Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324327/Gau-2805.inp" -scrdir="/scratch/webmo-13362/324327/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2806. 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. 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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: EM64L-G09RevD.01 24-Apr-2013 27-Jan-2019 ****************************************** --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; --------------- Diethyl oxalate --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 O 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 11 B12 10 A11 9 D10 0 H 11 B13 10 A12 9 D11 0 H 10 B14 11 A13 12 D12 0 H 10 B15 11 A14 12 D13 0 O 8 B16 7 A15 6 D14 0 O 7 B17 8 A16 9 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.5 B6 1.5 B7 1.54 B8 1.5 B9 1.5 B10 1.54 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.275 B17 1.275 B18 1.09 B19 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 120. A8 120. A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 120. A16 120. A17 109.47122 A18 109.47122 D1 120. D2 -120. D3 -180. D4 -180. D5 180. D6 180. D7 -180. D8 -180. D9 180. D10 -60. D11 60. D12 60. D13 -60. D14 0. D15 0. D16 60. D17 -60. 12 tetrahedral angles replaced. 12 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 8 0 -1.414214 0.000000 -0.500000 7 6 0 -1.688308 0.000000 -1.974745 8 6 0 -3.140234 0.000000 -2.488078 9 8 0 -3.414328 0.000000 -3.962823 10 6 0 -4.828541 0.000000 -4.462823 11 6 0 -4.828541 0.000000 -6.002823 12 1 0 -5.856203 0.000000 -6.366156 13 1 0 -4.314710 0.889981 -6.366156 14 1 0 -4.314710 -0.889981 -6.366156 15 1 0 -5.342372 -0.889981 -4.099490 16 1 0 -5.342372 0.889981 -4.099490 17 8 0 -4.109335 0.000000 -1.659545 18 8 0 -0.719206 0.000000 -2.803278 19 1 0 0.513831 -0.889981 -0.363333 20 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 O 1.500000 2.482257 3.426188 2.716389 2.716389 7 C 2.598076 3.899207 4.734552 4.148609 4.148609 8 C 4.006445 5.107493 6.054407 5.193703 5.193703 9 O 5.230832 6.476009 7.358197 6.604297 6.604297 10 C 6.575074 7.703810 8.650032 7.741882 7.741882 11 C 7.703810 8.955947 9.838822 9.050751 9.050751 12 H 8.650032 9.838822 10.759742 9.885215 9.885215 13 H 7.741882 9.050751 9.885215 9.101162 9.273587 14 H 7.741882 9.050751 9.885215 9.273587 9.101162 15 H 6.792556 7.819006 8.797914 7.906767 7.703810 16 H 6.792556 7.819006 8.797914 7.703810 7.906767 17 O 4.431786 5.208044 6.251627 5.139438 5.139438 18 O 2.894067 4.402422 5.020332 4.794417 4.794417 19 H 1.090000 2.163046 2.488748 3.059760 2.488748 20 H 1.090000 2.163046 2.488748 2.488748 3.059760 6 7 8 9 10 6 O 0.000000 7 C 1.500000 0.000000 8 C 2.632793 1.540000 0.000000 9 O 3.998950 2.632793 1.500000 0.000000 10 C 5.230832 4.006445 2.598076 1.500000 0.000000 11 C 6.476009 5.107493 3.899207 2.482257 1.540000 12 H 7.358197 6.054407 4.734552 3.426188 2.163046 13 H 6.604297 5.193703 4.148609 2.716389 2.163046 14 H 6.604297 5.193703 4.148609 2.716389 2.163046 15 H 5.401743 4.319583 2.870214 2.127933 1.090000 16 H 5.401743 4.319583 2.870214 2.127933 1.090000 17 O 2.933978 2.441460 1.275000 2.405852 2.894067 18 O 2.405852 1.275000 2.441460 2.933978 4.431786 19 H 2.127933 2.870214 4.319583 5.401743 6.792556 20 H 2.127933 2.870214 4.319583 5.401743 6.792556 11 12 13 14 15 11 C 0.000000 12 H 1.090000 0.000000 13 H 1.090000 1.779963 0.000000 14 H 1.090000 1.779963 1.779963 0.000000 15 H 2.163046 2.488748 3.059760 2.488748 0.000000 16 H 2.163046 2.488748 2.488748 3.059760 1.779963 17 O 4.402422 5.020332 4.794417 4.794417 2.875026 18 O 5.208044 6.251627 5.139438 5.139438 4.883226 19 H 7.819006 8.797914 7.906767 7.703810 6.946508 20 H 7.819006 8.797914 7.703810 7.906767 7.170931 16 17 18 19 20 16 H 0.000000 17 O 2.875026 0.000000 18 O 4.883226 3.577862 0.000000 19 H 7.170931 4.883226 2.875026 0.000000 20 H 6.946508 4.883226 2.875026 1.779963 0.000000 Stoichiometry C6H10O4 Framework group C2H[SGH(C6H2O4),X(H8)] Deg. of freedom 17 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299038 3.020000 0.000000 2 6 0 2.750964 3.533333 0.000000 3 1 0 2.750964 4.623333 0.000000 4 1 0 3.264795 3.170000 0.889981 5 1 0 3.264795 3.170000 -0.889981 6 8 0 1.299038 1.520000 0.000000 7 6 0 0.000000 0.770000 0.000000 8 6 0 0.000000 -0.770000 0.000000 9 8 0 -1.299038 -1.520000 0.000000 10 6 0 -1.299038 -3.020000 0.000000 11 6 0 -2.750964 -3.533333 0.000000 12 1 0 -2.750964 -4.623333 0.000000 13 1 0 -3.264795 -3.170000 0.889981 14 1 0 -3.264795 -3.170000 -0.889981 15 1 0 -0.785207 -3.383333 -0.889981 16 1 0 -0.785207 -3.383333 0.889981 17 8 0 1.104182 -1.407500 0.000000 18 8 0 -1.104182 1.407500 0.000000 19 1 0 0.785207 3.383333 -0.889981 20 1 0 0.785207 3.383333 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0541693 0.4751111 0.4298934 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 61 symmetry adapted cartesian basis functions of BU symmetry. There are 61 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 61 symmetry adapted basis functions of BU symmetry. 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 509.7487438619 Hartrees. NAtoms= 20 NActive= 20 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 170 RedAO= T EigKep= 2.47D-03 NBF= 61 24 24 61 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 61 24 24 61 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (AU) (BU) (BG) (AG) (BU) (BG) (AU) (AG) Virtual (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (AG) (BU) (AU) (BU) (BG) (AG) (AG) (BU) (BU) (AU) (BG) (BU) (AU) (AG) (AG) (BG) (BU) (AU) (AG) (AG) (BU) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (AU) (BG) (BU) (AG) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.498582952 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0114 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 170 NBasis= 170 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 170 NOA= 39 NOB= 39 NVA= 131 NVB= 131 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 20 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.70D-13 3.33D-08 XBig12= 2.04D+01 1.07D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.70D-13 3.33D-08 XBig12= 8.51D-02 1.85D-01. 3 vectors produced by pass 2 Test12= 1.70D-13 3.33D-08 XBig12= 6.52D-04 7.14D-03. 3 vectors produced by pass 3 Test12= 1.70D-13 3.33D-08 XBig12= 1.08D-06 3.92D-04. 3 vectors produced by pass 4 Test12= 1.70D-13 3.33D-08 XBig12= 4.52D-09 1.24D-05. 3 vectors produced by pass 5 Test12= 1.70D-13 3.33D-08 XBig12= 6.27D-12 6.29D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 118.2034 Anisotropy = 71.7474 XX= 101.6849 YX= 5.1364 ZX= 0.0000 XY= 0.9052 YY= 165.8932 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 87.0321 Eigenvalues: 87.0321 101.5431 166.0350 2 C Isotropic = 174.1250 Anisotropy = 20.1389 XX= 185.2678 YX= 8.0474 ZX= 0.0000 XY= 1.3745 YY= 177.8308 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 159.2765 Eigenvalues: 159.2765 175.5476 187.5510 3 H Isotropic = 31.2212 Anisotropy = 8.6105 XX= 29.5935 YX= 2.1371 ZX= 0.0000 XY= 1.7588 YY= 36.4466 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 27.6235 Eigenvalues: 27.6235 29.0785 36.9616 4 H Isotropic = 30.7125 Anisotropy = 7.4627 XX= 31.9268 YX= -0.2571 ZX= 4.1466 XY= 0.3374 YY= 28.3790 ZY= -1.5606 XZ= 3.2477 YZ= -1.0624 ZZ= 31.8317 Eigenvalues: 27.2695 29.1802 35.6876 5 H Isotropic = 30.7125 Anisotropy = 7.4627 XX= 31.9268 YX= -0.2571 ZX= -4.1466 XY= 0.3374 YY= 28.3790 ZY= 1.5606 XZ= -3.2477 YZ= 1.0624 ZZ= 31.8317 Eigenvalues: 27.2695 29.1802 35.6876 6 O Isotropic = 23.6877 Anisotropy = 278.1631 XX= 128.4168 YX= 259.7834 ZX= 0.0000 XY= 84.2009 YY= -157.3697 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 100.0161 Eigenvalues: -238.0827 100.0161 209.1298 7 C Isotropic = 11.0717 Anisotropy = 110.5685 XX= 54.3899 YX= -83.6170 ZX= 0.0000 XY= -57.5037 YY= -79.0224 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 57.8476 Eigenvalues: -109.4165 57.8476 84.7841 8 C Isotropic = 11.0717 Anisotropy = 110.5685 XX= 54.3899 YX= -83.6170 ZX= 0.0000 XY= -57.5037 YY= -79.0224 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 57.8476 Eigenvalues: -109.4165 57.8476 84.7841 9 O Isotropic = 23.6877 Anisotropy = 278.1631 XX= 128.4168 YX= 259.7834 ZX= 0.0000 XY= 84.2009 YY= -157.3697 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 100.0161 Eigenvalues: -238.0827 100.0161 209.1298 10 C Isotropic = 118.2034 Anisotropy = 71.7474 XX= 101.6849 YX= 5.1364 ZX= 0.0000 XY= 0.9052 YY= 165.8932 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 87.0321 Eigenvalues: 87.0321 101.5431 166.0350 11 C Isotropic = 174.1250 Anisotropy = 20.1389 XX= 185.2678 YX= 8.0474 ZX= 0.0000 XY= 1.3745 YY= 177.8308 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 159.2765 Eigenvalues: 159.2765 175.5476 187.5510 12 H Isotropic = 31.2212 Anisotropy = 8.6105 XX= 29.5935 YX= 2.1371 ZX= 0.0000 XY= 1.7588 YY= 36.4466 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 27.6235 Eigenvalues: 27.6235 29.0785 36.9616 13 H Isotropic = 30.7125 Anisotropy = 7.4627 XX= 31.9268 YX= -0.2571 ZX= -4.1466 XY= 0.3374 YY= 28.3790 ZY= 1.5606 XZ= -3.2477 YZ= 1.0624 ZZ= 31.8317 Eigenvalues: 27.2695 29.1802 35.6876 14 H Isotropic = 30.7125 Anisotropy = 7.4627 XX= 31.9268 YX= -0.2571 ZX= 4.1466 XY= 0.3374 YY= 28.3790 ZY= -1.5606 XZ= 3.2477 YZ= -1.0624 ZZ= 31.8317 Eigenvalues: 27.2695 29.1802 35.6876 15 H Isotropic = 27.6986 Anisotropy = 4.3806 XX= 28.2014 YX= 1.0177 ZX= -2.3543 XY= -0.0881 YY= 29.1974 ZY= 2.8656 XZ= -1.9191 YZ= 1.9768 ZZ= 25.6969 Eigenvalues: 23.4998 28.9770 30.6190 16 H Isotropic = 27.6986 Anisotropy = 4.3806 XX= 28.2014 YX= 1.0177 ZX= 2.3543 XY= -0.0881 YY= 29.1974 ZY= -2.8656 XZ= 1.9191 YZ= -1.9768 ZZ= 25.6969 Eigenvalues: 23.4998 28.9770 30.6190 17 O Isotropic = -252.1542 Anisotropy = 784.4090 XX= -531.7438 YX= 97.7726 ZX= 0.0000 XY= 92.1934 YY= -495.5039 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 270.7852 Eigenvalues: -610.3197 -416.9279 270.7852 18 O Isotropic = -252.1542 Anisotropy = 784.4090 XX= -531.7438 YX= 97.7726 ZX= 0.0000 XY= 92.1934 YY= -495.5039 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 270.7852 Eigenvalues: -610.3197 -416.9279 270.7852 19 H Isotropic = 27.6986 Anisotropy = 4.3806 XX= 28.2014 YX= 1.0177 ZX= 2.3543 XY= -0.0881 YY= 29.1974 ZY= -2.8656 XZ= 1.9191 YZ= -1.9768 ZZ= 25.6969 Eigenvalues: 23.4998 28.9770 30.6190 20 H Isotropic = 27.6986 Anisotropy = 4.3806 XX= 28.2014 YX= 1.0177 ZX= -2.3543 XY= -0.0881 YY= 29.1974 ZY= 2.8656 XZ= -1.9191 YZ= 1.9768 ZZ= 25.6969 Eigenvalues: 23.4998 28.9770 30.6190 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) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (AG) Virtual (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AU) (AG) (BG) (AG) (AU) (BU) (AG) (AG) (BU) (BU) (BG) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (AU) (BG) (AG) (BU) (BU) (BU) (AG) (AG) (BU) (AU) (AG) (BG) (AU) (BU) (BG) (AG) (AU) (BG) (AU) (BU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.19950 -19.19950 -19.17274 -19.17274 -10.36401 Alpha occ. eigenvalues -- -10.36383 -10.25575 -10.25575 -10.19313 -10.19313 Alpha occ. eigenvalues -- -1.07094 -1.04980 -1.00172 -0.99335 -0.77408 Alpha occ. eigenvalues -- -0.76911 -0.69917 -0.63834 -0.61520 -0.55757 Alpha occ. eigenvalues -- -0.51656 -0.48720 -0.48252 -0.47964 -0.46091 Alpha occ. eigenvalues -- -0.43647 -0.41358 -0.41166 -0.40658 -0.39833 Alpha occ. eigenvalues -- -0.39618 -0.37669 -0.36285 -0.35453 -0.34785 Alpha occ. eigenvalues -- -0.30932 -0.30361 -0.29936 -0.27356 Alpha virt. eigenvalues -- -0.09852 0.01572 0.03601 0.09278 0.09616 Alpha virt. eigenvalues -- 0.10365 0.14521 0.14956 0.14986 0.15067 Alpha virt. eigenvalues -- 0.15731 0.16663 0.17015 0.18369 0.18482 Alpha virt. eigenvalues -- 0.18605 0.21584 0.21781 0.24181 0.31342 Alpha virt. eigenvalues -- 0.38077 0.49148 0.50798 0.52201 0.52630 Alpha virt. eigenvalues -- 0.52939 0.53709 0.53778 0.56171 0.56594 Alpha virt. eigenvalues -- 0.58191 0.58292 0.58457 0.61076 0.62661 Alpha virt. eigenvalues -- 0.66311 0.69244 0.71221 0.73642 0.77162 Alpha virt. eigenvalues -- 0.83411 0.84516 0.85273 0.86375 0.88012 Alpha virt. eigenvalues -- 0.88693 0.89100 0.89708 0.90325 0.91920 Alpha virt. eigenvalues -- 0.92529 0.93589 0.94759 0.98081 0.98322 Alpha virt. eigenvalues -- 1.02393 1.04192 1.04362 1.04721 1.10259 Alpha virt. eigenvalues -- 1.12859 1.16941 1.21321 1.22774 1.30599 Alpha virt. eigenvalues -- 1.32684 1.35578 1.38202 1.38690 1.39922 Alpha virt. eigenvalues -- 1.47833 1.47865 1.50471 1.50976 1.53804 Alpha virt. eigenvalues -- 1.60127 1.61843 1.71042 1.71893 1.72368 Alpha virt. eigenvalues -- 1.72581 1.76414 1.80661 1.81244 1.84939 Alpha virt. eigenvalues -- 1.90007 1.91694 1.91712 1.92834 1.93108 Alpha virt. eigenvalues -- 1.95691 1.97198 1.98423 2.05513 2.08449 Alpha virt. eigenvalues -- 2.09958 2.12031 2.12260 2.12347 2.16931 Alpha virt. eigenvalues -- 2.22168 2.27977 2.30495 2.30535 2.31772 Alpha virt. eigenvalues -- 2.32371 2.37134 2.38642 2.48322 2.50869 Alpha virt. eigenvalues -- 2.53283 2.56842 2.58826 2.59406 2.70996 Alpha virt. eigenvalues -- 2.79058 2.81558 2.84527 2.89256 3.04358 Alpha virt. eigenvalues -- 3.04459 3.73756 3.90477 3.98826 4.00375 Alpha virt. eigenvalues -- 4.14725 4.17341 4.34824 4.39973 4.46556 Alpha virt. eigenvalues -- 4.48931 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.816236 0.371584 -0.028572 -0.030628 -0.030628 0.186233 2 C 0.371584 5.085343 0.367332 0.374683 0.374683 -0.032277 3 H -0.028572 0.367332 0.551911 -0.026479 -0.026479 0.002246 4 H -0.030628 0.374683 -0.026479 0.539169 -0.028103 0.001260 5 H -0.030628 0.374683 -0.026479 -0.028103 0.539169 0.001260 6 O 0.186233 -0.032277 0.002246 0.001260 0.001260 8.280630 7 C -0.008276 0.002756 -0.000048 -0.000027 -0.000027 0.231451 8 C 0.002865 -0.000021 0.000001 -0.000004 -0.000004 -0.044468 9 O -0.000006 0.000000 0.000000 0.000000 0.000000 0.000331 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000006 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O -0.000020 -0.000006 0.000000 0.000000 0.000000 0.001642 18 O 0.003656 0.000288 0.000008 -0.000003 -0.000003 -0.063589 19 H 0.370824 -0.041385 -0.000152 0.005174 -0.005699 -0.030466 20 H 0.370824 -0.041385 -0.000152 -0.005699 0.005174 -0.030466 7 8 9 10 11 12 1 C -0.008276 0.002865 -0.000006 0.000000 0.000000 0.000000 2 C 0.002756 -0.000021 0.000000 0.000000 0.000000 0.000000 3 H -0.000048 0.000001 0.000000 0.000000 0.000000 0.000000 4 H -0.000027 -0.000004 0.000000 0.000000 0.000000 0.000000 5 H -0.000027 -0.000004 0.000000 0.000000 0.000000 0.000000 6 O 0.231451 -0.044468 0.000331 -0.000006 0.000000 0.000000 7 C 4.551748 0.300090 -0.044468 0.002865 -0.000021 0.000001 8 C 0.300090 4.551748 0.231451 -0.008276 0.002756 -0.000048 9 O -0.044468 0.231451 8.280630 0.186233 -0.032277 0.002246 10 C 0.002865 -0.008276 0.186233 4.816236 0.371584 -0.028572 11 C -0.000021 0.002756 -0.032277 0.371584 5.085343 0.367332 12 H 0.000001 -0.000048 0.002246 -0.028572 0.367332 0.551911 13 H -0.000004 -0.000027 0.001260 -0.030628 0.374683 -0.026479 14 H -0.000004 -0.000027 0.001260 -0.030628 0.374683 -0.026479 15 H -0.000042 -0.003555 -0.030466 0.370824 -0.041385 -0.000152 16 H -0.000042 -0.003555 -0.030466 0.370824 -0.041385 -0.000152 17 O -0.047225 0.437445 -0.063589 0.003656 0.000288 0.000008 18 O 0.437445 -0.047225 0.001642 -0.000020 -0.000006 0.000000 19 H -0.003555 -0.000042 0.000000 0.000000 0.000000 0.000000 20 H -0.003555 -0.000042 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 -0.000020 0.003656 2 C 0.000000 0.000000 0.000000 0.000000 -0.000006 0.000288 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000008 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 6 O 0.000000 0.000000 0.000000 0.000000 0.001642 -0.063589 7 C -0.000004 -0.000004 -0.000042 -0.000042 -0.047225 0.437445 8 C -0.000027 -0.000027 -0.003555 -0.003555 0.437445 -0.047225 9 O 0.001260 0.001260 -0.030466 -0.030466 -0.063589 0.001642 10 C -0.030628 -0.030628 0.370824 0.370824 0.003656 -0.000020 11 C 0.374683 0.374683 -0.041385 -0.041385 0.000288 -0.000006 12 H -0.026479 -0.026479 -0.000152 -0.000152 0.000008 0.000000 13 H 0.539169 -0.028103 0.005174 -0.005699 -0.000003 0.000000 14 H -0.028103 0.539169 -0.005699 0.005174 -0.000003 0.000000 15 H 0.005174 -0.005699 0.579070 -0.042811 0.003917 -0.000003 16 H -0.005699 0.005174 -0.042811 0.579070 0.003917 -0.000003 17 O -0.000003 -0.000003 0.003917 0.003917 8.081652 0.001750 18 O 0.000000 0.000000 -0.000003 -0.000003 0.001750 8.081652 19 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.003917 20 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.003917 19 20 1 C 0.370824 0.370824 2 C -0.041385 -0.041385 3 H -0.000152 -0.000152 4 H 0.005174 -0.005699 5 H -0.005699 0.005174 6 O -0.030466 -0.030466 7 C -0.003555 -0.003555 8 C -0.000042 -0.000042 9 O 0.000000 0.000000 10 C 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 O -0.000003 -0.000003 18 O 0.003917 0.003917 19 H 0.579070 -0.042811 20 H -0.042811 0.579070 Mulliken charges: 1 1 C -0.024093 2 C -0.461595 3 H 0.160383 4 H 0.170656 5 H 0.170656 6 O -0.503781 7 C 0.580940 8 C 0.580940 9 O -0.503781 10 C -0.024093 11 C -0.461595 12 H 0.160383 13 H 0.170656 14 H 0.170656 15 H 0.165129 16 H 0.165129 17 O -0.423424 18 O -0.423424 19 H 0.165129 20 H 0.165129 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.306164 2 C 0.040101 6 O -0.503781 7 C 0.580940 8 C 0.580940 9 O -0.503781 10 C 0.306164 11 C 0.040101 17 O -0.423424 18 O -0.423424 Electronic spatial extent (au): = 2575.6181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.6009 YY= -42.0109 ZZ= -56.4860 XY= 12.7069 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2350 YY= 11.3551 ZZ= -3.1201 XY= 12.7069 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1053.5567 YYYY= -1931.1586 ZZZZ= -75.7720 XXXY= -556.3134 XXXZ= 0.0000 YYYX= -448.5949 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -493.3388 XXZZ= -182.9454 YYZZ= -372.8615 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -193.9092 N-N= 5.097487438619D+02 E-N=-2.270996676222D+03 KE= 5.294790796591D+02 Symmetry AG KE= 2.543845111310D+02 Symmetry BG KE= 1.262142182097D+01 Symmetry AU KE= 1.191420938723D+01 Symmetry BU KE= 2.505589373199D+02 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C6H10O4\AVANAARTSEN\27-Jan-201 9\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\Diethyl oxalate\\0,1\C\C ,1,1.54\H,2,1.09,1,109.47122063\H,2,1.090000004,1,109.47122063,3,119.9 999999,0\H,2,1.090000004,1,109.47122063,3,-119.9999999,0\O,1,1.5,2,109 .47122063,3,-180.,0\C,6,1.5,1,120.,2,-180.,0\C,7,1.54,6,120.,1,180.,0\ O,8,1.5,7,120.,6,180.,0\C,9,1.5,8,120.,7,-180.,0\C,10,1.54,9,109.47122 063,8,-180.,0\H,11,1.09,10,109.47122063,9,179.9999991,0\H,11,1.0900000 04,10,109.47122063,9,-60.00000006,0\H,11,1.090000004,10,109.47122063,9 ,60.00000006,0\H,10,1.089999998,11,109.47122063,12,59.99999986,0\H,10, 1.089999998,11,109.47122063,12,-59.99999986,0\O,8,1.275,7,120.,6,0.,0\ O,7,1.275,8,120.,9,0.,0\H,1,1.089999998,2,109.47122063,3,59.99999986,0 \H,1,1.089999998,2,109.47122063,3,-59.99999986,0\\Version=EM64L-G09Rev D.01\State=1-AG\HF=-535.498583\RMSD=4.048e-09\Dipole=0.,0.,0.\Quadrupo le=0.8859498,-2.319713,1.4337631,0.,11.9250986,0.\PG=C02H [SGH(C6H2O4) ,X(H8)]\\@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 0 minutes 44.2 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 27 13:12:12 2019.