Entering Link 1 = C:\G09W\l1.exe PID= 4700. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 02-Dec-2013 ****************************************** %chk=C:\Users\Keir\Dropbox\Physical Computational\Diels Alder\butadiene.chk --------------------------- # opt am1 geom=connectivity --------------------------- 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=1/1,2,3; 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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=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=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Butadiene optimisation ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.72346 0.57238 0.04703 C -1.49561 -0.51544 0.09722 H -1.18266 1.5773 0.06905 H -2.58917 -0.44925 0.16516 H -1.09344 -1.53651 0.0703 C 0.72346 0.57238 -0.04703 C 1.49561 -0.51544 -0.09722 H 2.58917 -0.44925 -0.16516 H 1.09344 -1.53651 -0.0703 H 1.18266 1.5773 -0.06905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3349 estimate D2E/DX2 ! ! R2 R(1,3) 1.1051 estimate D2E/DX2 ! ! R3 R(1,6) 1.45 estimate D2E/DX2 ! ! R4 R(2,4) 1.0977 estimate D2E/DX2 ! ! R5 R(2,5) 1.0977 estimate D2E/DX2 ! ! R6 R(6,7) 1.3349 estimate D2E/DX2 ! ! R7 R(6,10) 1.1051 estimate D2E/DX2 ! ! R8 R(7,8) 1.0977 estimate D2E/DX2 ! ! R9 R(7,9) 1.0977 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9947 estimate D2E/DX2 ! ! A2 A(2,1,6) 125.4247 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.5791 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.9675 estimate D2E/DX2 ! ! A5 A(1,2,5) 123.0336 estimate D2E/DX2 ! ! A6 A(4,2,5) 114.9986 estimate D2E/DX2 ! ! A7 A(1,6,7) 125.4247 estimate D2E/DX2 ! ! A8 A(1,6,10) 114.5791 estimate D2E/DX2 ! ! A9 A(7,6,10) 119.9947 estimate D2E/DX2 ! ! A10 A(6,7,8) 121.9675 estimate D2E/DX2 ! ! A11 A(6,7,9) 123.0336 estimate D2E/DX2 ! ! A12 A(8,7,9) 114.9985 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.2745 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 179.4846 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -179.8072 estimate D2E/DX2 ! ! D4 D(6,1,2,5) -0.0481 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.5549 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -179.555 estimate D2E/DX2 ! ! D8 D(3,1,6,10) 0.8901 estimate D2E/DX2 ! ! D9 D(1,6,7,8) -179.8071 estimate D2E/DX2 ! ! D10 D(1,6,7,9) -0.0481 estimate D2E/DX2 ! ! D11 D(10,6,7,8) -0.2745 estimate D2E/DX2 ! ! D12 D(10,6,7,9) 179.4846 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 -0.723462 0.572376 0.047026 2 6 0 -1.495611 -0.515443 0.097217 3 1 0 -1.182663 1.577301 0.069052 4 1 0 -2.589168 -0.449254 0.165159 5 1 0 -1.093442 -1.536511 0.070302 6 6 0 0.723462 0.572376 -0.047026 7 6 0 1.495611 -0.515443 -0.097217 8 1 0 2.589168 -0.449254 -0.165158 9 1 0 1.093442 -1.536512 -0.070302 10 1 0 1.182663 1.577301 -0.069052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334947 0.000000 3 H 1.105090 2.116201 0.000000 4 H 2.130385 1.097663 2.468688 0.000000 5 H 2.141222 1.097746 3.115091 1.851574 0.000000 6 C 1.449978 2.475569 2.157930 3.473078 2.786092 7 C 2.475569 2.997535 3.402995 4.093733 2.788160 8 H 3.473078 4.093733 4.288180 5.188861 3.846971 9 H 2.786092 2.788160 3.859520 3.846971 2.191398 10 H 2.157930 3.402995 2.369353 4.288180 3.859520 6 7 8 9 10 6 C 0.000000 7 C 1.334947 0.000000 8 H 2.130385 1.097663 0.000000 9 H 2.141222 1.097746 1.851574 0.000000 10 H 1.105090 2.116201 2.468688 3.115091 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.724989 0.576834 2 6 0 0.000000 -1.498768 -0.510985 3 1 0 -0.007806 -1.184651 1.581759 4 1 0 -0.003134 -2.594429 -0.444796 5 1 0 -0.000772 -1.095699 -1.532054 6 6 0 0.000000 0.724989 0.576834 7 6 0 0.000000 1.498768 -0.510985 8 1 0 0.003134 2.594429 -0.444796 9 1 0 0.000772 1.095699 -1.532054 10 1 0 0.007806 1.184651 1.581759 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7004142 5.9217953 4.6045728 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0309485822 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=3.07D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488099636423E-01 A.U. after 12 cycles Convg = 0.2187D-08 -V/T = 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32784 -1.12480 -0.88827 -0.70099 -0.61985 Alpha occ. eigenvalues -- -0.55147 -0.51368 -0.44843 -0.44167 -0.43766 Alpha occ. eigenvalues -- -0.34385 Alpha virt. eigenvalues -- 0.01717 0.08494 0.14493 0.14522 0.15737 Alpha virt. eigenvalues -- 0.16926 0.18713 0.18942 0.20800 0.21071 Alpha virt. eigenvalues -- 0.21982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136526 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.208210 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.880012 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887231 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.888021 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136526 7 C 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 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.208210 0.000000 0.000000 0.000000 8 H 0.000000 0.887231 0.000000 0.000000 9 H 0.000000 0.000000 0.888021 0.000000 10 H 0.000000 0.000000 0.000000 0.880012 Mulliken atomic charges: 1 1 C -0.136526 2 C -0.208210 3 H 0.119988 4 H 0.112769 5 H 0.111979 6 C -0.136526 7 C -0.208210 8 H 0.112769 9 H 0.111979 10 H 0.119988 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016538 2 C 0.016538 6 C -0.016538 7 C 0.016538 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0419 Tot= 0.0419 N-N= 7.003094858216D+01 E-N=-1.117677885163D+02 KE=-1.339948524749D+01 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 0.000387314 0.000162142 -0.000808342 2 6 -0.000372029 -0.000042494 -0.000196436 3 1 -0.000044076 -0.000075837 0.000343963 4 1 0.000013494 -0.000000810 0.000098265 5 1 -0.000214326 -0.000043001 0.000229748 6 6 -0.000387314 0.000162142 0.000808342 7 6 0.000372029 -0.000042494 0.000196436 8 1 -0.000013494 -0.000000810 -0.000098265 9 1 0.000214326 -0.000043001 -0.000229748 10 1 0.000044076 -0.000075837 -0.000343963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808342 RMS 0.000288089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000962343 RMS 0.000344703 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01428 0.02226 0.02226 0.02949 0.02949 Eigenvalues --- 0.02949 0.02949 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33125 0.33125 0.33933 0.33933 0.33942 Eigenvalues --- 0.33942 0.38248 0.58352 0.58352 RFO step: Lambda=-3.27317505D-05 EMin= 1.42764238D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00795253 RMS(Int)= 0.00003477 Iteration 2 RMS(Cart)= 0.00003893 RMS(Int)= 0.00000905 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000905 ClnCor: largest displacement from symmetrization is 2.63D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52268 0.00041 0.00000 0.00070 0.00070 2.52338 R2 2.08832 -0.00004 0.00000 -0.00013 -0.00013 2.08819 R3 2.74006 0.00021 0.00000 0.00054 0.00054 2.74060 R4 2.07428 -0.00001 0.00000 -0.00002 -0.00002 2.07426 R5 2.07444 -0.00004 0.00000 -0.00013 -0.00013 2.07431 R6 2.52268 0.00041 0.00000 0.00070 0.00070 2.52338 R7 2.08832 -0.00004 0.00000 -0.00013 -0.00013 2.08819 R8 2.07428 -0.00001 0.00000 -0.00002 -0.00002 2.07426 R9 2.07444 -0.00004 0.00000 -0.00013 -0.00013 2.07431 A1 2.09430 -0.00058 0.00000 -0.00275 -0.00277 2.09153 A2 2.18907 0.00096 0.00000 0.00439 0.00437 2.19345 A3 1.99978 -0.00038 0.00000 -0.00156 -0.00158 1.99820 A4 2.12873 -0.00016 0.00000 -0.00097 -0.00098 2.12775 A5 2.14734 0.00032 0.00000 0.00198 0.00197 2.14931 A6 2.00710 -0.00016 0.00000 -0.00098 -0.00099 2.00611 A7 2.18907 0.00096 0.00000 0.00439 0.00437 2.19345 A8 1.99978 -0.00038 0.00000 -0.00156 -0.00158 1.99820 A9 2.09430 -0.00058 0.00000 -0.00275 -0.00277 2.09153 A10 2.12873 -0.00016 0.00000 -0.00097 -0.00098 2.12775 A11 2.14734 0.00032 0.00000 0.00198 0.00197 2.14931 A12 2.00710 -0.00016 0.00000 -0.00098 -0.00099 2.00611 D1 -0.00479 0.00004 0.00000 0.00286 0.00285 -0.00194 D2 3.13260 0.00032 0.00000 0.01216 0.01216 -3.13843 D3 -3.13823 -0.00022 0.00000 -0.00877 -0.00877 3.13619 D4 -0.00084 0.00006 0.00000 0.00053 0.00054 -0.00030 D5 0.00000 0.00023 0.00000 0.01022 0.01022 0.01022 D6 -3.13383 -0.00001 0.00000 -0.00085 -0.00085 -3.13467 D7 -3.13383 -0.00001 0.00000 -0.00085 -0.00085 -3.13467 D8 0.01554 -0.00026 0.00000 -0.01191 -0.01192 0.00362 D9 -3.13823 -0.00022 0.00000 -0.00877 -0.00877 3.13619 D10 -0.00084 0.00006 0.00000 0.00053 0.00054 -0.00030 D11 -0.00479 0.00004 0.00000 0.00286 0.00285 -0.00194 D12 3.13260 0.00032 0.00000 0.01216 0.01216 -3.13843 Item Value Threshold Converged? Maximum Force 0.000962 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.021297 0.001800 NO RMS Displacement 0.007948 0.001200 NO Predicted change in Energy=-1.639448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723838 0.569688 0.043316 2 6 0 -1.500857 -0.515023 0.095369 3 1 0 -1.181173 1.575304 0.068862 4 1 0 -2.593895 -0.442947 0.165451 5 1 0 -1.104711 -1.538552 0.076626 6 6 0 0.723838 0.569688 -0.043316 7 6 0 1.500857 -0.515023 -0.095369 8 1 0 2.593895 -0.442948 -0.165451 9 1 0 1.104711 -1.538552 -0.076626 10 1 0 1.181173 1.575304 -0.068862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335316 0.000000 3 H 1.105020 2.114797 0.000000 4 H 2.130132 1.097651 2.465452 0.000000 5 H 2.142627 1.097677 3.114804 1.850921 0.000000 6 C 1.450265 2.478931 2.157061 3.475107 2.793323 7 C 2.478931 3.007769 3.404368 4.103684 2.804671 8 H 3.475107 4.103684 4.287118 5.198333 3.865054 9 H 2.793323 2.804671 3.865557 3.865054 2.214731 10 H 2.157061 3.404368 2.366356 4.287118 3.865557 6 7 8 9 10 6 C 0.000000 7 C 1.335316 0.000000 8 H 2.130132 1.097651 0.000000 9 H 2.142627 1.097677 1.850921 0.000000 10 H 1.105020 2.114797 2.465452 3.114804 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001804 0.725130 0.574902 2 6 0 -0.001804 1.503883 -0.509809 3 1 0 0.004762 1.183169 1.580517 4 1 0 -0.003744 2.599164 -0.437734 5 1 0 -0.007745 1.107338 -1.533338 6 6 0 -0.001804 -0.725130 0.574902 7 6 0 0.001804 -1.503883 -0.509809 8 1 0 0.003744 -2.599164 -0.437734 9 1 0 0.007745 -1.107338 -1.533338 10 1 0 -0.004762 -1.183169 1.580517 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7806776 5.8895016 4.5889651 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9982441112 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 Initial guess read from the read-write file. 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 (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=2.06D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488003751036E-01 A.U. after 13 cycles Convg = 0.5062D-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 0.000552509 -0.000456975 0.000308235 2 6 0.000392376 0.000279642 0.000300209 3 1 -0.000074134 0.000104845 -0.000092020 4 1 -0.000048127 0.000024338 -0.000187716 5 1 0.000012173 0.000048150 -0.000115220 6 6 -0.000552509 -0.000456975 -0.000308235 7 6 -0.000392376 0.000279642 -0.000300209 8 1 0.000048127 0.000024338 0.000187716 9 1 -0.000012173 0.000048150 0.000115220 10 1 0.000074134 0.000104845 0.000092020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552509 RMS 0.000259516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000820554 RMS 0.000213092 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -9.59D-06 DEPred=-1.64D-05 R= 5.85D-01 SS= 1.41D+00 RLast= 2.80D-02 DXNew= 5.0454D-01 8.4102D-02 Trust test= 5.85D-01 RLast= 2.80D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01428 0.02225 0.02318 0.02881 0.02949 Eigenvalues --- 0.02949 0.03818 0.15692 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16038 0.21292 0.22000 Eigenvalues --- 0.33125 0.33215 0.33926 0.33933 0.33942 Eigenvalues --- 0.33950 0.40755 0.58352 0.61478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.66057484D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70993 0.29007 Iteration 1 RMS(Cart)= 0.00140138 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 ClnCor: largest displacement from symmetrization is 1.36D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52338 -0.00049 -0.00020 -0.00034 -0.00054 2.52284 R2 2.08819 0.00012 0.00004 0.00022 0.00025 2.08844 R3 2.74060 -0.00082 -0.00016 -0.00132 -0.00148 2.73912 R4 2.07426 0.00004 0.00001 0.00007 0.00008 2.07434 R5 2.07431 -0.00004 0.00004 -0.00013 -0.00009 2.07422 R6 2.52338 -0.00049 -0.00020 -0.00034 -0.00054 2.52284 R7 2.08819 0.00012 0.00004 0.00022 0.00025 2.08844 R8 2.07426 0.00004 0.00001 0.00007 0.00008 2.07434 R9 2.07431 -0.00004 0.00004 -0.00013 -0.00009 2.07422 A1 2.09153 0.00007 0.00080 -0.00084 -0.00004 2.09150 A2 2.19345 -0.00017 -0.00127 0.00107 -0.00020 2.19325 A3 1.99820 0.00011 0.00046 -0.00023 0.00024 1.99844 A4 2.12775 -0.00001 0.00029 -0.00039 -0.00010 2.12765 A5 2.14931 -0.00003 -0.00057 0.00059 0.00002 2.14933 A6 2.00611 0.00004 0.00029 -0.00019 0.00010 2.00621 A7 2.19345 -0.00017 -0.00127 0.00107 -0.00020 2.19325 A8 1.99820 0.00011 0.00046 -0.00023 0.00024 1.99844 A9 2.09153 0.00007 0.00080 -0.00084 -0.00004 2.09150 A10 2.12775 -0.00001 0.00029 -0.00039 -0.00010 2.12765 A11 2.14931 -0.00003 -0.00057 0.00059 0.00002 2.14933 A12 2.00611 0.00004 0.00029 -0.00019 0.00010 2.00621 D1 -0.00194 0.00011 -0.00083 0.00319 0.00236 0.00043 D2 -3.13843 -0.00016 -0.00353 0.00023 -0.00329 3.14146 D3 3.13619 0.00023 0.00254 0.00268 0.00522 3.14141 D4 -0.00030 -0.00004 -0.00016 -0.00028 -0.00044 -0.00074 D5 0.01022 -0.00011 -0.00297 0.00055 -0.00242 0.00780 D6 -3.13467 0.00001 0.00025 0.00006 0.00030 -3.13437 D7 -3.13467 0.00001 0.00025 0.00006 0.00030 -3.13437 D8 0.00362 0.00012 0.00346 -0.00043 0.00303 0.00664 D9 3.13619 0.00023 0.00254 0.00268 0.00522 3.14141 D10 -0.00030 -0.00004 -0.00016 -0.00028 -0.00044 -0.00074 D11 -0.00194 0.00011 -0.00083 0.00319 0.00236 0.00043 D12 -3.13843 -0.00016 -0.00353 0.00023 -0.00329 3.14146 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.002761 0.001800 NO RMS Displacement 0.001403 0.001200 NO Predicted change in Energy=-3.269094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723364 0.569641 0.044651 2 6 0 -1.499987 -0.514994 0.096830 3 1 0 -1.181036 1.575267 0.069556 4 1 0 -2.593244 -0.443032 0.164202 5 1 0 -1.103812 -1.538414 0.075695 6 6 0 0.723364 0.569641 -0.044651 7 6 0 1.499987 -0.514994 -0.096830 8 1 0 2.593244 -0.443032 -0.164202 9 1 0 1.103812 -1.538414 -0.075695 10 1 0 1.181036 1.575267 -0.069556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335028 0.000000 3 H 1.105155 2.114632 0.000000 4 H 2.129847 1.097692 2.465120 0.000000 5 H 2.142335 1.097629 3.114645 1.850973 0.000000 6 C 1.449483 2.477851 2.156634 3.474049 2.792302 7 C 2.477851 3.006219 3.403640 4.102177 2.803020 8 H 3.474049 4.102177 4.286416 5.196874 3.863371 9 H 2.792302 2.803020 3.864795 3.863371 2.212808 10 H 2.156634 3.403640 2.366166 4.286416 3.864795 6 7 8 9 10 6 C 0.000000 7 C 1.335028 0.000000 8 H 2.129847 1.097692 0.000000 9 H 2.142335 1.097629 1.850973 0.000000 10 H 1.105155 2.114632 2.465120 3.114645 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001376 0.724740 0.574861 2 6 0 -0.001376 1.503109 -0.509774 3 1 0 0.005587 1.183070 1.580487 4 1 0 0.000815 2.598437 -0.437812 5 1 0 -0.005444 1.106391 -1.533194 6 6 0 -0.001376 -0.724740 0.574861 7 6 0 0.001376 -1.503109 -0.509774 8 1 0 -0.000815 -2.598437 -0.437812 9 1 0 0.005444 -1.106391 -1.533194 10 1 0 -0.005587 -1.183070 1.580487 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7832717 5.8951302 4.5925000 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0082013457 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 Initial guess read from the read-write file. 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 (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. Fock symm off for IB=2 I1= 1 I= 12 J= 4 Cut=1.00D-07 Err=1.96D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487972264691E-01 A.U. after 9 cycles Convg = 0.2847D-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 0.000056491 -0.000017578 0.000043875 2 6 -0.000016474 -0.000038379 -0.000055760 3 1 -0.000056296 0.000057270 0.000000696 4 1 -0.000026714 -0.000001395 0.000012147 5 1 0.000011172 0.000000082 0.000023654 6 6 -0.000056491 -0.000017578 -0.000043875 7 6 0.000016474 -0.000038379 0.000055760 8 1 0.000026714 -0.000001395 -0.000012147 9 1 -0.000011172 0.000000082 -0.000023654 10 1 0.000056296 0.000057270 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057270 RMS 0.000034905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000075442 RMS 0.000029425 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.15D-06 DEPred=-3.27D-06 R= 9.63D-01 SS= 1.41D+00 RLast= 1.03D-02 DXNew= 5.0454D-01 3.0904D-02 Trust test= 9.63D-01 RLast= 1.03D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01428 0.02225 0.02339 0.02782 0.02949 Eigenvalues --- 0.02949 0.04114 0.15576 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16061 0.21669 0.22000 Eigenvalues --- 0.32701 0.33125 0.33893 0.33933 0.33942 Eigenvalues --- 0.33951 0.40824 0.58352 0.63035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.87850575D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89410 0.07043 0.03547 Iteration 1 RMS(Cart)= 0.00036284 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 3.12D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52284 0.00005 0.00003 0.00003 0.00006 2.52290 R2 2.08844 0.00008 -0.00002 0.00023 0.00021 2.08865 R3 2.73912 0.00003 0.00014 -0.00010 0.00004 2.73916 R4 2.07434 0.00003 -0.00001 0.00008 0.00007 2.07441 R5 2.07422 0.00000 0.00001 -0.00001 0.00001 2.07422 R6 2.52284 0.00005 0.00003 0.00003 0.00006 2.52290 R7 2.08844 0.00008 -0.00002 0.00023 0.00021 2.08865 R8 2.07434 0.00003 -0.00001 0.00008 0.00007 2.07441 R9 2.07422 0.00000 0.00001 -0.00001 0.00001 2.07422 A1 2.09150 -0.00001 0.00010 -0.00019 -0.00009 2.09141 A2 2.19325 -0.00003 -0.00013 -0.00002 -0.00015 2.19310 A3 1.99844 0.00005 0.00003 0.00021 0.00024 1.99868 A4 2.12765 0.00001 0.00005 0.00001 0.00006 2.12770 A5 2.14933 -0.00001 -0.00007 -0.00002 -0.00009 2.14924 A6 2.00621 0.00000 0.00002 0.00000 0.00003 2.00624 A7 2.19325 -0.00003 -0.00013 -0.00002 -0.00015 2.19310 A8 1.99844 0.00005 0.00003 0.00021 0.00024 1.99868 A9 2.09150 -0.00001 0.00010 -0.00019 -0.00009 2.09141 A10 2.12765 0.00001 0.00005 0.00001 0.00006 2.12770 A11 2.14933 -0.00001 -0.00007 -0.00002 -0.00009 2.14924 A12 2.00621 0.00000 0.00002 0.00000 0.00003 2.00624 D1 0.00043 -0.00001 -0.00035 -0.00002 -0.00037 0.00005 D2 3.14146 0.00002 -0.00008 0.00046 0.00038 -3.14134 D3 3.14141 -0.00001 -0.00024 0.00027 0.00003 3.14144 D4 -0.00074 0.00002 0.00003 0.00075 0.00078 0.00004 D5 0.00780 -0.00001 -0.00011 -0.00018 -0.00029 0.00751 D6 -3.13437 0.00000 0.00000 0.00010 0.00009 -3.13428 D7 -3.13437 0.00000 0.00000 0.00010 0.00009 -3.13428 D8 0.00664 0.00001 0.00010 0.00037 0.00047 0.00712 D9 3.14141 -0.00001 -0.00024 0.00027 0.00003 3.14144 D10 -0.00074 0.00002 0.00003 0.00075 0.00078 0.00004 D11 0.00043 -0.00001 -0.00035 -0.00002 -0.00037 0.00005 D12 3.14146 0.00002 -0.00008 0.00046 0.00038 -3.14134 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000821 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-7.706670D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.335 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1052 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.4495 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0976 -DE/DX = 0.0 ! ! R6 R(6,7) 1.335 -DE/DX = 0.0001 ! ! R7 R(6,10) 1.1052 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0977 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.8339 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.664 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.5021 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.9051 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.1475 -DE/DX = 0.0 ! ! A6 A(4,2,5) 114.9475 -DE/DX = 0.0 ! ! A7 A(1,6,7) 125.664 -DE/DX = 0.0 ! ! A8 A(1,6,10) 114.5021 -DE/DX = 0.0 ! ! A9 A(7,6,10) 119.8339 -DE/DX = 0.0 ! ! A10 A(6,7,8) 121.9051 -DE/DX = 0.0 ! ! A11 A(6,7,9) 123.1475 -DE/DX = 0.0 ! ! A12 A(8,7,9) 114.9475 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0244 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -180.0074 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 179.9896 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -0.0423 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.447 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.5862 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -179.5862 -DE/DX = 0.0 ! ! D8 D(3,1,6,10) 0.3806 -DE/DX = 0.0 ! ! D9 D(1,6,7,8) 179.9896 -DE/DX = 0.0 ! ! D10 D(1,6,7,9) -0.0423 -DE/DX = 0.0 ! ! D11 D(10,6,7,8) 0.0244 -DE/DX = 0.0 ! ! D12 D(10,6,7,9) -180.0074 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723364 0.569641 0.044651 2 6 0 -1.499987 -0.514994 0.096830 3 1 0 -1.181036 1.575267 0.069556 4 1 0 -2.593244 -0.443032 0.164202 5 1 0 -1.103812 -1.538414 0.075695 6 6 0 0.723364 0.569641 -0.044651 7 6 0 1.499987 -0.514994 -0.096830 8 1 0 2.593244 -0.443032 -0.164202 9 1 0 1.103812 -1.538414 -0.075695 10 1 0 1.181036 1.575267 -0.069556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335028 0.000000 3 H 1.105155 2.114632 0.000000 4 H 2.129847 1.097692 2.465120 0.000000 5 H 2.142335 1.097629 3.114645 1.850973 0.000000 6 C 1.449483 2.477851 2.156634 3.474049 2.792302 7 C 2.477851 3.006219 3.403640 4.102177 2.803020 8 H 3.474049 4.102177 4.286416 5.196874 3.863371 9 H 2.792302 2.803020 3.864795 3.863371 2.212808 10 H 2.156634 3.403640 2.366166 4.286416 3.864795 6 7 8 9 10 6 C 0.000000 7 C 1.335028 0.000000 8 H 2.129847 1.097692 0.000000 9 H 2.142335 1.097629 1.850973 0.000000 10 H 1.105155 2.114632 2.465120 3.114645 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001376 0.724740 0.574861 2 6 0 -0.001376 1.503109 -0.509774 3 1 0 0.005587 1.183070 1.580487 4 1 0 0.000815 2.598437 -0.437812 5 1 0 -0.005444 1.106391 -1.533194 6 6 0 -0.001376 -0.724740 0.574861 7 6 0 0.001376 -1.503109 -0.509774 8 1 0 -0.000815 -2.598437 -0.437812 9 1 0 0.005444 -1.106391 -1.533194 10 1 0 -0.005587 -1.183070 1.580487 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7832717 5.8951302 4.5925000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32736 -1.12534 -0.88836 -0.70106 -0.61967 Alpha occ. eigenvalues -- -0.55140 -0.51394 -0.44835 -0.44171 -0.43754 Alpha occ. eigenvalues -- -0.34383 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14488 0.14522 0.15735 Alpha virt. eigenvalues -- 0.16932 0.18712 0.18932 0.20813 0.21074 Alpha virt. eigenvalues -- 0.21981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136329 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207962 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.880352 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887343 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.888013 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136329 7 C 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 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.207962 0.000000 0.000000 0.000000 8 H 0.000000 0.887343 0.000000 0.000000 9 H 0.000000 0.000000 0.888013 0.000000 10 H 0.000000 0.000000 0.000000 0.880352 Mulliken atomic charges: 1 1 C -0.136329 2 C -0.207962 3 H 0.119648 4 H 0.112657 5 H 0.111987 6 C -0.136329 7 C -0.207962 8 H 0.112657 9 H 0.111987 10 H 0.119648 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016682 2 C 0.016682 6 C -0.016682 7 C 0.016682 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0416 Tot= 0.0416 N-N= 7.000820134574D+01 E-N=-1.117225004880D+02 KE=-1.339920325814D+01 1|1|UNPC-WINLOVELACE|FOpt|RAM1|ZDO|C4H6|KEIR|02-Dec-2013|0||# opt am1 geom=connectivity||Butadiene optimisation||0,1|C,-0.7233644451,0.56964 09222,0.0446514046|C,-1.4999873147,-0.5149943487,0.0968295349|H,-1.181 036401,1.5752674028,0.0695560503|H,-2.5932437061,-0.4430315365,0.16420 19265|H,-1.1038118694,-1.5384136596,0.0756950223|C,0.7233644642,0.5696 409001,-0.0446513986|C,1.4999873002,-0.5149943946,-0.0968295364|H,2.59 32436939,-0.4430316158,-0.1642019276|H,1.1038118232,-1.5384136933,-0.0 756950308|H,1.1810364513,1.5752673666,-0.0695560375||Version=IA32W-G09 RevB.01|State=1-A|HF=0.0487972|RMSD=2.847e-009|RMSF=3.491e-005|Dipole= 0.,-0.0163561,0.|PG=C02 [X(C4H6)]||@ LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 12:25:23 2013.