Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385380/Gau-570123.inp" -scrdir="/scratch/webmo-1704971/385380/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 570124. 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 2-Jun-2026 ****************************************** -------------------------- #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; ---------------- C8H6O3 piperonal ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 C 7 B9 6 A8 5 D7 0 O 10 B10 7 A9 6 D8 0 H 10 B11 7 A10 6 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 3 D11 0 O 4 B14 3 A13 8 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.42996 B2 1.37226 B3 1.39489 B4 1.37686 B5 1.3988 B6 1.39493 B7 1.36754 B8 1.0817 B9 1.47227 B10 1.21178 B11 1.10995 B12 1.08407 B13 1.08159 B14 1.36317 B15 1.09406 B16 1.08986 A1 106.20059 A2 109.39187 A3 122.2304 A4 116.40316 A5 121.62603 A6 122.08574 A7 123.034 A8 119.06417 A9 125.04519 A10 114.50567 A11 119.35411 A12 121.45316 A13 109.82599 A14 109.69728 A15 109.58827 D1 6.16599 D2 178.76855 D3 0.16322 D4 -0.09529 D5 -0.06108 D6 179.74976 D7 179.97139 D8 -179.89108 D9 0.12795 D10 179.7981 D11 -179.80432 D12 -179.1159 D13 108.95308 D14 -128.13182 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.429957 3 6 0 1.317766 0.000000 1.812818 4 6 0 2.127488 0.141324 0.685837 5 6 0 3.500516 0.199081 0.770709 6 6 0 4.048920 0.104699 2.054064 7 6 0 3.244387 -0.038107 3.184619 8 6 0 1.837991 -0.091381 3.074242 9 1 0 1.224535 -0.197294 3.958846 10 6 0 3.881510 -0.132808 4.508511 11 8 0 3.289490 -0.260172 5.558127 12 1 0 4.989967 -0.077993 4.490976 13 1 0 5.125492 0.141435 2.175948 14 1 0 4.116235 0.311997 -0.111315 15 8 0 1.352597 0.227529 -0.432348 16 1 0 -0.334550 -0.974195 -0.368752 17 1 0 -0.634014 0.807664 -0.365386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429957 0.000000 3 C 2.241164 1.372257 0.000000 4 C 2.239766 2.258294 1.394886 0.000000 5 C 3.589880 3.567611 2.426937 1.376860 0.000000 6 C 4.541353 4.098076 2.743787 2.359086 1.398804 7 C 4.546350 3.688677 2.365409 2.742912 2.439021 8 C 3.582949 2.467840 1.367544 2.417114 2.855630 9 H 4.148598 2.816681 2.157093 3.412121 3.937183 10 C 5.950666 4.955931 3.722524 4.214805 3.771800 11 O 6.463838 5.284905 4.240604 5.025002 4.814022 12 H 6.713771 5.854545 4.545732 4.766651 4.016917 13 H 5.570047 5.181426 3.827617 3.347904 2.149086 14 H 4.129543 4.406388 3.410434 2.149348 1.081586 15 O 1.438128 2.312892 2.256934 1.363168 2.462054 16 H 1.094055 2.072760 2.904901 2.901409 4.169254 17 H 1.089863 2.068224 3.034195 3.029022 4.330753 6 7 8 9 10 6 C 0.000000 7 C 1.394928 0.000000 8 C 2.442830 1.411726 0.000000 9 H 3.420021 2.169001 1.081697 0.000000 10 C 2.471589 1.472272 2.496961 2.714002 0.000000 11 O 3.603931 2.384300 2.881843 2.612602 1.211776 12 H 2.618681 2.180644 3.455759 3.804717 1.109950 13 H 1.084073 2.142011 3.415963 4.302433 2.657735 14 H 2.176320 3.427226 3.937117 5.018716 4.647122 15 O 3.669808 4.090463 3.554362 4.413554 5.562134 16 H 5.123364 5.129473 4.165754 4.665021 6.501599 17 H 5.317684 5.325398 4.330143 4.812809 6.710389 11 12 13 14 15 11 O 0.000000 12 H 2.015843 0.000000 13 H 3.869280 2.329349 0.000000 14 H 5.757904 4.700700 2.505846 0.000000 15 O 6.314681 6.128860 4.587523 2.783504 0.000000 16 H 6.983651 7.264339 6.126352 4.640049 2.072353 17 H 7.184856 7.483168 6.330415 4.782793 2.070668 16 17 16 H 0.000000 17 H 1.806851 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] 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 2.914564 -0.685921 0.075326 2 8 0 1.732359 -1.479939 -0.053914 3 6 0 0.676802 -0.603859 -0.016876 4 6 0 1.160701 0.704392 -0.011534 5 6 0 0.323081 1.797116 -0.001994 6 6 0 -1.049676 1.528541 0.005686 7 6 0 -1.539507 0.222450 0.001776 8 6 0 -0.661888 -0.883250 -0.011730 9 1 0 -1.053899 -1.891383 -0.019710 10 6 0 -2.995548 0.004630 0.010933 11 8 0 -3.536957 -1.079472 0.010536 12 1 0 -3.600258 0.935362 0.018271 13 1 0 -1.752573 2.353786 0.016667 14 1 0 0.712002 2.806357 -0.001088 15 8 0 2.523561 0.693359 -0.038323 16 1 0 3.363717 -0.850717 1.059227 17 1 0 3.608137 -0.929583 -0.729278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8832126 0.7501377 0.5978200 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.7676159920 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= 333 RedAO= T EigKep= 1.96D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.43D-07 NBFU= 332 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) = -534.268014459 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 332 NBasis= 333 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 332 NOA= 39 NOB= 39 NVA= 293 NVB= 293 **** Warning!!: The largest alpha MO coefficient is 0.16706612D+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= 17 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= 3.81D-13 3.33D-08 XBig12= 1.75D+02 5.30D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.81D-13 3.33D-08 XBig12= 3.51D-01 2.30D-01. 3 vectors produced by pass 2 Test12= 3.81D-13 3.33D-08 XBig12= 1.43D-03 2.19D-02. 3 vectors produced by pass 3 Test12= 3.81D-13 3.33D-08 XBig12= 5.49D-06 1.06D-03. 3 vectors produced by pass 4 Test12= 3.81D-13 3.33D-08 XBig12= 1.78D-08 3.77D-05. 3 vectors produced by pass 5 Test12= 3.81D-13 3.33D-08 XBig12= 5.48D-11 1.90D-06. 3 vectors produced by pass 6 Test12= 3.81D-13 3.33D-08 XBig12= 1.96D-13 1.07D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 74.4662 Anisotropy = 51.9927 XX= 76.5757 YX= 11.4512 ZX= 1.2551 XY= 10.8033 YY= 105.3243 ZY= -0.3712 XZ= 10.8397 YZ= -3.7324 ZZ= 41.4985 Eigenvalues: 40.2447 74.0258 109.1279 2 O Isotropic = 196.2160 Anisotropy = 138.9774 XX= 175.8601 YX= -79.4602 ZX= 0.0070 XY= -50.6123 YY= 250.4509 ZY= -6.6424 XZ= -0.1367 YZ= 28.9300 ZZ= 162.3369 Eigenvalues: 136.9498 162.8305 288.8676 3 C Isotropic = 27.3334 Anisotropy = 96.9337 XX= 5.2237 YX= 24.5735 ZX= 1.3330 XY= 39.7698 YY= -15.1085 ZY= -1.7908 XZ= 3.4819 YZ= -1.2154 ZZ= 91.8852 Eigenvalues: -38.7353 28.7797 91.9559 4 C Isotropic = 23.0615 Anisotropy = 108.5347 XX= -45.6038 YX= -3.9843 ZX= 1.2575 XY= -19.2969 YY= 19.4465 ZY= -0.0632 XZ= 3.4021 YZ= -2.9118 ZZ= 95.3418 Eigenvalues: -47.6532 21.4198 95.4180 5 C Isotropic = 72.1792 Anisotropy = 146.9587 XX= 41.0677 YX= -27.7408 ZX= 0.6366 XY= -14.6547 YY= 5.3254 ZY= -0.3847 XZ= 0.7744 YZ= -0.8271 ZZ= 170.1446 Eigenvalues: -4.5297 50.9157 170.1517 6 C Isotropic = 47.3349 Anisotropy = 182.2933 XX= -9.3637 YX= 41.0453 ZX= 1.8074 XY= 31.4057 YY= -17.4867 ZY= -1.3113 XZ= 0.5046 YZ= 1.7334 ZZ= 168.8552 Eigenvalues: -49.8794 23.0204 168.8638 7 C Isotropic = 44.3802 Anisotropy = 170.2559 XX= -29.6512 YX= -7.3990 ZX= 1.5925 XY= -10.3785 YY= 4.9387 ZY= -0.8663 XZ= -1.0344 YZ= -3.4204 ZZ= 157.8533 Eigenvalues: -31.8020 7.0586 157.8842 8 C Isotropic = 73.0014 Anisotropy = 159.4650 XX= 43.4479 YX= 3.5366 ZX= 0.6223 XY= -6.0523 YY= -3.7337 ZY= -1.6944 XZ= 0.8218 YZ= -1.8788 ZZ= 179.2900 Eigenvalues: -3.7842 43.4770 179.3114 9 H Isotropic = 24.2308 Anisotropy = 5.7716 XX= 28.0745 YX= 0.4766 ZX= -0.0768 XY= -0.2254 YY= 24.1143 ZY= 0.0200 XZ= 0.0121 YZ= 0.0331 ZZ= 20.5037 Eigenvalues: 20.5034 24.1105 28.0786 10 C Isotropic = -10.0208 Anisotropy = 132.8738 XX= -68.9597 YX= 36.1394 ZX= 1.1055 XY= 41.3252 YY= -39.6551 ZY= -0.6655 XZ= 1.2349 YZ= -0.0668 ZZ= 78.5525 Eigenvalues: -95.7264 -12.8977 78.5618 11 O Isotropic = -287.6956 Anisotropy = 987.8370 XX= -510.1655 YX= -257.6041 ZX= 4.7305 XY= -179.8068 YY= -723.7346 ZY= -2.6003 XZ= 8.0529 YZ= 2.3804 ZZ= 370.8133 Eigenvalues: -860.3413 -373.6079 370.8624 12 H Isotropic = 21.7025 Anisotropy = 3.1676 XX= 23.7413 YX= 2.2102 ZX= -0.0280 XY= -1.5138 YY= 22.1511 ZY= 0.0253 XZ= -0.0247 YZ= 0.0388 ZZ= 19.2152 Eigenvalues: 19.2147 22.0787 23.8143 13 H Isotropic = 24.5611 Anisotropy = 4.2154 XX= 26.4075 YX= 1.7745 ZX= -0.0178 XY= 1.2833 YY= 24.9460 ZY= 0.0017 XZ= -0.0742 YZ= 0.1530 ZZ= 22.3297 Eigenvalues: 22.3248 23.9871 27.3713 14 H Isotropic = 24.9611 Anisotropy = 4.5466 XX= 27.1659 YX= -1.4563 ZX= -0.0654 XY= -1.0392 YY= 26.1074 ZY= 0.0458 XZ= -0.0113 YZ= -0.0604 ZZ= 21.6100 Eigenvalues: 21.6096 25.2815 27.9921 15 O Isotropic = 182.9811 Anisotropy = 130.2018 XX= 250.7830 YX= 63.9100 ZX= 5.1874 XY= 34.0166 YY= 136.9603 ZY= 5.8087 XZ= -20.1859 YZ= -20.1131 ZZ= 161.2000 Eigenvalues: 118.3985 160.7625 269.7823 16 H Isotropic = 25.6550 Anisotropy = 6.8445 XX= 26.6265 YX= -0.1250 ZX= 3.3905 XY= -0.1746 YY= 26.2563 ZY= -1.1760 XZ= 5.3990 YZ= -1.9205 ZZ= 24.0821 Eigenvalues: 20.5437 26.2033 30.2179 17 H Isotropic = 25.5320 Anisotropy = 5.8410 XX= 28.1951 YX= -0.7139 ZX= -2.3830 XY= -0.7609 YY= 26.2018 ZY= 0.8591 XZ= -2.6295 YZ= 0.9990 ZZ= 22.1990 Eigenvalues: 21.2099 25.9601 29.4260 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19480 -19.18914 -19.11898 -10.31120 -10.26213 Alpha occ. eigenvalues -- -10.25956 -10.25565 -10.20194 -10.20054 -10.19743 Alpha occ. eigenvalues -- -10.19623 -1.15391 -1.06290 -1.04866 -0.88903 Alpha occ. eigenvalues -- -0.79573 -0.78137 -0.71385 -0.66205 -0.64976 Alpha occ. eigenvalues -- -0.60078 -0.55162 -0.54656 -0.54175 -0.51146 Alpha occ. eigenvalues -- -0.46856 -0.46459 -0.45780 -0.42804 -0.42752 Alpha occ. eigenvalues -- -0.41519 -0.40949 -0.40004 -0.39387 -0.37615 Alpha occ. eigenvalues -- -0.33624 -0.27320 -0.26452 -0.23738 Alpha virt. eigenvalues -- -0.07146 -0.02840 -0.00223 0.00631 0.01803 Alpha virt. eigenvalues -- 0.02019 0.02373 0.03266 0.03332 0.04485 Alpha virt. eigenvalues -- 0.05807 0.06113 0.06331 0.07951 0.08225 Alpha virt. eigenvalues -- 0.09920 0.10127 0.10892 0.11237 0.11787 Alpha virt. eigenvalues -- 0.12157 0.13585 0.13675 0.13947 0.14845 Alpha virt. eigenvalues -- 0.15101 0.15652 0.15787 0.17039 0.17943 Alpha virt. eigenvalues -- 0.18011 0.18573 0.19462 0.19690 0.20043 Alpha virt. eigenvalues -- 0.20795 0.21177 0.22002 0.22891 0.23400 Alpha virt. eigenvalues -- 0.24005 0.24334 0.26042 0.26407 0.27239 Alpha virt. eigenvalues -- 0.27492 0.27847 0.28056 0.28798 0.29775 Alpha virt. eigenvalues -- 0.30648 0.31150 0.31230 0.32454 0.33689 Alpha virt. eigenvalues -- 0.34394 0.34861 0.35753 0.38320 0.39961 Alpha virt. eigenvalues -- 0.40938 0.42944 0.43300 0.45413 0.45693 Alpha virt. eigenvalues -- 0.47870 0.48101 0.49000 0.49846 0.51229 Alpha virt. eigenvalues -- 0.52600 0.53849 0.53941 0.56930 0.57527 Alpha virt. eigenvalues -- 0.58477 0.58913 0.60151 0.61305 0.61962 Alpha virt. eigenvalues -- 0.62330 0.62896 0.65077 0.66004 0.67085 Alpha virt. eigenvalues -- 0.67639 0.68479 0.69129 0.69753 0.71342 Alpha virt. eigenvalues -- 0.73207 0.74811 0.75557 0.76712 0.77287 Alpha virt. eigenvalues -- 0.78382 0.79166 0.79759 0.81493 0.82446 Alpha virt. eigenvalues -- 0.83784 0.86501 0.87199 0.87566 0.90020 Alpha virt. eigenvalues -- 0.91047 0.92508 0.93875 0.95340 0.96774 Alpha virt. eigenvalues -- 0.98400 1.00303 1.03865 1.04707 1.05287 Alpha virt. eigenvalues -- 1.07739 1.09455 1.09683 1.11700 1.13987 Alpha virt. eigenvalues -- 1.14385 1.14996 1.16744 1.18285 1.18643 Alpha virt. eigenvalues -- 1.19515 1.20283 1.22057 1.22226 1.24896 Alpha virt. eigenvalues -- 1.25992 1.29608 1.31074 1.31907 1.33387 Alpha virt. eigenvalues -- 1.34262 1.35840 1.39259 1.42277 1.44980 Alpha virt. eigenvalues -- 1.46390 1.47628 1.48653 1.53601 1.55779 Alpha virt. eigenvalues -- 1.56260 1.57213 1.60678 1.61305 1.63482 Alpha virt. eigenvalues -- 1.69871 1.70435 1.72420 1.73466 1.74876 Alpha virt. eigenvalues -- 1.75610 1.79583 1.79959 1.82926 1.85457 Alpha virt. eigenvalues -- 1.87817 1.93571 1.95922 1.96188 2.00192 Alpha virt. eigenvalues -- 2.01908 2.07442 2.08538 2.14349 2.16768 Alpha virt. eigenvalues -- 2.18201 2.19399 2.22247 2.22762 2.33929 Alpha virt. eigenvalues -- 2.35616 2.40412 2.40978 2.46106 2.51164 Alpha virt. eigenvalues -- 2.51896 2.55188 2.57784 2.59490 2.61600 Alpha virt. eigenvalues -- 2.62668 2.65909 2.67953 2.70989 2.72209 Alpha virt. eigenvalues -- 2.73113 2.74153 2.84447 2.84800 2.87334 Alpha virt. eigenvalues -- 2.88730 2.90594 2.91350 2.94134 3.04413 Alpha virt. eigenvalues -- 3.06620 3.09368 3.10001 3.13181 3.14463 Alpha virt. eigenvalues -- 3.17387 3.21845 3.23201 3.24285 3.27236 Alpha virt. eigenvalues -- 3.29154 3.30486 3.32712 3.33320 3.34287 Alpha virt. eigenvalues -- 3.35619 3.35880 3.38817 3.39509 3.40528 Alpha virt. eigenvalues -- 3.43137 3.46396 3.47088 3.48523 3.54656 Alpha virt. eigenvalues -- 3.56177 3.56637 3.57447 3.58187 3.58850 Alpha virt. eigenvalues -- 3.61547 3.64426 3.65288 3.67111 3.67578 Alpha virt. eigenvalues -- 3.70790 3.76393 3.77321 3.78568 3.83975 Alpha virt. eigenvalues -- 3.86196 3.91664 3.92619 3.96911 4.00353 Alpha virt. eigenvalues -- 4.02273 4.04182 4.06944 4.10930 4.15124 Alpha virt. eigenvalues -- 4.16686 4.18314 4.41450 4.48615 4.65343 Alpha virt. eigenvalues -- 4.75961 4.86224 5.00063 5.03594 5.04595 Alpha virt. eigenvalues -- 5.23858 5.27162 5.39814 5.55293 5.69253 Alpha virt. eigenvalues -- 5.93696 6.04797 6.79496 6.86742 6.92456 Alpha virt. eigenvalues -- 6.95325 6.98169 7.01548 7.06909 7.08252 Alpha virt. eigenvalues -- 7.10518 7.22018 7.25010 7.28435 7.33999 Alpha virt. eigenvalues -- 7.42455 7.51609 23.69115 23.93884 23.98055 Alpha virt. eigenvalues -- 24.05673 24.08498 24.13377 24.16676 24.22469 Alpha virt. eigenvalues -- 49.99621 50.00640 50.04105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.752763 0.222126 0.015888 -0.086647 -0.260736 0.120021 2 O 0.222126 8.419721 0.157898 0.085813 -0.006774 0.002157 3 C 0.015888 0.157898 7.414155 0.056532 -2.280697 0.529566 4 C -0.086647 0.085813 0.056532 8.596558 -2.045515 1.140798 5 C -0.260736 -0.006774 -2.280697 -2.045515 10.637426 -1.727473 6 C 0.120021 0.002157 0.529566 1.140798 -1.727473 8.695040 7 C -0.048894 -0.044676 -0.664879 -1.688564 1.385567 -1.276195 8 C -0.035124 -0.249621 0.320117 -0.924603 0.707849 -1.171269 9 H 0.004157 -0.003003 -0.028638 -0.015645 -0.022008 0.047514 10 C -0.008257 0.002946 -0.055890 -0.118053 0.278046 -0.474074 11 O 0.000053 0.000389 -0.008405 0.007174 -0.002674 0.043852 12 H 0.000185 0.000028 -0.001027 0.021603 0.033288 0.191417 13 H 0.000360 0.000221 -0.001143 0.028066 -0.030033 0.425390 14 H 0.000312 0.000041 -0.016911 -0.032380 0.426714 -0.043648 15 O 0.277447 -0.016122 0.296488 0.372514 -0.781010 0.054723 16 H 0.404919 -0.058354 -0.014370 0.010966 0.035275 -0.006037 17 H 0.444977 -0.049314 0.023298 -0.011310 -0.025781 0.005041 7 8 9 10 11 12 1 C -0.048894 -0.035124 0.004157 -0.008257 0.000053 0.000185 2 O -0.044676 -0.249621 -0.003003 0.002946 0.000389 0.000028 3 C -0.664879 0.320117 -0.028638 -0.055890 -0.008405 -0.001027 4 C -1.688564 -0.924603 -0.015645 -0.118053 0.007174 0.021603 5 C 1.385567 0.707849 -0.022008 0.278046 -0.002674 0.033288 6 C -1.276195 -1.171269 0.047514 -0.474074 0.043852 0.191417 7 C 7.280425 1.142558 0.011180 -0.207653 -0.078875 -0.248708 8 C 1.142558 6.069533 0.380749 0.152157 -0.075435 -0.068565 9 H 0.011180 0.380749 0.515826 -0.028234 0.004308 0.000273 10 C -0.207653 0.152157 -0.028234 5.476151 0.434052 0.398017 11 O -0.078875 -0.075435 0.004308 0.434052 8.157236 -0.068013 12 H -0.248708 -0.068565 0.000273 0.398017 -0.068013 0.654222 13 H -0.084591 -0.001845 -0.000324 -0.006930 0.000401 0.008862 14 H 0.009068 -0.003116 0.000089 0.004570 -0.000004 0.000064 15 O -0.055084 -0.013947 0.000265 -0.007938 -0.000074 -0.000022 16 H 0.006501 0.006853 0.000007 0.000710 0.000002 0.000000 17 H -0.005136 -0.000753 -0.000013 -0.000662 0.000001 0.000000 13 14 15 16 17 1 C 0.000360 0.000312 0.277447 0.404919 0.444977 2 O 0.000221 0.000041 -0.016122 -0.058354 -0.049314 3 C -0.001143 -0.016911 0.296488 -0.014370 0.023298 4 C 0.028066 -0.032380 0.372514 0.010966 -0.011310 5 C -0.030033 0.426714 -0.781010 0.035275 -0.025781 6 C 0.425390 -0.043648 0.054723 -0.006037 0.005041 7 C -0.084591 0.009068 -0.055084 0.006501 -0.005136 8 C -0.001845 -0.003116 -0.013947 0.006853 -0.000753 9 H -0.000324 0.000089 0.000265 0.000007 -0.000013 10 C -0.006930 0.004570 -0.007938 0.000710 -0.000662 11 O 0.000401 -0.000004 -0.000074 0.000002 0.000001 12 H 0.008862 0.000064 -0.000022 0.000000 0.000000 13 H 0.572311 -0.005078 -0.000454 -0.000000 -0.000001 14 H -0.005078 0.558175 -0.000952 -0.000009 0.000004 15 O -0.000454 -0.000952 8.446727 -0.061150 -0.044354 16 H -0.000000 -0.000009 -0.061150 0.610643 -0.065216 17 H -0.000001 0.000004 -0.044354 -0.065216 0.596004 Mulliken charges: 1 1 C 0.196448 2 O -0.463475 3 C 0.258016 4 C 0.602693 5 C -0.321465 6 C -0.556821 7 C 0.567956 8 C -0.235540 9 H 0.133497 10 C 0.161042 11 O -0.413989 12 H 0.078373 13 H 0.094788 14 H 0.103061 15 O -0.467058 16 H 0.129259 17 H 0.133215 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.458922 2 O -0.463475 3 C 0.258016 4 C 0.602693 5 C -0.218404 6 C -0.462033 7 C 0.567956 8 C -0.102043 10 C 0.239415 11 O -0.413989 15 O -0.467058 Electronic spatial extent (au): = 1767.5823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6843 Y= 2.1387 Z= 0.2005 Tot= 4.2648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.2900 YY= -62.1491 ZZ= -63.6433 XY= -10.7948 XZ= 0.5691 YZ= -0.0928 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2625 YY= 1.8784 ZZ= 0.3842 XY= -10.7948 XZ= 0.5691 YZ= -0.0928 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 83.7370 YYY= 8.8075 ZZZ= 0.0494 XYY= 3.8981 XXY= 14.5771 XXZ= 0.8401 XZZ= 6.2795 YZZ= -5.7221 YYZ= 0.0628 XYZ= -0.3897 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1776.1290 YYYY= -484.6353 ZZZZ= -73.8779 XXXY= -166.1069 XXXZ= 0.3821 YYYX= 7.1264 YYYZ= 0.0256 ZZZX= 0.4817 ZZZY= -0.2514 XXYY= -394.2942 XXZZ= -283.2482 YYZZ= -104.4825 XXYZ= 0.8152 YYXZ= 0.1304 ZZXY= 0.6182 N-N= 5.737676159920D+02 E-N=-2.396261354151D+03 KE= 5.322713412335D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C8H6O3\ANZOVINO\02-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) NMR\\C8H6O3 piperonal\\0,1\C\O,1,1.429956 721\C,2,1.37225674,1,106.2005909\C,3,1.394886181,2,109.3918715,1,6.165 99333,0\C,4,1.376860202,3,122.2304003,2,178.7685479,0\C,5,1.398804237, 4,116.4031555,3,0.16322448,0\C,6,1.394927739,5,121.6260273,4,-0.095294 33,0\C,3,1.36754405,4,122.0857381,5,-0.06107726,0\H,8,1.081697023,3,12 3.0340045,4,179.7497569,0\C,7,1.472271985,6,119.0641707,5,179.9713895, 0\O,10,1.211775973,7,125.045185,6,-179.8910756,0\H,10,1.109950488,7,11 4.50567,6,0.12795457,0\H,6,1.084072915,5,119.3541101,4,179.7980981,0\H ,5,1.081585762,4,121.4531556,3,-179.8043225,0\O,4,1.363167912,3,109.82 5993,8,-179.1158975,0\H,1,1.094055445,2,109.6972757,3,108.9530825,0\H, 1,1.08986342,2,109.5882698,3,-128.1318214,0\\Version=ES64L-G16RevC.01\ State=1-A\HF=-534.2680145\RMSD=6.881e-09\Dipole=-0.1134654,0.0664907,- 1.6727366\Quadrupole=7.8298789,0.1992968,-8.0291757,0.5656821,1.570069 7,1.1548145\PG=C01 [X(C8H6O3)]\\@ The archive entry for this job was punched. I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 12 minutes 13.7 seconds. Elapsed time: 0 days 0 hours 12 minutes 16.4 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 2 13:20:53 2026.