Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608907/Gau-26800.inp" -scrdir="/scratch/webmo-5066/608907/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26801. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 3-Mar-2019 ****************************************** --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,74=-5/1,2,3,8; 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; ----------- para-xylene ----------- 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 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 C 5 B9 4 A8 3 D7 0 H 10 B10 5 A9 4 D8 0 H 10 B11 5 A10 4 D9 0 H 10 B12 5 A11 4 D10 0 H 4 B13 5 A12 6 D11 0 H 3 B14 4 A13 5 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.54 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.09 B9 1.54 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 109.47122 A10 109.47122 A11 109.47122 A12 120. A13 120. A14 109.47122 A15 109.47122 A16 109.47122 D1 180. D2 0. D3 0. D4 0. D5 -180. D6 -180. D7 -180. D8 180. D9 -60. D10 60. D11 180. D12 180. D13 180. D14 -60. D15 60. 6 tetrahedral angles replaced. 6 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.233653 0.000000 2.252250 4 6 0 1.233653 0.000000 3.676750 5 6 0 0.000000 0.000000 4.389000 6 6 0 -1.233653 0.000000 3.676750 7 6 0 -1.233653 0.000000 2.252250 8 1 0 -2.177621 0.000000 1.707250 9 1 0 -2.177621 0.000000 4.221750 10 6 0 0.000000 0.000000 5.929000 11 1 0 -1.027662 0.000000 6.292333 12 1 0 0.513831 -0.889981 6.292333 13 1 0 0.513831 0.889981 6.292333 14 1 0 2.177621 0.000000 4.221750 15 1 0 2.177621 0.000000 1.707250 16 1 0 -1.027662 0.000000 -0.363333 17 1 0 0.513831 0.889981 -0.363333 18 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.567982 1.424500 0.000000 4 C 3.878194 2.467306 1.424500 0.000000 5 C 4.389000 2.849000 2.467306 1.424500 0.000000 6 C 3.878194 2.467306 2.849000 2.467306 1.424500 7 C 2.567982 1.424500 2.467306 2.849000 2.467306 8 H 2.767081 2.184034 3.454536 3.939000 3.454536 9 H 4.750285 3.454536 3.939000 3.454536 2.184034 10 C 5.929000 4.389000 3.878194 2.567982 1.540000 11 H 6.375700 4.862177 4.629883 3.457575 2.163046 12 H 6.375700 4.862177 4.199105 2.855081 2.163046 13 H 6.375700 4.862177 4.199105 2.855081 2.163046 14 H 4.750285 3.454536 2.184034 1.090000 2.184034 15 H 2.767081 2.184034 1.090000 2.184034 3.454536 16 H 1.090000 2.163046 3.457575 4.629883 4.862177 17 H 1.090000 2.163046 2.855081 4.199105 4.862177 18 H 1.090000 2.163046 2.855081 4.199105 4.862177 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 H 1.090000 2.184034 2.514500 0.000000 10 C 2.567982 3.878194 4.750285 2.767081 0.000000 11 H 2.623682 4.045331 4.727092 2.368485 1.090000 12 H 3.269104 4.490884 5.390637 3.510455 1.090000 13 H 3.269104 4.490884 5.390637 3.510455 1.090000 14 H 3.454536 3.939000 5.029000 4.355242 2.767081 15 H 3.939000 3.454536 4.355242 5.029000 4.750285 16 H 4.045331 2.623682 2.368485 4.727092 6.375700 17 H 4.490884 3.269104 3.510455 5.390637 6.375700 18 H 4.490884 3.269104 3.510455 5.390637 6.375700 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 1.779963 1.779963 0.000000 14 H 3.815908 2.801353 2.801353 0.000000 15 H 5.594357 4.958150 4.958150 2.514500 0.000000 16 H 6.655667 6.889569 6.889569 5.594357 3.815908 17 H 6.889569 6.889569 6.655667 4.958150 2.801353 18 H 6.889569 6.655667 6.889569 4.958150 2.801353 16 17 18 16 H 0.000000 17 H 1.779963 0.000000 18 H 1.779963 1.779963 0.000000 Stoichiometry C8H10 Framework group C2V[SGV(C8H6),X(H4)] Deg. of freedom 16 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.964500 0.000000 2 6 0 0.000000 1.424500 0.000000 3 6 0 0.000000 0.712250 -1.233653 4 6 0 -0.000000 -0.712250 -1.233653 5 6 0 -0.000000 -1.424500 0.000000 6 6 0 -0.000000 -0.712250 1.233653 7 6 0 0.000000 0.712250 1.233653 8 1 0 -0.000000 1.257250 2.177621 9 1 0 -0.000000 -1.257250 2.177621 10 6 0 -0.000000 -2.964500 0.000000 11 1 0 -0.000000 -3.327833 1.027662 12 1 0 -0.889981 -3.327833 -0.513831 13 1 0 0.889981 -3.327833 -0.513831 14 1 0 0.000000 -1.257250 -2.177621 15 1 0 0.000000 1.257250 -2.177621 16 1 0 0.000000 3.327833 1.027662 17 1 0 0.889981 3.327833 -0.513831 18 1 0 -0.889981 3.327833 -0.513831 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1279462 1.4018777 1.1164421 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 52 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 52 symmetry adapted basis functions of B2 symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9539223615 Hartrees. NAtoms= 18 NActive= 18 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 5.33D-04 NBF= 52 18 18 52 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 52 18 18 52 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B1) (B1) (A2) Virtual (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A2) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=61630463. 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) = -310.878586496 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0114 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 140 NOA= 29 NOB= 29 NVA= 111 NVB= 111 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in symmetry-blocked form, NReq=61637523. 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 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.07D-13 3.33D-08 XBig12= 9.79D+00 1.13D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.07D-13 3.33D-08 XBig12= 1.21D-02 3.84D-02. 3 vectors produced by pass 2 Test12= 1.07D-13 3.33D-08 XBig12= 2.92D-05 1.90D-03. 3 vectors produced by pass 3 Test12= 1.07D-13 3.33D-08 XBig12= 3.95D-08 1.30D-04. 3 vectors produced by pass 4 Test12= 1.07D-13 3.33D-08 XBig12= 1.13D-10 3.73D-06. 3 vectors produced by pass 5 Test12= 1.07D-13 3.33D-08 XBig12= 3.11D-13 3.76D-07. InvSVY: IOpt=1 It= 1 EMax= 2.25D-17 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 166.6883 Anisotropy = 34.9258 XX= 146.6016 YX= -0.0000 ZX= -0.0000 XY= -0.0000 YY= 189.7028 ZY= 5.0749 XZ= -0.0000 YZ= 0.2394 ZZ= 163.7605 Eigenvalues: 146.6016 163.4912 189.9722 2 C Isotropic = 54.6089 Anisotropy = 178.0239 XX= 173.2915 YX= -0.0000 ZX= -0.0000 XY= -0.0000 YY= -34.5591 ZY= -1.8620 XZ= 0.0000 YZ= 0.3077 ZZ= 25.0943 Eigenvalues: -34.5693 25.1044 173.2915 3 C Isotropic = 62.4496 Anisotropy = 156.5820 XX= 166.8376 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= 32.4707 ZY= 33.7873 XZ= 0.0000 YZ= 43.5324 ZZ= -11.9594 Eigenvalues: -34.3324 54.8437 166.8376 4 C Isotropic = 62.4496 Anisotropy = 156.5820 XX= 166.8376 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 32.4707 ZY= -33.7873 XZ= 0.0000 YZ= -43.5324 ZZ= -11.9594 Eigenvalues: -34.3324 54.8437 166.8376 5 C Isotropic = 54.6089 Anisotropy = 178.0239 XX= 173.2915 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= -34.5591 ZY= 1.8620 XZ= 0.0000 YZ= -0.3077 ZZ= 25.0943 Eigenvalues: -34.5693 25.1044 173.2915 6 C Isotropic = 61.5143 Anisotropy = 145.8460 XX= 158.7449 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 37.5212 ZY= 37.3805 XZ= 0.0000 YZ= 42.7622 ZZ= -11.7233 Eigenvalues: -34.1326 59.9305 158.7449 7 C Isotropic = 61.5143 Anisotropy = 145.8460 XX= 158.7449 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 37.5212 ZY= -37.3805 XZ= 0.0000 YZ= -42.7622 ZZ= -11.7233 Eigenvalues: -34.1326 59.9305 158.7449 8 H Isotropic = 24.9939 Anisotropy = 6.3622 XX= 21.8878 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= 28.0884 ZY= -2.2982 XZ= 0.0000 YZ= -2.1072 ZZ= 25.0055 Eigenvalues: 21.8878 23.8585 29.2354 9 H Isotropic = 24.9939 Anisotropy = 6.3622 XX= 21.8878 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= 28.0884 ZY= 2.2982 XZ= 0.0000 YZ= 2.1072 ZZ= 25.0055 Eigenvalues: 21.8878 23.8585 29.2354 10 C Isotropic = 166.6883 Anisotropy = 34.9258 XX= 146.6016 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 189.7028 ZY= -5.0749 XZ= 0.0000 YZ= -0.2394 ZZ= 163.7605 Eigenvalues: 146.6016 163.4912 189.9722 11 H Isotropic = 30.4877 Anisotropy = 6.6737 XX= 25.9017 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= 32.0623 ZY= -3.2761 XZ= -0.0000 YZ= -0.7898 ZZ= 33.4990 Eigenvalues: 25.9017 30.6246 34.9368 12 H Isotropic = 29.8571 Anisotropy = 7.6786 XX= 29.0547 YX= 4.0511 ZX= 2.9238 XY= 3.0141 YY= 31.5558 ZY= 1.4064 XZ= 2.4155 YZ= 0.4355 ZZ= 28.9609 Eigenvalues: 25.5751 29.0200 34.9762 13 H Isotropic = 29.8571 Anisotropy = 7.6786 XX= 29.0547 YX= -4.0511 ZX= -2.9238 XY= -3.0141 YY= 31.5558 ZY= 1.4064 XZ= -2.4155 YZ= 0.4355 ZZ= 28.9609 Eigenvalues: 25.5751 29.0200 34.9762 14 H Isotropic = 24.7860 Anisotropy = 6.8670 XX= 21.4165 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 28.0746 ZY= -2.6939 XZ= 0.0000 YZ= -2.1220 ZZ= 24.8671 Eigenvalues: 21.4165 23.5777 29.3640 15 H Isotropic = 24.7860 Anisotropy = 6.8670 XX= 21.4165 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 28.0746 ZY= 2.6939 XZ= 0.0000 YZ= 2.1220 ZZ= 24.8671 Eigenvalues: 21.4165 23.5777 29.3640 16 H Isotropic = 30.4877 Anisotropy = 6.6737 XX= 25.9017 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 32.0623 ZY= 3.2761 XZ= -0.0000 YZ= 0.7898 ZZ= 33.4990 Eigenvalues: 25.9017 30.6246 34.9368 17 H Isotropic = 29.8571 Anisotropy = 7.6786 XX= 29.0547 YX= 4.0511 ZX= -2.9238 XY= 3.0141 YY= 31.5558 ZY= -1.4064 XZ= -2.4155 YZ= -0.4355 ZZ= 28.9609 Eigenvalues: 25.5751 29.0200 34.9762 18 H Isotropic = 29.8571 Anisotropy = 7.6786 XX= 29.0547 YX= -4.0511 ZX= 2.9238 XY= -3.0141 YY= 31.5558 ZY= -1.4064 XZ= 2.4155 YZ= -0.4355 ZZ= 28.9609 Eigenvalues: 25.5751 29.0200 34.9762 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 (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B1) (A2) Virtual (A2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A2) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A2) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19496 -10.19496 -10.18715 -10.18670 -10.18664 Alpha occ. eigenvalues -- -10.18619 -10.17928 -10.17927 -0.83590 -0.77044 Alpha occ. eigenvalues -- -0.72884 -0.70824 -0.64537 -0.59714 -0.56016 Alpha occ. eigenvalues -- -0.47554 -0.45507 -0.44979 -0.41803 -0.41275 Alpha occ. eigenvalues -- -0.41117 -0.39874 -0.37607 -0.36750 -0.33280 Alpha occ. eigenvalues -- -0.33043 -0.32389 -0.23825 -0.22270 Alpha virt. eigenvalues -- -0.00021 0.00749 0.10033 0.11479 0.13438 Alpha virt. eigenvalues -- 0.13667 0.13679 0.15796 0.18298 0.18522 Alpha virt. eigenvalues -- 0.18689 0.19457 0.20838 0.22172 0.24397 Alpha virt. eigenvalues -- 0.31678 0.31933 0.33744 0.34489 0.48197 Alpha virt. eigenvalues -- 0.48260 0.51431 0.51626 0.52606 0.54109 Alpha virt. eigenvalues -- 0.56696 0.58955 0.59251 0.59427 0.62224 Alpha virt. eigenvalues -- 0.62522 0.62655 0.66500 0.70537 0.70753 Alpha virt. eigenvalues -- 0.71984 0.72754 0.74377 0.75249 0.78766 Alpha virt. eigenvalues -- 0.82108 0.84516 0.88011 0.88686 0.89028 Alpha virt. eigenvalues -- 0.89968 0.91978 0.92500 0.94968 0.96580 Alpha virt. eigenvalues -- 0.98224 1.00038 1.00480 1.10616 1.13392 Alpha virt. eigenvalues -- 1.17090 1.17516 1.19021 1.26793 1.29570 Alpha virt. eigenvalues -- 1.38001 1.41632 1.43213 1.45427 1.46284 Alpha virt. eigenvalues -- 1.48179 1.48924 1.51834 1.77342 1.79017 Alpha virt. eigenvalues -- 1.81509 1.85866 1.86557 1.88957 1.89887 Alpha virt. eigenvalues -- 1.92015 1.93367 1.96967 2.00861 2.05594 Alpha virt. eigenvalues -- 2.12571 2.12951 2.14526 2.15538 2.22259 Alpha virt. eigenvalues -- 2.28413 2.28772 2.28824 2.32629 2.33461 Alpha virt. eigenvalues -- 2.36375 2.36849 2.39993 2.58349 2.59238 Alpha virt. eigenvalues -- 2.61896 2.72420 2.76296 2.77232 2.78081 Alpha virt. eigenvalues -- 2.88867 3.04496 3.33785 4.06338 4.11574 Alpha virt. eigenvalues -- 4.11950 4.21632 4.28108 4.33508 4.43836 Alpha virt. eigenvalues -- 4.69141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.191462 0.349422 -0.064039 0.005424 0.000374 0.006526 2 C 0.349422 4.654971 0.534798 -0.023370 -0.025739 -0.029105 3 C -0.064039 0.534798 4.978965 0.497645 -0.023370 -0.045250 4 C 0.005424 -0.023370 0.497645 4.978965 0.534798 -0.027989 5 C 0.000374 -0.025739 -0.023370 0.534798 4.654971 0.558073 6 C 0.006526 -0.029105 -0.045250 -0.027989 0.558073 4.965296 7 C -0.050522 0.558073 -0.027989 -0.045250 -0.029105 0.489719 8 H -0.009798 -0.039527 0.005238 0.000498 0.003498 -0.041768 9 H -0.000164 0.003498 0.000498 0.005238 -0.039527 0.349475 10 C 0.000001 0.000374 0.005424 -0.064039 0.349422 -0.050522 11 H -0.000000 0.000002 -0.000145 0.003603 -0.030135 -0.003102 12 H -0.000000 0.000024 -0.000014 -0.002680 -0.028477 0.000678 13 H -0.000000 0.000024 -0.000014 -0.002680 -0.028477 0.000678 14 H -0.000155 0.003315 -0.040840 0.354992 -0.046212 0.004829 15 H -0.007004 -0.046212 0.354992 -0.040840 0.003315 0.000525 16 H 0.365848 -0.030135 0.003603 -0.000145 0.000002 0.000132 17 H 0.365476 -0.028477 -0.002680 -0.000014 0.000024 -0.000174 18 H 0.365476 -0.028477 -0.002680 -0.000014 0.000024 -0.000174 7 8 9 10 11 12 1 C -0.050522 -0.009798 -0.000164 0.000001 -0.000000 -0.000000 2 C 0.558073 -0.039527 0.003498 0.000374 0.000002 0.000024 3 C -0.027989 0.005238 0.000498 0.005424 -0.000145 -0.000014 4 C -0.045250 0.000498 0.005238 -0.064039 0.003603 -0.002680 5 C -0.029105 0.003498 -0.039527 0.349422 -0.030135 -0.028477 6 C 0.489719 -0.041768 0.349475 -0.050522 -0.003102 0.000678 7 C 4.965296 0.349475 -0.041768 0.006526 0.000132 -0.000174 8 H 0.349475 0.606342 -0.004169 -0.000164 -0.000006 0.000003 9 H -0.041768 -0.004169 0.606342 -0.009798 0.006983 0.000131 10 C 0.006526 -0.000164 -0.009798 5.191462 0.365848 0.365476 11 H 0.000132 -0.000006 0.006983 0.365848 0.557246 -0.026774 12 H -0.000174 0.000003 0.000131 0.365476 -0.026774 0.559001 13 H -0.000174 0.000003 0.000131 0.365476 -0.026774 -0.031036 14 H 0.000525 0.000016 -0.000151 -0.007004 0.000026 0.001942 15 H 0.004829 -0.000151 0.000016 -0.000155 0.000002 0.000000 16 H -0.003102 0.006983 -0.000006 -0.000000 0.000000 -0.000000 17 H 0.000678 0.000131 0.000003 -0.000000 -0.000000 0.000000 18 H 0.000678 0.000131 0.000003 -0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000155 -0.007004 0.365848 0.365476 0.365476 2 C 0.000024 0.003315 -0.046212 -0.030135 -0.028477 -0.028477 3 C -0.000014 -0.040840 0.354992 0.003603 -0.002680 -0.002680 4 C -0.002680 0.354992 -0.040840 -0.000145 -0.000014 -0.000014 5 C -0.028477 -0.046212 0.003315 0.000002 0.000024 0.000024 6 C 0.000678 0.004829 0.000525 0.000132 -0.000174 -0.000174 7 C -0.000174 0.000525 0.004829 -0.003102 0.000678 0.000678 8 H 0.000003 0.000016 -0.000151 0.006983 0.000131 0.000131 9 H 0.000131 -0.000151 0.000016 -0.000006 0.000003 0.000003 10 C 0.365476 -0.007004 -0.000155 -0.000000 -0.000000 -0.000000 11 H -0.026774 0.000026 0.000002 0.000000 -0.000000 -0.000000 12 H -0.031036 0.001942 0.000000 -0.000000 0.000000 -0.000000 13 H 0.559001 0.001942 0.000000 -0.000000 -0.000000 0.000000 14 H 0.001942 0.607374 -0.004224 0.000002 0.000000 0.000000 15 H 0.000000 -0.004224 0.607374 0.000026 0.001942 0.001942 16 H -0.000000 0.000002 0.000026 0.557246 -0.026774 -0.026774 17 H -0.000000 0.000000 0.001942 -0.026774 0.559001 -0.031036 18 H 0.000000 0.000000 0.001942 -0.026774 -0.031036 0.559001 Mulliken charges: 1 1 C -0.518328 2 C 0.146540 3 C -0.174142 4 C -0.174142 5 C 0.146540 6 C -0.177848 7 C -0.177848 8 H 0.123266 9 H 0.123266 10 C -0.518328 11 H 0.153093 12 H 0.161899 13 H 0.161899 14 H 0.123621 15 H 0.123621 16 H 0.153093 17 H 0.161899 18 H 0.161899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041437 2 C 0.146540 3 C -0.050521 4 C -0.050521 5 C 0.146540 6 C -0.054582 7 C -0.054582 10 C -0.041437 Electronic spatial extent (au): = 1091.8706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0874 Tot= 0.0874 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2883 YY= -44.1587 ZZ= -44.6641 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5846 YY= 2.5450 ZZ= 2.0396 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8412 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1609 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4795 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.5258 YYYY= -1104.9397 ZZZZ= -309.1360 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -191.3773 XXZZ= -71.7677 YYZZ= -225.5581 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.349539223615D+02 E-N=-1.388544426269D+03 KE= 3.073601850940D+02 Symmetry A1 KE= 1.510471185394D+02 Symmetry A2 KE= 4.252686548930D+00 Symmetry B1 KE= 6.034649799607D+00 Symmetry B2 KE= 1.460257302061D+02 1\1\GINC-COMPUTE-2-47\SP\RB3LYP\6-31G(d)\C8H10\AVANAARTSEN\03-Mar-2019 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\para-xylene\\0,1\C\C,1,1. 54\C,2,1.4245,1,120.\C,3,1.4245,2,120.,1,180.,0\C,4,1.4245,3,120.,2,0. ,0\C,5,1.4245,4,120.,3,0.,0\C,2,1.4245,3,120.,4,0.,0\H,7,1.09,2,120.,3 ,-180.,0\H,6,1.09,7,120.,2,-180.,0\C,5,1.54,4,120.,3,-180.,0\H,10,1.09 ,5,109.47122063,4,180.,0\H,10,1.09,5,109.47122063,4,-60.,0\H,10,1.09,5 ,109.47122063,4,60.,0\H,4,1.09,5,120.,6,180.,0\H,3,1.09,4,120.,5,180., 0\H,1,1.09,2,109.47122063,3,180.,0\H,1,1.09,2,109.47122063,3,-60.,0\H, 1,1.09,2,109.47122063,3,60.,0\\Version=ES64L-G16RevB.01\State=1-A1\HF= -310.8785865\RMSD=1.513e-09\Dipole=0.0343698,0.,0.\Quadrupole=1.516382 9,-3.4085274,1.8921445,0.,0.,0.\PG=C02V [SGV(C8H6),X(H4)]\\@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 0 minutes 51.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 51.1 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 17:43:51 2019.