Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324253/Gau-7499.inp" -scrdir="/scratch/webmo-13362/324253/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7500. 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; ----------------------- 2,6-Dimethylnaphthalene ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 C 7 B11 6 A10 5 D9 0 H 12 B12 7 A11 6 D10 0 H 12 B13 7 A12 6 D11 0 H 12 B14 7 A13 6 D12 0 H 6 B15 5 A14 4 D13 0 C 5 B16 6 A15 7 D14 0 C 2 B17 3 A16 4 D15 0 H 18 B18 2 A17 3 D16 0 H 17 B19 18 A18 2 D17 0 H 3 B20 4 A19 5 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.54 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.4245 B9 1.09 B10 1.09 B11 1.54 B12 1.09 B13 1.09359 B14 1.09359 B15 1.09 B16 1.4245 B17 1.4245 B18 1.09 B19 1.09 B20 1.09 B21 1.09 B22 1.09359 B23 1.09359 A1 119.99986 A2 119.99986 A3 120.00007 A4 120.00007 A5 119.99986 A6 120.00007 A7 120.00007 A8 120.00007 A9 119.99986 A10 119.99986 A11 109.47107 A12 109.30263 A13 109.30263 A14 120.00007 A15 119.99986 A16 120.00007 A17 120.00007 A18 120.00007 A19 120.00007 A20 109.47107 A21 109.30263 A22 109.30263 D1 -180. D2 0. D3 -180. D4 0. D5 0. D6 0. D7 180. D8 -180. D9 -180. D10 -180. D11 -60.07477 D12 60.07477 D13 -180. D14 -180. D15 0. D16 180. D17 180. D18 180. D19 -180. D20 -60.07477 D21 60.07477 2 tetrahedral angles replaced. 2 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 1.539997 3 6 0 1.233652 0.000000 2.252242 4 6 0 1.233652 0.000000 3.676739 5 6 0 0.000000 0.000000 4.388991 6 6 0 0.000000 0.000000 5.813488 7 6 0 1.233652 0.000000 6.525733 8 6 0 2.467305 0.000000 5.813482 9 6 0 2.467305 0.000000 4.388985 10 1 0 3.411272 0.000000 3.843983 11 1 0 3.411272 0.000000 6.358478 12 6 0 1.233652 0.000000 8.065730 13 1 0 2.261312 0.000000 8.429062 14 1 0 0.718760 0.894512 8.427225 15 1 0 0.718760 -0.894512 8.427225 16 1 0 -0.943967 0.000000 6.358489 17 6 0 -1.233652 0.000000 3.676745 18 6 0 -1.233652 0.000000 2.252248 19 1 0 -2.177619 0.000000 1.707252 20 1 0 -2.177619 0.000000 4.221746 21 1 0 2.177619 0.000000 1.707241 22 1 0 -1.027660 0.000000 -0.363333 23 1 0 0.514892 0.894512 -0.361496 24 1 0 0.514892 -0.894512 -0.361496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539997 0.000000 3 C 2.567974 1.424497 0.000000 4 C 3.878184 2.467299 1.424497 0.000000 5 C 4.388991 2.848994 2.467305 1.424500 0.000000 6 C 5.813488 4.273491 3.768868 2.467305 1.424497 7 C 6.641317 5.136094 4.273491 2.848994 2.467299 8 C 6.315391 4.934599 3.768862 2.467299 2.848994 9 C 5.034956 3.768862 2.467299 1.424497 2.467305 10 H 5.139356 4.116446 2.697344 2.184032 3.454534 11 H 7.215748 5.903773 4.647924 3.454526 3.938992 12 C 8.159528 6.641317 5.813488 4.388991 3.878184 13 H 8.727120 7.250708 6.261725 4.862166 4.629872 14 H 8.504992 6.982169 6.260646 4.861315 4.198108 15 H 8.504992 6.982169 6.260646 4.861315 4.198108 16 H 6.428176 4.910085 4.647934 3.454534 2.184032 17 C 3.878189 2.467305 2.849000 2.467305 1.424497 18 C 2.567980 1.424500 2.467305 2.848994 2.467299 19 H 2.767080 2.184033 3.454532 3.938992 3.454526 20 H 4.750281 3.454534 3.939000 3.454534 2.184032 21 H 2.767074 2.184032 1.090000 2.184032 3.454534 22 H 1.089998 2.163041 3.457567 4.629872 4.862166 23 H 1.093593 2.163548 2.854539 4.198108 4.861315 24 H 1.093593 2.163548 2.854539 4.198108 4.861315 6 7 8 9 10 6 C 0.000000 7 C 1.424497 0.000000 8 C 2.467305 1.424500 0.000000 9 C 2.849000 2.467305 1.424497 0.000000 10 H 3.939000 3.454534 2.184032 1.090000 0.000000 11 H 3.454532 2.184033 1.089998 2.184028 2.514495 12 C 2.567974 1.539997 2.567980 3.878189 4.750281 13 H 3.457567 2.163041 2.623680 4.045326 4.727088 14 H 2.854539 2.163548 3.269437 4.490540 5.390350 15 H 2.854539 2.163548 3.269437 4.490540 5.390350 16 H 1.090000 2.184032 3.454534 3.939000 5.029000 17 C 2.467299 3.768862 4.273491 3.768868 4.647934 18 C 3.768862 4.934599 5.136094 4.273491 4.910085 19 H 4.647924 5.903773 6.199713 5.363489 5.983421 20 H 2.697344 4.116446 4.910085 4.647934 5.601643 21 H 4.647934 4.910085 4.116446 2.697344 2.467299 22 H 6.261725 7.250708 7.097028 5.899093 6.116014 23 H 6.260646 6.982169 6.537768 5.213361 5.184132 24 H 6.260646 6.982169 6.537768 5.213361 5.184132 11 12 13 14 15 11 H 0.000000 12 C 2.767080 0.000000 13 H 2.368486 1.089998 0.000000 14 H 3.511337 1.093593 1.783150 0.000000 15 H 3.511337 1.093593 1.783150 1.789025 0.000000 16 H 4.355239 2.767074 3.815900 2.800801 2.800801 17 C 5.363489 5.034956 5.899093 5.213361 5.213361 18 C 6.199713 6.315391 7.097028 6.537768 6.537768 19 H 7.271149 7.215748 8.055238 7.372056 7.372056 20 H 5.983421 5.139356 6.116014 5.184132 5.184132 21 H 4.812058 6.428176 6.722343 6.934451 6.934451 22 H 8.055238 8.727120 9.387415 9.006889 9.006889 23 H 7.372056 8.504992 9.006889 8.791085 8.971276 24 H 7.372056 8.504992 9.006889 8.971276 8.791085 16 17 18 19 20 16 H 0.000000 17 C 2.697344 0.000000 18 C 4.116446 1.424497 0.000000 19 H 4.812058 2.184028 1.089998 0.000000 20 H 2.467299 1.090000 2.184032 2.514495 0.000000 21 H 5.601643 3.939000 3.454534 4.355239 5.029000 22 H 6.722343 4.045326 2.623680 2.368486 4.727088 23 H 6.934451 4.490540 3.269437 3.511337 5.390350 24 H 6.934451 4.490540 3.269437 3.511337 5.390350 21 22 23 24 21 H 0.000000 22 H 3.815900 0.000000 23 H 2.800801 1.783150 0.000000 24 H 2.800801 1.783150 1.789025 0.000000 Stoichiometry C12H12 Framework group C2H[SGH(C12H8),X(H4)] Deg. of freedom 22 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 0.616826 -4.032865 0.000000 2 6 0 0.616826 -2.492868 0.000000 3 6 0 -0.616826 -1.780623 0.000000 4 6 0 -0.616826 -0.356126 0.000000 5 6 0 0.616826 0.356126 0.000000 6 6 0 0.616826 1.780623 0.000000 7 6 0 -0.616826 2.492868 0.000000 8 6 0 -1.850478 1.780617 0.000000 9 6 0 -1.850478 0.356120 0.000000 10 1 0 -2.794445 -0.188881 0.000000 11 1 0 -2.794445 2.325613 0.000000 12 6 0 -0.616826 4.032865 0.000000 13 1 0 -1.644486 4.396198 0.000000 14 1 0 -0.101934 4.394361 0.894512 15 1 0 -0.101934 4.394361 -0.894512 16 1 0 1.560793 2.325624 0.000000 17 6 0 1.850478 -0.356120 0.000000 18 6 0 1.850478 -1.780617 0.000000 19 1 0 2.794445 -2.325613 0.000000 20 1 0 2.794445 0.188881 0.000000 21 1 0 -1.560793 -2.325624 0.000000 22 1 0 1.644486 -4.396198 0.000000 23 1 0 0.101934 -4.394361 0.894512 24 1 0 0.101934 -4.394361 -0.894512 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5892327 0.5675386 0.4682867 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of AG symmetry. There are 26 symmetry adapted cartesian basis functions of BG symmetry. There are 26 symmetry adapted cartesian basis functions of AU symmetry. There are 76 symmetry adapted cartesian basis functions of BU symmetry. There are 76 symmetry adapted basis functions of AG symmetry. There are 26 symmetry adapted basis functions of BG symmetry. There are 26 symmetry adapted basis functions of AU symmetry. There are 76 symmetry adapted basis functions of BU symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 621.4624071545 Hartrees. NAtoms= 24 NActive= 24 NUniq= 11 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= 204 RedAO= T EigKep= 3.28D-04 NBF= 76 26 26 76 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 76 26 26 76 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BG) (AU) (AU) Virtual (BG) (BG) (AU) (AU) (AG) (BU) (BU) (BG) (AG) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (AG) (BG) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (AU) (BG) (BU) (AG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (BU) (BG) (AU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (AG) (BG) (AU) (BG) (AG) (AU) (BG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AU) (BG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (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) = -464.518034813 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0111 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 204 NBasis= 204 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 204 NOA= 42 NOB= 42 NVA= 162 NVB= 162 **** Warning!!: The largest alpha MO coefficient is 0.10883717D+02 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= 2.27D-13 3.33D-08 XBig12= 2.63D+01 1.32D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.27D-13 3.33D-08 XBig12= 3.80D-02 1.02D-01. 3 vectors produced by pass 2 Test12= 2.27D-13 3.33D-08 XBig12= 1.59D-04 5.39D-03. 3 vectors produced by pass 3 Test12= 2.27D-13 3.33D-08 XBig12= 2.34D-07 1.38D-04. 3 vectors produced by pass 4 Test12= 2.27D-13 3.33D-08 XBig12= 4.17D-10 6.58D-06. 3 vectors produced by pass 5 Test12= 2.27D-13 3.33D-08 XBig12= 9.51D-13 2.96D-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 = 166.1863 Anisotropy = 35.7033 XX= 163.5456 YX= 0.1299 ZX= 0.0000 XY= -5.3223 YY= 189.7336 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 145.2797 Eigenvalues: 145.2797 163.2907 189.9885 2 C Isotropic = 53.5691 Anisotropy = 176.2058 XX= 23.5491 YX= -13.3400 ZX= 0.0000 XY= -11.1653 YY= -33.8815 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 171.0396 Eigenvalues: -36.3863 26.0539 171.0396 3 C Isotropic = 62.8353 Anisotropy = 135.7720 XX= 11.5859 YX= -47.5662 ZX= 0.0000 XY= -41.9561 YY= 23.5700 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 153.3500 Eigenvalues: -27.5825 62.7384 153.3500 4 C Isotropic = 64.6487 Anisotropy = 194.6564 XX= -5.4046 YX= -6.8889 ZX= 0.0000 XY= -7.5993 YY= 4.9310 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 194.4196 Eigenvalues: -9.1353 8.6617 194.4196 5 C Isotropic = 64.6487 Anisotropy = 194.6564 XX= -5.4046 YX= -6.8889 ZX= 0.0000 XY= -7.5993 YY= 4.9310 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 194.4196 Eigenvalues: -9.1353 8.6617 194.4196 6 C Isotropic = 62.8353 Anisotropy = 135.7720 XX= 11.5859 YX= -47.5662 ZX= 0.0000 XY= -41.9561 YY= 23.5700 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 153.3500 Eigenvalues: -27.5825 62.7384 153.3500 7 C Isotropic = 53.5691 Anisotropy = 176.2058 XX= 23.5491 YX= -13.3400 ZX= 0.0000 XY= -11.1653 YY= -33.8815 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 171.0396 Eigenvalues: -36.3863 26.0539 171.0396 8 C Isotropic = 61.8392 Anisotropy = 146.4551 XX= -21.1421 YX= 36.1170 ZX= 0.0000 XY= 29.9806 YY= 47.1838 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 159.4759 Eigenvalues: -34.5115 60.5532 159.4759 9 C Isotropic = 61.8682 Anisotropy = 145.4037 XX= -20.5307 YX= -30.0747 ZX= 0.0000 XY= -23.5124 YY= 47.3313 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 158.8040 Eigenvalues: -29.8340 56.6346 158.8040 10 H Isotropic = 24.3944 Anisotropy = 7.5366 XX= 24.8432 YX= -1.9079 ZX= 0.0000 XY= -1.8440 YY= 28.6496 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.6903 Eigenvalues: 19.6903 24.0740 29.4188 11 H Isotropic = 24.6690 Anisotropy = 7.0181 XX= 24.9099 YX= 2.0181 ZX= 0.0000 XY= 1.8855 YY= 28.4893 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.6077 Eigenvalues: 20.6077 24.0515 29.3477 12 C Isotropic = 166.1863 Anisotropy = 35.7033 XX= 163.5456 YX= 0.1299 ZX= 0.0000 XY= -5.3223 YY= 189.7336 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 145.2797 Eigenvalues: 145.2797 163.2907 189.9885 13 H Isotropic = 30.3435 Anisotropy = 7.1975 XX= 33.6057 YX= -0.8953 ZX= 0.0000 XY= -3.3871 YY= 32.1573 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 25.2676 Eigenvalues: 25.2676 30.6211 35.1419 14 H Isotropic = 29.4893 Anisotropy = 7.7922 XX= 28.8015 YX= 0.1782 ZX= 2.3702 XY= 1.2390 YY= 31.5405 ZY= 3.0511 XZ= 2.9362 YZ= 4.4083 ZZ= 28.1260 Eigenvalues: 24.7748 29.0091 34.6841 15 H Isotropic = 29.4893 Anisotropy = 7.7922 XX= 28.8015 YX= 0.1782 ZX= -2.3702 XY= 1.2390 YY= 31.5405 ZY= -3.0511 XZ= -2.9362 YZ= -4.4083 ZZ= 28.1260 Eigenvalues: 24.7748 29.0091 34.6841 16 H Isotropic = 24.3920 Anisotropy = 9.3488 XX= 25.2972 YX= -3.1034 ZX= 0.0000 XY= -3.8182 YY= 28.3764 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.5026 Eigenvalues: 19.5026 23.0490 30.6246 17 C Isotropic = 61.8682 Anisotropy = 145.4037 XX= -20.5307 YX= -30.0747 ZX= 0.0000 XY= -23.5124 YY= 47.3313 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 158.8040 Eigenvalues: -29.8340 56.6346 158.8040 18 C Isotropic = 61.8392 Anisotropy = 146.4551 XX= -21.1421 YX= 36.1170 ZX= 0.0000 XY= 29.9806 YY= 47.1838 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 159.4759 Eigenvalues: -34.5115 60.5532 159.4759 19 H Isotropic = 24.6690 Anisotropy = 7.0181 XX= 24.9099 YX= 2.0181 ZX= 0.0000 XY= 1.8855 YY= 28.4893 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.6077 Eigenvalues: 20.6077 24.0515 29.3477 20 H Isotropic = 24.3944 Anisotropy = 7.5366 XX= 24.8432 YX= -1.9079 ZX= 0.0000 XY= -1.8440 YY= 28.6496 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.6903 Eigenvalues: 19.6903 24.0740 29.4188 21 H Isotropic = 24.3920 Anisotropy = 9.3488 XX= 25.2972 YX= -3.1034 ZX= 0.0000 XY= -3.8182 YY= 28.3764 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.5026 Eigenvalues: 19.5026 23.0490 30.6246 22 H Isotropic = 30.3435 Anisotropy = 7.1975 XX= 33.6057 YX= -0.8953 ZX= 0.0000 XY= -3.3871 YY= 32.1573 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 25.2676 Eigenvalues: 25.2676 30.6211 35.1419 23 H Isotropic = 29.4893 Anisotropy = 7.7922 XX= 28.8015 YX= 0.1782 ZX= -2.3702 XY= 1.2390 YY= 31.5405 ZY= -3.0511 XZ= -2.9362 YZ= -4.4083 ZZ= 28.1260 Eigenvalues: 24.7748 29.0091 34.6841 24 H Isotropic = 29.4893 Anisotropy = 7.7922 XX= 28.8015 YX= 0.1782 ZX= 2.3702 XY= 1.2390 YY= 31.5405 ZY= 3.0511 XZ= 2.9362 YZ= 4.4083 ZZ= 28.1260 Eigenvalues: 24.7748 29.0091 34.6841 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) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (BG) (AU) (AU) Virtual (BG) (BG) (AU) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (AG) (BG) (AG) (BU) (AU) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BU) (BG) (AG) (AG) (AU) (BG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (BG) (AU) (BU) (AU) (BG) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (BG) (AU) (BU) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19834 -10.19833 -10.19280 -10.19236 -10.19035 Alpha occ. eigenvalues -- -10.19035 -10.18981 -10.18981 -10.18635 -10.18635 Alpha occ. eigenvalues -- -10.18184 -10.18184 -0.85969 -0.81217 -0.76313 Alpha occ. eigenvalues -- -0.76180 -0.70892 -0.70273 -0.65336 -0.61423 Alpha occ. eigenvalues -- -0.59108 -0.56875 -0.49850 -0.49281 -0.46732 Alpha occ. eigenvalues -- -0.44495 -0.42289 -0.42288 -0.41892 -0.41653 Alpha occ. eigenvalues -- -0.40764 -0.38654 -0.38358 -0.36857 -0.36579 Alpha occ. eigenvalues -- -0.35079 -0.33002 -0.31982 -0.30041 -0.27049 Alpha occ. eigenvalues -- -0.23067 -0.19671 Alpha virt. eigenvalues -- -0.04042 0.00298 0.02954 0.09372 0.10280 Alpha virt. eigenvalues -- 0.10746 0.11994 0.12596 0.14423 0.15653 Alpha virt. eigenvalues -- 0.16344 0.16669 0.18202 0.18414 0.18939 Alpha virt. eigenvalues -- 0.19826 0.21734 0.22217 0.23169 0.28065 Alpha virt. eigenvalues -- 0.28780 0.31541 0.31576 0.33161 0.35812 Alpha virt. eigenvalues -- 0.37961 0.45826 0.46539 0.48648 0.51726 Alpha virt. eigenvalues -- 0.51862 0.53210 0.53212 0.54658 0.54789 Alpha virt. eigenvalues -- 0.56015 0.56736 0.57303 0.59672 0.59764 Alpha virt. eigenvalues -- 0.60055 0.61541 0.61615 0.61747 0.63727 Alpha virt. eigenvalues -- 0.64754 0.66976 0.68937 0.70149 0.70176 Alpha virt. eigenvalues -- 0.72184 0.74548 0.74938 0.76168 0.78220 Alpha virt. eigenvalues -- 0.81742 0.82634 0.84390 0.84839 0.85427 Alpha virt. eigenvalues -- 0.86756 0.88744 0.88852 0.89176 0.91722 Alpha virt. eigenvalues -- 0.91797 0.93764 0.94309 0.95512 0.95676 Alpha virt. eigenvalues -- 0.97000 1.02412 1.03620 1.05465 1.08899 Alpha virt. eigenvalues -- 1.12132 1.12506 1.15343 1.19755 1.21097 Alpha virt. eigenvalues -- 1.24870 1.25229 1.26604 1.29968 1.36115 Alpha virt. eigenvalues -- 1.39130 1.39702 1.40513 1.43023 1.44259 Alpha virt. eigenvalues -- 1.46419 1.49138 1.49147 1.49490 1.50052 Alpha virt. eigenvalues -- 1.51666 1.52785 1.74242 1.76608 1.79140 Alpha virt. eigenvalues -- 1.83474 1.84574 1.85133 1.87190 1.88282 Alpha virt. eigenvalues -- 1.88551 1.90379 1.91032 1.91791 1.94326 Alpha virt. eigenvalues -- 1.95274 1.96058 2.00189 2.01383 2.02376 Alpha virt. eigenvalues -- 2.08329 2.12174 2.14105 2.15007 2.18695 Alpha virt. eigenvalues -- 2.19141 2.26766 2.26974 2.29916 2.30359 Alpha virt. eigenvalues -- 2.31473 2.31610 2.31652 2.31669 2.33634 Alpha virt. eigenvalues -- 2.35142 2.35544 2.41277 2.46412 2.58667 Alpha virt. eigenvalues -- 2.60828 2.62689 2.65209 2.70286 2.71509 Alpha virt. eigenvalues -- 2.77999 2.79301 2.80273 2.84830 2.88115 Alpha virt. eigenvalues -- 2.91929 2.96922 3.07537 3.33521 3.41888 Alpha virt. eigenvalues -- 4.06610 4.08029 4.11664 4.12577 4.14083 Alpha virt. eigenvalues -- 4.21742 4.26277 4.29337 4.41076 4.41082 Alpha virt. eigenvalues -- 4.55886 4.80411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.190498 0.342482 -0.057623 0.003944 0.000667 0.000000 2 C 0.342482 4.702376 0.508773 -0.004233 -0.026416 -0.000253 3 C -0.057623 0.508773 5.205707 0.433402 -0.037315 0.013300 4 C 0.003944 -0.004233 0.433402 4.693331 0.487260 -0.037315 5 C 0.000667 -0.026416 -0.037315 0.487260 4.693331 0.433402 6 C 0.000000 -0.000253 0.013300 -0.037315 0.433402 5.205707 7 C 0.000000 0.000017 -0.000253 -0.026416 -0.004233 0.508773 8 C 0.000002 -0.000231 0.006877 -0.014775 -0.036721 -0.025028 9 C -0.000201 0.006080 -0.082017 0.450745 -0.027755 -0.066878 10 H -0.000008 0.000142 -0.007755 -0.038952 0.004061 0.000714 11 H 0.000000 0.000002 -0.000163 0.002444 0.000638 0.005038 12 C 0.000000 0.000000 0.000000 0.000667 0.003944 -0.057623 13 H 0.000000 0.000000 0.000000 -0.000023 -0.000070 0.003274 14 H 0.000000 0.000000 0.000000 0.000021 -0.000065 -0.003088 15 H 0.000000 0.000000 0.000000 0.000021 -0.000065 -0.003088 16 H 0.000000 0.000012 -0.000160 0.004266 -0.041028 0.353463 17 C 0.006281 -0.019416 -0.066878 -0.027755 0.450745 -0.082017 18 C -0.050144 0.516307 -0.025028 -0.036721 -0.014775 0.006877 19 H -0.009220 -0.038200 0.005038 0.000638 0.002444 -0.000163 20 H -0.000165 0.003183 0.000714 0.004061 -0.038952 -0.007755 21 H -0.006235 -0.047368 0.353463 -0.041028 0.004266 -0.000160 22 H 0.366356 -0.030575 0.003274 -0.000070 -0.000023 0.000000 23 H 0.365981 -0.027678 -0.003088 -0.000065 0.000021 0.000000 24 H 0.365981 -0.027678 -0.003088 -0.000065 0.000021 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000002 -0.000201 -0.000008 0.000000 0.000000 2 C 0.000017 -0.000231 0.006080 0.000142 0.000002 0.000000 3 C -0.000253 0.006877 -0.082017 -0.007755 -0.000163 0.000000 4 C -0.026416 -0.014775 0.450745 -0.038952 0.002444 0.000667 5 C -0.004233 -0.036721 -0.027755 0.004061 0.000638 0.003944 6 C 0.508773 -0.025028 -0.066878 0.000714 0.005038 -0.057623 7 C 4.702376 0.516307 -0.019416 0.003183 -0.038200 0.342482 8 C 0.516307 4.986760 0.485368 -0.039616 0.351042 -0.050144 9 C -0.019416 0.485368 5.131186 0.350624 -0.038890 0.006281 10 H 0.003183 -0.039616 0.350624 0.595603 -0.003781 -0.000165 11 H -0.038200 0.351042 -0.038890 -0.003781 0.599215 -0.009220 12 C 0.342482 -0.050144 0.006281 -0.000165 -0.009220 5.190498 13 H -0.030575 -0.002976 0.000172 -0.000005 0.006848 0.366356 14 H -0.027678 0.000954 -0.000179 0.000003 0.000127 0.365981 15 H -0.027678 0.000954 -0.000179 0.000003 0.000127 0.365981 16 H -0.047368 0.004688 0.000298 0.000018 -0.000151 -0.006235 17 C 0.006080 -0.000075 0.012867 -0.000169 0.000009 -0.000201 18 C -0.000231 0.000020 -0.000075 0.000012 0.000000 0.000002 19 H 0.000002 0.000000 0.000009 0.000000 0.000000 0.000000 20 H 0.000142 0.000012 -0.000169 0.000002 0.000000 -0.000008 21 H 0.000012 0.000157 -0.007347 0.006246 -0.000009 0.000000 22 H 0.000000 0.000000 0.000003 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000005 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000005 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.006281 -0.050144 2 C 0.000000 0.000000 0.000000 0.000012 -0.019416 0.516307 3 C 0.000000 0.000000 0.000000 -0.000160 -0.066878 -0.025028 4 C -0.000023 0.000021 0.000021 0.004266 -0.027755 -0.036721 5 C -0.000070 -0.000065 -0.000065 -0.041028 0.450745 -0.014775 6 C 0.003274 -0.003088 -0.003088 0.353463 -0.082017 0.006877 7 C -0.030575 -0.027678 -0.027678 -0.047368 0.006080 -0.000231 8 C -0.002976 0.000954 0.000954 0.004688 -0.000075 0.000020 9 C 0.000172 -0.000179 -0.000179 0.000298 0.012867 -0.000075 10 H -0.000005 0.000003 0.000003 0.000018 -0.000169 0.000012 11 H 0.006848 0.000127 0.000127 -0.000151 0.000009 0.000000 12 C 0.366356 0.365981 0.365981 -0.006235 -0.000201 0.000002 13 H 0.556912 -0.026615 -0.026615 -0.000004 0.000003 0.000000 14 H -0.026615 0.553460 -0.028978 0.001929 0.000005 0.000000 15 H -0.026615 -0.028978 0.553460 0.001929 0.000005 0.000000 16 H -0.000004 0.001929 0.001929 0.605034 -0.007347 0.000157 17 C 0.000003 0.000005 0.000005 -0.007347 5.131186 0.485368 18 C 0.000000 0.000000 0.000000 0.000157 0.485368 4.986760 19 H 0.000000 0.000000 0.000000 -0.000009 -0.038890 0.351042 20 H 0.000000 0.000000 0.000000 0.006246 0.350624 -0.039616 21 H 0.000000 0.000000 0.000000 0.000002 0.000298 0.004688 22 H 0.000000 0.000000 0.000000 0.000000 0.000172 -0.002976 23 H 0.000000 0.000000 0.000000 0.000000 -0.000179 0.000954 24 H 0.000000 0.000000 0.000000 0.000000 -0.000179 0.000954 19 20 21 22 23 24 1 C -0.009220 -0.000165 -0.006235 0.366356 0.365981 0.365981 2 C -0.038200 0.003183 -0.047368 -0.030575 -0.027678 -0.027678 3 C 0.005038 0.000714 0.353463 0.003274 -0.003088 -0.003088 4 C 0.000638 0.004061 -0.041028 -0.000070 -0.000065 -0.000065 5 C 0.002444 -0.038952 0.004266 -0.000023 0.000021 0.000021 6 C -0.000163 -0.007755 -0.000160 0.000000 0.000000 0.000000 7 C 0.000002 0.000142 0.000012 0.000000 0.000000 0.000000 8 C 0.000000 0.000012 0.000157 0.000000 0.000000 0.000000 9 C 0.000009 -0.000169 -0.007347 0.000003 0.000005 0.000005 10 H 0.000000 0.000002 0.006246 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 -0.000009 0.000000 0.000000 0.000000 12 C 0.000000 -0.000008 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 -0.000009 0.006246 0.000002 0.000000 0.000000 0.000000 17 C -0.038890 0.350624 0.000298 0.000172 -0.000179 -0.000179 18 C 0.351042 -0.039616 0.004688 -0.002976 0.000954 0.000954 19 H 0.599215 -0.003781 -0.000151 0.006848 0.000127 0.000127 20 H -0.003781 0.595603 0.000018 -0.000005 0.000003 0.000003 21 H -0.000151 0.000018 0.605034 -0.000004 0.001929 0.001929 22 H 0.006848 -0.000005 -0.000004 0.556912 -0.026615 -0.026615 23 H 0.000127 0.000003 0.001929 -0.026615 0.553460 -0.028978 24 H 0.000127 0.000003 0.001929 -0.026615 -0.028978 0.553460 Mulliken charges: 1 1 C -0.518595 2 C 0.142673 3 C -0.247180 4 C 0.146618 5 C 0.146618 6 C -0.247180 7 C 0.142673 8 C -0.183572 9 C -0.200535 10 H 0.129840 11 H 0.124923 12 C -0.518595 13 H 0.153320 14 H 0.164123 15 H 0.164123 16 H 0.124261 17 C -0.200535 18 C -0.183572 19 H 0.124923 20 H 0.129840 21 H 0.124261 22 H 0.153320 23 H 0.164123 24 H 0.164123 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037029 2 C 0.142673 3 C -0.122919 4 C 0.146618 5 C 0.146618 6 C -0.122919 7 C 0.142673 8 C -0.058649 9 C -0.070695 12 C -0.037029 17 C -0.070695 18 C -0.058649 Electronic spatial extent (au): = 2405.5829 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= -64.2701 YY= -62.2575 ZZ= -74.9607 XY= -0.0645 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8927 YY= 4.9053 ZZ= -7.7979 XY= -0.0645 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= -704.4439 YYYY= -2396.8426 ZZZZ= -91.3111 XXXY= 231.9932 XXXZ= 0.0000 YYYX= 235.0772 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -503.0537 XXZZ= -156.6632 YYZZ= -428.9376 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 91.9608 N-N= 6.214624071545D+02 E-N=-2.317317127036D+03 KE= 4.594009072749D+02 Symmetry AG KE= 2.241662315560D+02 Symmetry BG KE= 6.093402985257D+00 Symmetry AU KE= 8.454480809934D+00 Symmetry BU KE= 2.206867919237D+02 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C12H12\AVANAARTSEN\25-Jan-2019 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\2,6-Dimethylnaphthalene\\ 0,1\C\C,1,1.539996715\C,2,1.424496962,1,119.9998589\C,3,1.424496961,2, 119.9998589,1,-180.,0\C,4,1.4245,3,120.0000706,2,0.,0\C,5,1.424496961, 4,120.0000706,3,-180.,0\C,6,1.424496962,5,119.9998589,4,0.,0\C,7,1.424 5,6,120.0000706,5,0.00000085,0\C,4,1.424496962,5,120.0000706,6,0.,0\H, 9,1.09,4,120.0000706,5,180.,0\H,8,1.089997675,9,119.9998589,4,-179.999 9988,0\C,7,1.539996715,6,119.9998589,5,-179.9999991,0\H,12,1.089998209 ,7,109.47122063,6,-179.9999991,0\H,12,1.093592815,7,109.3026347,6,-60. 07476537,0\H,12,1.093592815,7,109.3026347,6,60.07476537,0\H,6,1.09,5,1 20.0000706,4,-180.,0\C,5,1.424496962,6,119.9998589,7,-179.9999991,0\C, 2,1.4245,3,120.0000706,4,0.,0\H,18,1.089997675,2,120.0000706,3,180.,0\ H,17,1.09,18,120.0000706,2,180.,0\H,3,1.09,4,120.0000706,5,180.,0\H,1, 1.089998209,2,109.47122063,3,-179.9999991,0\H,1,1.093592815,2,109.3026 347,3,-60.07476537,0\H,1,1.093592815,2,109.3026347,3,60.07476537,0\\Ve rsion=EM64L-G09RevD.01\State=1-AG\HF=-464.5180348\RMSD=4.731e-09\Dipol e=0.,0.,0.\Quadrupole=2.1506262,-5.7975692,3.646943,0.,0.0479711,0.\PG =C02H [SGH(C12H8),X(H4)]\\@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 1 minutes 41.6 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 10:49:24 2019.