Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124601/Gau-2031.inp" -scrdir="/scratch/webmo-13362/124601/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2032. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; ------------- 1.Naphthalene ------------- 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 C 9 B9 8 A8 5 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 10 B12 9 A11 8 D10 0 H 9 B13 8 A12 5 D11 0 H 8 B14 5 A13 6 D12 0 H 3 B15 4 A14 5 D13 0 H 2 B16 1 A15 6 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.41238 B2 1.37156 B3 1.41714 B4 1.42929 B5 1.37156 B6 1.08447 B7 1.41714 B8 1.37156 B9 1.41238 B10 1.37156 B11 1.08447 B12 1.08355 B13 1.08355 B14 1.08447 B15 1.08447 B16 1.08355 B17 1.08355 A1 120.29943 A2 120.86321 A3 118.83736 A4 120.29943 A5 120.30973 A6 122.32527 A7 120.86321 A8 120.29943 A9 120.29943 A10 120.30973 A11 119.64861 A12 120.05196 A13 118.82706 A14 118.82706 A15 119.64861 A16 119.64861 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 0. D8 0. D9 180. D10 180. D11 180. D12 0. D13 180. D14 180. D15 180. 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 1.412380 3 6 0 1.184202 0.000000 2.104356 4 6 0 2.425602 0.000000 1.420836 5 6 0 2.425602 0.000000 -0.008456 6 6 0 1.184202 0.000000 -0.691976 7 1 0 1.184397 0.000000 -1.776445 8 6 0 3.667002 0.000000 -0.691976 9 6 0 4.851204 0.000000 0.000000 10 6 0 4.851204 0.000000 1.412380 11 6 0 3.667002 0.000000 2.104356 12 1 0 3.666807 0.000000 3.188825 13 1 0 5.792891 0.000000 1.948390 14 1 0 5.792891 0.000000 -0.536010 15 1 0 3.666807 0.000000 -1.776445 16 1 0 1.184397 0.000000 3.188825 17 1 0 -0.941687 0.000000 1.948390 18 1 0 -0.941687 0.000000 -0.536010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412380 0.000000 3 C 2.414674 1.371556 0.000000 4 C 2.811107 2.425617 1.417136 0.000000 5 C 2.425617 2.811107 2.450520 1.429292 0.000000 6 C 1.371556 2.414674 2.796332 2.450520 1.417136 7 H 2.135077 3.401676 3.880801 3.429752 2.160179 8 C 3.731720 4.227909 3.739488 2.450520 1.417136 9 C 4.851204 5.052623 4.227909 2.811107 2.425617 10 C 5.052623 4.851204 3.731720 2.425617 2.811107 11 C 4.227909 3.731720 2.482800 1.417136 2.450520 12 H 4.859432 4.074461 2.709133 2.160179 3.429752 13 H 6.111776 5.817636 4.611327 3.408364 3.894596 14 H 5.817636 6.111776 5.311454 3.894596 3.408364 15 H 4.074461 4.859432 4.606945 3.429752 2.160179 16 H 3.401676 2.135077 1.084469 2.160179 3.429752 17 H 2.164024 1.083550 2.131603 3.408364 3.894596 18 H 1.083550 2.164024 3.389828 3.894596 3.408364 6 7 8 9 10 6 C 0.000000 7 H 1.084469 0.000000 8 C 2.482800 2.709133 0.000000 9 C 3.731720 4.074461 1.371556 0.000000 10 C 4.227909 4.859432 2.414674 1.412380 0.000000 11 C 3.739488 4.606945 2.796332 2.414674 1.371556 12 H 4.606945 5.551240 3.880801 3.401676 2.135077 13 H 5.311454 5.925590 3.389828 2.164024 1.083550 14 H 4.611327 4.772515 2.131603 1.083550 2.164024 15 H 2.709133 2.482410 1.084469 2.135077 3.401676 16 H 3.880801 4.965270 4.606945 4.859432 4.074461 17 H 3.389828 4.288896 5.311454 6.111776 5.817636 18 H 2.131603 2.461486 4.611327 5.817636 6.111776 11 12 13 14 15 11 C 0.000000 12 H 1.084469 0.000000 13 H 2.131603 2.461486 0.000000 14 H 3.389828 4.288896 2.484400 0.000000 15 H 3.880801 4.965270 4.288896 2.461486 0.000000 16 H 2.709133 2.482410 4.772515 5.925590 5.551240 17 H 4.611327 4.772515 6.734578 7.178216 5.925590 18 H 5.311454 5.925590 7.178216 6.734578 4.772515 16 17 18 16 H 0.000000 17 H 2.461486 0.000000 18 H 4.288896 2.484400 0.000000 Stoichiometry C10H8 Framework group D2H[C2"(C.C),SG(C8H8)] Deg. of freedom 9 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.425602 0.706190 2 6 0 0.000000 2.425602 -0.706190 3 6 0 0.000000 1.241400 -1.398166 4 6 0 0.000000 0.000000 -0.714646 5 6 0 0.000000 0.000000 0.714646 6 6 0 0.000000 1.241400 1.398166 7 1 0 0.000000 1.241205 2.482635 8 6 0 0.000000 -1.241400 1.398166 9 6 0 0.000000 -2.425602 0.706190 10 6 0 0.000000 -2.425602 -0.706190 11 6 0 0.000000 -1.241400 -1.398166 12 1 0 0.000000 -1.241205 -2.482635 13 1 0 0.000000 -3.367289 -1.242200 14 1 0 0.000000 -3.367289 1.242200 15 1 0 0.000000 -1.241205 2.482635 16 1 0 0.000000 1.241205 -2.482635 17 1 0 0.000000 3.367289 -1.242200 18 1 0 0.000000 3.367289 1.242200 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1371275 1.2377586 0.8875675 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 67 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of B1G symmetry. There are 24 symmetry adapted cartesian basis functions of B2G symmetry. There are 58 symmetry adapted cartesian basis functions of B3G symmetry. There are 20 symmetry adapted cartesian basis functions of AU symmetry. There are 67 symmetry adapted cartesian basis functions of B1U symmetry. There are 58 symmetry adapted cartesian basis functions of B2U symmetry. There are 24 symmetry adapted cartesian basis functions of B3U symmetry. There are 61 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of B1G symmetry. There are 24 symmetry adapted basis functions of B2G symmetry. There are 54 symmetry adapted basis functions of B3G symmetry. There are 20 symmetry adapted basis functions of AU symmetry. There are 61 symmetry adapted basis functions of B1U symmetry. There are 54 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.6350150112 Hartrees. NAtoms= 18 NActive= 18 NUniq= 5 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= 318 RedAO= T EigKep= 2.15D-06 NBF= 61 20 24 54 20 61 54 24 NBsUse= 316 1.00D-06 EigRej= 7.45D-07 NBFU= 61 20 24 53 20 60 54 24 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 (B2U) (AG) (B3G) (B1U) (B3G) (B1U) (B2U) (AG) (AG) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (AG) (B3G) (AG) (B2U) (B1U) (B3G) (B1U) (B2U) (B3U) (B3G) (AG) (B1G) (B2G) (B3U) (AU) Virtual (B1G) (B2G) (B3U) (AU) (AG) (B2U) (B1U) (AG) (B3G) (AG) (B2G) (B2U) (B3U) (B1U) (B1G) (B2U) (B2G) (AG) (B3G) (B1U) (B1U) (AU) (B3U) (AG) (B2U) (B1U) (B3U) (AG) (B2U) (B3G) (AG) (B2G) (B3G) (B1G) (B2U) (B1U) (B3G) (B1U) (AG) (AG) (AU) (B1U) (B2U) (B2G) (AG) (B3G) (B2U) (B1U) (B3G) (B2U) (AG) (B2U) (AG) (B1U) (B1U) (B2U) (B3G) (B3G) (B1U) (B3G) (B1G) (AG) (B2U) (B3U) (B1U) (B3G) (AG) (B2U) (B1U) (B3G) (B3U) (B1G) (B1U) (B2G) (AG) (B3U) (AU) (AG) (B2U) (B1G) (B3U) (B2G) (B3G) (AG) (B2U) (B1U) (B3G) (AU) (B1U) (B3U) (B2U) (B1G) (AG) (B2G) (AU) (B2G) (AG) (B3G) (B2U) (AG) (B1U) (B1G) (B1U) (B3G) (AG) (B2U) (B1U) (AU) (B3U) (B3G) (B2U) (B1U) (B3G) (B2U) (AG) (AG) (B2G) (B3U) (B2U) (B3G) (AG) (B1U) (B2G) (B1G) (AU) (B2U) (B1G) (AG) (B3U) (B1U) (B3G) (B1U) (AG) (B2G) (B3G) (B3G) (B2U) (B2U) (B1U) (B1U) (AU) (AG) (B1U) (B3G) (B2U) (B1U) (B3G) (AG) (AU) (AG) (B3G) (B2U) (B2U) (B2G) (B1U) (B1G) (B3U) (AG) (B3G) (AU) (B1U) (B2G) (B3U) (B1U) (B1G) (B3G) (B2U) (B2G) (AG) (B2U) (AU) (AG) (B3G) (B1U) (B2U) (B3U) (B1G) (AG) (B2U) (B3G) (B1U) (AG) (B3G) (B1U) (AG) (B2G) (B3U) (B1U) (B3G) (AU) (B1U) (B2U) (B2G) (B3G) (B1G) (AG) (B3U) (B2U) (B2U) (B3U) (AG) (B1G) (B2G) (AG) (AU) (B1U) (B2U) (B1G) (B3G) (B1U) (AG) (B3U) (B2G) (AU) (B3G) (AG) (B2U) (B1G) (AU) (B2U) (B3U) (B3G) (AG) (B1U) (B2G) (AG) (B3G) (B1U) (B3U) (B2U) (AU) (B3U) (B2U) (B2G) (B1G) (AG) (B1G) (B2G) (AG) (B1U) (AU) (B1U) (B3G) (AG) (B3G) (AU) (B2G) (B2U) (B1U) (B3G) (B2U) (B1U) (B2U) (AG) (B3G) (B3G) (B1U) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B3G) (B1U) (B2U) (B1U) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B1U) (B3G) 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. SCF Done: E(RB3LYP) = -385.999679744 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 316 NBasis= 318 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 316 NOA= 34 NOB= 34 NVA= 282 NVB= 282 **** Warning!!: The largest alpha MO coefficient is 0.16438977D+03 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= 18 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= 3.20D-13 3.33D-08 XBig12= 6.40D+01 5.00D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.20D-13 3.33D-08 XBig12= 1.40D-01 1.68D-01. 3 vectors produced by pass 2 Test12= 3.20D-13 3.33D-08 XBig12= 4.85D-04 1.07D-02. 3 vectors produced by pass 3 Test12= 3.20D-13 3.33D-08 XBig12= 1.05D-06 4.06D-04. 3 vectors produced by pass 4 Test12= 3.20D-13 3.33D-08 XBig12= 1.31D-09 1.33D-05. 3 vectors produced by pass 5 Test12= 3.20D-13 3.33D-08 XBig12= 2.40D-12 4.77D-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 = 52.6227 Anisotropy = 179.9853 XX= 172.6130 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -22.8223 ZY= -47.2572 XZ= 0.0000 YZ= -49.8895 ZZ= 8.0776 Eigenvalues: -58.3436 43.5989 172.6130 2 C Isotropic = 52.6227 Anisotropy = 179.9853 XX= 172.6130 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -22.8223 ZY= 47.2572 XZ= 0.0000 YZ= 49.8895 ZZ= 8.0776 Eigenvalues: -58.3436 43.5989 172.6130 3 C Isotropic = 49.8940 Anisotropy = 161.7567 XX= 157.7317 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 42.2542 ZY= 17.2405 XZ= 0.0000 YZ= 13.7610 ZZ= -50.3041 Eigenvalues: -52.8311 44.7812 157.7317 4 C Isotropic = 42.5098 Anisotropy = 218.8899 XX= 188.4364 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -32.0286 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= -28.8783 Eigenvalues: -32.0286 -28.8783 188.4364 5 C Isotropic = 42.5098 Anisotropy = 218.8899 XX= 188.4364 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -32.0286 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= -28.8783 Eigenvalues: -32.0286 -28.8783 188.4364 6 C Isotropic = 49.8940 Anisotropy = 161.7567 XX= 157.7317 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 42.2542 ZY= -17.2405 XZ= 0.0000 YZ= -13.7610 ZZ= -50.3041 Eigenvalues: -52.8311 44.7812 157.7317 7 H Isotropic = 23.7171 Anisotropy = 7.6092 XX= 19.2614 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 28.7287 ZY= -0.3413 XZ= 0.0000 YZ= -0.8321 ZZ= 23.1611 Eigenvalues: 19.2614 23.0999 28.7898 8 C Isotropic = 49.8940 Anisotropy = 161.7567 XX= 157.7317 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 42.2542 ZY= 17.2405 XZ= 0.0000 YZ= 13.7610 ZZ= -50.3041 Eigenvalues: -52.8311 44.7812 157.7317 9 C Isotropic = 52.6227 Anisotropy = 179.9853 XX= 172.6130 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -22.8223 ZY= 47.2572 XZ= 0.0000 YZ= 49.8895 ZZ= 8.0776 Eigenvalues: -58.3436 43.5989 172.6130 10 C Isotropic = 52.6227 Anisotropy = 179.9853 XX= 172.6130 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -22.8223 ZY= -47.2572 XZ= 0.0000 YZ= -49.8895 ZZ= 8.0776 Eigenvalues: -58.3436 43.5989 172.6130 11 C Isotropic = 49.8940 Anisotropy = 161.7567 XX= 157.7317 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 42.2542 ZY= -17.2405 XZ= 0.0000 YZ= -13.7610 ZZ= -50.3041 Eigenvalues: -52.8311 44.7812 157.7317 12 H Isotropic = 23.7171 Anisotropy = 7.6092 XX= 19.2614 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 28.7287 ZY= -0.3413 XZ= 0.0000 YZ= -0.8321 ZZ= 23.1611 Eigenvalues: 19.2614 23.0999 28.7898 13 H Isotropic = 24.1667 Anisotropy = 5.8555 XX= 20.1795 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 25.5116 ZY= -1.6961 XZ= 0.0000 YZ= -1.8971 ZZ= 26.8089 Eigenvalues: 20.1795 24.2502 28.0704 14 H Isotropic = 24.1667 Anisotropy = 5.8555 XX= 20.1795 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 25.5116 ZY= 1.6961 XZ= 0.0000 YZ= 1.8971 ZZ= 26.8089 Eigenvalues: 20.1795 24.2502 28.0704 15 H Isotropic = 23.7171 Anisotropy = 7.6092 XX= 19.2614 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 28.7287 ZY= 0.3413 XZ= 0.0000 YZ= 0.8321 ZZ= 23.1611 Eigenvalues: 19.2614 23.0999 28.7898 16 H Isotropic = 23.7171 Anisotropy = 7.6092 XX= 19.2614 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 28.7287 ZY= 0.3413 XZ= 0.0000 YZ= 0.8321 ZZ= 23.1611 Eigenvalues: 19.2614 23.0999 28.7898 17 H Isotropic = 24.1667 Anisotropy = 5.8555 XX= 20.1795 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 25.5116 ZY= 1.6961 XZ= 0.0000 YZ= 1.8971 ZZ= 26.8089 Eigenvalues: 20.1795 24.2502 28.0704 18 H Isotropic = 24.1667 Anisotropy = 5.8555 XX= 20.1795 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 25.5116 ZY= -1.6961 XZ= 0.0000 YZ= -1.8971 ZZ= 26.8089 Eigenvalues: 20.1795 24.2502 28.0704 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) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (AG) (B2U) (B3G) (B1U) (B3U) (B2U) (B3G) (AG) (B1G) (B2G) (B3U) (AU) Virtual (B1G) (B2G) (AG) (B3U) (B2U) (B1U) (AG) (B3G) (AG) (B3U) (B1U) (B2U) (B2G) (AU) (B1G) (B2U) (B3G) (AG) (B1U) (AU) (B3U) (B1U) (B2G) (B3U) (B2U) (AG) (B1G) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (AU) (B2G) (B3G) (B1U) (B2U) (B2G) (AG) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B2U) (B1U) (B1U) (AG) (B3G) (B1U) (B3G) (B2U) (B3G) (AG) (B2U) (B2U) (AG) (B1U) (B1G) (B3U) (B3G) (B1U) (AG) (B3G) (B2U) (B1G) (B2G) (B1U) (B3U) (B3G) (B1U) (AG) (AU) (B3U) (AG) (B2U) (B1G) (B2G) (B3U) (B3G) (AG) (B2U) (AU) (B1U) (B3U) (B2U) (AG) (B1U) (B3G) (B2G) (B1G) (AU) (B3G) (B2G) (B2U) (AG) (AG) (B1U) (B1U) (B3G) (B1G) (B2U) (B1U) (AG) (B2U) (B1U) (B3G) (AU) (B3U) (B3G) (AG) (B2U) (AG) (B2G) (B2U) (B3U) (B3G) (AG) (B1U) (B1G) (AU) (B2G) (B2U) (B1G) (B1U) (AG) (B3U) (B1U) (B3G) (B2G) (B3G) (AG) (B3G) (B2U) (B1U) (B2U) (AU) (B1U) (AG) (B1U) (B3G) (B3G) (B2U) (AG) (B1U) (AU) (AG) (B3G) (B2U) (B2G) (B2U) (B1G) (B1U) (B3U) (AG) (B3G) (AU) (B1U) (B2G) (B3U) (B1U) (B1G) (B3G) (B2U) (B2G) (AG) (AU) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B2U) (B3U) (B3G) (B1U) (B1G) (AG) (B3G) (B1U) (AG) (B1U) (B3G) (B1U) (B2U) (B2G) (B3G) (B3U) (AU) (B2G) (B1G) (AG) (B2U) (B3U) (B3U) (B2U) (AG) (B1G) (B2G) (AU) (AG) (B1U) (B2U) (B1U) (B1G) (B3G) (AG) (B3U) (B2G) (B3G) (AU) (AG) (B1G) (B2U) (AU) (B3U) (B2U) (B3G) (AG) (B1U) (B2G) (B3U) (AG) (B1U) (B3G) (B2U) (AU) (B3U) (B2U) (B1G) (B2G) (AG) (B1G) (B2G) (AG) (B1U) (AU) (B1U) (B3G) (AG) (B3G) (AU) (B2G) (B2U) (B1U) (B2U) (B3G) (B1U) (B2U) (AG) (B3G) (B3G) (B1U) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B3G) (B1U) (B2U) (B1U) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B1U) (B3G) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18682 -10.18638 -10.17834 -10.17832 -10.17825 Alpha occ. eigenvalues -- -10.17822 -10.17767 -10.17766 -10.17731 -10.17730 Alpha occ. eigenvalues -- -0.88172 -0.82887 -0.78035 -0.74771 -0.72611 Alpha occ. eigenvalues -- -0.63235 -0.61850 -0.60269 -0.52233 -0.51618 Alpha occ. eigenvalues -- -0.50185 -0.45396 -0.44886 -0.42478 -0.42452 Alpha occ. eigenvalues -- -0.40737 -0.39864 -0.37641 -0.34666 -0.33806 Alpha occ. eigenvalues -- -0.33618 -0.29393 -0.25280 -0.22539 Alpha virt. eigenvalues -- -0.05071 -0.02311 0.00283 0.00574 0.01293 Alpha virt. eigenvalues -- 0.01404 0.03572 0.03584 0.05366 0.05619 Alpha virt. eigenvalues -- 0.05884 0.05996 0.06820 0.07689 0.07887 Alpha virt. eigenvalues -- 0.09431 0.10040 0.10232 0.11423 0.11962 Alpha virt. eigenvalues -- 0.12260 0.13904 0.14051 0.14667 0.15069 Alpha virt. eigenvalues -- 0.15269 0.16253 0.16555 0.16778 0.17311 Alpha virt. eigenvalues -- 0.17528 0.19085 0.19934 0.20345 0.20831 Alpha virt. eigenvalues -- 0.20869 0.21067 0.21380 0.21689 0.22002 Alpha virt. eigenvalues -- 0.22852 0.23552 0.24210 0.25092 0.26123 Alpha virt. eigenvalues -- 0.27138 0.27343 0.27738 0.28048 0.28163 Alpha virt. eigenvalues -- 0.29637 0.30142 0.32236 0.32526 0.32808 Alpha virt. eigenvalues -- 0.34044 0.34180 0.37348 0.43919 0.44283 Alpha virt. eigenvalues -- 0.46025 0.46178 0.48626 0.49199 0.50337 Alpha virt. eigenvalues -- 0.51150 0.52230 0.52931 0.53334 0.53575 Alpha virt. eigenvalues -- 0.53856 0.53972 0.55412 0.55966 0.56163 Alpha virt. eigenvalues -- 0.56207 0.56278 0.58120 0.61723 0.61970 Alpha virt. eigenvalues -- 0.62516 0.63597 0.64024 0.64692 0.65907 Alpha virt. eigenvalues -- 0.66674 0.66954 0.68486 0.69588 0.70724 Alpha virt. eigenvalues -- 0.71599 0.71950 0.72594 0.72680 0.75702 Alpha virt. eigenvalues -- 0.76507 0.77369 0.78638 0.78743 0.79900 Alpha virt. eigenvalues -- 0.80003 0.80300 0.81652 0.81779 0.81809 Alpha virt. eigenvalues -- 0.83169 0.83384 0.86941 0.87440 0.87849 Alpha virt. eigenvalues -- 0.87878 0.88075 0.90807 0.96691 0.97229 Alpha virt. eigenvalues -- 1.03456 1.05361 1.05698 1.07155 1.08833 Alpha virt. eigenvalues -- 1.13520 1.14376 1.19466 1.19478 1.19628 Alpha virt. eigenvalues -- 1.21709 1.21800 1.22964 1.24229 1.27155 Alpha virt. eigenvalues -- 1.27685 1.27800 1.29014 1.30041 1.31651 Alpha virt. eigenvalues -- 1.32957 1.34079 1.35155 1.36730 1.38482 Alpha virt. eigenvalues -- 1.40816 1.41986 1.45431 1.48606 1.51471 Alpha virt. eigenvalues -- 1.52181 1.52978 1.53224 1.53705 1.59278 Alpha virt. eigenvalues -- 1.62657 1.63580 1.66942 1.67675 1.67901 Alpha virt. eigenvalues -- 1.68829 1.69595 1.76528 1.82552 1.84550 Alpha virt. eigenvalues -- 1.88439 1.89313 1.91394 1.98347 2.01017 Alpha virt. eigenvalues -- 2.05557 2.11381 2.11416 2.17206 2.19826 Alpha virt. eigenvalues -- 2.24142 2.26822 2.33994 2.37675 2.47376 Alpha virt. eigenvalues -- 2.58530 2.61409 2.63159 2.63459 2.65341 Alpha virt. eigenvalues -- 2.65668 2.67886 2.68022 2.70338 2.73519 Alpha virt. eigenvalues -- 2.74664 2.76522 2.77308 2.77560 2.80826 Alpha virt. eigenvalues -- 2.81220 2.81340 2.83422 2.85464 2.87668 Alpha virt. eigenvalues -- 2.89720 2.89803 2.91942 3.03511 3.05517 Alpha virt. eigenvalues -- 3.06002 3.09296 3.10556 3.13034 3.14579 Alpha virt. eigenvalues -- 3.17699 3.18241 3.19959 3.20447 3.21789 Alpha virt. eigenvalues -- 3.23604 3.23882 3.25896 3.28370 3.28426 Alpha virt. eigenvalues -- 3.28876 3.32981 3.34697 3.36671 3.39325 Alpha virt. eigenvalues -- 3.40349 3.41311 3.44824 3.49840 3.50420 Alpha virt. eigenvalues -- 3.54016 3.54824 3.55835 3.55904 3.56682 Alpha virt. eigenvalues -- 3.58304 3.59438 3.60738 3.61189 3.61272 Alpha virt. eigenvalues -- 3.63888 3.65663 3.65760 3.67906 3.69096 Alpha virt. eigenvalues -- 3.70855 3.75854 3.76039 3.77179 3.78711 Alpha virt. eigenvalues -- 3.78965 3.80715 3.83484 3.83920 3.86696 Alpha virt. eigenvalues -- 3.87808 3.92235 3.94215 3.95243 3.96867 Alpha virt. eigenvalues -- 3.98884 3.99499 4.03988 4.09265 4.13561 Alpha virt. eigenvalues -- 4.25557 4.29083 4.29190 4.57055 4.59725 Alpha virt. eigenvalues -- 4.59985 4.72186 4.74034 4.83292 5.09631 Alpha virt. eigenvalues -- 5.27216 5.33223 23.62187 23.87880 23.93144 Alpha virt. eigenvalues -- 23.99334 24.04641 24.09174 24.09527 24.21735 Alpha virt. eigenvalues -- 24.24773 24.27766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187452 0.432530 -0.121697 0.046126 -0.115238 0.575936 2 C 0.432530 5.187452 0.575936 -0.115238 0.046126 -0.121697 3 C -0.121697 0.575936 5.298460 0.012191 -0.014857 0.072494 4 C 0.046126 -0.115238 0.012191 6.298529 -0.347289 -0.014857 5 C -0.115238 0.046126 -0.014857 -0.347289 6.298529 0.012191 6 C 0.575936 -0.121697 0.072494 -0.014857 0.012191 5.298460 7 H -0.033264 0.018957 0.004070 0.007553 -0.072451 0.403594 8 C -0.172941 0.047251 0.130919 -0.014857 0.012191 -0.064258 9 C -0.085725 0.042872 0.047251 0.046126 -0.115238 -0.172941 10 C 0.042872 -0.085725 -0.172941 -0.115238 0.046126 0.047251 11 C 0.047251 -0.172941 -0.064258 0.012191 -0.014857 0.130919 12 H -0.000583 0.004507 -0.001706 -0.072451 0.007553 -0.002115 13 H -0.000462 0.001051 0.006137 0.023150 -0.011104 -0.001801 14 H 0.001051 -0.000462 -0.001801 -0.011104 0.023150 0.006137 15 H 0.004507 -0.000583 -0.002115 0.007553 -0.072451 -0.001706 16 H 0.018957 -0.033264 0.403594 -0.072451 0.007553 0.004070 17 H -0.056082 0.395984 -0.029073 0.023150 -0.011104 0.008947 18 H 0.395984 -0.056082 0.008947 -0.011104 0.023150 -0.029073 7 8 9 10 11 12 1 C -0.033264 -0.172941 -0.085725 0.042872 0.047251 -0.000583 2 C 0.018957 0.047251 0.042872 -0.085725 -0.172941 0.004507 3 C 0.004070 0.130919 0.047251 -0.172941 -0.064258 -0.001706 4 C 0.007553 -0.014857 0.046126 -0.115238 0.012191 -0.072451 5 C -0.072451 0.012191 -0.115238 0.046126 -0.014857 0.007553 6 C 0.403594 -0.064258 -0.172941 0.047251 0.130919 -0.002115 7 H 0.587329 -0.001706 0.004507 -0.000583 -0.002115 0.000031 8 C -0.001706 5.298460 0.575936 -0.121697 0.072494 0.004070 9 C 0.004507 0.575936 5.187452 0.432530 -0.121697 0.018957 10 C -0.000583 -0.121697 0.432530 5.187452 0.575936 -0.033264 11 C -0.002115 0.072494 -0.121697 0.575936 5.298460 0.403594 12 H 0.000031 0.004070 0.018957 -0.033264 0.403594 0.587329 13 H -0.000002 0.008947 -0.056082 0.395984 -0.029073 -0.007038 14 H -0.000044 -0.029073 0.395984 -0.056082 0.008947 -0.000435 15 H 0.005957 0.403594 -0.033264 0.018957 0.004070 0.000095 16 H 0.000095 -0.002115 -0.000583 0.004507 -0.001706 0.005957 17 H -0.000435 -0.001801 -0.000462 0.001051 0.006137 -0.000044 18 H -0.007038 0.006137 0.001051 -0.000462 -0.001801 -0.000002 13 14 15 16 17 18 1 C -0.000462 0.001051 0.004507 0.018957 -0.056082 0.395984 2 C 0.001051 -0.000462 -0.000583 -0.033264 0.395984 -0.056082 3 C 0.006137 -0.001801 -0.002115 0.403594 -0.029073 0.008947 4 C 0.023150 -0.011104 0.007553 -0.072451 0.023150 -0.011104 5 C -0.011104 0.023150 -0.072451 0.007553 -0.011104 0.023150 6 C -0.001801 0.006137 -0.001706 0.004070 0.008947 -0.029073 7 H -0.000002 -0.000044 0.005957 0.000095 -0.000435 -0.007038 8 C 0.008947 -0.029073 0.403594 -0.002115 -0.001801 0.006137 9 C -0.056082 0.395984 -0.033264 -0.000583 -0.000462 0.001051 10 C 0.395984 -0.056082 0.018957 0.004507 0.001051 -0.000462 11 C -0.029073 0.008947 0.004070 -0.001706 0.006137 -0.001801 12 H -0.007038 -0.000435 0.000095 0.005957 -0.000044 -0.000002 13 H 0.592041 -0.004942 -0.000435 -0.000044 -0.000001 0.000000 14 H -0.004942 0.592041 -0.007038 -0.000002 0.000000 -0.000001 15 H -0.000435 -0.007038 0.587329 0.000031 -0.000002 -0.000044 16 H -0.000044 -0.000002 0.000031 0.587329 -0.007038 -0.000435 17 H -0.000001 0.000000 -0.000002 -0.007038 0.592041 -0.004942 18 H 0.000000 -0.000001 -0.000044 -0.000435 -0.004942 0.592041 Mulliken charges: 1 1 C -0.166675 2 C -0.166675 3 C -0.151551 4 C 0.298021 5 C 0.298021 6 C -0.151551 7 H 0.085543 8 C -0.151551 9 C -0.166675 10 C -0.166675 11 C -0.151551 12 H 0.085543 13 H 0.083672 14 H 0.083672 15 H 0.085543 16 H 0.085543 17 H 0.083672 18 H 0.083672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083003 2 C -0.083003 3 C -0.066008 4 C 0.298021 5 C 0.298021 6 C -0.066008 8 C -0.066008 9 C -0.083003 10 C -0.083003 11 C -0.066008 Electronic spatial extent (au): = 1287.8929 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= -64.3622 YY= -52.0183 ZZ= -52.2046 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1672 YY= 4.1768 ZZ= 3.9904 XY= 0.0000 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= -78.3735 YYYY= -1099.8969 ZZZZ= -490.1265 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -242.4093 XXZZ= -114.1562 YYZZ= -270.4183 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.586350150112D+02 E-N=-1.812436592046D+03 KE= 3.843083260924D+02 Symmetry AG KE= 1.128088707135D+02 Symmetry B1G KE= 1.993960503210D+00 Symmetry B2G KE= 2.161605630638D+00 Symmetry B3G KE= 7.577346155890D+01 Symmetry AU KE= 2.366406260560D+00 Symmetry B1U KE= 1.072358040392D+02 Symmetry B2U KE= 7.783829045984D+01 Symmetry B3U KE= 4.129926926553D+00 1\1\GINC-COMPUTE-0-13\SP\RB3LYP\6-311+G(2d,p)\C10H8\ZDANOVSKAIA\25-May -2017\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\1.Naphthalene\\ 0,1\C\C,1,1.41238\C,2,1.371555745,1,120.299431\C,3,1.417135685,2,120.8 632058,1,0.,0\C,4,1.429292,3,118.8373633,2,0.,0\C,1,1.371555745,2,120. 299431,3,0.,0\H,6,1.084469018,1,120.3097334,2,180.,0\C,5,1.417135685,6 ,122.3252735,1,180.,0\C,8,1.371555745,5,120.8632058,6,180.,0\C,9,1.412 38,8,120.299431,5,0.,0\C,10,1.371555745,9,120.299431,8,0.,0\H,11,1.084 469018,10,120.3097334,9,180.,0\H,10,1.083550242,9,119.6486128,8,180.,0 \H,9,1.083550242,8,120.0519562,5,180.,0\H,8,1.084469018,5,118.8270608, 6,0.,0\H,3,1.084469018,4,118.8270608,5,180.,0\H,2,1.083550242,1,119.64 86128,6,180.,0\H,1,1.083550242,2,119.6486128,3,180.,0\\Version=EM64L-G 09RevD.01\State=1-AG\HF=-385.9996797\RMSD=8.275e-09\Dipole=0.,0.,0.\Qu adrupole=3.1053354,-6.0721087,2.9667733,0.,0.,0.\PG=D02H [C2"(C1.C1),S G(C8H8)]\\@ WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 10 minutes 35.0 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Thu May 25 10:27:19 2017.