Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324254/Gau-7553.inp" -scrdir="/scratch/webmo-13362/324254/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7554. 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 25-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; ----------------------- 4-methylpent-1-en-3-one ----------------------- 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 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 C 10 B10 1 A9 2 D8 0 C 11 B11 10 A10 1 D9 0 H 12 B12 11 A11 10 D10 0 H 12 B13 11 A12 10 D11 0 H 11 B14 10 A13 1 D12 0 O 10 B15 1 A14 2 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.54 B10 1.54 B11 1.309 B12 1.09 B13 1.09 B14 1.09 B15 1.275 B16 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 109.47122 D1 120. D2 -120. D3 180. D4 180. D5 -60. D6 60. D7 -60. D8 77.68573 D9 -180. D10 180. D11 0. D12 0. D13 -102.31427 D14 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 1 0 -1.451926 0.000000 -1.603333 8 1 0 -1.965757 -0.889981 -0.150000 9 1 0 -1.965757 0.889981 -0.150000 10 6 0 0.725963 1.257405 -0.513333 11 6 0 2.264777 1.316720 -0.501829 12 6 0 2.881846 2.385514 -0.938162 13 1 0 3.971006 2.427497 -0.930019 14 1 0 2.306516 3.233512 -1.309638 15 1 0 2.840107 0.468722 -0.130352 16 8 0 0.052985 2.249329 -0.947858 17 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 H 2.163046 3.462461 4.294772 3.737486 3.737486 8 H 2.163046 2.740870 3.737486 3.080996 2.514809 9 H 2.163046 2.740870 3.737486 2.514809 3.080996 10 C 1.540000 2.514809 2.740870 2.740870 3.462461 11 C 2.667358 3.321450 3.008157 3.699672 4.286607 12 C 3.856924 4.487427 4.147622 4.673471 5.507594 13 H 4.746216 5.269025 4.752253 5.523188 6.256782 14 H 4.182197 4.888359 4.734370 4.875416 5.939760 15 H 2.881475 3.328060 2.764152 3.944900 4.151006 16 O 2.441460 3.354360 3.760156 3.209112 4.278533 17 H 1.090000 2.163046 2.488748 3.059760 2.488748 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 C 2.514809 2.740870 3.462461 2.740870 0.000000 11 C 3.943066 4.094014 4.784426 4.266533 1.540000 12 C 4.965152 4.991464 5.903331 5.133914 2.470008 13 H 5.956053 5.979489 6.845382 6.182034 3.474630 14 H 5.021513 4.966663 6.049816 5.008913 2.652782 15 H 4.334504 4.561899 4.994276 4.824331 2.288733 16 O 2.740995 2.784580 3.816696 2.561196 1.275000 17 H 2.163046 2.488748 2.488748 3.059760 2.163046 11 12 13 14 15 11 C 0.000000 12 C 1.309000 0.000000 13 H 2.080479 1.090000 0.000000 14 H 2.080479 1.090000 1.887935 0.000000 15 H 1.090000 2.080479 2.399000 3.052786 0.000000 16 O 2.441460 2.832153 3.922111 2.485538 3.406894 17 H 2.820377 4.082498 4.824817 4.594825 2.704055 16 17 16 O 0.000000 17 H 3.226348 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044159 0.283645 -0.419519 2 6 0 1.472680 1.383142 0.569965 3 1 0 0.749552 2.198280 0.542846 4 1 0 1.515552 0.968837 1.577245 5 1 0 2.456239 1.760522 0.290152 6 6 0 2.065825 -0.868018 -0.381205 7 1 0 1.762522 -1.646233 -1.081553 8 1 0 3.049384 -0.490638 -0.661018 9 1 0 2.108698 -1.282323 0.626076 10 6 0 -0.345457 -0.249534 -0.024186 11 6 0 -1.607798 0.564449 -0.364076 12 6 0 -2.788971 0.111247 -0.028043 13 1 0 -3.682447 0.687378 -0.268614 14 1 0 -2.879055 -0.842265 0.492342 15 1 0 -1.517714 1.517961 -0.884460 16 8 0 -0.450830 -1.364881 0.584521 17 1 0 1.001286 0.697949 -1.426799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6881302 1.7230701 1.4219237 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 292.8017054841 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.78D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -309.854748721 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 125 NOA= 27 NOB= 27 NVA= 98 NVB= 98 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in canonical form, NReq=33056491. 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= 8.82D-14 3.33D-08 XBig12= 7.43D+00 1.08D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 8.82D-14 3.33D-08 XBig12= 7.32D-02 2.01D-01. 3 vectors produced by pass 2 Test12= 8.82D-14 3.33D-08 XBig12= 4.43D-04 6.31D-03. 3 vectors produced by pass 3 Test12= 8.82D-14 3.33D-08 XBig12= 1.42D-06 3.69D-04. 3 vectors produced by pass 4 Test12= 8.82D-14 3.33D-08 XBig12= 2.08D-09 1.09D-05. 3 vectors produced by pass 5 Test12= 8.82D-14 3.33D-08 XBig12= 4.64D-12 1.01D-06. 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 = 145.8601 Anisotropy = 29.1650 XX= 162.1355 YX= -1.8183 ZX= -7.6982 XY= 5.4060 YY= 133.9037 ZY= 0.5340 XZ= -9.6053 YZ= 5.2198 ZZ= 141.5413 Eigenvalues: 132.1307 140.1463 165.3035 2 C Isotropic = 170.4127 Anisotropy = 25.9962 XX= 162.0125 YX= 4.5171 ZX= 4.7680 XY= 0.3279 YY= 178.3808 ZY= 9.7245 XZ= 3.0259 YZ= 13.9527 ZZ= 170.8447 Eigenvalues: 159.9984 163.4961 187.7435 3 H Isotropic = 30.9575 Anisotropy = 8.2477 XX= 30.5314 YX= -2.5377 ZX= 0.6485 XY= -3.6828 YY= 34.5004 ZY= 0.8860 XZ= 0.6605 YZ= 3.1223 ZZ= 27.8406 Eigenvalues: 26.5749 29.8416 36.4560 4 H Isotropic = 31.4868 Anisotropy = 6.9279 XX= 28.4382 YX= -0.0911 ZX= 0.6744 XY= 0.2943 YY= 30.0970 ZY= 0.4456 XZ= 1.6367 YZ= -0.0997 ZZ= 35.9254 Eigenvalues: 28.2608 30.0942 36.1055 5 H Isotropic = 31.1191 Anisotropy = 7.8835 XX= 33.4499 YX= 3.4302 ZX= -1.0110 XY= 3.7119 YY= 32.0135 ZY= 0.2446 XZ= 0.0229 YZ= 0.7633 ZZ= 27.8938 Eigenvalues: 27.5685 29.4140 36.3748 6 C Isotropic = 169.5307 Anisotropy = 22.7172 XX= 170.0762 YX= -10.8863 ZX= -4.9394 XY= -5.7231 YY= 178.1732 ZY= 5.0996 XZ= -1.6882 YZ= 4.0815 ZZ= 160.3429 Eigenvalues: 159.0084 164.9083 184.6755 7 H Isotropic = 31.0632 Anisotropy = 8.9995 XX= 28.6044 YX= -1.2270 ZX= 0.2253 XY= -0.4017 YY= 34.0378 ZY= 4.3548 XZ= -0.5214 YZ= 4.3782 ZZ= 30.5475 Eigenvalues: 27.4850 28.6419 37.0629 8 H Isotropic = 31.6602 Anisotropy = 7.5648 XX= 35.9236 YX= 0.1259 ZX= -2.4590 XY= -0.2822 YY= 30.3297 ZY= -0.1261 XZ= -2.5230 YZ= 0.3151 ZZ= 28.7272 Eigenvalues: 27.9472 30.3300 36.7034 9 H Isotropic = 30.6062 Anisotropy = 6.9688 XX= 29.0745 YX= -1.5057 ZX= 0.9148 XY= -0.6640 YY= 30.9843 ZY= -3.7759 XZ= 0.4939 YZ= -3.4363 ZZ= 31.7598 Eigenvalues: 27.6517 28.9148 35.2520 10 C Isotropic = -19.9076 Anisotropy = 180.2034 XX= -99.1147 YX= 30.1339 ZX= 2.5590 XY= 30.2471 YY= -23.0973 ZY= 67.7252 XZ= 0.9034 YZ= 65.6132 ZZ= 62.4892 Eigenvalues: -112.7077 -47.2430 100.2280 11 C Isotropic = 64.7466 Anisotropy = 126.7584 XX= 69.5883 YX= 34.8834 ZX= -14.1691 XY= 31.9796 YY= 11.6421 ZY= 69.5451 XZ= -11.1286 YZ= 71.1590 ZZ= 113.0094 Eigenvalues: -36.3074 81.2950 149.2522 12 C Isotropic = 68.9047 Anisotropy = 163.4396 XX= 41.3441 YX= 44.2251 ZX= -13.5993 XY= 31.7965 YY= 28.9359 ZY= 77.4820 XZ= -9.2477 YZ= 78.5381 ZZ= 136.4342 Eigenvalues: -32.6430 61.4927 177.8644 13 H Isotropic = 26.6993 Anisotropy = 3.9478 XX= 28.4969 YX= 1.3427 ZX= -0.8039 XY= 1.6977 YY= 25.5706 ZY= 0.2606 XZ= -1.1555 YZ= 0.3914 ZZ= 26.0305 Eigenvalues: 24.5719 26.1949 29.3312 14 H Isotropic = 25.4908 Anisotropy = 5.5759 XX= 28.2411 YX= 2.6753 ZX= -1.6855 XY= 1.1221 YY= 24.1247 ZY= 0.0207 XZ= -0.6157 YZ= -0.0007 ZZ= 24.1066 Eigenvalues: 23.1438 24.1205 29.2081 15 H Isotropic = 25.6890 Anisotropy = 6.9744 XX= 30.1669 YX= 1.1776 ZX= -0.4483 XY= 1.0893 YY= 22.6340 ZY= 1.1333 XZ= -0.1993 YZ= 0.9462 ZZ= 24.2661 Eigenvalues: 21.9637 24.7647 30.3386 16 O Isotropic = -295.5307 Anisotropy = 1029.5542 XX= -410.6060 YX= 19.8817 ZX= 67.3223 XY= 4.8489 YY= -600.2526 ZY= 535.2640 XZ= 53.1871 YZ= 482.0091 ZZ= 124.2664 Eigenvalues: -863.0615 -414.3695 390.8387 17 H Isotropic = 29.7987 Anisotropy = 5.6045 XX= 28.3954 YX= -1.4195 ZX= 0.9170 XY= -3.0512 YY= 28.4872 ZY= -0.5440 XZ= 1.5000 YZ= -1.8720 ZZ= 32.5135 Eigenvalues: 26.2054 29.6556 33.5350 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13528 -10.27885 -10.20142 -10.20072 -10.19972 Alpha occ. eigenvalues -- -10.18567 -10.16967 -1.00473 -0.80376 -0.78381 Alpha occ. eigenvalues -- -0.68598 -0.65193 -0.57984 -0.52117 -0.49652 Alpha occ. eigenvalues -- -0.45670 -0.43540 -0.43053 -0.41111 -0.39080 Alpha occ. eigenvalues -- -0.37506 -0.36421 -0.35683 -0.34026 -0.33281 Alpha occ. eigenvalues -- -0.28018 -0.24531 Alpha virt. eigenvalues -- -0.05724 0.05833 0.09016 0.11694 0.13363 Alpha virt. eigenvalues -- 0.14184 0.15217 0.16568 0.17297 0.18423 Alpha virt. eigenvalues -- 0.19663 0.20044 0.21483 0.23688 0.26258 Alpha virt. eigenvalues -- 0.32299 0.33853 0.34006 0.47792 0.50193 Alpha virt. eigenvalues -- 0.52042 0.53385 0.55563 0.58149 0.58699 Alpha virt. eigenvalues -- 0.61719 0.63162 0.66458 0.67430 0.69989 Alpha virt. eigenvalues -- 0.70670 0.74094 0.77314 0.79925 0.82293 Alpha virt. eigenvalues -- 0.84334 0.85694 0.87618 0.89038 0.90017 Alpha virt. eigenvalues -- 0.90858 0.91424 0.93281 0.96667 0.98533 Alpha virt. eigenvalues -- 0.98770 1.02355 1.03107 1.08735 1.16191 Alpha virt. eigenvalues -- 1.17507 1.25207 1.33073 1.35420 1.39023 Alpha virt. eigenvalues -- 1.45935 1.48669 1.57537 1.60615 1.66016 Alpha virt. eigenvalues -- 1.70244 1.70975 1.75673 1.79298 1.82443 Alpha virt. eigenvalues -- 1.85904 1.89299 1.92886 1.94872 2.01443 Alpha virt. eigenvalues -- 2.03304 2.06634 2.08814 2.11434 2.17543 Alpha virt. eigenvalues -- 2.20969 2.25090 2.25896 2.31369 2.35434 Alpha virt. eigenvalues -- 2.36643 2.40243 2.45474 2.54437 2.58859 Alpha virt. eigenvalues -- 2.60614 2.70233 2.72563 2.83052 2.95760 Alpha virt. eigenvalues -- 3.04262 3.96985 4.10885 4.16115 4.22439 Alpha virt. eigenvalues -- 4.32297 4.41916 4.59192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.171521 0.359942 -0.035236 -0.037168 -0.030221 0.355022 2 C 0.359942 5.095922 0.368967 0.377088 0.376674 -0.051568 3 H -0.035236 0.368967 0.572046 -0.028449 -0.027830 0.005654 4 H -0.037168 0.377088 -0.028449 0.549116 -0.028432 -0.005652 5 H -0.030221 0.376674 -0.027830 -0.028432 0.554833 -0.004383 6 C 0.355022 -0.051568 0.005654 -0.005652 -0.004383 5.081040 7 H -0.031876 0.005118 -0.000213 0.000000 -0.000012 0.375944 8 H -0.032401 -0.004363 -0.000027 -0.000173 0.003801 0.361985 9 H -0.032305 -0.005350 0.000007 0.005739 -0.000416 0.378511 10 C 0.304895 -0.036068 -0.004464 -0.003912 0.003838 -0.032723 11 C -0.105276 0.000710 0.004095 0.000189 -0.000200 0.005227 12 C 0.008054 -0.000083 -0.000127 -0.000018 0.000007 -0.000219 13 H -0.000117 0.000001 0.000003 0.000000 0.000000 0.000002 14 H 0.000930 -0.000022 0.000003 -0.000006 0.000000 -0.000019 15 H 0.001327 -0.000204 0.001233 -0.000030 -0.000015 -0.000006 16 O -0.086244 -0.001721 0.000008 0.001937 -0.000045 0.001761 17 H 0.361918 -0.038815 -0.003000 0.005798 -0.004608 -0.043161 7 8 9 10 11 12 1 C -0.031876 -0.032401 -0.032305 0.304895 -0.105276 0.008054 2 C 0.005118 -0.004363 -0.005350 -0.036068 0.000710 -0.000083 3 H -0.000213 -0.000027 0.000007 -0.004464 0.004095 -0.000127 4 H 0.000000 -0.000173 0.005739 -0.003912 0.000189 -0.000018 5 H -0.000012 0.003801 -0.000416 0.003838 -0.000200 0.000007 6 C 0.375944 0.361985 0.378511 -0.032723 0.005227 -0.000219 7 H 0.557201 -0.029674 -0.024780 -0.002926 0.000087 0.000000 8 H -0.029674 0.595217 -0.030453 0.005064 -0.000056 0.000001 9 H -0.024780 -0.030453 0.536345 -0.007360 0.000334 -0.000003 10 C -0.002926 0.005064 -0.007360 4.579156 0.341512 -0.014498 11 C 0.000087 -0.000056 0.000334 0.341512 5.061554 0.609293 12 C 0.000000 0.000001 -0.000003 -0.014498 0.609293 5.027209 13 H 0.000000 0.000000 0.000000 0.003835 -0.027516 0.357173 14 H -0.000002 0.000000 -0.000005 -0.010793 -0.041394 0.365289 15 H -0.000008 -0.000005 -0.000009 -0.034507 0.356006 -0.053009 16 O 0.001899 0.000701 0.007935 0.521416 -0.076174 -0.004336 17 H -0.002431 -0.002774 0.005310 -0.036852 0.002272 -0.000120 13 14 15 16 17 1 C -0.000117 0.000930 0.001327 -0.086244 0.361918 2 C 0.000001 -0.000022 -0.000204 -0.001721 -0.038815 3 H 0.000003 0.000003 0.001233 0.000008 -0.003000 4 H 0.000000 -0.000006 -0.000030 0.001937 0.005798 5 H 0.000000 0.000000 -0.000015 -0.000045 -0.004608 6 C 0.000002 -0.000019 -0.000006 0.001761 -0.043161 7 H 0.000000 -0.000002 -0.000008 0.001899 -0.002431 8 H 0.000000 0.000000 -0.000005 0.000701 -0.002774 9 H 0.000000 -0.000005 -0.000009 0.007935 0.005310 10 C 0.003835 -0.010793 -0.034507 0.521416 -0.036852 11 C -0.027516 -0.041394 0.356006 -0.076174 0.002272 12 C 0.357173 0.365289 -0.053009 -0.004336 -0.000120 13 H 0.556832 -0.034380 -0.006841 0.000300 -0.000007 14 H -0.034380 0.514530 0.005793 0.017414 -0.000025 15 H -0.006841 0.005793 0.591241 0.002499 0.001078 16 O 0.000300 0.017414 0.002499 8.092243 0.002542 17 H -0.000007 -0.000025 0.001078 0.002542 0.611951 Mulliken charges: 1 1 C -0.172764 2 C -0.446226 3 H 0.147332 4 H 0.163975 5 H 0.157009 6 C -0.427417 7 H 0.151672 8 H 0.133158 9 H 0.166500 10 C 0.424387 11 C -0.130663 12 C -0.294613 13 H 0.150715 14 H 0.182686 15 H 0.135458 16 O -0.482134 17 H 0.140923 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031841 2 C 0.022090 6 C 0.023914 10 C 0.424387 11 C 0.004795 12 C 0.038789 16 O -0.482134 Electronic spatial extent (au): = 906.2981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1346 Y= 2.4215 Z= -1.1450 Tot= 2.6819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3697 YY= -45.7548 ZZ= -43.7011 XY= -0.9441 XZ= 0.4928 YZ= 0.4853 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2388 YY= -3.1462 ZZ= -1.0926 XY= -0.9441 XZ= 0.4928 YZ= 0.4853 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.0128 YYY= 0.6700 ZZZ= 2.5382 XYY= -1.0218 XXY= 1.4814 XXZ= 0.8152 XZZ= 1.9650 YZZ= -1.2077 YYZ= -3.2981 XYZ= 1.0502 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -762.1440 YYYY= -283.8545 ZZZZ= -111.7901 XXXY= 2.2555 XXXZ= -1.8100 YYYX= -1.1346 YYYZ= -2.4155 ZZZX= -0.9751 ZZZY= -4.1185 XXYY= -180.1838 XXZZ= -160.7012 YYZZ= -65.5855 XXYZ= -8.7928 YYXZ= 1.2969 ZZXY= -0.5045 N-N= 2.928017054841D+02 E-N=-1.305365538606D+03 KE= 3.067480911870D+02 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C6H10O1\AVANAARTSEN\25-Jan-201 9\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\4-methylpent-1-en-3-one\ \0,1\C\C,1,1.54\H,2,1.09,1,109.47122063\H,2,1.09,1,109.47122063,3,120. ,0\H,2,1.09,1,109.47122063,3,-120.,0\C,1,1.54,2,109.47122063,3,180.,0\ H,6,1.09,1,109.47122063,2,180.,0\H,6,1.09,1,109.47122063,2,-60.,0\H,6, 1.09,1,109.47122063,2,60.,0\C,1,1.54,2,109.47122063,3,-60.,0\C,10,1.54 ,1,120.,2,77.68573069,0\C,11,1.309,10,120.,1,-179.9999991,0\H,12,1.09, 11,120.,10,180.,0\H,12,1.09,11,120.,10,0.,0\H,11,1.09,10,120.,1,0.,0\O ,10,1.275,1,120.,2,-102.3142693,0\H,1,1.09,2,109.47122063,3,60.,0\\Ver sion=EM64L-G09RevD.01\State=1-A\HF=-309.8547487\RMSD=5.536e-09\Dipole= 0.6718713,-0.7214785,0.3759972\Quadrupole=1.9498961,-0.8493683,-1.1005 279,2.0159433,-1.3324103,0.2861236\PG=C01 [X(C6H10O1)]\\@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 39.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 10:49:51 2019.