Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13184. 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 08-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Ethene\ethene_ SemiAM1_Opt+Freq SA4213TS.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq 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; -------------------------------- ethene_SemiAM1_Opt+Freq SA4213TS -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.14758 0.54707 0. H -3.61442 -0.38063 0. H -5.21758 0.54707 0. C -3.47231 1.72205 0. H -4.00547 2.64976 0. H -2.40231 1.72205 0. 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) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.147583 0.547074 0.000000 2 1 0 -3.614419 -0.380631 0.000000 3 1 0 -5.217583 0.547074 0.000000 4 6 0 -3.472308 1.722051 0.000000 5 1 0 -4.005472 2.649756 0.000000 6 1 0 -2.402308 1.722051 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 H 2.103938 2.427032 3.050630 1.070000 1.852234 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.677600 0.000000 2 1 0 -0.924521 -1.216266 0.000000 3 1 0 0.927705 -1.210764 0.000000 4 6 0 0.000000 0.677600 0.000000 5 1 0 0.924521 1.216266 0.000000 6 1 0 -0.927705 1.210764 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.1648690 29.8053185 24.7569803 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.2134288294 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= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) 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=884413. 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=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=2.15D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.300274430098E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21892 -0.81197 -0.59058 -0.51860 -0.44747 Alpha occ. eigenvalues -- -0.38217 Alpha virt. eigenvalues -- 0.04704 0.15890 0.16671 0.18830 0.20631 Alpha virt. eigenvalues -- 0.20973 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.220410 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.889433 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.890157 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.220410 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.889433 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890157 Mulliken charges: 1 1 C -0.220410 2 H 0.110567 3 H 0.109843 4 C -0.220410 5 H 0.110567 6 H 0.109843 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= 2.721342882943D+01 E-N=-3.932219812703D+01 KE=-7.105196158037D+00 Symmetry AG KE=-3.880089563323D+00 Symmetry BG KE= 1.484613990009D-17 Symmetry AU KE=-6.529574330768D-01 Symmetry BU KE=-2.572149161637D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027697426 0.049306140 0.000000000 2 1 0.004975392 -0.019241881 0.000000000 3 1 -0.019402171 -0.005681743 0.000000000 4 6 -0.027697426 -0.049306140 0.000000000 5 1 -0.004975392 0.019241881 0.000000000 6 1 0.019402171 0.005681743 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.049306140 RMS 0.021087052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027752530 RMS 0.012706246 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=-6.32722296D-03 EMin= 2.68137379D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02483136 RMS(Int)= 0.00055219 Iteration 2 RMS(Cart)= 0.00063926 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.85D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01916 0.00000 0.05061 0.05061 2.07262 R2 2.02201 0.01940 0.00000 0.05124 0.05124 2.07325 R3 2.56096 -0.02775 0.00000 -0.05086 -0.05086 2.51009 R4 2.02201 0.01916 0.00000 0.05061 0.05061 2.07262 R5 2.02201 0.01940 0.00000 0.05124 0.05124 2.07325 A1 2.09241 -0.00738 0.00000 -0.04440 -0.04440 2.04802 A2 2.09836 0.00328 0.00000 0.01972 0.01972 2.11808 A3 2.09241 0.00410 0.00000 0.02468 0.02468 2.11709 A4 2.09836 0.00328 0.00000 0.01972 0.01972 2.11808 A5 2.09241 0.00410 0.00000 0.02468 0.02468 2.11709 A6 2.09241 -0.00738 0.00000 -0.04440 -0.04440 2.04802 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 0.027753 0.000450 NO RMS Force 0.012706 0.000300 NO Maximum Displacement 0.042371 0.001800 NO RMS Displacement 0.024905 0.001200 NO Predicted change in Energy=-3.223401D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.141695 0.559213 0.000000 2 1 0 -3.615411 -0.403053 0.000000 3 1 0 -5.238515 0.533702 0.000000 4 6 0 -3.478196 1.709912 0.000000 5 1 0 -4.004480 2.672178 0.000000 6 1 0 -2.381376 1.735423 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096781 0.000000 3 H 1.097117 1.874027 0.000000 4 C 1.328284 2.117415 2.117118 0.000000 5 H 2.117415 3.099744 2.468991 1.096781 0.000000 6 H 2.117118 2.468991 3.099576 1.097117 1.874027 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.664142 0.000000 2 1 0 -0.936588 -1.234871 0.000000 3 1 0 0.937438 -1.234121 0.000000 4 6 0 0.000000 0.664142 0.000000 5 1 0 0.936588 1.234871 0.000000 6 1 0 -0.937438 1.234121 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.7843405 30.2085816 24.9334617 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1491991086 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= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Ethene\ethene_SemiAM1_Opt+Freq SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000495 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (BU) (AG) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. 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=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=1.82D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.265497695759E-01 A.U. after 9 cycles NFock= 8 Conv=0.27D-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 0.002263638 0.004452676 0.000000000 2 1 -0.002859591 -0.002190705 0.000000000 3 1 -0.000284836 -0.003618342 0.000000000 4 6 -0.002263638 -0.004452676 0.000000000 5 1 0.002859591 0.002190705 0.000000000 6 1 0.000284836 0.003618342 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004452676 RMS 0.002382817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004954876 RMS 0.002267877 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= -3.48D-03 DEPred=-3.22D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 5.0454D-01 4.1242D-01 Trust test= 1.08D+00 RLast= 1.37D-01 DXMaxT set to 4.12D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37636 R2 0.00473 0.37772 R3 -0.01339 -0.01453 0.57058 R4 0.00406 0.00473 -0.01339 0.37636 R5 0.00473 0.00542 -0.01453 0.00473 0.37772 A1 0.01357 0.01365 -0.01877 0.01357 0.01365 A2 -0.00676 -0.00682 0.00950 -0.00676 -0.00682 A3 -0.00681 -0.00684 0.00928 -0.00681 -0.00684 A4 -0.00676 -0.00682 0.00950 -0.00676 -0.00682 A5 -0.00681 -0.00684 0.00928 -0.00681 -0.00684 A6 0.01357 0.01365 -0.01877 0.01357 0.01365 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 0.15292 A2 0.00324 0.15853 A3 0.00384 -0.00177 0.15793 A4 0.00324 -0.00147 -0.00177 0.15853 A5 0.00384 -0.00177 -0.00207 -0.00177 0.15793 A6 -0.00708 0.00324 0.00384 0.00324 0.00384 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 0.15292 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 0.12853 0.16000 Eigenvalues --- 0.16000 0.16002 0.37225 0.37230 0.37230 Eigenvalues --- 0.39368 0.57842 RFO step: Lambda=-4.96297638D-04 EMin= 2.68137379D-02 Quartic linear search produced a step of 0.12194. Iteration 1 RMS(Cart)= 0.02041762 RMS(Int)= 0.00019824 Iteration 2 RMS(Cart)= 0.00020050 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.59D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07262 0.00055 0.00617 -0.00067 0.00550 2.07811 R2 2.07325 0.00037 0.00625 -0.00125 0.00500 2.07825 R3 2.51009 0.00161 -0.00620 0.00570 -0.00050 2.50959 R4 2.07262 0.00055 0.00617 -0.00067 0.00550 2.07811 R5 2.07325 0.00037 0.00625 -0.00125 0.00500 2.07825 A1 2.04802 -0.00495 -0.00541 -0.03262 -0.03803 2.00999 A2 2.11808 0.00242 0.00240 0.01605 0.01845 2.13653 A3 2.11709 0.00253 0.00301 0.01657 0.01958 2.13667 A4 2.11808 0.00242 0.00240 0.01605 0.01845 2.13653 A5 2.11709 0.00253 0.00301 0.01657 0.01958 2.13667 A6 2.04802 -0.00495 -0.00541 -0.03262 -0.03803 2.00999 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 0.004955 0.000450 NO RMS Force 0.002268 0.000300 NO Maximum Displacement 0.039569 0.001800 NO RMS Displacement 0.020443 0.001200 NO Predicted change in Energy=-2.851806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.141841 0.559450 0.000000 2 1 0 -3.632411 -0.415127 0.000000 3 1 0 -5.240613 0.512763 0.000000 4 6 0 -3.478050 1.709675 0.000000 5 1 0 -3.987479 2.684252 0.000000 6 1 0 -2.379277 1.756362 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099691 0.000000 3 H 1.099764 1.856689 0.000000 4 C 1.328020 2.130402 2.130547 0.000000 5 H 2.130402 3.119652 2.507132 1.099691 0.000000 6 H 2.130547 2.507132 3.119901 1.099764 1.856689 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.664010 0.000000 2 1 0 -0.928356 -1.253480 0.000000 3 1 0 0.928333 -1.253652 0.000000 4 6 0 0.000000 0.664010 0.000000 5 1 0 0.928356 1.253480 0.000000 6 1 0 -0.928333 1.253652 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 145.4633501 29.8745317 24.7844301 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1178269605 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= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Ethene\ethene_SemiAM1_Opt+Freq SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000130 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. 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=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=6.14D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.262174477490E-01 A.U. after 8 cycles NFock= 7 Conv=0.42D-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 0.001167328 0.002060926 0.000000000 2 1 -0.001200302 0.000717875 0.000000000 3 1 0.001274897 -0.000665833 0.000000000 4 6 -0.001167328 -0.002060926 0.000000000 5 1 0.001200302 -0.000717875 0.000000000 6 1 -0.001274897 0.000665833 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002060926 RMS 0.001034668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002450842 RMS 0.000999387 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= -3.32D-04 DEPred=-2.85D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 6.9361D-01 2.0014D-01 Trust test= 1.17D+00 RLast= 6.67D-02 DXMaxT set to 4.12D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38883 R2 0.01712 0.39001 R3 0.00029 -0.00133 0.57959 R4 0.01653 0.01712 0.00029 0.38883 R5 0.01712 0.01770 -0.00133 0.01712 0.39001 A1 0.00577 0.00539 -0.03826 0.00577 0.00539 A2 -0.00315 -0.00297 0.01882 -0.00315 -0.00297 A3 -0.00262 -0.00241 0.01944 -0.00262 -0.00241 A4 -0.00315 -0.00297 0.01882 -0.00315 -0.00297 A5 -0.00262 -0.00241 0.01944 -0.00262 -0.00241 A6 0.00577 0.00539 -0.03826 0.00577 0.00539 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 0.14249 A2 0.00849 0.15589 A3 0.00902 -0.00438 0.15536 A4 0.00849 -0.00411 -0.00438 0.15589 A5 0.00902 -0.00438 -0.00464 -0.00438 0.15536 A6 -0.01751 0.00849 0.00902 0.00849 0.00902 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 0.14249 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 0.09728 0.16000 Eigenvalues --- 0.16000 0.16002 0.37228 0.37230 0.37230 Eigenvalues --- 0.44175 0.58882 RFO step: Lambda=-4.40619492D-05 EMin= 2.68137379D-02 Quartic linear search produced a step of 0.18642. Iteration 1 RMS(Cart)= 0.00517500 RMS(Int)= 0.00001755 Iteration 2 RMS(Cart)= 0.00001812 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.03D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07811 -0.00119 0.00102 -0.00328 -0.00225 2.07586 R2 2.07825 -0.00125 0.00093 -0.00338 -0.00244 2.07581 R3 2.50959 -0.00245 -0.00009 -0.00635 -0.00645 2.50315 R4 2.07811 -0.00119 0.00102 -0.00328 -0.00225 2.07586 R5 2.07825 -0.00125 0.00093 -0.00338 -0.00244 2.07581 A1 2.00999 -0.00100 -0.00709 -0.00406 -0.01115 1.99884 A2 2.13653 0.00051 0.00344 0.00213 0.00557 2.14210 A3 2.13667 0.00049 0.00365 0.00193 0.00558 2.14225 A4 2.13653 0.00051 0.00344 0.00213 0.00557 2.14210 A5 2.13667 0.00049 0.00365 0.00193 0.00558 2.14225 A6 2.00999 -0.00100 -0.00709 -0.00406 -0.01115 1.99884 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 0.002451 0.000450 NO RMS Force 0.000999 0.000300 NO Maximum Displacement 0.009739 0.001800 NO RMS Displacement 0.005177 0.001200 NO Predicted change in Energy=-3.044884D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.140997 0.560932 0.000000 2 1 0 -3.637565 -0.415415 0.000000 3 1 0 -5.238201 0.508189 0.000000 4 6 0 -3.478893 1.708193 0.000000 5 1 0 -3.982326 2.684540 0.000000 6 1 0 -2.381690 1.760936 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098498 0.000000 3 H 1.098470 1.847994 0.000000 4 C 1.324609 2.129528 2.129594 0.000000 5 H 2.129528 3.119068 2.512713 1.098498 0.000000 6 H 2.129594 2.512713 3.119138 1.098470 1.847994 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.662305 0.000000 2 1 0 -0.924055 -1.256292 0.000000 3 1 0 0.923938 -1.256421 0.000000 4 6 0 0.000000 0.662305 0.000000 5 1 0 0.924055 1.256292 0.000000 6 1 0 -0.923938 1.256421 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8355217 29.9206114 24.8557632 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1348727501 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= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Ethene\ethene_SemiAM1_Opt+Freq SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000005 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. 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=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=3.30D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.261927123344E-01 A.U. after 7 cycles NFock= 6 Conv=0.89D-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 -0.000978645 -0.001755112 0.000000000 2 1 -0.000045104 0.000060435 0.000000000 3 1 0.000062443 -0.000000509 0.000000000 4 6 0.000978645 0.001755112 0.000000000 5 1 0.000045104 -0.000060435 0.000000000 6 1 -0.000062443 0.000000509 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001755112 RMS 0.000670634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001948729 RMS 0.000504453 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= -2.47D-05 DEPred=-3.04D-05 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 6.9361D-01 6.2704D-02 Trust test= 8.12D-01 RLast= 2.09D-02 DXMaxT set to 4.12D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37745 R2 0.00558 0.37833 R3 0.01381 0.01380 0.74947 R4 0.00515 0.00558 0.01381 0.37745 R5 0.00558 0.00603 0.01380 0.00558 0.37833 A1 0.00417 0.00387 -0.01676 0.00417 0.00387 A2 -0.00209 -0.00195 0.00847 -0.00209 -0.00195 A3 -0.00208 -0.00193 0.00829 -0.00208 -0.00193 A4 -0.00209 -0.00195 0.00847 -0.00209 -0.00195 A5 -0.00208 -0.00193 0.00829 -0.00208 -0.00193 A6 0.00417 0.00387 -0.01676 0.00417 0.00387 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 0.13847 A2 0.01063 0.15476 A3 0.01090 -0.00538 0.15448 A4 0.01063 -0.00524 -0.00538 0.15476 A5 0.01090 -0.00538 -0.00552 -0.00538 0.15448 A6 -0.02153 0.01063 0.01090 0.01063 0.01090 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 0.13847 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 0.09336 0.16000 Eigenvalues --- 0.16000 0.16000 0.37229 0.37230 0.37230 Eigenvalues --- 0.39340 0.75279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.44727392D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84051 0.15949 Iteration 1 RMS(Cart)= 0.00064521 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.11D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07586 -0.00007 0.00036 -0.00065 -0.00030 2.07557 R2 2.07581 -0.00006 0.00039 -0.00065 -0.00026 2.07555 R3 2.50315 0.00195 0.00103 0.00162 0.00265 2.50580 R4 2.07586 -0.00007 0.00036 -0.00065 -0.00030 2.07557 R5 2.07581 -0.00006 0.00039 -0.00065 -0.00026 2.07555 A1 1.99884 -0.00001 0.00178 -0.00138 0.00040 1.99923 A2 2.14210 0.00001 -0.00089 0.00075 -0.00014 2.14196 A3 2.14225 0.00000 -0.00089 0.00063 -0.00026 2.14200 A4 2.14210 0.00001 -0.00089 0.00075 -0.00014 2.14196 A5 2.14225 0.00000 -0.00089 0.00063 -0.00026 2.14200 A6 1.99884 -0.00001 0.00178 -0.00138 0.00040 1.99923 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 0.001949 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.001169 0.001800 YES RMS Displacement 0.000645 0.001200 YES Predicted change in Energy=-2.612087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.141327 0.560313 0.000000 2 1 0 -3.637792 -0.415806 0.000000 3 1 0 -5.238403 0.507818 0.000000 4 6 0 -3.478564 1.708812 0.000000 5 1 0 -3.982099 2.684931 0.000000 6 1 0 -2.381487 1.761307 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098342 0.000000 3 H 1.098332 1.847982 0.000000 4 C 1.326010 2.130575 2.130592 0.000000 5 H 2.130575 3.119794 2.513587 1.098342 0.000000 6 H 2.130592 2.513587 3.119809 1.098332 1.847982 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.663005 0.000000 2 1 0 -0.924008 -1.256777 0.000000 3 1 0 0.923974 -1.256811 0.000000 4 6 0 0.000000 0.663005 0.000000 5 1 0 0.924008 1.256777 0.000000 6 1 0 -0.923974 1.256811 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8373701 29.8733708 24.8232065 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1299059083 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= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Ethene\ethene_SemiAM1_Opt+Freq SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. 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=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=6.73D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.261902736655E-01 A.U. after 7 cycles NFock= 6 Conv=0.15D-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 0.000045284 0.000060332 0.000000000 2 1 0.000006746 0.000046877 0.000000000 3 1 0.000032408 0.000031398 0.000000000 4 6 -0.000045284 -0.000060332 0.000000000 5 1 -0.000006746 -0.000046877 0.000000000 6 1 -0.000032408 -0.000031398 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060332 RMS 0.000033283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162256 RMS 0.000049217 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= -2.44D-06 DEPred=-2.61D-06 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 2.79D-03 DXNew= 6.9361D-01 8.3808D-03 Trust test= 9.34D-01 RLast= 2.79D-03 DXMaxT set to 4.12D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37560 R2 0.00400 0.37701 R3 0.02876 0.02706 0.82469 R4 0.00330 0.00400 0.02876 0.37560 R5 0.00400 0.00471 0.02706 0.00400 0.37701 A1 0.00167 0.00143 -0.03432 0.00167 0.00143 A2 -0.00066 -0.00056 0.01639 -0.00066 -0.00056 A3 -0.00101 -0.00087 0.01793 -0.00101 -0.00087 A4 -0.00066 -0.00056 0.01639 -0.00066 -0.00056 A5 -0.00101 -0.00087 0.01793 -0.00101 -0.00087 A6 0.00167 0.00143 -0.03432 0.00167 0.00143 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 0.14190 A2 0.00896 0.15555 A3 0.00914 -0.00452 0.15537 A4 0.00896 -0.00445 -0.00452 0.15555 A5 0.00914 -0.00452 -0.00463 -0.00452 0.15537 A6 -0.01810 0.00896 0.00914 0.00896 0.00914 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 0.14190 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 0.10046 0.15996 Eigenvalues --- 0.16000 0.16000 0.37206 0.37230 0.37230 Eigenvalues --- 0.38211 0.83639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.78050710D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91017 0.07610 0.01373 Iteration 1 RMS(Cart)= 0.00021998 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.12D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07557 -0.00004 0.00006 -0.00015 -0.00009 2.07547 R2 2.07555 -0.00003 0.00006 -0.00014 -0.00008 2.07547 R3 2.50580 -0.00016 -0.00015 0.00001 -0.00014 2.50565 R4 2.07557 -0.00004 0.00006 -0.00015 -0.00009 2.07547 R5 2.07555 -0.00003 0.00006 -0.00014 -0.00008 2.07547 A1 1.99923 0.00004 0.00012 0.00021 0.00033 1.99956 A2 2.14196 -0.00002 -0.00006 -0.00009 -0.00015 2.14180 A3 2.14200 -0.00002 -0.00005 -0.00013 -0.00018 2.14182 A4 2.14196 -0.00002 -0.00006 -0.00009 -0.00015 2.14180 A5 2.14200 -0.00002 -0.00005 -0.00013 -0.00018 2.14182 A6 1.99923 0.00004 0.00012 0.00021 0.00033 1.99956 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 0.000162 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000414 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-3.787281D-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) 114.5476 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.725 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.7274 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.725 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.7274 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5476 -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 -4.141327 0.560313 0.000000 2 1 0 -3.637792 -0.415806 0.000000 3 1 0 -5.238403 0.507818 0.000000 4 6 0 -3.478564 1.708812 0.000000 5 1 0 -3.982099 2.684931 0.000000 6 1 0 -2.381487 1.761307 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098342 0.000000 3 H 1.098332 1.847982 0.000000 4 C 1.326010 2.130575 2.130592 0.000000 5 H 2.130575 3.119794 2.513587 1.098342 0.000000 6 H 2.130592 2.513587 3.119809 1.098332 1.847982 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.663005 0.000000 2 1 0 -0.924008 -1.256777 0.000000 3 1 0 0.923974 -1.256811 0.000000 4 6 0 0.000000 0.663005 0.000000 5 1 0 0.924008 1.256777 0.000000 6 1 0 -0.923974 1.256811 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8373701 29.8733708 24.8232065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21841 -0.80442 -0.58039 -0.52564 -0.43495 Alpha occ. eigenvalues -- -0.38775 Alpha virt. eigenvalues -- 0.05284 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 4.217963 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891021 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891016 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217963 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891021 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891016 Mulliken charges: 1 1 C -0.217963 2 H 0.108979 3 H 0.108984 4 C -0.217963 5 H 0.108979 6 H 0.108984 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= 2.712990590832D+01 E-N=-3.921967925516D+01 KE=-7.084643440174D+00 Symmetry AG KE=-3.878553654499D+00 Symmetry BG KE= 0.000000000000D+00 Symmetry AU KE=-6.601478943161D-01 Symmetry BU KE=-2.545941891358D+00 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RAM1|ZDO|C2H4|SA4213|08-Dec-2015|0 ||# opt freq am1 geom=connectivity integral=grid=ultrafine||ethene_Sem iAM1_Opt+Freq SA4213TS||0,1|C,-4.1413265322,0.5603132747,0.|H,-3.63779 20265,-0.4158056628,0.|H,-5.2384034877,0.5078177887,0.|C,-3.4785642165 ,1.7088115853,0.|H,-3.9820987222,2.6849305228,0.|H,-2.3814872611,1.761 3070713,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=0.0261903|RMSD=1.52 2e-009|RMSF=3.328e-005|Dipole=0.,0.,0.|PG=C02H [SGH(C2H4)]||@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 17:13:55 2015. 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Ethene\ethene_SemiAM1_Opt+Freq SA4213TS.chk" -------------------------------- ethene_SemiAM1_Opt+Freq SA4213TS -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.1413265322,0.5603132747,0. H,0,-3.6377920265,-0.4158056628,0. H,0,-5.2384034877,0.5078177887,0. C,0,-3.4785642165,1.7088115853,0. H,0,-3.9820987222,2.6849305228,0. H,0,-2.3814872611,1.7613070713,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.326 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.5476 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.725 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.7274 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 122.725 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 122.7274 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.5476 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 -4.141327 0.560313 0.000000 2 1 0 -3.637792 -0.415806 0.000000 3 1 0 -5.238403 0.507818 0.000000 4 6 0 -3.478564 1.708812 0.000000 5 1 0 -3.982099 2.684931 0.000000 6 1 0 -2.381487 1.761307 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098342 0.000000 3 H 1.098332 1.847982 0.000000 4 C 1.326010 2.130575 2.130592 0.000000 5 H 2.130575 3.119794 2.513587 1.098342 0.000000 6 H 2.130592 2.513587 3.119809 1.098332 1.847982 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.663005 0.000000 2 1 0 -0.924008 -1.256777 0.000000 3 1 0 0.923974 -1.256811 0.000000 4 6 0 0.000000 0.663005 0.000000 5 1 0 0.924008 1.256777 0.000000 6 1 0 -0.923974 1.256811 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8373701 29.8733708 24.8232065 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1299059083 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= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Ethene\ethene_SemiAM1_Opt+Freq SA4213TS.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) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. 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) = 0.261902736654E-01 A.U. after 2 cycles NFock= 1 Conv=0.96D-10 -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=867471. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. LinEq1: Iter= 0 NonCon= 12 RMS=5.56D-01 Max=2.84D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=5.27D-02 Max=2.37D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 12 RMS=5.01D-03 Max=1.64D-02 NDo= 12 LinEq1: Iter= 3 NonCon= 11 RMS=4.51D-04 Max=1.93D-03 NDo= 12 LinEq1: Iter= 4 NonCon= 11 RMS=2.98D-05 Max=1.20D-04 NDo= 12 LinEq1: Iter= 5 NonCon= 11 RMS=2.18D-06 Max=7.73D-06 NDo= 12 LinEq1: Iter= 6 NonCon= 4 RMS=2.23D-07 Max=8.72D-07 NDo= 12 LinEq1: Iter= 7 NonCon= 1 RMS=1.00D-08 Max=5.33D-08 NDo= 12 LinEq1: Iter= 8 NonCon= 0 RMS=1.56D-13 Max=8.10D-13 NDo= 12 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) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21841 -0.80442 -0.58039 -0.52564 -0.43495 Alpha occ. eigenvalues -- -0.38775 Alpha virt. eigenvalues -- 0.05284 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 4.217963 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891021 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891016 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217963 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891021 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891016 Mulliken charges: 1 1 C -0.217963 2 H 0.108979 3 H 0.108984 4 C -0.217963 5 H 0.108979 6 H 0.108984 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 -0.174818 2 H 0.087405 3 H 0.087413 4 C -0.174818 5 H 0.087405 6 H 0.087413 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= 2.712990590832D+01 E-N=-3.921967925386D+01 KE=-7.084643440445D+00 Symmetry AG KE=-3.878553654619D+00 Symmetry BG KE= 0.000000000000D+00 Symmetry AU KE=-6.601478943161D-01 Symmetry BU KE=-2.545941891510D+00 Exact polarizability: 15.932 0.000 30.480 0.000 0.000 3.581 Approx polarizability: 9.234 0.000 21.937 0.000 0.000 2.540 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 --- -0.0003 -0.0002 -0.0001 14.9994 16.1125 16.3572 Low frequencies --- 834.5403 874.2394 1056.2847 Diagonal vibrational polarizability: 0.0545962 0.1193673 2.2984607 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 BU AU BG Frequencies -- 834.5403 874.2394 1056.2847 Red. masses -- 1.0495 1.0078 1.5381 Frc consts -- 0.4307 0.4538 1.0111 IR Inten -- 0.6111 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 1 0.26 -0.43 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 3 1 0.26 0.43 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 4 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 5 1 0.26 -0.43 0.00 0.00 0.00 0.50 0.00 0.00 0.49 6 1 0.26 0.43 0.00 0.00 0.00 -0.50 0.00 0.00 0.49 4 5 6 AU AG AG Frequencies -- 1067.7260 1167.2508 1387.8575 Red. masses -- 1.1607 1.5767 1.0162 Frc consts -- 0.7797 1.2657 1.1532 IR Inten -- 97.3696 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.16 0.00 0.00 0.00 0.02 0.00 2 1 0.00 0.00 0.50 -0.17 0.46 0.00 -0.25 0.43 0.00 3 1 0.00 0.00 0.50 -0.17 -0.46 0.00 0.25 0.43 0.00 4 6 0.00 0.00 -0.08 -0.16 0.00 0.00 0.00 -0.02 0.00 5 1 0.00 0.00 0.50 0.17 -0.46 0.00 0.25 -0.43 0.00 6 1 0.00 0.00 0.50 0.17 0.46 0.00 -0.25 -0.43 0.00 7 8 9 BU AG AG Frequencies -- 1412.3975 1826.5270 3152.3304 Red. masses -- 1.1089 7.1844 1.0961 Frc consts -- 1.3034 14.1220 6.4174 IR Inten -- 1.8608 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.53 0.00 -0.06 0.00 0.00 2 1 0.29 -0.40 0.00 0.33 0.05 0.00 0.41 0.29 0.00 3 1 -0.29 -0.40 0.00 -0.33 0.05 0.00 0.41 -0.28 0.00 4 6 0.00 0.07 0.00 0.00 -0.53 0.00 0.06 0.00 0.00 5 1 0.29 -0.40 0.00 -0.33 -0.05 0.00 -0.41 -0.29 0.00 6 1 -0.29 -0.40 0.00 0.33 -0.05 0.00 -0.41 0.28 0.00 10 11 12 BU AG BU Frequencies -- 3184.8083 3209.1410 3216.7480 Red. masses -- 1.1100 1.0587 1.0504 Frc consts -- 6.6332 6.4242 6.4040 IR Inten -- 11.6779 0.0000 36.2453 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 2 1 -0.41 -0.29 0.00 -0.43 -0.26 0.00 0.42 0.26 0.00 3 1 -0.41 0.29 0.00 0.43 -0.26 0.00 -0.43 0.26 0.00 4 6 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 5 1 -0.41 -0.29 0.00 0.43 0.26 0.00 0.42 0.26 0.00 6 1 -0.41 0.29 0.00 -0.43 0.26 0.00 -0.43 0.26 0.00 ------------------- - 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 -- 12.29075 60.41304 72.70379 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 7.04707 1.43369 1.19132 Rotational constants (GHZ): 146.83737 29.87337 24.82321 Zero-point vibrational energy 133921.0 (Joules/Mol) 32.00790 (Kcal/Mol) Vibrational temperatures: 1200.72 1257.83 1519.76 1536.22 1679.41 (Kelvin) 1996.81 2032.12 2627.96 4535.49 4582.22 4617.23 4628.18 Zero-point correction= 0.051008 (Hartree/Particle) Thermal correction to Energy= 0.054062 Thermal correction to Enthalpy= 0.055006 Thermal correction to Gibbs Free Energy= 0.029469 Sum of electronic and zero-point Energies= 0.077198 Sum of electronic and thermal Energies= 0.080252 Sum of electronic and thermal Enthalpies= 0.081196 Sum of electronic and thermal Free Energies= 0.055660 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.924 8.184 53.747 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 17.252 Vibrational 32.147 2.222 0.567 Q Log10(Q) Ln(Q) Total Bot 0.278620D-13 -13.554988 -31.211514 Total V=0 0.807117D+10 9.906936 22.811564 Vib (Bot) 0.363197D-23 -23.439858 -53.972267 Vib (V=0) 0.105212D+01 0.022067 0.050810 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.131507D+04 3.118949 7.181647 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045284 0.000060332 0.000000000 2 1 0.000006746 0.000046877 0.000000000 3 1 0.000032408 0.000031398 0.000000000 4 6 -0.000045284 -0.000060332 0.000000000 5 1 -0.000006746 -0.000046877 0.000000000 6 1 -0.000032408 -0.000031398 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060332 RMS 0.000033283 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000162256 RMS 0.000049217 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 0.36242 R2 0.01549 0.36244 R3 0.02625 0.02625 0.82132 R4 0.00018 0.00049 0.02625 0.36242 R5 0.00049 0.00018 0.02625 0.01549 0.36244 A1 0.00657 0.00657 -0.03386 -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 -0.03386 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 0.07810 A3 -0.03413 -0.04396 0.07809 A4 -0.00138 0.00545 -0.00407 0.07810 A5 -0.00138 -0.00407 0.00545 -0.04396 0.07809 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 0.03391 D2 0.00000 0.00555 0.02577 D3 0.00000 0.00555 -0.01466 0.02577 D4 0.00000 -0.02280 0.00555 0.00555 0.03391 ITU= 0 Eigenvalues --- 0.02221 0.04042 0.05671 0.09769 0.10099 Eigenvalues --- 0.10751 0.12411 0.35229 0.35410 0.37349 Eigenvalues --- 0.37781 0.83195 Angle between quadratic step and forces= 50.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022413 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.20D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07557 -0.00004 0.00000 -0.00010 -0.00010 2.07546 R2 2.07555 -0.00003 0.00000 -0.00008 -0.00008 2.07546 R3 2.50580 -0.00016 0.00000 -0.00014 -0.00014 2.50565 R4 2.07557 -0.00004 0.00000 -0.00010 -0.00010 2.07546 R5 2.07555 -0.00003 0.00000 -0.00008 -0.00008 2.07546 A1 1.99923 0.00004 0.00000 0.00034 0.00034 1.99957 A2 2.14196 -0.00002 0.00000 -0.00015 -0.00015 2.14181 A3 2.14200 -0.00002 0.00000 -0.00019 -0.00019 2.14181 A4 2.14196 -0.00002 0.00000 -0.00015 -0.00015 2.14181 A5 2.14200 -0.00002 0.00000 -0.00019 -0.00019 2.14181 A6 1.99923 0.00004 0.00000 0.00034 0.00034 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 0.000162 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000422 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-3.861742D-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) 114.5476 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.725 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.7274 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.725 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.7274 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5476 -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-279|Freq|RAM1|ZDO|C2H4|SA4213|08-Dec-2015|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||ethen e_SemiAM1_Opt+Freq SA4213TS||0,1|C,-4.1413265322,0.5603132747,0.|H,-3. 6377920265,-0.4158056628,0.|H,-5.2384034877,0.5078177887,0.|C,-3.47856 42165,1.7088115853,0.|H,-3.9820987222,2.6849305228,0.|H,-2.3814872611, 1.7613070713,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=0.0261903|RMSD =9.607e-011|RMSF=3.328e-005|ZeroPoint=0.0510078|Thermal=0.054062|Dipol e=0.,0.,0.|DipoleDeriv=-0.106589,-0.0153291,0.,-0.0153325,-0.124295,0. ,0.,0.,-0.2935708,0.0151879,-0.0387016,0.,0.0099888,0.1002454,0.,0.,0. ,0.146783,0.0914017,0.0540303,0.,0.0053433,0.0240498,0.,0.,0.,0.146787 7,-0.106589,-0.0153291,0.,-0.0153325,-0.124295,0.,0.,0.,-0.2935708,0.0 151879,-0.0387016,0.,0.0099888,0.1002454,0.,0.,0.,0.146783,0.0914017,0 .0540303,0.,0.0053433,0.0240498,0.,0.,0.,0.1467877|Polar=19.5661948,6. 2979681,26.8459151,0.,0.,3.5807152|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0., 0.,0.|PG=C02H [SGH(C2H4)]|NImag=0||0.66544234,0.18543422,0.87974407,0. ,0.,0.13258302,-0.09956733,0.11628445,0.,0.11200418,0.11201452,-0.2552 0915,0.,-0.12484530,0.30025523,0.,0.,-0.04375878,0.,0.,0.02323424,-0.3 1516111,-0.01258409,0.,-0.02059423,0.00752581,0.,0.36130899,-0.0083134 9,-0.03962917,0.,0.02448392,-0.00209408,0.,0.01923620,0.05096283,0.,0. ,-0.04375617,0.,0.,0.00865403,0.,0.,0.02323231,-0.23353951,-0.26256361 ,0.,0.00875416,0.00733389,0.,-0.02592853,-0.03390554,0.,0.66544234,-0. 26256361,-0.53701640,0.,-0.01386031,-0.04128671,0.,-0.01271066,-0.0066 0264,0.,0.18543422,0.87974407,0.,0.,-0.05812804,0.,0.,0.00653034,0.,0. ,0.00652958,0.,0.,0.13258302,0.00875416,-0.01386031,0.,-0.00103418,-0. 00168672,0.,0.00043738,-0.00037603,0.,-0.09956733,0.11628445,0.,0.1120 0418,0.00733389,-0.04128671,0.,-0.00168672,-0.00168761,0.,-0.00034221, 0.00002232,0.,0.11201452,-0.25520915,0.,-0.12484530,0.30025523,0.,0.,0 .00653034,0.,0.,0.00995540,0.,0.,-0.00461522,0.,0.,-0.04375878,0.,0.,0 .02323424,-0.02592853,-0.01271066,0.,0.00043738,-0.00034221,0.,-0.0000 6250,-0.00112504,0.,-0.31516111,-0.01258409,0.,-0.02059423,0.00752581, 0.,0.36130899,-0.03390554,-0.00660264,0.,-0.00037603,0.00002232,0.,-0. 00112504,-0.00265927,0.,-0.00831349,-0.03962917,0.,0.02448392,-0.00209 408,0.,0.01923620,0.05096283,0.,0.,0.00652958,0.,0.,-0.00461522,0.,0., 0.00995549,0.,0.,-0.04375617,0.,0.,0.00865403,0.,0.,0.02323231||-0.000 04528,-0.00006033,0.,-0.00000675,-0.00004688,0.,-0.00003241,-0.0000314 0,0.,0.00004528,0.00006033,0.,0.00000675,0.00004688,0.,0.00003241,0.00 003140,0.|||@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 17:13:59 2015.