Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324320/Gau-2355.inp" -scrdir="/scratch/webmo-13362/324320/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2356. 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-Jan-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; ---------------------- p-Methoxypropiophenone ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 H 12 B12 11 A11 10 D10 0 H 11 B13 10 A12 9 D11 0 O 10 B14 11 A13 12 D12 0 C 15 B15 10 A14 11 D13 0 H 16 B16 15 A15 10 D14 0 H 16 B17 15 A16 10 D15 0 H 16 B18 15 A17 10 D16 0 H 9 B19 10 A18 11 D17 0 H 8 B20 9 A19 10 D18 0 O 6 B21 1 A20 2 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.54 B7 1.4245 B8 1.4245 B9 1.4245 B10 1.4245 B11 1.4245 B12 1.09 B13 1.09 B14 1.5 B15 1.5 B16 1.09 B17 1.09 B18 1.09 B19 1.09 B20 1.09 B21 1.275 B22 1.09 B23 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 109.47122 A16 109.47122 A17 109.47122 A18 120. A19 120. A20 120. A21 109.47122 A22 109.47122 D1 120. D2 -120. D3 -180. D4 -180. D5 -180. D6 -180. D7 0. D8 0. D9 0. D10 -180. D11 -180. D12 180. D13 180. D14 -180. D15 -60. D16 60. D17 -180. D18 180. D19 0. D20 60. D21 -60. 9 tetrahedral angles replaced. 9 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 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 0.000000 -0.513333 7 6 0 -1.733329 0.000000 -2.027405 8 6 0 -3.076361 0.000000 -2.502238 9 6 0 -3.336659 0.000000 -3.902754 10 6 0 -2.253925 0.000000 -4.828437 11 6 0 -0.910894 0.000000 -4.353603 12 6 0 -0.650596 0.000000 -2.953087 13 1 0 0.377066 0.000000 -2.589754 14 1 0 -0.082407 0.000000 -5.061918 15 8 0 -2.528019 0.000000 -6.303182 16 6 0 -3.942233 0.000000 -6.803182 17 1 0 -3.942233 0.000000 -7.893182 18 1 0 -4.456064 -0.889981 -6.439848 19 1 0 -4.456064 0.889981 -6.439848 20 1 0 -4.364321 0.000000 -4.266087 21 1 0 -3.904847 0.000000 -1.793923 22 8 0 -2.421027 0.000000 0.315200 23 1 0 0.513831 -0.889981 -0.363333 24 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 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 C 2.667358 3.966208 4.803517 4.210694 4.210694 8 C 3.965500 5.079733 6.020968 5.173750 5.173750 9 C 5.134665 6.384110 7.263466 6.516984 6.516984 10 C 5.328600 6.755529 7.489028 7.009759 7.009759 11 C 4.447875 5.963580 6.550363 6.332376 6.332376 12 C 3.023905 4.539946 5.138226 4.939190 4.939190 13 H 2.617060 4.146932 4.539946 4.666219 4.666219 14 H 5.062589 6.602432 7.053154 7.035121 7.035121 15 O 6.791243 8.240533 8.943699 8.496818 8.496818 16 C 7.862855 9.227669 10.025131 9.399437 9.399437 17 H 8.822897 10.223801 10.985061 10.417184 10.417184 18 H 7.881638 9.182949 10.023572 9.397774 9.227669 19 H 7.881638 9.182949 10.023572 9.227669 9.397774 20 H 6.103015 7.263466 8.193609 7.326670 7.326670 21 H 4.297208 5.134479 6.164362 5.095171 5.095171 22 O 2.441460 2.713210 3.796792 2.636595 2.636595 23 H 1.090000 2.163046 2.488748 3.059760 2.488748 24 H 1.090000 2.163046 2.488748 2.488748 3.059760 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 C 2.567982 1.424500 0.000000 9 C 3.878194 2.467306 1.424500 0.000000 10 C 4.389000 2.849000 2.467306 1.424500 0.000000 11 C 3.878194 2.467306 2.849000 2.467306 1.424500 12 C 2.567982 1.424500 2.467306 2.849000 2.467306 13 H 2.767081 2.184034 3.454536 3.939000 3.454536 14 H 4.750285 3.454536 3.939000 3.454536 2.184034 15 O 5.889000 4.349000 3.840293 2.532973 1.500000 16 C 6.764896 5.261872 4.387237 2.962972 2.598076 17 H 7.788696 6.267902 5.460037 4.036116 3.499006 18 H 6.703767 5.260704 4.266195 2.912384 2.870214 19 H 6.703767 5.260704 4.266195 2.912384 2.870214 20 H 4.750285 3.454536 2.184034 1.090000 2.184034 21 H 2.767081 2.184034 1.090000 2.184034 3.454536 22 O 1.275000 2.441460 2.892649 4.316192 5.146350 23 H 2.163046 2.934438 4.272757 5.305265 5.328198 24 H 2.163046 2.934438 4.272757 5.305265 5.328198 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 H 2.184034 1.090000 0.000000 14 H 1.090000 2.184034 2.514500 0.000000 15 O 2.532973 3.840293 4.714771 2.742582 0.000000 16 C 3.897365 5.065383 6.034013 4.234413 1.500000 17 H 4.660218 5.936279 6.839787 4.786889 2.127933 18 H 4.208648 5.237476 6.242951 4.671149 2.127933 19 H 4.208648 5.237476 6.242951 4.671149 2.127933 20 H 3.454536 3.939000 5.029000 4.355242 2.742582 21 H 3.939000 3.454536 4.355242 5.029000 4.714771 22 O 4.906957 3.717006 4.033371 5.863663 6.619246 23 H 4.329453 2.975699 2.401608 4.819156 6.732512 24 H 4.329453 2.975699 2.401608 4.819156 6.732512 16 17 18 19 20 16 C 0.000000 17 H 1.090000 0.000000 18 H 1.090000 1.779963 0.000000 19 H 1.090000 1.779963 1.779963 0.000000 20 H 2.571965 3.651571 2.350685 2.350685 0.000000 21 H 5.009398 6.099373 4.762407 4.762407 2.514500 22 O 7.279109 8.348149 7.110845 7.110845 4.976402 23 H 7.881638 8.794725 7.850088 8.049357 6.310303 24 H 7.881638 8.794725 8.049357 7.850088 6.310303 21 22 23 24 21 H 0.000000 22 O 2.578783 0.000000 23 H 4.728993 3.140998 0.000000 24 H 4.728993 3.140998 1.779963 0.000000 Stoichiometry C10H12O2 Framework group CS[SG(C10H6O2),X(H6)] Deg. of freedom 42 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 1.338053 -2.970300 0.000000 2 6 0 1.056650 -4.484371 0.000000 3 1 0 2.000617 -5.029371 0.000000 4 1 0 0.485078 -4.747695 0.889981 5 1 0 0.485078 -4.747695 -0.889981 6 6 0 0.004374 -2.200300 0.000000 7 6 0 0.004374 -0.660300 0.000000 8 6 0 -1.229279 0.051950 0.000000 9 6 0 -1.229279 1.476450 0.000000 10 6 0 0.004374 2.188700 0.000000 11 6 0 1.238027 1.476450 0.000000 12 6 0 1.238027 0.051950 0.000000 13 1 0 2.181995 -0.493050 0.000000 14 1 0 2.181995 2.021450 0.000000 15 8 0 0.004374 3.688700 0.000000 16 6 0 -1.294664 4.438700 0.000000 17 1 0 -1.095489 5.510348 0.000000 18 1 0 -1.866236 4.175377 -0.889981 19 1 0 -1.866236 4.175377 0.889981 20 1 0 -2.173247 2.021450 0.000000 21 1 0 -2.173247 -0.493050 0.000000 22 8 0 -1.099809 -2.837800 0.000000 23 1 0 1.909624 -2.706976 -0.889981 24 1 0 1.909624 -2.706976 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0606734 0.3904354 0.3485518 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 150 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 640.8591836122 Hartrees. NAtoms= 24 NActive= 24 NUniq= 21 SFac= 1.31D+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= 204 RedAO= T EigKep= 7.20D-04 NBF= 150 54 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 150 54 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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') (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') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (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) = -538.706233421 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0113 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 204 NBasis= 204 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 204 NOA= 44 NOB= 44 NVA= 160 NVB= 160 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= 24 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= 2.35D-13 3.33D-08 XBig12= 3.06D+01 9.90D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.35D-13 3.33D-08 XBig12= 1.00D-01 2.26D-01. 3 vectors produced by pass 2 Test12= 2.35D-13 3.33D-08 XBig12= 9.81D-04 1.10D-02. 3 vectors produced by pass 3 Test12= 2.35D-13 3.33D-08 XBig12= 2.54D-06 3.50D-04. 3 vectors produced by pass 4 Test12= 2.35D-13 3.33D-08 XBig12= 6.70D-09 2.15D-05. 3 vectors produced by pass 5 Test12= 2.35D-13 3.33D-08 XBig12= 2.40D-11 2.33D-06. 2 vectors produced by pass 6 Test12= 2.35D-13 3.33D-08 XBig12= 6.76D-14 6.21D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 156.1839 Anisotropy = 27.1123 XX= 153.7785 YX= -18.4165 ZX= 0.0000 XY= -12.7657 YY= 162.3898 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 152.3835 Eigenvalues: 141.9095 152.3835 174.2588 2 C Isotropic = 178.3603 Anisotropy = 6.7043 XX= 177.9854 YX= -0.0103 ZX= 0.0000 XY= -0.5652 YY= 182.8128 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 174.2828 Eigenvalues: 174.2828 177.9683 182.8299 3 H Isotropic = 31.4997 Anisotropy = 8.7123 XX= 33.5710 YX= -3.5581 ZX= 0.0000 XY= -3.6585 YY= 33.8238 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 27.1043 Eigenvalues: 27.1043 30.0869 37.3079 4 H Isotropic = 30.8078 Anisotropy = 8.2405 XX= 29.6655 YX= 0.8965 ZX= -3.1287 XY= 2.0667 YY= 31.1737 ZY= -2.8012 XZ= -2.9731 YZ= -3.8115 ZZ= 31.5843 Eigenvalues: 27.1552 28.9667 36.3015 5 H Isotropic = 30.8078 Anisotropy = 8.2405 XX= 29.6655 YX= 0.8965 ZX= 3.1287 XY= 2.0667 YY= 31.1737 ZY= 2.8012 XZ= 2.9731 YZ= 3.8115 ZZ= 31.5843 Eigenvalues: 27.1552 28.9667 36.3015 6 C Isotropic = -15.9716 Anisotropy = 167.7795 XX= -47.5162 YX= 20.1520 ZX= 0.0000 XY= 16.6430 YY= -96.2800 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 95.8814 Eigenvalues: -102.4422 -41.3540 95.8814 7 C Isotropic = 56.3095 Anisotropy = 156.2683 XX= 25.6143 YX= -1.2208 ZX= 0.0000 XY= -6.3579 YY= -17.1742 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 160.4884 Eigenvalues: -17.5072 25.9473 160.4884 8 C Isotropic = 60.4280 Anisotropy = 176.0814 XX= -23.6573 YX= -19.4884 ZX= 0.0000 XY= -32.8354 YY= 27.1258 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 177.8156 Eigenvalues: -34.7236 38.1921 177.8156 9 C Isotropic = 73.1609 Anisotropy = 152.0153 XX= 0.2846 YX= 23.2232 ZX= 0.0000 XY= 32.6397 YY= 44.6937 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 174.5044 Eigenvalues: -13.1929 58.1712 174.5044 10 C Isotropic = 18.8224 Anisotropy = 122.6775 XX= 4.5698 YX= 1.3796 ZX= 0.0000 XY= 15.0363 YY= -48.7099 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 100.6074 Eigenvalues: -49.9457 5.8056 100.6074 11 C Isotropic = 74.8553 Anisotropy = 140.5023 XX= 12.1453 YX= -19.4530 ZX= 0.0000 XY= -24.8690 YY= 43.8970 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 168.5235 Eigenvalues: 0.7603 55.2820 168.5235 12 C Isotropic = 61.0385 Anisotropy = 165.4909 XX= -12.3904 YX= 24.1995 ZX= 0.0000 XY= 38.8877 YY= 24.1402 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 171.3658 Eigenvalues: -30.5753 42.3251 171.3658 13 H Isotropic = 24.1628 Anisotropy = 8.1188 XX= 23.1440 YX= 0.8751 ZX= 0.0000 XY= 2.1159 YY= 29.2276 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.1169 Eigenvalues: 20.1169 22.7962 29.5753 14 H Isotropic = 25.1719 Anisotropy = 5.5820 XX= 26.2177 YX= -1.5614 ZX= 0.0000 XY= -1.6471 YY= 27.9314 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.3668 Eigenvalues: 21.3668 25.2558 28.8933 15 O Isotropic = 174.1485 Anisotropy = 126.5345 XX= 70.1241 YX= 73.7635 ZX= 0.0000 XY= 23.1575 YY= 246.0384 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 206.2829 Eigenvalues: 57.6577 206.2829 258.5048 16 C Isotropic = 130.9476 Anisotropy = 75.3455 XX= 159.7722 YX= -34.4544 ZX= 0.0000 XY= -34.5916 YY= 125.4994 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 107.5712 Eigenvalues: 104.0937 107.5712 181.1779 17 H Isotropic = 28.2120 Anisotropy = 7.2938 XX= 27.5643 YX= -3.1641 ZX= 0.0000 XY= -0.8950 YY= 32.3270 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 24.7446 Eigenvalues: 24.7446 26.8168 33.0745 18 H Isotropic = 28.4751 Anisotropy = 7.5361 XX= 30.3908 YX= -1.4797 ZX= 3.6938 XY= -2.7420 YY= 27.9717 ZY= -1.3129 XZ= 2.6648 YZ= -1.5904 ZZ= 27.0627 Eigenvalues: 25.1269 26.7992 33.4991 19 H Isotropic = 28.4751 Anisotropy = 7.5361 XX= 30.3908 YX= -1.4797 ZX= -3.6938 XY= -2.7420 YY= 27.9717 ZY= 1.3129 XZ= -2.6648 YZ= 1.5904 ZZ= 27.0627 Eigenvalues: 25.1269 26.7992 33.4991 20 H Isotropic = 25.1196 Anisotropy = 8.1003 XX= 24.9643 YX= 2.1757 ZX= 0.0000 XY= 2.5420 YY= 29.5183 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.8763 Eigenvalues: 20.8763 23.9628 30.5198 21 H Isotropic = 23.7457 Anisotropy = 6.7748 XX= 24.1630 YX= -1.4054 ZX= 0.0000 XY= -1.6140 YY= 27.7063 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.3679 Eigenvalues: 19.3679 23.6070 28.2623 22 O Isotropic = -310.4081 Anisotropy = 1026.8930 XX= -736.7570 YX= -202.3489 ZX= 0.0000 XY= -265.3646 YY= -568.6545 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 374.1873 Eigenvalues: -901.2084 -404.2030 374.1873 23 H Isotropic = 29.5261 Anisotropy = 6.0220 XX= 27.8879 YX= 1.6796 ZX= -2.5836 XY= 0.4039 YY= 32.6718 ZY= -0.9903 XZ= -4.3359 YZ= -0.7710 ZZ= 28.0186 Eigenvalues: 24.4909 30.5467 33.5408 24 H Isotropic = 29.5261 Anisotropy = 6.0220 XX= 27.8879 YX= 1.6796 ZX= 2.5836 XY= 0.4039 YY= 32.6718 ZY= 0.9903 XZ= 4.3359 YZ= 0.7710 ZZ= 28.0186 Eigenvalues: 24.4909 30.5467 33.5408 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') (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') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (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 -- -19.17753 -19.13287 -10.27896 -10.27224 -10.24853 Alpha occ. eigenvalues -- -10.21510 -10.21014 -10.21004 -10.20873 -10.20801 Alpha occ. eigenvalues -- -10.19631 -10.17115 -1.00760 -1.00251 -0.85093 Alpha occ. eigenvalues -- -0.77848 -0.75360 -0.74993 -0.70003 -0.65165 Alpha occ. eigenvalues -- -0.61479 -0.60013 -0.54333 -0.51345 -0.48006 Alpha occ. eigenvalues -- -0.46794 -0.46374 -0.45973 -0.45594 -0.43393 Alpha occ. eigenvalues -- -0.42604 -0.41948 -0.39058 -0.38448 -0.37130 Alpha occ. eigenvalues -- -0.36234 -0.35462 -0.35113 -0.34264 -0.32439 Alpha occ. eigenvalues -- -0.30737 -0.25945 -0.24456 -0.23298 Alpha virt. eigenvalues -- -0.05471 -0.01891 0.03572 0.05829 0.09400 Alpha virt. eigenvalues -- 0.09738 0.11656 0.13649 0.14810 0.15100 Alpha virt. eigenvalues -- 0.15310 0.15989 0.16193 0.17102 0.17849 Alpha virt. eigenvalues -- 0.19091 0.19614 0.20054 0.22081 0.22905 Alpha virt. eigenvalues -- 0.25804 0.29226 0.30643 0.31455 0.34807 Alpha virt. eigenvalues -- 0.36443 0.47093 0.49198 0.50791 0.51091 Alpha virt. eigenvalues -- 0.51849 0.53748 0.53837 0.54546 0.54882 Alpha virt. eigenvalues -- 0.56948 0.57313 0.57472 0.59123 0.59248 Alpha virt. eigenvalues -- 0.59984 0.61191 0.63336 0.64643 0.65152 Alpha virt. eigenvalues -- 0.66832 0.70159 0.73312 0.75757 0.76550 Alpha virt. eigenvalues -- 0.79155 0.80333 0.80892 0.82733 0.83645 Alpha virt. eigenvalues -- 0.84918 0.85939 0.86146 0.88365 0.88614 Alpha virt. eigenvalues -- 0.90429 0.90803 0.92281 0.93042 0.93949 Alpha virt. eigenvalues -- 0.96230 0.96855 0.97666 0.99629 1.02625 Alpha virt. eigenvalues -- 1.03440 1.06230 1.06547 1.08163 1.12647 Alpha virt. eigenvalues -- 1.15235 1.15964 1.20002 1.23970 1.25356 Alpha virt. eigenvalues -- 1.29109 1.33878 1.34047 1.37082 1.37301 Alpha virt. eigenvalues -- 1.40381 1.41964 1.43862 1.45283 1.46283 Alpha virt. eigenvalues -- 1.49484 1.52888 1.57130 1.64114 1.66236 Alpha virt. eigenvalues -- 1.69555 1.70777 1.75772 1.76078 1.77636 Alpha virt. eigenvalues -- 1.79537 1.80032 1.84500 1.85097 1.90102 Alpha virt. eigenvalues -- 1.91609 1.92360 1.93574 1.96429 1.96492 Alpha virt. eigenvalues -- 1.99077 2.00471 2.02130 2.05284 2.06422 Alpha virt. eigenvalues -- 2.08260 2.09981 2.09987 2.13347 2.20296 Alpha virt. eigenvalues -- 2.20592 2.25675 2.25729 2.26439 2.28255 Alpha virt. eigenvalues -- 2.30119 2.31184 2.32588 2.38520 2.38922 Alpha virt. eigenvalues -- 2.41975 2.43020 2.52156 2.53641 2.55384 Alpha virt. eigenvalues -- 2.61206 2.62233 2.63766 2.69348 2.70376 Alpha virt. eigenvalues -- 2.74337 2.79655 2.89374 2.93362 2.95747 Alpha virt. eigenvalues -- 2.97032 3.11396 3.33583 3.95189 4.01641 Alpha virt. eigenvalues -- 4.04165 4.09364 4.12321 4.18094 4.27288 Alpha virt. eigenvalues -- 4.30815 4.34480 4.39847 4.52663 4.71099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.314627 0.347175 -0.032577 -0.034233 -0.034233 0.278457 2 C 0.347175 5.038440 0.362056 0.384677 0.384677 -0.031674 3 H -0.032577 0.362056 0.595922 -0.030371 -0.030371 0.004945 4 H -0.034233 0.384677 -0.030371 0.540531 -0.025249 -0.004191 5 H -0.034233 0.384677 -0.030371 -0.025249 0.540531 -0.004191 6 C 0.278457 -0.031674 0.004945 -0.004191 -0.004191 4.632564 7 C -0.104490 0.004769 -0.000055 0.000240 0.000240 0.326904 8 C 0.009357 -0.000137 0.000000 -0.000005 -0.000005 -0.027945 9 C -0.000049 0.000001 0.000000 0.000000 0.000000 0.004979 10 C -0.000020 0.000000 0.000000 0.000000 0.000000 0.000197 11 C -0.000101 -0.000002 0.000000 0.000000 0.000000 0.003815 12 C -0.008484 0.000220 0.000002 -0.000010 -0.000010 -0.038417 13 H 0.008748 -0.000097 0.000000 0.000005 0.000005 -0.011988 14 H 0.000009 0.000000 0.000000 0.000000 0.000000 -0.000087 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000101 21 H 0.000590 -0.000015 0.000000 -0.000001 -0.000001 -0.006856 22 O -0.097719 0.004469 0.000865 0.004424 0.004424 0.519117 23 H 0.357217 -0.034178 -0.002305 0.004767 -0.003974 -0.021236 24 H 0.357217 -0.034178 -0.002305 -0.003974 0.004767 -0.021236 7 8 9 10 11 12 1 C -0.104490 0.009357 -0.000049 -0.000020 -0.000101 -0.008484 2 C 0.004769 -0.000137 0.000001 0.000000 -0.000002 0.000220 3 H -0.000055 0.000000 0.000000 0.000000 0.000000 0.000002 4 H 0.000240 -0.000005 0.000000 0.000000 0.000000 -0.000010 5 H 0.000240 -0.000005 0.000000 0.000000 0.000000 -0.000010 6 C 0.326904 -0.027945 0.004979 0.000197 0.003815 -0.038417 7 C 4.940613 0.476679 -0.024474 -0.029086 -0.019939 0.496881 8 C 0.476679 5.050378 0.441263 -0.006748 -0.034055 -0.071113 9 C -0.024474 0.441263 5.121024 0.456540 -0.054021 -0.035375 10 C -0.029086 -0.006748 0.456540 4.562468 0.523383 -0.017805 11 C -0.019939 -0.034055 -0.054021 0.523383 4.984755 0.495473 12 C 0.496881 -0.071113 -0.035375 -0.017805 0.495473 5.035352 13 H -0.034720 0.005253 0.000159 0.003171 -0.040398 0.353418 14 H 0.003386 0.000099 0.006047 -0.034839 0.349006 -0.039923 15 O -0.000032 0.003263 -0.044219 0.243501 -0.038571 0.002213 16 C -0.000004 0.000262 -0.005041 -0.025006 0.002005 -0.000072 17 H 0.000000 0.000002 0.000190 0.002229 -0.000031 0.000001 18 H 0.000000 -0.000122 0.002406 -0.004045 0.000021 -0.000002 19 H 0.000000 -0.000122 0.002406 -0.004045 0.000021 -0.000002 20 H 0.002962 -0.039053 0.356548 -0.044185 0.004382 0.000487 21 H -0.038172 0.353327 -0.038199 0.002752 0.000230 0.005015 22 O -0.072726 0.002464 0.000690 -0.000005 -0.000050 0.003183 23 H -0.000049 -0.000276 -0.000002 0.000002 0.000089 0.000387 24 H -0.000049 -0.000276 -0.000002 0.000002 0.000089 0.000387 13 14 15 16 17 18 1 C 0.008748 0.000009 0.000000 0.000000 0.000000 0.000000 2 C -0.000097 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 6 C -0.011988 -0.000087 0.000000 0.000000 0.000000 0.000000 7 C -0.034720 0.003386 -0.000032 -0.000004 0.000000 0.000000 8 C 0.005253 0.000099 0.003263 0.000262 0.000002 -0.000122 9 C 0.000159 0.006047 -0.044219 -0.005041 0.000190 0.002406 10 C 0.003171 -0.034839 0.243501 -0.025006 0.002229 -0.004045 11 C -0.040398 0.349006 -0.038571 0.002005 -0.000031 0.000021 12 C 0.353418 -0.039923 0.002213 -0.000072 0.000001 -0.000002 13 H 0.569745 -0.004609 -0.000026 0.000001 0.000000 0.000000 14 H -0.004609 0.569471 -0.000254 -0.000122 -0.000011 0.000016 15 O -0.000026 -0.000254 8.257652 0.225976 -0.024380 -0.031388 16 C 0.000001 -0.000122 0.225976 4.896301 0.382710 0.363589 17 H 0.000000 -0.000011 -0.024380 0.382710 0.525953 -0.032739 18 H 0.000000 0.000016 -0.031388 0.363589 -0.032739 0.583568 19 H 0.000000 0.000016 -0.031388 0.363589 -0.032739 -0.045339 20 H 0.000011 -0.000120 -0.008548 0.005071 -0.000139 0.002570 21 H -0.000136 0.000012 -0.000027 -0.000003 0.000000 0.000001 22 O 0.000060 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.001552 -0.000003 0.000000 0.000000 0.000000 0.000000 24 H 0.001552 -0.000003 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000001 0.000590 -0.097719 0.357217 0.357217 2 C 0.000000 0.000000 -0.000015 0.004469 -0.034178 -0.034178 3 H 0.000000 0.000000 0.000000 0.000865 -0.002305 -0.002305 4 H 0.000000 0.000000 -0.000001 0.004424 0.004767 -0.003974 5 H 0.000000 0.000000 -0.000001 0.004424 -0.003974 0.004767 6 C 0.000000 -0.000101 -0.006856 0.519117 -0.021236 -0.021236 7 C 0.000000 0.002962 -0.038172 -0.072726 -0.000049 -0.000049 8 C -0.000122 -0.039053 0.353327 0.002464 -0.000276 -0.000276 9 C 0.002406 0.356548 -0.038199 0.000690 -0.000002 -0.000002 10 C -0.004045 -0.044185 0.002752 -0.000005 0.000002 0.000002 11 C 0.000021 0.004382 0.000230 -0.000050 0.000089 0.000089 12 C -0.000002 0.000487 0.005015 0.003183 0.000387 0.000387 13 H 0.000000 0.000011 -0.000136 0.000060 0.001552 0.001552 14 H 0.000016 -0.000120 0.000012 0.000000 -0.000003 -0.000003 15 O -0.031388 -0.008548 -0.000027 0.000000 0.000000 0.000000 16 C 0.363589 0.005071 -0.000003 0.000000 0.000000 0.000000 17 H -0.032739 -0.000139 0.000000 0.000000 0.000000 0.000000 18 H -0.045339 0.002570 0.000001 0.000000 0.000000 0.000000 19 H 0.583568 0.002570 0.000001 0.000000 0.000000 0.000000 20 H 0.002570 0.579808 -0.003789 0.000001 0.000000 0.000000 21 H 0.000001 -0.003789 0.540809 0.014312 -0.000013 -0.000013 22 O 0.000000 0.000001 0.014312 8.098524 0.001137 0.001137 23 H 0.000000 0.000000 -0.000013 0.001137 0.562552 -0.031636 24 H 0.000000 0.000000 -0.000013 0.001137 -0.031636 0.562552 Mulliken charges: 1 1 C -0.361494 2 C -0.426202 3 H 0.134193 4 H 0.163392 5 H 0.163392 6 C 0.396946 7 C 0.071121 8 C -0.162488 9 C -0.190873 10 C 0.371541 11 C -0.176100 12 C -0.181807 13 H 0.148291 14 H 0.151909 15 O -0.553774 16 C -0.209258 17 H 0.178954 18 H 0.161464 19 H 0.161464 20 H 0.141524 21 H 0.170175 22 O -0.484308 23 H 0.165969 24 H 0.165969 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029556 2 C 0.034775 6 C 0.396946 7 C 0.071121 8 C 0.007687 9 C -0.049348 10 C 0.371541 11 C -0.024191 12 C -0.033516 15 O -0.553774 16 C 0.292624 22 O -0.484308 Electronic spatial extent (au): = 3110.0081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7874 Y= 2.3814 Z= 0.0000 Tot= 2.5082 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.9259 YY= -69.0177 ZZ= -72.2810 XY= -14.5808 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8156 YY= -0.2761 ZZ= -3.5395 XY= -14.5808 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8492 YYY= 68.6613 ZZZ= 0.0000 XYY= -14.7588 XXY= 18.6040 XXZ= 0.0000 XZZ= -1.7919 YZZ= -3.8223 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -566.4493 YYYY= -3180.8232 ZZZZ= -90.5198 XXXY= 251.3005 XXXZ= 0.0000 YYYX= 60.0510 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -628.1025 XXZZ= -117.3280 YYZZ= -572.8129 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 87.2306 N-N= 6.408591836122D+02 E-N=-2.534145239351D+03 KE= 5.326807797649D+02 Symmetry A' KE= 5.120221835113D+02 Symmetry A" KE= 2.065859625359D+01 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C10H12O2\AVANAARTSEN\27-Jan-20 19\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\p-Methoxypropiophenone\ \0,1\C\C,1,1.54\H,2,1.09,1,109.47122063\H,2,1.089999999,1,109.47122063 ,3,119.9999994,0\H,2,1.089999999,1,109.47122063,3,-119.9999994,0\C,1,1 .54,2,109.47122063,3,-180.,0\C,6,1.54,1,120.,2,-179.9999988,0\C,7,1.42 45,6,120.,1,-179.9999991,0\C,8,1.4245,7,120.,6,-180.,0\C,9,1.4245,8,12 0.,7,0.,0\C,10,1.4245,9,120.,8,0.00000085,0\C,11,1.4245,10,120.,9,0.,0 \H,12,1.09,11,120.,10,-180.,0\H,11,1.09,10,120.,9,-179.9999988,0\O,10, 1.5,11,120.,12,180.,0\C,15,1.5,10,120.,11,179.9999991,0\H,16,1.09,15,1 09.47122063,10,-180.,0\H,16,1.089999995,15,109.47122063,10,-59.9999993 1,0\H,16,1.089999995,15,109.47122063,10,59.99999931,0\H,9,1.09,10,120. ,11,-180.,0\H,8,1.09,9,120.,10,179.9999988,0\O,6,1.275,1,120.,2,0.,0\H ,1,1.090000006,2,109.47122063,3,60.00000084,0\H,1,1.090000006,2,109.47 122063,3,-60.00000084,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-538.7 062334\RMSD=4.251e-09\Dipole=0.1333823,0.,-0.9777417\Quadrupole=6.6302 68,-2.6315105,-3.9987575,0.,9.5699807,-0.0000002\PG=CS [SG(C10H6O2),X( H6)]\\@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 2 minutes 17.7 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 27 13:02:02 2019.