Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379278/Gau-23548.inp" -scrdir="/scratch/webmo-13362/379278/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23549. 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. 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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 27-May-2019 ****************************************** --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ------------------------ C7H7OCl 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 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 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 1.40313 B4 1.38906 B5 1.39724 B6 1.39023 B7 1.3997 B8 1.08379 B9 1.08498 B10 1.76145 B11 1.08488 B12 1.08537 B13 1.09137 B14 1.09809 B15 1.09809 A1 118.26412 A2 115.67162 A3 120.48794 A4 119.50405 A5 120.61548 A6 119.57885 A7 121.13871 A8 120.08149 A9 119.76471 A10 120.11983 A11 120.90013 A12 105.89641 A13 111.57463 A14 111.57463 D1 180. 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 1.137849 0.000000 3.466736 5 6 0 2.301752 0.000000 4.224909 6 6 0 3.542068 0.000000 3.581564 7 6 0 3.619672 0.000000 2.193506 8 6 0 2.448613 0.000000 1.429891 9 1 0 2.527090 0.000000 0.348943 10 1 0 4.587409 0.000000 1.702938 11 17 0 5.019936 0.000000 4.540009 12 1 0 2.250565 0.000000 5.308581 13 1 0 0.162490 0.000000 3.942860 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 3.648693 2.342480 1.403126 0.000000 5 C 4.811228 3.629078 2.424039 1.389062 0.000000 6 C 5.037246 4.149961 2.789076 2.406959 1.397239 7 C 4.232434 3.701569 2.421765 2.789365 2.421469 8 C 2.835542 2.448637 1.399705 2.422156 2.798873 9 H 2.551067 2.744372 2.168568 3.413301 3.882511 10 H 4.893293 4.596177 3.405400 3.874332 3.403611 11 Cl 6.768415 5.910953 4.550527 4.027718 2.736387 12 H 5.765941 4.493609 3.409023 2.151866 1.084880 13 H 3.946207 2.528911 2.146006 1.085366 2.157775 14 H 1.091366 2.013352 3.264218 4.354913 5.629993 15 H 1.098090 2.089482 2.720225 4.024845 5.049949 16 H 1.098090 2.089482 2.720225 4.024845 5.049949 6 7 8 9 10 6 C 0.000000 7 C 1.390226 0.000000 8 C 2.413574 1.398029 0.000000 9 H 3.388218 2.143864 1.083793 0.000000 10 H 2.149878 1.084975 2.156154 2.465404 0.000000 11 Cl 1.761451 2.732547 4.035410 4.876404 2.869852 12 H 2.156517 3.402667 3.883743 4.967341 4.296685 13 H 3.398835 3.874577 3.397260 4.302043 4.959552 14 H 6.011812 5.292881 3.902116 3.634922 5.981945 15 H 5.097903 4.163051 2.827151 2.347407 4.691903 16 H 5.097903 4.163051 2.827151 2.347407 4.691903 11 12 13 14 15 11 Cl 0.000000 12 H 2.874042 0.000000 13 H 4.894014 2.495045 0.000000 14 H 7.762403 6.506566 4.411572 0.000000 15 H 6.763640 6.043643 4.450019 1.785419 0.000000 16 H 6.763640 6.043643 4.450019 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 -1.291573 -0.769439 0.000000 5 6 0 -0.120600 -1.516645 0.000000 6 6 0 1.113618 -0.861678 0.000000 7 6 0 1.178180 0.527048 0.000000 8 6 0 0.000000 1.279629 0.000000 9 1 0 0.068319 2.361267 0.000000 10 1 0 2.141266 1.026685 0.000000 11 17 0 2.600424 -1.806198 0.000000 12 1 0 -0.161605 -2.600750 0.000000 13 1 0 -2.262417 -1.254704 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 477.2600465268 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= 6.48D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -806.367088117 A.U. after 14 cycles NFock= 14 Conv=0.78D-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. 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 2.30D-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= 9.87D-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= 5.75D-13 2.31D-07. InvSVY: IOpt=1 It= 1 EMax= 1.11D-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 = 137.4251 Anisotropy = 65.4464 XX= 111.9911 YX= -8.0964 ZX= 0.0000 XY= -4.5839 YY= 180.4740 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 119.8102 Eigenvalues: 111.4091 119.8102 181.0561 2 O Isotropic = 237.6091 Anisotropy = 82.6413 XX= 268.4360 YX= -43.5909 ZX= 0.0000 XY= -4.2792 YY= 151.6880 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 292.7033 Eigenvalues: 146.9715 273.1525 292.7033 3 C Isotropic = 40.5281 Anisotropy = 128.3408 XX= -11.7926 YX= 28.8119 ZX= 0.0000 XY= 24.1326 YY= 7.2883 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 126.0886 Eigenvalues: -30.3911 25.8868 126.0886 4 C Isotropic = 77.5685 Anisotropy = 133.8252 XX= 15.5173 YX= -28.1283 ZX= 0.0000 XY= -25.1591 YY= 50.4029 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 166.7853 Eigenvalues: 1.1146 64.8057 166.7853 5 C Isotropic = 66.4890 Anisotropy = 140.7285 XX= 57.9632 YX= -4.4395 ZX= 0.0000 XY= -5.6703 YY= -18.8041 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 160.3080 Eigenvalues: -19.1356 58.2946 160.3080 6 C Isotropic = 61.9609 Anisotropy = 93.7959 XX= 9.9267 YX= 40.6682 ZX= 0.0000 XY= 41.8930 YY= 51.4645 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 124.4915 Eigenvalues: -15.5152 76.9064 124.4915 7 C Isotropic = 66.8627 Anisotropy = 140.6596 XX= -4.5126 YX= -31.5164 ZX= 0.0000 XY= -30.5566 YY= 44.4649 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 160.6357 Eigenvalues: -19.5582 59.5104 160.6357 8 C Isotropic = 85.9064 Anisotropy = 141.5512 XX= 68.5869 YX= 2.3615 ZX= 0.0000 XY= -15.2717 YY= 8.8586 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 180.2739 Eigenvalues: 8.1689 69.2765 180.2739 9 H Isotropic = 25.8931 Anisotropy = 7.0522 XX= 30.4713 YX= -0.5453 ZX= 0.0000 XY= -1.0077 YY= 25.7048 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.5032 Eigenvalues: 21.5032 25.5815 30.5946 10 H Isotropic = 25.2436 Anisotropy = 7.1280 XX= 25.6095 YX= -2.2398 ZX= 0.0000 XY= -1.4353 YY= 29.2257 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.8954 Eigenvalues: 20.8954 24.8397 29.9956 11 Cl Isotropic = 742.8121 Anisotropy = 457.3279 XX= 915.6684 YX= -210.3278 ZX= 0.0000 XY= -206.7747 YY= 718.2726 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 594.4954 Eigenvalues: 586.2435 594.4954 1047.6974 12 H Isotropic = 25.2270 Anisotropy = 6.7938 XX= 29.7307 YX= 0.7832 ZX= 0.0000 XY= -0.0871 YY= 25.0117 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.9386 Eigenvalues: 20.9386 24.9861 29.7562 13 H Isotropic = 25.5716 Anisotropy = 5.5608 XX= 26.2924 YX= -1.5071 ZX= 0.0000 XY= -1.1528 YY= 28.6865 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.7360 Eigenvalues: 21.7360 25.7001 29.2788 14 H Isotropic = 28.3031 Anisotropy = 7.9691 XX= 30.1298 YX= -2.0953 ZX= 0.0000 XY= -4.3126 YY= 30.6712 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 24.1084 Eigenvalues: 24.1084 27.1851 33.6159 15 H Isotropic = 28.7044 Anisotropy = 7.9766 XX= 26.6316 YX= -0.8390 ZX= 0.3607 XY= 0.7346 YY= 31.7545 ZY= 4.1221 XZ= -0.0840 YZ= 3.4340 ZZ= 27.7271 Eigenvalues: 25.4418 26.6493 34.0221 16 H Isotropic = 28.7044 Anisotropy = 7.9766 XX= 26.6316 YX= -0.8390 ZX= -0.3607 XY= 0.7346 YY= 31.7545 ZY= -4.1221 XZ= 0.0840 YZ= -3.4340 ZZ= 27.7271 Eigenvalues: 25.4418 26.6493 34.0221 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 -- -101.54241 -19.18535 -10.25624 -10.24775 -10.24470 Alpha occ. eigenvalues -- -10.20456 -10.20351 -10.19988 -10.19602 -9.45862 Alpha occ. eigenvalues -- -7.22257 -7.21286 -7.21267 -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 -0.43611 -0.42519 -0.39519 -0.38553 Alpha occ. eigenvalues -- -0.37369 -0.35494 -0.33616 -0.30741 -0.30298 Alpha occ. eigenvalues -- -0.26207 -0.22015 Alpha virt. eigenvalues -- -0.01179 0.00296 0.03360 0.09553 0.10444 Alpha virt. eigenvalues -- 0.13773 0.14367 0.14980 0.15358 0.16208 Alpha virt. eigenvalues -- 0.17173 0.19667 0.23429 0.28426 0.29279 Alpha virt. eigenvalues -- 0.30462 0.33481 0.41272 0.41967 0.42572 Alpha virt. eigenvalues -- 0.44962 0.46721 0.50575 0.51579 0.53339 Alpha virt. eigenvalues -- 0.54467 0.54965 0.58107 0.58486 0.59005 Alpha virt. eigenvalues -- 0.59841 0.60815 0.61845 0.63782 0.65329 Alpha virt. eigenvalues -- 0.66910 0.73306 0.74168 0.75796 0.81469 Alpha virt. eigenvalues -- 0.83118 0.83859 0.84994 0.85548 0.85981 Alpha virt. eigenvalues -- 0.88000 0.89946 0.92202 0.92835 0.92838 Alpha virt. eigenvalues -- 0.93227 0.95422 1.01391 1.03244 1.03790 Alpha virt. eigenvalues -- 1.04407 1.09956 1.12036 1.16784 1.20850 Alpha virt. eigenvalues -- 1.23630 1.26678 1.35045 1.36022 1.36152 Alpha virt. eigenvalues -- 1.40471 1.43406 1.43990 1.45686 1.49494 Alpha virt. eigenvalues -- 1.51679 1.55196 1.67259 1.75845 1.80388 Alpha virt. eigenvalues -- 1.82045 1.85649 1.87707 1.94835 1.96366 Alpha virt. eigenvalues -- 1.98544 2.00967 2.06887 2.07650 2.09181 Alpha virt. eigenvalues -- 2.12931 2.14068 2.14281 2.21897 2.23419 Alpha virt. eigenvalues -- 2.25691 2.29672 2.33871 2.35395 2.49289 Alpha virt. eigenvalues -- 2.53505 2.58637 2.61351 2.65560 2.65883 Alpha virt. eigenvalues -- 2.73844 2.75619 2.77103 2.87761 2.97268 Alpha virt. eigenvalues -- 3.16300 3.38885 4.04128 4.05567 4.10430 Alpha virt. eigenvalues -- 4.17173 4.26837 4.31173 4.34673 4.43781 Alpha virt. eigenvalues -- 4.73113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896264 0.247797 -0.042913 0.004186 -0.000132 0.000005 2 O 0.247797 8.195256 0.282362 -0.054274 0.003176 0.000167 3 C -0.042913 0.282362 4.501841 0.538680 -0.013948 -0.036856 4 C 0.004186 -0.054274 0.538680 4.968862 0.525866 -0.033117 5 C -0.000132 0.003176 -0.013948 0.525866 4.909890 0.524523 6 C 0.000005 0.000167 -0.036856 -0.033117 0.524523 4.946425 7 C 0.000275 0.003937 -0.000388 -0.034158 -0.037360 0.542051 8 C -0.006360 -0.061661 0.472998 -0.069525 -0.037021 -0.032039 9 H 0.006306 -0.007804 -0.045074 0.004459 0.000552 0.004404 10 H -0.000007 -0.000044 0.002949 0.000636 0.004425 -0.040422 11 Cl 0.000000 0.000001 0.000603 0.004109 -0.065514 0.232310 12 H 0.000003 -0.000053 0.003990 -0.036218 0.361043 -0.042898 13 H -0.000213 0.000014 -0.035845 0.347814 -0.042569 0.004970 14 H 0.386680 -0.033238 0.003218 -0.000116 0.000004 0.000000 15 H 0.362920 -0.035330 -0.004477 0.000039 0.000000 -0.000006 16 H 0.362920 -0.035330 -0.004477 0.000039 0.000000 -0.000006 7 8 9 10 11 12 1 C 0.000275 -0.006360 0.006306 -0.000007 0.000000 0.000003 2 O 0.003937 -0.061661 -0.007804 -0.000044 0.000001 -0.000053 3 C -0.000388 0.472998 -0.045074 0.002949 0.000603 0.003990 4 C -0.034158 -0.069525 0.004459 0.000636 0.004109 -0.036218 5 C -0.037360 -0.037021 0.000552 0.004425 -0.065514 0.361043 6 C 0.542051 -0.032039 0.004404 -0.040422 0.232310 -0.042898 7 C 4.918775 0.487729 -0.039856 0.358682 -0.066001 0.004713 8 C 0.487729 5.092959 0.356303 -0.034550 0.004412 0.000378 9 H -0.039856 0.356303 0.583464 -0.005800 -0.000155 0.000013 10 H 0.358682 -0.034550 -0.005800 0.560277 -0.000308 -0.000185 11 Cl -0.066001 0.004412 -0.000155 -0.000308 16.926008 -0.000442 12 H 0.004713 0.000378 0.000013 -0.000185 -0.000442 0.560664 13 H 0.000057 0.007343 -0.000168 0.000014 -0.000138 -0.006381 14 H 0.000001 0.000228 -0.000110 0.000000 0.000000 0.000000 15 H -0.000152 0.004699 0.001815 0.000002 0.000000 0.000000 16 H -0.000152 0.004699 0.001815 0.000002 0.000000 0.000000 13 14 15 16 1 C -0.000213 0.386680 0.362920 0.362920 2 O 0.000014 -0.033238 -0.035330 -0.035330 3 C -0.035845 0.003218 -0.004477 -0.004477 4 C 0.347814 -0.000116 0.000039 0.000039 5 C -0.042569 0.000004 0.000000 0.000000 6 C 0.004970 0.000000 -0.000006 -0.000006 7 C 0.000057 0.000001 -0.000152 -0.000152 8 C 0.007343 0.000228 0.004699 0.004699 9 H -0.000168 -0.000110 0.001815 0.001815 10 H 0.000014 0.000000 0.000002 0.000002 11 Cl -0.000138 0.000000 0.000000 0.000000 12 H -0.006381 0.000000 0.000000 0.000000 13 H 0.577439 -0.000031 0.000030 0.000030 14 H -0.000031 0.532825 -0.031393 -0.031393 15 H 0.000030 -0.031393 0.597018 -0.049282 16 H 0.000030 -0.031393 -0.049282 0.597018 Mulliken charges: 1 1 C -0.217731 2 O -0.504975 3 C 0.377337 4 C -0.167283 5 C -0.132934 6 C -0.069512 7 C -0.138153 8 C -0.190592 9 H 0.139834 10 H 0.154329 11 Cl -0.034885 12 H 0.155371 13 H 0.147635 14 H 0.173326 15 H 0.154117 16 H 0.154117 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263829 2 O -0.504975 3 C 0.377337 4 C -0.019648 5 C 0.022437 6 C -0.069512 7 C 0.016176 8 C -0.050758 11 Cl -0.034885 Electronic spatial extent (au): = 1757.0385 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= -60.3560 YY= -50.2722 ZZ= -61.5622 XY= 0.4126 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9592 YY= 7.1246 ZZ= -4.1654 XY= 0.4126 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.5629 YYY= 19.0478 ZZZ= 0.0000 XYY= -20.8570 XXY= 15.3825 XXZ= 0.0000 XZZ= -1.1051 YZZ= 1.4995 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1231.2448 YYYY= -866.6530 ZZZZ= -69.5164 XXXY= 341.2070 XXXZ= 0.0000 YYYX= 322.6108 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -317.7659 XXZZ= -226.2258 YYZZ= -171.4257 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 121.1095 N-N= 4.772600465268D+02 E-N=-2.852486022419D+03 KE= 8.016758165653D+02 Symmetry A' KE= 7.428188025579D+02 Symmetry A" KE= 5.885701400743D+01 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C7H7Cl1O1\BESSELMAN\27-May-201 9\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C7H7OCl 4'-chloroanisole \\0,1\C\O,1,1.419174614\C,2,1.363932129,1,118.2641233\C,3,1.403125773, 2,115.6716209,1,180.,0\C,4,1.38906248,3,120.4879429,2,180.,0\C,5,1.397 238649,4,119.5040546,3,0.,0\C,6,1.390225937,5,120.6154849,4,0.,0\C,3,1 .399704708,4,119.5788544,5,0.,0\H,8,1.083793453,3,121.1387129,4,180.,0 \H,7,1.084975472,6,120.0814906,5,180.,0\Cl,6,1.761451138,7,119.7647118 ,8,180.,0\H,5,1.084880206,6,120.1198284,7,180.,0\H,4,1.085366386,5,120 .9001317,6,180.,0\H,1,1.091365843,2,105.8964052,3,180.,0\H,1,1.0980903 98,2,111.5746284,3,-61.21477536,0\H,1,1.098090398,2,111.5746284,3,61.2 1477536,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-806.3670881\RMSD=7. 809e-09\Dipole=-0.6027841,0.,-0.9667822\Quadrupole=-2.1936721,-3.09689 5,5.2905671,0.,-0.3771457,0.\PG=CS [SG(C7H5Cl1O1),X(H2)]\\@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 1 minutes 8.8 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon May 27 06:35:14 2019.