Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611632/Gau-7326.inp" -scrdir="/scratch/webmo-13362/611632/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7327. Copyright (c) 1988-2019, 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). 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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 C.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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 20-May-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #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; --------------- 4-Chloroanisole --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 Cl 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.41917 B2 1.36393 B3 1.3997 B4 1.39803 B5 1.39023 B6 1.39724 B7 1.38906 B8 1.08537 B9 1.08488 B10 1.76145 B11 1.08498 B12 1.08379 B13 1.09137 B14 1.09809 B15 1.09809 A1 118.26412 A2 124.74952 A3 119.90639 A4 119.90728 A5 120.61548 A6 119.50405 A7 120.90013 A8 120.11983 A9 119.6198 A10 120.08149 A11 118.9549 A12 105.89641 A13 111.57463 A14 111.57463 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 -61.21478 D13 61.21478 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.419175 3 6 0 1.201316 0.000000 2.065047 4 6 0 2.448613 0.000000 1.429891 5 6 0 3.619672 0.000000 2.193506 6 6 0 3.542068 0.000000 3.581564 7 6 0 2.301752 0.000000 4.224909 8 6 0 1.137849 0.000000 3.466736 9 1 0 0.162490 0.000000 3.942860 10 1 0 2.250565 0.000000 5.308581 11 17 0 5.019936 0.000000 4.540009 12 1 0 4.587409 0.000000 1.702938 13 1 0 2.527090 0.000000 0.348943 14 1 0 -1.049630 0.000000 -0.298924 15 1 0 0.491716 0.894974 -0.403782 16 1 0 0.491716 -0.894974 -0.403782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419175 0.000000 3 C 2.389054 1.363932 0.000000 4 C 2.835542 2.448637 1.399705 0.000000 5 C 4.232434 3.701569 2.421765 1.398029 0.000000 6 C 5.037246 4.149961 2.789076 2.413574 1.390226 7 C 4.811228 3.629078 2.424039 2.798873 2.421469 8 C 3.648693 2.342480 1.403126 2.422156 2.789365 9 H 3.946207 2.528911 2.146006 3.397260 3.874577 10 H 5.765941 4.493609 3.409023 3.883743 3.402667 11 Cl 6.768415 5.910953 4.550527 4.035410 2.732547 12 H 4.893293 4.596177 3.405400 2.156154 1.084975 13 H 2.551067 2.744372 2.168568 1.083793 2.143864 14 H 1.091366 2.013352 3.264218 3.902116 5.292881 15 H 1.098090 2.089482 2.720225 2.827151 4.163051 16 H 1.098090 2.089482 2.720225 2.827151 4.163051 6 7 8 9 10 6 C 0.000000 7 C 1.397239 0.000000 8 C 2.406959 1.389062 0.000000 9 H 3.398835 2.157775 1.085366 0.000000 10 H 2.156517 1.084880 2.151866 2.495045 0.000000 11 Cl 1.761451 2.736387 4.027718 4.894014 2.874042 12 H 2.149878 3.403611 3.874332 4.959552 4.296685 13 H 3.388218 3.882511 3.413301 4.302043 4.967341 14 H 6.011812 5.629993 4.354913 4.411572 6.506566 15 H 5.097903 5.049949 4.024845 4.450019 6.043643 16 H 5.097903 5.049949 4.024845 4.450019 6.043643 11 12 13 14 15 11 Cl 0.000000 12 H 2.869852 0.000000 13 H 4.876404 2.465404 0.000000 14 H 7.762403 5.981945 3.634922 0.000000 15 H 6.763640 4.691903 2.347407 1.785419 0.000000 16 H 6.763640 4.691903 2.347407 1.785419 1.789948 16 16 H 0.000000 Stoichiometry C7H7ClO Framework group CS[SG(C7H5ClO),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.461937 2.686456 0.000000 2 8 0 -2.448606 1.267344 0.000000 3 6 0 -1.241276 0.632785 0.000000 4 6 0 0.000000 1.279629 0.000000 5 6 0 1.178180 0.527048 0.000000 6 6 0 1.113618 -0.861678 0.000000 7 6 0 -0.120600 -1.516645 0.000000 8 6 0 -1.291573 -0.769439 0.000000 9 1 0 -2.262417 -1.254704 0.000000 10 1 0 -0.161605 -2.600750 0.000000 11 17 0 2.600424 -1.806198 0.000000 12 1 0 2.141266 1.026685 0.000000 13 1 0 0.068319 2.361267 0.000000 14 1 0 -3.514329 2.975507 0.000000 15 1 0 -1.974036 3.094839 0.894974 16 1 0 -1.974036 3.094839 -0.894974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8439951 0.6793270 0.5980514 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 114 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 153 basis functions, 304 primitive gaussians, 153 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 477.2600485907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+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= 153 RedAO= T EigKep= 4.58D-04 NBF= 114 39 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 114 39 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -806.367102535 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0059 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 153 NOA= 37 NOB= 37 NVA= 116 NVB= 116 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= 16 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 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= 1.43D-13 3.33D-08 XBig12= 1.12D+01 8.53D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.43D-13 3.33D-08 XBig12= 9.97D-03 2.31D-02. 3 vectors produced by pass 2 Test12= 1.43D-13 3.33D-08 XBig12= 2.85D-05 2.74D-03. 3 vectors produced by pass 3 Test12= 1.43D-13 3.33D-08 XBig12= 9.88D-08 1.27D-04. 3 vectors produced by pass 4 Test12= 1.43D-13 3.33D-08 XBig12= 2.31D-10 3.96D-06. 3 vectors produced by pass 5 Test12= 1.43D-13 3.33D-08 XBig12= 5.76D-13 2.31D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 137.3601 Anisotropy = 65.4872 XX= 111.9249 YX= -8.1327 ZX= -0.0000 XY= -4.5830 YY= 180.4331 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 119.7222 Eigenvalues: 111.3398 119.7222 181.0182 2 O Isotropic = 237.6154 Anisotropy = 82.5240 XX= 268.4752 YX= -43.6664 ZX= -0.0000 XY= -4.2541 YY= 151.7396 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 292.6314 Eigenvalues: 147.0131 273.2018 292.6314 3 C Isotropic = 40.5101 Anisotropy = 128.2936 XX= -11.7792 YX= 28.7599 ZX= 0.0000 XY= 24.1029 YY= 7.2703 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 126.0391 Eigenvalues: -30.3496 25.8408 126.0391 4 C Isotropic = 85.9149 Anisotropy = 141.5131 XX= 68.6009 YX= 2.3599 ZX= -0.0000 XY= -15.2736 YY= 8.8869 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 180.2570 Eigenvalues: 8.1967 69.2911 180.2570 5 C Isotropic = 66.8631 Anisotropy = 140.6347 XX= -4.4984 YX= -31.4966 ZX= 0.0000 XY= -30.5387 YY= 44.4681 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 160.6196 Eigenvalues: -19.5313 59.5010 160.6196 6 C Isotropic = 61.9583 Anisotropy = 93.7699 XX= 9.9513 YX= 40.6508 ZX= 0.0000 XY= 41.8824 YY= 51.4521 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 124.4716 Eigenvalues: -15.4883 76.8917 124.4716 7 C Isotropic = 66.5029 Anisotropy = 140.7186 XX= 57.9613 YX= -4.4259 ZX= 0.0000 XY= -5.6670 YY= -18.7679 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 160.3153 Eigenvalues: -19.0984 58.2918 160.3153 8 C Isotropic = 77.5648 Anisotropy = 133.8347 XX= 15.5131 YX= -28.0765 ZX= 0.0000 XY= -25.1280 YY= 50.3935 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 166.7880 Eigenvalues: 1.1438 64.7628 166.7880 9 H Isotropic = 25.5692 Anisotropy = 5.5675 XX= 26.2851 YX= -1.5137 ZX= 0.0000 XY= -1.1516 YY= 28.6880 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.7345 Eigenvalues: 21.7345 25.6923 29.2809 10 H Isotropic = 25.2311 Anisotropy = 6.7847 XX= 29.7289 YX= 0.7815 ZX= 0.0000 XY= -0.0877 YY= 25.0217 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 20.9428 Eigenvalues: 20.9428 24.9963 29.7543 11 Cl Isotropic = 742.6218 Anisotropy = 457.6541 XX= 915.6468 YX= -210.4454 ZX= -0.0000 XY= -206.7757 YY= 718.2340 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 593.9845 Eigenvalues: 586.1563 593.9845 1047.7245 12 H Isotropic = 25.2406 Anisotropy = 7.1288 XX= 25.6077 YX= -2.2412 ZX= 0.0000 XY= -1.4313 YY= 29.2242 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 20.8897 Eigenvalues: 20.8897 24.8389 29.9931 13 H Isotropic = 25.9004 Anisotropy = 7.0351 XX= 30.4667 YX= -0.5508 ZX= 0.0000 XY= -1.0019 YY= 25.7210 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.5134 Eigenvalues: 21.5134 25.5973 30.5905 14 H Isotropic = 28.3043 Anisotropy = 7.9661 XX= 30.1310 YX= -2.0913 ZX= -0.0000 XY= -4.3116 YY= 30.6732 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 24.1085 Eigenvalues: 24.1085 27.1892 33.6150 15 H Isotropic = 28.7046 Anisotropy = 7.9730 XX= 26.6326 YX= -0.8405 ZX= 0.3601 XY= 0.7360 YY= 31.7549 ZY= 4.1197 XZ= -0.0887 YZ= 3.4314 ZZ= 27.7264 Eigenvalues: 25.4441 26.6498 34.0199 16 H Isotropic = 28.7046 Anisotropy = 7.9730 XX= 26.6326 YX= -0.8405 ZX= -0.3601 XY= 0.7360 YY= 31.7549 ZY= -4.1197 XZ= 0.0887 YZ= -3.4314 ZZ= 27.7264 Eigenvalues: 25.4441 26.6498 34.0199 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.54242 -19.18535 -10.25624 -10.24774 -10.24471 Alpha occ. eigenvalues -- -10.20456 -10.20351 -10.19989 -10.19602 -9.45863 Alpha occ. eigenvalues -- -7.22258 -7.21286 -7.21268 -1.07146 -0.88442 Alpha occ. eigenvalues -- -0.83118 -0.76207 -0.74670 -0.69353 -0.62434 Alpha occ. eigenvalues -- -0.59209 -0.54246 -0.49434 -0.48049 -0.47523 Alpha occ. eigenvalues -- -0.45736 -0.43612 -0.42519 -0.39519 -0.38553 Alpha occ. eigenvalues -- -0.37369 -0.35494 -0.33616 -0.30741 -0.30298 Alpha occ. eigenvalues -- -0.26208 -0.22015 Alpha virt. eigenvalues -- -0.01179 0.00296 0.03360 0.09553 0.10444 Alpha virt. eigenvalues -- 0.13773 0.14367 0.14981 0.15358 0.16208 Alpha virt. eigenvalues -- 0.17173 0.19667 0.23429 0.28425 0.29278 Alpha virt. eigenvalues -- 0.30462 0.33481 0.41271 0.41967 0.42574 Alpha virt. eigenvalues -- 0.44961 0.46721 0.50575 0.51580 0.53338 Alpha virt. eigenvalues -- 0.54470 0.54966 0.58107 0.58486 0.59005 Alpha virt. eigenvalues -- 0.59841 0.60814 0.61843 0.63781 0.65329 Alpha virt. eigenvalues -- 0.66909 0.73305 0.74168 0.75796 0.81469 Alpha virt. eigenvalues -- 0.83118 0.83859 0.84994 0.85548 0.85980 Alpha virt. eigenvalues -- 0.87999 0.89946 0.92202 0.92835 0.92839 Alpha virt. eigenvalues -- 0.93227 0.95421 1.01391 1.03244 1.03790 Alpha virt. eigenvalues -- 1.04407 1.09955 1.12036 1.16785 1.20849 Alpha virt. eigenvalues -- 1.23630 1.26677 1.35044 1.36022 1.36152 Alpha virt. eigenvalues -- 1.40471 1.43406 1.43990 1.45686 1.49494 Alpha virt. eigenvalues -- 1.51679 1.55196 1.67258 1.75845 1.80388 Alpha virt. eigenvalues -- 1.82046 1.85649 1.87707 1.94835 1.96366 Alpha virt. eigenvalues -- 1.98543 2.00967 2.06887 2.07650 2.09181 Alpha virt. eigenvalues -- 2.12931 2.14068 2.14280 2.21897 2.23420 Alpha virt. eigenvalues -- 2.25691 2.29672 2.33871 2.35395 2.49289 Alpha virt. eigenvalues -- 2.53505 2.58637 2.61351 2.65559 2.65883 Alpha virt. eigenvalues -- 2.73844 2.75618 2.77103 2.87761 2.97268 Alpha virt. eigenvalues -- 3.16300 3.38885 4.04128 4.05566 4.10430 Alpha virt. eigenvalues -- 4.17173 4.26836 4.31172 4.34672 4.43780 Alpha virt. eigenvalues -- 4.73113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896245 0.247789 -0.042923 -0.006358 0.000275 0.000005 2 O 0.247789 8.195236 0.282356 -0.061671 0.003938 0.000167 3 C -0.042923 0.282356 4.501890 0.472986 -0.000396 -0.036857 4 C -0.006358 -0.061671 0.472986 5.092886 0.487754 -0.032037 5 C 0.000275 0.003938 -0.000396 0.487754 4.918785 0.542084 6 C 0.000005 0.000167 -0.036857 -0.032037 0.542084 4.946389 7 C -0.000132 0.003176 -0.013951 -0.037035 -0.037357 0.524498 8 C 0.004185 -0.054274 0.538747 -0.069504 -0.034161 -0.033122 9 H -0.000213 0.000015 -0.035845 0.007343 0.000057 0.004971 10 H 0.000003 -0.000053 0.003991 0.000378 0.004712 -0.042898 11 Cl -0.000000 0.000001 0.000603 0.004412 -0.066001 0.232288 12 H -0.000007 -0.000044 0.002950 -0.034546 0.358684 -0.040417 13 H 0.006306 -0.007803 -0.045067 0.356297 -0.039853 0.004404 14 H 0.386680 -0.033239 0.003219 0.000228 0.000001 0.000000 15 H 0.362923 -0.035328 -0.004479 0.004698 -0.000152 -0.000006 16 H 0.362923 -0.035328 -0.004479 0.004698 -0.000152 -0.000006 7 8 9 10 11 12 1 C -0.000132 0.004185 -0.000213 0.000003 -0.000000 -0.000007 2 O 0.003176 -0.054274 0.000015 -0.000053 0.000001 -0.000044 3 C -0.013951 0.538747 -0.035845 0.003991 0.000603 0.002950 4 C -0.037035 -0.069504 0.007343 0.000378 0.004412 -0.034546 5 C -0.037357 -0.034161 0.000057 0.004712 -0.066001 0.358684 6 C 0.524498 -0.033122 0.004971 -0.042898 0.232288 -0.040417 7 C 4.909895 0.525880 -0.042567 0.361046 -0.065516 0.004425 8 C 0.525880 4.968809 0.347821 -0.036216 0.004109 0.000637 9 H -0.042567 0.347821 0.577426 -0.006382 -0.000138 0.000014 10 H 0.361046 -0.036216 -0.006382 0.560663 -0.000441 -0.000185 11 Cl -0.065516 0.004109 -0.000138 -0.000441 16.926038 -0.000309 12 H 0.004425 0.000637 0.000014 -0.000185 -0.000309 0.560252 13 H 0.000552 0.004459 -0.000168 0.000013 -0.000155 -0.005801 14 H 0.000004 -0.000116 -0.000031 -0.000000 -0.000000 -0.000000 15 H 0.000000 0.000039 0.000029 -0.000000 0.000000 0.000002 16 H 0.000000 0.000039 0.000029 -0.000000 0.000000 0.000002 13 14 15 16 1 C 0.006306 0.386680 0.362923 0.362923 2 O -0.007803 -0.033239 -0.035328 -0.035328 3 C -0.045067 0.003219 -0.004479 -0.004479 4 C 0.356297 0.000228 0.004698 0.004698 5 C -0.039853 0.000001 -0.000152 -0.000152 6 C 0.004404 0.000000 -0.000006 -0.000006 7 C 0.000552 0.000004 0.000000 0.000000 8 C 0.004459 -0.000116 0.000039 0.000039 9 H -0.000168 -0.000031 0.000029 0.000029 10 H 0.000013 -0.000000 -0.000000 -0.000000 11 Cl -0.000155 -0.000000 0.000000 0.000000 12 H -0.005801 -0.000000 0.000002 0.000002 13 H 0.583457 -0.000110 0.001815 0.001815 14 H -0.000110 0.532834 -0.031394 -0.031394 15 H 0.001815 -0.031394 0.597021 -0.049282 16 H 0.001815 -0.031394 -0.049282 0.597021 Mulliken charges: 1 1 C -0.217701 2 O -0.504937 3 C 0.377256 4 C -0.190531 5 C -0.138219 6 C -0.069462 7 C -0.132918 8 C -0.167331 9 H 0.147640 10 H 0.155369 11 Cl -0.034891 12 H 0.154344 13 H 0.139839 14 H 0.173318 15 H 0.154113 16 H 0.154113 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263843 2 O -0.504937 3 C 0.377256 4 C -0.050692 5 C 0.016124 6 C -0.069462 7 C 0.022451 8 C -0.019691 11 Cl -0.034891 Electronic spatial extent (au): = 1757.0390 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5551 Y= 2.4428 Z= 0.0000 Tot= 2.8958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.3562 YY= -50.2725 ZZ= -61.5623 XY= 0.4133 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9592 YY= 7.1245 ZZ= -4.1653 XY= 0.4133 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.5622 YYY= 19.0486 ZZZ= 0.0000 XYY= -20.8572 XXY= 15.3824 XXZ= 0.0000 XZZ= -1.1051 YZZ= 1.4997 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1231.2460 YYYY= -866.6594 ZZZZ= -69.5166 XXXY= 341.2125 XXXZ= -0.0000 YYYX= 322.6176 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -317.7709 XXZZ= -226.2264 YYZZ= -171.4260 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 121.1101 N-N= 4.772600485907D+02 E-N=-2.852485821599D+03 KE= 8.016757430585D+02 Symmetry A' KE= 7.428187590437D+02 Symmetry A" KE= 5.885698401482D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C7H7Cl1O1\HILL\20-May-2021\0\\ #N B3LYP/6-31G(d) NMR Geom=Connectivity\\4-Chloroanisole\\0,1\C\O,1,1. 419174614\C,2,1.363932129,1,118.2641233\C,3,1.399704708,2,124.7495246, 1,0.,0\C,4,1.398029425,3,119.9063873,2,180.,0\C,5,1.390225937,4,119.90 7276,3,0.,0\C,6,1.397238649,5,120.6154849,4,0.,0\C,7,1.38906248,6,119. 5040546,5,0.,0\H,8,1.085366386,7,120.9001317,6,180.,0\H,7,1.084880206, 6,120.1198284,5,180.,0\Cl,6,1.761451138,7,119.6198034,8,180.,0\H,5,1.0 84975472,6,120.0814906,7,180.,0\H,4,1.083793453,5,118.9548998,6,180.,0 \H,1,1.091365843,2,105.8964052,3,180.,0\H,1,1.098090398,2,111.5746284, 3,-61.21477536,0\H,1,1.098090398,2,111.5746284,3,61.21477536,0\\Versio n=ES64L-G16RevC.01\State=1-A'\HF=-806.3671025\RMSD=5.396e-09\Dipole=-0 .6027563,0.,-0.9667789\Quadrupole=-2.1936676,-3.0968027,5.2904703,0.,- 0.3776234,0.\PG=CS [SG(C7H5Cl1O1),X(H2)]\\@ The archive entry for this job was punched. DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 2 minutes 29.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 15.1 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu May 20 14:23:51 2021.