Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10224. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Diels Alder part\ethylene_am1_2.chk Default route: MaxDisk=10GB --------------------------- # 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=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0.66297 H 0. 0.92404 1.25656 H 0. -0.92404 1.25656 C 0. 0. -0.66297 H 0. -0.92404 -1.25656 H 0. 0.92404 -1.25656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.3259 estimate D2E/DX2 ! ! R4 R(4,5) 1.0983 estimate D2E/DX2 ! ! R5 R(4,6) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.5675 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.7163 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.7163 estimate D2E/DX2 ! ! A4 A(1,4,5) 122.7163 estimate D2E/DX2 ! ! A5 A(1,4,6) 122.7163 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.5675 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.662967 2 1 0 0.000000 0.924044 1.256563 3 1 0 0.000000 -0.924044 1.256563 4 6 0 0.000000 0.000000 -0.662967 5 1 0 0.000000 -0.924044 -1.256563 6 1 0 0.000000 0.924044 -1.256563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098278 0.000000 3 H 1.098278 1.848088 0.000000 4 C 1.325934 2.130364 2.130364 0.000000 5 H 2.130364 3.119492 2.513126 1.098278 0.000000 6 H 2.130364 2.513126 3.119492 1.098278 1.848088 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.662967 2 1 0 0.000000 0.924044 1.256563 3 1 0 0.000000 -0.924044 1.256563 4 6 0 0.000000 0.000000 -0.662967 5 1 0 0.000000 -0.924044 -1.256563 6 1 0 0.000000 0.924044 -1.256563 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8205203 29.8796322 24.8270479 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1307184596 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= 12 RedAO= T EigKep= 7.07D-01 NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 2 0 3 2 1 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B3G) (AG) (B1U) The electronic state of the initial guess is 1-AG. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884429. 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= 4 J= 1 Cut=1.00D-07 Err=5.80D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.261902353371E-01 A.U. after 9 cycles NFock= 8 Conv=0.89D-08 -V/T= 1.0037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21849 -0.80441 -0.58045 -0.52562 -0.43497 Alpha occ. eigenvalues -- -0.38777 Alpha virt. eigenvalues -- 0.05284 0.14740 0.16158 0.18681 0.20430 Alpha virt. eigenvalues -- 0.21285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217966 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891017 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891017 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217966 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891017 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891017 Mulliken charges: 1 1 C -0.217966 2 H 0.108983 3 H 0.108983 4 C -0.217966 5 H 0.108983 6 H 0.108983 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.713071845963D+01 E-N=-3.922085415917D+01 KE=-7.084796160280D+00 Symmetry AG KE=-3.023661778163D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE=-8.549646794505D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.489580401858D+00 Symmetry B2U KE=-1.056420881052D+00 Symmetry B3U KE=-6.601684197568D-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 0.000000000 0.000000000 -0.000006113 2 1 0.000000000 0.000005639 0.000004406 3 1 0.000000000 -0.000005639 0.000004406 4 6 0.000000000 0.000000000 0.000006113 5 1 0.000000000 -0.000005639 -0.000004406 6 1 0.000000000 0.000005639 -0.000004406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006113 RMS 0.000003941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007125 RMS 0.000003767 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33873 R2 0.00000 0.33873 R3 0.00000 0.00000 0.60476 R4 0.00000 0.00000 0.00000 0.33873 R5 0.00000 0.00000 0.00000 0.00000 0.33873 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.03069 D2 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.03069 D4 0.00000 0.00000 0.00000 0.00000 0.03069 ITU= 0 Eigenvalues --- 0.03069 0.03069 0.03069 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.33873 0.33873 0.33873 Eigenvalues --- 0.33873 0.60476 RFO step: Lambda= 0.00000000D+00 EMin= 3.06850692D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.59D-15 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07544 0.00001 0.00000 0.00002 0.00002 2.07546 R2 2.07544 0.00001 0.00000 0.00002 0.00002 2.07546 R3 2.50565 0.00000 0.00000 0.00000 0.00000 2.50566 R4 2.07544 0.00001 0.00000 0.00002 0.00002 2.07546 R5 2.07544 0.00001 0.00000 0.00002 0.00002 2.07546 A1 1.99958 0.00000 0.00000 -0.00001 -0.00001 1.99957 A2 2.14180 0.00000 0.00000 0.00000 0.00000 2.14181 A3 2.14180 0.00000 0.00000 0.00000 0.00000 2.14181 A4 2.14180 0.00000 0.00000 0.00000 0.00000 2.14181 A5 2.14180 0.00000 0.00000 0.00000 0.00000 2.14181 A6 1.99958 0.00000 0.00000 -0.00001 -0.00001 1.99957 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 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-3.135843D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3259 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0983 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.5675 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.7163 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.7163 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.7163 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.7163 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5675 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.662967 2 1 0 0.000000 0.924044 1.256563 3 1 0 0.000000 -0.924044 1.256563 4 6 0 0.000000 0.000000 -0.662967 5 1 0 0.000000 -0.924044 -1.256563 6 1 0 0.000000 0.924044 -1.256563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098278 0.000000 3 H 1.098278 1.848088 0.000000 4 C 1.325934 2.130364 2.130364 0.000000 5 H 2.130364 3.119492 2.513126 1.098278 0.000000 6 H 2.130364 2.513126 3.119492 1.098278 1.848088 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.662967 2 1 0 0.000000 0.924044 1.256563 3 1 0 0.000000 -0.924044 1.256563 4 6 0 0.000000 0.000000 -0.662967 5 1 0 0.000000 -0.924044 -1.256563 6 1 0 0.000000 0.924044 -1.256563 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8205203 29.8796322 24.8270479 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FOpt|RAM1|ZDO|C2H4|AS11511|05-Dec-201 3|0||# opt am1 geom=connectivity||Title Card Required||0,1|C,0.,0.,0.6 62967|H,0.,0.924044,1.256563|H,0.,-0.924044,1.256563|C,0.,0.,-0.662967 |H,0.,-0.924044,-1.256563|H,0.,0.924044,-1.256563||Version=EM64W-G09Re vD.01|State=1-AG|HF=0.0261902|RMSD=8.895e-009|RMSF=3.941e-006|Dipole=0 .,0.,0.|PG=D02H [C2"(C1.C1),SG(H4)]||@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 02:51:48 2013.