Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8224. 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 17-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\optimised_b utadiene_cis_freqAM!.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt 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 0. -0.73846 0.57488 H 0. -1.20525 1.54418 C 0. -1.49129 -0.50861 H 0. -1.06541 -1.49333 H 0. -2.5624 -0.44851 C 0. 0.73846 0.57488 H 0. 1.20525 1.54418 C 0. 1.49129 -0.50861 H 0. 2.5624 -0.44851 H 0. 1.06541 -1.49333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 estimate D2E/DX2 ! ! R2 R(1,3) 1.3194 estimate D2E/DX2 ! ! R3 R(1,6) 1.4769 estimate D2E/DX2 ! ! R4 R(3,4) 1.0729 estimate D2E/DX2 ! ! R5 R(3,5) 1.0728 estimate D2E/DX2 ! ! R6 R(6,7) 1.0758 estimate D2E/DX2 ! ! R7 R(6,8) 1.3194 estimate D2E/DX2 ! ! R8 R(8,9) 1.0728 estimate D2E/DX2 ! ! R9 R(8,10) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.4929 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.7145 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.7926 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.8197 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.5814 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.5988 estimate D2E/DX2 ! ! A7 A(1,6,7) 115.7145 estimate D2E/DX2 ! ! A8 A(1,6,8) 124.7926 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.4929 estimate D2E/DX2 ! ! A10 A(6,8,9) 121.5814 estimate D2E/DX2 ! ! A11 A(6,8,10) 121.8197 estimate D2E/DX2 ! ! A12 A(9,8,10) 116.5988 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(1,6,8,9) 180.0 estimate D2E/DX2 ! ! D10 D(1,6,8,10) 0.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.738455 0.574879 2 1 0 0.000000 -1.205250 1.544178 3 6 0 0.000000 -1.491290 -0.508607 4 1 0 0.000000 -1.065413 -1.493331 5 1 0 0.000000 -2.562398 -0.448514 6 6 0 0.000000 0.738455 0.574879 7 1 0 0.000000 1.205250 1.544178 8 6 0 0.000000 1.491290 -0.508607 9 1 0 0.000000 2.562398 -0.448514 10 1 0 0.000000 1.065413 -1.493331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075842 0.000000 3 C 1.319357 2.072618 0.000000 4 H 2.093895 3.040726 1.072871 0.000000 5 H 2.091435 2.410948 1.072792 1.825543 0.000000 6 C 1.476910 2.171987 2.479054 2.744346 3.455859 7 H 2.171987 2.410500 3.388990 3.792410 4.262158 8 C 2.479054 3.388990 2.982580 2.739783 4.054133 9 H 3.455859 4.262158 4.054133 3.775269 5.124795 10 H 2.744346 3.792410 2.739783 2.130826 3.775269 6 7 8 9 10 6 C 0.000000 7 H 1.075842 0.000000 8 C 1.319357 2.072618 0.000000 9 H 2.091435 2.410948 1.072792 0.000000 10 H 2.093895 3.040726 1.072871 1.825543 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.738455 0.574882 2 1 0 0.000000 1.205250 1.544180 3 6 0 0.000000 1.491290 -0.508605 4 1 0 0.000000 1.065413 -1.493329 5 1 0 0.000000 2.562398 -0.448511 6 6 0 0.000000 -0.738455 0.574882 7 1 0 0.000000 -1.205250 1.544180 8 6 0 0.000000 -1.491290 -0.508605 9 1 0 0.000000 -2.562398 -0.448511 10 1 0 0.000000 -1.065413 -1.493329 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2030174 5.9517429 4.6472481 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.0962273023 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= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=4.76D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.491046430938E-01 A.U. after 12 cycles NFock= 11 Conv=0.11D-08 -V/T= 1.0037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.04817 -0.95280 -0.80979 -0.67802 -0.63044 Alpha occ. eigenvalues -- -0.54945 -0.52638 -0.45795 -0.44180 -0.44139 Alpha occ. eigenvalues -- -0.35695 Alpha virt. eigenvalues -- 0.01292 0.07389 0.15842 0.19120 0.21504 Alpha virt. eigenvalues -- 0.21824 0.21862 0.23032 0.23447 0.23845 Alpha virt. eigenvalues -- 0.24753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113646 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.863881 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.325364 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847130 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849979 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113646 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.863881 0.000000 0.000000 0.000000 8 C 0.000000 4.325364 0.000000 0.000000 9 H 0.000000 0.000000 0.849979 0.000000 10 H 0.000000 0.000000 0.000000 0.847130 Mulliken charges: 1 1 C -0.113646 2 H 0.136119 3 C -0.325364 4 H 0.152870 5 H 0.150021 6 C -0.113646 7 H 0.136119 8 C -0.325364 9 H 0.150021 10 H 0.152870 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022473 3 C -0.022473 6 C 0.022473 8 C -0.022473 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0938 Tot= 0.0938 N-N= 7.109622730231D+01 E-N=-1.151367907454D+02 KE=-1.317118130332D+01 Symmetry A1 KE=-6.633817385834D+00 Symmetry A2 KE=-6.739310202302D-01 Symmetry B1 KE=-8.082498108072D-01 Symmetry B2 KE=-5.055183086449D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.019263189 0.014013847 2 1 0.000000000 -0.000998686 0.011025936 3 6 0.000000000 -0.008100819 -0.013682528 4 1 0.000000000 -0.002666400 -0.007172499 5 1 0.000000000 -0.005047668 -0.004184757 6 6 0.000000000 -0.019263189 0.014013847 7 1 0.000000000 0.000998686 0.011025936 8 6 0.000000000 0.008100819 -0.013682528 9 1 0.000000000 0.005047668 -0.004184757 10 1 0.000000000 0.002666400 -0.007172499 ------------------------------------------------------------------- Cartesian Forces: Max 0.019263189 RMS 0.008344289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029587337 RMS 0.008316245 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01071 0.02149 0.02149 0.03156 0.03156 Eigenvalues --- 0.03156 0.03156 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34926 0.36501 0.36501 0.36870 0.36870 Eigenvalues --- 0.36879 0.36879 0.62092 0.62092 RFO step: Lambda=-4.90291599D-03 EMin= 1.07137938D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03692256 RMS(Int)= 0.00034926 Iteration 2 RMS(Cart)= 0.00046808 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.59D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.01037 0.00000 0.02803 0.02803 2.06107 R2 2.49322 0.02959 0.00000 0.04728 0.04728 2.54050 R3 2.79096 -0.00245 0.00000 -0.00692 -0.00692 2.78404 R4 2.02743 0.00552 0.00000 0.01479 0.01479 2.04222 R5 2.02728 0.00481 0.00000 0.01286 0.01286 2.04014 R6 2.03305 0.01037 0.00000 0.02803 0.02803 2.06107 R7 2.49322 0.02959 0.00000 0.04728 0.04728 2.54050 R8 2.02728 0.00481 0.00000 0.01286 0.01286 2.04014 R9 2.02743 0.00552 0.00000 0.01479 0.01479 2.04222 A1 2.08554 0.00315 0.00000 0.02039 0.02039 2.10594 A2 2.01960 -0.00475 0.00000 -0.02750 -0.02750 1.99210 A3 2.17804 0.00160 0.00000 0.00711 0.00711 2.18515 A4 2.12616 0.00414 0.00000 0.02512 0.02512 2.15127 A5 2.12200 0.00245 0.00000 0.01486 0.01486 2.13686 A6 2.03503 -0.00659 0.00000 -0.03998 -0.03998 1.99506 A7 2.01960 -0.00475 0.00000 -0.02750 -0.02750 1.99210 A8 2.17804 0.00160 0.00000 0.00711 0.00711 2.18515 A9 2.08554 0.00315 0.00000 0.02039 0.02039 2.10594 A10 2.12200 0.00245 0.00000 0.01486 0.01486 2.13686 A11 2.12616 0.00414 0.00000 0.02512 0.02512 2.15127 A12 2.03503 -0.00659 0.00000 -0.03998 -0.03998 1.99506 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.029587 0.000450 NO RMS Force 0.008316 0.000300 NO Maximum Displacement 0.093241 0.001800 NO RMS Displacement 0.037099 0.001200 NO Predicted change in Energy=-2.486273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.736625 0.584414 2 1 0 0.000000 -1.182659 1.579713 3 6 0 0.000000 -1.511561 -0.514140 4 1 0 0.000000 -1.114754 -1.519351 5 1 0 0.000000 -2.589899 -0.462030 6 6 0 0.000000 0.736625 0.584414 7 1 0 0.000000 1.182659 1.579713 8 6 0 0.000000 1.511561 -0.514140 9 1 0 0.000000 2.589899 -0.462030 10 1 0 0.000000 1.114754 -1.519351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090673 0.000000 3 C 1.344375 2.119528 0.000000 4 H 2.137477 3.099809 1.080697 0.000000 5 H 2.128301 2.479725 1.079597 1.814933 0.000000 6 C 1.473250 2.162007 2.502231 2.802398 3.487235 7 H 2.162007 2.365319 3.412190 3.857760 4.289628 8 C 2.502231 3.412190 3.023121 2.812113 4.101790 9 H 3.487235 4.289628 4.101790 3.852581 5.179798 10 H 2.802398 3.857760 2.812113 2.229508 3.852581 6 7 8 9 10 6 C 0.000000 7 H 1.090673 0.000000 8 C 1.344375 2.119528 0.000000 9 H 2.128301 2.479725 1.079597 0.000000 10 H 2.137477 3.099809 1.080697 1.814933 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.736625 0.583082 2 1 0 0.000000 1.182659 1.578382 3 6 0 0.000000 1.511561 -0.515472 4 1 0 0.000000 1.114754 -1.520683 5 1 0 0.000000 2.589899 -0.463361 6 6 0 0.000000 -0.736625 0.583082 7 1 0 0.000000 -1.182659 1.578382 8 6 0 0.000000 -1.511561 -0.515472 9 1 0 0.000000 -2.589899 -0.463361 10 1 0 0.000000 -1.114754 -1.520683 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5103584 5.8288833 4.5389494 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5930065195 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= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\optimised_butadiene_cis_freqAM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=1.06D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.471916528431E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.001130614 -0.010588060 2 1 0.000000000 -0.001011296 0.000840579 3 6 0.000000000 0.007750497 0.010455659 4 1 0.000000000 -0.001006119 0.000224716 5 1 0.000000000 0.000121061 -0.000932893 6 6 0.000000000 0.001130614 -0.010588060 7 1 0.000000000 0.001011296 0.000840579 8 6 0.000000000 -0.007750497 0.010455659 9 1 0.000000000 -0.000121061 -0.000932893 10 1 0.000000000 0.001006119 0.000224716 ------------------------------------------------------------------- Cartesian Forces: Max 0.010588060 RMS 0.004369999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011922566 RMS 0.003097679 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.91D-03 DEPred=-2.49D-03 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 5.0454D-01 3.5751D-01 Trust test= 7.69D-01 RLast= 1.19D-01 DXMaxT set to 3.58D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01071 0.02175 0.02175 0.03156 0.03156 Eigenvalues --- 0.03156 0.03156 0.14693 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16173 0.22000 0.22042 Eigenvalues --- 0.33458 0.35984 0.36501 0.36870 0.36872 Eigenvalues --- 0.36879 0.36986 0.62092 0.85702 RFO step: Lambda=-2.49559850D-04 EMin= 1.07137938D-02 Quartic linear search produced a step of -0.17319. Iteration 1 RMS(Cart)= 0.00708364 RMS(Int)= 0.00000970 Iteration 2 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.00D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06107 0.00118 -0.00485 0.00877 0.00392 2.06499 R2 2.54050 -0.01192 -0.00819 -0.00545 -0.01364 2.52686 R3 2.78404 -0.00472 0.00120 -0.01268 -0.01148 2.77256 R4 2.04222 -0.00058 -0.00256 0.00192 -0.00064 2.04158 R5 2.04014 -0.00017 -0.00223 0.00243 0.00020 2.04034 R6 2.06107 0.00118 -0.00485 0.00877 0.00392 2.06499 R7 2.54050 -0.01192 -0.00819 -0.00545 -0.01364 2.52686 R8 2.04014 -0.00017 -0.00223 0.00243 0.00020 2.04034 R9 2.04222 -0.00058 -0.00256 0.00192 -0.00064 2.04158 A1 2.10594 -0.00036 -0.00353 0.00208 -0.00145 2.10449 A2 1.99210 0.00084 0.00476 -0.00180 0.00297 1.99507 A3 2.18515 -0.00048 -0.00123 -0.00029 -0.00152 2.18363 A4 2.15127 0.00053 -0.00435 0.00801 0.00366 2.15493 A5 2.13686 0.00068 -0.00257 0.00662 0.00404 2.14090 A6 1.99506 -0.00121 0.00692 -0.01462 -0.00770 1.98735 A7 1.99210 0.00084 0.00476 -0.00180 0.00297 1.99507 A8 2.18515 -0.00048 -0.00123 -0.00029 -0.00152 2.18363 A9 2.10594 -0.00036 -0.00353 0.00208 -0.00145 2.10449 A10 2.13686 0.00068 -0.00257 0.00662 0.00404 2.14090 A11 2.15127 0.00053 -0.00435 0.00801 0.00366 2.15493 A12 1.99506 -0.00121 0.00692 -0.01462 -0.00770 1.98735 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.011923 0.000450 NO RMS Force 0.003098 0.000300 NO Maximum Displacement 0.016739 0.001800 NO RMS Displacement 0.007083 0.001200 NO Predicted change in Energy=-2.120182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.733588 0.582768 2 1 0 0.000000 -1.183427 1.578631 3 6 0 0.000000 -1.502703 -0.511056 4 1 0 0.000000 -1.108172 -1.516801 5 1 0 0.000000 -2.581421 -0.464937 6 6 0 0.000000 0.733588 0.582768 7 1 0 0.000000 1.183427 1.578631 8 6 0 0.000000 1.502703 -0.511056 9 1 0 0.000000 2.581421 -0.464937 10 1 0 0.000000 1.108172 -1.516801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092747 0.000000 3 C 1.337157 2.113936 0.000000 4 H 2.132722 3.096346 1.080360 0.000000 5 H 2.124187 2.475996 1.079703 1.810215 0.000000 6 C 1.467176 2.160251 2.489467 2.792897 3.476632 7 H 2.160251 2.366853 3.403246 3.851379 4.283718 8 C 2.489467 3.403246 3.005405 2.797891 4.084384 9 H 3.476632 4.283718 4.084384 3.836602 5.162841 10 H 2.792897 3.851379 2.797891 2.216345 3.836602 6 7 8 9 10 6 C 0.000000 7 H 1.092747 0.000000 8 C 1.337157 2.113936 0.000000 9 H 2.124187 2.475996 1.079703 0.000000 10 H 2.132722 3.096346 1.080360 1.810215 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.733588 0.580957 2 1 0 0.000000 1.183427 1.576820 3 6 0 0.000000 1.502703 -0.512867 4 1 0 0.000000 1.108172 -1.518612 5 1 0 0.000000 2.581421 -0.466748 6 6 0 0.000000 -0.733588 0.580957 7 1 0 0.000000 -1.183427 1.576820 8 6 0 0.000000 -1.502703 -0.512867 9 1 0 0.000000 -2.581421 -0.466748 10 1 0 0.000000 -1.108172 -1.518612 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6276320 5.8874275 4.5801778 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7282695822 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= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\optimised_butadiene_cis_freqAM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=3.87D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469478714121E-01 A.U. after 9 cycles NFock= 8 Conv=0.84D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.001199074 -0.002217560 2 1 0.000000000 -0.000612952 0.000587190 3 6 0.000000000 0.001469199 0.002715857 4 1 0.000000000 -0.000667795 -0.000330500 5 1 0.000000000 -0.000260200 -0.000754988 6 6 0.000000000 0.001199074 -0.002217560 7 1 0.000000000 0.000612952 0.000587190 8 6 0.000000000 -0.001469199 0.002715857 9 1 0.000000000 0.000260200 -0.000754988 10 1 0.000000000 0.000667795 -0.000330500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002715857 RMS 0.001089439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001644971 RMS 0.000627472 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.44D-04 DEPred=-2.12D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-02 DXNew= 6.0126D-01 8.1606D-02 Trust test= 1.15D+00 RLast= 2.72D-02 DXMaxT set to 3.58D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01071 0.02173 0.02173 0.03156 0.03156 Eigenvalues --- 0.03156 0.03156 0.12215 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.22000 0.22205 Eigenvalues --- 0.33753 0.36501 0.36765 0.36870 0.36873 Eigenvalues --- 0.36879 0.38732 0.62092 0.78354 RFO step: Lambda=-4.92209132D-05 EMin= 1.07137938D-02 Quartic linear search produced a step of 0.16222. Iteration 1 RMS(Cart)= 0.00575820 RMS(Int)= 0.00001547 Iteration 2 RMS(Cart)= 0.00001441 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.80D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06499 0.00079 0.00064 0.00301 0.00365 2.06864 R2 2.52686 -0.00164 -0.00221 -0.00155 -0.00376 2.52310 R3 2.77256 0.00127 -0.00186 0.00472 0.00286 2.77542 R4 2.04158 0.00006 -0.00010 0.00055 0.00045 2.04203 R5 2.04034 0.00023 0.00003 0.00101 0.00104 2.04138 R6 2.06499 0.00079 0.00064 0.00301 0.00365 2.06864 R7 2.52686 -0.00164 -0.00221 -0.00155 -0.00376 2.52310 R8 2.04034 0.00023 0.00003 0.00101 0.00104 2.04138 R9 2.04158 0.00006 -0.00010 0.00055 0.00045 2.04203 A1 2.10449 -0.00062 -0.00023 -0.00357 -0.00381 2.10068 A2 1.99507 0.00003 0.00048 0.00017 0.00065 1.99572 A3 2.18363 0.00059 -0.00025 0.00340 0.00315 2.18678 A4 2.15493 0.00049 0.00059 0.00396 0.00456 2.15949 A5 2.14090 0.00054 0.00066 0.00409 0.00475 2.14565 A6 1.98735 -0.00103 -0.00125 -0.00806 -0.00930 1.97805 A7 1.99507 0.00003 0.00048 0.00017 0.00065 1.99572 A8 2.18363 0.00059 -0.00025 0.00340 0.00315 2.18678 A9 2.10449 -0.00062 -0.00023 -0.00357 -0.00381 2.10068 A10 2.14090 0.00054 0.00066 0.00409 0.00475 2.14565 A11 2.15493 0.00049 0.00059 0.00396 0.00456 2.15949 A12 1.98735 -0.00103 -0.00125 -0.00806 -0.00930 1.97805 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001645 0.000450 NO RMS Force 0.000627 0.000300 NO Maximum Displacement 0.020283 0.001800 NO RMS Displacement 0.005757 0.001200 NO Predicted change in Energy=-2.996694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.734343 0.581029 2 1 0 0.000000 -1.185629 1.578355 3 6 0 0.000000 -1.505754 -0.508741 4 1 0 0.000000 -1.118906 -1.517720 5 1 0 0.000000 -2.585094 -0.464318 6 6 0 0.000000 0.734343 0.581029 7 1 0 0.000000 1.185629 1.578355 8 6 0 0.000000 1.505754 -0.508741 9 1 0 0.000000 2.585094 -0.464318 10 1 0 0.000000 1.118906 -1.517720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094677 0.000000 3 C 1.335168 2.111504 0.000000 4 H 2.133691 3.096794 1.080598 0.000000 5 H 2.125566 2.476089 1.080253 1.805371 0.000000 6 C 1.468687 2.163551 2.491112 2.799872 3.480146 7 H 2.163551 2.371258 3.405806 3.859607 4.288457 8 C 2.491112 3.405806 3.011509 2.811918 4.091089 9 H 3.480146 4.288457 4.091089 3.850879 5.170188 10 H 2.799872 3.859607 2.811918 2.237812 3.850879 6 7 8 9 10 6 C 0.000000 7 H 1.094677 0.000000 8 C 1.335168 2.111504 0.000000 9 H 2.125566 2.476089 1.080253 0.000000 10 H 2.133691 3.096794 1.080598 1.805371 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.734343 0.579026 2 1 0 0.000000 1.185629 1.576352 3 6 0 0.000000 1.505754 -0.510744 4 1 0 0.000000 1.118906 -1.519723 5 1 0 0.000000 2.585094 -0.466322 6 6 0 0.000000 -0.734343 0.579026 7 1 0 0.000000 -1.185629 1.576352 8 6 0 0.000000 -1.505754 -0.510744 9 1 0 0.000000 -2.585094 -0.466322 10 1 0 0.000000 -1.118906 -1.519723 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7146760 5.8639342 4.5701975 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7040137571 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= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\optimised_butadiene_cis_freqAM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=1.97D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469160446019E-01 A.U. after 10 cycles NFock= 9 Conv=0.14D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000379544 0.000297226 2 1 0.000000000 0.000096059 -0.000001417 3 6 0.000000000 0.000068062 0.000071292 4 1 0.000000000 -0.000181757 -0.000136466 5 1 0.000000000 -0.000070310 -0.000230634 6 6 0.000000000 -0.000379544 0.000297226 7 1 0.000000000 -0.000096059 -0.000001417 8 6 0.000000000 -0.000068062 0.000071292 9 1 0.000000000 0.000070310 -0.000230634 10 1 0.000000000 0.000181757 -0.000136466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379544 RMS 0.000155164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347752 RMS 0.000141685 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.18D-05 DEPred=-3.00D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 6.0126D-01 5.8100D-02 Trust test= 1.06D+00 RLast= 1.94D-02 DXMaxT set to 3.58D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01071 0.02170 0.02170 0.03156 0.03156 Eigenvalues --- 0.03156 0.03156 0.09615 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16543 0.22000 0.22395 Eigenvalues --- 0.34758 0.36501 0.36868 0.36870 0.36879 Eigenvalues --- 0.36957 0.42393 0.62092 0.78564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.34330840D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07758 -0.07758 Iteration 1 RMS(Cart)= 0.00105641 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.84D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06864 -0.00004 0.00028 -0.00003 0.00025 2.06889 R2 2.52310 0.00035 -0.00029 0.00047 0.00018 2.52328 R3 2.77542 -0.00029 0.00022 -0.00116 -0.00094 2.77448 R4 2.04203 0.00006 0.00003 0.00019 0.00023 2.04226 R5 2.04138 0.00006 0.00008 0.00020 0.00028 2.04166 R6 2.06864 -0.00004 0.00028 -0.00003 0.00025 2.06889 R7 2.52310 0.00035 -0.00029 0.00047 0.00018 2.52328 R8 2.04138 0.00006 0.00008 0.00020 0.00028 2.04166 R9 2.04203 0.00006 0.00003 0.00019 0.00023 2.04226 A1 2.10068 0.00009 -0.00030 0.00062 0.00033 2.10101 A2 1.99572 -0.00009 0.00005 -0.00060 -0.00055 1.99517 A3 2.18678 0.00001 0.00024 -0.00002 0.00022 2.18701 A4 2.15949 0.00014 0.00035 0.00100 0.00135 2.16084 A5 2.14565 0.00017 0.00037 0.00120 0.00157 2.14721 A6 1.97805 -0.00031 -0.00072 -0.00220 -0.00292 1.97513 A7 1.99572 -0.00009 0.00005 -0.00060 -0.00055 1.99517 A8 2.18678 0.00001 0.00024 -0.00002 0.00022 2.18701 A9 2.10068 0.00009 -0.00030 0.00062 0.00033 2.10101 A10 2.14565 0.00017 0.00037 0.00120 0.00157 2.14721 A11 2.15949 0.00014 0.00035 0.00100 0.00135 2.16084 A12 1.97805 -0.00031 -0.00072 -0.00220 -0.00292 1.97513 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.003028 0.001800 NO RMS Displacement 0.001057 0.001200 YES Predicted change in Energy=-1.652538D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.734095 0.581331 2 1 0 0.000000 -1.184883 1.579029 3 6 0 0.000000 -1.505807 -0.508344 4 1 0 0.000000 -1.120508 -1.518046 5 1 0 0.000000 -2.585351 -0.465364 6 6 0 0.000000 0.734095 0.581331 7 1 0 0.000000 1.184883 1.579029 8 6 0 0.000000 1.505807 -0.508344 9 1 0 0.000000 2.585351 -0.465364 10 1 0 0.000000 1.120508 -1.518046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094811 0.000000 3 C 1.335264 2.111899 0.000000 4 H 2.134643 3.097744 1.080719 0.000000 5 H 2.126669 2.478075 1.080400 1.803858 0.000000 6 C 1.468190 2.162840 2.490894 2.801239 3.480560 7 H 2.162840 2.369766 3.405428 3.860920 4.288847 8 C 2.490894 3.405428 3.011613 2.813722 4.091384 9 H 3.480560 4.288847 4.091384 3.852471 5.170703 10 H 2.801239 3.860920 2.813722 2.241017 3.852471 6 7 8 9 10 6 C 0.000000 7 H 1.094811 0.000000 8 C 1.335264 2.111899 0.000000 9 H 2.126669 2.478075 1.080400 0.000000 10 H 2.134643 3.097744 1.080719 1.803858 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.734095 0.579095 2 1 0 0.000000 1.184883 1.576793 3 6 0 0.000000 1.505807 -0.510580 4 1 0 0.000000 1.120508 -1.520282 5 1 0 0.000000 2.585351 -0.467600 6 6 0 0.000000 -0.734095 0.579095 7 1 0 0.000000 -1.184883 1.576793 8 6 0 0.000000 -1.505807 -0.510580 9 1 0 0.000000 -2.585351 -0.467600 10 1 0 0.000000 -1.120508 -1.520282 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7092045 5.8638409 4.5698744 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7010243394 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= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\optimised_butadiene_cis_freqAM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=2.80D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469142807042E-01 A.U. after 7 cycles NFock= 6 Conv=0.93D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.000091677 0.000135713 2 1 0.000000000 0.000035117 -0.000082508 3 6 0.000000000 -0.000019720 -0.000009766 4 1 0.000000000 -0.000024194 -0.000009518 5 1 0.000000000 0.000016992 -0.000033922 6 6 0.000000000 0.000091677 0.000135713 7 1 0.000000000 -0.000035117 -0.000082508 8 6 0.000000000 0.000019720 -0.000009766 9 1 0.000000000 -0.000016992 -0.000033922 10 1 0.000000000 0.000024194 -0.000009518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135713 RMS 0.000049975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089649 RMS 0.000033844 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.76D-06 DEPred=-1.65D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-03 DXNew= 6.0126D-01 1.5847D-02 Trust test= 1.07D+00 RLast= 5.28D-03 DXMaxT set to 3.58D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01071 0.02170 0.02170 0.03156 0.03156 Eigenvalues --- 0.03156 0.03156 0.08818 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16594 0.22000 0.22630 Eigenvalues --- 0.35367 0.36501 0.36866 0.36870 0.36879 Eigenvalues --- 0.36889 0.44499 0.62092 0.78290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.53736111D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07556 -0.07793 0.00237 Iteration 1 RMS(Cart)= 0.00019646 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.30D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06889 -0.00009 0.00001 -0.00025 -0.00024 2.06865 R2 2.52328 0.00006 0.00002 0.00004 0.00006 2.52335 R3 2.77448 0.00008 -0.00008 0.00026 0.00018 2.77466 R4 2.04226 0.00000 0.00002 -0.00001 0.00001 2.04227 R5 2.04166 -0.00002 0.00002 -0.00006 -0.00005 2.04161 R6 2.06889 -0.00009 0.00001 -0.00025 -0.00024 2.06865 R7 2.52328 0.00006 0.00002 0.00004 0.00006 2.52335 R8 2.04166 -0.00002 0.00002 -0.00006 -0.00005 2.04161 R9 2.04226 0.00000 0.00002 -0.00001 0.00001 2.04227 A1 2.10101 0.00001 0.00003 0.00003 0.00006 2.10107 A2 1.99517 0.00002 -0.00004 0.00011 0.00007 1.99524 A3 2.18701 -0.00003 0.00001 -0.00014 -0.00013 2.18688 A4 2.16084 0.00001 0.00009 0.00004 0.00013 2.16097 A5 2.14721 0.00003 0.00011 0.00013 0.00024 2.14745 A6 1.97513 -0.00004 -0.00020 -0.00017 -0.00037 1.97476 A7 1.99517 0.00002 -0.00004 0.00011 0.00007 1.99524 A8 2.18701 -0.00003 0.00001 -0.00014 -0.00013 2.18688 A9 2.10101 0.00001 0.00003 0.00003 0.00006 2.10107 A10 2.14721 0.00003 0.00011 0.00013 0.00024 2.14745 A11 2.16084 0.00001 0.00009 0.00004 0.00013 2.16097 A12 1.97513 -0.00004 -0.00020 -0.00017 -0.00037 1.97476 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000636 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-6.199962D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3353 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.4682 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0807 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0804 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0948 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3353 -DE/DX = 0.0001 ! ! R8 R(8,9) 1.0804 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.379 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.3148 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.3063 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.8071 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.0263 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.1666 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.3148 -DE/DX = 0.0 ! ! A8 A(1,6,8) 125.3063 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.379 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.0263 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.8071 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1666 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) 180.0 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 0.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.734095 0.581331 2 1 0 0.000000 -1.184883 1.579029 3 6 0 0.000000 -1.505807 -0.508344 4 1 0 0.000000 -1.120508 -1.518046 5 1 0 0.000000 -2.585351 -0.465364 6 6 0 0.000000 0.734095 0.581331 7 1 0 0.000000 1.184883 1.579029 8 6 0 0.000000 1.505807 -0.508344 9 1 0 0.000000 2.585351 -0.465364 10 1 0 0.000000 1.120508 -1.518046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094811 0.000000 3 C 1.335264 2.111899 0.000000 4 H 2.134643 3.097744 1.080719 0.000000 5 H 2.126669 2.478075 1.080400 1.803858 0.000000 6 C 1.468190 2.162840 2.490894 2.801239 3.480560 7 H 2.162840 2.369766 3.405428 3.860920 4.288847 8 C 2.490894 3.405428 3.011613 2.813722 4.091384 9 H 3.480560 4.288847 4.091384 3.852471 5.170703 10 H 2.801239 3.860920 2.813722 2.241017 3.852471 6 7 8 9 10 6 C 0.000000 7 H 1.094811 0.000000 8 C 1.335264 2.111899 0.000000 9 H 2.126669 2.478075 1.080400 0.000000 10 H 2.134643 3.097744 1.080719 1.803858 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.734095 0.579095 2 1 0 0.000000 1.184883 1.576793 3 6 0 0.000000 1.505807 -0.510580 4 1 0 0.000000 1.120508 -1.520282 5 1 0 0.000000 2.585351 -0.467600 6 6 0 0.000000 -0.734095 0.579095 7 1 0 0.000000 -1.184883 1.576793 8 6 0 0.000000 -1.505807 -0.510580 9 1 0 0.000000 -2.585351 -0.467600 10 1 0 0.000000 -1.120508 -1.520282 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7092045 5.8638409 4.5698744 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.03447 -0.94039 -0.80965 -0.67663 -0.62062 Alpha occ. eigenvalues -- -0.55078 -0.52091 -0.45600 -0.43939 -0.43743 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07398 0.16140 0.18986 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23004 0.23271 0.23403 Alpha virt. eigenvalues -- 0.24473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113767 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862328 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.323707 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.848469 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851730 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113767 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862328 0.000000 0.000000 0.000000 8 C 0.000000 4.323707 0.000000 0.000000 9 H 0.000000 0.000000 0.851730 0.000000 10 H 0.000000 0.000000 0.000000 0.848469 Mulliken charges: 1 1 C -0.113767 2 H 0.137672 3 C -0.323707 4 H 0.151531 5 H 0.148270 6 C -0.113767 7 H 0.137672 8 C -0.323707 9 H 0.148270 10 H 0.151531 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023905 3 C -0.023905 6 C 0.023905 8 C -0.023905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0734 Tot= 0.0734 N-N= 7.070102433936D+01 E-N=-1.145172849997D+02 KE=-1.311503415699D+01 Symmetry A1 KE=-6.605574398174D+00 Symmetry A2 KE=-6.697894474454D-01 Symmetry B1 KE=-8.049295786900D-01 Symmetry B2 KE=-5.034740732682D+00 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C4H6|JD2613|17-Nov-2015|0 ||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Requ ired||0,1|C,0.,-0.7340949971,0.5813309819|H,0.,-1.1848829066,1.5790292 146|C,0.,-1.5058066401,-0.5083440988|H,0.,-1.1205084384,-1.518046137|H ,0.,-2.5853513221,-0.4653642107|C,0.,0.7340949971,0.5813309819|H,0.,1. 1848829066,1.5790292146|C,0.,1.5058066401,-0.5083440988|H,0.,2.5853513 221,-0.4653642107|H,0.,1.1205084384,-1.518046137||Version=EM64W-G09Rev D.01|State=1-A1|HF=0.0469143|RMSD=9.256e-009|RMSF=4.998e-005|Dipole=0. ,0.,0.0288735|PG=C02V [SGV(C4H6)]||@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 17 17:10:55 2015.