.159399 8 1 0 2.235602 -1.208231 0.226203 9 6 0 -1.202134 -0.747871 -0.184561 10 1 0 -2.001433 -1.266246 0.379818 11 1 0 -1.462182 -0.866172 -1.259287 12 6 0 -1.202135 0.747869 0.184561 13 1 0 -1.462183 0.866170 1.259287 14 1 0 -2.001434 1.266244 -0.379818 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833432 5.0087432 2.6462951 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9114327123 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6min2cyclohexadiene.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=893460. 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) = 0.310461585168E-01 A.U. after 2 cycles NFock= 1 Conv=0.51D-09 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.02D-03 Max=6.80D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.21D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.15D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.66D-08 Max=1.12D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.19D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.26 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) Virtual (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 -- -1.07516 -0.95092 -0.94715 -0.79634 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60667 -0.55676 -0.53173 -0.51211 Alpha occ. eigenvalues -- -0.48649 -0.46497 -0.42933 -0.41362 -0.41196 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14675 0.15498 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20114 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22422 0.22949 0.23262 0.23622 0.24156 Alpha virt. eigenvalues -- 0.24175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166902 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130150 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130150 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166902 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858557 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866054 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866054 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858557 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257078 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865044 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856216 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257078 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.856216 0.000000 14 H 0.000000 0.865044 Mulliken charges: 1 1 C -0.166902 2 C -0.130150 3 C -0.130150 4 C -0.166902 5 H 0.141443 6 H 0.133946 7 H 0.133946 8 H 0.141443 9 C -0.257078 10 H 0.134956 11 H 0.143784 12 C -0.257078 13 H 0.143784 14 H 0.134956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025458 2 C 0.003796 3 C 0.003796 4 C -0.025458 9 C 0.021663 12 C 0.021663 APT charges: 1 1 C -0.193153 2 C -0.114423 3 C -0.114423 4 C -0.193153 5 H 0.161460 6 H 0.156620 7 H 0.156620 8 H 0.161460 9 C -0.292203 10 H 0.140281 11 H 0.141419 12 C -0.292203 13 H 0.141420 14 H 0.140281 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031693 2 C 0.042197 3 C 0.042197 4 C -0.031693 9 C -0.010503 12 C -0.010503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7503 Y= 0.0000 Z= 0.0000 Tot= 0.7503 N-N= 1.329114327123D+02 E-N=-2.262873407960D+02 KE=-1.967729402567D+01 Exact polarizability: 58.333 0.000 57.144 0.000 -0.106 20.315 Approx polarizability: 45.761 0.000 38.548 0.000 -0.675 13.666 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 --- -1.7926 -1.4899 -1.0034 0.0154 0.1248 0.5009 Low frequencies --- 120.1847 268.2399 437.7787 Diagonal vibrational polarizability: 2.9435542 2.0002125 7.3822606 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 -- 120.1847 268.2399 437.7787 Red. masses -- 1.7159 2.1101 1.9536 Frc consts -- 0.0146 0.0895 0.2206 IR Inten -- 0.4877 0.3591 0.1420 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.08 -0.01 -0.01 -0.12 0.01 0.02 0.17 2 6 0.02 0.00 0.06 0.01 0.00 0.18 -0.02 -0.01 -0.12 3 6 0.02 0.00 -0.06 -0.01 0.00 0.18 -0.02 0.01 0.12 4 6 0.02 -0.01 -0.08 0.01 -0.01 -0.12 0.01 -0.02 -0.17 5 1 0.03 0.03 0.23 -0.03 0.00 -0.18 0.04 0.08 0.55 6 1 0.05 0.02 0.17 0.04 0.04 0.49 -0.03 -0.02 -0.21 7 1 0.05 -0.02 -0.17 -0.04 0.04 0.49 -0.03 0.02 0.21 8 1 0.03 -0.03 -0.23 0.03 0.00 -0.18 0.04 -0.08 -0.55 9 6 -0.03 -0.04 0.14 0.03 0.00 -0.05 0.00 0.01 0.00 10 1 0.12 0.04 0.42 -0.10 0.00 -0.26 -0.12 0.01 -0.18 11 1 -0.28 -0.25 0.22 0.29 0.03 -0.12 0.21 0.04 -0.07 12 6 -0.03 0.04 -0.14 -0.03 0.00 -0.05 0.00 -0.01 0.00 13 1 -0.28 0.25 -0.22 -0.29 0.03 -0.12 0.21 -0.04 0.07 14 1 0.12 -0.04 -0.42 0.10 0.00 -0.26 -0.12 -0.01 0.18 4 5 6 A A A Frequencies -- 493.9291 550.5357 711.6041 Red. masses -- 3.7277 5.9370 1.3251 Frc consts -- 0.5358 1.0602 0.3953 IR Inten -- 7.3179 0.5002 88.5063 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.14 -0.02 -0.22 0.03 0.01 -0.07 -0.05 -0.02 2 6 0.11 0.05 0.03 0.00 0.37 -0.01 -0.03 0.03 -0.01 3 6 -0.11 0.05 0.03 0.00 -0.37 0.01 0.03 0.03 -0.01 4 6 -0.15 0.14 -0.02 -0.22 -0.03 -0.01 0.07 -0.05 -0.02 5 1 0.20 0.06 0.10 -0.09 -0.19 0.07 -0.06 0.01 0.26 6 1 -0.05 0.06 0.26 0.06 0.36 0.12 0.08 0.07 0.36 7 1 0.05 0.06 0.26 0.06 -0.36 -0.12 -0.08 0.07 0.36 8 1 -0.20 0.06 0.10 -0.09 0.19 -0.07 0.06 0.01 0.26 9 6 -0.17 -0.17 -0.06 0.19 -0.05 0.04 0.01 0.03 -0.06 10 1 -0.13 -0.05 0.12 0.05 0.15 0.02 0.19 0.10 0.30 11 1 -0.34 -0.31 0.02 0.23 -0.01 0.02 -0.30 -0.19 0.07 12 6 0.17 -0.17 -0.06 0.19 0.05 -0.04 -0.01 0.03 -0.06 13 1 0.34 -0.31 0.02 0.23 0.01 -0.02 0.30 -0.19 0.07 14 1 0.13 -0.05 0.12 0.05 -0.15 -0.02 -0.19 0.10 0.30 7 8 9 A A A Frequencies -- 794.9140 824.6504 897.5005 Red. masses -- 1.4094 1.2475 3.1173 Frc consts -- 0.5247 0.4998 1.4794 IR Inten -- 37.9408 1.2206 2.3204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.05 0.01 -0.01 -0.06 -0.15 -0.09 0.00 2 6 0.00 0.06 0.06 0.00 -0.02 -0.05 0.01 0.18 -0.05 3 6 0.00 0.06 0.06 0.00 0.02 0.05 -0.01 0.18 -0.05 4 6 0.05 -0.03 0.05 0.01 0.01 0.06 0.15 -0.09 0.00 5 1 -0.10 -0.10 -0.54 0.02 0.02 0.16 -0.11 -0.09 0.19 6 1 0.01 0.02 -0.27 0.07 0.05 0.60 0.04 0.17 0.05 7 1 -0.01 0.02 -0.27 0.07 -0.05 -0.60 -0.04 0.17 0.05 8 1 0.10 -0.10 -0.54 0.02 -0.02 -0.16 0.11 -0.09 0.19 9 6 -0.03 -0.01 -0.06 -0.02 0.00 0.06 -0.13 -0.09 0.06 10 1 0.02 0.09 0.11 -0.14 -0.01 -0.14 -0.26 -0.27 -0.34 11 1 -0.11 -0.26 0.01 0.22 0.01 -0.02 0.09 0.23 -0.06 12 6 0.03 -0.01 -0.06 -0.02 0.00 -0.06 0.13 -0.09 0.06 13 1 0.11 -0.26 0.01 0.22 -0.01 0.02 -0.09 0.23 -0.06 14 1 -0.02 0.09 0.11 -0.14 0.01 0.14 0.26 -0.27 -0.34 10 11 12 A A A Frequencies -- 949.3580 952.7218 977.6605 Red. masses -- 1.3629 1.6763 2.3257 Frc consts -- 0.7237 0.8965 1.3097 IR Inten -- 0.9279 1.0241 6.0585 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.08 -0.03 -0.02 -0.12 -0.03 0.01 0.10 2 6 -0.01 -0.02 -0.09 -0.03 -0.03 0.00 -0.07 -0.08 -0.06 3 6 0.01 -0.02 -0.09 -0.03 0.03 0.00 -0.07 0.08 0.06 4 6 -0.02 0.01 0.08 -0.03 0.02 0.12 -0.03 -0.01 -0.10 5 1 -0.03 -0.06 -0.43 0.02 0.07 0.57 -0.13 0.05 -0.39 6 1 0.03 0.04 0.50 -0.12 -0.04 -0.03 -0.26 -0.05 0.29 7 1 -0.03 0.04 0.50 -0.12 0.04 0.03 -0.26 0.05 -0.29 8 1 0.03 -0.06 -0.43 0.02 -0.07 -0.57 -0.13 -0.05 0.39 9 6 0.00 0.00 0.01 0.07 0.06 -0.06 0.13 0.13 0.01 10 1 0.03 -0.09 -0.04 0.19 0.09 0.19 0.12 0.24 0.17 11 1 -0.04 0.17 0.00 -0.21 0.00 0.03 0.00 0.00 0.04 12 6 0.00 0.00 0.01 0.07 -0.06 0.06 0.13 -0.13 -0.01 13 1 0.04 0.17 0.00 -0.21 0.00 -0.03 0.00 0.00 -0.04 14 1 -0.03 -0.09 -0.04 0.19 -0.09 -0.19 0.12 -0.24 -0.17 13 14 15 A A A Frequencies -- 1034.1195 1045.0850 1076.0712 Red. masses -- 2.1963 1.7769 2.4794 Frc consts -- 1.3838 1.1435 1.6916 IR Inten -- 1.4517 13.8550 1.8391 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.05 -0.05 0.02 0.01 0.12 0.18 -0.04 2 6 0.02 0.03 -0.13 -0.06 -0.11 0.01 0.00 0.11 -0.02 3 6 0.02 -0.03 0.13 0.06 -0.11 0.01 0.00 -0.11 0.02 4 6 0.01 0.00 -0.05 0.05 0.02 0.01 0.12 -0.18 0.04 5 1 0.05 -0.11 -0.08 -0.22 0.35 -0.02 0.08 0.23 -0.01 6 1 0.21 0.08 0.34 -0.10 -0.08 0.03 -0.56 0.10 0.08 7 1 0.21 -0.08 -0.34 0.10 -0.08 0.03 -0.56 -0.10 -0.08 8 1 0.05 0.11 0.08 0.22 0.35 -0.02 0.08 -0.23 0.01 9 6 -0.04 -0.06 -0.16 -0.13 0.03 -0.01 -0.06 0.04 -0.01 10 1 0.22 -0.14 0.16 -0.34 0.37 -0.05 -0.09 0.08 -0.01 11 1 -0.40 -0.09 -0.01 -0.10 0.08 -0.01 -0.15 0.05 0.02 12 6 -0.04 0.06 0.16 0.13 0.03 -0.01 -0.06 -0.04 0.01 13 1 -0.40 0.09 0.01 0.10 0.08 -0.01 -0.15 -0.05 -0.02 14 1 0.22 0.14 -0.16 0.34 0.37 -0.05 -0.09 -0.08 0.01 16 17 18 A A A Frequencies -- 1132.1512 1147.0042 1174.0465 Red. masses -- 1.1552 1.1383 1.2086 Frc consts -- 0.8724 0.8824 0.9815 IR Inten -- 5.2709 2.0202 0.1150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.03 -0.01 2 6 0.00 -0.02 0.06 0.01 0.00 -0.02 -0.04 -0.01 0.00 3 6 0.00 -0.02 0.06 0.01 0.00 0.02 -0.04 0.01 0.00 4 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.03 0.01 5 1 -0.05 0.08 -0.02 0.05 -0.13 0.01 -0.28 0.57 -0.03 6 1 -0.04 -0.03 -0.11 -0.09 0.00 0.01 0.09 0.01 0.00 7 1 0.04 -0.03 -0.11 -0.09 0.00 -0.01 0.09 -0.01 0.00 8 1 0.05 0.08 -0.02 0.05 0.13 -0.01 -0.28 -0.57 0.03 9 6 -0.02 0.00 -0.05 0.00 0.04 0.06 0.04 -0.07 0.00 10 1 0.21 -0.29 0.02 0.24 -0.44 -0.04 0.14 -0.22 0.01 11 1 -0.34 0.48 -0.01 -0.11 0.45 0.03 0.05 0.03 -0.01 12 6 0.02 0.00 -0.05 0.00 -0.04 -0.06 0.04 0.07 0.00 13 1 0.34 0.48 -0.01 -0.11 -0.45 -0.03 0.05 -0.03 0.01 14 1 -0.21 -0.29 0.02 0.24 0.44 0.04 0.14 0.22 -0.01 19 20 21 A A A Frequencies -- 1202.5869 1210.6463 1262.4034 Red. masses -- 1.0215 1.0491 1.1155 Frc consts -- 0.8704 0.9059 1.0474 IR Inten -- 1.1078 3.4190 16.8655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 3 6 0.01 0.01 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 4 6 0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 5 1 0.16 -0.33 0.03 0.06 -0.14 0.01 -0.01 0.02 0.00 6 1 -0.57 -0.01 0.05 -0.32 -0.02 0.02 0.04 0.01 0.00 7 1 0.57 -0.01 0.05 -0.32 0.02 -0.02 -0.04 0.01 0.00 8 1 -0.16 -0.33 0.03 0.06 0.14 -0.01 0.01 0.02 0.00 9 6 0.00 0.01 -0.01 0.00 -0.03 -0.02 -0.06 -0.03 -0.02 10 1 -0.05 0.14 0.04 0.21 -0.30 0.02 0.20 0.10 0.43 11 1 -0.03 0.10 -0.01 0.28 -0.39 -0.05 0.43 0.21 -0.16 12 6 0.00 0.01 -0.01 0.00 0.03 0.02 0.06 -0.03 -0.02 13 1 0.03 0.10 -0.01 0.28 0.39 0.05 -0.43 0.21 -0.16 14 1 0.05 0.14 0.04 0.21 0.30 -0.02 -0.20 0.10 0.43 22 23 24 A A A Frequencies -- 1266.2878 1301.6421 1311.5453 Red. masses -- 1.1003 2.5176 1.2959 Frc consts -- 1.0395 2.5132 1.3133 IR Inten -- 35.8634 11.1560 0.8674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.06 -0.01 2 6 0.00 0.00 0.00 0.04 0.07 0.00 -0.08 -0.02 0.01 3 6 0.00 0.00 0.00 0.04 -0.07 0.00 0.08 -0.02 0.01 4 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.03 0.06 -0.01 5 1 -0.02 0.03 0.00 -0.12 0.24 -0.03 0.20 -0.41 0.03 6 1 0.00 0.00 0.00 0.41 0.06 -0.06 0.40 0.00 -0.05 7 1 0.00 0.00 0.00 0.41 -0.06 0.06 -0.40 0.00 -0.05 8 1 -0.02 -0.03 0.00 -0.12 -0.24 0.03 -0.20 -0.41 0.03 9 6 0.05 0.03 0.02 -0.10 0.23 0.00 0.01 -0.04 -0.01 10 1 -0.16 -0.19 -0.44 0.19 -0.17 0.08 -0.14 0.21 0.01 11 1 -0.36 -0.30 0.14 0.21 -0.27 -0.03 -0.11 0.18 0.01 12 6 0.05 -0.03 -0.02 -0.10 -0.23 0.00 -0.01 -0.04 -0.01 13 1 -0.36 0.30 -0.14 0.21 0.27 0.03 0.11 0.18 0.01 14 1 -0.16 0.19 0.44 0.19 0.17 -0.08 0.14 0.21 0.01 25 26 27 A A A Frequencies -- 1353.4334 1376.3521 1755.2466 Red. masses -- 1.9348 2.4284 9.2174 Frc consts -- 2.0882 2.7103 16.7314 IR Inten -- 16.8083 1.5723 4.8025 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.02 0.20 -0.02 -0.31 0.30 0.00 2 6 0.08 0.06 -0.01 -0.14 -0.04 0.02 0.39 -0.18 -0.02 3 6 -0.08 0.06 -0.01 -0.14 0.04 -0.02 0.39 0.18 0.02 4 6 -0.02 -0.04 0.00 0.02 -0.20 0.02 -0.31 -0.30 0.00 5 1 -0.13 0.26 -0.02 0.23 -0.29 0.02 -0.22 0.04 0.02 6 1 -0.04 0.03 -0.01 0.52 0.01 -0.06 0.00 -0.18 0.03 7 1 0.04 0.03 -0.01 0.52 -0.01 0.06 0.00 0.18 -0.03 8 1 0.13 0.26 -0.02 0.23 0.29 -0.02 -0.22 -0.04 -0.02 9 6 0.14 -0.11 0.00 0.04 0.00 0.01 -0.04 0.00 -0.01 10 1 -0.20 0.45 0.09 0.08 -0.10 0.00 -0.10 0.14 -0.06 11 1 -0.14 0.31 0.01 0.06 -0.07 -0.01 -0.06 0.05 0.04 12 6 -0.14 -0.11 0.00 0.04 0.00 -0.01 -0.04 0.00 0.01 13 1 0.14 0.31 0.01 0.06 0.07 0.01 -0.06 -0.05 -0.04 14 1 0.20 0.45 0.09 0.08 0.10 0.00 -0.10 -0.14 0.06 28 29 30 A A A Frequencies -- 1776.7702 2657.4693 2675.9328 Red. masses -- 9.0375 1.0776 1.0881 Frc consts -- 16.8097 4.4836 4.5905 IR Inten -- 3.3378 1.7857 78.8839 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.36 -0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.06 0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.05 0.19 -0.04 0.00 -0.02 0.00 0.00 -0.03 0.00 7 1 -0.05 0.19 -0.04 0.00 0.02 0.00 0.00 -0.03 0.00 8 1 -0.06 0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.05 0.00 0.00 0.02 0.01 -0.05 -0.02 -0.01 0.06 10 1 -0.08 0.09 -0.07 -0.32 -0.21 0.20 0.36 0.23 -0.22 11 1 -0.05 0.05 0.03 0.15 0.06 0.53 -0.15 -0.07 -0.49 12 6 0.05 0.00 0.00 0.02 -0.01 0.05 0.02 -0.01 0.06 13 1 0.05 0.05 0.03 0.15 -0.06 -0.53 0.15 -0.07 -0.49 14 1 0.08 0.09 -0.07 -0.32 0.21 -0.20 -0.36 0.23 -0.22 31 32 33 A A A Frequencies -- 2737.0909 2738.0898 2748.4120 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6437 4.6194 4.7585 IR Inten -- 16.6032 55.0312 80.0946 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 2 6 0.01 0.01 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 3 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 5 1 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.37 -0.18 0.05 6 1 0.00 -0.06 0.01 0.00 -0.08 0.01 -0.02 0.57 -0.06 7 1 0.00 -0.06 0.01 0.00 0.08 -0.01 0.02 0.57 -0.06 8 1 0.00 0.00 0.00 -0.03 0.01 0.00 0.37 -0.18 0.05 9 6 -0.03 -0.03 -0.01 0.04 0.02 0.01 0.00 0.00 0.00 10 1 0.37 0.24 -0.27 -0.39 -0.25 0.29 0.04 0.02 -0.03 11 1 0.11 0.04 0.46 -0.10 -0.04 -0.42 0.00 0.00 0.02 12 6 0.03 -0.03 -0.01 0.04 -0.02 -0.01 0.00 0.00 0.00 13 1 -0.11 0.04 0.46 -0.10 0.04 0.42 0.00 0.00 0.02 14 1 -0.37 0.24 -0.27 -0.39 0.25 -0.29 -0.04 0.02 -0.03 34 35 36 A A A Frequencies -- 2751.9757 2759.9910 2769.1977 Red. masses -- 1.0688 1.0740 1.0813 Frc consts -- 4.7693 4.8204 4.8856 IR Inten -- 69.9639 92.9558 68.1883 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.04 -0.02 0.01 -0.05 -0.02 0.01 2 6 0.01 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 3 6 0.01 0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 4 6 0.03 0.00 0.00 0.04 -0.02 0.01 -0.05 0.02 -0.01 5 1 -0.31 -0.15 0.05 0.51 0.25 -0.08 0.54 0.27 -0.08 6 1 -0.02 0.61 -0.06 -0.02 0.41 -0.04 -0.01 0.34 -0.04 7 1 -0.02 -0.61 0.06 0.02 0.41 -0.04 -0.01 -0.34 0.04 8 1 -0.31 0.15 -0.05 -0.51 0.25 -0.08 0.54 -0.27 0.08 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 -0.02 0.03 0.02 0.02 -0.02 -0.04 -0.03 0.03 11 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.03 14 1 -0.04 0.02 -0.03 -0.02 0.02 -0.02 -0.04 0.03 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.03037 360.31817 681.98790 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00136 Z 0.00000 0.00136 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24396 0.24038 0.12700 Rotational constants (GHZ): 5.08334 5.00874 2.64630 Zero-point vibrational energy 300517.7 (Joules/Mol) 71.82544 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.92 385.94 629.87 710.65 792.10 (Kelvin) 1023.84 1143.70 1186.49 1291.30 1365.91 1370.75 1406.63 1487.87 1503.64 1548.22 1628.91 1650.28 1689.19 1730.25 1741.85 1816.31 1821.90 1872.77 1887.02 1947.29 1980.26 2525.41 2556.37 3823.50 3850.07 3938.06 3939.50 3954.35 3959.47 3971.01 3984.25 Zero-point correction= 0.114461 (Hartree/Particle) Thermal correction to Energy= 0.119840 Thermal correction to Enthalpy= 0.120784 Thermal correction to Gibbs Free Energy= 0.085828 Sum of electronic and zero-point Energies= 0.145507 Sum of electronic and thermal Energies= 0.150886 Sum of electronic and thermal Enthalpies= 0.151830 Sum of electronic and thermal Free Energies= 0.116874 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.201 20.283 73.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.423 14.321 8.545 Vibration 1 0.609 1.932 3.097 Vibration 2 0.673 1.732 1.608 Vibration 3 0.798 1.388 0.834 Vibration 4 0.850 1.263 0.673 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.332503D-39 -39.478204 -90.901925 Total V=0 0.147961D+14 13.170148 30.325387 Vib (Bot) 0.111683D-51 -51.952015 -119.623934 Vib (Bot) 1 0.170029D+01 0.230523 0.530799 Vib (Bot) 2 0.721125D+00 -0.141990 -0.326943 Vib (Bot) 3 0.395580D+00 -0.402766 -0.927403 Vib (Bot) 4 0.334535D+00 -0.475559 -1.095014 Vib (Bot) 5 0.284908D+00 -0.545296 -1.255590 Vib (V=0) 0.496979D+01 0.696338 1.603377 Vib (V=0) 1 0.227228D+01 0.356462 0.820785 Vib (V=0) 2 0.137751D+01 0.139094 0.320276 Vib (V=0) 3 0.113756D+01 0.055974 0.128886 Vib (V=0) 4 0.110159D+01 0.042021 0.096757 Vib (V=0) 5 0.107548D+01 0.031601 0.072763 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105733D+06 5.024211 11.568672 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001883 -0.000001496 0.000001369 2 6 0.000001493 0.000001673 -0.000002230 3 6 0.000001490 -0.000001679 0.000002181 4 6 -0.000001865 0.000001498 -0.000001374 5 1 0.000000164 0.000001013 -0.000000532 6 1 -0.000000433 -0.000000849 0.000000647 7 1 -0.000000435 0.000000847 -0.000000631 8 1 0.000000161 -0.000001009 0.000000551 9 6 0.000000457 0.000001564 0.000000933 10 1 0.000000259 -0.000000566 -0.000000739 11 1 -0.000000065 -0.000001479 -0.000002163 12 6 0.000000456 -0.000001559 -0.000000931 13 1 -0.000000065 0.000001476 0.000002173 14 1 0.000000266 0.000000567 0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002230 RMS 0.000001225 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002385 RMS 0.000000686 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 --- 0.00097 0.00604 0.00996 0.01631 0.01945 Eigenvalues --- 0.02605 0.02717 0.03326 0.03354 0.03563 Eigenvalues --- 0.03940 0.07338 0.07927 0.07929 0.09533 Eigenvalues --- 0.10345 0.10564 0.10713 0.10908 0.14473 Eigenvalues --- 0.14635 0.15896 0.24754 0.25234 0.25330 Eigenvalues --- 0.25399 0.26480 0.27524 0.27750 0.28135 Eigenvalues --- 0.34110 0.37319 0.39321 0.42064 0.67512 Eigenvalues --- 0.72976 Angle between quadratic step and forces= 78.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011720 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53654 0.00000 0.00000 0.00000 0.00000 2.53654 R2 2.76790 0.00000 0.00000 0.00000 0.00000 2.76790 R3 2.05447 0.00000 0.00000 0.00000 0.00000 2.05447 R4 2.05389 0.00000 0.00000 -0.00001 -0.00001 2.05388 R5 2.83801 0.00000 0.00000 0.00001 0.00001 2.83801 R6 2.53654 0.00000 0.00000 0.00000 0.00000 2.53654 R7 2.05389 0.00000 0.00000 -0.00001 -0.00001 2.05388 R8 2.83801 0.00000 0.00000 0.00001 0.00001 2.83801 R9 2.05447 0.00000 0.00000 0.00000 0.00000 2.05447 R10 2.09250 0.00000 0.00000 -0.00001 -0.00001 2.09249 R11 2.10147 0.00000 0.00000 0.00001 0.00001 2.10148 R12 2.91134 0.00000 0.00000 -0.00001 -0.00001 2.91133 R13 2.10147 0.00000 0.00000 0.00001 0.00001 2.10148 R14 2.09250 0.00000 0.00000 -0.00001 -0.00001 2.09249 A1 2.10500 0.00000 0.00000 0.00000 0.00000 2.10500 A2 2.13632 0.00000 0.00000 -0.00001 -0.00001 2.13631 A3 2.04186 0.00000 0.00000 0.00001 0.00001 2.04187 A4 2.13623 0.00000 0.00000 0.00002 0.00002 2.13625 A5 2.12770 0.00000 0.00000 -0.00003 -0.00003 2.12768 A6 2.01881 0.00000 0.00000 0.00001 0.00001 2.01882 A7 2.13623 0.00000 0.00000 0.00002 0.00002 2.13625 A8 2.12770 0.00000 0.00000 -0.00003 -0.00003 2.12768 A9 2.01881 0.00000 0.00000 0.00001 0.00001 2.01882 A10 2.10500 0.00000 0.00000 0.00000 0.00000 2.10500 A11 2.04186 0.00000 0.00000 0.00001 0.00001 2.04187 A12 2.13632 0.00000 0.00000 -0.00001 -0.00001 2.13631 A13 1.92575 0.00000 0.00000 0.00001 0.00001 1.92577 A14 1.88455 0.00000 0.00000 -0.00001 -0.00001 1.88455 A15 1.97865 0.00000 0.00000 -0.00003 -0.00003 1.97862 A16 1.84833 0.00000 0.00000 0.00000 0.00000 1.84832 A17 1.90963 0.00000 0.00000 0.00002 0.00002 1.90965 A18 1.91223 0.00000 0.00000 0.00001 0.00001 1.91224 A19 1.97865 0.00000 0.00000 -0.00003 -0.00003 1.97862 A20 1.88455 0.00000 0.00000 -0.00001 -0.00001 1.88455 A21 1.92575 0.00000 0.00000 0.00001 0.00001 1.92577 A22 1.91223 0.00000 0.00000 0.00001 0.00001 1.91224 A23 1.90963 0.00000 0.00000 0.00002 0.00002 1.90965 A24 1.84833 0.00000 0.00000 0.00000 0.00000 1.84832 D1 3.13560 0.00000 0.00000 -0.00001 -0.00001 3.13560 D2 0.02731 0.00000 0.00000 0.00002 0.00002 0.02732 D3 -0.00856 0.00000 0.00000 -0.00002 -0.00002 -0.00858 D4 -3.11686 0.00000 0.00000 0.00000 0.00000 -3.11686 D5 0.18589 0.00000 0.00000 0.00007 0.00007 0.18596 D6 -2.95327 0.00000 0.00000 0.00008 0.00008 -2.95318 D7 -2.95327 0.00000 0.00000 0.00008 0.00008 -2.95318 D8 0.19077 0.00000 0.00000 0.00009 0.00009 0.19086 D9 -0.40853 0.00000 0.00000 -0.00017 -0.00017 -0.40870 D10 1.71342 0.00000 0.00000 -0.00018 -0.00018 1.71324 D11 -2.55728 0.00000 0.00000 -0.00018 -0.00018 -2.55746 D12 2.76425 0.00000 0.00000 -0.00015 -0.00015 2.76410 D13 -1.39698 0.00000 0.00000 -0.00016 -0.00016 -1.39714 D14 0.61550 0.00000 0.00000 -0.00016 -0.00016 0.61534 D15 3.13560 0.00000 0.00000 -0.00001 -0.00001 3.13560 D16 -0.00856 0.00000 0.00000 -0.00002 -0.00002 -0.00858 D17 0.02731 0.00000 0.00000 0.00001 0.00001 0.02732 D18 -3.11686 0.00000 0.00000 0.00000 0.00000 -3.11686 D19 -2.55728 0.00000 0.00000 -0.00018 -0.00018 -2.55746 D20 1.71342 0.00000 0.00000 -0.00018 -0.00018 1.71324 D21 -0.40853 0.00000 0.00000 -0.00017 -0.00017 -0.40870 D22 0.61550 0.00000 0.00000 -0.00016 -0.00016 0.61534 D23 -1.39698 0.00000 0.00000 -0.00016 -0.00016 -1.39714 D24 2.76425 0.00000 0.00000 -0.00015 -0.00015 2.76410 D25 0.56959 0.00000 0.00000 0.00024 0.00024 0.56983 D26 -1.53679 0.00000 0.00000 0.00026 0.00026 -1.53653 D27 2.72719 0.00000 0.00000 0.00025 0.00025 2.72744 D28 2.72719 0.00000 0.00000 0.00025 0.00025 2.72744 D29 0.62081 0.00000 0.00000 0.00027 0.00027 0.62108 D30 -1.39839 0.00000 0.00000 0.00025 0.00025 -1.39814 D31 -1.53679 0.00000 0.00000 0.00026 0.00026 -1.53653 D32 2.64001 0.00000 0.00000 0.00028 0.00028 2.64029 D33 0.62081 0.00000 0.00000 0.00027 0.00027 0.62108 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000397 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-5.838331D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3423 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4647 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5018 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3423 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0869 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5018 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1073 -DE/DX = 0.0 ! ! R11 R(9,11) 1.112 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5406 -DE/DX = 0.0 ! ! R13 R(12,13) 1.112 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1073 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.6075 -DE/DX = 0.0 ! ! A2 A(2,1,5) 122.4021 -DE/DX = 0.0 ! ! A3 A(4,1,5) 116.9902 -DE/DX = 0.0 ! ! A4 A(1,2,6) 122.3971 -DE/DX = 0.0 ! ! A5 A(1,2,12) 121.9084 -DE/DX = 0.0 ! ! A6 A(6,2,12) 115.6693 -DE/DX = 0.0 ! ! A7 A(4,3,7) 122.3971 -DE/DX = 0.0 ! ! A8 A(4,3,9) 121.9084 -DE/DX = 0.0 ! ! A9 A(7,3,9) 115.6693 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.6075 -DE/DX = 0.0 ! ! A11 A(1,4,8) 116.9902 -DE/DX = 0.0 ! ! A12 A(3,4,8) 122.4021 -DE/DX = 0.0 ! ! A13 A(3,9,10) 110.3375 -DE/DX = 0.0 ! ! A14 A(3,9,11) 107.9768 -DE/DX = 0.0 ! ! A15 A(3,9,12) 113.3682 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9013 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4138 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5625 -DE/DX = 0.0 ! ! A19 A(2,12,9) 113.3682 -DE/DX = 0.0 ! ! A20 A(2,12,13) 107.9768 -DE/DX = 0.0 ! ! A21 A(2,12,14) 110.3375 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5625 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.4138 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9013 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.6568 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 1.5645 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.4907 -DE/DX = 0.0 ! ! D4 D(5,1,2,12) -178.583 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 10.6506 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -169.2097 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -169.2096 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 10.9301 -DE/DX = 0.0 ! ! D9 D(1,2,12,9) -23.407 -DE/DX = 0.0 ! ! D10 D(1,2,12,13) 98.172 -DE/DX = 0.0 ! ! D11 D(1,2,12,14) -146.5215 -DE/DX = 0.0 ! ! D12 D(6,2,12,9) 158.3801 -DE/DX = 0.0 ! ! D13 D(6,2,12,13) -80.0409 -DE/DX = 0.0 ! ! D14 D(6,2,12,14) 35.2656 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) 179.6568 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) -0.4907 -DE/DX = 0.0 ! ! D17 D(9,3,4,1) 1.5645 -DE/DX = 0.0 ! ! D18 D(9,3,4,8) -178.583 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) -146.5216 -DE/DX = 0.0 ! ! D20 D(4,3,9,11) 98.1719 -DE/DX = 0.0 ! ! D21 D(4,3,9,12) -23.407 -DE/DX = 0.0 ! ! D22 D(7,3,9,10) 35.2656 -DE/DX = 0.0 ! ! D23 D(7,3,9,11) -80.0409 -DE/DX = 0.0 ! ! D24 D(7,3,9,12) 158.3801 -DE/DX = 0.0 ! ! D25 D(3,9,12,2) 32.635 -DE/DX = 0.0 ! ! D26 D(3,9,12,13) -88.0518 -DE/DX = 0.0 ! ! D27 D(3,9,12,14) 156.2566 -DE/DX = 0.0 ! ! D28 D(10,9,12,2) 156.2566 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 35.5698 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -80.1218 -DE/DX = 0.0 ! ! D31 D(11,9,12,2) -88.0518 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 151.2614 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 35.5698 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C6H8|AT3815|31-Oct-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.2592718014,0.7155795723,-0.1558938575|C,0.1089 860263,1.4061610983,-0.1965890942|C,0.109007303,-1.4061592972,0.196589 2639|C,1.2592836355,-0.7155632929,0.1558730856|H,2.2236318267,1.178043 6488,-0.3510746058|H,0.0756844022,2.4694312882,-0.4193901731|H,0.07572 31078,-2.4694299018,0.4193909033|H,2.223653058,-1.1780152691,0.3510361 013|C,-1.2140900509,-0.7630542155,-0.1054966193|H,-2.0133803687,-1.219 7069583,0.5099042033|H,-1.474145831,-0.9928658959,-1.1620061436|C,-1.2 140978693,0.7630392585,0.1055200629|H,-1.474138131,0.992847749,1.16203 40706|H,-2.0134047401,1.2196818156,-0.5098668673||Version=EM64W-G09Rev 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 14:51:55 2017.