Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124599/Gau-6290.inp" -scrdir="/scratch/webmo-13362/124599/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6291. 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. Biphenyl ----------- 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 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 H 13 B13 12 A12 11 D11 0 H 12 B14 11 A13 10 D12 0 H 11 B15 10 A14 9 D13 0 H 10 B16 9 A15 8 D14 0 H 9 B17 8 A16 13 D15 0 H 4 B18 5 A17 6 D16 0 H 3 B19 4 A18 5 D17 0 H 2 B20 1 A19 6 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.39117 B2 1.39117 B3 1.38963 B4 1.40021 B5 1.38963 B6 1.08352 B7 1.48381 B8 1.40021 B9 1.38963 B10 1.39117 B11 1.39117 B12 1.38963 B13 1.08352 B14 1.08378 B15 1.08344 B16 1.08378 B17 1.08352 B18 1.08352 B19 1.08378 B20 1.08344 B21 1.08378 A1 119.42884 A2 120.26486 A3 120.97372 A4 120.26486 A5 119.53734 A6 120.95301 A7 120.95301 A8 120.97372 A9 120.26486 A10 119.42884 A11 120.26486 A12 119.53734 A13 120.0644 A14 120.28558 A15 119.66869 A16 119.47238 A17 119.47238 A18 119.66869 A19 120.28558 A20 120.0644 D1 -0.02595 D2 0.05247 D3 -0.02595 D4 178.56406 D5 179.97385 D6 -139.50313 D7 179.97385 D8 0.05247 D9 -0.02595 D10 -0.02595 D11 178.56406 D12 179.45156 D13 179.97405 D14 -179.42711 D15 -178.53869 D16 -178.53869 D17 -179.42711 D18 179.97405 D19 179.45156 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 1.391173 3 6 0 1.211665 0.000000 2.074715 4 6 0 2.411390 -0.000544 1.373475 5 6 0 2.427701 0.000000 -0.026641 6 6 0 1.200232 0.000544 -0.700372 7 1 0 1.186634 -0.023086 -1.783546 8 6 0 3.709001 0.000000 -0.774940 9 6 0 4.791220 -0.780225 -0.349918 10 6 0 5.991213 -0.780965 -1.050700 11 6 0 6.136702 0.000000 -2.192755 12 6 0 5.070525 0.780965 -2.627179 13 6 0 3.870561 0.780225 -1.926348 14 1 0 3.055689 1.410701 -2.261749 15 1 0 5.175492 1.400080 -3.510501 16 1 0 7.072276 0.000000 -2.739144 17 1 0 6.812132 -1.400080 -0.708109 18 1 0 4.682963 -1.410701 0.524604 19 1 0 3.348118 0.023086 1.917528 20 1 0 1.223708 0.008978 3.158392 21 1 0 -0.935574 0.000000 1.937563 22 1 0 -0.937929 -0.008978 -0.542945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391173 0.000000 3 C 2.402619 1.391173 0.000000 4 C 2.775111 2.411455 1.389632 0.000000 5 C 2.427847 2.811393 2.427847 1.400212 0.000000 6 C 1.389632 2.411455 2.775111 2.401614 1.400212 7 H 2.142352 3.389318 3.858412 3.386344 2.151161 8 C 3.789092 4.295199 3.789092 2.509877 1.483806 9 C 4.866928 5.157126 4.393269 3.039997 2.509877 10 C 6.132578 6.516693 5.763870 4.393269 3.789092 11 C 6.516693 7.106592 6.516693 5.157126 4.295199 12 C 5.763870 6.516693 6.132578 4.866928 3.789092 13 C 4.393269 5.157126 4.866928 3.691560 2.509877 14 H 4.054975 4.967007 4.918885 3.952416 2.716644 15 H 6.408554 7.264458 6.990478 5.784050 4.652726 16 H 7.584194 8.190031 7.584194 6.215907 5.378638 17 H 6.990478 7.264458 6.408554 5.065395 4.652726 18 H 4.918885 4.967007 4.054975 2.805203 2.716644 19 H 3.858412 3.389318 2.142352 1.083518 2.151161 20 H 3.387179 2.149559 1.083781 2.143970 3.405013 21 H 2.151615 1.083439 2.151615 3.394166 3.894832 22 H 1.083781 2.149559 3.387179 3.858844 3.405013 6 7 8 9 10 6 C 0.000000 7 H 1.083518 0.000000 8 C 2.509877 2.716644 0.000000 9 C 3.691560 3.952416 1.400212 0.000000 10 C 4.866928 4.918885 2.427847 1.389632 0.000000 11 C 5.157126 4.967007 2.811393 2.411455 1.391173 12 C 4.393269 4.054975 2.427847 2.775111 2.402619 13 C 3.039997 2.805203 1.400212 2.401614 2.775111 14 H 2.805203 2.403704 2.151161 3.386344 3.858412 15 H 5.065395 4.573704 3.405013 3.858844 3.387179 16 H 6.215907 5.962758 3.894832 3.394166 2.151615 17 H 5.784050 5.890578 3.405013 2.143970 1.083781 18 H 3.952416 4.413315 2.151161 1.083518 2.142352 19 H 3.386344 4.286268 2.716644 2.805203 4.054975 20 H 3.858844 4.942181 4.652726 5.065395 6.408554 21 H 3.394166 4.283801 5.378638 6.215907 7.584194 22 H 2.143970 2.460296 4.652726 5.784050 6.990478 11 12 13 14 15 11 C 0.000000 12 C 1.391173 0.000000 13 C 2.411455 1.389632 0.000000 14 H 3.389318 2.142352 1.083518 0.000000 15 H 2.149559 1.083781 2.143970 2.460296 0.000000 16 H 1.083439 2.151615 3.394166 4.283801 2.480525 17 H 2.149559 3.387179 3.858844 4.942181 4.286361 18 H 3.389318 3.858412 3.386344 4.286268 4.942181 19 H 4.967007 4.918885 3.952416 4.413315 5.890578 20 H 7.264458 6.990478 5.784050 5.890578 7.875652 21 H 8.190031 7.584194 6.215907 5.962758 8.305827 22 H 7.264458 6.408554 5.065395 4.573704 6.940155 16 17 18 19 20 16 H 0.000000 17 H 2.480525 0.000000 18 H 4.283801 2.460296 0.000000 19 H 5.962758 4.573704 2.403704 0.000000 20 H 8.305827 6.940155 4.573704 2.460296 0.000000 21 H 9.273470 8.305827 5.962758 4.283801 2.480525 22 H 8.305827 7.875652 5.890578 4.942181 4.286361 21 22 21 H 0.000000 22 H 2.480525 0.000000 Stoichiometry C12H10 Framework group D2[C2(HCC.CCH),X(C8H8)] Deg. of freedom 15 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416273 -1.126881 -2.851713 2 6 0 0.000000 0.000000 -3.553296 3 6 0 0.416273 1.126881 -2.851713 4 6 0 0.415589 1.126598 -1.462081 5 6 0 0.000000 0.000000 -0.741903 6 6 0 -0.415589 -1.126598 -1.462081 7 1 0 -0.764243 -2.002238 -0.927567 8 6 0 0.000000 0.000000 0.741903 9 6 0 -0.415589 1.126598 1.462081 10 6 0 -0.416273 1.126881 2.851713 11 6 0 0.000000 0.000000 3.553296 12 6 0 0.416273 -1.126881 2.851713 13 6 0 0.415589 -1.126598 1.462081 14 1 0 0.764243 -2.002238 0.927567 15 1 0 0.751062 -2.007269 3.387823 16 1 0 0.000000 0.000000 4.636735 17 1 0 -0.751062 2.007269 3.387823 18 1 0 -0.764243 2.002238 0.927567 19 1 0 0.764243 2.002238 -0.927567 20 1 0 0.751062 2.007269 -3.387823 21 1 0 0.000000 0.000000 -4.636735 22 1 0 -0.751062 -2.007269 -3.387823 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8793830 0.5472442 0.4783333 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 108 symmetry adapted cartesian basis functions of A symmetry. There are 108 symmetry adapted cartesian basis functions of B1 symmetry. There are 96 symmetry adapted cartesian basis functions of B2 symmetry. There are 96 symmetry adapted cartesian basis functions of B3 symmetry. There are 100 symmetry adapted basis functions of A symmetry. There are 100 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. There are 92 symmetry adapted basis functions of B3 symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 600.4876189152 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 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= 384 RedAO= T EigKep= 1.11D-06 NBF= 100 100 92 92 NBsUse= 382 1.00D-06 EigRej= 9.12D-07 NBFU= 99 99 92 92 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 (B1) (A) (B3) (B2) (B1) (A) (B1) (B3) (A) (B2) (A) (B1) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (B2) (B3) (A) (B1) (A) (B2) (B3) (B1) (B3) (B2) (A) (B2) (B3) (B3) (B1) (A) (B2) Virtual (B3) (B1) (A) (B2) (A) (B1) (B3) (B2) (A) (B3) (B2) (B1) (A) (B3) (B2) (B1) (B2) (A) (B3) (B1) (B1) (A) (B3) (B1) (B2) (A) (B3) (B2) (B2) (B1) (A) (A) (B2) (B3) (B2) (B1) (B3) (A) (B2) (B3) (B1) (B3) (B1) (A) (A) (B3) (B1) (B2) (A) (B2) (B1) (B2) (A) (B1) (B1) (B3) (A) (B3) (B2) (B3) (B3) (B2) (B2) (A) (B1) (B1) (A) (B3) (B2) (B3) (B1) (A) (B1) (A) (B2) (B3) (B1) (B2) (B3) (B3) (B1) (B2) (B3) (A) (B2) (B1) (A) (B2) (A) (B3) (B1) (B2) (B3) (B2) (A) (B1) (A) (B3) (B2) (A) (B1) (B3) (A) (B1) (B2) (B1) (B3) (A) (B2) (B3) (B1) (B2) (A) (B1) (B3) (A) (B1) (B3) (B2) (A) (B3) (B1) (B1) (A) (B2) (A) (B3) (B2) (B1) (A) (A) (B2) (B3) (B1) (A) (B3) (B1) (B2) (B3) (B1) (B1) (B3) (B2) (B2) (A) (A) (B3) (B2) (B1) (A) (B3) (B2) (B1) (A) (B2) (B1) (A) (B3) (B2) (B1) (B3) (A) (B3) (A) (B3) (B2) (B1) (B2) (B1) (A) (B1) (B2) (B3) (B1) (A) (B3) (B2) (B3) (B1) (B2) (A) (B1) (B2) (A) (B3) (B2) (B3) (A) (B1) (B2) (A) (B1) (B1) (A) (B3) (B1) (B3) (A) (B2) (B1) (A) (B2) (B3) (A) (B1) (B3) (B2) (B2) (B3) (B1) (A) (B3) (B2) (A) (B2) (B3) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (B3) (A) (B1) (B2) (A) (B1) (B3) (A) (B1) (B2) (B3) (B1) (A) (B2) (B3) (B2) (B2) (A) (B1) (B3) (A) (B2) (B3) (B3) (B2) (B1) (B2) (A) (B3) (A) (A) (B3) (B1) (B1) (B2) (A) (B2) (B1) (B1) (B3) (A) (B2) (B1) (B3) (A) (B1) (A) (B1) (B2) (B2) (A) (B3) (B3) (A) (B1) (B3) (A) (B2) (B1) (B3) (B2) (B3) (B2) (A) (B3) (B1) (B2) (A) (B2) (B3) (B1) (A) (B1) (B1) (A) (B2) (A) (B1) (B3) (B1) (B2) (A) (B3) (B2) (A) (B1) (B3) (B1) (A) (B3) (B1) (B2) (A) (B3) (B2) (B1) (A) (B1) (A) (B2) (B3) (B1) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B2) (B1) (A) (B1) (B3) (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. SCF Done: E(RB3LYP) = -463.435333303 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 382 NBasis= 384 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 382 NOA= 41 NOB= 41 NVA= 341 NVB= 341 **** Warning!!: The largest alpha MO coefficient is 0.19071889D+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= 22 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= 4.66D-13 3.33D-08 XBig12= 1.29D+02 5.67D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.66D-13 3.33D-08 XBig12= 3.98D-01 3.18D-01. 3 vectors produced by pass 2 Test12= 4.66D-13 3.33D-08 XBig12= 1.29D-03 1.15D-02. 3 vectors produced by pass 3 Test12= 4.66D-13 3.33D-08 XBig12= 2.27D-06 3.09D-04. 3 vectors produced by pass 4 Test12= 4.66D-13 3.33D-08 XBig12= 4.03D-09 1.79D-05. 3 vectors produced by pass 5 Test12= 4.66D-13 3.33D-08 XBig12= 1.34D-11 1.06D-06. 1 vectors produced by pass 6 Test12= 4.66D-13 3.33D-08 XBig12= 1.30D-14 3.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 49.9574 Anisotropy = 183.0129 XX= 144.6882 YX= -71.8625 ZX= -17.1578 XY= -68.9713 YY= -9.8315 ZY= -40.9454 XZ= -15.9249 YZ= -41.1500 ZZ= 15.0155 Eigenvalues: -62.4013 40.3075 171.9660 2 C Isotropic = 51.8002 Anisotropy = 183.1155 XX= 159.7777 YX= -38.0908 ZX= 0.0000 XY= -43.3096 YY= 56.3906 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= -60.7677 Eigenvalues: -60.7677 42.2911 173.8772 3 C Isotropic = 49.9574 Anisotropy = 183.0129 XX= 144.6882 YX= -71.8625 ZX= 17.1578 XY= -68.9713 YY= -9.8315 ZY= 40.9454 XZ= 15.9249 YZ= 41.1500 ZZ= 15.0155 Eigenvalues: -62.4013 40.3075 171.9660 4 C Isotropic = 50.3181 Anisotropy = 171.1250 XX= 132.0991 YX= -79.6137 ZX= 0.4683 XY= -67.3400 YY= -5.5651 ZY= -36.0852 XZ= -14.7241 YZ= -35.9373 ZZ= 24.4203 Eigenvalues: -53.9050 40.4578 164.4014 5 C Isotropic = 33.1838 Anisotropy = 195.9190 XX= 132.7079 YX= -79.9903 ZX= 0.0000 XY= -50.5940 YY= 26.6703 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= -59.8268 Eigenvalues: -59.8268 -4.4183 163.7965 6 C Isotropic = 50.3181 Anisotropy = 171.1250 XX= 132.0991 YX= -79.6137 ZX= -0.4683 XY= -67.3400 YY= -5.5651 ZY= 36.0852 XZ= 14.7241 YZ= 35.9373 ZZ= 24.4203 Eigenvalues: -53.9050 40.4578 164.4014 7 H Isotropic = 24.1444 Anisotropy = 8.7574 XX= 20.8414 YX= 2.4414 ZX= 3.9242 XY= 0.2389 YY= 23.4774 ZY= 2.3337 XZ= 1.2031 YZ= 2.2999 ZZ= 28.1145 Eigenvalues: 19.9100 22.5406 29.9827 8 C Isotropic = 33.1838 Anisotropy = 195.9190 XX= 132.7079 YX= 79.9903 ZX= 0.0000 XY= 50.5940 YY= 26.6703 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= -59.8268 Eigenvalues: -59.8268 -4.4183 163.7965 9 C Isotropic = 50.3181 Anisotropy = 171.1250 XX= 132.0991 YX= 79.6137 ZX= 0.4683 XY= 67.3400 YY= -5.5651 ZY= 36.0852 XZ= -14.7241 YZ= 35.9373 ZZ= 24.4203 Eigenvalues: -53.9050 40.4578 164.4014 10 C Isotropic = 49.9574 Anisotropy = 183.0129 XX= 144.6882 YX= 71.8625 ZX= 17.1578 XY= 68.9713 YY= -9.8315 ZY= -40.9454 XZ= 15.9249 YZ= -41.1500 ZZ= 15.0155 Eigenvalues: -62.4013 40.3075 171.9660 11 C Isotropic = 51.8002 Anisotropy = 183.1155 XX= 159.7777 YX= 38.0908 ZX= 0.0000 XY= 43.3096 YY= 56.3906 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= -60.7677 Eigenvalues: -60.7677 42.2911 173.8772 12 C Isotropic = 49.9574 Anisotropy = 183.0129 XX= 144.6882 YX= 71.8625 ZX= -17.1578 XY= 68.9713 YY= -9.8315 ZY= 40.9454 XZ= -15.9249 YZ= 41.1500 ZZ= 15.0155 Eigenvalues: -62.4013 40.3075 171.9660 13 C Isotropic = 50.3181 Anisotropy = 171.1250 XX= 132.0991 YX= 79.6137 ZX= -0.4683 XY= 67.3400 YY= -5.5651 ZY= -36.0852 XZ= 14.7241 YZ= -35.9373 ZZ= 24.4203 Eigenvalues: -53.9050 40.4578 164.4014 14 H Isotropic = 24.1444 Anisotropy = 8.7574 XX= 20.8414 YX= -2.4414 ZX= 3.9242 XY= -0.2389 YY= 23.4774 ZY= -2.3337 XZ= 1.2031 YZ= -2.2999 ZZ= 28.1145 Eigenvalues: 19.9100 22.5406 29.9827 15 H Isotropic = 24.2510 Anisotropy = 5.4231 XX= 21.2298 YX= -0.8920 ZX= -0.4494 XY= -0.9391 YY= 24.3764 ZY= 1.4210 XZ= -0.5245 YZ= 1.4782 ZZ= 27.1466 Eigenvalues: 20.9813 23.9053 27.8663 16 H Isotropic = 24.4072 Anisotropy = 4.9913 XX= 22.0623 YX= -2.1529 ZX= 0.0000 XY= -1.9451 YY= 26.9946 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 24.1646 Eigenvalues: 21.3222 24.1646 27.7347 17 H Isotropic = 24.2510 Anisotropy = 5.4231 XX= 21.2298 YX= -0.8920 ZX= 0.4494 XY= -0.9391 YY= 24.3764 ZY= -1.4210 XZ= 0.5245 YZ= -1.4782 ZZ= 27.1466 Eigenvalues: 20.9813 23.9053 27.8663 18 H Isotropic = 24.1444 Anisotropy = 8.7574 XX= 20.8414 YX= -2.4414 ZX= -3.9242 XY= -0.2389 YY= 23.4774 ZY= 2.3337 XZ= -1.2031 YZ= 2.2999 ZZ= 28.1145 Eigenvalues: 19.9100 22.5406 29.9827 19 H Isotropic = 24.1444 Anisotropy = 8.7574 XX= 20.8414 YX= 2.4414 ZX= -3.9242 XY= 0.2389 YY= 23.4774 ZY= -2.3337 XZ= -1.2031 YZ= -2.2999 ZZ= 28.1145 Eigenvalues: 19.9100 22.5406 29.9827 20 H Isotropic = 24.2510 Anisotropy = 5.4231 XX= 21.2298 YX= 0.8920 ZX= 0.4494 XY= 0.9391 YY= 24.3764 ZY= 1.4210 XZ= 0.5245 YZ= 1.4782 ZZ= 27.1466 Eigenvalues: 20.9813 23.9053 27.8663 21 H Isotropic = 24.4072 Anisotropy = 4.9913 XX= 22.0623 YX= 2.1529 ZX= 0.0000 XY= 1.9451 YY= 26.9946 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 24.1646 Eigenvalues: 21.3222 24.1646 27.7347 22 H Isotropic = 24.2510 Anisotropy = 5.4231 XX= 21.2298 YX= 0.8920 ZX= -0.4494 XY= 0.9391 YY= 24.3764 ZY= -1.4210 XZ= -0.5245 YZ= -1.4782 ZZ= 27.1466 Eigenvalues: 20.9813 23.9053 27.8663 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) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (A) (B1) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (A) (B2) (B1) (B3) (B2) (A) (B3) (B3) (B1) (B2) (B2) (A) (B3) (B3) (B1) (A) (B2) Virtual (B3) (B1) (A) (A) (B2) (B1) (B2) (A) (B3) (B3) (B1) (B2) (A) (B1) (B2) (A) (B3) (B1) (B3) (A) (B1) (B2) (B2) (B3) (A) (B3) (B2) (B1) (A) (B2) (B3) (B1) (B2) (A) (B3) (B1) (B2) (A) (B3) (B2) (B1) (A) (B3) (B1) (B2) (A) (B1) (B2) (B3) (A) (B1) (B3) (B3) (B1) (A) (B2) (B1) (B3) (B2) (B3) (A) (B1) (B2) (B2) (A) (A) (B3) (B2) (B1) (B1) (B3) (A) (B1) (A) (B3) (B2) (B2) (B1) (B3) (B2) (B3) (B1) (A) (B2) (A) (B3) (B1) (B2) (B3) (B1) (A) (B2) (B2) (A) (B3) (B3) (A) (B1) (A) (B2) (B3) (B1) (B2) (B1) (A) (B3) (B1) (A) (B3) (B1) (B2) (A) (B2) (B3) (B1) (B1) (A) (B3) (B2) (B3) (A) (B1) (A) (B1) (B2) (B3) (B2) (A) (B1) (A) (B2) (A) (B1) (B3) (A) (B3) (B2) (B1) (B3) (B1) (B3) (B1) (B2) (B2) (A) (A) (B3) (B1) (B2) (A) (B3) (B2) (B1) (A) (B2) (B1) (A) (B3) (B3) (B1) (B2) (A) (B3) (A) (B3) (B2) (B1) (B1) (B2) (A) (B2) (B1) (B3) (B1) (A) (B3) (B2) (B1) (B3) (A) (B2) (B1) (B2) (A) (B3) (B2) (B3) (A) (B1) (B2) (A) (B1) (B1) (A) (B3) (B1) (B3) (A) (B2) (B1) (A) (B2) (B3) (A) (B2) (B1) (B3) (B1) (A) (B2) (B3) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B2) (B3) (B1) (A) (B3) (A) (B3) (B2) (B1) (B2) (A) (B1) (B3) (B2) (A) (B1) (B3) (B1) (A) (B2) (B3) (B2) (B2) (B1) (A) (A) (B2) (B3) (B3) (B3) (B2) (B1) (A) (B2) (B3) (A) (B1) (A) (B3) (B1) (B2) (A) (B1) (B2) (B1) (A) (B3) (B2) (B1) (B3) (A) (B1) (A) (B1) (B2) (B2) (A) (B3) (B3) (A) (B1) (B3) (B2) (A) (B3) (B1) (B2) (B3) (B2) (A) (B3) (B2) (B1) (A) (B2) (B3) (B1) (A) (B1) (B2) (B1) (A) (A) (B1) (B3) (B1) (B2) (B3) (A) (B2) (A) (B1) (B3) (B1) (A) (B3) (B1) (B2) (A) (B3) (B2) (B1) (A) (B1) (A) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (B3) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18860 -10.18827 -10.17767 -10.17766 -10.17757 Alpha occ. eigenvalues -- -10.17757 -10.17676 -10.17676 -10.17671 -10.17671 Alpha occ. eigenvalues -- -10.17632 -10.17632 -0.87651 -0.85459 -0.78421 Alpha occ. eigenvalues -- -0.75688 -0.74964 -0.72760 -0.63089 -0.62463 Alpha occ. eigenvalues -- -0.59812 -0.58446 -0.53909 -0.50591 -0.47515 Alpha occ. eigenvalues -- -0.47196 -0.44725 -0.44580 -0.43106 -0.42738 Alpha occ. eigenvalues -- -0.42421 -0.38412 -0.37338 -0.36690 -0.35788 Alpha occ. eigenvalues -- -0.34443 -0.34271 -0.28324 -0.26132 -0.26119 Alpha occ. eigenvalues -- -0.23542 Alpha virt. eigenvalues -- -0.04087 -0.01996 -0.01746 0.00052 0.00836 Alpha virt. eigenvalues -- 0.01013 0.01844 0.02908 0.03004 0.04370 Alpha virt. eigenvalues -- 0.04613 0.04903 0.05236 0.05893 0.06835 Alpha virt. eigenvalues -- 0.07720 0.08092 0.08978 0.09599 0.10110 Alpha virt. eigenvalues -- 0.11383 0.11498 0.11674 0.11736 0.12819 Alpha virt. eigenvalues -- 0.12891 0.13675 0.14388 0.15315 0.15393 Alpha virt. eigenvalues -- 0.15782 0.15989 0.16195 0.16620 0.17039 Alpha virt. eigenvalues -- 0.18062 0.18424 0.19192 0.20014 0.20065 Alpha virt. eigenvalues -- 0.20070 0.20136 0.20372 0.20924 0.21657 Alpha virt. eigenvalues -- 0.21888 0.22465 0.22652 0.23071 0.23658 Alpha virt. eigenvalues -- 0.23722 0.24079 0.25224 0.25553 0.25561 Alpha virt. eigenvalues -- 0.26269 0.26976 0.27275 0.27728 0.29196 Alpha virt. eigenvalues -- 0.29316 0.30175 0.30259 0.30733 0.30849 Alpha virt. eigenvalues -- 0.32447 0.32788 0.33026 0.35775 0.36812 Alpha virt. eigenvalues -- 0.37737 0.42341 0.45048 0.48629 0.49167 Alpha virt. eigenvalues -- 0.49770 0.50161 0.50478 0.50748 0.51711 Alpha virt. eigenvalues -- 0.51805 0.52204 0.52276 0.54051 0.54383 Alpha virt. eigenvalues -- 0.55185 0.55386 0.55714 0.55973 0.57175 Alpha virt. eigenvalues -- 0.58069 0.58723 0.59524 0.61268 0.61600 Alpha virt. eigenvalues -- 0.63030 0.63032 0.63399 0.63754 0.63959 Alpha virt. eigenvalues -- 0.64386 0.65220 0.65793 0.66265 0.67168 Alpha virt. eigenvalues -- 0.67503 0.69762 0.70779 0.70818 0.72311 Alpha virt. eigenvalues -- 0.72422 0.73941 0.74006 0.75515 0.76035 Alpha virt. eigenvalues -- 0.76534 0.76827 0.77655 0.78703 0.79094 Alpha virt. eigenvalues -- 0.79841 0.79911 0.80440 0.81225 0.81369 Alpha virt. eigenvalues -- 0.81874 0.82414 0.82524 0.83188 0.84009 Alpha virt. eigenvalues -- 0.86519 0.87218 0.87425 0.87526 0.91569 Alpha virt. eigenvalues -- 0.91878 0.93197 0.93464 0.97639 0.97683 Alpha virt. eigenvalues -- 1.03260 1.04236 1.04288 1.08766 1.08916 Alpha virt. eigenvalues -- 1.12137 1.13428 1.15216 1.15531 1.16398 Alpha virt. eigenvalues -- 1.19090 1.19343 1.19734 1.22874 1.23942 Alpha virt. eigenvalues -- 1.24293 1.27457 1.29050 1.29634 1.31216 Alpha virt. eigenvalues -- 1.31262 1.32241 1.34449 1.34549 1.35250 Alpha virt. eigenvalues -- 1.36063 1.37275 1.38583 1.39230 1.39969 Alpha virt. eigenvalues -- 1.41986 1.43108 1.45073 1.47631 1.48515 Alpha virt. eigenvalues -- 1.50034 1.54204 1.54556 1.55321 1.55940 Alpha virt. eigenvalues -- 1.56057 1.58652 1.60019 1.60207 1.62664 Alpha virt. eigenvalues -- 1.67236 1.67541 1.68662 1.72334 1.72799 Alpha virt. eigenvalues -- 1.76828 1.77332 1.78373 1.78739 1.82110 Alpha virt. eigenvalues -- 1.92535 1.96139 1.96408 1.96945 1.99982 Alpha virt. eigenvalues -- 2.01432 2.11458 2.12515 2.22093 2.23041 Alpha virt. eigenvalues -- 2.23697 2.24479 2.33323 2.33758 2.34660 Alpha virt. eigenvalues -- 2.34825 2.48497 2.50918 2.54399 2.63653 Alpha virt. eigenvalues -- 2.65417 2.66219 2.66444 2.66630 2.66812 Alpha virt. eigenvalues -- 2.66962 2.73175 2.73868 2.74776 2.75416 Alpha virt. eigenvalues -- 2.75562 2.75704 2.76563 2.82071 2.83875 Alpha virt. eigenvalues -- 2.84536 2.84858 2.86091 2.87396 2.87915 Alpha virt. eigenvalues -- 2.89919 2.90122 2.91556 2.96268 2.98493 Alpha virt. eigenvalues -- 3.00267 3.01515 3.07026 3.07030 3.09289 Alpha virt. eigenvalues -- 3.10172 3.10608 3.12649 3.14621 3.17119 Alpha virt. eigenvalues -- 3.18325 3.18732 3.20797 3.22456 3.25425 Alpha virt. eigenvalues -- 3.26154 3.27008 3.27976 3.28232 3.29433 Alpha virt. eigenvalues -- 3.29850 3.32001 3.33539 3.34144 3.34569 Alpha virt. eigenvalues -- 3.34623 3.37971 3.39227 3.41760 3.45125 Alpha virt. eigenvalues -- 3.47278 3.47843 3.50171 3.50214 3.52742 Alpha virt. eigenvalues -- 3.52939 3.54014 3.54781 3.56632 3.57786 Alpha virt. eigenvalues -- 3.58937 3.59534 3.59946 3.60436 3.61130 Alpha virt. eigenvalues -- 3.63258 3.63825 3.65098 3.68780 3.70632 Alpha virt. eigenvalues -- 3.71468 3.73910 3.74003 3.75527 3.76128 Alpha virt. eigenvalues -- 3.76709 3.77317 3.77624 3.84241 3.84598 Alpha virt. eigenvalues -- 3.84809 3.88388 3.88998 3.89408 3.92000 Alpha virt. eigenvalues -- 3.92637 3.93748 3.94075 3.94919 3.95948 Alpha virt. eigenvalues -- 3.97629 4.00040 4.07537 4.11259 4.12203 Alpha virt. eigenvalues -- 4.15598 4.16321 4.40278 4.54019 4.54675 Alpha virt. eigenvalues -- 4.59505 4.61732 4.69556 4.79084 4.82764 Alpha virt. eigenvalues -- 4.82847 5.08736 5.29829 5.30161 23.63230 Alpha virt. eigenvalues -- 23.75569 23.93465 24.00255 24.01097 24.03304 Alpha virt. eigenvalues -- 24.08596 24.08785 24.12734 24.13291 24.14753 Alpha virt. eigenvalues -- 24.26199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.406338 0.647094 -0.219138 -0.047517 -0.397847 0.262099 2 C 0.647094 5.067293 0.647094 -0.084509 -0.311980 -0.084509 3 C -0.219138 0.647094 5.406338 0.262099 -0.397847 -0.047517 4 C -0.047517 -0.084509 0.262099 7.148581 0.388716 -1.571982 5 C -0.397847 -0.311980 -0.397847 0.388716 6.553543 0.388716 6 C 0.262099 -0.084509 -0.047517 -1.571982 0.388716 7.148581 7 H -0.031921 0.016755 0.002631 -0.003408 -0.059087 0.416681 8 C 0.112504 -0.046339 0.112504 -0.169965 -0.947447 -0.169965 9 C 0.016913 0.002069 0.026980 -0.144263 -0.169965 0.257234 10 C -0.003582 0.003199 0.003839 0.026980 0.112504 0.016913 11 C 0.003199 -0.000063 0.003199 0.002069 -0.046339 0.002069 12 C 0.003839 0.003199 -0.003582 0.016913 0.112504 0.026980 13 C 0.026980 0.002069 0.016913 0.257234 -0.169965 -0.144263 14 H -0.002569 -0.000463 -0.000231 -0.009920 -0.013374 0.020324 15 H 0.000001 0.000014 -0.000127 -0.000406 0.004545 0.000396 16 H -0.000012 -0.000006 -0.000012 -0.000364 0.000415 -0.000364 17 H -0.000127 0.000014 0.000001 0.000396 0.004545 -0.000406 18 H -0.000231 -0.000463 -0.002569 0.020324 -0.013374 -0.009920 19 H 0.002631 0.016755 -0.031921 0.416681 -0.059087 -0.003408 20 H 0.015051 -0.055178 0.396826 -0.032447 0.012250 -0.004013 21 H -0.044204 0.403283 -0.044204 0.008307 0.004393 0.008307 22 H 0.396826 -0.055178 0.015051 -0.004013 0.012250 -0.032447 7 8 9 10 11 12 1 C -0.031921 0.112504 0.016913 -0.003582 0.003199 0.003839 2 C 0.016755 -0.046339 0.002069 0.003199 -0.000063 0.003199 3 C 0.002631 0.112504 0.026980 0.003839 0.003199 -0.003582 4 C -0.003408 -0.169965 -0.144263 0.026980 0.002069 0.016913 5 C -0.059087 -0.947447 -0.169965 0.112504 -0.046339 0.112504 6 C 0.416681 -0.169965 0.257234 0.016913 0.002069 0.026980 7 H 0.580278 -0.013374 -0.009920 -0.000231 -0.000463 -0.002569 8 C -0.013374 6.553543 0.388716 -0.397847 -0.311980 -0.397847 9 C -0.009920 0.388716 7.148581 0.262099 -0.084509 -0.047517 10 C -0.000231 -0.397847 0.262099 5.406338 0.647094 -0.219138 11 C -0.000463 -0.311980 -0.084509 0.647094 5.067293 0.647094 12 C -0.002569 -0.397847 -0.047517 -0.219138 0.647094 5.406338 13 C 0.020324 0.388716 -1.571982 -0.047517 -0.084509 0.262099 14 H 0.001345 -0.059087 -0.003408 0.002631 0.016755 -0.031921 15 H 0.000063 0.012250 -0.004013 0.015051 -0.055178 0.396826 16 H 0.000000 0.004393 0.008307 -0.044204 0.403283 -0.044204 17 H 0.000001 0.012250 -0.032447 0.396826 -0.055178 0.015051 18 H 0.000112 -0.059087 0.416681 -0.031921 0.016755 0.002631 19 H -0.000459 -0.013374 0.020324 -0.002569 -0.000463 -0.000231 20 H 0.000103 0.004545 0.000396 0.000001 0.000014 -0.000127 21 H -0.000407 0.000415 -0.000364 -0.000012 -0.000006 -0.000012 22 H -0.006679 0.004545 -0.000406 -0.000127 0.000014 0.000001 13 14 15 16 17 18 1 C 0.026980 -0.002569 0.000001 -0.000012 -0.000127 -0.000231 2 C 0.002069 -0.000463 0.000014 -0.000006 0.000014 -0.000463 3 C 0.016913 -0.000231 -0.000127 -0.000012 0.000001 -0.002569 4 C 0.257234 -0.009920 -0.000406 -0.000364 0.000396 0.020324 5 C -0.169965 -0.013374 0.004545 0.000415 0.004545 -0.013374 6 C -0.144263 0.020324 0.000396 -0.000364 -0.000406 -0.009920 7 H 0.020324 0.001345 0.000063 0.000000 0.000001 0.000112 8 C 0.388716 -0.059087 0.012250 0.004393 0.012250 -0.059087 9 C -1.571982 -0.003408 -0.004013 0.008307 -0.032447 0.416681 10 C -0.047517 0.002631 0.015051 -0.044204 0.396826 -0.031921 11 C -0.084509 0.016755 -0.055178 0.403283 -0.055178 0.016755 12 C 0.262099 -0.031921 0.396826 -0.044204 0.015051 0.002631 13 C 7.148581 0.416681 -0.032447 0.008307 -0.004013 -0.003408 14 H 0.416681 0.580278 -0.006679 -0.000407 0.000103 -0.000459 15 H -0.032447 -0.006679 0.593192 -0.005990 -0.000427 0.000103 16 H 0.008307 -0.000407 -0.005990 0.593487 -0.005990 -0.000407 17 H -0.004013 0.000103 -0.000427 -0.005990 0.593192 -0.006679 18 H -0.003408 -0.000459 0.000103 -0.000407 -0.006679 0.580278 19 H -0.009920 0.000112 0.000001 0.000000 0.000063 0.001345 20 H -0.000406 0.000001 0.000000 0.000000 0.000000 0.000063 21 H -0.000364 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000396 0.000063 0.000000 0.000000 0.000000 0.000001 19 20 21 22 1 C 0.002631 0.015051 -0.044204 0.396826 2 C 0.016755 -0.055178 0.403283 -0.055178 3 C -0.031921 0.396826 -0.044204 0.015051 4 C 0.416681 -0.032447 0.008307 -0.004013 5 C -0.059087 0.012250 0.004393 0.012250 6 C -0.003408 -0.004013 0.008307 -0.032447 7 H -0.000459 0.000103 -0.000407 -0.006679 8 C -0.013374 0.004545 0.000415 0.004545 9 C 0.020324 0.000396 -0.000364 -0.000406 10 C -0.002569 0.000001 -0.000012 -0.000127 11 C -0.000463 0.000014 -0.000006 0.000014 12 C -0.000231 -0.000127 -0.000012 0.000001 13 C -0.009920 -0.000406 -0.000364 0.000396 14 H 0.000112 0.000001 0.000000 0.000063 15 H 0.000001 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000063 0.000000 0.000000 0.000000 18 H 0.001345 0.000063 0.000000 0.000001 19 H 0.580278 -0.006679 -0.000407 0.000103 20 H -0.006679 0.593192 -0.005990 -0.000427 21 H -0.000407 -0.005990 0.593487 -0.005990 22 H 0.000103 -0.000427 -0.005990 0.593192 Mulliken charges: 1 1 C -0.146326 2 C -0.170150 3 C -0.146326 4 C -0.479503 5 C 0.991932 6 C -0.479503 7 H 0.090226 8 C 0.991932 9 C -0.479503 10 C -0.146326 11 C -0.170150 12 C -0.146326 13 C -0.479503 14 H 0.090226 15 H 0.082826 16 H 0.083771 17 H 0.082826 18 H 0.090226 19 H 0.090226 20 H 0.082826 21 H 0.083771 22 H 0.082826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063499 2 C -0.086379 3 C -0.063499 4 C -0.389277 5 C 0.991932 6 C -0.389277 8 C 0.991932 9 C -0.389277 10 C -0.063499 11 C -0.086379 12 C -0.063499 13 C -0.389277 Electronic spatial extent (au): = 2304.1916 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= -75.6463 YY= -64.4815 ZZ= -63.0870 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9080 YY= 3.2567 ZZ= 4.6513 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= -11.5979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -162.6079 YYYY= -508.0073 ZZZZ= -2346.8754 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -114.0231 XXZZ= -499.5003 YYZZ= -485.3919 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.004876189152D+02 E-N=-2.275683538282D+03 KE= 4.613982177022D+02 Symmetry A KE= 1.495713632994D+02 Symmetry B1 KE= 1.468582307427D+02 Symmetry B2 KE= 8.226884973524D+01 Symmetry B3 KE= 8.269977392482D+01 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-311+G(2d,p)\C12H10\ZDANOVSKAIA\25-Ma y-2017\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\1. Biphenyl\\0 ,1\C\C,1,1.39117314\C,2,1.39117314,1,119.4288361\C,3,1.389632197,2,120 .2648615,1,-0.02594797,0\C,4,1.400211992,3,120.9737192,2,0.05247103,0\ C,1,1.389632197,2,120.2648615,3,-0.02594797,0\H,6,1.08351753,1,119.537 337,2,178.564061,0\C,5,1.483806,6,120.9530142,1,179.9738504,0\C,8,1.40 0211992,5,120.9530142,6,-139.5031286,0\C,9,1.389632197,8,120.9737192,5 ,179.9738504,0\C,10,1.39117314,9,120.2648615,8,0.05247103,0\C,11,1.391 17314,10,119.4288361,9,-0.02594797,0\C,12,1.389632197,11,120.2648615,1 0,-0.02594797,0\H,13,1.08351753,12,119.537337,11,178.564061,0\H,12,1.0 83780715,11,120.0644003,10,179.4515598,0\H,11,1.083439,10,120.2855819, 9,179.974052,0\H,10,1.083780715,9,119.6686887,8,-179.427105,0\H,9,1.08 351753,8,119.472378,13,-178.5386944,0\H,4,1.08351753,5,119.472378,6,-1 78.5386944,0\H,3,1.083780715,4,119.6686887,5,-179.427105,0\H,2,1.08343 9,1,120.2855819,6,179.974052,0\H,1,1.083780715,2,120.0644003,3,179.451 5598,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-463.4353333\RMSD=4.006e -09\Dipole=0.,0.,0.\Quadrupole=2.9409379,-4.8827293,1.9417914,-1.36069 62,-0.8855572,-2.3298982\PG=D02 [C2(H1C1C1.C1C1H1),X(C8H8)]\\@ Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 0 hours 18 minutes 59.9 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Thu May 25 10:26:49 2017.