Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7092. 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 30-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_opt_lh2313.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; ----------------- maleic_opt_lh2313 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.6743 -1.30049 C 0. -0.6743 -1.30049 C 0. -1.13681 0.12371 C 0. 1.13681 0.12371 H 0. 1.38129 -2.13073 H 0. -1.38129 -2.13073 O 0. -2.22355 0.6704 O 0. 2.22355 0.6704 O 0. 0. 0.95706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3486 estimate D2E/DX2 ! ! R2 R(1,4) 1.4974 estimate D2E/DX2 ! ! R3 R(1,5) 1.0905 estimate D2E/DX2 ! ! R4 R(2,3) 1.4974 estimate D2E/DX2 ! ! R5 R(2,6) 1.0905 estimate D2E/DX2 ! ! R6 R(3,7) 1.2165 estimate D2E/DX2 ! ! R7 R(3,9) 1.4095 estimate D2E/DX2 ! ! R8 R(4,8) 1.2165 estimate D2E/DX2 ! ! R9 R(4,9) 1.4095 estimate D2E/DX2 ! ! A1 A(2,1,4) 107.9913 estimate D2E/DX2 ! ! A2 A(2,1,5) 130.416 estimate D2E/DX2 ! ! A3 A(4,1,5) 121.5928 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.9913 estimate D2E/DX2 ! ! A5 A(1,2,6) 130.416 estimate D2E/DX2 ! ! A6 A(3,2,6) 121.5928 estimate D2E/DX2 ! ! A7 A(2,3,7) 134.696 estimate D2E/DX2 ! ! A8 A(2,3,9) 108.2523 estimate D2E/DX2 ! ! A9 A(7,3,9) 117.0517 estimate D2E/DX2 ! ! A10 A(1,4,8) 134.696 estimate D2E/DX2 ! ! A11 A(1,4,9) 108.2523 estimate D2E/DX2 ! ! A12 A(8,4,9) 117.0517 estimate D2E/DX2 ! ! A13 A(3,9,4) 107.5129 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,4,9) 0.0 estimate D2E/DX2 ! ! D7 D(5,1,4,8) 0.0 estimate D2E/DX2 ! ! D8 D(5,1,4,9) 180.0 estimate D2E/DX2 ! ! D9 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 0.0 estimate D2E/DX2 ! ! D11 D(6,2,3,7) 0.0 estimate D2E/DX2 ! ! D12 D(6,2,3,9) 180.0 estimate D2E/DX2 ! ! D13 D(2,3,9,4) 0.0 estimate D2E/DX2 ! ! D14 D(7,3,9,4) 180.0 estimate D2E/DX2 ! ! D15 D(1,4,9,3) 0.0 estimate D2E/DX2 ! ! D16 D(8,4,9,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 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 0.674297 -1.300489 2 6 0 0.000000 -0.674297 -1.300489 3 6 0 0.000000 -1.136807 0.123710 4 6 0 0.000000 1.136807 0.123710 5 1 0 0.000000 1.381287 -2.130731 6 1 0 0.000000 -1.381287 -2.130731 7 8 0 0.000000 -2.223549 0.670398 8 8 0 0.000000 2.223549 0.670398 9 8 0 0.000000 0.000000 0.957055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348594 0.000000 3 C 2.304005 1.497417 0.000000 4 C 1.497417 2.304005 2.273614 0.000000 5 H 1.090475 2.216918 3.379838 2.267658 0.000000 6 H 2.216918 1.090475 2.267658 3.379838 2.762574 7 O 3.504555 2.506906 1.216502 3.404535 4.565213 8 O 2.506906 3.504555 3.404535 1.216502 2.925018 9 O 2.356095 2.356095 1.409537 1.409537 3.382658 6 7 8 9 6 H 0.000000 7 O 2.925018 0.000000 8 O 4.565213 4.447098 0.000000 9 O 3.382658 2.241951 2.241951 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V 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 0.674297 -1.300489 2 6 0 0.000000 -0.674297 -1.300489 3 6 0 0.000000 -1.136807 0.123710 4 6 0 0.000000 1.136807 0.123710 5 1 0 0.000000 1.381287 -2.130731 6 1 0 0.000000 -1.381287 -2.130731 7 8 0 0.000000 -2.223549 0.670398 8 8 0 0.000000 2.223549 0.670398 9 8 0 0.000000 0.000000 0.957055 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4008162 2.4781123 1.7864702 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0147195613 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= 30 RedAO= T EigKep= 1.00D+00 NBF= 12 3 4 11 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 4 11 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B1) (A1) (B2) Virtual (A2) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) The electronic state of the initial guess is 1-A1. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890497. 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=2 I1= 1 I= 13 J= 6 Cut=1.00D-07 Err=1.15D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121823846043 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9949 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) Virtual (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.56125 -1.46443 -1.39465 -1.28143 -0.99110 Alpha occ. eigenvalues -- -0.85089 -0.84150 -0.69440 -0.65595 -0.65401 Alpha occ. eigenvalues -- -0.61335 -0.57421 -0.56927 -0.56433 -0.47705 Alpha occ. eigenvalues -- -0.45210 -0.44338 -0.44188 Alpha virt. eigenvalues -- -0.05949 0.03457 0.03503 0.04414 0.06288 Alpha virt. eigenvalues -- 0.08127 0.11908 0.12559 0.13333 0.17665 Alpha virt. eigenvalues -- 0.20775 0.21022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153040 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153040 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.687658 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.687658 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809197 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809197 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 O 6.223866 0.000000 0.000000 8 O 0.000000 6.223866 0.000000 9 O 0.000000 0.000000 6.252477 Mulliken charges: 1 1 C -0.153040 2 C -0.153040 3 C 0.312342 4 C 0.312342 5 H 0.190803 6 H 0.190803 7 O -0.223866 8 O -0.223866 9 O -0.252477 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037762 2 C 0.037762 3 C 0.312342 4 C 0.312342 7 O -0.223866 8 O -0.223866 9 O -0.252477 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.5769 Tot= 4.5769 N-N= 1.770147195613D+02 E-N=-3.014650962353D+02 KE=-2.375765499167D+01 Symmetry A1 KE=-1.209796392005D+01 Symmetry A2 KE=-9.377515981798D-01 Symmetry B1 KE=-2.568597392155D+00 Symmetry B2 KE=-8.153342081289D+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 0.000000000 0.000145051 0.000021132 2 6 0.000000000 -0.000145051 0.000021132 3 6 0.000000000 0.000318464 0.000158929 4 6 0.000000000 -0.000318464 0.000158929 5 1 0.000000000 -0.000043287 -0.000077717 6 1 0.000000000 0.000043287 -0.000077717 7 8 0.000000000 0.000077235 0.000003103 8 8 0.000000000 -0.000077235 0.000003103 9 8 0.000000000 0.000000000 -0.000210893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318464 RMS 0.000116838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293082 RMS 0.000086140 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00947 0.00982 0.01239 0.01609 0.01797 Eigenvalues --- 0.02191 0.16000 0.16000 0.22738 0.24750 Eigenvalues --- 0.25000 0.25000 0.31126 0.32470 0.34758 Eigenvalues --- 0.34758 0.41706 0.42951 0.53385 0.96950 Eigenvalues --- 0.96950 RFO step: Lambda=-8.60796144D-07 EMin= 9.47163616D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040343 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.34D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54847 -0.00001 0.00000 0.00002 0.00002 2.54849 R2 2.82971 0.00002 0.00000 0.00008 0.00008 2.82979 R3 2.06070 0.00003 0.00000 0.00009 0.00009 2.06079 R4 2.82971 0.00002 0.00000 0.00008 0.00008 2.82979 R5 2.06070 0.00003 0.00000 0.00009 0.00009 2.06079 R6 2.29885 -0.00007 0.00000 -0.00007 -0.00007 2.29878 R7 2.66364 -0.00029 0.00000 -0.00070 -0.00070 2.66294 R8 2.29885 -0.00007 0.00000 -0.00007 -0.00007 2.29878 R9 2.66364 -0.00029 0.00000 -0.00070 -0.00070 2.66294 A1 1.88480 -0.00010 0.00000 -0.00029 -0.00029 1.88451 A2 2.27619 -0.00004 0.00000 -0.00039 -0.00039 2.27580 A3 2.12219 0.00013 0.00000 0.00068 0.00068 2.12288 A4 1.88480 -0.00010 0.00000 -0.00029 -0.00029 1.88451 A5 2.27619 -0.00004 0.00000 -0.00039 -0.00039 2.27580 A6 2.12219 0.00013 0.00000 0.00068 0.00068 2.12288 A7 2.35089 -0.00001 0.00000 -0.00003 -0.00003 2.35086 A8 1.88936 0.00011 0.00000 0.00041 0.00041 1.88977 A9 2.04294 -0.00010 0.00000 -0.00038 -0.00038 2.04256 A10 2.35089 -0.00001 0.00000 -0.00003 -0.00003 2.35086 A11 1.88936 0.00011 0.00000 0.00041 0.00041 1.88977 A12 2.04294 -0.00010 0.00000 -0.00038 -0.00038 2.04256 A13 1.87645 -0.00002 0.00000 -0.00023 -0.00023 1.87622 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 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.001080 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-4.303945D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3486 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4974 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4974 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(3,7) 1.2165 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.4095 -DE/DX = -0.0003 ! ! R8 R(4,8) 1.2165 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.4095 -DE/DX = -0.0003 ! ! A1 A(2,1,4) 107.9913 -DE/DX = -0.0001 ! ! A2 A(2,1,5) 130.416 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.5928 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 107.9913 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 130.416 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.5928 -DE/DX = 0.0001 ! ! A7 A(2,3,7) 134.696 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.2523 -DE/DX = 0.0001 ! ! A9 A(7,3,9) 117.0517 -DE/DX = -0.0001 ! ! A10 A(1,4,8) 134.696 -DE/DX = 0.0 ! ! A11 A(1,4,9) 108.2523 -DE/DX = 0.0001 ! ! A12 A(8,4,9) 117.0517 -DE/DX = -0.0001 ! ! A13 A(3,9,4) 107.5129 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 0.0 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 0.0 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 0.0 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D12 D(6,2,3,9) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,9,4) 0.0 -DE/DX = 0.0 ! ! D14 D(7,3,9,4) 180.0 -DE/DX = 0.0 ! ! D15 D(1,4,9,3) 0.0 -DE/DX = 0.0 ! ! D16 D(8,4,9,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.674297 -1.300489 2 6 0 0.000000 -0.674297 -1.300489 3 6 0 0.000000 -1.136807 0.123710 4 6 0 0.000000 1.136807 0.123710 5 1 0 0.000000 1.381287 -2.130731 6 1 0 0.000000 -1.381287 -2.130731 7 8 0 0.000000 -2.223549 0.670398 8 8 0 0.000000 2.223549 0.670398 9 8 0 0.000000 0.000000 0.957055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348594 0.000000 3 C 2.304005 1.497417 0.000000 4 C 1.497417 2.304005 2.273614 0.000000 5 H 1.090475 2.216918 3.379838 2.267658 0.000000 6 H 2.216918 1.090475 2.267658 3.379838 2.762574 7 O 3.504555 2.506906 1.216502 3.404535 4.565213 8 O 2.506906 3.504555 3.404535 1.216502 2.925018 9 O 2.356095 2.356095 1.409537 1.409537 3.382658 6 7 8 9 6 H 0.000000 7 O 2.925018 0.000000 8 O 4.565213 4.447098 0.000000 9 O 3.382658 2.241951 2.241951 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V 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 0.674297 -1.300489 2 6 0 0.000000 -0.674297 -1.300489 3 6 0 0.000000 -1.136807 0.123710 4 6 0 0.000000 1.136807 0.123710 5 1 0 0.000000 1.381287 -2.130731 6 1 0 0.000000 -1.381287 -2.130731 7 8 0 0.000000 -2.223549 0.670398 8 8 0 0.000000 2.223549 0.670398 9 8 0 0.000000 0.000000 0.957055 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4008162 2.4781123 1.7864702 1|1| IMPERIAL COLLEGE-CHWS-112|FOpt|RAM1|ZDO|C4H2O3|LH2313|30-Nov-2015 |0||# opt am1 geom=connectivity integral=grid=ultrafine||maleic_opt_lh 2313||0,1|C,0.,0.674297,-1.300489|C,0.,-0.674297,-1.300489|C,0.,-1.136 807,0.12371|C,0.,1.136807,0.12371|H,0.,1.381287,-2.130731|H,0.,-1.3812 87,-2.130731|O,0.,-2.223549,0.670398|O,0.,2.223549,0.670398|O,0.,0.,0. 957055||Version=EM64W-G09RevD.01|State=1-A1|HF=-0.1218238|RMSD=8.805e- 009|RMSF=1.168e-004|Dipole=0.,0.,-1.8006803|PG=C02V [C2(O1),SGV(C4H2O2 )]||@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 18:49:40 2015.