Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4216. 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 20-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\butadiene am1 attempt 2 (1).chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq am1 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=700000,71=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=700000,71=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. 1.45167 -0.54116 H 0. 0.92086 -1.47021 H 0. 2.52167 -0.53844 C 0. 0.77342 0.63211 H 0. 1.30423 1.56116 C 0. -0.77342 0.63211 H 0. -1.30423 1.56116 C 0. -1.45167 -0.54116 H 0. -0.92086 -1.47021 H 0. -2.52167 -0.53844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.5468 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0318 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.7413 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.7413 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.0318 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.2269 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 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 1.451670 -0.541155 2 1 0 0.000000 0.920860 -1.470209 3 1 0 0.000000 2.521667 -0.538443 4 6 0 0.000000 0.773419 0.632106 5 1 0 0.000000 1.304230 1.561160 6 6 0 0.000000 -0.773419 0.632106 7 1 0 0.000000 -1.304230 1.561160 8 6 0 0.000000 -1.451670 -0.541155 9 1 0 0.000000 -0.920860 -1.470209 10 1 0 0.000000 -2.521667 -0.538443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.515466 2.700058 3.496824 1.546839 2.275910 7 H 3.466225 3.760349 4.364151 2.275910 2.608459 8 C 2.903341 2.547949 3.973338 2.515466 3.466225 9 H 2.547949 1.841721 3.566396 2.700058 3.760349 10 H 3.973338 3.566396 5.043334 3.496824 4.364151 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.107479 0.000000 9 H 2.107479 3.055514 1.070000 0.000000 10 H 2.103938 2.427032 1.070000 1.852234 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 1.451670 -0.547703 2 1 0 0.000000 0.920860 -1.476757 3 1 0 0.000000 2.521667 -0.544990 4 6 0 0.000000 0.773419 0.625559 5 1 0 0.000000 1.304230 1.554612 6 6 0 0.000000 -0.773419 0.625559 7 1 0 0.000000 -1.304230 1.554612 8 6 0 0.000000 -1.451670 -0.547703 9 1 0 0.000000 -0.920860 -1.476757 10 1 0 0.000000 -2.521667 -0.544990 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1132859 6.0971601 4.6225586 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 70.0438304329 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) (B2) (B1) (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=2.74D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.640327147343E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0048 ********************************************************************** 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) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.31155 -1.12298 -0.87752 -0.71398 -0.62496 Alpha occ. eigenvalues -- -0.54507 -0.51618 -0.45776 -0.44238 -0.42766 Alpha occ. eigenvalues -- -0.34589 Alpha virt. eigenvalues -- 0.01918 0.07509 0.13818 0.15439 0.16386 Alpha virt. eigenvalues -- 0.17288 0.18742 0.19475 0.20376 0.20871 Alpha virt. eigenvalues -- 0.21773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.218093 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.884724 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.885809 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138954 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872419 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138954 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 H 0.000000 0.000000 0.000000 0.000000 4 C 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 0.872419 0.000000 0.000000 0.000000 8 C 0.000000 4.218093 0.000000 0.000000 9 H 0.000000 0.000000 0.884724 0.000000 10 H 0.000000 0.000000 0.000000 0.885809 Mulliken charges: 1 1 C -0.218093 2 H 0.115276 3 H 0.114191 4 C -0.138954 5 H 0.127581 6 C -0.138954 7 H 0.127581 8 C -0.218093 9 H 0.115276 10 H 0.114191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011373 4 C -0.011373 6 C -0.011373 8 C 0.011373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0079 Tot= 0.0079 N-N= 7.004383043287D+01 E-N=-1.117992888415D+02 KE=-1.338849404421D+01 Symmetry A1 KE=-6.874492209732D+00 Symmetry A2 KE=-6.317917243638D-01 Symmetry B1 KE=-7.610713954996D-01 Symmetry B2 KE=-5.121138714615D+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 -0.024159058 0.045866107 2 1 0.000000000 -0.000576575 -0.020511328 3 1 0.000000000 0.019247927 -0.004648094 4 6 0.000000000 -0.060348436 -0.040200710 5 1 0.000000000 0.001528679 0.019494025 6 6 0.000000000 0.060348436 -0.040200710 7 1 0.000000000 -0.001528679 0.019494025 8 6 0.000000000 0.024159058 0.045866107 9 1 0.000000000 0.000576575 -0.020511328 10 1 0.000000000 -0.019247927 -0.004648094 ------------------------------------------------------------------- Cartesian Forces: Max 0.060348436 RMS 0.024685865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064307463 RMS 0.016623207 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 --- 0.00230 0.01462 0.01462 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.27922 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-2.92489959D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.946 Iteration 1 RMS(Cart)= 0.11475402 RMS(Int)= 0.00531991 Iteration 2 RMS(Cart)= 0.00715551 RMS(Int)= 0.00001967 Iteration 3 RMS(Cart)= 0.00003087 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.72D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01810 0.00000 0.04265 0.04265 2.06466 R2 2.02201 0.01924 0.00000 0.04534 0.04534 2.06735 R3 2.56096 -0.02067 0.00000 -0.03442 -0.03442 2.52654 R4 2.02201 0.01768 0.00000 0.04168 0.04168 2.06369 R5 2.92310 -0.06431 0.00000 -0.19732 -0.19732 2.72578 R6 2.02201 0.01768 0.00000 0.04168 0.04168 2.06369 R7 2.56096 -0.02067 0.00000 -0.03442 -0.03442 2.52654 R8 2.02201 0.01810 0.00000 0.04265 0.04265 2.06466 R9 2.02201 0.01924 0.00000 0.04534 0.04534 2.06735 A1 2.09241 -0.00969 0.00000 -0.04844 -0.04844 2.04397 A2 2.09836 0.00988 0.00000 0.04939 0.04939 2.14775 A3 2.09241 -0.00019 0.00000 -0.00095 -0.00095 2.09147 A4 2.09836 -0.00252 0.00000 0.00058 0.00058 2.09893 A5 2.09495 0.02192 0.00000 0.08322 0.08322 2.17817 A6 2.08988 -0.01939 0.00000 -0.08380 -0.08380 2.00608 A7 2.08988 -0.01939 0.00000 -0.08380 -0.08380 2.00608 A8 2.09495 0.02192 0.00000 0.08322 0.08322 2.17817 A9 2.09836 -0.00252 0.00000 0.00058 0.00058 2.09893 A10 2.09836 0.00988 0.00000 0.04939 0.04939 2.14775 A11 2.09241 -0.00019 0.00000 -0.00095 -0.00095 2.09147 A12 2.09241 -0.00969 0.00000 -0.04844 -0.04844 2.04397 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.064307 0.000450 NO RMS Force 0.016623 0.000300 NO Maximum Displacement 0.286435 0.001800 NO RMS Displacement 0.118118 0.001200 NO Predicted change in Energy=-1.589882D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.484248 -0.525048 2 1 0 0.000000 1.072435 -1.537037 3 1 0 0.000000 2.574132 -0.430314 4 6 0 0.000000 0.721211 0.572818 5 1 0 0.000000 1.181699 1.563041 6 6 0 0.000000 -0.721211 0.572818 7 1 0 0.000000 -1.181699 1.563041 8 6 0 0.000000 -1.484248 -0.525048 9 1 0 0.000000 -1.072435 -1.537037 10 1 0 0.000000 -2.574132 -0.430314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092571 0.000000 3 H 1.093993 1.865457 0.000000 4 C 1.336988 2.138889 2.107034 0.000000 5 H 2.109895 3.102003 2.431530 1.092058 0.000000 6 C 2.463607 2.769234 3.444642 1.442422 2.145136 7 H 3.386354 3.832963 4.252027 2.145136 2.363398 8 C 2.968496 2.749682 4.059486 2.463607 3.386354 9 H 2.749682 2.144870 3.810812 2.769234 3.832963 10 H 4.059486 3.810812 5.148264 3.444642 4.252027 6 7 8 9 10 6 C 0.000000 7 H 1.092058 0.000000 8 C 1.336988 2.109895 0.000000 9 H 2.138889 3.102003 1.092571 0.000000 10 H 2.107034 2.431530 1.093993 1.865457 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 1.484248 -0.517202 2 1 0 0.000000 1.072435 -1.529191 3 1 0 0.000000 2.574132 -0.422468 4 6 0 0.000000 0.721211 0.580664 5 1 0 0.000000 1.181699 1.570887 6 6 0 0.000000 -0.721211 0.580664 7 1 0 0.000000 -1.181699 1.570887 8 6 0 0.000000 -1.484248 -0.517202 9 1 0 0.000000 -1.072435 -1.529191 10 1 0 0.000000 -2.574132 -0.422468 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5868011 6.0275942 4.6624724 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 70.2189659922 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: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\butadiene am1 attempt 2 (1).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) (A1) (B2) (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=2 I1= 1 I= 10 J= 3 Cut=1.00D-07 Err=1.99D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.494924331995E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 1.0037 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 0.000211615 0.007049200 2 1 0.000000000 0.000880302 -0.003006940 3 1 0.000000000 0.003347965 -0.003504254 4 6 0.000000000 0.001812455 -0.008339710 5 1 0.000000000 0.004103053 0.007801704 6 6 0.000000000 -0.001812455 -0.008339710 7 1 0.000000000 -0.004103053 0.007801704 8 6 0.000000000 -0.000211615 0.007049200 9 1 0.000000000 -0.000880302 -0.003006940 10 1 0.000000000 -0.003347965 -0.003504254 ------------------------------------------------------------------- Cartesian Forces: Max 0.008339710 RMS 0.003946126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010355390 RMS 0.003513726 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= -1.45D-02 DEPred=-1.59D-02 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.15D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01515 0.01515 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15375 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16462 0.21161 0.22000 Eigenvalues --- 0.33933 0.35114 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38721 0.53930 0.55276 RFO step: Lambda=-1.49980298D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00960. Iteration 1 RMS(Cart)= 0.03506580 RMS(Int)= 0.00021665 Iteration 2 RMS(Cart)= 0.00023529 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.52D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06466 0.00245 0.00041 0.00839 0.00880 2.07346 R2 2.06735 0.00303 0.00044 0.01006 0.01049 2.07784 R3 2.52654 0.00209 -0.00033 0.00246 0.00213 2.52867 R4 2.06369 0.00880 0.00040 0.02549 0.02589 2.08959 R5 2.72578 0.01036 -0.00189 0.02921 0.02731 2.75309 R6 2.06369 0.00880 0.00040 0.02549 0.02589 2.08959 R7 2.52654 0.00209 -0.00033 0.00246 0.00213 2.52867 R8 2.06466 0.00245 0.00041 0.00839 0.00880 2.07346 R9 2.06735 0.00303 0.00044 0.01006 0.01049 2.07784 A1 2.04397 -0.00395 -0.00046 -0.02654 -0.02701 2.01696 A2 2.14775 0.00008 0.00047 0.00240 0.00287 2.15062 A3 2.09147 0.00387 -0.00001 0.02415 0.02414 2.11561 A4 2.09893 -0.00236 0.00001 -0.01154 -0.01153 2.08740 A5 2.17817 0.00383 0.00080 0.02079 0.02159 2.19976 A6 2.00608 -0.00147 -0.00080 -0.00926 -0.01006 1.99602 A7 2.00608 -0.00147 -0.00080 -0.00926 -0.01006 1.99602 A8 2.17817 0.00383 0.00080 0.02079 0.02159 2.19976 A9 2.09893 -0.00236 0.00001 -0.01154 -0.01153 2.08740 A10 2.14775 0.00008 0.00047 0.00240 0.00287 2.15062 A11 2.09147 0.00387 -0.00001 0.02415 0.02414 2.11561 A12 2.04397 -0.00395 -0.00046 -0.02654 -0.02701 2.01696 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.010355 0.000450 NO RMS Force 0.003514 0.000300 NO Maximum Displacement 0.103264 0.001800 NO RMS Displacement 0.035064 0.001200 NO Predicted change in Energy=-7.582999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.515665 -0.518848 2 1 0 0.000000 1.127080 -1.544960 3 1 0 0.000000 2.611320 -0.426422 4 6 0 0.000000 0.728437 0.563200 5 1 0 0.000000 1.184592 1.570489 6 6 0 0.000000 -0.728437 0.563200 7 1 0 0.000000 -1.184592 1.570489 8 6 0 0.000000 -1.515665 -0.518848 9 1 0 0.000000 -1.127080 -1.544960 10 1 0 0.000000 -2.611320 -0.426422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097225 0.000000 3 H 1.099547 1.858519 0.000000 4 C 1.338116 2.145520 2.127111 0.000000 5 H 2.115404 3.115979 2.454222 1.105761 0.000000 6 C 2.491349 2.808431 3.483294 1.456875 2.162016 7 H 3.414193 3.879413 4.289127 2.162016 2.369185 8 C 3.031329 2.834961 4.128020 2.491349 3.414193 9 H 2.834961 2.254160 3.902148 2.808431 3.879413 10 H 4.128020 3.902148 5.222640 3.483294 4.289127 6 7 8 9 10 6 C 0.000000 7 H 1.105761 0.000000 8 C 1.338116 2.115404 0.000000 9 H 2.145520 3.115979 1.097225 0.000000 10 H 2.127111 2.454222 1.099547 1.858519 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 1.515665 -0.509863 2 1 0 0.000000 1.127080 -1.535974 3 1 0 0.000000 2.611320 -0.417437 4 6 0 0.000000 0.728437 0.572186 5 1 0 0.000000 1.184592 1.579474 6 6 0 0.000000 -0.728437 0.572186 7 1 0 0.000000 -1.184592 1.579474 8 6 0 0.000000 -1.515665 -0.509863 9 1 0 0.000000 -1.127080 -1.535974 10 1 0 0.000000 -2.611320 -0.417437 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8649171 5.8087988 4.5438028 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 69.8775330332 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: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\butadiene am1 attempt 2 (1).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) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (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=2 I1= 1 I= 10 J= 5 Cut=1.00D-07 Err=1.37D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.489420721737E-01 A.U. after 10 cycles NFock= 9 Conv=0.14D-08 -V/T= 1.0037 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 -0.002850684 0.004759042 2 1 0.000000000 0.000239291 0.000175999 3 1 0.000000000 -0.001165992 -0.001079258 4 6 0.000000000 -0.004532229 -0.003459602 5 1 0.000000000 -0.000522124 -0.000396181 6 6 0.000000000 0.004532229 -0.003459602 7 1 0.000000000 0.000522124 -0.000396181 8 6 0.000000000 0.002850684 0.004759042 9 1 0.000000000 -0.000239291 0.000175999 10 1 0.000000000 0.001165992 -0.001079258 ------------------------------------------------------------------- Cartesian Forces: Max 0.004759042 RMS 0.002102807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008831737 RMS 0.002196163 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.50D-04 DEPred=-7.58D-04 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 8.07D-02 DXNew= 8.4853D-01 2.4211D-01 Trust test= 7.26D-01 RLast= 8.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01513 0.01513 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11856 0.16000 0.16000 Eigenvalues --- 0.16000 0.16048 0.16490 0.22000 0.24056 Eigenvalues --- 0.31329 0.37117 0.37230 0.37230 0.37230 Eigenvalues --- 0.37852 0.42158 0.53930 0.67883 RFO step: Lambda=-2.41001385D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.20629. Iteration 1 RMS(Cart)= 0.01526304 RMS(Int)= 0.00007209 Iteration 2 RMS(Cart)= 0.00007096 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.65D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07346 -0.00025 -0.00181 0.00264 0.00082 2.07428 R2 2.07784 -0.00125 -0.00216 0.00106 -0.00110 2.07674 R3 2.52867 -0.00534 -0.00044 -0.00706 -0.00750 2.52117 R4 2.08959 -0.00058 -0.00534 0.00900 0.00366 2.09324 R5 2.75309 -0.00883 -0.00563 -0.01285 -0.01849 2.73461 R6 2.08959 -0.00058 -0.00534 0.00900 0.00366 2.09324 R7 2.52867 -0.00534 -0.00044 -0.00706 -0.00750 2.52117 R8 2.07346 -0.00025 -0.00181 0.00264 0.00082 2.07428 R9 2.07784 -0.00125 -0.00216 0.00106 -0.00110 2.07674 A1 2.01696 -0.00079 0.00557 -0.01436 -0.00878 2.00818 A2 2.15062 -0.00045 -0.00059 -0.00194 -0.00253 2.14808 A3 2.11561 0.00124 -0.00498 0.01630 0.01132 2.12693 A4 2.08740 0.00145 0.00238 0.00112 0.00350 2.09090 A5 2.19976 -0.00224 -0.00445 -0.00071 -0.00516 2.19460 A6 1.99602 0.00079 0.00208 -0.00041 0.00166 1.99768 A7 1.99602 0.00079 0.00208 -0.00041 0.00166 1.99768 A8 2.19976 -0.00224 -0.00445 -0.00071 -0.00516 2.19460 A9 2.08740 0.00145 0.00238 0.00112 0.00350 2.09090 A10 2.15062 -0.00045 -0.00059 -0.00194 -0.00253 2.14808 A11 2.11561 0.00124 -0.00498 0.01630 0.01132 2.12693 A12 2.01696 -0.00079 0.00557 -0.01436 -0.00878 2.00818 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008832 0.000450 NO RMS Force 0.002196 0.000300 NO Maximum Displacement 0.039407 0.001800 NO RMS Displacement 0.015282 0.001200 NO Predicted change in Energy=-1.613487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.502857 -0.516281 2 1 0 0.000000 1.106227 -1.539777 3 1 0 0.000000 2.599305 -0.441967 4 6 0 0.000000 0.723546 0.566597 5 1 0 0.000000 1.182176 1.574887 6 6 0 0.000000 -0.723546 0.566597 7 1 0 0.000000 -1.182176 1.574887 8 6 0 0.000000 -1.502857 -0.516281 9 1 0 0.000000 -1.106227 -1.539777 10 1 0 0.000000 -2.599305 -0.441967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097661 0.000000 3 H 1.098964 1.853232 0.000000 4 C 1.334148 2.140854 2.129712 0.000000 5 H 2.115614 3.115590 2.464945 1.107696 0.000000 6 C 2.475782 2.790139 3.472541 1.447092 2.156020 7 H 3.403290 3.864960 4.285708 2.156020 2.364351 8 C 3.005714 2.802652 4.102835 2.475782 3.403290 9 H 2.802652 2.212453 3.864732 2.790139 3.864960 10 H 4.102835 3.864732 5.198610 3.472541 4.285708 6 7 8 9 10 6 C 0.000000 7 H 1.107696 0.000000 8 C 1.334148 2.115614 0.000000 9 H 2.140854 3.115590 1.097661 0.000000 10 H 2.129712 2.464945 1.098964 1.853232 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 1.502857 -0.509284 2 1 0 0.000000 1.106227 -1.532779 3 1 0 0.000000 2.599305 -0.434969 4 6 0 0.000000 0.723546 0.573594 5 1 0 0.000000 1.182176 1.581885 6 6 0 0.000000 -0.723546 0.573594 7 1 0 0.000000 -1.182176 1.581885 8 6 0 0.000000 -1.502857 -0.509284 9 1 0 0.000000 -1.106227 -1.532779 10 1 0 0.000000 -2.599305 -0.434969 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8222365 5.8989692 4.5967137 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 70.0180107900 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: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\butadiene am1 attempt 2 (1).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) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (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=2 I1= 1 I= 10 J= 5 Cut=1.00D-07 Err=1.78D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488141797167E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-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 0.001508917 -0.000901425 2 1 0.000000000 0.000212915 -0.000062793 3 1 0.000000000 -0.000822546 -0.000221687 4 6 0.000000000 0.001879215 0.002522718 5 1 0.000000000 -0.000490096 -0.001336813 6 6 0.000000000 -0.001879215 0.002522718 7 1 0.000000000 0.000490096 -0.001336813 8 6 0.000000000 -0.001508917 -0.000901425 9 1 0.000000000 -0.000212915 -0.000062793 10 1 0.000000000 0.000822546 -0.000221687 ------------------------------------------------------------------- Cartesian Forces: Max 0.002522718 RMS 0.001025905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002288405 RMS 0.000682773 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.28D-04 DEPred=-1.61D-04 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 8.4853D-01 9.4467D-02 Trust test= 7.93D-01 RLast= 3.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01514 0.01514 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11588 0.16000 0.16000 Eigenvalues --- 0.16000 0.16090 0.16440 0.22000 0.22941 Eigenvalues --- 0.36158 0.37230 0.37230 0.37230 0.37337 Eigenvalues --- 0.38926 0.41579 0.53930 0.76488 RFO step: Lambda=-1.73832790D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.17332. Iteration 1 RMS(Cart)= 0.00121044 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.04D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07428 -0.00002 -0.00014 -0.00015 -0.00030 2.07398 R2 2.07674 -0.00084 0.00019 -0.00234 -0.00215 2.07459 R3 2.52117 0.00149 0.00130 0.00039 0.00169 2.52286 R4 2.09324 -0.00142 -0.00063 -0.00317 -0.00380 2.08944 R5 2.73461 0.00229 0.00320 0.00075 0.00395 2.73856 R6 2.09324 -0.00142 -0.00063 -0.00317 -0.00380 2.08944 R7 2.52117 0.00149 0.00130 0.00039 0.00169 2.52286 R8 2.07428 -0.00002 -0.00014 -0.00015 -0.00030 2.07398 R9 2.07674 -0.00084 0.00019 -0.00234 -0.00215 2.07459 A1 2.00818 -0.00027 0.00152 -0.00237 -0.00085 2.00733 A2 2.14808 0.00019 0.00044 0.00044 0.00087 2.14896 A3 2.12693 0.00008 -0.00196 0.00193 -0.00003 2.12690 A4 2.09090 -0.00014 -0.00061 0.00063 0.00002 2.09092 A5 2.19460 0.00006 0.00090 -0.00156 -0.00066 2.19394 A6 1.99768 0.00008 -0.00029 0.00093 0.00064 1.99833 A7 1.99768 0.00008 -0.00029 0.00093 0.00064 1.99833 A8 2.19460 0.00006 0.00090 -0.00156 -0.00066 2.19394 A9 2.09090 -0.00014 -0.00061 0.00063 0.00002 2.09092 A10 2.14808 0.00019 0.00044 0.00044 0.00087 2.14896 A11 2.12693 0.00008 -0.00196 0.00193 -0.00003 2.12690 A12 2.00818 -0.00027 0.00152 -0.00237 -0.00085 2.00733 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002288 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.002480 0.001800 NO RMS Displacement 0.001210 0.001200 NO Predicted change in Energy=-1.470795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.503704 -0.516210 2 1 0 0.000000 1.107346 -1.539643 3 1 0 0.000000 2.599063 -0.442670 4 6 0 0.000000 0.724592 0.567910 5 1 0 0.000000 1.183034 1.574073 6 6 0 0.000000 -0.724592 0.567910 7 1 0 0.000000 -1.183034 1.574073 8 6 0 0.000000 -1.503704 -0.516210 9 1 0 0.000000 -1.107346 -1.539643 10 1 0 0.000000 -2.599063 -0.442670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097503 0.000000 3 H 1.097825 1.851639 0.000000 4 C 1.335040 2.142027 2.129533 0.000000 5 H 2.114738 3.114636 2.464222 1.105683 0.000000 6 C 2.478027 2.792450 3.473896 1.449184 2.156711 7 H 3.404093 3.865368 4.286200 2.156711 2.366068 8 C 3.007408 2.804460 4.103426 2.478027 3.404093 9 H 2.804460 2.214692 3.865335 2.792450 3.865368 10 H 4.103426 3.865335 5.198126 3.473896 4.286200 6 7 8 9 10 6 C 0.000000 7 H 1.105683 0.000000 8 C 1.335040 2.114738 0.000000 9 H 2.142027 3.114636 1.097503 0.000000 10 H 2.129533 2.464222 1.097825 1.851639 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 1.503704 -0.509674 2 1 0 0.000000 1.107346 -1.533107 3 1 0 0.000000 2.599063 -0.436134 4 6 0 0.000000 0.724592 0.574446 5 1 0 0.000000 1.183034 1.580610 6 6 0 0.000000 -0.724592 0.574446 7 1 0 0.000000 -1.183034 1.580610 8 6 0 0.000000 -1.503704 -0.509674 9 1 0 0.000000 -1.107346 -1.533107 10 1 0 0.000000 -2.599063 -0.436134 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7975697 5.8918140 4.5911668 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 70.0054468964 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: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\butadiene am1 attempt 2 (1).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) (B1) (A1) (A2) Virtual (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (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=2 I1= 1 I= 10 J= 3 Cut=1.00D-07 Err=4.17D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487978014973E-01 A.U. after 8 cycles NFock= 7 Conv=0.41D-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 0.000028481 0.000099013 2 1 0.000000000 0.000030289 -0.000086682 3 1 0.000000000 -0.000060514 -0.000094799 4 6 0.000000000 0.000272292 0.000304839 5 1 0.000000000 -0.000090224 -0.000222371 6 6 0.000000000 -0.000272292 0.000304839 7 1 0.000000000 0.000090224 -0.000222371 8 6 0.000000000 -0.000028481 0.000099013 9 1 0.000000000 -0.000030289 -0.000086682 10 1 0.000000000 0.000060514 -0.000094799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304839 RMS 0.000130730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239764 RMS 0.000089613 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= -1.64D-05 DEPred=-1.47D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.02D-03 DXNew= 8.4853D-01 2.4070D-02 Trust test= 1.11D+00 RLast= 8.02D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.01514 0.01514 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11008 0.16000 0.16000 Eigenvalues --- 0.16000 0.16067 0.16634 0.21724 0.22000 Eigenvalues --- 0.35509 0.36926 0.37230 0.37230 0.37230 Eigenvalues --- 0.37774 0.42558 0.53930 0.76544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.42091979D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13536 -0.13536 Iteration 1 RMS(Cart)= 0.00111029 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.73D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07398 0.00007 -0.00004 0.00028 0.00024 2.07422 R2 2.07459 -0.00007 -0.00029 0.00003 -0.00026 2.07433 R3 2.52286 0.00007 0.00023 -0.00014 0.00008 2.52294 R4 2.08944 -0.00024 -0.00051 -0.00027 -0.00078 2.08865 R5 2.73856 0.00018 0.00054 0.00000 0.00053 2.73909 R6 2.08944 -0.00024 -0.00051 -0.00027 -0.00078 2.08865 R7 2.52286 0.00007 0.00023 -0.00014 0.00008 2.52294 R8 2.07398 0.00007 -0.00004 0.00028 0.00024 2.07422 R9 2.07459 -0.00007 -0.00029 0.00003 -0.00026 2.07433 A1 2.00733 -0.00010 -0.00011 -0.00081 -0.00092 2.00641 A2 2.14896 0.00002 0.00012 0.00005 0.00016 2.14912 A3 2.12690 0.00008 0.00000 0.00076 0.00076 2.12766 A4 2.09092 0.00006 0.00000 0.00033 0.00033 2.09126 A5 2.19394 -0.00013 -0.00009 -0.00066 -0.00075 2.19319 A6 1.99833 0.00008 0.00009 0.00033 0.00042 1.99874 A7 1.99833 0.00008 0.00009 0.00033 0.00042 1.99874 A8 2.19394 -0.00013 -0.00009 -0.00066 -0.00075 2.19319 A9 2.09092 0.00006 0.00000 0.00033 0.00033 2.09126 A10 2.14896 0.00002 0.00012 0.00005 0.00016 2.14912 A11 2.12690 0.00008 0.00000 0.00076 0.00076 2.12766 A12 2.00733 -0.00010 -0.00011 -0.00081 -0.00092 2.00641 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.002807 0.001800 NO RMS Displacement 0.001110 0.001200 YES Predicted change in Energy=-5.887268D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.503059 -0.516035 2 1 0 0.000000 1.106059 -1.539352 3 1 0 0.000000 2.598391 -0.444155 4 6 0 0.000000 0.724733 0.568704 5 1 0 0.000000 1.183423 1.574299 6 6 0 0.000000 -0.724733 0.568704 7 1 0 0.000000 -1.183423 1.574299 8 6 0 0.000000 -1.503059 -0.516035 9 1 0 0.000000 -1.106059 -1.539352 10 1 0 0.000000 -2.598391 -0.444155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097628 0.000000 3 H 1.097688 1.851084 0.000000 4 C 1.335084 2.142267 2.129901 0.000000 5 H 2.114631 3.114612 2.465013 1.105268 0.000000 6 C 2.477845 2.792078 3.474052 1.449466 2.156914 7 H 3.403921 3.864783 4.286755 2.156914 2.366845 8 C 3.006118 2.802619 4.102080 2.477845 3.403921 9 H 2.802619 2.212118 3.862953 2.792078 3.864783 10 H 4.102080 3.862953 5.196782 3.474052 4.286755 6 7 8 9 10 6 C 0.000000 7 H 1.105268 0.000000 8 C 1.335084 2.114631 0.000000 9 H 2.142267 3.114612 1.097628 0.000000 10 H 2.129901 2.465013 1.097688 1.851084 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 1.503059 -0.509822 2 1 0 0.000000 1.106059 -1.533139 3 1 0 0.000000 2.598391 -0.437942 4 6 0 0.000000 0.724733 0.574917 5 1 0 0.000000 1.183423 1.580512 6 6 0 0.000000 -0.724733 0.574917 7 1 0 0.000000 -1.183423 1.580512 8 6 0 0.000000 -1.503059 -0.509822 9 1 0 0.000000 -1.106059 -1.533139 10 1 0 0.000000 -2.598391 -0.437942 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7810958 5.8954265 4.5925560 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 70.0078364519 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: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\butadiene am1 attempt 2 (1).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) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (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=2 I1= 1 I= 10 J= 3 Cut=1.00D-07 Err=1.06D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971818712E-01 A.U. after 8 cycles NFock= 7 Conv=0.22D-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 -0.000048192 0.000017090 2 1 0.000000000 0.000010424 -0.000008029 3 1 0.000000000 0.000021930 -0.000007426 4 6 0.000000000 0.000029502 -0.000000026 5 1 0.000000000 -0.000005394 -0.000001609 6 6 0.000000000 -0.000029502 -0.000000026 7 1 0.000000000 0.000005394 -0.000001609 8 6 0.000000000 0.000048192 0.000017090 9 1 0.000000000 -0.000010424 -0.000008029 10 1 0.000000000 -0.000021930 -0.000007426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048192 RMS 0.000016785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021397 RMS 0.000008678 Search for a local minimum. Step number 6 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 6 DE= -6.20D-07 DEPred=-5.89D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.52D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.01514 0.01514 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10355 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16436 0.21651 0.22000 Eigenvalues --- 0.35477 0.37042 0.37230 0.37230 0.37230 Eigenvalues --- 0.38439 0.43246 0.53930 0.76394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.25654739D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09305 -0.10518 0.01213 Iteration 1 RMS(Cart)= 0.00007230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.69D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07422 0.00000 0.00003 -0.00001 0.00002 2.07423 R2 2.07433 0.00002 0.00000 0.00005 0.00005 2.07438 R3 2.52294 -0.00001 -0.00001 -0.00001 -0.00002 2.52292 R4 2.08865 0.00000 -0.00003 0.00001 -0.00002 2.08864 R5 2.73909 0.00001 0.00000 0.00004 0.00004 2.73914 R6 2.08865 0.00000 -0.00003 0.00001 -0.00002 2.08864 R7 2.52294 -0.00001 -0.00001 -0.00001 -0.00002 2.52292 R8 2.07422 0.00000 0.00003 -0.00001 0.00002 2.07423 R9 2.07433 0.00002 0.00000 0.00005 0.00005 2.07438 A1 2.00641 -0.00001 -0.00008 -0.00006 -0.00014 2.00627 A2 2.14912 0.00001 0.00000 0.00008 0.00008 2.14921 A3 2.12766 0.00000 0.00007 -0.00002 0.00006 2.12771 A4 2.09126 0.00001 0.00003 0.00003 0.00006 2.09132 A5 2.19319 -0.00001 -0.00006 0.00000 -0.00006 2.19313 A6 1.99874 0.00000 0.00003 -0.00003 0.00000 1.99874 A7 1.99874 0.00000 0.00003 -0.00003 0.00000 1.99874 A8 2.19319 -0.00001 -0.00006 0.00000 -0.00006 2.19313 A9 2.09126 0.00001 0.00003 0.00003 0.00006 2.09132 A10 2.14912 0.00001 0.00000 0.00008 0.00008 2.14921 A11 2.12766 0.00000 0.00007 -0.00002 0.00006 2.12771 A12 2.00641 -0.00001 -0.00008 -0.00006 -0.00014 2.00627 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000211 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-6.108863D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3351 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1053 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4495 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1053 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3351 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9586 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1357 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9058 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8201 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.6603 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5195 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5195 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.6603 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8201 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.1357 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.9058 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9586 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.503059 -0.516035 2 1 0 0.000000 1.106059 -1.539352 3 1 0 0.000000 2.598391 -0.444155 4 6 0 0.000000 0.724733 0.568704 5 1 0 0.000000 1.183423 1.574299 6 6 0 0.000000 -0.724733 0.568704 7 1 0 0.000000 -1.183423 1.574299 8 6 0 0.000000 -1.503059 -0.516035 9 1 0 0.000000 -1.106059 -1.539352 10 1 0 0.000000 -2.598391 -0.444155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097628 0.000000 3 H 1.097688 1.851084 0.000000 4 C 1.335084 2.142267 2.129901 0.000000 5 H 2.114631 3.114612 2.465013 1.105268 0.000000 6 C 2.477845 2.792078 3.474052 1.449466 2.156914 7 H 3.403921 3.864783 4.286755 2.156914 2.366845 8 C 3.006118 2.802619 4.102080 2.477845 3.403921 9 H 2.802619 2.212118 3.862953 2.792078 3.864783 10 H 4.102080 3.862953 5.196782 3.474052 4.286755 6 7 8 9 10 6 C 0.000000 7 H 1.105268 0.000000 8 C 1.335084 2.114631 0.000000 9 H 2.142267 3.114612 1.097628 0.000000 10 H 2.129901 2.465013 1.097688 1.851084 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 1.503059 -0.509822 2 1 0 0.000000 1.106059 -1.533139 3 1 0 0.000000 2.598391 -0.437942 4 6 0 0.000000 0.724733 0.574917 5 1 0 0.000000 1.183423 1.580512 6 6 0 0.000000 -0.724733 0.574917 7 1 0 0.000000 -1.183423 1.580512 8 6 0 0.000000 -1.503059 -0.509822 9 1 0 0.000000 -1.106059 -1.533139 10 1 0 0.000000 -2.598391 -0.437942 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7810958 5.8954265 4.5925560 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.32734 -1.12530 -0.88834 -0.70104 -0.61968 Alpha occ. eigenvalues -- -0.55138 -0.51393 -0.44832 -0.44170 -0.43757 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14490 0.14521 0.15733 Alpha virt. eigenvalues -- 0.16931 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207984 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888019 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887323 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136331 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880343 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136331 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 H 0.000000 0.000000 0.000000 0.000000 4 C 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 0.880343 0.000000 0.000000 0.000000 8 C 0.000000 4.207984 0.000000 0.000000 9 H 0.000000 0.000000 0.888019 0.000000 10 H 0.000000 0.000000 0.000000 0.887323 Mulliken charges: 1 1 C -0.207984 2 H 0.111981 3 H 0.112677 4 C -0.136331 5 H 0.119657 6 C -0.136331 7 H 0.119657 8 C -0.207984 9 H 0.111981 10 H 0.112677 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016674 4 C -0.016674 6 C -0.016674 8 C 0.016674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0414 Tot= 0.0414 N-N= 7.000783645185D+01 E-N=-1.117222110374D+02 KE=-1.339905344274D+01 Symmetry A1 KE=-6.891287769888D+00 Symmetry A2 KE=-6.295736008627D-01 Symmetry B1 KE=-7.796123695138D-01 Symmetry B2 KE=-5.098579702477D+00 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RAM1|ZDO|C4H6|RP2513|20-Jan-2016|0 ||# opt freq am1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.,1.5030592442,-0.5160351893|H,0.,1.1060588003,-1.53 93524017|H,0.,2.5983908004,-0.4441551898|C,0.,0.7247330249,0.568703675 |H,0.,1.1834227288,1.5742986557|C,0.,-0.7247330249,0.568703675|H,0.,-1 .1834227288,1.5742986557|C,0.,-1.5030592442,-0.5160351893|H,0.,-1.1060 588003,-1.5393524017|H,0.,-2.5983908004,-0.4441551898||Version=EM64W-G 09RevD.01|State=1-A1|HF=0.0487972|RMSD=2.198e-009|RMSF=1.678e-005|Dipo le=0.,0.,-0.0163001|PG=C02V [SGV(C4H6)]||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 20 11:00:41 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=700000,70=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\rp2513\Desktop\Y3 Computational\Diels Alder\butadiene am1 attempt 2 (1).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,1.5030592442,-0.5160351893 H,0,0.,1.1060588003,-1.5393524017 H,0,0.,2.5983908004,-0.4441551898 C,0,0.,0.7247330249,0.568703675 H,0,0.,1.1834227288,1.5742986557 C,0,0.,-0.7247330249,0.568703675 H,0,0.,-1.1834227288,1.5742986557 C,0,0.,-1.5030592442,-0.5160351893 H,0,0.,-1.1060588003,-1.5393524017 H,0,0.,-2.5983908004,-0.4441551898 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0977 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3351 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.1053 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4495 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1053 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3351 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0976 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.9586 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.1357 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.9058 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.8201 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.6603 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.5195 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.5195 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.6603 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.8201 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.1357 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 121.9058 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 114.9586 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0 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 0.000000 1.503059 -0.516035 2 1 0 0.000000 1.106059 -1.539352 3 1 0 0.000000 2.598391 -0.444155 4 6 0 0.000000 0.724733 0.568704 5 1 0 0.000000 1.183423 1.574299 6 6 0 0.000000 -0.724733 0.568704 7 1 0 0.000000 -1.183423 1.574299 8 6 0 0.000000 -1.503059 -0.516035 9 1 0 0.000000 -1.106059 -1.539352 10 1 0 0.000000 -2.598391 -0.444155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097628 0.000000 3 H 1.097688 1.851084 0.000000 4 C 1.335084 2.142267 2.129901 0.000000 5 H 2.114631 3.114612 2.465013 1.105268 0.000000 6 C 2.477845 2.792078 3.474052 1.449466 2.156914 7 H 3.403921 3.864783 4.286755 2.156914 2.366845 8 C 3.006118 2.802619 4.102080 2.477845 3.403921 9 H 2.802619 2.212118 3.862953 2.792078 3.864783 10 H 4.102080 3.862953 5.196782 3.474052 4.286755 6 7 8 9 10 6 C 0.000000 7 H 1.105268 0.000000 8 C 1.335084 2.114631 0.000000 9 H 2.142267 3.114612 1.097628 0.000000 10 H 2.129901 2.465013 1.097688 1.851084 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 1.503059 -0.509822 2 1 0 0.000000 1.106059 -1.533139 3 1 0 0.000000 2.598391 -0.437942 4 6 0 0.000000 0.724733 0.574917 5 1 0 0.000000 1.183423 1.580512 6 6 0 0.000000 -0.724733 0.574917 7 1 0 0.000000 -1.183423 1.580512 8 6 0 0.000000 -1.503059 -0.509822 9 1 0 0.000000 -1.106059 -1.533139 10 1 0 0.000000 -2.598391 -0.437942 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7810958 5.8954265 4.5925560 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 70.0078364519 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: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\butadiene am1 attempt 2 (1).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) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (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. SCF Done: E(RAM1) = 0.487971818714E-01 A.U. after 2 cycles NFock= 1 Conv=0.23D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=872014. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. LinEq1: Iter= 0 NonCon= 18 RMS=4.01D-01 Max=3.65D+00 NDo= 18 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=5.38D-02 Max=2.45D-01 NDo= 18 LinEq1: Iter= 2 NonCon= 18 RMS=5.12D-03 Max=2.24D-02 NDo= 18 LinEq1: Iter= 3 NonCon= 18 RMS=4.06D-04 Max=2.29D-03 NDo= 18 LinEq1: Iter= 4 NonCon= 18 RMS=4.02D-05 Max=1.90D-04 NDo= 18 LinEq1: Iter= 5 NonCon= 18 RMS=3.75D-06 Max=2.24D-05 NDo= 18 LinEq1: Iter= 6 NonCon= 17 RMS=4.97D-07 Max=2.00D-06 NDo= 18 LinEq1: Iter= 7 NonCon= 2 RMS=4.13D-08 Max=1.76D-07 NDo= 18 LinEq1: Iter= 8 NonCon= 0 RMS=4.40D-09 Max=1.86D-08 NDo= 18 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 35.27 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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.32734 -1.12530 -0.88834 -0.70104 -0.61968 Alpha occ. eigenvalues -- -0.55138 -0.51393 -0.44832 -0.44170 -0.43757 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14490 0.14521 0.15733 Alpha virt. eigenvalues -- 0.16931 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207984 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888019 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887323 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136331 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880343 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136331 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 H 0.000000 0.000000 0.000000 0.000000 4 C 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 0.880343 0.000000 0.000000 0.000000 8 C 0.000000 4.207984 0.000000 0.000000 9 H 0.000000 0.000000 0.888019 0.000000 10 H 0.000000 0.000000 0.000000 0.887323 Mulliken charges: 1 1 C -0.207984 2 H 0.111981 3 H 0.112677 4 C -0.136331 5 H 0.119657 6 C -0.136331 7 H 0.119657 8 C -0.207984 9 H 0.111981 10 H 0.112677 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016674 4 C -0.016674 6 C -0.016674 8 C 0.016674 APT charges: 1 1 C -0.194302 2 H 0.082123 3 H 0.104453 4 C -0.085607 5 H 0.093334 6 C -0.085607 7 H 0.093334 8 C -0.194302 9 H 0.082123 10 H 0.104453 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007727 4 C 0.007726 6 C 0.007726 8 C -0.007727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0414 Tot= 0.0414 N-N= 7.000783645185D+01 E-N=-1.117222110386D+02 KE=-1.339905344230D+01 Symmetry A1 KE=-6.891287769675D+00 Symmetry A2 KE=-6.295736008333D-01 Symmetry B1 KE=-7.796123694742D-01 Symmetry B2 KE=-5.098579702317D+00 Exact polarizability: 6.766 0.000 55.389 0.000 0.000 43.663 Approx polarizability: 4.951 0.000 34.900 0.000 0.000 33.699 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -39.6678 -1.8066 -1.8058 -0.8041 -0.0005 0.1212 Low frequencies --- 0.3323 312.5358 485.2000 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.3418125 0.2426759 0.2085567 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 A2 A1 B1 Frequencies -- -39.6674 312.5358 485.2000 Red. masses -- 1.4869 2.6017 1.1394 Frc consts -- 0.0014 0.1497 0.1580 IR Inten -- 0.0000 0.0339 7.9390 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.24 0.08 0.04 0.00 0.00 2 1 0.47 0.00 0.00 0.00 0.48 -0.02 -0.38 0.00 0.00 3 1 -0.12 0.00 0.00 0.00 0.22 0.36 0.55 0.00 0.00 4 6 -0.12 0.00 0.00 0.00 0.00 -0.10 -0.07 0.00 0.00 5 1 -0.49 0.00 0.00 0.00 -0.12 -0.04 0.22 0.00 0.00 6 6 0.12 0.00 0.00 0.00 0.00 -0.10 -0.07 0.00 0.00 7 1 0.49 0.00 0.00 0.00 0.12 -0.04 0.22 0.00 0.00 8 6 -0.08 0.00 0.00 0.00 -0.24 0.08 0.04 0.00 0.00 9 1 -0.47 0.00 0.00 0.00 -0.48 -0.02 -0.38 0.00 0.00 10 1 0.12 0.00 0.00 0.00 -0.22 0.36 0.55 0.00 0.00 4 5 6 B2 A2 B1 Frequencies -- 587.7561 695.3582 942.5828 Red. masses -- 2.1426 1.3095 1.1496 Frc consts -- 0.4361 0.3731 0.6018 IR Inten -- 0.2945 0.0000 39.9678 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.05 -0.01 0.00 0.00 -0.02 0.00 0.00 2 1 0.00 -0.48 0.20 0.39 0.00 0.00 -0.27 0.00 0.00 3 1 0.00 -0.06 -0.36 -0.56 0.00 0.00 0.19 0.00 0.00 4 6 0.00 0.11 0.18 0.12 0.00 0.00 0.08 0.00 0.00 5 1 0.00 0.02 0.20 0.14 0.00 0.00 -0.62 0.00 0.00 6 6 0.00 0.11 -0.18 -0.12 0.00 0.00 0.08 0.00 0.00 7 1 0.00 0.02 -0.20 -0.14 0.00 0.00 -0.62 0.00 0.00 8 6 0.00 -0.07 -0.05 0.01 0.00 0.00 -0.02 0.00 0.00 9 1 0.00 -0.48 -0.20 -0.39 0.00 0.00 -0.27 0.00 0.00 10 1 0.00 -0.06 0.36 0.56 0.00 0.00 0.19 0.00 0.00 7 8 9 A1 A2 A2 Frequencies -- 958.8169 997.4974 1051.0334 Red. masses -- 1.3903 1.4270 1.3837 Frc consts -- 0.7531 0.8366 0.9006 IR Inten -- 0.0231 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.02 -0.01 0.00 0.00 0.12 0.00 0.00 2 1 0.00 -0.36 0.18 -0.23 0.00 0.00 -0.50 0.00 0.00 3 1 0.00 0.13 -0.54 0.02 0.00 0.00 -0.48 0.00 0.00 4 6 0.00 0.06 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 5 1 0.00 -0.07 0.06 -0.65 0.00 0.00 0.02 0.00 0.00 6 6 0.00 -0.06 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 7 1 0.00 0.07 0.06 0.65 0.00 0.00 -0.02 0.00 0.00 8 6 0.00 -0.12 0.02 0.01 0.00 0.00 -0.12 0.00 0.00 9 1 0.00 0.36 0.18 0.23 0.00 0.00 0.50 0.00 0.00 10 1 0.00 -0.13 -0.54 -0.02 0.00 0.00 0.48 0.00 0.00 10 11 12 B1 B2 A1 Frequencies -- 1054.8906 1085.6124 1187.8626 Red. masses -- 1.3389 1.6556 1.4578 Frc consts -- 0.8778 1.1496 1.2119 IR Inten -- 91.9505 2.8772 0.0546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.00 0.00 -0.12 -0.03 0.00 0.04 -0.05 2 1 0.50 0.00 0.00 0.00 0.35 -0.19 0.00 0.21 -0.11 3 1 0.48 0.00 0.00 0.00 -0.13 0.48 0.00 0.05 -0.04 4 6 0.03 0.00 0.00 0.00 0.08 0.09 0.00 0.10 0.08 5 1 0.02 0.00 0.00 0.00 0.25 0.00 0.00 0.62 -0.17 6 6 0.03 0.00 0.00 0.00 0.08 -0.09 0.00 -0.10 0.08 7 1 0.02 0.00 0.00 0.00 0.25 0.00 0.00 -0.62 -0.17 8 6 -0.12 0.00 0.00 0.00 -0.12 0.03 0.00 -0.04 -0.05 9 1 0.50 0.00 0.00 0.00 0.35 0.19 0.00 -0.21 -0.11 10 1 0.48 0.00 0.00 0.00 -0.13 -0.48 0.00 -0.05 -0.04 13 14 15 B2 A1 B2 Frequencies -- 1289.3545 1357.5799 1401.7856 Red. masses -- 1.1415 1.4159 1.0915 Frc consts -- 1.1180 1.5375 1.2637 IR Inten -- 0.0492 0.0004 0.9386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 -0.01 -0.07 0.00 0.02 -0.03 2 1 0.00 -0.17 0.13 0.00 0.37 -0.21 0.00 -0.45 0.16 3 1 0.00 0.00 0.04 0.00 0.02 -0.14 0.00 -0.02 0.50 4 6 0.00 -0.04 -0.02 0.00 0.09 0.07 0.00 0.03 -0.04 5 1 0.00 0.60 -0.30 0.00 -0.44 0.31 0.00 -0.12 0.03 6 6 0.00 -0.04 0.02 0.00 -0.09 0.07 0.00 0.03 0.04 7 1 0.00 0.60 0.30 0.00 0.44 0.31 0.00 -0.12 -0.03 8 6 0.00 0.00 -0.07 0.00 0.01 -0.07 0.00 0.02 0.03 9 1 0.00 -0.17 -0.13 0.00 -0.37 -0.21 0.00 -0.45 -0.16 10 1 0.00 0.00 -0.04 0.00 -0.02 -0.14 0.00 -0.02 -0.50 16 17 18 A1 B2 A1 Frequencies -- 1451.3498 1836.3743 1866.9626 Red. masses -- 1.3882 7.6702 9.5412 Frc consts -- 1.7228 15.2398 19.5941 IR Inten -- 4.1915 0.9010 0.4527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.08 0.00 -0.22 0.30 0.00 0.22 -0.29 2 1 0.00 0.42 -0.12 0.00 0.16 0.16 0.00 -0.16 -0.16 3 1 0.00 0.01 -0.52 0.00 -0.20 -0.10 0.00 0.20 0.01 4 6 0.00 -0.10 -0.02 0.00 0.25 -0.33 0.00 -0.42 0.29 5 1 0.00 0.09 -0.09 0.00 -0.30 -0.06 0.00 0.01 0.15 6 6 0.00 0.10 -0.02 0.00 0.25 0.33 0.00 0.42 0.29 7 1 0.00 -0.09 -0.09 0.00 -0.30 0.06 0.00 -0.01 0.15 8 6 0.00 0.04 0.08 0.00 -0.22 -0.30 0.00 -0.22 -0.29 9 1 0.00 -0.42 -0.12 0.00 0.16 -0.16 0.00 0.16 -0.16 10 1 0.00 -0.01 -0.52 0.00 -0.20 0.10 0.00 -0.20 0.01 19 20 21 B2 A1 B2 Frequencies -- 3141.2646 3149.3932 3178.4539 Red. masses -- 1.0754 1.0806 1.1034 Frc consts -- 6.2522 6.3148 6.5678 IR Inten -- 0.1762 15.6960 9.3319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 0.05 0.04 2 1 0.00 0.06 0.17 0.00 -0.08 -0.22 0.00 -0.15 -0.44 3 1 0.00 0.13 0.00 0.00 -0.20 0.00 0.00 -0.47 -0.01 4 6 0.00 0.02 0.05 0.00 -0.02 -0.05 0.00 0.01 0.02 5 1 0.00 -0.27 -0.61 0.00 0.26 0.57 0.00 -0.09 -0.21 6 6 0.00 0.02 -0.05 0.00 0.02 -0.05 0.00 0.01 -0.02 7 1 0.00 -0.27 0.61 0.00 -0.26 0.57 0.00 -0.09 0.21 8 6 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 0.05 -0.04 9 1 0.00 0.06 -0.17 0.00 0.08 -0.22 0.00 -0.15 0.44 10 1 0.00 0.13 0.00 0.00 0.20 0.00 0.00 -0.47 0.01 22 23 24 A1 B2 A1 Frequencies -- 3180.3548 3214.4002 3215.9768 Red. masses -- 1.1040 1.0541 1.0532 Frc consts -- 6.5792 6.4169 6.4180 IR Inten -- 19.3680 41.4104 17.8095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.04 0.00 0.03 -0.04 0.00 -0.03 0.04 2 1 0.00 0.15 0.43 0.00 0.19 0.45 0.00 -0.19 -0.45 3 1 0.00 0.44 0.01 0.00 -0.50 -0.04 0.00 0.51 0.04 4 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.13 0.29 0.00 0.01 0.03 0.00 -0.01 -0.02 6 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.13 0.29 0.00 0.01 -0.03 0.00 0.01 -0.02 8 6 0.00 0.05 -0.04 0.00 0.03 0.04 0.00 0.03 0.04 9 1 0.00 -0.15 0.43 0.00 0.19 -0.45 0.00 0.19 -0.45 10 1 0.00 -0.44 0.01 0.00 -0.50 0.04 0.00 -0.51 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 86.84533 306.12564 392.97097 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.99733 0.28294 0.22041 Rotational constants (GHZ): 20.78110 5.89543 4.59256 1 imaginary frequencies ignored. Zero-point vibrational energy 225151.5 (Joules/Mol) 53.81251 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 449.67 698.09 845.65 1000.46 1356.16 (Kelvin) 1379.52 1435.17 1512.20 1517.75 1561.95 1709.07 1855.09 1953.25 2016.85 2088.17 2642.13 2686.14 4519.57 4531.27 4573.08 4575.82 4624.80 4627.07 Zero-point correction= 0.085756 (Hartree/Particle) Thermal correction to Energy= 0.089776 Thermal correction to Enthalpy= 0.090720 Thermal correction to Gibbs Free Energy= 0.060375 Sum of electronic and zero-point Energies= 0.134553 Sum of electronic and thermal Energies= 0.138573 Sum of electronic and thermal Enthalpies= 0.139517 Sum of electronic and thermal Free Energies= 0.109172 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.335 13.702 63.867 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.484 Vibrational 54.558 7.740 3.499 Vibration 1 0.701 1.650 1.349 Vibration 2 0.841 1.283 0.696 Vibration 3 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.169598D-27 -27.770578 -63.944119 Total V=0 0.472298D+12 11.674216 26.880877 Vib (Bot) 0.593595D-39 -39.226510 -90.322377 Vib (Bot) 1 0.604135D+00 -0.218866 -0.503958 Vib (Bot) 2 0.343155D+00 -0.464509 -1.069572 Vib (Bot) 3 0.257244D+00 -0.589654 -1.357729 Vib (V=0) 0.165304D+01 0.218285 0.502619 Vib (V=0) 1 0.128421D+01 0.108635 0.250141 Vib (V=0) 2 0.110643D+01 0.043923 0.101137 Vib (V=0) 3 0.106229D+01 0.026245 0.060431 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.182945D+05 4.262320 9.814354 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000048193 0.000017090 2 1 0.000000000 0.000010424 -0.000008029 3 1 0.000000000 0.000021930 -0.000007426 4 6 0.000000000 0.000029503 -0.000000026 5 1 0.000000000 -0.000005394 -0.000001609 6 6 0.000000000 -0.000029503 -0.000000026 7 1 0.000000000 0.000005394 -0.000001609 8 6 0.000000000 0.000048193 0.000017090 9 1 0.000000000 -0.000010424 -0.000008029 10 1 0.000000000 -0.000021930 -0.000007426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048193 RMS 0.000016785 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021397 RMS 0.000008678 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 --- -0.00022 0.01985 0.02155 0.02730 0.02791 Eigenvalues --- 0.04942 0.04975 0.09810 0.10007 0.11306 Eigenvalues --- 0.11709 0.12310 0.12547 0.15949 0.20764 Eigenvalues --- 0.35396 0.35416 0.35901 0.36027 0.37614 Eigenvalues --- 0.37630 0.52727 0.81879 0.84177 Eigenvalue 1 is -2.16D-04 should be greater than 0.000000 Eigenvector: D6 D8 D5 D7 D1 1 0.51761 0.49949 0.49949 0.48137 0.02216 D11 D3 D12 D10 D4 1 0.02216 0.01179 0.01179 -0.00722 -0.00722 Angle between quadratic step and forces= 28.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.29D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07422 0.00000 0.00000 0.00001 0.00001 2.07423 R2 2.07433 0.00002 0.00000 0.00007 0.00007 2.07440 R3 2.52294 -0.00001 0.00000 -0.00003 -0.00003 2.52292 R4 2.08865 0.00000 0.00000 -0.00002 -0.00002 2.08863 R5 2.73909 0.00001 0.00000 0.00005 0.00005 2.73914 R6 2.08865 0.00000 0.00000 -0.00002 -0.00002 2.08863 R7 2.52294 -0.00001 0.00000 -0.00003 -0.00003 2.52292 R8 2.07422 0.00000 0.00000 0.00001 0.00001 2.07423 R9 2.07433 0.00002 0.00000 0.00007 0.00007 2.07440 A1 2.00641 -0.00001 0.00000 -0.00016 -0.00016 2.00625 A2 2.14912 0.00001 0.00000 0.00012 0.00012 2.14924 A3 2.12766 0.00000 0.00000 0.00004 0.00004 2.12770 A4 2.09126 0.00001 0.00000 0.00008 0.00008 2.09133 A5 2.19319 -0.00001 0.00000 -0.00007 -0.00007 2.19312 A6 1.99874 0.00000 0.00000 -0.00001 -0.00001 1.99874 A7 1.99874 0.00000 0.00000 -0.00001 -0.00001 1.99874 A8 2.19319 -0.00001 0.00000 -0.00007 -0.00007 2.19312 A9 2.09126 0.00001 0.00000 0.00008 0.00008 2.09133 A10 2.14912 0.00001 0.00000 0.00012 0.00012 2.14924 A11 2.12766 0.00000 0.00000 0.00004 0.00004 2.12770 A12 2.00641 -0.00001 0.00000 -0.00016 -0.00016 2.00625 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000197 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-7.538821D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3351 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1053 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4495 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1053 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3351 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9586 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1357 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9058 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8201 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.6603 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5195 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5195 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.6603 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8201 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.1357 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.9058 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9586 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RAM1|ZDO|C4H6|RP2513|20-Jan-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,0.,1.5030592442,-0.5160351893|H,0.,1.1060588003, -1.5393524017|H,0.,2.5983908004,-0.4441551898|C,0.,0.7247330249,0.5687 03675|H,0.,1.1834227288,1.5742986557|C,0.,-0.7247330249,0.568703675|H, 0.,-1.1834227288,1.5742986557|C,0.,-1.5030592442,-0.5160351893|H,0.,-1 .1060588003,-1.5393524017|H,0.,-2.5983908004,-0.4441551898||Version=EM 64W-G09RevD.01|State=1-A1|HF=0.0487972|RMSD=2.262e-010|RMSF=1.678e-005 |ZeroPoint=0.0857557|Thermal=0.089776|Dipole=0.,0.,-0.0163001|DipoleDe riv=-0.2941224,0.,0.,0.,-0.1741936,0.0104079,0.,0.0136983,-0.1145915,0 .1531995,0.,0.,0.,-0.0030522,0.01632,0.,-0.0592625,0.0962216,0.1408958 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2145,-0.00929795,0.,0.00014897,-0.00053172,0.,-0.31567648,0.01859162,0 .,-0.01658626,0.00897624,0.,0.36278484,0.,0.00017778,-0.00002863,0.,-0 .00010124,-0.00004782,0.,0.00004582,0.00005584,0.,-0.00116511,-0.00257 558,0.,-0.00061873,0.00005924,0.,-0.03094744,-0.00189133,0.,-0.0006958 5,-0.00016329,0.,0.02330174,-0.04064736,0.,0.02590907,-0.00568467,0.,- 0.01590606,0.05092353||0.,0.00004819,-0.00001709,0.,-0.00001042,0.0000 0803,0.,-0.00002193,0.00000743,0.,-0.00002950,0.00000003,0.,0.00000539 ,0.00000161,0.,0.00002950,0.00000003,0.,-0.00000539,0.00000161,0.,-0.0 0004819,-0.00001709,0.,0.00001042,0.00000803,0.,0.00002193,0.00000743| ||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 20 11:00:45 2016.