Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324251/Gau-7385.inp" -scrdir="/scratch/webmo-13362/324251/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7386. 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 25-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; ---------------------- N,N-Diethylpropanamide ---------------------- 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 C 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 9 A11 10 D10 0 H 8 B13 9 A12 10 D11 0 C 7 B14 8 A13 9 D12 0 C 15 B15 7 A14 8 D13 0 H 16 B16 15 A15 7 D14 0 H 16 B17 15 A16 7 D15 0 H 16 B18 15 A17 7 D16 0 H 15 B19 16 A18 17 D17 0 H 15 B20 16 A19 17 D18 0 O 6 B21 1 A20 2 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.52 B7 1.52 B8 1.54 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.52 B15 1.54 B16 1.09 B17 1.09 B18 1.09 B19 1.09 B20 1.09 B21 1.275 B22 1.09 B23 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 120. A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 A19 109.47122 A20 120. A21 109.47122 A22 109.47122 D1 120. D2 -120. D3 -180. D4 180. D5 -180. D6 180. D7 180. D8 -60. D9 60. D10 60. D11 -60. D12 0. D13 180. D14 180. D15 -60. D16 60. D17 60. D18 -60. D19 0. D20 60. D21 -60. 18 tetrahedral angles replaced. 18 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 6 0 -1.451926 0.000000 -0.513333 7 7 0 -1.729675 0.000000 -2.007741 8 6 0 -3.162744 0.000000 -2.514408 9 6 0 -3.162744 0.000000 -4.054408 10 1 0 -4.190406 0.000000 -4.417741 11 1 0 -2.648913 0.889981 -4.417741 12 1 0 -2.648913 -0.889981 -4.417741 13 1 0 -3.676575 -0.889981 -2.151075 14 1 0 -3.676575 0.889981 -2.151075 15 6 0 -0.574354 0.000000 -2.995483 16 6 0 0.759326 0.000000 -2.225483 17 1 0 1.587812 0.000000 -2.933798 18 1 0 0.817066 0.889981 -1.598826 19 1 0 0.817066 -0.889981 -1.598826 20 1 0 -0.632094 -0.889981 -3.622140 21 1 0 -0.632094 0.889981 -3.622140 22 8 0 -2.421027 0.000000 0.315200 23 1 0 0.513831 -0.889981 -0.363333 24 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 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 N 2.650057 3.946928 4.785333 4.191282 4.191282 8 C 4.040446 5.142099 6.089002 5.227356 5.227356 9 C 5.142099 6.426535 7.283831 6.580539 6.580539 10 H 6.089002 7.283831 8.196598 7.366496 7.366496 11 H 5.227356 6.580539 7.366496 6.671924 6.905276 12 H 5.227356 6.580539 7.366496 6.905276 6.671924 13 H 4.351597 5.285197 6.273766 5.441456 5.142099 14 H 4.351597 5.285197 6.273766 5.142099 5.441456 15 C 3.050049 4.571705 5.154110 4.979371 4.979370 16 C 2.351457 3.841281 4.137527 4.411362 4.411362 17 H 3.335913 4.747211 4.869456 5.348533 5.348533 18 H 2.003973 3.363315 3.619604 3.746519 4.147851 19 H 2.003973 3.363315 3.619604 4.147851 3.746519 20 H 3.783056 5.276296 5.837612 5.806299 5.526739 21 H 3.783056 5.276296 5.837612 5.526739 5.806299 22 O 2.441460 2.713210 3.796792 2.636595 2.636595 23 H 1.090000 2.163046 2.488748 3.059760 2.488748 24 H 1.090000 2.163046 2.488748 2.488748 3.059760 6 7 8 9 10 6 C 0.000000 7 N 1.520000 0.000000 8 C 2.632717 1.520000 0.000000 9 C 3.932698 2.498506 1.540000 0.000000 10 H 4.769033 3.444314 2.163046 1.090000 0.000000 11 H 4.179623 2.728583 2.163046 1.090000 1.779963 12 H 4.179623 2.728583 2.163046 1.090000 1.779963 13 H 2.902297 2.145468 1.090000 2.163046 2.488748 14 H 2.902297 2.145468 1.090000 2.163046 2.488748 15 C 2.632717 1.520000 2.632717 2.796621 3.885699 16 C 2.796621 2.498506 3.932698 4.327540 5.413487 17 H 3.885699 3.444314 4.769033 4.880938 5.965727 18 H 2.668086 2.728583 4.179623 4.760341 5.814906 19 H 2.668086 2.728583 4.179623 4.760341 5.814906 20 H 3.335996 2.145468 2.902297 2.717189 3.753217 21 H 3.335996 2.145468 2.902297 2.717189 3.753216 22 O 1.275000 2.423639 2.925205 4.432112 5.052864 23 H 2.163046 2.920524 4.351597 5.285197 6.273766 24 H 2.163046 2.920524 4.351597 5.285197 6.273766 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 3.059760 2.488748 0.000000 14 H 2.488748 3.059760 1.779963 0.000000 15 C 2.668086 2.668086 3.335996 3.335996 0.000000 16 C 4.148995 4.148995 4.524911 4.524911 1.540000 17 H 4.576462 4.576462 5.396156 5.396156 2.163046 18 H 4.467583 4.809113 4.864777 4.527449 2.163046 19 H 4.809113 4.467583 4.527449 4.864777 2.163046 20 H 2.805140 2.168073 3.381257 3.821147 1.090000 21 H 2.168073 2.805140 3.821147 3.381257 1.090000 22 O 4.821279 4.821279 2.907056 2.907056 3.790887 23 H 5.441456 5.142099 4.555823 4.891195 2.984028 24 H 5.142098 5.441456 4.891195 4.555823 2.984028 16 17 18 19 20 16 C 0.000000 17 H 1.090000 0.000000 18 H 1.090000 1.779963 0.000000 19 H 1.090000 1.779963 1.779963 0.000000 20 H 2.163046 2.488748 3.059760 2.488748 0.000000 21 H 2.163046 2.488748 2.488748 3.059760 1.779963 22 O 4.070591 5.160114 3.865334 3.865334 4.415314 23 H 2.078445 2.924515 2.187844 1.272161 3.454413 24 H 2.078445 2.924515 1.272161 2.187844 3.886030 21 22 23 24 21 H 0.000000 22 O 4.415314 0.000000 23 H 3.886030 3.140998 0.000000 24 H 3.454413 3.140998 1.779963 0.000000 Stoichiometry C7H15NO Framework group CS[SG(C7H3NO),X(H12)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262313 -1.417487 0.000000 2 6 0 1.262313 -2.957487 0.000000 3 1 0 2.289975 -3.320820 0.000000 4 1 0 0.748482 -3.320820 0.889981 5 1 0 0.748482 -3.320820 -0.889981 6 6 0 -0.189613 -0.904154 0.000000 7 7 0 -0.467361 0.590255 0.000000 8 6 0 -1.900431 1.096921 0.000000 9 6 0 -1.900431 2.636921 0.000000 10 1 0 -2.928093 3.000255 0.000000 11 1 0 -1.386600 3.000255 0.889981 12 1 0 -1.386600 3.000255 -0.889981 13 1 0 -2.414262 0.733588 -0.889981 14 1 0 -2.414262 0.733588 0.889981 15 6 0 0.687960 1.577996 0.000000 16 6 0 2.021639 0.807996 0.000000 17 1 0 2.850126 1.516311 0.000000 18 1 0 2.079379 0.181339 0.889981 19 1 0 2.079379 0.181339 -0.889981 20 1 0 0.630219 2.204653 -0.889981 21 1 0 0.630219 2.204653 0.889981 22 8 0 -1.158714 -1.732687 0.000000 23 1 0 1.776144 -1.054154 -0.889981 24 1 0 1.776144 -1.054154 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4954086 1.0549363 0.7629210 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 165 basis functions, 312 primitive gaussians, 165 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.8146284661 Hartrees. NAtoms= 24 NActive= 24 NUniq= 18 SFac= 1.78D+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= 165 RedAO= T EigKep= 4.36D-03 NBF= 117 48 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 117 48 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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) = -405.660050693 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 165 NBasis= 165 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 165 NOA= 36 NOB= 36 NVA= 129 NVB= 129 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= 24 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= 1.55D-13 3.33D-08 XBig12= 1.48D+01 9.98D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.55D-13 3.33D-08 XBig12= 3.59D-02 1.39D-01. 3 vectors produced by pass 2 Test12= 1.55D-13 3.33D-08 XBig12= 2.62D-04 4.92D-03. 3 vectors produced by pass 3 Test12= 1.55D-13 3.33D-08 XBig12= 3.95D-07 2.76D-04. 3 vectors produced by pass 4 Test12= 1.55D-13 3.33D-08 XBig12= 1.34D-09 9.04D-06. 3 vectors produced by pass 5 Test12= 1.55D-13 3.33D-08 XBig12= 1.84D-12 5.11D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 = 131.8263 Anisotropy = 46.2418 XX= 119.3605 YX= 21.5546 ZX= 0.0000 XY= 9.4191 YY= 157.1142 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 119.0041 Eigenvalues: 113.8206 119.0041 162.6541 2 C Isotropic = 175.5854 Anisotropy = 11.2056 XX= 174.0679 YX= 0.2009 ZX= 0.0000 XY= -0.6655 YY= 183.0498 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 169.6385 Eigenvalues: 169.6385 174.0619 183.0558 3 H Isotropic = 31.7008 Anisotropy = 7.6336 XX= 34.5447 YX= -2.2905 ZX= 0.0000 XY= -3.7313 YY= 32.7523 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 27.8055 Eigenvalues: 27.8055 30.5071 36.7899 4 H Isotropic = 31.2211 Anisotropy = 7.7063 XX= 29.5545 YX= 0.0907 ZX= -2.5193 XY= 1.2915 YY= 32.3409 ZY= -3.7366 XZ= -2.0773 YZ= -3.5573 ZZ= 31.7677 Eigenvalues: 27.4566 29.8480 36.3586 5 H Isotropic = 31.2211 Anisotropy = 7.7063 XX= 29.5545 YX= 0.0907 ZX= 2.5193 XY= 1.2915 YY= 32.3409 ZY= 3.7366 XZ= 2.0773 YZ= 3.5573 ZZ= 31.7677 Eigenvalues: 27.4566 29.8480 36.3586 6 C Isotropic = 1.6815 Anisotropy = 95.1263 XX= -21.5062 YX= 41.8508 ZX= 0.0000 XY= 58.8695 YY= -38.5482 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 65.0990 Eigenvalues: -81.1032 21.0487 65.0990 7 N Isotropic = 100.0519 Anisotropy = 169.8674 XX= -6.5453 YX= -61.4691 ZX= 0.0000 XY= -111.4133 YY= 179.3085 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 127.3927 Eigenvalues: -40.5337 127.3927 213.2969 8 C Isotropic = 143.8361 Anisotropy = 41.3995 XX= 165.6799 YX= -13.2961 ZX= 0.0000 XY= -15.0757 YY= 136.4736 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 129.3549 Eigenvalues: 129.3549 130.7177 171.4358 9 C Isotropic = 175.9872 Anisotropy = 10.0632 XX= 178.9658 YX= -2.6345 ZX= 0.0000 XY= -2.5274 YY= 180.9103 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 168.0856 Eigenvalues: 168.0856 177.1801 182.6961 10 H Isotropic = 31.2315 Anisotropy = 9.6748 XX= 35.2183 YX= -3.8686 ZX= 0.0000 XY= -4.0494 YY= 31.3180 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 27.1583 Eigenvalues: 27.1583 28.8549 37.6814 11 H Isotropic = 30.8294 Anisotropy = 6.7545 XX= 29.9520 YX= -0.5649 ZX= 2.0468 XY= -0.1160 YY= 31.4382 ZY= 4.0908 XZ= 1.9116 YZ= 3.5296 ZZ= 31.0980 Eigenvalues: 26.5907 30.5652 35.3324 12 H Isotropic = 30.8294 Anisotropy = 6.7545 XX= 29.9520 YX= -0.5649 ZX= -2.0468 XY= -0.1160 YY= 31.4382 ZY= -4.0908 XZ= -1.9116 YZ= -3.5296 ZZ= 31.0980 Eigenvalues: 26.5907 30.5652 35.3324 13 H Isotropic = 28.6066 Anisotropy = 6.7430 XX= 30.0754 YX= 0.1846 ZX= 4.0503 XY= -0.6540 YY= 28.3049 ZY= 1.7911 XZ= 3.8451 YZ= 1.9531 ZZ= 27.4394 Eigenvalues: 23.9519 28.7659 33.1019 14 H Isotropic = 28.6066 Anisotropy = 6.7430 XX= 30.0754 YX= 0.1846 ZX= -4.0503 XY= -0.6540 YY= 28.3049 ZY= -1.7911 XZ= -3.8451 YZ= -1.9531 ZZ= 27.4394 Eigenvalues: 23.9519 28.7659 33.1019 15 C Isotropic = 143.4966 Anisotropy = 32.2348 XX= 152.2850 YX= 18.6122 ZX= 0.0000 XY= 8.6553 YY= 150.3520 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 127.8527 Eigenvalues: 127.8527 137.6506 164.9865 16 C Isotropic = 155.0243 Anisotropy = 40.3620 XX= 123.4552 YX= 0.6954 ZX= 0.0000 XY= 13.5595 YY= 181.0636 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 160.5541 Eigenvalues: 122.5865 160.5541 181.9323 17 H Isotropic = 30.9859 Anisotropy = 6.8373 XX= 33.0044 YX= 1.0974 ZX= 0.0000 XY= 4.4404 YY= 32.5251 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 27.4280 Eigenvalues: 27.4280 29.9855 35.5440 18 H Isotropic = 27.5277 Anisotropy = 12.4441 XX= 22.9882 YX= 1.8486 ZX= 3.2550 XY= 2.0910 YY= 34.7852 ZY= -2.5656 XZ= 2.9308 YZ= -3.8831 ZZ= 24.8098 Eigenvalues: 19.8361 26.9232 35.8237 19 H Isotropic = 27.5277 Anisotropy = 12.4441 XX= 22.9882 YX= 1.8486 ZX= -3.2550 XY= 2.0910 YY= 34.7852 ZY= 2.5656 XZ= -2.9308 YZ= 3.8831 ZZ= 24.8098 Eigenvalues: 19.8361 26.9232 35.8237 20 H Isotropic = 28.6478 Anisotropy = 6.0549 XX= 30.0715 YX= 0.8128 ZX= -1.4767 XY= -0.6564 YY= 29.3865 ZY= -4.5814 XZ= -0.1532 YZ= -4.2223 ZZ= 26.4854 Eigenvalues: 23.2457 30.0133 32.6844 21 H Isotropic = 28.6478 Anisotropy = 6.0549 XX= 30.0715 YX= 0.8128 ZX= 1.4767 XY= -0.6564 YY= 29.3865 ZY= 4.5814 XZ= 0.1532 YZ= 4.2223 ZZ= 26.4854 Eigenvalues: 23.2457 30.0133 32.6844 22 O Isotropic = -163.0311 Anisotropy = 685.5250 XX= -365.1320 YX= -108.7791 ZX= 0.0000 XY= -135.9287 YY= -417.9469 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 293.9855 Eigenvalues: -516.7107 -266.3683 293.9855 23 H Isotropic = 26.8609 Anisotropy = 15.0568 XX= 21.9931 YX= 3.5542 ZX= -3.4105 XY= 2.9946 YY= 35.9517 ZY= 0.0367 XZ= -4.1723 YZ= -1.8514 ZZ= 22.6377 Eigenvalues: 18.3154 25.3685 36.8988 24 H Isotropic = 26.8609 Anisotropy = 15.0568 XX= 21.9931 YX= 3.5542 ZX= 3.4105 XY= 2.9946 YY= 35.9517 ZY= -0.0367 XZ= 4.1723 YZ= 1.8514 ZZ= 22.6377 Eigenvalues: 18.3154 25.3685 36.8988 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11350 -14.35320 -10.29147 -10.22697 -10.21835 Alpha occ. eigenvalues -- -10.18764 -10.18453 -10.17599 -10.16226 -0.99249 Alpha occ. eigenvalues -- -0.89020 -0.79546 -0.75385 -0.73052 -0.66695 Alpha occ. eigenvalues -- -0.63212 -0.57982 -0.53492 -0.51192 -0.47342 Alpha occ. eigenvalues -- -0.46819 -0.46163 -0.43707 -0.41535 -0.39971 Alpha occ. eigenvalues -- -0.38871 -0.38538 -0.37484 -0.37469 -0.35667 Alpha occ. eigenvalues -- -0.35003 -0.34754 -0.31099 -0.30080 -0.24201 Alpha occ. eigenvalues -- -0.22049 Alpha virt. eigenvalues -- 0.00941 0.06091 0.08370 0.11434 0.11466 Alpha virt. eigenvalues -- 0.12374 0.14345 0.14570 0.15995 0.16655 Alpha virt. eigenvalues -- 0.17059 0.17630 0.18361 0.19365 0.19921 Alpha virt. eigenvalues -- 0.20422 0.23196 0.24658 0.25317 0.26763 Alpha virt. eigenvalues -- 0.27217 0.32621 0.33157 0.35616 0.48125 Alpha virt. eigenvalues -- 0.50588 0.52213 0.52288 0.54128 0.55510 Alpha virt. eigenvalues -- 0.55892 0.59361 0.60093 0.60291 0.61801 Alpha virt. eigenvalues -- 0.63428 0.66957 0.67407 0.70305 0.72896 Alpha virt. eigenvalues -- 0.74399 0.76717 0.77706 0.80696 0.84071 Alpha virt. eigenvalues -- 0.86112 0.87661 0.88347 0.88541 0.89351 Alpha virt. eigenvalues -- 0.90592 0.90769 0.91555 0.92951 0.93902 Alpha virt. eigenvalues -- 0.95102 0.97324 0.98132 0.98232 1.01090 Alpha virt. eigenvalues -- 1.01904 1.02693 1.04616 1.07765 1.11304 Alpha virt. eigenvalues -- 1.15308 1.17675 1.28221 1.30639 1.37123 Alpha virt. eigenvalues -- 1.37853 1.39195 1.41153 1.42431 1.52004 Alpha virt. eigenvalues -- 1.56087 1.64527 1.66089 1.73333 1.75220 Alpha virt. eigenvalues -- 1.75885 1.78121 1.81185 1.82690 1.85764 Alpha virt. eigenvalues -- 1.87304 1.90005 1.91446 1.93241 1.96111 Alpha virt. eigenvalues -- 1.97172 1.99798 2.02886 2.04488 2.07631 Alpha virt. eigenvalues -- 2.11166 2.17133 2.19359 2.23466 2.26421 Alpha virt. eigenvalues -- 2.26463 2.26628 2.29682 2.31218 2.31778 Alpha virt. eigenvalues -- 2.31858 2.34281 2.37577 2.40517 2.43568 Alpha virt. eigenvalues -- 2.48250 2.57259 2.57339 2.60862 2.65816 Alpha virt. eigenvalues -- 2.69748 2.73745 2.86884 2.97535 3.03564 Alpha virt. eigenvalues -- 3.91516 3.99749 4.19057 4.20515 4.26162 Alpha virt. eigenvalues -- 4.36104 4.42403 4.54766 4.57648 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.391035 0.326270 -0.032318 -0.030276 -0.030276 0.294737 2 C 0.326270 5.075478 0.359701 0.378347 0.378347 -0.025402 3 H -0.032318 0.359701 0.607353 -0.031049 -0.031049 0.005157 4 H -0.030276 0.378347 -0.031049 0.547479 -0.023894 -0.004801 5 H -0.030276 0.378347 -0.031049 -0.023894 0.547479 -0.004801 6 C 0.294737 -0.025402 0.005157 -0.004801 -0.004801 4.457898 7 N -0.100544 0.003344 -0.000018 0.000096 0.000096 0.284356 8 C 0.004716 -0.000075 0.000000 -0.000004 -0.000004 -0.017745 9 C -0.000049 0.000000 0.000000 0.000000 0.000000 0.003512 10 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000027 11 H -0.000007 0.000000 0.000000 0.000000 0.000000 -0.000080 12 H -0.000007 0.000000 0.000000 0.000000 0.000000 -0.000080 13 H 0.000022 -0.000001 0.000000 0.000000 0.000000 -0.002410 14 H 0.000022 -0.000001 0.000000 0.000000 0.000000 -0.002410 15 C -0.001969 0.000040 -0.000011 -0.000016 -0.000016 -0.021931 16 C -0.077982 0.006651 0.000046 -0.000087 -0.000087 -0.012383 17 H 0.003907 -0.000262 0.000003 0.000004 0.000004 0.000924 18 H -0.037413 0.003281 0.000026 -0.000125 -0.000057 -0.001826 19 H -0.037413 0.003281 0.000026 -0.000057 -0.000125 -0.001826 20 H -0.000238 0.000012 0.000000 0.000000 -0.000001 -0.000072 21 H -0.000238 0.000012 0.000000 -0.000001 0.000000 -0.000072 22 O -0.080975 0.000404 0.000955 0.004408 0.004408 0.529049 23 H 0.399686 -0.038062 -0.002694 0.004602 -0.002821 -0.034165 24 H 0.399686 -0.038062 -0.002694 -0.002821 0.004602 -0.034165 7 8 9 10 11 12 1 C -0.100544 0.004716 -0.000049 0.000002 -0.000007 -0.000007 2 C 0.003344 -0.000075 0.000000 0.000000 0.000000 0.000000 3 H -0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000096 -0.000004 0.000000 0.000000 0.000000 0.000000 5 H 0.000096 -0.000004 0.000000 0.000000 0.000000 0.000000 6 C 0.284356 -0.017745 0.003512 -0.000027 -0.000080 -0.000080 7 N 7.078511 0.271863 -0.042808 0.003279 -0.002824 -0.002824 8 C 0.271863 4.831629 0.362822 -0.029064 -0.031218 -0.031218 9 C -0.042808 0.362822 5.108202 0.372291 0.374774 0.374774 10 H 0.003279 -0.029064 0.372291 0.553634 -0.026808 -0.026808 11 H -0.002824 -0.031218 0.374774 -0.026808 0.564526 -0.034010 12 H -0.002824 -0.031218 0.374774 -0.026808 -0.034010 0.564526 13 H -0.043589 0.381562 -0.038640 -0.001521 0.005238 -0.006022 14 H -0.043589 0.381562 -0.038640 -0.001521 -0.006022 0.005238 15 C 0.292792 -0.042525 -0.007071 0.000407 0.000911 0.000911 16 C -0.046059 0.004427 0.000460 -0.000015 0.000029 0.000029 17 H 0.003259 -0.000111 0.000020 0.000000 0.000006 0.000006 18 H 0.001230 -0.000068 -0.000007 0.000000 0.000008 -0.000006 19 H 0.001230 -0.000068 -0.000007 0.000000 -0.000006 0.000008 20 H -0.048731 -0.001365 -0.000691 0.000068 0.000440 -0.000055 21 H -0.048731 -0.001365 -0.000691 0.000068 -0.000055 0.000440 22 O -0.078062 0.009630 0.000371 0.000002 -0.000007 -0.000007 23 H 0.001953 -0.000133 -0.000001 0.000000 0.000001 -0.000001 24 H 0.001953 -0.000133 -0.000001 0.000000 -0.000001 0.000001 13 14 15 16 17 18 1 C 0.000022 0.000022 -0.001969 -0.077982 0.003907 -0.037413 2 C -0.000001 -0.000001 0.000040 0.006651 -0.000262 0.003281 3 H 0.000000 0.000000 -0.000011 0.000046 0.000003 0.000026 4 H 0.000000 0.000000 -0.000016 -0.000087 0.000004 -0.000125 5 H 0.000000 0.000000 -0.000016 -0.000087 0.000004 -0.000057 6 C -0.002410 -0.002410 -0.021931 -0.012383 0.000924 -0.001826 7 N -0.043589 -0.043589 0.292792 -0.046059 0.003259 0.001230 8 C 0.381562 0.381562 -0.042525 0.004427 -0.000111 -0.000068 9 C -0.038640 -0.038640 -0.007071 0.000460 0.000020 -0.000007 10 H -0.001521 -0.001521 0.000407 -0.000015 0.000000 0.000000 11 H 0.005238 -0.006022 0.000911 0.000029 0.000006 0.000008 12 H -0.006022 0.005238 0.000911 0.000029 0.000006 -0.000006 13 H 0.582941 -0.044675 0.002105 -0.000071 0.000002 0.000012 14 H -0.044675 0.582941 0.002105 -0.000071 0.000002 -0.000037 15 C 0.002105 0.002105 4.851216 0.363263 -0.016895 -0.036221 16 C -0.000071 -0.000071 0.363263 5.197245 0.344733 0.407436 17 H 0.000002 0.000002 -0.016895 0.344733 0.591205 -0.031144 18 H 0.000012 -0.000037 -0.036221 0.407436 -0.031144 0.617220 19 H -0.000037 0.000012 -0.036221 0.407436 -0.031144 -0.045184 20 H 0.001214 -0.000496 0.374719 -0.033647 -0.002973 0.006083 21 H -0.000496 0.001214 0.374719 -0.033647 -0.002973 -0.007593 22 O 0.003314 0.003314 0.002118 -0.000282 0.000001 -0.000143 23 H 0.000019 -0.000009 0.001510 -0.050716 0.002858 -0.005947 24 H -0.000009 0.000019 0.001510 -0.050716 0.002858 -0.019486 19 20 21 22 23 24 1 C -0.037413 -0.000238 -0.000238 -0.080975 0.399686 0.399686 2 C 0.003281 0.000012 0.000012 0.000404 -0.038062 -0.038062 3 H 0.000026 0.000000 0.000000 0.000955 -0.002694 -0.002694 4 H -0.000057 0.000000 -0.000001 0.004408 0.004602 -0.002821 5 H -0.000125 -0.000001 0.000000 0.004408 -0.002821 0.004602 6 C -0.001826 -0.000072 -0.000072 0.529049 -0.034165 -0.034165 7 N 0.001230 -0.048731 -0.048731 -0.078062 0.001953 0.001953 8 C -0.000068 -0.001365 -0.001365 0.009630 -0.000133 -0.000133 9 C -0.000007 -0.000691 -0.000691 0.000371 -0.000001 -0.000001 10 H 0.000000 0.000068 0.000068 0.000002 0.000000 0.000000 11 H -0.000006 0.000440 -0.000055 -0.000007 0.000001 -0.000001 12 H 0.000008 -0.000055 0.000440 -0.000007 -0.000001 0.000001 13 H -0.000037 0.001214 -0.000496 0.003314 0.000019 -0.000009 14 H 0.000012 -0.000496 0.001214 0.003314 -0.000009 0.000019 15 C -0.036221 0.374719 0.374719 0.002118 0.001510 0.001510 16 C 0.407436 -0.033647 -0.033647 -0.000282 -0.050716 -0.050716 17 H -0.031144 -0.002973 -0.002973 0.000001 0.002858 0.002858 18 H -0.045184 0.006083 -0.007593 -0.000143 -0.005947 -0.019486 19 H 0.617220 -0.007593 0.006083 -0.000143 -0.019486 -0.005947 20 H -0.007593 0.619398 -0.055329 -0.000035 0.000325 -0.000243 21 H 0.006083 -0.055329 0.619398 -0.000035 -0.000243 0.000325 22 O -0.000143 -0.000035 -0.000035 8.106659 0.001116 0.001116 23 H -0.019486 0.000325 -0.000243 0.001116 0.596008 -0.031961 24 H -0.005947 -0.000243 0.000325 0.001116 -0.031961 0.596008 Mulliken charges: 1 1 C -0.390377 2 C -0.433301 3 H 0.126568 4 H 0.158196 5 H 0.158196 6 C 0.588561 7 N -0.486181 8 C -0.093111 9 C -0.468620 10 H 0.156011 11 H 0.155106 12 H 0.155106 13 H 0.161043 14 H 0.161043 15 C -0.105449 16 C -0.425991 17 H 0.135708 18 H 0.149963 19 H 0.149963 20 H 0.149209 21 H 0.149209 22 O -0.507177 23 H 0.178162 24 H 0.178162 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034053 2 C 0.009660 6 C 0.588561 7 N -0.486181 8 C 0.228975 9 C -0.002397 15 C 0.192969 16 C 0.009642 22 O -0.507177 Electronic spatial extent (au): = 1575.6432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0729 Y= 3.0378 Z= 0.0000 Tot= 3.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.1748 YY= -60.5265 ZZ= -55.8734 XY= -5.5860 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3501 YY= -3.0016 ZZ= 1.6516 XY= -5.5860 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.6394 YYY= 11.0023 ZZZ= 0.0000 XYY= 3.0885 XXY= 7.4514 XXZ= 0.0000 XZZ= -0.9628 YZZ= -2.0147 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -792.7804 YYYY= -1248.1978 ZZZZ= -93.7879 XXXY= 164.4190 XXXZ= 0.0000 YYYX= 181.6385 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -339.6731 XXZZ= -147.7117 YYZZ= -211.1364 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 61.5422 N-N= 4.828146284661D+02 E-N=-1.907656738716D+03 KE= 4.016799326748D+02 Symmetry A' KE= 3.826421309971D+02 Symmetry A" KE= 1.903780167768D+01 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C7H15N1O1\AVANAARTSEN\25-Jan-2 019\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\N,N-Diethylpropanamide \\0,1\C\C,1,1.54\H,2,1.09,1,109.47122063\H,2,1.09,1,109.47122063,3,120 .,0\H,2,1.09,1,109.47122063,3,-120.,0\C,1,1.54,2,109.47122063,3,-180., 0\N,6,1.52,1,120.,2,180.,0\C,7,1.52,6,120.,1,-179.9999988,0\C,8,1.54,7 ,109.47122063,6,180.,0\H,9,1.09,8,109.47122063,7,179.9999988,0\H,9,1.0 9,8,109.47122063,7,-60.,0\H,9,1.09,8,109.47122063,7,60.,0\H,8,1.09,9,1 09.47122063,10,60.,0\H,8,1.09,9,109.47122063,10,-60.,0\C,7,1.52,8,120. ,9,-0.00000121,0\C,15,1.54,7,109.47122063,8,179.9999988,0\H,16,1.09,15 ,109.47122063,7,180.,0\H,16,1.09,15,109.47122063,7,-60.,0\H,16,1.09,15 ,109.47122063,7,60.,0\H,15,1.09,16,109.47122063,17,60.,0\H,15,1.09,16, 109.47122063,17,-60.,0\O,6,1.275,1,120.,2,0.,0\H,1,1.09,2,109.47122063 ,3,60.,0\H,1,1.09,2,109.47122063,3,-60.,0\\Version=EM64L-G09RevD.01\St ate=1-A'\HF=-405.6600507\RMSD=7.231e-09\Dipole=0.8155386,0.,-1.1951692 \Quadrupole=1.0037492,1.2278915,-2.2316407,0.,4.1530268,0.\PG=CS [SG(C 7H3N1O1),X(H12)]\\@ A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 10:45:40 2019.