Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5268. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene am1 (1).chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,14=-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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. -0.6776 0. H 0.92414 -1.21655 0. H -0.92414 -1.21655 0. C 0. 0.6776 0. H -0.92414 1.21655 0. H 0.92414 1.21655 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0698 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0698 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0698 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0698 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.4994 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.2503 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.2503 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.2503 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.2503 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 119.4994 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -0.677600 0.000000 2 1 0 0.924145 -1.216552 0.000000 3 1 0 -0.924145 -1.216552 0.000000 4 6 0 0.000000 0.677600 0.000000 5 1 0 -0.924145 1.216552 0.000000 6 1 0 0.924145 1.216552 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069819 0.000000 3 H 1.069819 1.848289 0.000000 4 C 1.355200 2.107571 2.107571 0.000000 5 H 2.107571 3.055514 2.433104 1.069819 0.000000 6 H 2.107571 2.433104 3.055514 1.069819 1.848289 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 0.677600 2 1 0 0.000000 0.924145 1.216552 3 1 0 0.000000 -0.924145 1.216552 4 6 0 0.000000 0.000000 -0.677600 5 1 0 0.000000 -0.924145 -1.216552 6 1 0 0.000000 0.924145 -1.216552 --------------------------------------------------------------------- Rotational constants (GHZ): 146.7885125 29.7531690 24.7387664 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 27.2113895541 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=6.06D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.299091159973E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-09 -V/T= 1.0042 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=867483. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. LinEq1: Iter= 0 NonCon= 6 RMS=4.00D-02 Max=1.50D-01 NDo= 6 AX will form 9 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 6 RMS=4.02D-03 Max=2.04D-02 NDo= 9 LinEq1: Iter= 2 NonCon= 6 RMS=4.95D-04 Max=1.86D-03 NDo= 9 LinEq1: Iter= 3 NonCon= 6 RMS=2.73D-05 Max=1.05D-04 NDo= 9 LinEq1: Iter= 4 NonCon= 6 RMS=2.29D-06 Max=1.12D-05 NDo= 9 LinEq1: Iter= 5 NonCon= 6 RMS=1.55D-07 Max=4.70D-07 NDo= 9 LinEq1: Iter= 6 NonCon= 2 RMS=1.64D-08 Max=5.52D-08 NDo= 9 LinEq1: Iter= 7 NonCon= 0 RMS=1.13D-09 Max=2.99D-09 NDo= 9 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B1U) (B3G) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21868 -0.81264 -0.58997 -0.51930 -0.44719 Alpha occ. eigenvalues -- -0.38218 Alpha virt. eigenvalues -- 0.04704 0.15859 0.16688 0.18869 0.20642 Alpha virt. eigenvalues -- 0.20956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.219956 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890022 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.890022 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.219956 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890022 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890022 Mulliken charges: 1 1 C -0.219956 2 H 0.109978 3 H 0.109978 4 C -0.219956 5 H 0.109978 6 H 0.109978 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 APT charges: 1 1 C -0.219956 2 H 0.109978 3 H 0.109978 4 C -0.219956 5 H 0.109978 6 H 0.109978 Sum of APT charges = 0.00000 APT 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= 2.721138955411D+01 E-N=-3.931748987887D+01 KE=-7.105544891743D+00 Symmetry AG KE=-3.015115356860D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE=-8.654040444278D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.500403034646D+00 Symmetry B2U KE=-1.071669691144D+00 Symmetry B3U KE=-6.529527646640D-01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 2.622 0.000 8.810 0.000 0.000 21.902 Calling FoFJK, ICntrl= 100147 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 0.056597446 0.000000000 2 1 0.014334535 -0.014083663 0.000000000 3 1 -0.014334535 -0.014083663 0.000000000 4 6 0.000000000 -0.056597446 0.000000000 5 1 -0.014334535 0.014083663 0.000000000 6 1 0.014334535 0.014083663 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.056597446 RMS 0.021110629 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028430121 RMS 0.012803706 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 -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.40961 R2 0.01583 0.40961 R3 0.02644 0.02644 0.73445 R4 0.00025 0.00066 0.02644 0.40961 R5 0.00066 0.00025 0.02644 0.01583 0.40961 A1 0.00588 0.00588 -0.03512 -0.00086 -0.00086 A2 0.01588 -0.02176 0.01756 0.00180 -0.00094 A3 -0.02176 0.01588 0.01756 -0.00094 0.00180 A4 0.00180 -0.00094 0.01756 0.01588 -0.02176 A5 -0.00094 0.00180 0.01756 -0.02176 0.01588 A6 -0.00086 -0.00086 -0.03512 0.00588 0.00588 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 0.06750 A2 -0.03375 0.08163 A3 -0.03375 -0.04789 0.08163 A4 -0.00162 0.00517 -0.00355 0.08163 A5 -0.00162 -0.00355 0.00517 -0.04789 0.08163 A6 0.00324 -0.00162 -0.00162 -0.03375 -0.03375 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 0.06750 D1 0.00000 0.03653 D2 0.00000 0.00546 0.02795 D3 0.00000 0.00546 -0.01703 0.02795 D4 0.00000 -0.02561 0.00546 0.00546 0.03653 ITU= 0 Eigenvalues --- 0.02184 0.04498 0.06213 0.09597 0.09969 Eigenvalues --- 0.11642 0.13200 0.39857 0.39960 0.41859 Eigenvalues --- 0.42496 0.74862 RFO step: Lambda=-7.11772768D-03 EMin= 2.18381789D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03628290 RMS(Int)= 0.00121861 Iteration 2 RMS(Cart)= 0.00135137 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.32D-15 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02166 0.01948 0.00000 0.04981 0.04981 2.07148 R2 2.02166 0.01948 0.00000 0.04981 0.04981 2.07148 R3 2.56096 -0.02843 0.00000 -0.05694 -0.05694 2.50402 R4 2.02166 0.01948 0.00000 0.04981 0.04981 2.07148 R5 2.02166 0.01948 0.00000 0.04981 0.04981 2.07148 A1 2.08566 -0.00666 0.00000 -0.08093 -0.08093 2.00473 A2 2.09876 0.00333 0.00000 0.04046 0.04046 2.13923 A3 2.09876 0.00333 0.00000 0.04046 0.04046 2.13923 A4 2.09876 0.00333 0.00000 0.04046 0.04046 2.13923 A5 2.09876 0.00333 0.00000 0.04046 0.04046 2.13923 A6 2.08566 -0.00666 0.00000 -0.08093 -0.08093 2.00473 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 0.028430 0.000450 NO RMS Force 0.012804 0.000300 NO Maximum Displacement 0.068158 0.001800 NO RMS Displacement 0.036702 0.001200 NO Predicted change in Energy=-3.675657D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.662534 0.000000 2 1 0 0.923800 -1.252620 0.000000 3 1 0 -0.923800 -1.252620 0.000000 4 6 0 0.000000 0.662534 0.000000 5 1 0 -0.923800 1.252620 0.000000 6 1 0 0.923800 1.252620 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096179 0.000000 3 H 1.096179 1.847600 0.000000 4 C 1.325068 2.126316 2.126316 0.000000 5 H 2.126316 3.112853 2.505240 1.096179 0.000000 6 H 2.126316 2.505240 3.112853 1.096179 1.847600 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 0.662534 2 1 0 0.000000 0.923800 1.252620 3 1 0 0.000000 -0.923800 1.252620 4 6 0 0.000000 0.000000 -0.662534 5 1 0 0.000000 -0.923800 -1.252620 6 1 0 0.000000 0.923800 -1.252620 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8980135 29.9747219 24.8948890 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 27.1487039056 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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene am1 (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B1U) (B3G) 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=8.04D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.262084806085E-01 A.U. after 9 cycles NFock= 8 Conv=0.23D-10 -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 0.000020091 0.000000000 2 1 0.001058073 -0.001156230 0.000000000 3 1 -0.001058073 -0.001156230 0.000000000 4 6 0.000000000 -0.000020091 0.000000000 5 1 -0.001058073 0.001156230 0.000000000 6 1 0.001058073 0.001156230 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001156230 RMS 0.000738856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002292369 RMS 0.001012015 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.70D-03 DEPred=-3.68D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 5.0454D-01 5.4346D-01 Trust test= 1.01D+00 RLast= 1.81D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.40387 R2 0.01009 0.40387 R3 0.02326 0.02326 0.75895 R4 -0.00550 -0.00508 0.02326 0.40387 R5 -0.00508 -0.00550 0.02326 0.01009 0.40387 A1 0.00669 0.00669 -0.03236 -0.00005 -0.00005 A2 0.01548 -0.02216 0.01618 0.00140 -0.00135 A3 -0.02216 0.01548 0.01618 -0.00135 0.00140 A4 0.00140 -0.00135 0.01618 0.01548 -0.02216 A5 -0.00135 0.00140 0.01618 -0.02216 0.01548 A6 -0.00005 -0.00005 -0.03236 0.00669 0.00669 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 0.06758 A2 -0.03379 0.08166 A3 -0.03379 -0.04786 0.08166 A4 -0.00167 0.00519 -0.00353 0.08166 A5 -0.00167 -0.00353 0.00519 -0.04786 0.08166 A6 0.00333 -0.00167 -0.00167 -0.03379 -0.03379 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 0.06758 D1 0.00000 0.03653 D2 0.00000 0.00546 0.02795 D3 0.00000 0.00546 -0.01703 0.02795 D4 0.00000 -0.02561 0.00546 0.00546 0.03653 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02184 0.04498 0.06213 0.09597 0.10080 Eigenvalues --- 0.11642 0.13200 0.39854 0.39857 0.39960 Eigenvalues --- 0.42496 0.76936 RFO step: Lambda=-2.20842878D-05 EMin= 2.18381789D-02 Quartic linear search produced a step of 0.04555. Iteration 1 RMS(Cart)= 0.00391429 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.18D-15 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07148 0.00151 0.00227 0.00152 0.00379 2.07526 R2 2.07148 0.00151 0.00227 0.00152 0.00379 2.07526 R3 2.50402 0.00229 -0.00259 0.00447 0.00188 2.50590 R4 2.07148 0.00151 0.00227 0.00152 0.00379 2.07526 R5 2.07148 0.00151 0.00227 0.00152 0.00379 2.07526 A1 2.00473 -0.00056 -0.00369 -0.00155 -0.00523 1.99949 A2 2.13923 0.00028 0.00184 0.00077 0.00262 2.14185 A3 2.13923 0.00028 0.00184 0.00077 0.00262 2.14185 A4 2.13923 0.00028 0.00184 0.00077 0.00262 2.14185 A5 2.13923 0.00028 0.00184 0.00077 0.00262 2.14185 A6 2.00473 -0.00056 -0.00369 -0.00155 -0.00523 1.99949 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 0.002292 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.007550 0.001800 NO RMS Displacement 0.003916 0.001200 NO Predicted change in Energy=-1.791257D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.663031 0.000000 2 1 0 0.923939 -1.256615 0.000000 3 1 0 -0.923939 -1.256615 0.000000 4 6 0 0.000000 0.663031 0.000000 5 1 0 -0.923939 1.256615 0.000000 6 1 0 0.923939 1.256615 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098183 0.000000 3 H 1.098183 1.847878 0.000000 4 C 1.326063 2.130424 2.130424 0.000000 5 H 2.130424 3.119452 2.513231 1.098183 0.000000 6 H 2.130424 2.513231 3.119452 1.098183 1.847878 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 0.663031 2 1 0 0.000000 0.923939 1.256615 3 1 0 0.000000 -0.923939 1.256615 4 6 0 0.000000 0.000000 -0.663031 5 1 0 0.000000 -0.923939 -1.256615 6 1 0 0.000000 0.923939 -1.256615 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8539083 29.8750816 24.8248603 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 27.1306821568 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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene am1 (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) 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=1.27D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.261902873760E-01 A.U. after 7 cycles NFock= 6 Conv=0.22D-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 0.000239282 0.000000000 2 1 0.000065600 -0.000026272 0.000000000 3 1 -0.000065600 -0.000026272 0.000000000 4 6 0.000000000 -0.000239282 0.000000000 5 1 -0.000065600 0.000026272 0.000000000 6 1 0.000065600 0.000026272 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239282 RMS 0.000086437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186738 RMS 0.000060639 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.82D-05 DEPred=-1.79D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 8.4853D-01 3.5881D-02 Trust test= 1.02D+00 RLast= 1.20D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.39870 R2 0.00492 0.39870 R3 0.02830 0.02830 0.78515 R4 -0.01067 -0.01025 0.02830 0.39870 R5 -0.01025 -0.01067 0.02830 0.00492 0.39870 A1 0.00704 0.00704 -0.03664 0.00030 0.00030 A2 0.01530 -0.02234 0.01832 0.00122 -0.00152 A3 -0.02234 0.01530 0.01832 -0.00152 0.00122 A4 0.00122 -0.00152 0.01832 0.01530 -0.02234 A5 -0.00152 0.00122 0.01832 -0.02234 0.01530 A6 0.00030 0.00030 -0.03664 0.00704 0.00704 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 0.06807 A2 -0.03404 0.08178 A3 -0.03404 -0.04774 0.08178 A4 -0.00191 0.00531 -0.00340 0.08178 A5 -0.00191 -0.00340 0.00531 -0.04774 0.08178 A6 0.00382 -0.00191 -0.00191 -0.03404 -0.03404 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 0.06807 D1 0.00000 0.03653 D2 0.00000 0.00546 0.02795 D3 0.00000 0.00546 -0.01703 0.02795 D4 0.00000 -0.02561 0.00546 0.00546 0.03653 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02184 0.04498 0.06213 0.09597 0.10079 Eigenvalues --- 0.11642 0.13200 0.37653 0.39857 0.39960 Eigenvalues --- 0.42496 0.79838 RFO step: Lambda=-1.01878882D-07 EMin= 2.18381789D-02 Quartic linear search produced a step of 0.01156. Iteration 1 RMS(Cart)= 0.00011868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.68D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07526 0.00007 0.00004 0.00016 0.00020 2.07546 R2 2.07526 0.00007 0.00004 0.00016 0.00020 2.07546 R3 2.50590 -0.00019 0.00002 -0.00028 -0.00026 2.50564 R4 2.07526 0.00007 0.00004 0.00016 0.00020 2.07546 R5 2.07526 0.00007 0.00004 0.00016 0.00020 2.07546 A1 1.99949 0.00002 -0.00006 0.00012 0.00006 1.99955 A2 2.14185 -0.00001 0.00003 -0.00006 -0.00003 2.14182 A3 2.14185 -0.00001 0.00003 -0.00006 -0.00003 2.14182 A4 2.14185 -0.00001 0.00003 -0.00006 -0.00003 2.14182 A5 2.14185 -0.00001 0.00003 -0.00006 -0.00003 2.14182 A6 1.99949 0.00002 -0.00006 0.00012 0.00006 1.99955 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 0.000187 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000199 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-5.330141D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0982 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0982 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.3261 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0982 -DE/DX = 0.0001 ! ! R5 R(4,6) 1.0982 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 114.5626 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.7187 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.7187 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.7187 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.7187 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5626 -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 -0.663031 0.000000 2 1 0 0.923939 -1.256615 0.000000 3 1 0 -0.923939 -1.256615 0.000000 4 6 0 0.000000 0.663031 0.000000 5 1 0 -0.923939 1.256615 0.000000 6 1 0 0.923939 1.256615 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098183 0.000000 3 H 1.098183 1.847878 0.000000 4 C 1.326063 2.130424 2.130424 0.000000 5 H 2.130424 3.119452 2.513231 1.098183 0.000000 6 H 2.130424 2.513231 3.119452 1.098183 1.847878 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 0.663031 2 1 0 0.000000 0.923939 1.256615 3 1 0 0.000000 -0.923939 1.256615 4 6 0 0.000000 0.000000 -0.663031 5 1 0 0.000000 -0.923939 -1.256615 6 1 0 0.000000 0.923939 -1.256615 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8539083 29.8750816 24.8248603 ********************************************************************** 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 -- -1.21846 -0.80447 -0.58044 -0.52564 -0.43499 Alpha occ. eigenvalues -- -0.38774 Alpha virt. eigenvalues -- 0.05282 0.14742 0.16160 0.18683 0.20431 Alpha virt. eigenvalues -- 0.21283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217955 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891022 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891022 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217955 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891022 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891022 Mulliken charges: 1 1 C -0.217955 2 H 0.108978 3 H 0.108978 4 C -0.217955 5 H 0.108978 6 H 0.108978 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= 2.713068215676D+01 E-N=-3.922067355371D+01 KE=-7.084839626111D+00 Symmetry AG KE=-3.023650960529D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE=-1.456771020468D-17 Symmetry B3G KE=-8.549785229325D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.489679721949D+00 Symmetry B2U KE=-1.056394952153D+00 Symmetry B3U KE=-6.601354685479D-01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RAM1|ZDO|C2H4|RP2513|20-Jan-2016|0 ||# opt=calcfc freq am1 geom=connectivity integral=grid=ultrafine||Tit le Card Required||0,1|C,0.,-0.6630313039,0.|H,0.9239389509,-1.25661530 62,0.|H,-0.9239389509,-1.2566153062,0.|C,0.,0.6630313039,0.|H,-0.92393 89509,1.2566153062,0.|H,0.9239389509,1.2566153062,0.||Version=EM64W-G0 9RevD.01|State=1-AG|HF=0.0261903|RMSD=2.233e-009|RMSF=8.644e-005|Dipol e=0.,0.,0.|PG=D02H [C2"(C1.C1),SG(H4)]||@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 20 10:28:03 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene am1 (1).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,-0.6630313039,0. H,0,0.9239389509,-1.2566153062,0. H,0,-0.9239389509,-1.2566153062,0. C,0,0.,0.6630313039,0. H,0,-0.9239389509,1.2566153062,0. H,0,0.9239389509,1.2566153062,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0982 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3261 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0982 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.5626 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.7187 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.7187 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 122.7187 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 122.7187 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.5626 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.663031 0.000000 2 1 0 0.923939 -1.256615 0.000000 3 1 0 -0.923939 -1.256615 0.000000 4 6 0 0.000000 0.663031 0.000000 5 1 0 -0.923939 1.256615 0.000000 6 1 0 0.923939 1.256615 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098183 0.000000 3 H 1.098183 1.847878 0.000000 4 C 1.326063 2.130424 2.130424 0.000000 5 H 2.130424 3.119452 2.513231 1.098183 0.000000 6 H 2.130424 2.513231 3.119452 1.098183 1.847878 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 0.663031 2 1 0 0.000000 0.923939 1.256615 3 1 0 0.000000 -0.923939 1.256615 4 6 0 0.000000 0.000000 -0.663031 5 1 0 0.000000 -0.923939 -1.256615 6 1 0 0.000000 0.923939 -1.256615 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8539083 29.8750816 24.8248603 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 27.1306821568 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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\ethene am1 (1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) 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. SCF Done: E(RAM1) = 0.261902873760E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-09 -V/T= 1.0037 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=867567. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. LinEq1: Iter= 0 NonCon= 9 RMS=5.56D-01 Max=2.84D+00 NDo= 9 AX will form 9 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=5.27D-02 Max=2.37D-01 NDo= 9 LinEq1: Iter= 2 NonCon= 8 RMS=5.01D-03 Max=1.64D-02 NDo= 9 LinEq1: Iter= 3 NonCon= 8 RMS=4.50D-04 Max=1.93D-03 NDo= 9 LinEq1: Iter= 4 NonCon= 8 RMS=2.98D-05 Max=1.20D-04 NDo= 9 LinEq1: Iter= 5 NonCon= 8 RMS=2.18D-06 Max=7.73D-06 NDo= 9 LinEq1: Iter= 6 NonCon= 3 RMS=2.23D-07 Max=8.72D-07 NDo= 9 LinEq1: Iter= 7 NonCon= 1 RMS=1.00D-08 Max=5.32D-08 NDo= 9 LinEq1: Iter= 8 NonCon= 0 RMS=3.54D-21 Max=1.65D-20 NDo= 9 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 16.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21846 -0.80447 -0.58044 -0.52564 -0.43499 Alpha occ. eigenvalues -- -0.38774 Alpha virt. eigenvalues -- 0.05282 0.14742 0.16160 0.18683 0.20431 Alpha virt. eigenvalues -- 0.21283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217955 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891022 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891022 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217955 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891022 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891022 Mulliken charges: 1 1 C -0.217955 2 H 0.108978 3 H 0.108978 4 C -0.217955 5 H 0.108978 6 H 0.108978 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 APT charges: 1 1 C -0.174852 2 H 0.087426 3 H 0.087426 4 C -0.174852 5 H 0.087426 6 H 0.087426 Sum of APT charges = 0.00000 APT 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= 2.713068215676D+01 E-N=-3.922067355410D+01 KE=-7.084839626044D+00 Symmetry AG KE=-3.023650960413D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE=-8.549785232882D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.489679721931D+00 Symmetry B2U KE=-1.056394951864D+00 Symmetry B3U KE=-6.601354685479D-01 Exact polarizability: 3.581 0.000 15.926 0.000 0.000 30.474 Approx polarizability: 2.540 0.000 9.231 0.000 0.000 21.933 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -31.3847 -6.0780 -0.0003 -0.0002 0.0000 12.5267 Low frequencies --- 833.9369 873.5963 1055.7890 Diagonal vibrational polarizability: 2.3013239 0.0546743 0.1193455 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B2U AU B2G Frequencies -- 833.9369 873.5963 1055.7890 Red. masses -- 1.0495 1.0078 1.5380 Frc consts -- 0.4300 0.4532 1.0101 IR Inten -- 0.6117 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.16 0.00 0.00 2 1 0.00 0.26 -0.43 0.50 0.00 0.00 -0.49 0.00 0.00 3 1 0.00 0.26 0.43 -0.50 0.00 0.00 -0.49 0.00 0.00 4 6 0.00 -0.04 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 5 1 0.00 0.26 -0.43 0.50 0.00 0.00 0.49 0.00 0.00 6 1 0.00 0.26 0.43 -0.50 0.00 0.00 0.49 0.00 0.00 4 5 6 B3U B3G AG Frequencies -- 1067.1615 1166.9911 1387.6466 Red. masses -- 1.1607 1.5765 1.0161 Frc consts -- 0.7788 1.2650 1.1528 IR Inten -- 97.3879 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.02 2 1 0.50 0.00 0.00 0.00 -0.17 0.46 0.00 -0.25 0.43 3 1 0.50 0.00 0.00 0.00 -0.17 -0.46 0.00 0.25 0.43 4 6 -0.08 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 -0.02 5 1 0.50 0.00 0.00 0.00 0.17 -0.46 0.00 0.25 -0.43 6 1 0.50 0.00 0.00 0.00 0.17 0.46 0.00 -0.25 -0.43 7 8 9 B1U AG B3G Frequencies -- 1412.0984 1826.3251 3153.4842 Red. masses -- 1.1090 7.1886 1.0961 Frc consts -- 1.3028 14.1270 6.4223 IR Inten -- 1.8609 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.53 0.00 -0.06 0.00 2 1 0.00 0.29 -0.40 0.00 0.33 0.05 0.00 0.41 0.28 3 1 0.00 -0.29 -0.40 0.00 -0.33 0.05 0.00 0.41 -0.28 4 6 0.00 0.00 0.07 0.00 0.00 -0.53 0.00 0.06 0.00 5 1 0.00 0.29 -0.40 0.00 -0.33 -0.05 0.00 -0.41 -0.28 6 1 0.00 -0.29 -0.40 0.00 0.33 -0.05 0.00 -0.41 0.28 10 11 12 B2U AG B1U Frequencies -- 3185.9539 3210.1912 3217.8020 Red. masses -- 1.1100 1.0587 1.0504 Frc consts -- 6.6381 6.4281 6.4081 IR Inten -- 11.6945 0.0000 36.2560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 2 1 0.00 -0.41 -0.29 0.00 -0.43 -0.26 0.00 0.42 0.26 3 1 0.00 -0.41 0.29 0.00 0.43 -0.26 0.00 -0.42 0.26 4 6 0.00 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 5 1 0.00 -0.41 -0.29 0.00 0.43 0.26 0.00 0.42 0.26 6 1 0.00 -0.41 0.29 0.00 -0.43 0.26 0.00 -0.42 0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.28936 60.40958 72.69895 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Rotational temperatures (Kelvin) 7.04787 1.43378 1.19140 Rotational constants (GHZ): 146.85391 29.87508 24.82486 Zero-point vibrational energy 133927.8 (Joules/Mol) 32.00951 (Kcal/Mol) Vibrational temperatures: 1199.85 1256.91 1519.04 1535.41 1679.04 (Kelvin) 1996.51 2031.69 2627.67 4537.15 4583.87 4618.74 4629.69 Zero-point correction= 0.051010 (Hartree/Particle) Thermal correction to Energy= 0.054065 Thermal correction to Enthalpy= 0.055009 Thermal correction to Gibbs Free Energy= 0.030126 Sum of electronic and zero-point Energies= 0.077201 Sum of electronic and thermal Energies= 0.080255 Sum of electronic and thermal Enthalpies= 0.081200 Sum of electronic and thermal Free Energies= 0.056317 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.926 8.187 52.370 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 15.875 Vibrational 32.149 2.226 0.569 Q Log10(Q) Ln(Q) Total Bot 0.138935D-13 -13.857189 -31.907357 Total V=0 0.403566D+10 9.605915 22.118436 Vib (Bot) 0.362262D-23 -23.440977 -53.974845 Vib (V=0) 0.105227D+01 0.022126 0.050948 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.657458D+03 2.817868 6.488381 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000239282 0.000000000 2 1 0.000065600 -0.000026272 0.000000000 3 1 -0.000065600 -0.000026272 0.000000000 4 6 0.000000000 -0.000239282 0.000000000 5 1 -0.000065600 0.000026272 0.000000000 6 1 0.000065600 0.000026272 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239282 RMS 0.000086438 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000186738 RMS 0.000060639 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36268 R2 0.01549 0.36268 R3 0.02626 0.02626 0.82118 R4 0.00018 0.00050 0.02626 0.36268 R5 0.00050 0.00018 0.02626 0.01549 0.36268 A1 0.00657 0.00657 -0.03387 -0.00071 -0.00071 A2 0.01559 -0.02216 0.01693 0.00187 -0.00116 A3 -0.02216 0.01559 0.01693 -0.00116 0.00187 A4 0.00187 -0.00116 0.01693 0.01559 -0.02216 A5 -0.00116 0.00187 0.01693 -0.02216 0.01559 A6 -0.00071 -0.00071 -0.03387 0.00657 0.00657 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 0.06826 A2 -0.03413 0.07811 A3 -0.03413 -0.04398 0.07811 A4 -0.00138 0.00545 -0.00407 0.07811 A5 -0.00138 -0.00407 0.00545 -0.04398 0.07811 A6 0.00276 -0.00138 -0.00138 -0.03413 -0.03413 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 0.06826 D1 0.00000 0.03392 D2 0.00000 0.00555 0.02577 D3 0.00000 0.00555 -0.01467 0.02577 D4 0.00000 -0.02281 0.00555 0.00555 0.03392 ITU= 0 Eigenvalues --- 0.02221 0.04044 0.05673 0.09769 0.10100 Eigenvalues --- 0.10754 0.12415 0.35253 0.35433 0.37373 Eigenvalues --- 0.37807 0.83183 Angle between quadratic step and forces= 22.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.75D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07526 0.00007 0.00000 0.00020 0.00020 2.07546 R2 2.07526 0.00007 0.00000 0.00020 0.00020 2.07546 R3 2.50590 -0.00019 0.00000 -0.00024 -0.00024 2.50565 R4 2.07526 0.00007 0.00000 0.00020 0.00020 2.07546 R5 2.07526 0.00007 0.00000 0.00020 0.00020 2.07546 A1 1.99949 0.00002 0.00000 0.00007 0.00007 1.99957 A2 2.14185 -0.00001 0.00000 -0.00004 -0.00004 2.14181 A3 2.14185 -0.00001 0.00000 -0.00004 -0.00004 2.14181 A4 2.14185 -0.00001 0.00000 -0.00004 -0.00004 2.14181 A5 2.14185 -0.00001 0.00000 -0.00004 -0.00004 2.14181 A6 1.99949 0.00002 0.00000 0.00007 0.00007 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 0.000187 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000208 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-5.232445D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0982 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0982 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.3261 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0982 -DE/DX = 0.0001 ! ! R5 R(4,6) 1.0982 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 114.5626 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.7187 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.7187 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.7187 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.7187 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5626 -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 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RAM1|ZDO|C2H4|RP2513|20-Jan-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,0.,-0.6630313039,0.|H,0.9239389509,-1.2566153062 ,0.|H,-0.9239389509,-1.2566153062,0.|C,0.,0.6630313039,0.|H,-0.9239389 509,1.2566153062,0.|H,0.9239389509,1.2566153062,0.||Version=EM64W-G09R evD.01|State=1-AG|HF=0.0261903|RMSD=1.747e-010|RMSF=8.644e-005|ZeroPoi nt=0.0510104|Thermal=0.054065|Dipole=0.,0.,0.|DipoleDeriv=-0.0978094,0 .,0.,0.,-0.1331474,0.,0.,0.,-0.2935983,0.0489051,-0.068372,0.,-0.01967 39,0.0665737,0.,0.,0.,0.1467991,0.0489051,0.068372,0.,0.0196739,0.0665 737,0.,0.,0.,0.1467991,-0.0978094,0.,0.,0.,-0.1331474,0.,0.,0.,-0.2935 983,0.0489051,-0.068372,0.,-0.0196739,0.0665737,0.,0.,0.,0.1467991,0.0 489051,0.068372,0.,0.0196739,0.0665737,0.,0.,0.,0.1467991|Polar=15.926 3488,0.,30.4738384,0.,0.,3.5808943|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0., 0.,0.|PG=D02H [C2"(C1.C1),SG(H4)]|NImag=0||0.55883329,0.,0.98664404,0. ,0.,0.13253007,-0.23747385,0.12674459,0.,0.26732122,0.12247801,-0.1175 1869,0.,-0.14408506,0.14516122,0.,0.,-0.04372147,0.,0.,0.02319072,-0.2 3747385,-0.12674459,0.,-0.02983454,-0.00848216,0.,0.26732122,-0.122478 01,-0.11751869,0.,0.00848216,0.00714618,0.,0.14408506,0.14516122,0.,0. ,-0.04372147,0.,0.,0.00865598,0.,0.,0.02319072,-0.08204454,0.,0.,-0.00 092052,0.03063314,0.,-0.00092052,-0.03063314,0.,0.55883329,0.,-0.68837 486,0.,0.00943627,-0.03161590,0.,-0.00943627,-0.03161590,0.,0.,0.98664 404,0.,0.,-0.05815379,0.,0.,0.00653331,0.,0.,0.00653331,0.,0.,0.132530 07,-0.00092052,0.00943627,0.,0.00026285,-0.00056096,0.,0.00064483,-0.0 0001701,0.,-0.23747385,0.12674459,0.,0.26732122,0.03063314,-0.03161590 ,0.,-0.00056096,-0.00298620,0.,0.00001701,-0.00018662,0.,0.12247801,-0 .11751869,0.,-0.14408506,0.14516122,0.,0.,0.00653331,0.,0.,0.00995690, 0.,0.,-0.00461541,0.,0.,-0.04372147,0.,0.,0.02319072,-0.00092052,-0.00 943627,0.,0.00064483,0.00001701,0.,0.00026285,0.00056096,0.,-0.2374738 5,-0.12674459,0.,-0.02983454,-0.00848216,0.,0.26732122,-0.03063314,-0. 03161590,0.,-0.00001701,-0.00018662,0.,0.00056096,-0.00298620,0.,-0.12 247801,-0.11751869,0.,0.00848216,0.00714618,0.,0.14408506,0.14516122,0 .,0.,0.00653331,0.,0.,-0.00461541,0.,0.,0.00995690,0.,0.,-0.04372147,0 .,0.,0.00865598,0.,0.,0.02319072||0.,-0.00023928,0.,-0.00006560,0.0000 2627,0.,0.00006560,0.00002627,0.,0.,0.00023928,0.,0.00006560,-0.000026 27,0.,-0.00006560,-0.00002627,0.|||@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 20 10:28:07 2016.