Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385326/Gau-518410.inp" -scrdir="/scratch/webmo-1704971/385326/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 518411. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------- #N B3LYP/6-311+G(2d,p) NMR -------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; --------------------------- C7H12O3 ethyl levulinate C1 --------------------------- 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 O 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 8 A10 9 D9 0 H 7 B12 8 A11 9 D10 0 O 5 B13 4 A12 3 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 H 3 B16 4 A15 5 D14 0 H 3 B17 4 A16 5 D15 0 O 2 B18 1 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.51422 B2 1.51874 B3 1.52128 B4 1.5115 B5 1.34681 B6 1.44907 B7 1.51276 B8 1.09233 B9 1.09144 B10 1.09139 B11 1.09124 B12 1.09119 B13 1.20777 B14 1.09166 B15 1.09365 B16 1.09549 B17 1.09492 B18 1.21147 B19 1.08833 B20 1.09452 B21 1.09286 A1 116.22431 A2 113.64301 A3 112.72197 A4 110.99532 A5 116.31114 A6 107.65119 A7 109.61521 A8 111.07289 A9 111.06104 A10 112.11246 A11 112.12454 A12 125.45216 A13 111.67428 A14 110.18146 A15 110.18983 A16 111.33045 A17 121.64825 A18 110.00185 A19 109.3626 A20 111.09299 D1 171.77551 D2 169.98083 D3 168.07688 D4 177.99068 D5 -179.59454 D6 179.99428 D7 -60.3879 D8 60.3709 D9 60.70221 D10 -60.71805 D11 -12.86522 D12 -66.98825 D13 49.48265 D14 48.95217 D15 -66.68866 D16 -179.85659 D17 169.49265 D18 -70.66943 D19 47.17135 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 1.514223 3 6 0 1.362414 0.000000 2.185332 4 6 0 1.300234 0.199356 3.692212 5 6 0 2.630076 -0.042965 4.368558 6 8 0 2.608084 0.387644 5.644488 7 6 0 3.814688 0.169786 6.416784 8 6 0 3.573301 0.713060 7.807838 9 1 0 4.466100 0.564739 8.419471 10 1 0 3.351691 1.781369 7.778923 11 1 0 2.738909 0.200525 8.289735 12 1 0 4.032551 -0.899448 6.425467 13 1 0 4.642460 0.674754 5.916291 14 8 0 3.590662 -0.567250 3.857563 15 1 0 0.947326 1.199087 3.952423 16 1 0 0.570475 -0.485277 4.133585 17 1 0 1.850662 -0.951946 1.949717 18 1 0 1.991380 0.759048 1.708788 19 8 0 -1.031300 -0.002581 2.149883 20 1 0 -1.005531 -0.186498 -0.372262 21 1 0 0.341812 0.974395 -0.362882 22 1 0 0.693157 -0.747791 -0.393301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514223 0.000000 3 C 2.575238 1.518736 0.000000 4 C 3.919539 2.544403 1.521281 0.000000 5 C 5.099357 3.881543 2.524933 1.511504 0.000000 6 O 6.229977 4.900148 3.696988 2.357393 1.346812 7 C 7.466980 6.214159 4.893634 3.707647 2.375668 8 C 8.616221 7.272312 6.083506 4.729599 3.645531 9 H 9.547380 8.243023 6.986865 5.701157 4.488896 10 H 8.655562 7.324860 6.198286 4.838641 3.934401 11 H 8.732786 7.310909 6.260885 4.817365 3.930237 12 H 7.639182 6.418005 5.090912 4.017911 2.632750 13 H 7.550512 6.433190 5.013387 4.042648 2.638235 14 O 5.300511 4.325028 2.843100 2.420968 1.207774 15 H 4.237556 2.877508 2.175481 1.091657 2.132489 16 H 4.200888 2.724333 2.158321 1.093654 2.119625 17 H 2.851763 2.126219 1.095492 2.159805 2.698986 18 H 2.731612 2.140001 1.094918 2.173686 2.850532 19 O 2.384446 1.211466 2.393978 2.802786 4.281334 20 H 1.088326 2.145857 3.490449 4.688858 5.976087 21 H 1.094515 2.142383 2.912811 4.238283 5.353288 22 H 1.092860 2.162940 2.767029 4.237576 5.188809 6 7 8 9 10 6 O 0.000000 7 C 1.449068 0.000000 8 C 2.391155 1.512761 0.000000 9 H 3.344267 2.142681 1.092330 0.000000 10 H 2.655416 2.160321 1.091436 1.769858 0.000000 11 H 2.655083 2.160137 1.091387 1.769936 1.770734 12 H 2.072593 1.091239 2.173026 2.511546 3.079317 13 H 2.072437 1.091188 2.173136 2.511796 2.521920 14 O 2.251751 2.672643 4.152610 4.781087 4.577137 15 H 2.505921 3.918457 4.690010 5.721773 4.556548 16 H 2.682661 4.020824 4.894192 5.886192 5.114816 17 H 4.002439 5.007032 6.329085 7.141328 6.610881 18 H 4.001000 5.083002 6.301032 7.155087 6.304136 19 O 5.060598 6.459083 7.329867 8.357691 7.353855 20 H 7.041955 8.333822 9.417481 10.382566 9.449852 21 H 6.447383 7.659773 8.790420 9.711194 8.717773 22 H 6.435142 7.547395 8.814080 9.675887 8.958220 11 12 13 14 15 11 H 0.000000 12 H 2.521695 0.000000 13 H 3.079227 1.763339 0.000000 14 O 4.578113 2.626738 2.624350 0.000000 15 H 4.797830 4.476428 4.217312 3.180593 0.000000 16 H 4.737723 4.172558 4.593994 3.033882 1.735487 17 H 6.504845 4.979531 5.116053 2.610645 3.074702 18 H 6.646775 5.400375 4.973773 2.988980 2.513480 19 O 7.207878 6.687868 6.843695 4.959592 2.933959 20 H 9.444618 8.491154 8.496320 6.257905 4.943318 21 H 9.011810 7.950756 7.616651 5.544713 4.363369 22 H 8.971038 7.594087 7.578363 5.147619 4.768674 16 17 18 19 20 16 H 0.000000 17 H 2.574090 0.000000 18 H 3.073590 1.733594 0.000000 19 O 2.594947 3.040899 3.148211 0.000000 20 H 4.782857 3.759699 3.769124 2.528973 0.000000 21 H 4.732984 3.366828 2.656927 3.025542 1.778508 22 H 4.536151 2.621304 2.893912 3.161783 1.789143 21 22 21 H 0.000000 22 H 1.757923 0.000000 Stoichiometry C7H12O3 Framework group C1[X(C7H12O3)] Deg. of freedom 60 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 -4.182363 0.469234 0.265221 2 6 0 -2.910246 -0.301568 -0.018425 3 6 0 -1.611253 0.473124 0.119521 4 6 0 -0.367900 -0.397451 0.017206 5 6 0 0.904595 0.411778 -0.085498 6 8 0 1.988323 -0.369278 0.085934 7 6 0 3.276270 0.283682 -0.035035 8 6 0 4.344519 -0.765448 0.180875 9 1 0 5.331978 -0.306159 0.096241 10 1 0 4.259370 -1.213982 1.172237 11 1 0 4.270936 -1.559288 -0.564464 12 1 0 3.342349 0.739689 -1.024223 13 1 0 3.330242 1.083559 0.705219 14 8 0 0.964832 1.597201 -0.308793 15 1 0 -0.284772 -1.082662 0.862955 16 1 0 -0.428527 -1.039554 -0.866031 17 1 0 -1.598059 1.244109 -0.658625 18 1 0 -1.630474 1.030924 1.061506 19 8 0 -2.932873 -1.469475 -0.339564 20 1 0 -5.047962 -0.115993 -0.039246 21 1 0 -4.249210 0.677112 1.337733 22 1 0 -4.179847 1.434554 -0.247121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1449314 0.4622097 0.4250677 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 342 symmetry adapted basis functions of A symmetry. 342 basis functions, 516 primitive gaussians, 362 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.1178609775 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 342 RedAO= T EigKep= 5.78D-06 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. SCF Done: E(RB3LYP) = -499.827101850 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 342 NBasis= 342 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 342 NOA= 39 NOB= 39 NVA= 303 NVB= 303 **** Warning!!: The largest alpha MO coefficient is 0.10637411D+03 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= 22 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.94D-13 3.33D-08 XBig12= 4.18D+01 1.65D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.94D-13 3.33D-08 XBig12= 1.87D-01 3.03D-01. 3 vectors produced by pass 2 Test12= 3.94D-13 3.33D-08 XBig12= 1.85D-03 1.81D-02. 3 vectors produced by pass 3 Test12= 3.94D-13 3.33D-08 XBig12= 5.07D-06 7.78D-04. 3 vectors produced by pass 4 Test12= 3.94D-13 3.33D-08 XBig12= 2.01D-08 3.16D-05. 3 vectors produced by pass 5 Test12= 3.94D-13 3.33D-08 XBig12= 4.05D-11 9.69D-07. 2 vectors produced by pass 6 Test12= 3.94D-13 3.33D-08 XBig12= 6.89D-14 5.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 152.6360 Anisotropy = 57.5733 XX= 185.6974 YX= -9.5754 ZX= -1.2641 XY= -22.8796 YY= 138.1113 ZY= 0.0956 XZ= -6.1942 YZ= 4.3982 ZZ= 134.0993 Eigenvalues: 132.3460 134.5438 191.0182 2 C Isotropic = -30.3395 Anisotropy = 190.1433 XX= -111.7170 YX= 3.0124 ZX= 10.4797 XY= 0.7529 YY= -62.9705 ZY= -44.3250 XZ= 9.2239 YZ= -44.3590 ZZ= 83.6690 Eigenvalues: -112.6370 -74.8042 96.4227 3 C Isotropic = 141.8621 Anisotropy = 54.0909 XX= 175.9294 YX= 1.0675 ZX= 0.4910 XY= 19.7792 YY= 121.2247 ZY= -3.2644 XZ= 5.0571 YZ= -5.7389 ZZ= 128.4323 Eigenvalues: 117.1421 130.5216 177.9227 4 C Isotropic = 152.4414 Anisotropy = 39.5582 XX= 176.4532 YX= 1.5322 ZX= -3.4465 XY= 14.7959 YY= 145.3178 ZY= -2.4998 XZ= -3.4113 YZ= -2.1509 ZZ= 135.5530 Eigenvalues: 134.9583 143.5522 178.8135 5 C Isotropic = 2.7812 Anisotropy = 94.4503 XX= -89.7461 YX= 4.3818 ZX= -4.5066 XY= 35.8747 YY= 34.2619 ZY= 7.1491 XZ= -11.4305 YZ= 8.1301 ZZ= 63.8277 Eigenvalues: -93.4548 36.0503 65.7480 6 O Isotropic = 103.4214 Anisotropy = 186.2133 XX= 150.8422 YX= -59.1130 ZX= 11.0094 XY= -202.5360 YY= 4.1524 ZY= 27.3683 XZ= 26.0573 YZ= 26.3678 ZZ= 155.2696 Eigenvalues: -77.0457 159.7463 227.5636 7 C Isotropic = 117.8365 Anisotropy = 60.1367 XX= 147.5016 YX= 27.1885 ZX= -5.3727 XY= 16.1390 YY= 110.6086 ZY= -3.0803 XZ= -3.0636 YZ= -3.0714 ZZ= 95.3992 Eigenvalues: 94.8008 100.7810 157.9276 8 C Isotropic = 168.1948 Anisotropy = 22.8471 XX= 177.2672 YX= -4.3310 ZX= 0.9478 XY= -11.5224 YY= 172.0350 ZY= -3.6314 XZ= 2.4105 YZ= -3.5242 ZZ= 155.2823 Eigenvalues: 154.5500 166.6082 183.4262 9 H Isotropic = 30.8512 Anisotropy = 9.4570 XX= 36.9220 YX= 1.6423 ZX= -0.2625 XY= 1.1482 YY= 28.5775 ZY= -0.2849 XZ= -0.1758 YZ= -0.2764 ZZ= 27.0541 Eigenvalues: 27.0039 28.3938 37.1558 10 H Isotropic = 30.6259 Anisotropy = 7.6762 XX= 29.1395 YX= -1.7781 ZX= 1.1878 XY= -1.0516 YY= 29.6134 ZY= -3.7964 XZ= 0.9818 YZ= -3.2806 ZZ= 33.1247 Eigenvalues: 27.1741 28.9602 35.7433 11 H Isotropic = 30.6127 Anisotropy = 7.7806 XX= 29.1504 YX= -2.1563 ZX= -0.4489 XY= -1.3617 YY= 32.6270 ZY= 4.0652 XZ= -0.5065 YZ= 3.5421 ZZ= 30.0606 Eigenvalues: 27.0912 28.9472 35.7997 12 H Isotropic = 27.8951 Anisotropy = 5.4122 XX= 29.6483 YX= 0.8631 ZX= -2.0963 XY= -0.4456 YY= 26.6150 ZY= -3.3907 XZ= -1.2747 YZ= -3.2736 ZZ= 27.4222 Eigenvalues: 23.5042 28.6779 31.5033 13 H Isotropic = 27.8550 Anisotropy = 5.3851 XX= 29.6070 YX= 1.5160 ZX= 1.6550 XY= -0.0547 YY= 29.0739 ZY= 2.8243 XZ= 1.3217 YZ= 2.6688 ZZ= 24.8841 Eigenvalues: 23.3550 28.7650 31.4450 14 O Isotropic = -90.8425 Anisotropy = 604.5265 XX= -237.0228 YX= 63.9792 ZX= -23.0392 XY= 49.1258 YY= -327.0469 ZY= 123.7732 XZ= -26.5167 YZ= 103.6883 ZZ= 291.5422 Eigenvalues: -373.7086 -210.9941 312.1752 15 H Isotropic = 29.5934 Anisotropy = 5.5364 XX= 31.1524 YX= -1.0986 ZX= -0.0209 XY= -1.5686 YY= 28.9746 ZY= -3.1683 XZ= 1.2276 YZ= -3.9514 ZZ= 28.6531 Eigenvalues: 25.2089 30.2869 33.2843 16 H Isotropic = 29.0414 Anisotropy = 4.8034 XX= 30.2687 YX= -0.2594 ZX= 0.0357 XY= 0.5241 YY= 28.8486 ZY= 3.3821 XZ= -0.0916 YZ= 4.1967 ZZ= 28.0070 Eigenvalues: 24.6130 30.2676 32.2437 17 H Isotropic = 29.0051 Anisotropy = 4.3579 XX= 30.8754 YX= -1.0511 ZX= -0.0804 XY= -1.4810 YY= 28.7505 ZY= -1.7313 XZ= -0.1260 YZ= -3.9130 ZZ= 27.3894 Eigenvalues: 25.0357 30.0692 31.9104 18 H Isotropic = 29.2608 Anisotropy = 6.0693 XX= 31.4169 YX= -1.3908 ZX= -0.5459 XY= -2.6988 YY= 27.0378 ZY= 1.2929 XZ= -1.9337 YZ= 3.1925 ZZ= 29.3278 Eigenvalues: 25.4303 29.0452 33.3070 19 O Isotropic = -315.3173 Anisotropy = 985.9332 XX= -404.6693 YX= -7.8454 ZX= 32.7182 XY= -21.5116 YY= -796.9660 ZY= -315.4014 XZ= 32.2819 YZ= -305.0634 ZZ= 255.6835 Eigenvalues: -881.6590 -406.2644 341.9716 20 H Isotropic = 30.0409 Anisotropy = 6.6786 XX= 33.7609 YX= 3.7607 ZX= 1.8531 XY= -0.6891 YY= 28.9815 ZY= 0.6383 XZ= 0.6545 YZ= 0.8504 ZZ= 27.3804 Eigenvalues: 27.0169 28.6125 34.4933 21 H Isotropic = 29.8549 Anisotropy = 4.7397 XX= 30.1716 YX= -0.5822 ZX= -1.9833 XY= 0.7788 YY= 27.5428 ZY= 0.5284 XZ= -1.2892 YZ= 1.7918 ZZ= 31.8503 Eigenvalues: 27.1532 29.3968 33.0147 22 H Isotropic = 29.5923 Anisotropy = 3.8388 XX= 30.7196 YX= -1.9726 ZX= 0.6076 XY= 0.7030 YY= 30.6421 ZY= -1.6209 XZ= 0.7105 YZ= -2.4610 ZZ= 27.4153 Eigenvalues: 26.4030 30.2225 32.1515 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17205 -19.12050 -19.11606 -10.30492 -10.26918 Alpha occ. eigenvalues -- -10.23316 -10.18941 -10.18828 -10.18022 -10.17357 Alpha occ. eigenvalues -- -1.11269 -1.05518 -1.02660 -0.81450 -0.78422 Alpha occ. eigenvalues -- -0.75484 -0.69136 -0.63672 -0.57516 -0.53875 Alpha occ. eigenvalues -- -0.51296 -0.50868 -0.48611 -0.48092 -0.46338 Alpha occ. eigenvalues -- -0.44914 -0.44839 -0.41837 -0.41302 -0.40729 Alpha occ. eigenvalues -- -0.39156 -0.38064 -0.38016 -0.36377 -0.36102 Alpha occ. eigenvalues -- -0.35628 -0.31339 -0.28674 -0.26181 Alpha virt. eigenvalues -- -0.02881 -0.00423 -0.00026 0.00576 0.02266 Alpha virt. eigenvalues -- 0.02878 0.03101 0.03951 0.04402 0.04701 Alpha virt. eigenvalues -- 0.06189 0.06438 0.06925 0.07475 0.07487 Alpha virt. eigenvalues -- 0.08051 0.08904 0.09401 0.10228 0.11596 Alpha virt. eigenvalues -- 0.11656 0.11821 0.12681 0.14103 0.14641 Alpha virt. eigenvalues -- 0.15095 0.16124 0.16689 0.16913 0.18000 Alpha virt. eigenvalues -- 0.18550 0.18960 0.19236 0.19931 0.20313 Alpha virt. eigenvalues -- 0.20389 0.21754 0.22375 0.23118 0.23534 Alpha virt. eigenvalues -- 0.23852 0.24414 0.24959 0.25585 0.26731 Alpha virt. eigenvalues -- 0.27272 0.27540 0.28397 0.28934 0.29466 Alpha virt. eigenvalues -- 0.29877 0.30757 0.31425 0.32205 0.33573 Alpha virt. eigenvalues -- 0.34185 0.35853 0.37412 0.38397 0.39271 Alpha virt. eigenvalues -- 0.39595 0.40620 0.41147 0.42410 0.43540 Alpha virt. eigenvalues -- 0.44271 0.46517 0.47596 0.48352 0.48730 Alpha virt. eigenvalues -- 0.50687 0.51938 0.52275 0.53603 0.54815 Alpha virt. eigenvalues -- 0.55906 0.57511 0.58384 0.58992 0.59282 Alpha virt. eigenvalues -- 0.60176 0.60686 0.60974 0.62310 0.62945 Alpha virt. eigenvalues -- 0.63770 0.65013 0.65674 0.66199 0.67968 Alpha virt. eigenvalues -- 0.68836 0.69527 0.70412 0.72113 0.72339 Alpha virt. eigenvalues -- 0.73433 0.75260 0.76728 0.77514 0.78961 Alpha virt. eigenvalues -- 0.80641 0.83667 0.83849 0.86221 0.89513 Alpha virt. eigenvalues -- 0.90554 0.91053 0.91864 0.92485 0.94824 Alpha virt. eigenvalues -- 0.96060 0.98085 0.99288 1.01912 1.03952 Alpha virt. eigenvalues -- 1.05729 1.07542 1.08164 1.09677 1.10469 Alpha virt. eigenvalues -- 1.11182 1.11724 1.13225 1.13828 1.16781 Alpha virt. eigenvalues -- 1.17695 1.19176 1.19324 1.21227 1.22242 Alpha virt. eigenvalues -- 1.24149 1.24816 1.25512 1.27015 1.28248 Alpha virt. eigenvalues -- 1.29606 1.29854 1.31764 1.33771 1.37248 Alpha virt. eigenvalues -- 1.38774 1.42372 1.44449 1.44862 1.45028 Alpha virt. eigenvalues -- 1.49838 1.53558 1.55493 1.57423 1.58032 Alpha virt. eigenvalues -- 1.60251 1.63267 1.66977 1.68756 1.70163 Alpha virt. eigenvalues -- 1.70920 1.71646 1.74821 1.76500 1.76733 Alpha virt. eigenvalues -- 1.78634 1.81455 1.82031 1.87839 1.89724 Alpha virt. eigenvalues -- 1.92727 1.93883 1.95298 2.00054 2.03202 Alpha virt. eigenvalues -- 2.05318 2.08745 2.10171 2.12648 2.13309 Alpha virt. eigenvalues -- 2.18609 2.18849 2.20999 2.21021 2.23160 Alpha virt. eigenvalues -- 2.25862 2.26696 2.29029 2.29447 2.30805 Alpha virt. eigenvalues -- 2.32109 2.34764 2.35450 2.37497 2.38785 Alpha virt. eigenvalues -- 2.40675 2.43699 2.44603 2.46413 2.48304 Alpha virt. eigenvalues -- 2.49979 2.52856 2.53635 2.58066 2.59041 Alpha virt. eigenvalues -- 2.64148 2.65684 2.66808 2.67441 2.68331 Alpha virt. eigenvalues -- 2.70741 2.74959 2.79344 2.80332 2.81955 Alpha virt. eigenvalues -- 2.86838 2.88443 2.89095 2.91151 2.93597 Alpha virt. eigenvalues -- 2.97593 3.06816 3.15214 3.17967 3.18745 Alpha virt. eigenvalues -- 3.19346 3.23443 3.24864 3.26367 3.27843 Alpha virt. eigenvalues -- 3.30282 3.31423 3.34234 3.35048 3.36035 Alpha virt. eigenvalues -- 3.36807 3.38319 3.41705 3.42615 3.44884 Alpha virt. eigenvalues -- 3.46098 3.46572 3.48411 3.51893 3.53792 Alpha virt. eigenvalues -- 3.54455 3.55542 3.56268 3.57721 3.59612 Alpha virt. eigenvalues -- 3.61307 3.63440 3.65688 3.67300 3.71140 Alpha virt. eigenvalues -- 3.74410 3.77729 3.80377 3.87411 3.95256 Alpha virt. eigenvalues -- 3.97384 4.08308 4.18357 4.19944 4.21546 Alpha virt. eigenvalues -- 4.22476 4.22687 4.23296 4.24565 4.26757 Alpha virt. eigenvalues -- 4.36235 4.49050 4.49985 4.60944 5.01287 Alpha virt. eigenvalues -- 5.07270 5.08555 5.28890 5.33377 5.41473 Alpha virt. eigenvalues -- 5.78220 5.98957 6.09592 6.78200 6.82101 Alpha virt. eigenvalues -- 6.86411 6.89611 6.94403 7.01077 7.03256 Alpha virt. eigenvalues -- 7.06216 7.13172 7.22013 7.22198 7.24771 Alpha virt. eigenvalues -- 7.26036 7.44673 7.50462 23.89799 23.91870 Alpha virt. eigenvalues -- 23.96554 23.98050 24.01667 24.11010 24.17136 Alpha virt. eigenvalues -- 49.99515 50.00301 50.01650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.755258 -0.168070 0.044554 -0.218409 -0.015944 0.000289 2 C -0.168070 5.439985 -0.168715 0.365402 -0.109313 0.003442 3 C 0.044554 -0.168715 6.095172 -0.810020 0.359420 0.005236 4 C -0.218409 0.365402 -0.810020 7.633129 -1.339696 -0.077970 5 C -0.015944 -0.109313 0.359420 -1.339696 6.238456 0.171891 6 O 0.000289 0.003442 0.005236 -0.077970 0.171891 8.369313 7 C -0.001010 -0.003783 -0.040762 -0.063388 -0.147296 0.118770 8 C 0.000253 0.001896 0.006140 -0.059480 0.103408 -0.046451 9 H 0.000000 0.000001 0.000082 0.001084 0.005680 0.011270 10 H -0.000004 -0.000033 -0.000772 0.000179 -0.007075 -0.001563 11 H 0.000000 0.000042 -0.000332 0.000694 -0.004173 -0.001406 12 H -0.000012 -0.000192 -0.004698 0.008774 -0.022321 -0.037507 13 H -0.000006 0.000393 -0.000796 -0.000624 -0.005955 -0.037786 14 O 0.001961 0.013806 -0.046305 0.142501 0.274866 -0.066305 15 H -0.002436 0.012821 -0.091727 0.491737 -0.063450 0.002212 16 H 0.004759 -0.001341 -0.073531 0.445139 -0.032646 0.004355 17 H -0.029573 -0.011936 0.397844 -0.076112 0.056932 -0.000158 18 H 0.033960 -0.095664 0.471084 -0.081303 0.006661 0.000692 19 O -0.049939 0.354416 0.030781 -0.141701 0.047316 -0.000763 20 H 0.446528 -0.075607 0.009498 -0.001761 0.000742 -0.000000 21 H 0.375908 -0.022939 0.008151 -0.001999 0.002361 0.000005 22 H 0.371143 -0.008099 -0.010973 0.011270 -0.002105 0.000001 7 8 9 10 11 12 1 C -0.001010 0.000253 0.000000 -0.000004 0.000000 -0.000012 2 C -0.003783 0.001896 0.000001 -0.000033 0.000042 -0.000192 3 C -0.040762 0.006140 0.000082 -0.000772 -0.000332 -0.004698 4 C -0.063388 -0.059480 0.001084 0.000179 0.000694 0.008774 5 C -0.147296 0.103408 0.005680 -0.007075 -0.004173 -0.022321 6 O 0.118770 -0.046451 0.011270 -0.001563 -0.001406 -0.037507 7 C 5.219390 0.043053 -0.054901 -0.028802 -0.031080 0.446503 8 C 0.043053 5.256535 0.414372 0.415969 0.414088 -0.038013 9 H -0.054901 0.414372 0.554835 -0.027179 -0.027019 -0.003203 10 H -0.028802 0.415969 -0.027179 0.556884 -0.031436 0.006835 11 H -0.031080 0.414088 -0.027019 -0.031436 0.556164 -0.007353 12 H 0.446503 -0.038013 -0.003203 0.006835 -0.007353 0.565277 13 H 0.431994 -0.035793 -0.003262 -0.007371 0.006935 -0.042953 14 O -0.064046 0.011271 0.000437 -0.000173 -0.000176 0.000287 15 H 0.003598 -0.001869 0.000001 -0.000038 0.000010 -0.000064 16 H -0.000672 0.000586 0.000000 0.000009 -0.000027 0.000139 17 H 0.001787 -0.000109 -0.000000 0.000000 0.000000 -0.000003 18 H 0.000686 -0.000085 0.000000 0.000001 0.000000 0.000014 19 O -0.000043 -0.000023 -0.000000 0.000000 0.000000 0.000002 20 H 0.000005 0.000000 0.000000 -0.000000 -0.000000 0.000000 21 H 0.000034 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 22 H -0.000027 0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000006 0.001961 -0.002436 0.004759 -0.029573 0.033960 2 C 0.000393 0.013806 0.012821 -0.001341 -0.011936 -0.095664 3 C -0.000796 -0.046305 -0.091727 -0.073531 0.397844 0.471084 4 C -0.000624 0.142501 0.491737 0.445139 -0.076112 -0.081303 5 C -0.005955 0.274866 -0.063450 -0.032646 0.056932 0.006661 6 O -0.037786 -0.066305 0.002212 0.004355 -0.000158 0.000692 7 C 0.431994 -0.064046 0.003598 -0.000672 0.001787 0.000686 8 C -0.035793 0.011271 -0.001869 0.000586 -0.000109 -0.000085 9 H -0.003262 0.000437 0.000001 0.000000 -0.000000 0.000000 10 H -0.007371 -0.000173 -0.000038 0.000009 0.000000 0.000001 11 H 0.006935 -0.000176 0.000010 -0.000027 0.000000 0.000000 12 H -0.042953 0.000287 -0.000064 0.000139 -0.000003 0.000014 13 H 0.567051 -0.000026 0.000133 -0.000028 0.000017 -0.000008 14 O -0.000026 8.195361 0.000064 -0.003675 0.000352 -0.000706 15 H 0.000133 0.000064 0.539171 -0.030814 0.007214 -0.006993 16 H -0.000028 -0.003675 -0.030814 0.522034 -0.004107 0.007335 17 H 0.000017 0.000352 0.007214 -0.004107 0.540229 -0.035141 18 H -0.000008 -0.000706 -0.006993 0.007335 -0.035141 0.571707 19 O -0.000001 0.000364 0.001347 0.004587 -0.002859 0.001206 20 H -0.000000 -0.000005 -0.000000 0.000002 -0.000191 0.000139 21 H -0.000000 0.000030 0.000064 -0.000014 0.000390 0.000210 22 H 0.000000 -0.000052 -0.000012 -0.000018 0.001738 -0.000465 19 20 21 22 1 C -0.049939 0.446528 0.375908 0.371143 2 C 0.354416 -0.075607 -0.022939 -0.008099 3 C 0.030781 0.009498 0.008151 -0.010973 4 C -0.141701 -0.001761 -0.001999 0.011270 5 C 0.047316 0.000742 0.002361 -0.002105 6 O -0.000763 -0.000000 0.000005 0.000001 7 C -0.000043 0.000005 0.000034 -0.000027 8 C -0.000023 0.000000 -0.000000 0.000000 9 H -0.000000 0.000000 0.000000 -0.000000 10 H 0.000000 -0.000000 -0.000000 0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000002 0.000000 -0.000000 -0.000000 13 H -0.000001 -0.000000 -0.000000 0.000000 14 O 0.000364 -0.000005 0.000030 -0.000052 15 H 0.001347 -0.000000 0.000064 -0.000012 16 H 0.004587 0.000002 -0.000014 -0.000018 17 H -0.002859 -0.000191 0.000390 0.001738 18 H 0.001206 0.000139 0.000210 -0.000465 19 O 8.184981 0.005738 0.000428 0.002659 20 H 0.005738 0.515217 -0.022095 -0.024341 21 H 0.000428 -0.022095 0.547608 -0.029973 22 H 0.002659 -0.024341 -0.029973 0.556630 Mulliken charges: 1 1 C -0.549211 2 C 0.473490 3 C -0.179332 4 C -0.227447 5 C 0.482241 6 O -0.417567 7 C 0.169989 8 C -0.485748 9 H 0.127803 10 H 0.124571 11 H 0.125068 12 H 0.128486 13 H 0.128085 14 O -0.459829 15 H 0.139032 16 H 0.157928 17 H 0.153684 18 H 0.126670 19 O -0.438497 20 H 0.146131 21 H 0.141831 22 H 0.132624 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.128625 2 C 0.473490 3 C 0.101022 4 C 0.069512 5 C 0.482241 6 O -0.417567 7 C 0.426560 8 C -0.108306 14 O -0.459829 19 O -0.438497 Electronic spatial extent (au): = 2590.3040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8539 Y= 1.0177 Z= 1.0692 Tot= 1.7053 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7143 YY= -70.3576 ZZ= -58.8943 XY= -9.2960 XZ= -2.3600 YZ= 0.0720 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2744 YY= -10.3689 ZZ= 1.0944 XY= -9.2960 XZ= -2.3600 YZ= 0.0720 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.0099 YYY= -2.2649 ZZZ= -0.4337 XYY= 8.1797 XXY= 28.5003 XXZ= 6.5431 XZZ= 0.1020 YZZ= 0.1223 YYZ= 2.6941 XYZ= 4.8965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2768.1313 YYYY= -364.6457 ZZZZ= -103.6529 XXXY= -45.8209 XXXZ= -21.6502 YYYX= -19.8760 YYYZ= -0.0485 ZZZX= -2.1125 ZZZY= 0.3773 XXYY= -600.3220 XXZZ= -509.3266 YYZZ= -71.5178 XXYZ= -8.4753 YYXZ= -0.9775 ZZXY= 1.2628 N-N= 5.211178609775D+02 E-N=-2.210762947617D+03 KE= 4.978445532870D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C7H12O3\ESSELMAN\30-May-2 026\0\\#N B3LYP/6-311+G(2d,p) NMR\\C7H12O3 ethyl levulinate C1\\0,1\C\ C,1,1.514223378\C,2,1.518736188,1,116.2243132\C,3,1.521280997,2,113.64 30142,1,171.7755072,0\C,4,1.511503626,3,112.7219702,2,169.9808343,0\O, 5,1.346812453,4,110.9953164,3,168.0768761,0\C,6,1.449067885,5,116.3111 401,4,177.9906837,0\C,7,1.51276132,6,107.6511907,5,-179.5945432,0\H,8, 1.092329884,7,109.6152084,6,179.9942776,0\H,8,1.091435622,7,111.072887 ,6,-60.38790195,0\H,8,1.091387479,7,111.0610357,6,60.37090197,0\H,7,1. 091238616,8,112.1124579,9,60.70221239,0\H,7,1.091188424,8,112.1245367, 9,-60.71805396,0\O,5,1.207773506,4,125.452157,3,-12.86521658,0\H,4,1.0 91657341,3,111.6742798,2,-66.98825435,0\H,4,1.093654193,3,110.1814603, 2,49.48264504,0\H,3,1.095492195,4,110.1898252,5,48.95216785,0\H,3,1.09 4918274,4,111.330451,5,-66.68866475,0\O,2,1.211465641,1,121.6482493,3, -179.8565874,0\H,1,1.088325514,2,110.0018494,3,169.4926457,0\H,1,1.094 515315,2,109.3626035,3,-70.66942844,0\H,1,1.092860173,2,111.0929887,3, 47.17134763,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-499.8271019\RMSD =2.989e-09\Dipole=0.5907648,0.3180107,-0.0003797\Quadrupole=-9.5982873 ,0.2269442,9.3713431,1.802662,3.3313704,-0.5638494\PG=C01 [X(C7H12O3)] \\@ The archive entry for this job was punched. MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 14 minutes 47.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 59.5 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 16:27:14 2026.