Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608908/Gau-26833.inp" -scrdir="/scratch/webmo-5066/608908/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26834. 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; ------------ ortho-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 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 C 3 B11 2 A10 7 D9 0 H 12 B12 3 A11 2 D10 0 H 12 B13 3 A12 2 D11 0 H 12 B14 3 A13 2 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 1.09 B10 1.09 B11 1.54 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 120. A10 120. A11 109.47122 A12 109.47122 A13 109.47122 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 -180. D10 -180. D11 -60. D12 60. 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 1 0 0.000000 -0.000000 5.479000 11 1 0 2.177621 -0.000000 4.221750 12 6 0 2.567332 -0.000000 1.482250 13 1 0 3.395819 -0.000000 2.190565 14 1 0 2.625073 -0.889981 0.855593 15 1 0 2.625073 0.889981 0.855593 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 H 5.479000 3.939000 3.454536 2.184034 1.090000 11 H 4.750285 3.454536 2.184034 1.090000 2.184034 12 C 2.964500 2.567982 1.540000 2.567982 3.878194 13 H 4.041059 3.457575 2.163046 2.623682 4.045331 14 H 2.900881 2.855081 2.163046 3.269104 4.490884 15 H 2.900881 2.855081 2.163046 3.269104 4.490884 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 H 2.184034 3.454536 4.355242 2.514500 0.000000 11 H 3.454536 3.939000 5.029000 4.355242 2.514500 12 C 4.389000 3.878194 4.750285 5.479000 4.750285 13 H 4.862177 4.629883 5.594357 5.932027 4.727092 14 H 4.862177 4.199105 4.958150 5.932027 5.390637 15 H 4.862177 4.199105 4.958150 5.932027 5.390637 16 H 4.045331 2.623682 2.368485 4.727092 5.932027 17 H 4.490884 3.269104 3.510455 5.390637 5.932027 18 H 4.490884 3.269104 3.510455 5.390637 5.932027 11 12 13 14 15 11 H 0.000000 12 C 2.767081 0.000000 13 H 2.368485 1.090000 0.000000 14 H 3.510455 1.090000 1.779963 0.000000 15 H 3.510455 1.090000 1.779963 1.779963 0.000000 16 H 5.594357 4.041059 5.107796 3.952255 3.952255 17 H 4.958150 2.900881 3.952255 3.018508 2.437852 18 H 4.958150 2.900881 3.952255 2.437852 3.018508 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 1.482250 -1.813114 2 6 0 0.000000 0.712250 -0.479435 3 6 0 -0.000000 -0.712250 -0.479435 4 6 0 0.000000 -1.424500 0.754219 5 6 0 0.000000 -0.712250 1.987872 6 6 0 0.000000 0.712250 1.987872 7 6 0 0.000000 1.424500 0.754219 8 1 0 0.000000 2.514500 0.754219 9 1 0 0.000000 1.257250 2.931839 10 1 0 -0.000000 -1.257250 2.931839 11 1 0 -0.000000 -2.514500 0.754219 12 6 0 -0.000000 -1.482250 -1.813114 13 1 0 0.000000 -2.553898 -1.613939 14 1 0 -0.889981 -1.218926 -2.384685 15 1 0 0.889981 -1.218926 -2.384685 16 1 0 0.000000 2.553898 -1.613939 17 1 0 0.889981 1.218926 -2.384685 18 1 0 -0.889981 1.218926 -2.384685 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0808131 2.0842436 1.2630350 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 340.3246833126 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= 5.07D-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) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) Virtual (B1) (A2) (A2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (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) = -310.878424217 A.U. after 13 cycles NFock= 13 Conv=0.44D-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=61637509. 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= 1.00D+01 9.27D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.07D-13 3.33D-08 XBig12= 1.61D-02 7.28D-02. 3 vectors produced by pass 2 Test12= 1.07D-13 3.33D-08 XBig12= 7.87D-05 3.70D-03. 3 vectors produced by pass 3 Test12= 1.07D-13 3.33D-08 XBig12= 9.19D-08 9.57D-05. 3 vectors produced by pass 4 Test12= 1.07D-13 3.33D-08 XBig12= 1.32D-10 3.34D-06. 3 vectors produced by pass 5 Test12= 1.07D-13 3.33D-08 XBig12= 1.89D-13 1.29D-07. InvSVY: IOpt=1 It= 1 EMax= 4.51D-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 = 167.4887 Anisotropy = 25.1020 XX= 153.8730 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 171.9876 ZY= -10.1973 XZ= 0.0000 YZ= -9.1118 ZZ= 176.6056 Eigenvalues: 153.8730 164.3698 184.2234 2 C Isotropic = 53.9602 Anisotropy = 173.6204 XX= 169.7072 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 10.7879 ZY= 29.4795 XZ= 0.0000 YZ= 27.1887 ZZ= -18.6144 Eigenvalues: -35.8342 28.0077 169.7072 3 C Isotropic = 53.9602 Anisotropy = 173.6204 XX= 169.7072 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 10.7879 ZY= -29.4795 XZ= 0.0000 YZ= -27.1887 ZZ= -18.6144 Eigenvalues: -35.8342 28.0077 169.7072 4 C Isotropic = 61.5266 Anisotropy = 146.7174 XX= 159.3382 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= -34.8325 ZY= -0.3850 XZ= -0.0000 YZ= 3.7625 ZZ= 60.0742 Eigenvalues: -34.8626 60.1043 159.3382 5 C Isotropic = 64.0383 Anisotropy = 165.1395 XX= 174.1314 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 31.5539 ZY= 37.0333 XZ= -0.0000 YZ= 36.9325 ZZ= -13.5702 Eigenvalues: -34.3299 52.3136 174.1314 6 C Isotropic = 64.0383 Anisotropy = 165.1395 XX= 174.1314 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= 31.5539 ZY= -37.0333 XZ= 0.0000 YZ= -36.9325 ZZ= -13.5702 Eigenvalues: -34.3299 52.3136 174.1314 7 C Isotropic = 61.5266 Anisotropy = 146.7174 XX= 159.3382 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= -34.8325 ZY= 0.3850 XZ= 0.0000 YZ= -3.7625 ZZ= 60.0742 Eigenvalues: -34.8626 60.1043 159.3382 8 H Isotropic = 24.8562 Anisotropy = 6.6050 XX= 21.5151 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 23.8031 ZY= 0.0072 XZ= 0.0000 YZ= 0.4367 ZZ= 29.2505 Eigenvalues: 21.5151 23.7940 29.2596 9 H Isotropic = 24.8874 Anisotropy = 4.4746 XX= 21.7656 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 26.9756 ZY= -1.3465 XZ= -0.0000 YZ= -1.2952 ZZ= 25.9211 Eigenvalues: 21.7656 25.0262 27.8705 10 H Isotropic = 24.8874 Anisotropy = 4.4746 XX= 21.7656 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 26.9756 ZY= 1.3465 XZ= 0.0000 YZ= 1.2952 ZZ= 25.9211 Eigenvalues: 21.7656 25.0262 27.8705 11 H Isotropic = 24.8562 Anisotropy = 6.6050 XX= 21.5151 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= 23.8031 ZY= -0.0072 XZ= 0.0000 YZ= -0.4367 ZZ= 29.2505 Eigenvalues: 21.5151 23.7940 29.2596 12 C Isotropic = 167.4887 Anisotropy = 25.1020 XX= 153.8730 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 171.9876 ZY= 10.1973 XZ= -0.0000 YZ= 9.1118 ZZ= 176.6056 Eigenvalues: 153.8730 164.3698 184.2234 13 H Isotropic = 30.2817 Anisotropy = 7.3659 XX= 25.3896 YX= -0.0000 ZX= -0.0000 XY= -0.0000 YY= 35.1909 ZY= -1.0188 XZ= 0.0000 YZ= 0.8559 ZZ= 30.2645 Eigenvalues: 25.3896 30.2632 35.1923 14 H Isotropic = 30.0482 Anisotropy = 7.0106 XX= 29.3597 YX= 0.3151 ZX= 5.2514 XY= -0.0618 YY= 29.9404 ZY= 0.9409 XZ= 3.7755 YZ= 0.0703 ZZ= 30.8445 Eigenvalues: 25.5159 29.9068 34.7219 15 H Isotropic = 30.0482 Anisotropy = 7.0106 XX= 29.3597 YX= -0.3151 ZX= -5.2514 XY= 0.0618 YY= 29.9404 ZY= 0.9409 XZ= -3.7755 YZ= 0.0703 ZZ= 30.8445 Eigenvalues: 25.5159 29.9068 34.7219 16 H Isotropic = 30.2817 Anisotropy = 7.3659 XX= 25.3896 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= 35.1909 ZY= 1.0188 XZ= 0.0000 YZ= -0.8559 ZZ= 30.2645 Eigenvalues: 25.3896 30.2632 35.1923 17 H Isotropic = 30.0482 Anisotropy = 7.0106 XX= 29.3597 YX= 0.3151 ZX= -5.2514 XY= -0.0618 YY= 29.9404 ZY= -0.9409 XZ= -3.7755 YZ= -0.0703 ZZ= 30.8445 Eigenvalues: 25.5159 29.9068 34.7219 18 H Isotropic = 30.0482 Anisotropy = 7.0106 XX= 29.3597 YX= -0.3151 ZX= 5.2514 XY= 0.0618 YY= 29.9404 ZY= -0.9409 XZ= 3.7755 YZ= -0.0703 ZZ= 30.8445 Eigenvalues: 25.5159 29.9068 34.7219 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 (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19468 -10.19423 -10.18737 -10.18703 -10.18666 Alpha occ. eigenvalues -- -10.18657 -10.18137 -10.18136 -0.83754 -0.76153 Alpha occ. eigenvalues -- -0.74833 -0.68842 -0.66342 -0.58634 -0.56190 Alpha occ. eigenvalues -- -0.48517 -0.45778 -0.44389 -0.43205 -0.40426 Alpha occ. eigenvalues -- -0.40093 -0.38832 -0.38515 -0.37926 -0.33418 Alpha occ. eigenvalues -- -0.33092 -0.32256 -0.23459 -0.22665 Alpha virt. eigenvalues -- 0.00500 0.00536 0.09429 0.10499 0.13025 Alpha virt. eigenvalues -- 0.13924 0.14984 0.15075 0.16708 0.17603 Alpha virt. eigenvalues -- 0.18889 0.21521 0.22172 0.23806 0.25319 Alpha virt. eigenvalues -- 0.30812 0.32256 0.34136 0.35384 0.47943 Alpha virt. eigenvalues -- 0.49134 0.51343 0.52427 0.55547 0.55730 Alpha virt. eigenvalues -- 0.56544 0.57186 0.57357 0.58707 0.61596 Alpha virt. eigenvalues -- 0.62035 0.64485 0.66510 0.67539 0.68079 Alpha virt. eigenvalues -- 0.72259 0.73527 0.77061 0.78085 0.81935 Alpha virt. eigenvalues -- 0.82976 0.84175 0.86696 0.86857 0.90131 Alpha virt. eigenvalues -- 0.91083 0.92235 0.94466 0.94625 0.95490 Alpha virt. eigenvalues -- 0.97485 1.01444 1.03531 1.10084 1.10901 Alpha virt. eigenvalues -- 1.15240 1.18934 1.22695 1.26685 1.29375 Alpha virt. eigenvalues -- 1.37852 1.41763 1.41844 1.43810 1.46685 Alpha virt. eigenvalues -- 1.48882 1.50679 1.66016 1.75284 1.77328 Alpha virt. eigenvalues -- 1.82615 1.85116 1.86313 1.86406 1.91338 Alpha virt. eigenvalues -- 1.91656 1.93334 1.98167 2.02857 2.05504 Alpha virt. eigenvalues -- 2.14262 2.15071 2.16487 2.22022 2.22127 Alpha virt. eigenvalues -- 2.23224 2.26787 2.30314 2.31357 2.33011 Alpha virt. eigenvalues -- 2.34232 2.42115 2.43645 2.59404 2.61016 Alpha virt. eigenvalues -- 2.62030 2.70599 2.72774 2.73599 2.75611 Alpha virt. eigenvalues -- 2.92126 3.05264 3.33913 4.05915 4.10956 Alpha virt. eigenvalues -- 4.11845 4.24847 4.26442 4.36143 4.42514 Alpha virt. eigenvalues -- 4.70086 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209659 0.354412 -0.065851 0.007427 0.000013 0.006592 2 C 0.354412 4.733894 0.540714 -0.018615 -0.036948 -0.026424 3 C -0.065851 0.540714 4.733894 0.528226 -0.026424 -0.036948 4 C 0.007427 -0.018615 0.528226 4.976742 0.513040 -0.028108 5 C 0.000013 -0.036948 -0.026424 0.513040 4.891728 0.540851 6 C 0.006592 -0.026424 -0.036948 -0.028108 0.540851 4.891728 7 C -0.061666 0.528226 -0.018615 -0.050091 -0.028108 0.513040 8 H -0.009348 -0.037388 0.004572 0.000490 0.004025 -0.044128 9 H -0.000168 0.003343 0.000872 0.003877 -0.041054 0.354480 10 H 0.000008 0.000872 0.003343 -0.038391 0.354480 -0.041054 11 H -0.000145 0.004572 -0.037388 0.350299 -0.044128 0.004025 12 C -0.018464 -0.065851 0.354412 -0.061666 0.006592 0.000013 13 H 0.000246 0.003925 -0.028038 -0.003787 0.000091 0.000002 14 H 0.002169 -0.005250 -0.026971 0.001052 -0.000170 0.000030 15 H 0.002169 -0.005250 -0.026971 0.001052 -0.000170 0.000030 16 H 0.364733 -0.028038 0.003925 -0.000131 0.000002 0.000091 17 H 0.363203 -0.026971 -0.005250 -0.000116 0.000030 -0.000170 18 H 0.363203 -0.026971 -0.005250 -0.000116 0.000030 -0.000170 7 8 9 10 11 12 1 C -0.061666 -0.009348 -0.000168 0.000008 -0.000145 -0.018464 2 C 0.528226 -0.037388 0.003343 0.000872 0.004572 -0.065851 3 C -0.018615 0.004572 0.000872 0.003343 -0.037388 0.354412 4 C -0.050091 0.000490 0.003877 -0.038391 0.350299 -0.061666 5 C -0.028108 0.004025 -0.041054 0.354480 -0.044128 0.006592 6 C 0.513040 -0.044128 0.354480 -0.041054 0.004025 0.000013 7 C 4.976742 0.350299 -0.038391 0.003877 0.000490 0.007427 8 H 0.350299 0.605124 -0.004346 -0.000162 0.000015 -0.000145 9 H -0.038391 -0.004346 0.599979 -0.004683 -0.000162 0.000008 10 H 0.003877 -0.000162 -0.004683 0.599979 -0.004346 -0.000168 11 H 0.000490 0.000015 -0.000162 -0.004346 0.605124 -0.009348 12 C 0.007427 -0.000145 0.000008 -0.000168 -0.009348 5.209659 13 H -0.000131 0.000002 -0.000000 -0.000008 0.007084 0.364733 14 H -0.000116 -0.000001 -0.000000 0.000003 0.000129 0.363203 15 H -0.000116 -0.000001 -0.000000 0.000003 0.000129 0.363203 16 H -0.003787 0.007084 -0.000008 -0.000000 0.000002 0.000246 17 H 0.001052 0.000129 0.000003 -0.000000 -0.000001 0.002169 18 H 0.001052 0.000129 0.000003 -0.000000 -0.000001 0.002169 13 14 15 16 17 18 1 C 0.000246 0.002169 0.002169 0.364733 0.363203 0.363203 2 C 0.003925 -0.005250 -0.005250 -0.028038 -0.026971 -0.026971 3 C -0.028038 -0.026971 -0.026971 0.003925 -0.005250 -0.005250 4 C -0.003787 0.001052 0.001052 -0.000131 -0.000116 -0.000116 5 C 0.000091 -0.000170 -0.000170 0.000002 0.000030 0.000030 6 C 0.000002 0.000030 0.000030 0.000091 -0.000170 -0.000170 7 C -0.000131 -0.000116 -0.000116 -0.003787 0.001052 0.001052 8 H 0.000002 -0.000001 -0.000001 0.007084 0.000129 0.000129 9 H -0.000000 -0.000000 -0.000000 -0.000008 0.000003 0.000003 10 H -0.000008 0.000003 0.000003 -0.000000 -0.000000 -0.000000 11 H 0.007084 0.000129 0.000129 0.000002 -0.000001 -0.000001 12 C 0.364733 0.363203 0.363203 0.000246 0.002169 0.002169 13 H 0.555350 -0.026722 -0.026722 -0.000005 0.000004 0.000004 14 H -0.026722 0.561553 -0.032651 0.000004 -0.001101 0.004018 15 H -0.026722 -0.032651 0.561553 0.000004 0.004018 -0.001101 16 H -0.000005 0.000004 0.000004 0.555350 -0.026722 -0.026722 17 H 0.000004 -0.001101 0.004018 -0.026722 0.561553 -0.032651 18 H 0.000004 0.004018 -0.001101 -0.026722 -0.032651 0.561553 Mulliken charges: 1 1 C -0.518193 2 C 0.107746 3 C 0.107746 4 C -0.181184 5 C -0.133879 6 C -0.133879 7 C -0.181184 8 H 0.123648 9 H 0.126247 10 H 0.126247 11 H 0.123648 12 C -0.518193 13 H 0.153973 14 H 0.160821 15 H 0.160821 16 H 0.153973 17 H 0.160821 18 H 0.160821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042578 2 C 0.107746 3 C 0.107746 4 C -0.057536 5 C -0.007632 6 C -0.007632 7 C -0.057536 12 C -0.042578 Electronic spatial extent (au): = 974.6837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5730 Tot= 0.5730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3233 YY= -44.6512 ZZ= -44.9886 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3356 YY= 2.3365 ZZ= 1.9991 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 7.0099 XYY= 0.0000 XXY= 0.0000 XXZ= -5.8368 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8379 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.6610 YYYY= -492.3014 ZZZZ= -721.6022 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -105.0197 XXZZ= -138.1726 YYZZ= -208.7683 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.403246833126D+02 E-N=-1.399251209904D+03 KE= 3.073634454232D+02 Symmetry A1 KE= 1.508624303553D+02 Symmetry A2 KE= 4.253942280408D+00 Symmetry B1 KE= 6.018502290903D+00 Symmetry B2 KE= 1.462285704966D+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\\ortho-xylene\\0,1\C\C,1,1 .54\C,2,1.4245,1,120.\C,3,1.4245,2,120.,1,-179.9999983,0\C,4,1.4245,3, 120.,2,-0.00000171,0\C,5,1.4245,4,120.,3,0.00000148,0\C,2,1.4245,3,120 .,4,0.00000171,0\H,7,1.09,2,120.,3,180.,0\H,6,1.09,7,120.,2,180.,0\H,5 ,1.09,6,120.,7,-180.,0\H,4,1.09,5,120.,6,180.,0\C,3,1.54,2,120.,7,-180 .,0\H,12,1.09,3,109.47122063,2,-180.,0\H,12,1.09,3,109.47122063,2,-60. ,0\H,12,1.09,3,109.47122063,2,60.,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\\Versi on=ES64L-G16RevB.01\State=1-A1\HF=-310.8784242\RMSD=4.438e-09\Dipole=0 .1127147,0.,-0.1952276\Quadrupole=1.6744254,-3.2234425,1.5490171,0.,0. 1086068,0.\PG=C02V [SGV(C8H6),X(H4)]\\@ 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 0 minutes 54.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 54.2 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 17:44:27 2019.