Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4600. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Jan-2015 ****************************************** %chk=D:\Physical Computational\Diels Alder\Ethylene\optimisation.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- ethylene optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.6776 0. H 0. 1.2126 0.92665 H 0. 1.2126 -0.92665 C 0. -0.6776 0. H 0. -1.2126 0.92665 H 0. -1.2126 -0.92665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 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 0.677600 0.000000 2 1 0 0.000000 1.212600 0.926647 3 1 0 0.000000 1.212600 -0.926647 4 6 0 0.000000 -0.677600 0.000000 5 1 0 0.000000 -1.212600 0.926647 6 1 0 0.000000 -1.212600 -0.926647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 H 2.105120 3.052261 2.425200 1.070000 1.853294 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 0.926647 1.212600 3 1 0 0.000000 -0.926647 1.212600 4 6 0 0.000000 0.000000 -0.677600 5 1 0 0.000000 0.926647 -1.212600 6 1 0 0.000000 -0.926647 -1.212600 --------------------------------------------------------------------- Rotational constants (GHZ): 145.9967690 29.8211117 24.7630442 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 27.2143396357 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=6.16D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.300694892337E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-09 -V/T= 1.0042 ********************************************************************** 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 -- -1.21901 -0.81180 -0.59077 -0.51840 -0.44756 Alpha occ. eigenvalues -- -0.38217 Alpha virt. eigenvalues -- 0.04703 0.15900 0.16667 0.18820 0.20628 Alpha virt. eigenvalues -- 0.20979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.220533 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.889733 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.889733 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.220533 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.889733 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.889733 Mulliken charges: 1 1 C -0.220533 2 H 0.110267 3 H 0.110267 4 C -0.220533 5 H 0.110267 6 H 0.110267 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= 2.721433963569D+01 E-N=-3.932395308846D+01 KE=-7.105176113227D+00 Symmetry AG KE=-3.014094028205D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 1.484620835112D-17 Symmetry B3G KE=-8.659101443146D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.498926680196D+00 Symmetry B2U KE=-1.073286081622D+00 Symmetry B3U KE=-6.529591788889D-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 -0.056568238 0.000000000 2 1 0.000000000 0.014512410 0.013869639 3 1 0.000000000 0.014512410 -0.013869639 4 6 0.000000000 0.056568238 0.000000000 5 1 0.000000000 -0.014512410 0.013869639 6 1 0.000000000 -0.014512410 -0.013869639 ------------------------------------------------------------------- Cartesian Forces: Max 0.056568238 RMS 0.021097444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027543417 RMS 0.012692793 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 -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.53930 R4 0.00000 0.00000 0.00000 0.37230 R5 0.00000 0.00000 0.00000 0.00000 0.37230 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 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 RFO step: Lambda=-6.35198721D-03 EMin= 2.68137385D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02515489 RMS(Int)= 0.00056992 Iteration 2 RMS(Cart)= 0.00065949 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.23D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01927 0.00000 0.05088 0.05088 2.07289 R2 2.02201 0.01927 0.00000 0.05088 0.05088 2.07289 R3 2.56096 -0.02754 0.00000 -0.05048 -0.05048 2.51048 R4 2.02201 0.01927 0.00000 0.05088 0.05088 2.07289 R5 2.02201 0.01927 0.00000 0.05088 0.05088 2.07289 A1 2.09440 -0.00759 0.00000 -0.04565 -0.04565 2.04875 A2 2.09440 0.00380 0.00000 0.02282 0.02282 2.11722 A3 2.09440 0.00380 0.00000 0.02282 0.02282 2.11722 A4 2.09440 0.00380 0.00000 0.02282 0.02282 2.11722 A5 2.09440 0.00380 0.00000 0.02282 0.02282 2.11722 A6 2.09440 -0.00759 0.00000 -0.04565 -0.04565 2.04875 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.027543 0.000450 NO RMS Force 0.012693 0.000300 NO Maximum Displacement 0.040903 0.001800 NO RMS Displacement 0.025242 0.001200 NO Predicted change in Energy=-3.236835D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.664244 0.000000 2 1 0 0.000000 1.234245 0.937202 3 1 0 0.000000 1.234245 -0.937202 4 6 0 0.000000 -0.664244 0.000000 5 1 0 0.000000 -1.234245 0.937202 6 1 0 0.000000 -1.234245 -0.937202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096927 0.000000 3 H 1.096927 1.874404 0.000000 4 C 1.328488 2.117217 2.117217 0.000000 5 H 2.117217 2.468490 3.099489 1.096927 0.000000 6 H 2.117217 3.099489 2.468490 1.096927 1.874404 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 0.664244 2 1 0 0.000000 0.937202 1.234245 3 1 0 0.000000 -0.937202 1.234245 4 6 0 0.000000 0.000000 -0.664244 5 1 0 0.000000 0.937202 -1.234245 6 1 0 0.000000 -0.937202 -1.234245 --------------------------------------------------------------------- Rotational constants (GHZ): 142.7268109 30.2072133 24.9307748 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 27.1487786629 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: "D:\Physical Computational\Diels Alder\Ethylene\optimisation.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=6.85D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.265600541187E-01 A.U. after 9 cycles NFock= 8 Conv=0.13D-09 -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 -0.005301924 0.000000000 2 1 0.000000000 0.003341247 -0.001494015 3 1 0.000000000 0.003341247 0.001494015 4 6 0.000000000 0.005301924 0.000000000 5 1 0.000000000 -0.003341247 -0.001494015 6 1 0.000000000 -0.003341247 0.001494015 ------------------------------------------------------------------- Cartesian Forces: Max 0.005301924 RMS 0.002469872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005017869 RMS 0.002284564 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= -3.51D-03 DEPred=-3.24D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 5.0454D-01 4.1522D-01 Trust test= 1.08D+00 RLast= 1.38D-01 DXMaxT set to 4.15D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37741 R2 0.00510 0.37741 R3 -0.01366 -0.01366 0.56866 R4 0.00510 0.00510 -0.01366 0.37741 R5 0.00510 0.00510 -0.01366 0.00510 0.37741 A1 0.01362 0.01362 -0.01871 0.01362 0.01362 A2 -0.00681 -0.00681 0.00935 -0.00681 -0.00681 A3 -0.00681 -0.00681 0.00935 -0.00681 -0.00681 A4 -0.00681 -0.00681 0.00935 -0.00681 -0.00681 A5 -0.00681 -0.00681 0.00935 -0.00681 -0.00681 A6 0.01362 0.01362 -0.01871 0.01362 0.01362 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 0.15261 A2 0.00369 0.15815 A3 0.00369 -0.00185 0.15815 A4 0.00369 -0.00185 -0.00185 0.15815 A5 0.00369 -0.00185 -0.00185 -0.00185 0.15815 A6 -0.00739 0.00369 0.00369 0.00369 0.00369 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 0.15261 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.12771 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.39514 0.57637 RFO step: Lambda=-5.05402705D-04 EMin= 2.68137385D-02 Quartic linear search produced a step of 0.12947. Iteration 1 RMS(Cart)= 0.02073985 RMS(Int)= 0.00020672 Iteration 2 RMS(Cart)= 0.00020901 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.43D-15 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07289 0.00046 0.00659 -0.00128 0.00531 2.07820 R2 2.07289 0.00046 0.00659 -0.00128 0.00531 2.07820 R3 2.51048 0.00138 -0.00654 0.00555 -0.00099 2.50949 R4 2.07289 0.00046 0.00659 -0.00128 0.00531 2.07820 R5 2.07289 0.00046 0.00659 -0.00128 0.00531 2.07820 A1 2.04875 -0.00502 -0.00591 -0.03294 -0.03885 2.00990 A2 2.11722 0.00251 0.00296 0.01647 0.01942 2.13664 A3 2.11722 0.00251 0.00296 0.01647 0.01942 2.13664 A4 2.11722 0.00251 0.00296 0.01647 0.01942 2.13664 A5 2.11722 0.00251 0.00296 0.01647 0.01942 2.13664 A6 2.04875 -0.00502 -0.00591 -0.03294 -0.03885 2.00990 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005018 0.000450 NO RMS Force 0.002285 0.000300 NO Maximum Displacement 0.036548 0.001800 NO RMS Displacement 0.020767 0.001200 NO Predicted change in Energy=-2.943215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663982 0.000000 2 1 0 0.000000 1.253586 0.928326 3 1 0 0.000000 1.253586 -0.928326 4 6 0 0.000000 -0.663982 0.000000 5 1 0 0.000000 -1.253586 0.928326 6 1 0 0.000000 -1.253586 -0.928326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099737 0.000000 3 H 1.099737 1.856652 0.000000 4 C 1.327964 2.130459 2.130459 0.000000 5 H 2.130459 2.507171 3.119786 1.099737 0.000000 6 H 2.130459 3.119786 2.507171 1.099737 1.856652 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 0.663982 2 1 0 0.000000 0.928326 1.253586 3 1 0 0.000000 -0.928326 1.253586 4 6 0 0.000000 0.000000 -0.663982 5 1 0 0.000000 0.928326 -1.253586 6 1 0 0.000000 -0.928326 -1.253586 --------------------------------------------------------------------- Rotational constants (GHZ): 145.4691404 29.8757459 24.7854338 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 27.1179683654 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: "D:\Physical Computational\Diels Alder\Ethylene\optimisation.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=5.43D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.262170060195E-01 A.U. after 8 cycles NFock= 7 Conv=0.35D-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 -0.002282853 0.000000000 2 1 0.000000000 -0.000046739 -0.001418439 3 1 0.000000000 -0.000046739 0.001418439 4 6 0.000000000 0.002282853 0.000000000 5 1 0.000000000 0.000046739 -0.001418439 6 1 0.000000000 0.000046739 0.001418439 ------------------------------------------------------------------- Cartesian Forces: Max 0.002282853 RMS 0.001013231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002376332 RMS 0.000987177 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= -3.43D-04 DEPred=-2.94D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.81D-02 DXNew= 6.9831D-01 2.0439D-01 Trust test= 1.17D+00 RLast= 6.81D-02 DXMaxT set to 4.15D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38955 R2 0.01725 0.38955 R3 -0.00163 -0.00163 0.57451 R4 0.01725 0.01725 -0.00163 0.38955 R5 0.01725 0.01725 -0.00163 0.01725 0.38955 A1 0.00569 0.00569 -0.03741 0.00569 0.00569 A2 -0.00284 -0.00284 0.01871 -0.00284 -0.00284 A3 -0.00284 -0.00284 0.01871 -0.00284 -0.00284 A4 -0.00284 -0.00284 0.01871 -0.00284 -0.00284 A5 -0.00284 -0.00284 0.01871 -0.00284 -0.00284 A6 0.00569 0.00569 -0.03741 0.00569 0.00569 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 0.14250 A2 0.00875 0.15563 A3 0.00875 -0.00437 0.15563 A4 0.00875 -0.00437 -0.00437 0.15563 A5 0.00875 -0.00437 -0.00437 -0.00437 0.15563 A6 -0.01750 0.00875 0.00875 0.00875 0.00875 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 0.14250 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.09763 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.44210 0.58358 RFO step: Lambda=-4.22756126D-05 EMin= 2.68137385D-02 Quartic linear search produced a step of 0.18537. Iteration 1 RMS(Cart)= 0.00510968 RMS(Int)= 0.00001705 Iteration 2 RMS(Cart)= 0.00001761 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.98D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07820 -0.00122 0.00098 -0.00335 -0.00237 2.07583 R2 2.07820 -0.00122 0.00098 -0.00335 -0.00237 2.07583 R3 2.50949 -0.00238 -0.00018 -0.00612 -0.00631 2.50318 R4 2.07820 -0.00122 0.00098 -0.00335 -0.00237 2.07583 R5 2.07820 -0.00122 0.00098 -0.00335 -0.00237 2.07583 A1 2.00990 -0.00100 -0.00720 -0.00378 -0.01098 1.99892 A2 2.13664 0.00050 0.00360 0.00189 0.00549 2.14213 A3 2.13664 0.00050 0.00360 0.00189 0.00549 2.14213 A4 2.13664 0.00050 0.00360 0.00189 0.00549 2.14213 A5 2.13664 0.00050 0.00360 0.00189 0.00549 2.14213 A6 2.00990 -0.00100 -0.00720 -0.00378 -0.01098 1.99892 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002376 0.000450 NO RMS Force 0.000987 0.000300 NO Maximum Displacement 0.008136 0.001800 NO RMS Displacement 0.005112 0.001200 NO Predicted change in Energy=-2.974834D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.662313 0.000000 2 1 0 0.000000 1.256326 0.924021 3 1 0 0.000000 1.256326 -0.924021 4 6 0 0.000000 -0.662313 0.000000 5 1 0 0.000000 -1.256326 0.924021 6 1 0 0.000000 -1.256326 -0.924021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098484 0.000000 3 H 1.098484 1.848042 0.000000 4 C 1.324626 2.129552 2.129552 0.000000 5 H 2.129552 2.512653 3.119084 1.098484 0.000000 6 H 2.129552 3.119084 2.512653 1.098484 1.848042 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 0.662313 2 1 0 0.000000 0.924021 1.256326 3 1 0 0.000000 -0.924021 1.256326 4 6 0 0.000000 0.000000 -0.662313 5 1 0 0.000000 0.924021 -1.256326 6 1 0 0.000000 -0.924021 -1.256326 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8278462 29.9206591 24.8555761 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 27.1348360007 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: "D:\Physical Computational\Diels Alder\Ethylene\optimisation.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=8.42D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.261926505982E-01 A.U. after 7 cycles NFock= 6 Conv=0.57D-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 0.001982788 0.000000000 2 1 0.000000000 -0.000026281 -0.000065857 3 1 0.000000000 -0.000026281 0.000065857 4 6 0.000000000 -0.001982788 0.000000000 5 1 0.000000000 0.000026281 -0.000065857 6 1 0.000000000 0.000026281 0.000065857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001982788 RMS 0.000661774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001930227 RMS 0.000499747 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.44D-05 DEPred=-2.97D-05 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 6.9831D-01 6.1767D-02 Trust test= 8.19D-01 RLast= 2.06D-02 DXMaxT set to 4.15D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37805 R2 0.00575 0.37805 R3 0.01359 0.01359 0.74480 R4 0.00575 0.00575 0.01359 0.37805 R5 0.00575 0.00575 0.01359 0.00575 0.37805 A1 0.00397 0.00397 -0.01579 0.00397 0.00397 A2 -0.00198 -0.00198 0.00790 -0.00198 -0.00198 A3 -0.00198 -0.00198 0.00790 -0.00198 -0.00198 A4 -0.00198 -0.00198 0.00790 -0.00198 -0.00198 A5 -0.00198 -0.00198 0.00790 -0.00198 -0.00198 A6 0.00397 0.00397 -0.01579 0.00397 0.00397 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 0.13831 A2 0.01085 0.15458 A3 0.01085 -0.00542 0.15458 A4 0.01085 -0.00542 -0.00542 0.15458 A5 0.01085 -0.00542 -0.00542 -0.00542 0.15458 A6 -0.02169 0.01085 0.01085 0.01085 0.01085 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 0.13831 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 1 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.09304 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.39403 0.74795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.37373744D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84512 0.15488 Iteration 1 RMS(Cart)= 0.00067496 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.14D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07583 -0.00007 0.00037 -0.00064 -0.00028 2.07556 R2 2.07583 -0.00007 0.00037 -0.00064 -0.00028 2.07556 R3 2.50318 0.00193 0.00098 0.00165 0.00263 2.50581 R4 2.07583 -0.00007 0.00037 -0.00064 -0.00028 2.07556 R5 2.07583 -0.00007 0.00037 -0.00064 -0.00028 2.07556 A1 1.99892 -0.00002 0.00170 -0.00141 0.00029 1.99920 A2 2.14213 0.00001 -0.00085 0.00071 -0.00014 2.14199 A3 2.14213 0.00001 -0.00085 0.00071 -0.00014 2.14199 A4 2.14213 0.00001 -0.00085 0.00071 -0.00014 2.14199 A5 2.14213 0.00001 -0.00085 0.00071 -0.00014 2.14199 A6 1.99892 -0.00002 0.00170 -0.00141 0.00029 1.99920 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001930 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.001315 0.001800 YES RMS Displacement 0.000675 0.001200 YES Predicted change in Energy=-2.568450D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663009 0.000000 2 1 0 0.000000 1.256811 0.923984 3 1 0 0.000000 1.256811 -0.923984 4 6 0 0.000000 -0.663009 0.000000 5 1 0 0.000000 -1.256811 0.923984 6 1 0 0.000000 -1.256811 -0.923984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098338 0.000000 3 H 1.098338 1.847967 0.000000 4 C 1.326018 2.130600 2.130600 0.000000 5 H 2.130600 2.513622 3.119820 1.098338 0.000000 6 H 2.130600 3.119820 2.513622 1.098338 1.847967 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 0.663009 2 1 0 0.000000 0.923984 1.256811 3 1 0 0.000000 -0.923984 1.256811 4 6 0 0.000000 0.000000 -0.663009 5 1 0 0.000000 0.923984 -1.256811 6 1 0 0.000000 -0.923984 -1.256811 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8397206 29.8728295 24.8228999 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 27.1298536985 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: "D:\Physical Computational\Diels Alder\Ethylene\optimisation.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=3.18D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.261902798704E-01 A.U. after 6 cycles NFock= 5 Conv=0.97D-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 -0.000085385 0.000000000 2 1 0.000000000 -0.000046268 -0.000014378 3 1 0.000000000 -0.000046268 0.000014378 4 6 0.000000000 0.000085385 0.000000000 5 1 0.000000000 0.000046268 -0.000014378 6 1 0.000000000 0.000046268 0.000014378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085385 RMS 0.000036493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177922 RMS 0.000053378 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.37D-06 DEPred=-2.57D-06 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-03 DXNew= 6.9831D-01 8.1971D-03 Trust test= 9.23D-01 RLast= 2.73D-03 DXMaxT set to 4.15D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37626 R2 0.00396 0.37626 R3 0.02774 0.02774 0.82446 R4 0.00396 0.00396 0.02774 0.37626 R5 0.00396 0.00396 0.02774 0.00396 0.37626 A1 0.00157 0.00157 -0.03439 0.00157 0.00157 A2 -0.00078 -0.00078 0.01719 -0.00078 -0.00078 A3 -0.00078 -0.00078 0.01719 -0.00078 -0.00078 A4 -0.00078 -0.00078 0.01719 -0.00078 -0.00078 A5 -0.00078 -0.00078 0.01719 -0.00078 -0.00078 A6 0.00157 0.00157 -0.03439 0.00157 0.00157 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 0.14198 A2 0.00901 0.15549 A3 0.00901 -0.00451 0.15549 A4 0.00901 -0.00451 -0.00451 0.15549 A5 0.00901 -0.00451 -0.00451 -0.00451 0.15549 A6 -0.01802 0.00901 0.00901 0.00901 0.00901 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 0.14198 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 1 1 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.10068 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.38176 0.83608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.58951596D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90002 0.08506 0.01491 Iteration 1 RMS(Cart)= 0.00023806 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.28D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07556 -0.00004 0.00006 -0.00015 -0.00009 2.07547 R2 2.07556 -0.00004 0.00006 -0.00015 -0.00009 2.07547 R3 2.50581 -0.00018 -0.00017 0.00001 -0.00016 2.50565 R4 2.07556 -0.00004 0.00006 -0.00015 -0.00009 2.07547 R5 2.07556 -0.00004 0.00006 -0.00015 -0.00009 2.07547 A1 1.99920 0.00004 0.00014 0.00022 0.00036 1.99956 A2 2.14199 -0.00002 -0.00007 -0.00011 -0.00018 2.14181 A3 2.14199 -0.00002 -0.00007 -0.00011 -0.00018 2.14181 A4 2.14199 -0.00002 -0.00007 -0.00011 -0.00018 2.14181 A5 2.14199 -0.00002 -0.00007 -0.00011 -0.00018 2.14181 A6 1.99920 0.00004 0.00014 0.00022 0.00036 1.99956 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000440 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-4.401461D-08 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) 1.326 -DE/DX = -0.0002 ! ! 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) 114.546 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.727 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.727 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.727 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.727 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.546 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663009 0.000000 2 1 0 0.000000 1.256811 0.923984 3 1 0 0.000000 1.256811 -0.923984 4 6 0 0.000000 -0.663009 0.000000 5 1 0 0.000000 -1.256811 0.923984 6 1 0 0.000000 -1.256811 -0.923984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098338 0.000000 3 H 1.098338 1.847967 0.000000 4 C 1.326018 2.130600 2.130600 0.000000 5 H 2.130600 2.513622 3.119820 1.098338 0.000000 6 H 2.130600 3.119820 2.513622 1.098338 1.847967 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 0.663009 2 1 0 0.000000 0.923984 1.256811 3 1 0 0.000000 -0.923984 1.256811 4 6 0 0.000000 0.000000 -0.663009 5 1 0 0.000000 0.923984 -1.256811 6 1 0 0.000000 -0.923984 -1.256811 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8397206 29.8728295 24.8228999 ********************************************************************** 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 -- -1.21840 -0.80442 -0.58038 -0.52564 -0.43494 Alpha occ. eigenvalues -- -0.38775 Alpha virt. eigenvalues -- 0.05283 0.14737 0.16157 0.18681 0.20428 Alpha virt. eigenvalues -- 0.21285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217962 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891019 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891019 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217962 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891019 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891019 Mulliken charges: 1 1 C -0.217962 2 H 0.108981 3 H 0.108981 4 C -0.217962 5 H 0.108981 6 H 0.108981 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= 2.712985369848D+01 E-N=-3.921959934269D+01 KE=-7.084635328033D+00 Symmetry AG KE=-3.023600111727D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE=-8.549493616584D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.489618497658D+00 Symmetry B2U KE=-1.056321618335D+00 Symmetry B3U KE=-6.601457386557D-01 1|1| IMPERIAL COLLEGE-CHWS-LAP76|FOpt|RAM1|ZDO|C2H4|PM3412|26-Jan-2015 |0||# opt am1 geom=connectivity integral=grid=ultrafine||ethylene opti misation||0,1|C,0.,0.6630090221,0.|H,0.,1.2568111579,0.9239835855|H,0. ,1.2568111579,-0.9239835855|C,0.,-0.6630090221,0.|H,0.,-1.2568111579,0 .9239835855|H,0.,-1.2568111579,-0.9239835855||Version=EM64W-G09RevD.01 |State=1-AG|HF=0.0261903|RMSD=9.747e-009|RMSF=3.649e-005|Dipole=0.,0., 0.|PG=D02H [C2"(C1.C1),SG(H4)]||@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 26 16:23:17 2015.