Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7908. 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. 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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 02-Mar-2017 ****************************************** %chk=H:\Transition part 1\ButadieneOpt.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. -1.18122 -0.59083 C 0. -0.73359 0.69269 H 0. -1.32329 1.60826 C 0. 0.73359 0.69269 H 0. 1.32329 1.60826 C 0. 1.18122 -0.59083 H 0. 0.47391 -1.39983 H 0. 2.22725 -0.7994 H 0. -0.47391 -1.39983 H 0. -2.22725 -0.7994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3593 estimate D2E/DX2 ! ! R2 R(1,9) 1.0746 estimate D2E/DX2 ! ! R3 R(1,10) 1.0666 estimate D2E/DX2 ! ! R4 R(2,3) 1.089 estimate D2E/DX2 ! ! R5 R(2,4) 1.4672 estimate D2E/DX2 ! ! R6 R(4,5) 1.089 estimate D2E/DX2 ! ! R7 R(4,6) 1.3593 estimate D2E/DX2 ! ! R8 R(6,7) 1.0746 estimate D2E/DX2 ! ! R9 R(6,8) 1.0666 estimate D2E/DX2 ! ! A1 A(2,1,9) 119.6108 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.5024 estimate D2E/DX2 ! ! A3 A(9,1,10) 119.8867 estimate D2E/DX2 ! ! A4 A(1,2,3) 127.9886 estimate D2E/DX2 ! ! A5 A(1,2,4) 109.2262 estimate D2E/DX2 ! ! A6 A(3,2,4) 122.7851 estimate D2E/DX2 ! ! A7 A(2,4,5) 122.7851 estimate D2E/DX2 ! ! A8 A(2,4,6) 109.2262 estimate D2E/DX2 ! ! A9 A(5,4,6) 127.9886 estimate D2E/DX2 ! ! A10 A(4,6,7) 119.6108 estimate D2E/DX2 ! ! A11 A(4,6,8) 120.5024 estimate D2E/DX2 ! ! A12 A(7,6,8) 119.8867 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(9,1,2,4) 0.0 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(10,1,2,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,4,5) 180.0 estimate D2E/DX2 ! ! D6 D(1,2,4,6) 0.0 estimate D2E/DX2 ! ! D7 D(3,2,4,5) 0.0 estimate D2E/DX2 ! ! D8 D(3,2,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(2,4,6,7) 0.0 estimate D2E/DX2 ! ! D10 D(2,4,6,8) 180.0 estimate D2E/DX2 ! ! D11 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D12 D(5,4,6,8) 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 -1.181216 -0.590832 2 6 0 0.000000 -0.733586 0.692694 3 1 0 0.000000 -1.323293 1.608262 4 6 0 0.000000 0.733586 0.692694 5 1 0 0.000000 1.323293 1.608262 6 6 0 0.000000 1.181216 -0.590832 7 1 0 0.000000 0.473913 -1.399834 8 1 0 0.000000 2.227245 -0.799397 9 1 0 0.000000 -0.473913 -1.399834 10 1 0 0.000000 -2.227245 -0.799397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359343 0.000000 3 H 2.203679 1.089045 0.000000 4 C 2.305191 1.467171 2.251447 0.000000 5 H 3.332954 2.251447 2.646586 1.089045 0.000000 6 C 2.362432 2.305191 3.332954 1.359343 2.203679 7 H 1.842264 2.415932 3.504082 2.108579 3.125715 8 H 3.414836 3.315547 4.289889 2.111245 2.571761 9 H 1.074599 2.108579 3.125715 2.415932 3.504082 10 H 1.066619 2.111245 2.571761 3.315547 4.289889 6 7 8 9 10 6 C 0.000000 7 H 1.074599 0.000000 8 H 1.066619 1.853294 0.000000 9 H 1.842264 0.947825 2.767088 0.000000 10 H 3.414836 2.767088 4.454490 1.853294 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 1.181216 -0.592179 2 6 0 0.000000 0.733586 0.691347 3 1 0 0.000000 1.323293 1.606915 4 6 0 0.000000 -0.733586 0.691347 5 1 0 0.000000 -1.323293 1.606915 6 6 0 0.000000 -1.181216 -0.592179 7 1 0 0.000000 -0.473913 -1.401181 8 1 0 0.000000 -2.227245 -0.800744 9 1 0 0.000000 0.473913 -1.401181 10 1 0 0.000000 2.227245 -0.800744 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6703605 8.3695235 5.5720296 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 72.9728396922 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) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (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=2 I1= 1 I= 10 J= 4 Cut=1.00D-07 Err=1.90D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.128965310607 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.09966 -0.89386 -0.84129 -0.65604 -0.64486 Alpha occ. eigenvalues -- -0.57857 -0.49448 -0.45391 -0.43701 -0.40960 Alpha occ. eigenvalues -- -0.34330 Alpha virt. eigenvalues -- 0.00867 0.06749 0.15951 0.17051 0.20426 Alpha virt. eigenvalues -- 0.20935 0.22050 0.22620 0.23587 0.23781 Alpha virt. eigenvalues -- 0.27598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.376572 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.110872 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852463 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.110872 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852463 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.376572 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 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 0.805628 0.000000 0.000000 0.000000 8 H 0.000000 0.854465 0.000000 0.000000 9 H 0.000000 0.000000 0.805628 0.000000 10 H 0.000000 0.000000 0.000000 0.854465 Mulliken charges: 1 1 C -0.376572 2 C -0.110872 3 H 0.147537 4 C -0.110872 5 H 0.147537 6 C -0.376572 7 H 0.194372 8 H 0.145535 9 H 0.194372 10 H 0.145535 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036666 2 C 0.036666 4 C 0.036666 6 C -0.036666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0443 Tot= 0.0443 N-N= 7.297283969221D+01 E-N=-1.188058096601D+02 KE=-1.317677113334D+01 Symmetry A1 KE=-6.957709935449D+00 Symmetry A2 KE=-6.538762174199D-01 Symmetry B1 KE=-8.136672281675D-01 Symmetry B2 KE=-4.751517752299D+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 -0.078962072 0.062929486 2 6 0.000000000 -0.007825291 -0.016530726 3 1 0.000000000 0.003223719 -0.006581175 4 6 0.000000000 0.007825291 -0.016530726 5 1 0.000000000 -0.003223719 -0.006581175 6 6 0.000000000 0.078962072 0.062929486 7 1 0.000000000 0.092852008 -0.032920352 8 1 0.000000000 0.005173379 -0.006897233 9 1 0.000000000 -0.092852008 -0.032920352 10 1 0.000000000 -0.005173379 -0.006897233 ------------------------------------------------------------------- Cartesian Forces: Max 0.092852008 RMS 0.036844641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.414877244 RMS 0.134642420 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 --- 0.01200 0.01959 0.01959 0.02627 0.02627 Eigenvalues --- 0.02627 0.02627 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34923 0.34923 0.36081 0.36655 0.36655 Eigenvalues --- 0.37661 0.37661 0.53081 0.53081 RFO step: Lambda=-6.69672650D-01 EMin= 1.20021164D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.25301318 RMS(Int)= 0.01455911 Iteration 2 RMS(Cart)= 0.02532433 RMS(Int)= 0.00014511 Iteration 3 RMS(Cart)= 0.00036451 RMS(Int)= 0.00000004 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.27D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56879 0.03646 0.00000 0.01051 0.01051 2.57930 R2 2.03070 -0.03633 0.00000 -0.01214 -0.01214 2.01856 R3 2.01562 0.00642 0.00000 0.00212 0.00212 2.01774 R4 2.05800 -0.00728 0.00000 -0.00247 -0.00247 2.05552 R5 2.77255 0.18159 0.00000 0.06100 0.06100 2.83356 R6 2.05800 -0.00728 0.00000 -0.00247 -0.00247 2.05552 R7 2.56879 0.03646 0.00000 0.01051 0.01051 2.57930 R8 2.03070 -0.03633 0.00000 -0.01214 -0.01214 2.01856 R9 2.01562 0.00642 0.00000 0.00212 0.00212 2.01774 A1 2.08760 0.12010 0.00000 0.05011 0.05011 2.13772 A2 2.10316 -0.05425 0.00000 -0.02264 -0.02264 2.08053 A3 2.09242 -0.06585 0.00000 -0.02748 -0.02748 2.06494 A4 2.23382 -0.20832 0.00000 -0.08108 -0.08108 2.15274 A5 1.90636 0.41488 0.00000 0.16143 0.16143 2.06779 A6 2.14300 -0.20656 0.00000 -0.08035 -0.08035 2.06265 A7 2.14300 -0.20656 0.00000 -0.08035 -0.08035 2.06265 A8 1.90636 0.41488 0.00000 0.16143 0.16143 2.06779 A9 2.23382 -0.20832 0.00000 -0.08108 -0.08108 2.15274 A10 2.08760 0.12010 0.00000 0.05011 0.05011 2.13772 A11 2.10316 -0.05425 0.00000 -0.02264 -0.02264 2.08053 A12 2.09242 -0.06585 0.00000 -0.02748 -0.02748 2.06494 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 0.414877 0.000450 NO RMS Force 0.134642 0.000300 NO Maximum Displacement 0.771076 0.001800 NO RMS Displacement 0.270520 0.001200 NO Predicted change in Energy=-2.218374D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.400496 -0.579999 2 6 0 0.000000 -0.749726 0.619780 3 1 0 0.000000 -1.263426 1.578573 4 6 0 0.000000 0.749726 0.619780 5 1 0 0.000000 1.263426 1.578573 6 6 0 0.000000 1.400496 -0.579999 7 1 0 0.000000 0.881948 -1.513866 8 1 0 0.000000 2.468153 -0.593595 9 1 0 0.000000 -0.881948 -1.513866 10 1 0 0.000000 -2.468153 -0.593595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364906 0.000000 3 H 2.162919 1.087737 0.000000 4 C 2.462301 1.499453 2.229813 0.000000 5 H 3.428689 2.229813 2.526851 1.087737 0.000000 6 C 2.800992 2.462301 3.428689 1.364906 2.162919 7 H 2.466102 2.686039 3.763749 2.137738 3.115879 8 H 3.868673 3.439044 4.317753 2.103632 2.483884 9 H 1.068176 2.137738 3.115879 2.686039 3.763749 10 H 1.067744 2.103632 2.483884 3.439044 4.317753 6 7 8 9 10 6 C 0.000000 7 H 1.068176 0.000000 8 H 1.067744 1.833833 0.000000 9 H 2.466102 1.763896 3.474202 0.000000 10 H 3.868673 3.474202 4.936306 1.833833 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 1.400496 -0.560652 2 6 0 0.000000 0.749726 0.639127 3 1 0 0.000000 1.263426 1.597920 4 6 0 0.000000 -0.749726 0.639127 5 1 0 0.000000 -1.263426 1.597920 6 6 0 0.000000 -1.400496 -0.560652 7 1 0 0.000000 -0.881948 -1.494519 8 1 0 0.000000 -2.468153 -0.574248 9 1 0 0.000000 0.881948 -1.494519 10 1 0 0.000000 2.468153 -0.574248 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2811373 6.5102917 4.8006727 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.0338319408 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: "H:\Transition part 1\ButadieneOpt.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) (A1) (B1) (B2) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (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=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=9.60D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.545299108585E-01 A.U. after 12 cycles NFock= 11 Conv=0.20D-08 -V/T= 1.0042 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 0.007065815 0.045939288 2 6 0.000000000 0.011521161 -0.030442128 3 1 0.000000000 0.002285251 -0.002663234 4 6 0.000000000 -0.011521161 -0.030442128 5 1 0.000000000 -0.002285251 -0.002663234 6 6 0.000000000 -0.007065815 0.045939288 7 1 0.000000000 0.001668524 -0.006732750 8 1 0.000000000 0.006013048 -0.006101175 9 1 0.000000000 -0.001668524 -0.006732750 10 1 0.000000000 -0.006013048 -0.006101175 ------------------------------------------------------------------- Cartesian Forces: Max 0.045939288 RMS 0.014952401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028806652 RMS 0.011430349 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= -7.44D-02 DEPred=-2.22D-01 R= 3.36D-01 Trust test= 3.36D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01200 0.01952 0.01952 0.02627 0.02627 Eigenvalues --- 0.02627 0.02627 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16384 0.22000 0.34835 Eigenvalues --- 0.34923 0.34942 0.36621 0.36655 0.37654 Eigenvalues --- 0.37661 0.52538 0.53081 2.47613 RFO step: Lambda=-2.04121944D-02 EMin= 1.20021164D-02 Quartic linear search produced a step of 0.57002. Iteration 1 RMS(Cart)= 0.16235861 RMS(Int)= 0.00819231 Iteration 2 RMS(Cart)= 0.01053650 RMS(Int)= 0.00002277 Iteration 3 RMS(Cart)= 0.00002537 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.46D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57930 -0.02881 0.00599 -0.09579 -0.08979 2.48951 R2 2.01856 0.00508 -0.00692 0.03468 0.02776 2.04632 R3 2.01774 0.00609 0.00121 0.02158 0.02279 2.04053 R4 2.05552 -0.00343 -0.00141 -0.01174 -0.01314 2.04238 R5 2.83356 -0.01319 0.03477 -0.12468 -0.08991 2.74365 R6 2.05552 -0.00343 -0.00141 -0.01174 -0.01314 2.04238 R7 2.57930 -0.02881 0.00599 -0.09579 -0.08979 2.48951 R8 2.01856 0.00508 -0.00692 0.03468 0.02776 2.04632 R9 2.01774 0.00609 0.00121 0.02158 0.02279 2.04053 A1 2.13772 0.00231 0.02857 -0.00951 0.01905 2.15677 A2 2.08053 0.00492 -0.01290 0.05620 0.04329 2.12382 A3 2.06494 -0.00723 -0.01566 -0.04668 -0.06234 2.00260 A4 2.15274 -0.01265 -0.04622 -0.01144 -0.05766 2.09508 A5 2.06779 0.02685 0.09202 0.03684 0.12886 2.19665 A6 2.06265 -0.01420 -0.04580 -0.02540 -0.07120 1.99145 A7 2.06265 -0.01420 -0.04580 -0.02540 -0.07120 1.99145 A8 2.06779 0.02685 0.09202 0.03684 0.12886 2.19665 A9 2.15274 -0.01265 -0.04622 -0.01144 -0.05766 2.09508 A10 2.13772 0.00231 0.02857 -0.00951 0.01905 2.15677 A11 2.08053 0.00492 -0.01290 0.05620 0.04329 2.12382 A12 2.06494 -0.00723 -0.01566 -0.04668 -0.06234 2.00260 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 0.028807 0.000450 NO RMS Force 0.011430 0.000300 NO Maximum Displacement 0.444634 0.001800 NO RMS Displacement 0.160557 0.001200 NO Predicted change in Energy=-2.649395D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.497655 -0.535157 2 6 0 0.000000 -0.725937 0.532535 3 1 0 0.000000 -1.167283 1.519096 4 6 0 0.000000 0.725937 0.532535 5 1 0 0.000000 1.167283 1.519096 6 6 0 0.000000 1.497655 -0.535157 7 1 0 0.000000 1.117238 -1.549004 8 1 0 0.000000 2.574597 -0.456578 9 1 0 0.000000 -1.117238 -1.549004 10 1 0 0.000000 -2.574597 -0.456578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317390 0.000000 3 H 2.080649 1.080781 0.000000 4 C 2.466644 1.451875 2.134850 0.000000 5 H 3.364796 2.134850 2.334566 1.080781 0.000000 6 C 2.995311 2.466644 3.364796 1.317390 2.080649 7 H 2.804559 2.780306 3.825215 2.117999 3.068507 8 H 4.073010 3.445558 4.231424 2.096637 2.425658 9 H 1.082867 2.117999 3.068507 2.780306 3.825215 10 H 1.079804 2.096637 2.425658 3.445558 4.231424 6 7 8 9 10 6 C 0.000000 7 H 1.082867 0.000000 8 H 1.079804 1.821342 0.000000 9 H 2.804559 2.234477 3.850070 0.000000 10 H 4.073010 3.850070 5.149193 1.821342 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 1.497655 -0.501676 2 6 0 0.000000 0.725937 0.566016 3 1 0 0.000000 1.167283 1.552577 4 6 0 0.000000 -0.725937 0.566016 5 1 0 0.000000 -1.167283 1.552577 6 6 0 0.000000 -1.497655 -0.501676 7 1 0 0.000000 -1.117238 -1.515523 8 1 0 0.000000 -2.574597 -0.423097 9 1 0 0.000000 1.117238 -1.515523 10 1 0 0.000000 2.574597 -0.423097 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4438725 5.9384957 4.6505965 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.0867398248 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: "H:\Transition part 1\ButadieneOpt.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=6.37D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.486413645690E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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 -0.014247399 -0.020729309 2 6 0.000000000 0.003673227 0.015474074 3 1 0.000000000 -0.003621982 0.008820168 4 6 0.000000000 -0.003673227 0.015474074 5 1 0.000000000 0.003621982 0.008820168 6 6 0.000000000 0.014247399 -0.020729309 7 1 0.000000000 0.002101909 -0.000375091 8 1 0.000000000 0.001906244 -0.003189842 9 1 0.000000000 -0.002101909 -0.000375091 10 1 0.000000000 -0.001906244 -0.003189842 ------------------------------------------------------------------- Cartesian Forces: Max 0.020729309 RMS 0.008144175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030383503 RMS 0.008551796 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= -5.89D-03 DEPred=-2.65D-02 R= 2.22D-01 Trust test= 2.22D-01 RLast= 2.99D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01200 0.01951 0.01951 0.02627 0.02627 Eigenvalues --- 0.02627 0.02627 0.13821 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16523 0.22000 0.27038 Eigenvalues --- 0.34923 0.35894 0.36655 0.36794 0.37499 Eigenvalues --- 0.37661 0.48755 0.53081 0.99058 RFO step: Lambda=-1.63035319D-03 EMin= 1.20021164D-02 Quartic linear search produced a step of -0.27070. Iteration 1 RMS(Cart)= 0.03046573 RMS(Int)= 0.00038330 Iteration 2 RMS(Cart)= 0.00058396 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.63D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48951 0.03038 0.02431 0.01316 0.03747 2.52698 R2 2.04632 -0.00039 -0.00752 0.00850 0.00099 2.04731 R3 2.04053 0.00167 -0.00617 0.01076 0.00459 2.04513 R4 2.04238 0.00953 0.00356 0.01581 0.01936 2.06174 R5 2.74365 0.01820 0.02434 0.00669 0.03103 2.77467 R6 2.04238 0.00953 0.00356 0.01581 0.01936 2.06174 R7 2.48951 0.03038 0.02431 0.01316 0.03747 2.52698 R8 2.04632 -0.00039 -0.00752 0.00850 0.00099 2.04731 R9 2.04053 0.00167 -0.00617 0.01076 0.00459 2.04513 A1 2.15677 0.00061 -0.00516 -0.00307 -0.00823 2.14854 A2 2.12382 0.00308 -0.01172 0.03404 0.02233 2.14614 A3 2.00260 -0.00369 0.01688 -0.03097 -0.01410 1.98850 A4 2.09508 0.00056 0.01561 -0.00620 0.00941 2.10449 A5 2.19665 -0.00051 -0.03488 0.01984 -0.01504 2.18161 A6 1.99145 -0.00004 0.01927 -0.01365 0.00563 1.99708 A7 1.99145 -0.00004 0.01927 -0.01365 0.00563 1.99708 A8 2.19665 -0.00051 -0.03488 0.01984 -0.01504 2.18161 A9 2.09508 0.00056 0.01561 -0.00620 0.00941 2.10449 A10 2.15677 0.00061 -0.00516 -0.00307 -0.00823 2.14854 A11 2.12382 0.00308 -0.01172 0.03404 0.02233 2.14614 A12 2.00260 -0.00369 0.01688 -0.03097 -0.01410 1.98850 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 0.030384 0.000450 NO RMS Force 0.008552 0.000300 NO Maximum Displacement 0.087580 0.001800 NO RMS Displacement 0.030657 0.001200 NO Predicted change in Energy=-1.731450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.501092 -0.541303 2 6 0 0.000000 -0.734147 0.554118 3 1 0 0.000000 -1.185273 1.547509 4 6 0 0.000000 0.734147 0.554118 5 1 0 0.000000 1.185273 1.547509 6 6 0 0.000000 1.501092 -0.541303 7 1 0 0.000000 1.096993 -1.546508 8 1 0 0.000000 2.582647 -0.502923 9 1 0 0.000000 -1.096993 -1.546508 10 1 0 0.000000 -2.582647 -0.502923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337219 0.000000 3 H 2.112553 1.091028 0.000000 4 C 2.489225 1.468293 2.161249 0.000000 5 H 3.402896 2.161249 2.370547 1.091028 0.000000 6 C 3.002185 2.489225 3.402896 1.337219 2.112553 7 H 2.785765 2.786701 3.844696 2.131734 3.095277 8 H 4.083920 3.481158 4.289697 2.129387 2.481316 9 H 1.083390 2.131734 3.095277 2.786701 3.844696 10 H 1.082235 2.129387 2.481316 3.481158 4.289697 6 7 8 9 10 6 C 0.000000 7 H 1.083390 0.000000 8 H 1.082235 1.815554 0.000000 9 H 2.785765 2.193986 3.824765 0.000000 10 H 4.083920 3.824765 5.165294 1.815554 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 1.501092 -0.512968 2 6 0 0.000000 0.734147 0.582454 3 1 0 0.000000 1.185273 1.575845 4 6 0 0.000000 -0.734147 0.582454 5 1 0 0.000000 -1.185273 1.575845 6 6 0 0.000000 -1.501092 -0.512968 7 1 0 0.000000 -1.096993 -1.518173 8 1 0 0.000000 -2.582647 -0.474588 9 1 0 0.000000 1.096993 -1.518173 10 1 0 0.000000 2.582647 -0.474588 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5858335 5.8959790 4.5832831 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 70.7238231457 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: "H:\Transition part 1\ButadieneOpt.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) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=2.77D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469810282921E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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 0.001255518 0.001363718 2 6 0.000000000 -0.000868102 -0.002913741 3 1 0.000000000 -0.000759240 0.001361607 4 6 0.000000000 0.000868102 -0.002913741 5 1 0.000000000 0.000759240 0.001361607 6 6 0.000000000 -0.001255518 0.001363718 7 1 0.000000000 0.001571346 0.000770777 8 1 0.000000000 -0.001354985 -0.000582360 9 1 0.000000000 -0.001571346 0.000770777 10 1 0.000000000 0.001354985 -0.000582360 ------------------------------------------------------------------- Cartesian Forces: Max 0.002913741 RMS 0.001164712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001867472 RMS 0.000909457 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= -1.66D-03 DEPred=-1.73D-03 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 8.24D-02 DXNew= 5.0454D-01 2.4716D-01 Trust test= 9.59D-01 RLast= 8.24D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01200 0.01953 0.01953 0.02627 0.02627 Eigenvalues --- 0.02627 0.02627 0.13085 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.17157 0.22000 0.27777 Eigenvalues --- 0.34411 0.34923 0.36655 0.36899 0.37661 Eigenvalues --- 0.38052 0.53081 0.53219 1.06174 RFO step: Lambda=-8.40673366D-05 EMin= 1.20021164D-02 Quartic linear search produced a step of -0.03110. Iteration 1 RMS(Cart)= 0.00549158 RMS(Int)= 0.00002090 Iteration 2 RMS(Cart)= 0.00001936 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.57D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52698 -0.00187 -0.00117 -0.00228 -0.00344 2.52353 R2 2.04731 -0.00130 -0.00003 -0.00247 -0.00251 2.04481 R3 2.04513 -0.00137 -0.00014 -0.00266 -0.00280 2.04233 R4 2.06174 0.00155 -0.00060 0.00607 0.00547 2.06721 R5 2.77467 0.00059 -0.00096 0.00109 0.00012 2.77480 R6 2.06174 0.00155 -0.00060 0.00607 0.00547 2.06721 R7 2.52698 -0.00187 -0.00117 -0.00228 -0.00344 2.52353 R8 2.04731 -0.00130 -0.00003 -0.00247 -0.00251 2.04481 R9 2.04513 -0.00137 -0.00014 -0.00266 -0.00280 2.04233 A1 2.14854 0.00123 0.00026 0.00627 0.00653 2.15507 A2 2.14614 -0.00007 -0.00069 0.00324 0.00255 2.14869 A3 1.98850 -0.00116 0.00044 -0.00951 -0.00908 1.97943 A4 2.10449 -0.00056 -0.00029 -0.00148 -0.00177 2.10272 A5 2.18161 0.00085 0.00047 0.00201 0.00248 2.18410 A6 1.99708 -0.00029 -0.00017 -0.00054 -0.00071 1.99637 A7 1.99708 -0.00029 -0.00017 -0.00054 -0.00071 1.99637 A8 2.18161 0.00085 0.00047 0.00201 0.00248 2.18410 A9 2.10449 -0.00056 -0.00029 -0.00148 -0.00177 2.10272 A10 2.14854 0.00123 0.00026 0.00627 0.00653 2.15507 A11 2.14614 -0.00007 -0.00069 0.00324 0.00255 2.14869 A12 1.98850 -0.00116 0.00044 -0.00951 -0.00908 1.97943 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 0.001867 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.021267 0.001800 NO RMS Displacement 0.005489 0.001200 NO Predicted change in Energy=-4.383967D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.502792 -0.540038 2 6 0 0.000000 -0.734180 0.551986 3 1 0 0.000000 -1.185794 1.548335 4 6 0 0.000000 0.734180 0.551986 5 1 0 0.000000 1.185794 1.548335 6 6 0 0.000000 1.502792 -0.540038 7 1 0 0.000000 1.108247 -1.547608 8 1 0 0.000000 2.582868 -0.501784 9 1 0 0.000000 -1.108247 -1.547608 10 1 0 0.000000 -2.582868 -0.501784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335396 0.000000 3 H 2.112295 1.093923 0.000000 4 C 2.489289 1.468359 2.163102 0.000000 5 H 3.404379 2.163102 2.371587 1.093923 0.000000 6 C 3.005584 2.489289 3.404379 1.335396 2.112295 7 H 2.798700 2.793355 3.853244 2.132656 3.096914 8 H 4.085839 3.480408 4.290198 2.127928 2.480888 9 H 1.082064 2.132656 3.096914 2.793355 3.853244 10 H 1.080753 2.127928 2.480888 3.480408 4.290198 6 7 8 9 10 6 C 0.000000 7 H 1.082064 0.000000 8 H 1.080753 1.807831 0.000000 9 H 2.798700 2.216495 3.836415 0.000000 10 H 4.085839 3.836415 5.165736 1.807831 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 1.502792 -0.511413 2 6 0 0.000000 0.734180 0.580611 3 1 0 0.000000 1.185794 1.576960 4 6 0 0.000000 -0.734180 0.580611 5 1 0 0.000000 -1.185794 1.576960 6 6 0 0.000000 -1.502792 -0.511413 7 1 0 0.000000 -1.108247 -1.518984 8 1 0 0.000000 -2.582868 -0.473159 9 1 0 0.000000 1.108247 -1.518984 10 1 0 0.000000 2.582868 -0.473159 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6533287 5.8837268 4.5792022 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 70.7201927714 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: "H:\Transition part 1\ButadieneOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=1.34D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469242435342E-01 A.U. after 9 cycles NFock= 8 Conv=0.85D-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 0.000216165 -0.000299355 2 6 0.000000000 -0.000109832 -0.000111773 3 1 0.000000000 -0.000118955 0.000226654 4 6 0.000000000 0.000109832 -0.000111773 5 1 0.000000000 0.000118955 0.000226654 6 6 0.000000000 -0.000216165 -0.000299355 7 1 0.000000000 0.000685450 0.000330188 8 1 0.000000000 -0.000381615 -0.000145714 9 1 0.000000000 -0.000685450 0.000330188 10 1 0.000000000 0.000381615 -0.000145714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685450 RMS 0.000254578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000616017 RMS 0.000312978 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= -5.68D-05 DEPred=-4.38D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9576D-02 Trust test= 1.30D+00 RLast= 1.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 0 0 Eigenvalues --- 0.01200 0.01953 0.01953 0.02627 0.02627 Eigenvalues --- 0.02627 0.02627 0.10262 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.17086 0.22000 0.28231 Eigenvalues --- 0.33867 0.34923 0.36655 0.37438 0.37661 Eigenvalues --- 0.37717 0.49636 0.53081 1.10336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.46879682D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42073 -0.42073 Iteration 1 RMS(Cart)= 0.00372481 RMS(Int)= 0.00000903 Iteration 2 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.49D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52353 0.00014 -0.00145 0.00088 -0.00057 2.52296 R2 2.04481 -0.00056 -0.00105 -0.00051 -0.00157 2.04324 R3 2.04233 -0.00039 -0.00118 0.00007 -0.00111 2.04122 R4 2.06721 0.00026 0.00230 -0.00052 0.00178 2.06899 R5 2.77480 0.00032 0.00005 -0.00067 -0.00061 2.77418 R6 2.06721 0.00026 0.00230 -0.00052 0.00178 2.06899 R7 2.52353 0.00014 -0.00145 0.00088 -0.00057 2.52296 R8 2.04481 -0.00056 -0.00105 -0.00051 -0.00157 2.04324 R9 2.04233 -0.00039 -0.00118 0.00007 -0.00111 2.04122 A1 2.15507 0.00062 0.00275 0.00168 0.00443 2.15949 A2 2.14869 -0.00017 0.00107 -0.00024 0.00083 2.14953 A3 1.97943 -0.00044 -0.00382 -0.00144 -0.00526 1.97417 A4 2.10272 -0.00028 -0.00074 0.00001 -0.00073 2.10199 A5 2.18410 0.00053 0.00104 0.00047 0.00151 2.18561 A6 1.99637 -0.00025 -0.00030 -0.00048 -0.00078 1.99558 A7 1.99637 -0.00025 -0.00030 -0.00048 -0.00078 1.99558 A8 2.18410 0.00053 0.00104 0.00047 0.00151 2.18561 A9 2.10272 -0.00028 -0.00074 0.00001 -0.00073 2.10199 A10 2.15507 0.00062 0.00275 0.00168 0.00443 2.15949 A11 2.14869 -0.00017 0.00107 -0.00024 0.00083 2.14953 A12 1.97943 -0.00044 -0.00382 -0.00144 -0.00526 1.97417 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 0.000616 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.014365 0.001800 NO RMS Displacement 0.003724 0.001200 NO Predicted change in Energy=-7.679584D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.504105 -0.539547 2 6 0 0.000000 -0.734017 0.551065 3 1 0 0.000000 -1.185239 1.548624 4 6 0 0.000000 0.734017 0.551065 5 1 0 0.000000 1.185239 1.548624 6 6 0 0.000000 1.504105 -0.539547 7 1 0 0.000000 1.115849 -1.548669 8 1 0 0.000000 2.583567 -0.500580 9 1 0 0.000000 -1.115849 -1.548669 10 1 0 0.000000 -2.583567 -0.500580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335092 0.000000 3 H 2.112377 1.094863 0.000000 4 C 2.489704 1.468034 2.163023 0.000000 5 H 3.404854 2.163023 2.370479 1.094863 0.000000 6 C 3.008210 2.489704 3.404854 1.335092 2.112377 7 H 2.807576 2.798372 3.858527 2.134170 3.098071 8 H 4.087858 3.480276 4.289888 2.127626 2.480838 9 H 1.081236 2.134170 3.098071 2.798372 3.858527 10 H 1.080165 2.127626 2.480838 3.480276 4.289888 6 7 8 9 10 6 C 0.000000 7 H 1.081236 0.000000 8 H 1.080165 1.803521 0.000000 9 H 2.807576 2.231697 3.845018 0.000000 10 H 4.087858 3.845018 5.167134 1.803521 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 1.504105 -0.510779 2 6 0 0.000000 0.734017 0.579833 3 1 0 0.000000 1.185239 1.577392 4 6 0 0.000000 -0.734017 0.579833 5 1 0 0.000000 -1.185239 1.577392 6 6 0 0.000000 -1.504105 -0.510779 7 1 0 0.000000 -1.115849 -1.519901 8 1 0 0.000000 -2.583567 -0.471812 9 1 0 0.000000 1.115849 -1.519901 10 1 0 0.000000 2.583567 -0.471812 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6798283 5.8749896 4.5752065 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 70.7122643632 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: "H:\Transition part 1\ButadieneOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=1.80D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469158098568E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-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 -0.000040181 -0.000464957 2 6 0.000000000 -0.000218420 0.000374871 3 1 0.000000000 0.000025266 -0.000148990 4 6 0.000000000 0.000218420 0.000374871 5 1 0.000000000 -0.000025266 -0.000148990 6 6 0.000000000 0.000040181 -0.000464957 7 1 0.000000000 0.000127697 0.000131967 8 1 0.000000000 0.000031048 0.000107109 9 1 0.000000000 -0.000127697 0.000131967 10 1 0.000000000 -0.000031048 0.000107109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464957 RMS 0.000177957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392079 RMS 0.000155002 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= -8.43D-06 DEPred=-7.68D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 5.0454D-01 3.2518D-02 Trust test= 1.10D+00 RLast= 1.08D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 0 0 Eigenvalues --- 0.01200 0.01953 0.01953 0.02627 0.02627 Eigenvalues --- 0.02627 0.02627 0.10225 0.16000 0.16000 Eigenvalues --- 0.16000 0.16059 0.16656 0.22000 0.27695 Eigenvalues --- 0.33977 0.34923 0.36655 0.37661 0.37803 Eigenvalues --- 0.38926 0.45594 0.53081 1.07871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-9.44344533D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23905 -0.30868 0.06963 Iteration 1 RMS(Cart)= 0.00122765 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.77D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52296 0.00030 0.00010 -0.00003 0.00007 2.52303 R2 2.04324 -0.00017 -0.00020 -0.00030 -0.00050 2.04274 R3 2.04122 0.00003 -0.00007 0.00016 0.00009 2.04131 R4 2.06899 -0.00015 0.00004 -0.00027 -0.00022 2.06877 R5 2.77418 0.00039 -0.00016 0.00068 0.00052 2.77470 R6 2.06899 -0.00015 0.00004 -0.00027 -0.00022 2.06877 R7 2.52296 0.00030 0.00010 -0.00003 0.00007 2.52303 R8 2.04324 -0.00017 -0.00020 -0.00030 -0.00050 2.04274 R9 2.04122 0.00003 -0.00007 0.00016 0.00009 2.04131 A1 2.15949 0.00017 0.00060 0.00031 0.00091 2.16040 A2 2.14953 -0.00019 0.00002 -0.00059 -0.00057 2.14896 A3 1.97417 0.00002 -0.00063 0.00028 -0.00034 1.97382 A4 2.10199 -0.00017 -0.00005 -0.00044 -0.00049 2.10150 A5 2.18561 0.00027 0.00019 0.00026 0.00045 2.18606 A6 1.99558 -0.00010 -0.00014 0.00018 0.00004 1.99563 A7 1.99558 -0.00010 -0.00014 0.00018 0.00004 1.99563 A8 2.18561 0.00027 0.00019 0.00026 0.00045 2.18606 A9 2.10199 -0.00017 -0.00005 -0.00044 -0.00049 2.10150 A10 2.15949 0.00017 0.00060 0.00031 0.00091 2.16040 A11 2.14953 -0.00019 0.00002 -0.00059 -0.00057 2.14896 A12 1.97417 0.00002 -0.00063 0.00028 -0.00034 1.97382 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 0.000392 0.000450 YES RMS Force 0.000155 0.000300 YES Maximum Displacement 0.004003 0.001800 NO RMS Displacement 0.001228 0.001200 NO Predicted change in Energy=-6.201980D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.504755 -0.539559 2 6 0 0.000000 -0.734155 0.550737 3 1 0 0.000000 -1.185371 1.548168 4 6 0 0.000000 0.734155 0.550737 5 1 0 0.000000 1.185371 1.548168 6 6 0 0.000000 1.504755 -0.539559 7 1 0 0.000000 1.117967 -1.548961 8 1 0 0.000000 2.584225 -0.499493 9 1 0 0.000000 -1.117967 -1.548961 10 1 0 0.000000 -2.584225 -0.499493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335129 0.000000 3 H 2.112016 1.094745 0.000000 4 C 2.490274 1.468310 2.163204 0.000000 5 H 3.405200 2.163204 2.370742 1.094745 0.000000 6 C 3.009511 2.490274 3.405200 1.335129 2.112016 7 H 2.810261 2.799837 3.859738 2.134489 3.097862 8 H 4.089176 3.480607 4.289845 2.127379 2.479861 9 H 1.080970 2.134489 3.097862 2.799837 3.859738 10 H 1.080213 2.127379 2.479861 3.480607 4.289845 6 7 8 9 10 6 C 0.000000 7 H 1.080970 0.000000 8 H 1.080213 1.803134 0.000000 9 H 2.810261 2.235934 3.848065 0.000000 10 H 4.089176 3.848065 5.168449 1.803134 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 1.504755 -0.510678 2 6 0 0.000000 0.734155 0.579618 3 1 0 0.000000 1.185371 1.577050 4 6 0 0.000000 -0.734155 0.579618 5 1 0 0.000000 -1.185371 1.577050 6 6 0 0.000000 -1.504755 -0.510678 7 1 0 0.000000 -1.117967 -1.520079 8 1 0 0.000000 -2.584225 -0.470612 9 1 0 0.000000 1.117967 -1.520079 10 1 0 0.000000 2.584225 -0.470612 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6898145 5.8702923 4.5728453 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 70.7071330920 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: "H:\Transition part 1\ButadieneOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=1.64D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469147821237E-01 A.U. after 8 cycles NFock= 7 Conv=0.57D-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 -0.000055960 -0.000328818 2 6 0.000000000 -0.000015765 0.000247619 3 1 0.000000000 0.000039181 -0.000076150 4 6 0.000000000 0.000015765 0.000247619 5 1 0.000000000 -0.000039181 -0.000076150 6 6 0.000000000 0.000055960 -0.000328818 7 1 0.000000000 0.000031054 0.000059373 8 1 0.000000000 0.000039589 0.000097977 9 1 0.000000000 -0.000031054 0.000059373 10 1 0.000000000 -0.000039589 0.000097977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328818 RMS 0.000114253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213097 RMS 0.000087808 Search for a local minimum. Step number 7 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 7 DE= -1.03D-06 DEPred=-6.20D-07 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-03 DXNew= 5.0454D-01 6.2435D-03 Trust test= 1.66D+00 RLast= 2.08D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 0 0 Eigenvalues --- 0.01200 0.01952 0.01952 0.02627 0.02627 Eigenvalues --- 0.02627 0.02627 0.11061 0.13475 0.16000 Eigenvalues --- 0.16000 0.16000 0.16633 0.22000 0.24402 Eigenvalues --- 0.32261 0.34923 0.35855 0.36655 0.37661 Eigenvalues --- 0.38176 0.44125 0.53081 0.83836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.53530945D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.87722 -0.76888 -0.20142 0.09309 Iteration 1 RMS(Cart)= 0.00138357 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.32D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52303 0.00021 0.00032 -0.00005 0.00027 2.52330 R2 2.04274 -0.00007 -0.00038 -0.00006 -0.00044 2.04230 R3 2.04131 0.00004 0.00022 0.00004 0.00026 2.04156 R4 2.06877 -0.00009 -0.00051 0.00012 -0.00039 2.06838 R5 2.77470 0.00010 0.00038 -0.00026 0.00012 2.77482 R6 2.06877 -0.00009 -0.00051 0.00012 -0.00039 2.06838 R7 2.52303 0.00021 0.00032 -0.00005 0.00027 2.52330 R8 2.04274 -0.00007 -0.00038 -0.00006 -0.00044 2.04230 R9 2.04131 0.00004 0.00022 0.00004 0.00026 2.04156 A1 2.16040 0.00008 0.00067 0.00009 0.00076 2.16116 A2 2.14896 -0.00014 -0.00064 -0.00049 -0.00114 2.14782 A3 1.97382 0.00006 -0.00003 0.00041 0.00038 1.97420 A4 2.10150 -0.00007 -0.00035 0.00005 -0.00030 2.10120 A5 2.18606 0.00015 0.00033 0.00020 0.00053 2.18659 A6 1.99563 -0.00008 0.00002 -0.00025 -0.00023 1.99540 A7 1.99563 -0.00008 0.00002 -0.00025 -0.00023 1.99540 A8 2.18606 0.00015 0.00033 0.00020 0.00053 2.18659 A9 2.10150 -0.00007 -0.00035 0.00005 -0.00030 2.10120 A10 2.16040 0.00008 0.00067 0.00009 0.00076 2.16116 A11 2.14896 -0.00014 -0.00064 -0.00049 -0.00114 2.14782 A12 1.97382 0.00006 -0.00003 0.00041 0.00038 1.97420 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 0.000213 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.003919 0.001800 NO RMS Displacement 0.001383 0.001200 NO Predicted change in Energy=-4.602857D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.505448 -0.539731 2 6 0 0.000000 -0.734185 0.550275 3 1 0 0.000000 -1.185086 1.547623 4 6 0 0.000000 0.734185 0.550275 5 1 0 0.000000 1.185086 1.547623 6 6 0 0.000000 1.505448 -0.539731 7 1 0 0.000000 1.120041 -1.549412 8 1 0 0.000000 2.584984 -0.497862 9 1 0 0.000000 -1.120041 -1.549412 10 1 0 0.000000 -2.584984 -0.497862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335275 0.000000 3 H 2.111795 1.094538 0.000000 4 C 2.490797 1.468371 2.162939 0.000000 5 H 3.405292 2.162939 2.370172 1.094538 0.000000 6 C 3.010895 2.490797 3.405292 1.335275 2.111795 7 H 2.812943 2.801221 3.860730 2.134847 3.097717 8 H 4.090645 3.480729 4.289223 2.126980 2.478653 9 H 1.080738 2.134847 3.097717 2.801221 3.860730 10 H 1.080348 2.126980 2.478653 3.480729 4.289223 6 7 8 9 10 6 C 0.000000 7 H 1.080738 0.000000 8 H 1.080348 1.803279 0.000000 9 H 2.812943 2.240082 3.851359 0.000000 10 H 4.090645 3.851359 5.169967 1.803279 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 1.505448 -0.510638 2 6 0 0.000000 0.734185 0.579368 3 1 0 0.000000 1.185086 1.576715 4 6 0 0.000000 -0.734185 0.579368 5 1 0 0.000000 -1.185086 1.576715 6 6 0 0.000000 -1.505448 -0.510638 7 1 0 0.000000 -1.120041 -1.520319 8 1 0 0.000000 -2.584984 -0.468770 9 1 0 0.000000 1.120041 -1.520319 10 1 0 0.000000 2.584984 -0.468770 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6999837 5.8657282 4.5705712 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 70.7022949709 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: "H:\Transition part 1\ButadieneOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=4.66D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469142326322E-01 A.U. after 8 cycles NFock= 7 Conv=0.61D-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 -0.000033642 -0.000051845 2 6 0.000000000 0.000026207 -0.000016673 3 1 0.000000000 -0.000005160 0.000025631 4 6 0.000000000 -0.000026207 -0.000016673 5 1 0.000000000 0.000005160 0.000025631 6 6 0.000000000 0.000033642 -0.000051845 7 1 0.000000000 -0.000023901 0.000008839 8 1 0.000000000 0.000004682 0.000034048 9 1 0.000000000 0.000023901 0.000008839 10 1 0.000000000 -0.000004682 0.000034048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051845 RMS 0.000022058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040376 RMS 0.000016823 Search for a local minimum. Step number 8 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 7 8 DE= -5.49D-07 DEPred=-4.60D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.42D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 0 0 0 Eigenvalues --- 0.01200 0.01952 0.01952 0.02627 0.02627 Eigenvalues --- 0.02627 0.02627 0.10661 0.12697 0.16000 Eigenvalues --- 0.16000 0.16000 0.16539 0.22000 0.22191 Eigenvalues --- 0.34004 0.34923 0.35744 0.36655 0.37661 Eigenvalues --- 0.38226 0.41257 0.53081 0.82386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.13885358D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.49039 -0.82215 0.23122 0.15268 -0.05215 Iteration 1 RMS(Cart)= 0.00024650 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.05D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52330 0.00002 -0.00001 0.00004 0.00003 2.52333 R2 2.04230 0.00000 -0.00002 -0.00001 -0.00003 2.04227 R3 2.04156 0.00001 0.00006 -0.00002 0.00005 2.04161 R4 2.06838 0.00003 -0.00001 0.00008 0.00007 2.06845 R5 2.77482 -0.00001 -0.00005 0.00002 -0.00003 2.77479 R6 2.06838 0.00003 -0.00001 0.00008 0.00007 2.06845 R7 2.52330 0.00002 -0.00001 0.00004 0.00003 2.52333 R8 2.04230 0.00000 -0.00002 -0.00001 -0.00003 2.04227 R9 2.04156 0.00001 0.00006 -0.00002 0.00005 2.04161 A1 2.16116 -0.00001 -0.00004 -0.00007 -0.00011 2.16105 A2 2.14782 -0.00003 -0.00032 0.00002 -0.00030 2.14753 A3 1.97420 0.00004 0.00036 0.00005 0.00040 1.97461 A4 2.10120 -0.00001 0.00000 -0.00002 -0.00002 2.10118 A5 2.18659 0.00003 0.00009 0.00004 0.00013 2.18672 A6 1.99540 -0.00002 -0.00009 -0.00002 -0.00011 1.99529 A7 1.99540 -0.00002 -0.00009 -0.00002 -0.00011 1.99529 A8 2.18659 0.00003 0.00009 0.00004 0.00013 2.18672 A9 2.10120 -0.00001 0.00000 -0.00002 -0.00002 2.10118 A10 2.16116 -0.00001 -0.00004 -0.00007 -0.00011 2.16105 A11 2.14782 -0.00003 -0.00032 0.00002 -0.00030 2.14753 A12 1.97420 0.00004 0.00036 0.00005 0.00040 1.97461 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 0.000040 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000736 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-2.258328D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0803 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,4) 1.4684 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0945 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3353 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0807 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0803 -DE/DX = 0.0 ! ! A1 A(2,1,9) 123.8253 -DE/DX = 0.0 ! ! A2 A(2,1,10) 123.0613 -DE/DX = 0.0 ! ! A3 A(9,1,10) 113.1135 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.39 -DE/DX = 0.0 ! ! A5 A(1,2,4) 125.2823 -DE/DX = 0.0 ! ! A6 A(3,2,4) 114.3277 -DE/DX = 0.0 ! ! A7 A(2,4,5) 114.3277 -DE/DX = 0.0 ! ! A8 A(2,4,6) 125.2823 -DE/DX = 0.0 ! ! A9 A(5,4,6) 120.39 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.8253 -DE/DX = 0.0 ! ! A11 A(4,6,8) 123.0613 -DE/DX = 0.0 ! ! A12 A(7,6,8) 113.1135 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,4,5) 180.0 -DE/DX = 0.0 ! ! D6 D(1,2,4,6) 0.0 -DE/DX = 0.0 ! ! D7 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! ! D8 D(3,2,4,6) 180.0 -DE/DX = 0.0 ! ! D9 D(2,4,6,7) 0.0 -DE/DX = 0.0 ! ! D10 D(2,4,6,8) 180.0 -DE/DX = 0.0 ! ! D11 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D12 D(5,4,6,8) 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 -1.505448 -0.539731 2 6 0 0.000000 -0.734185 0.550275 3 1 0 0.000000 -1.185086 1.547623 4 6 0 0.000000 0.734185 0.550275 5 1 0 0.000000 1.185086 1.547623 6 6 0 0.000000 1.505448 -0.539731 7 1 0 0.000000 1.120041 -1.549412 8 1 0 0.000000 2.584984 -0.497862 9 1 0 0.000000 -1.120041 -1.549412 10 1 0 0.000000 -2.584984 -0.497862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335275 0.000000 3 H 2.111795 1.094538 0.000000 4 C 2.490797 1.468371 2.162939 0.000000 5 H 3.405292 2.162939 2.370172 1.094538 0.000000 6 C 3.010895 2.490797 3.405292 1.335275 2.111795 7 H 2.812943 2.801221 3.860730 2.134847 3.097717 8 H 4.090645 3.480729 4.289223 2.126980 2.478653 9 H 1.080738 2.134847 3.097717 2.801221 3.860730 10 H 1.080348 2.126980 2.478653 3.480729 4.289223 6 7 8 9 10 6 C 0.000000 7 H 1.080738 0.000000 8 H 1.080348 1.803279 0.000000 9 H 2.812943 2.240082 3.851359 0.000000 10 H 4.090645 3.851359 5.169967 1.803279 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 1.505448 -0.510638 2 6 0 0.000000 0.734185 0.579368 3 1 0 0.000000 1.185086 1.576715 4 6 0 0.000000 -0.734185 0.579368 5 1 0 0.000000 -1.185086 1.576715 6 6 0 0.000000 -1.505448 -0.510638 7 1 0 0.000000 -1.120041 -1.520319 8 1 0 0.000000 -2.584984 -0.468770 9 1 0 0.000000 1.120041 -1.520319 10 1 0 0.000000 2.584984 -0.468770 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6999837 5.8657282 4.5705712 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.03448 -0.94036 -0.80968 -0.67675 -0.62060 Alpha occ. eigenvalues -- -0.55083 -0.52087 -0.45603 -0.43938 -0.43742 Alpha occ. eigenvalues -- -0.35169 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16135 0.18990 0.21343 Alpha virt. eigenvalues -- 0.21559 0.21592 0.23006 0.23272 0.23404 Alpha virt. eigenvalues -- 0.24474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323774 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113661 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862342 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113661 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862342 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.323774 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 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 0.848483 0.000000 0.000000 0.000000 8 H 0.000000 0.851741 0.000000 0.000000 9 H 0.000000 0.000000 0.848483 0.000000 10 H 0.000000 0.000000 0.000000 0.851741 Mulliken charges: 1 1 C -0.323774 2 C -0.113661 3 H 0.137658 4 C -0.113661 5 H 0.137658 6 C -0.323774 7 H 0.151517 8 H 0.148259 9 H 0.151517 10 H 0.148259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023997 2 C 0.023997 4 C 0.023997 6 C -0.023997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0718 Tot= 0.0718 N-N= 7.070229497088D+01 E-N=-1.145193907111D+02 KE=-1.311521534899D+01 Symmetry A1 KE=-6.605682635601D+00 Symmetry A2 KE=-6.697949077328D-01 Symmetry B1 KE=-8.049090322684D-01 Symmetry B2 KE=-5.034828773390D+00 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C4H6|MHB314|02-Mar-2017|0 ||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Requ ired||0,1|C,0.,-1.5054476351,-0.5397309138|C,0.,-0.7341854944,0.550275 1045|H,0.,-1.1850860872,1.547622572|C,0.,0.7341854944,0.5502751045|H,0 .,1.1850860872,1.547622572|C,0.,1.5054476351,-0.5397309138|H,0.,1.1200 409471,-1.5494119048|H,0.,2.5849835178,-0.4978620279|H,0.,-1.120040947 1,-1.5494119048|H,0.,-2.5849835178,-0.4978620279||Version=EM64W-G09Rev D.01|State=1-A1|HF=0.0469142|RMSD=6.052e-009|RMSF=2.206e-005|Dipole=0. ,0.,0.0282418|PG=C02V [SGV(C4H6)]||@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 15:11:39 2017.