Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/609279/Gau-13535.inp" -scrdir="/scratch/webmo-5066/609279/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13536. 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). 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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 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 11-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; ----------- hexan-2-one ----------- 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 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 5 B10 4 A9 3 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 4 A12 5 D11 0 H 3 B14 4 A13 5 D12 0 O 2 B15 1 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.54 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.275 B16 1.09 B17 1.09 B18 1.09 A1 120. A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 120. A15 109.47122 A16 109.47122 A17 109.47122 D1 180. D2 -180. D3 180. D4 180. D5 -60. D6 60. D7 -60. D8 60. D9 -60. D10 60. D11 60. D12 -60. D13 180. D14 180. D15 -60. D16 60. 15 tetrahedral angles replaced. 15 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 1.333679 0.000000 2.310000 4 6 0 1.052276 0.000000 3.824071 5 6 0 2.385955 0.000000 4.594071 6 6 0 2.104552 0.000000 6.108143 7 1 0 3.048519 0.000000 6.653143 8 1 0 1.532980 0.889981 6.371467 9 1 0 1.532980 -0.889981 6.371467 10 1 0 2.957526 -0.889981 4.330747 11 1 0 2.957526 0.889981 4.330747 12 1 0 0.480705 0.889981 4.087395 13 1 0 0.480705 -0.889981 4.087395 14 1 0 1.905250 -0.889981 2.046676 15 1 0 1.905250 0.889981 2.046676 16 8 0 -1.104182 0.000000 2.177500 17 1 0 -1.027662 0.000000 -0.363333 18 1 0 0.513831 0.889981 -0.363333 19 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 2.667358 1.540000 0.000000 4 C 3.966208 2.514809 1.540000 0.000000 5 C 5.176705 3.875582 2.514809 1.540000 0.000000 6 C 6.460538 5.029619 3.875582 2.514809 1.540000 7 H 7.318318 5.952957 4.669429 3.462461 2.163046 8 H 6.613447 5.146374 4.162607 2.740870 2.163046 9 H 6.613447 5.146374 4.162607 2.740870 2.163046 10 H 5.319248 4.162607 2.740870 2.163046 1.090000 11 H 5.319248 4.162607 2.740870 2.163046 1.090000 12 H 4.210694 2.740870 2.163046 1.090000 2.163046 13 H 4.210694 2.740870 2.163046 1.090000 2.163046 14 H 2.934438 2.163046 1.090000 2.163046 2.740870 15 H 2.934438 2.163046 1.090000 2.163046 2.740870 16 O 2.441460 1.275000 2.441460 2.713210 4.245100 17 H 1.090000 2.163046 3.566881 4.675521 6.019023 18 H 1.090000 2.163046 2.934438 4.314667 5.373339 19 H 1.090000 2.163046 2.934438 4.314667 5.373339 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 H 2.163046 2.488748 3.059760 2.488748 0.000000 11 H 2.163046 2.488748 2.488748 3.059760 1.779963 12 H 2.740870 3.737486 2.514809 3.080996 3.059760 13 H 2.740870 3.737486 3.080996 2.514809 2.488748 14 H 4.162607 4.828941 4.691553 4.340783 2.514809 15 H 4.162607 4.828941 4.340783 4.691553 3.080995 16 O 5.074044 6.105433 5.033493 5.033493 4.682523 17 H 7.189629 8.114567 7.259923 7.259923 6.221590 18 H 6.723278 7.513165 6.811475 7.040203 5.583396 19 H 6.723278 7.513165 7.040203 6.811475 5.292073 11 12 13 14 15 11 H 0.000000 12 H 2.488748 0.000000 13 H 3.059760 1.779963 0.000000 14 H 3.080995 3.059760 2.488748 0.000000 15 H 2.514809 2.488748 3.059760 1.779963 0.000000 16 O 4.682523 2.636595 2.636595 3.140998 3.140998 17 H 6.221590 4.782909 4.782909 3.898998 3.898998 18 H 5.292073 4.450852 4.793574 3.303401 2.782839 19 H 5.583396 4.793574 4.450852 2.782839 3.303401 16 17 18 19 16 O 0.000000 17 H 2.541985 0.000000 18 H 3.140998 1.779963 0.000000 19 H 3.140998 1.779963 1.779963 0.000000 Stoichiometry C6H12O Framework group CS[SG(C6H2O),X(H10)] Deg. of freedom 30 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 -0.448781 -3.074944 0.000000 2 6 0 0.195604 -1.676242 0.000000 3 6 0 -0.693516 -0.418837 0.000000 4 6 0 0.195604 0.838568 0.000000 5 6 0 -0.693516 2.095973 0.000000 6 6 0 0.195604 3.353377 0.000000 7 1 0 -0.433708 4.243359 0.000000 8 1 0 0.824915 3.353377 0.889981 9 1 0 0.824915 3.353377 -0.889981 10 1 0 -1.322828 2.095973 -0.889981 11 1 0 -1.322828 2.095973 0.889981 12 1 0 0.824915 0.838568 0.889981 13 1 0 0.824915 0.838568 -0.889981 14 1 0 -1.322828 -0.418837 -0.889981 15 1 0 -1.322828 -0.418837 0.889981 16 8 0 1.465226 -1.559258 0.000000 17 1 0 0.332561 -3.834947 0.000000 18 1 0 -1.067497 -3.189938 0.889981 19 1 0 -1.067497 -3.189938 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3515913 1.0532350 0.9488656 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 298.5483901805 Hartrees. NAtoms= 19 NActive= 19 NUniq= 14 SFac= 1.84D+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= 129 RedAO= T EigKep= 2.93D-03 NBF= 91 38 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 91 38 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 (A') (A') (A') (A') (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=53298899. 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) = -311.088844211 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 129 NOA= 28 NOB= 28 NVA= 101 NVB= 101 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=53306299. 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= 9.43D-14 3.33D-08 XBig12= 1.16D+01 1.68D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 9.43D-14 3.33D-08 XBig12= 1.23D-01 2.83D-01. 3 vectors produced by pass 2 Test12= 9.43D-14 3.33D-08 XBig12= 6.11D-04 7.73D-03. 3 vectors produced by pass 3 Test12= 9.43D-14 3.33D-08 XBig12= 1.39D-06 5.79D-04. 3 vectors produced by pass 4 Test12= 9.43D-14 3.33D-08 XBig12= 3.66D-09 1.21D-05. 3 vectors produced by pass 5 Test12= 9.43D-14 3.33D-08 XBig12= 2.54D-12 3.53D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 = 159.2971 Anisotropy = 50.4453 XX= 144.5114 YX= 17.6928 ZX= -0.0000 XY= 3.8064 YY= 190.5406 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 142.8392 Eigenvalues: 142.1247 142.8392 192.9273 2 C Isotropic = -27.6847 Anisotropy = 195.7155 XX= -73.2717 YX= 0.0418 ZX= 0.0000 XY= -0.9502 YY= -112.5747 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 102.7923 Eigenvalues: -112.5799 -73.2664 102.7923 3 C Isotropic = 144.4052 Anisotropy = 50.5193 XX= 126.7421 YX= -10.5112 ZX= -0.0000 XY= -4.1339 YY= 177.0404 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 129.4332 Eigenvalues: 125.6977 129.4332 178.0847 4 C Isotropic = 158.4600 Anisotropy = 24.0932 XX= 157.1354 YX= -11.2123 ZX= 0.0000 XY= -2.7318 YY= 171.7263 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 146.5182 Eigenvalues: 146.5182 154.3396 174.5221 5 C Isotropic = 163.4703 Anisotropy = 16.5552 XX= 161.6968 YX= -5.7714 ZX= 0.0000 XY= 1.5276 YY= 174.1556 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 154.5583 Eigenvalues: 154.5583 161.3454 174.5071 6 C Isotropic = 172.8602 Anisotropy = 23.5934 XX= 170.8437 YX= 10.8321 ZX= -0.0000 XY= 4.6006 YY= 185.2338 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 162.5030 Eigenvalues: 162.5030 167.4884 188.5892 7 H Isotropic = 31.1461 Anisotropy = 9.7219 XX= 29.5960 YX= -1.5075 ZX= -0.0000 XY= -2.7696 YY= 37.0578 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 26.7843 Eigenvalues: 26.7843 29.0265 37.6273 8 H Isotropic = 31.3170 Anisotropy = 7.6226 XX= 30.9449 YX= 1.5596 ZX= 3.9092 XY= 2.5536 YY= 30.9615 ZY= 1.8095 XZ= 3.3449 YZ= 1.4727 ZZ= 32.0447 Eigenvalues: 27.7239 29.8284 36.3988 9 H Isotropic = 31.3170 Anisotropy = 7.6226 XX= 30.9449 YX= 1.5596 ZX= -3.9092 XY= 2.5536 YY= 30.9615 ZY= -1.8095 XZ= -3.3449 YZ= -1.4727 ZZ= 32.0447 Eigenvalues: 27.7239 29.8284 36.3988 10 H Isotropic = 31.1010 Anisotropy = 6.4258 XX= 31.5068 YX= 0.2739 ZX= 4.5648 XY= 0.1151 YY= 31.3374 ZY= -0.5929 XZ= 4.1097 YZ= -0.9449 ZZ= 30.4588 Eigenvalues: 26.5109 31.4073 35.3849 11 H Isotropic = 31.1010 Anisotropy = 6.4258 XX= 31.5068 YX= 0.2739 ZX= -4.5648 XY= 0.1151 YY= 31.3374 ZY= 0.5929 XZ= -4.1097 YZ= 0.9449 ZZ= 30.4588 Eigenvalues: 26.5109 31.4073 35.3849 12 H Isotropic = 30.5127 Anisotropy = 5.3227 XX= 30.4030 YX= -0.5458 ZX= 3.8133 XY= -0.1721 YY= 31.0417 ZY= -0.5405 XZ= 3.7587 YZ= 0.5162 ZZ= 30.0936 Eigenvalues: 26.4465 31.0305 34.0612 13 H Isotropic = 30.5127 Anisotropy = 5.3227 XX= 30.4030 YX= -0.5458 ZX= -3.8133 XY= -0.1721 YY= 31.0417 ZY= 0.5405 XZ= -3.7587 YZ= -0.5162 ZZ= 30.0936 Eigenvalues: 26.4465 31.0305 34.0612 14 H Isotropic = 29.9626 Anisotropy = 5.7522 XX= 28.5318 YX= 2.5700 ZX= 2.0301 XY= 1.4418 YY= 32.1213 ZY= 0.6802 XZ= 3.0245 YZ= 0.8899 ZZ= 29.2347 Eigenvalues: 26.1435 29.9469 33.7974 15 H Isotropic = 29.9626 Anisotropy = 5.7522 XX= 28.5318 YX= 2.5700 ZX= -2.0301 XY= 1.4418 YY= 32.1213 ZY= -0.6802 XZ= -3.0245 YZ= -0.8899 ZZ= 29.2347 Eigenvalues: 26.1435 29.9469 33.7974 16 O Isotropic = -383.5714 Anisotropy = 1058.1233 XX= -996.8950 YX= -42.2707 ZX= 0.0000 XY= -58.6610 YY= -475.6635 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 321.8441 Eigenvalues: -1001.7361 -470.8223 321.8441 17 H Isotropic = 30.1638 Anisotropy = 6.1585 XX= 30.4478 YX= -0.1345 ZX= 0.0000 XY= -4.5857 YY= 32.8120 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 27.2317 Eigenvalues: 27.2317 28.9903 34.2695 18 H Isotropic = 30.2412 Anisotropy = 4.1232 XX= 29.3517 YX= -0.7747 ZX= -1.8274 XY= 0.9836 YY= 30.9507 ZY= -1.5136 XZ= -2.8245 YZ= -1.3213 ZZ= 30.4212 Eigenvalues: 27.3090 30.4246 32.9900 19 H Isotropic = 30.2412 Anisotropy = 4.1232 XX= 29.3517 YX= -0.7747 ZX= 1.8274 XY= 0.9836 YY= 30.9507 ZY= 1.5136 XZ= 2.8245 YZ= 1.3213 ZZ= 30.4212 Eigenvalues: 27.3090 30.4246 32.9900 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13500 -10.28034 -10.19464 -10.19251 -10.17689 Alpha occ. eigenvalues -- -10.17530 -10.16851 -1.00334 -0.80019 -0.75467 Alpha occ. eigenvalues -- -0.72174 -0.64129 -0.57929 -0.52451 -0.48455 Alpha occ. eigenvalues -- -0.45287 -0.44572 -0.43675 -0.41709 -0.40544 Alpha occ. eigenvalues -- -0.39121 -0.36810 -0.36262 -0.33409 -0.33222 Alpha occ. eigenvalues -- -0.33080 -0.31473 -0.24171 Alpha virt. eigenvalues -- -0.02216 0.08300 0.10177 0.13053 0.13490 Alpha virt. eigenvalues -- 0.14980 0.15196 0.16517 0.17089 0.18526 Alpha virt. eigenvalues -- 0.18668 0.19888 0.20966 0.21319 0.23411 Alpha virt. eigenvalues -- 0.24055 0.25614 0.31669 0.34649 0.47944 Alpha virt. eigenvalues -- 0.51238 0.54391 0.54447 0.55806 0.56468 Alpha virt. eigenvalues -- 0.58146 0.60454 0.61857 0.63467 0.65468 Alpha virt. eigenvalues -- 0.69617 0.71789 0.76170 0.76244 0.77171 Alpha virt. eigenvalues -- 0.82173 0.83166 0.85956 0.86699 0.88561 Alpha virt. eigenvalues -- 0.89482 0.90858 0.92056 0.92383 0.93131 Alpha virt. eigenvalues -- 0.94952 0.95917 0.96754 0.99148 0.99735 Alpha virt. eigenvalues -- 1.02851 1.06979 1.13037 1.15991 1.35640 Alpha virt. eigenvalues -- 1.38540 1.39649 1.41795 1.47208 1.49710 Alpha virt. eigenvalues -- 1.58267 1.65099 1.71960 1.73908 1.77570 Alpha virt. eigenvalues -- 1.83134 1.84862 1.87817 1.88232 1.91874 Alpha virt. eigenvalues -- 1.93987 1.96437 1.96512 2.01787 2.03654 Alpha virt. eigenvalues -- 2.05417 2.11185 2.13484 2.22937 2.23240 Alpha virt. eigenvalues -- 2.26211 2.30274 2.33614 2.35503 2.39089 Alpha virt. eigenvalues -- 2.42695 2.50886 2.54069 2.57517 2.60704 Alpha virt. eigenvalues -- 2.66722 2.82042 2.92520 2.94776 3.91859 Alpha virt. eigenvalues -- 4.07341 4.17754 4.28511 4.36098 4.42403 Alpha virt. eigenvalues -- 4.56643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.310638 0.331151 -0.119488 0.004982 -0.000056 0.000001 2 C 0.331151 4.561270 0.278179 -0.030398 0.004920 -0.000100 3 C -0.119488 0.278179 5.339937 0.350050 -0.042985 0.004235 4 C 0.004982 -0.030398 0.350050 4.970043 0.360489 -0.049986 5 C -0.000056 0.004920 -0.042985 0.360489 5.003559 0.373950 6 C 0.000001 -0.000100 0.004235 -0.049986 0.373950 5.061081 7 H -0.000000 0.000001 -0.000179 0.004646 -0.030521 0.370895 8 H -0.000000 -0.000002 0.000073 -0.004681 -0.035965 0.380184 9 H -0.000000 -0.000002 0.000073 -0.004681 -0.035965 0.380184 10 H -0.000001 -0.000003 -0.004623 -0.037422 0.374864 -0.038070 11 H -0.000001 -0.000003 -0.004623 -0.037422 0.374864 -0.038070 12 H 0.000239 -0.002239 -0.039504 0.384879 -0.041540 -0.002929 13 H 0.000239 -0.002239 -0.039504 0.384879 -0.041540 -0.002929 14 H 0.001773 -0.024011 0.355020 -0.033873 -0.003365 0.000022 15 H 0.001773 -0.024011 0.355020 -0.033873 -0.003365 0.000022 16 O -0.071617 0.539714 -0.090262 0.007232 0.000901 0.000003 17 H 0.349898 -0.018171 0.005308 -0.000153 0.000001 -0.000000 18 H 0.354612 -0.024561 0.003780 -0.000072 -0.000004 -0.000000 19 H 0.354612 -0.024561 0.003780 -0.000072 -0.000004 -0.000000 7 8 9 10 11 12 1 C -0.000000 -0.000000 -0.000000 -0.000001 -0.000001 0.000239 2 C 0.000001 -0.000002 -0.000002 -0.000003 -0.000003 -0.002239 3 C -0.000179 0.000073 0.000073 -0.004623 -0.004623 -0.039504 4 C 0.004646 -0.004681 -0.004681 -0.037422 -0.037422 0.384879 5 C -0.030521 -0.035965 -0.035965 0.374864 0.374864 -0.041540 6 C 0.370895 0.380184 0.380184 -0.038070 -0.038070 -0.002929 7 H 0.580271 -0.029683 -0.029683 -0.002671 -0.002671 -0.000012 8 H -0.029683 0.570352 -0.030483 0.005367 -0.004488 0.005062 9 H -0.029683 -0.030483 0.570352 -0.004488 0.005367 -0.000423 10 H -0.002671 0.005367 -0.004488 0.610942 -0.037518 0.005513 11 H -0.002671 -0.004488 0.005367 -0.037518 0.610942 -0.004920 12 H -0.000012 0.005062 -0.000423 0.005513 -0.004920 0.572497 13 H -0.000012 -0.000423 0.005062 -0.004920 0.005513 -0.031130 14 H 0.000002 0.000007 0.000003 0.004892 -0.000334 0.005224 15 H 0.000002 0.000003 0.000007 -0.000334 0.004892 -0.004451 16 O 0.000000 -0.000003 -0.000003 -0.000007 -0.000007 0.004126 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 -0.000000 0.000001 -0.000001 -0.000014 19 H 0.000000 -0.000000 0.000000 -0.000001 0.000001 -0.000001 13 14 15 16 17 18 1 C 0.000239 0.001773 0.001773 -0.071617 0.349898 0.354612 2 C -0.002239 -0.024011 -0.024011 0.539714 -0.018171 -0.024561 3 C -0.039504 0.355020 0.355020 -0.090262 0.005308 0.003780 4 C 0.384879 -0.033873 -0.033873 0.007232 -0.000153 -0.000072 5 C -0.041540 -0.003365 -0.003365 0.000901 0.000001 -0.000004 6 C -0.002929 0.000022 0.000022 0.000003 -0.000000 -0.000000 7 H -0.000012 0.000002 0.000002 0.000000 0.000000 0.000000 8 H -0.000423 0.000007 0.000003 -0.000003 0.000000 0.000000 9 H 0.005062 0.000003 0.000007 -0.000003 0.000000 -0.000000 10 H -0.004920 0.004892 -0.000334 -0.000007 0.000000 0.000001 11 H 0.005513 -0.000334 0.004892 -0.000007 0.000000 -0.000001 12 H -0.031130 0.005224 -0.004451 0.004126 -0.000000 -0.000014 13 H 0.572497 -0.004451 0.005224 0.004126 -0.000000 -0.000001 14 H -0.004451 0.568580 -0.030113 0.001076 -0.000104 -0.000189 15 H 0.005224 -0.030113 0.568580 0.001076 -0.000104 0.001093 16 O 0.004126 0.001076 0.001076 8.048697 0.006123 0.001309 17 H -0.000000 -0.000104 -0.000104 0.006123 0.518394 -0.022574 18 H -0.000001 -0.000189 0.001093 0.001309 -0.022574 0.544218 19 H -0.000014 0.001093 -0.000189 0.001309 -0.022574 -0.025816 19 1 C 0.354612 2 C -0.024561 3 C 0.003780 4 C -0.000072 5 C -0.000004 6 C -0.000000 7 H 0.000000 8 H -0.000000 9 H 0.000000 10 H -0.000001 11 H 0.000001 12 H -0.000001 13 H -0.000014 14 H 0.001093 15 H -0.000189 16 O 0.001309 17 H -0.022574 18 H -0.025816 19 H 0.544218 Mulliken charges: 1 1 C -0.518756 2 C 0.435067 3 C -0.354285 4 C -0.234566 5 C -0.258240 6 C -0.438495 7 H 0.139612 8 H 0.144679 9 H 0.144679 10 H 0.128479 11 H 0.128479 12 H 0.149622 13 H 0.149622 14 H 0.158750 15 H 0.158750 16 O -0.453791 17 H 0.183957 18 H 0.168219 19 H 0.168219 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001639 2 C 0.435067 3 C -0.036786 4 C 0.064678 5 C -0.001283 6 C -0.009524 16 O -0.453791 Electronic spatial extent (au): = 1254.7785 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7885 Y= -0.1938 Z= -0.0000 Tot= 2.7952 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7789 YY= -43.1453 ZZ= -42.9027 XY= 4.3674 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8366 YY= 1.7970 ZZ= 2.0396 XY= 4.3674 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3691 YYY= -21.5166 ZZZ= 0.0000 XYY= -5.8398 XXY= 3.3945 XXZ= -0.0000 XZZ= 0.9372 YZZ= -3.1655 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -221.3743 YYYY= -1379.9769 ZZZZ= -75.6342 XXXY= 22.8236 XXXZ= -0.0000 YYYX= 9.4953 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -276.9438 XXZZ= -43.7909 YYZZ= -240.2155 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 7.4760 N-N= 2.985483901805D+02 E-N=-1.319374267361D+03 KE= 3.079485188168D+02 Symmetry A' KE= 2.944174220396D+02 Symmetry A" KE= 1.353109677715D+01 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C6H12O1\AVANAARTSEN\11-Mar-20 19\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\hexan-2-one\\0,1\C\C,1, 1.54\C,2,1.54,1,120.\C,3,1.54,2,109.47122063,1,180.,0\C,4,1.54,3,109.4 7122063,2,-180.,0\C,5,1.54,4,109.47122063,3,180.,0\H,6,1.09,5,109.4712 2063,4,180.,0\H,6,1.089999999,5,109.47122063,4,-59.99999958,0\H,6,1.08 9999999,5,109.47122063,4,59.99999958,0\H,5,1.089999997,4,109.47122063, 3,-59.99999956,0\H,5,1.089999997,4,109.47122063,3,59.99999956,0\H,4,1. 089999997,3,109.47122063,2,-59.99999954,0\H,4,1.089999997,3,109.471220 63,2,59.99999954,0\H,3,1.089999998,4,109.47122063,5,59.99999957,0\H,3, 1.089999998,4,109.47122063,5,-59.99999957,0\O,2,1.275,1,120.,3,180.,0\ H,1,1.09,2,109.47122063,3,180.,0\H,1,1.089999999,2,109.47122063,3,-60. 00000036,0\H,1,1.089999999,2,109.47122063,3,60.00000036,0\\Version=ES6 4L-G16RevB.01\State=1-A'\HF=-311.0888442\RMSD=1.865e-09\Dipole=0.96451 33,0.,-0.5283059\Quadrupole=-4.5871367,1.516395,3.0707418,0.,-0.518273 9,0.\PG=CS [SG(C6H2O1),X(H10)]\\@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 1 minutes 5.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 6.6 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 11 22:13:48 2019.