Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33177/Gau-1456188.inp" -scrdir="/scratch/webmo-1704971/33177/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1456189. 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). 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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 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 15-Mar-2023 ****************************************** -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2,172=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; ------------------------------- C8H8O3 o-vanilin Cs conformer 2 ------------------------------- 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 O 8 B8 3 A7 4 D6 0 H 9 B9 8 A8 3 D7 0 C 7 B10 8 A9 3 D8 0 H 11 B11 7 A10 8 D9 0 O 11 B12 7 A11 8 D10 0 H 6 B13 7 A12 8 D11 0 H 5 B14 6 A13 7 D12 0 H 4 B15 3 A14 8 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 1.41995 B2 1.35628 B3 1.38701 B4 1.40386 B5 1.37447 B6 1.40821 B7 1.41471 B8 1.33631 B9 0.9875 B10 1.45101 B11 1.10487 B12 1.22814 B13 1.08403 B14 1.08232 B15 1.08129 B16 1.09441 B17 1.08749 B18 1.09441 A1 118.25353 A2 125.48431 A3 121.34072 A4 119.90286 A5 120.02003 A6 119.19392 A7 118.52618 A8 106.95501 A9 119.71558 A10 115.90272 A11 124.61415 A12 119.01149 A13 120.73348 A14 119.73032 A15 111.34027 A16 105.75485 A17 111.34027 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 0. D11 180. D12 180. D13 180. D14 61.27016 D15 180. D16 -61.27016 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 1.419951 3 6 0 1.194693 0.000000 2.061978 4 6 0 2.438532 0.000000 1.448256 5 6 0 3.623891 0.000000 2.200423 6 6 0 3.564075 0.000000 3.573592 7 6 0 2.315271 0.000000 4.224392 8 6 0 1.122335 0.000000 3.474832 9 8 0 -0.082847 0.000000 4.052114 10 1 0 0.065490 0.000000 5.028408 11 6 0 2.253830 0.000000 5.674096 12 1 0 3.226371 0.000000 6.198404 13 8 0 1.214441 0.000000 6.328312 14 1 0 4.468418 0.000000 4.171318 15 1 0 4.577389 0.000000 1.688321 16 1 0 2.503944 0.000000 0.368945 17 1 0 0.489991 -0.893881 -0.398261 18 1 0 -1.046638 0.000000 -0.295278 19 1 0 0.489991 0.893881 -0.398261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419951 0.000000 3 C 2.383074 1.356277 0.000000 4 C 2.836174 2.438697 1.387008 0.000000 5 C 4.239628 3.706983 2.433140 1.403863 0.000000 6 C 5.047097 4.164228 2.810507 2.404974 1.374471 7 C 4.817257 3.636670 2.435515 2.778871 2.410173 8 C 3.651588 2.341404 1.414706 2.416483 2.807472 9 O 4.052961 2.633467 2.364900 3.624560 4.143509 10 H 5.028834 3.609051 3.174084 4.295209 4.545296 11 C 6.105335 4.814301 3.764196 4.229875 3.734096 12 H 6.987824 5.765682 4.608443 4.815039 4.017695 13 O 6.443788 5.056370 4.266380 5.031238 4.779636 14 H 6.112827 5.247550 3.894431 3.396396 2.144214 15 H 4.878823 4.585249 3.403271 2.152287 1.082315 16 H 2.530979 2.715575 2.140210 1.081291 2.146764 17 H 1.094407 2.084469 2.710794 2.829392 4.168155 18 H 1.087493 2.009344 3.252725 3.896963 5.295504 19 H 1.094407 2.084469 2.710794 2.829392 4.168155 6 7 8 9 10 6 C 0.000000 7 C 1.408208 0.000000 8 C 2.443736 1.408878 0.000000 9 O 3.678182 2.404299 1.336308 0.000000 10 H 3.789008 2.389133 1.878968 0.987498 0.000000 11 C 2.475653 1.451006 2.473266 2.844448 2.281610 12 H 2.646447 2.174127 3.441629 3.944298 3.370469 13 O 3.620671 2.374512 2.854966 2.619930 1.734889 14 H 1.084026 2.153800 3.417801 4.552826 4.485574 15 H 2.140339 3.398357 3.889603 5.225449 5.613680 16 H 3.375447 3.860061 3.399320 4.500803 5.258959 17 H 5.101434 5.049712 4.024889 4.575261 5.516155 18 H 6.018873 5.632926 4.349503 4.452945 5.438609 19 H 5.101434 5.049712 4.024889 4.575261 5.516155 11 12 13 14 15 11 C 0.000000 12 H 1.104869 0.000000 13 O 1.228140 2.016120 0.000000 14 H 2.676330 2.377342 3.903971 0.000000 15 H 4.613603 4.708088 5.730526 2.485387 0.000000 16 H 5.311044 5.874053 6.097284 4.279860 2.457626 17 H 6.386210 7.197416 6.824268 6.124374 4.675433 18 H 6.821035 7.773450 6.998888 7.096924 5.963585 19 H 6.386210 7.197416 6.824268 6.124374 4.675433 16 17 18 19 16 H 0.000000 17 H 2.333160 0.000000 18 H 3.612177 1.780690 0.000000 19 H 2.333160 1.787762 1.780690 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 -3.296928 -1.000452 0.000000 2 8 0 -2.264569 -0.025518 0.000000 3 6 0 -0.977519 -0.453292 0.000000 4 6 0 -0.569702 -1.778991 0.000000 5 6 0 0.791016 -2.124356 0.000000 6 6 0 1.748293 -1.138054 0.000000 7 6 0 1.364025 0.216711 0.000000 8 6 0 0.000000 0.569376 0.000000 9 8 0 -0.407768 1.841950 0.000000 10 1 0 0.403883 2.404423 0.000000 11 6 0 2.375830 1.256744 0.000000 12 1 0 3.424766 0.909657 0.000000 13 8 0 2.137829 2.461602 0.000000 14 1 0 2.803782 -1.385149 0.000000 15 1 0 1.073367 -3.169193 0.000000 16 1 0 -1.309491 -2.567599 0.000000 17 1 0 -3.250053 -1.630139 0.893881 18 1 0 -4.230225 -0.442243 0.000000 19 1 0 -3.250053 -1.630139 -0.893881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0019844 0.8744723 0.6109939 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 594.0987765055 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 345 RedAO= T EigKep= 1.29D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") 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') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -535.493806891 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 345 NBasis= 345 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 345 NOA= 40 NOB= 40 NVA= 305 NVB= 305 **** Warning!!: The largest alpha MO coefficient is 0.20926390D+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= 19 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= 4.07D-13 3.33D-08 XBig12= 2.23D+02 6.00D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.07D-13 3.33D-08 XBig12= 4.02D-01 2.60D-01. 3 vectors produced by pass 2 Test12= 4.07D-13 3.33D-08 XBig12= 1.96D-03 2.12D-02. 3 vectors produced by pass 3 Test12= 4.07D-13 3.33D-08 XBig12= 7.67D-06 1.23D-03. 3 vectors produced by pass 4 Test12= 4.07D-13 3.33D-08 XBig12= 3.40D-08 8.88D-05. 3 vectors produced by pass 5 Test12= 4.07D-13 3.33D-08 XBig12= 1.62D-10 4.65D-06. 3 vectors produced by pass 6 Test12= 4.07D-13 3.33D-08 XBig12= 6.26D-13 2.80D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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 = 127.2974 Anisotropy = 73.3961 XX= 144.2364 YX= 40.9758 ZX= -0.0000 XY= 36.0747 YY= 129.8352 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 107.8207 Eigenvalues: 97.8434 107.8207 176.2282 2 O Isotropic = 229.6441 Anisotropy = 118.4346 XX= 203.1233 YX= -35.0057 ZX= -0.0000 XY= -73.6516 YY= 177.2084 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 308.6005 Eigenvalues: 134.3134 246.0183 308.6005 3 C Isotropic = 27.5963 Anisotropy = 126.3349 XX= -34.7139 YX= -17.0864 ZX= -0.0000 XY= 11.4112 YY= 5.6832 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 111.8196 Eigenvalues: -34.9122 5.8815 111.8196 4 C Isotropic = 63.8457 Anisotropy = 166.7088 XX= 7.1283 YX= -45.1659 ZX= 0.0000 XY= -24.5910 YY= 9.4238 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 174.9849 Eigenvalues: -26.6213 43.1734 174.9849 5 C Isotropic = 61.2607 Anisotropy = 166.1959 XX= 42.0584 YX= 38.0712 ZX= -0.0000 XY= 29.9273 YY= -30.3343 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 172.0579 Eigenvalues: -43.7980 55.5221 172.0579 6 C Isotropic = 54.6930 Anisotropy = 170.4578 XX= -33.7044 YX= 35.9969 ZX= 0.0000 XY= 23.9107 YY= 29.4518 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 168.3315 Eigenvalues: -45.6511 41.3985 168.3315 7 C Isotropic = 57.5962 Anisotropy = 164.1468 XX= 18.5596 YX= -3.8028 ZX= -0.0000 XY= 0.9257 YY= -12.7985 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 167.0274 Eigenvalues: -12.8643 18.6254 167.0274 8 C Isotropic = 21.1044 Anisotropy = 134.8185 XX= -14.4484 YX= 7.5916 ZX= 0.0000 XY= -4.9488 YY= -33.2218 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 110.9834 Eigenvalues: -33.3144 -14.3558 110.9834 9 O Isotropic = 199.0818 Anisotropy = 202.2792 XX= 96.5239 YX= -6.0764 ZX= 0.0000 XY= -52.9204 YY= 166.7868 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 333.9345 Eigenvalues: 85.7819 177.5288 333.9345 10 H Isotropic = 19.7921 Anisotropy = 21.6847 XX= 30.4522 YX= 5.3453 ZX= 0.0000 XY= 8.2439 YY= 22.0876 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 6.8363 Eigenvalues: 6.8363 18.2913 34.2485 11 C Isotropic = -18.4864 Anisotropy = 146.3503 XX= -99.2571 YX= 4.6877 ZX= -0.0000 XY= 12.6418 YY= -35.2825 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 79.0804 Eigenvalues: -100.4099 -34.1297 79.0804 12 H Isotropic = 21.6672 Anisotropy = 4.1042 XX= 22.5716 YX= 2.6231 ZX= 0.0000 XY= -0.2921 YY= 23.6617 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 18.7682 Eigenvalues: 18.7682 21.8300 24.4033 13 O Isotropic = -224.0876 Anisotropy = 859.9683 XX= -330.5302 YX= -5.7288 ZX= -0.0000 XY= 87.8079 YY= -690.9572 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 349.2246 Eigenvalues: -695.5711 -325.9164 349.2246 14 H Isotropic = 24.7925 Anisotropy = 4.2895 XX= 24.8796 YX= 1.3956 ZX= 0.0000 XY= 0.9517 YY= 27.1553 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 22.3426 Eigenvalues: 22.3426 24.3827 27.6522 15 H Isotropic = 24.9157 Anisotropy = 4.8450 XX= 27.9423 YX= 0.9562 ZX= 0.0000 XY= 0.5468 YY= 25.3694 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.4355 Eigenvalues: 21.4355 25.1660 28.1457 16 H Isotropic = 24.8828 Anisotropy = 8.1445 XX= 27.1282 YX= -4.1115 ZX= 0.0000 XY= -2.9902 YY= 26.3528 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.1673 Eigenvalues: 21.1673 23.1685 30.3124 17 H Isotropic = 28.2521 Anisotropy = 8.2542 XX= 28.4398 YX= 3.6487 ZX= -2.7566 XY= 1.7329 YY= 29.0279 ZY= -3.0569 XZ= -2.6569 YZ= -2.4777 ZZ= 27.2886 Eigenvalues: 24.9560 26.0455 33.7550 18 H Isotropic = 27.7445 Anisotropy = 7.8997 XX= 32.9783 YX= -0.6640 ZX= -0.0000 XY= 1.5688 YY= 26.7422 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 23.5130 Eigenvalues: 23.5130 26.7095 33.0110 19 H Isotropic = 28.2521 Anisotropy = 8.2542 XX= 28.4398 YX= 3.6487 ZX= 2.7566 XY= 1.7329 YY= 29.0279 ZY= 3.0569 XZ= 2.6569 YZ= 2.4777 ZZ= 27.2886 Eigenvalues: 24.9560 26.0455 33.7550 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") 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') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16845 -19.15657 -19.13773 -10.27419 -10.25888 Alpha occ. eigenvalues -- -10.24902 -10.23512 -10.19576 -10.19555 -10.19278 Alpha occ. eigenvalues -- -10.18666 -1.09359 -1.07647 -1.05459 -0.87471 Alpha occ. eigenvalues -- -0.78835 -0.77093 -0.71528 -0.67368 -0.61827 Alpha occ. eigenvalues -- -0.61683 -0.55025 -0.54215 -0.51170 -0.48962 Alpha occ. eigenvalues -- -0.48721 -0.47682 -0.45882 -0.44287 -0.44170 Alpha occ. eigenvalues -- -0.41584 -0.40261 -0.40174 -0.37496 -0.36333 Alpha occ. eigenvalues -- -0.34976 -0.34073 -0.28139 -0.26762 -0.22866 Alpha virt. eigenvalues -- -0.08017 -0.01343 -0.00541 0.00658 0.01267 Alpha virt. eigenvalues -- 0.01744 0.02578 0.03664 0.03786 0.04637 Alpha virt. eigenvalues -- 0.05425 0.06021 0.06734 0.07721 0.08099 Alpha virt. eigenvalues -- 0.08988 0.10401 0.10682 0.10983 0.11668 Alpha virt. eigenvalues -- 0.12686 0.12948 0.13521 0.14397 0.15292 Alpha virt. eigenvalues -- 0.15297 0.16127 0.16799 0.17255 0.17387 Alpha virt. eigenvalues -- 0.18115 0.18363 0.19018 0.19487 0.20315 Alpha virt. eigenvalues -- 0.20471 0.20945 0.21435 0.21915 0.23053 Alpha virt. eigenvalues -- 0.23415 0.24530 0.25395 0.26043 0.26274 Alpha virt. eigenvalues -- 0.27001 0.27294 0.28314 0.28987 0.29273 Alpha virt. eigenvalues -- 0.30586 0.31594 0.32220 0.32445 0.32832 Alpha virt. eigenvalues -- 0.32934 0.34732 0.35302 0.36492 0.38875 Alpha virt. eigenvalues -- 0.39384 0.41725 0.42110 0.44009 0.44643 Alpha virt. eigenvalues -- 0.46313 0.47600 0.48502 0.49213 0.50726 Alpha virt. eigenvalues -- 0.51035 0.51730 0.52300 0.53503 0.54341 Alpha virt. eigenvalues -- 0.54995 0.55536 0.57150 0.57474 0.58382 Alpha virt. eigenvalues -- 0.59373 0.60308 0.60598 0.61338 0.62842 Alpha virt. eigenvalues -- 0.63205 0.64786 0.66200 0.67708 0.68533 Alpha virt. eigenvalues -- 0.70167 0.70229 0.72373 0.72631 0.74260 Alpha virt. eigenvalues -- 0.75559 0.75764 0.77052 0.77932 0.78514 Alpha virt. eigenvalues -- 0.80435 0.80439 0.81308 0.81789 0.82830 Alpha virt. eigenvalues -- 0.83436 0.84853 0.88832 0.90203 0.91315 Alpha virt. eigenvalues -- 0.92092 0.94928 0.96233 0.97691 0.99389 Alpha virt. eigenvalues -- 0.99423 1.03526 1.03809 1.06099 1.07251 Alpha virt. eigenvalues -- 1.09108 1.10897 1.11052 1.12434 1.13972 Alpha virt. eigenvalues -- 1.14624 1.16393 1.17847 1.18247 1.19101 Alpha virt. eigenvalues -- 1.21387 1.21411 1.23235 1.23384 1.25869 Alpha virt. eigenvalues -- 1.28063 1.30386 1.32825 1.32855 1.34221 Alpha virt. eigenvalues -- 1.36099 1.37405 1.38080 1.41169 1.42980 Alpha virt. eigenvalues -- 1.43011 1.45848 1.47740 1.47974 1.49427 Alpha virt. eigenvalues -- 1.54871 1.57144 1.57799 1.59112 1.62758 Alpha virt. eigenvalues -- 1.65216 1.66903 1.67184 1.71234 1.71746 Alpha virt. eigenvalues -- 1.74108 1.77424 1.79778 1.80695 1.84791 Alpha virt. eigenvalues -- 1.84874 1.89323 1.91384 1.91662 1.96198 Alpha virt. eigenvalues -- 1.98590 2.01741 2.05759 2.07439 2.13437 Alpha virt. eigenvalues -- 2.15152 2.18342 2.18747 2.20860 2.23409 Alpha virt. eigenvalues -- 2.24510 2.26958 2.31274 2.32599 2.35948 Alpha virt. eigenvalues -- 2.38305 2.40325 2.42996 2.51181 2.54390 Alpha virt. eigenvalues -- 2.56942 2.58183 2.60996 2.64196 2.66001 Alpha virt. eigenvalues -- 2.67848 2.68902 2.69609 2.73142 2.73674 Alpha virt. eigenvalues -- 2.76698 2.77625 2.81138 2.82438 2.83518 Alpha virt. eigenvalues -- 2.86110 2.88540 2.90896 2.92331 2.97649 Alpha virt. eigenvalues -- 3.04578 3.07357 3.08714 3.09158 3.09251 Alpha virt. eigenvalues -- 3.11455 3.16290 3.16760 3.22410 3.24268 Alpha virt. eigenvalues -- 3.25454 3.28064 3.28673 3.30095 3.32074 Alpha virt. eigenvalues -- 3.32639 3.34552 3.37280 3.39334 3.39441 Alpha virt. eigenvalues -- 3.43048 3.45247 3.46032 3.46096 3.49519 Alpha virt. eigenvalues -- 3.52582 3.53879 3.56874 3.58233 3.58806 Alpha virt. eigenvalues -- 3.59200 3.59967 3.62229 3.64738 3.67178 Alpha virt. eigenvalues -- 3.69059 3.71382 3.73167 3.75294 3.76977 Alpha virt. eigenvalues -- 3.79265 3.86558 3.91461 3.93281 3.94934 Alpha virt. eigenvalues -- 3.96574 3.99279 4.03121 4.06532 4.09217 Alpha virt. eigenvalues -- 4.15008 4.15875 4.21469 4.24541 4.43245 Alpha virt. eigenvalues -- 4.54020 4.65326 4.73754 4.91320 4.99904 Alpha virt. eigenvalues -- 5.02341 5.05865 5.23518 5.27945 5.43872 Alpha virt. eigenvalues -- 5.69394 5.85459 6.00354 6.08273 6.77133 Alpha virt. eigenvalues -- 6.86666 6.93119 6.96872 6.99222 7.00341 Alpha virt. eigenvalues -- 7.05303 7.05581 7.08176 7.22092 7.24301 Alpha virt. eigenvalues -- 7.34280 7.40789 7.50011 7.54748 23.72524 Alpha virt. eigenvalues -- 23.95098 23.99467 24.02256 24.07553 24.15618 Alpha virt. eigenvalues -- 24.16238 24.21359 49.97226 50.04089 50.07774 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871299 0.186126 -0.003190 -0.258343 -0.030857 0.017549 2 O 0.186126 8.410349 0.494961 0.149689 0.038169 0.017890 3 C -0.003190 0.494961 14.658141 0.624531 0.475965 0.022778 4 C -0.258343 0.149689 0.624531 8.095851 0.311284 -0.023797 5 C -0.030857 0.038169 0.475965 0.311284 6.603042 -0.006535 6 C 0.017549 0.017890 0.022778 -0.023797 -0.006535 7.702490 7 C 0.032278 -0.031392 0.025137 -1.339209 0.317457 -0.127205 8 C 0.099390 -0.704844 -9.205212 -2.328579 -1.636560 -1.196700 9 O -0.002229 0.041292 -0.496281 -0.039597 0.010606 -0.024449 10 H 0.000139 -0.003483 0.255706 0.027826 0.000817 -0.016085 11 C -0.012123 -0.009980 -1.247099 0.245890 -0.240917 -0.345306 12 H 0.000114 0.000052 0.022935 0.001522 0.056603 0.092846 13 O 0.000855 0.001096 0.159579 -0.025110 0.029144 0.055534 14 H 0.000178 0.000290 -0.018155 0.050497 -0.003863 0.438274 15 H 0.000649 -0.000384 0.032887 -0.067208 0.429066 -0.036136 16 H -0.004577 -0.009843 -0.160486 0.522033 -0.004020 0.031870 17 H 0.408396 -0.029293 -0.044058 0.034493 0.018650 0.000412 18 H 0.412185 -0.061801 0.022501 -0.036834 -0.006204 0.000106 19 H 0.408396 -0.029293 -0.044058 0.034493 0.018650 0.000412 7 8 9 10 11 12 1 C 0.032278 0.099390 -0.002229 0.000139 -0.012123 0.000114 2 O -0.031392 -0.704844 0.041292 -0.003483 -0.009980 0.000052 3 C 0.025137 -9.205212 -0.496281 0.255706 -1.247099 0.022935 4 C -1.339209 -2.328579 -0.039597 0.027826 0.245890 0.001522 5 C 0.317457 -1.636560 0.010606 0.000817 -0.240917 0.056603 6 C -0.127205 -1.196700 -0.024449 -0.016085 -0.345306 0.092846 7 C 8.343388 -1.172468 0.082896 -0.095677 -0.973520 -0.108039 8 C -1.172468 20.927000 0.535221 -0.117000 1.582262 -0.099741 9 O 0.082896 0.535221 8.233925 0.212930 -0.008794 -0.002408 10 H -0.095677 -0.117000 0.212930 0.347356 -0.061488 0.001275 11 C -0.973520 1.582262 -0.008794 -0.061488 6.218836 0.372377 12 H -0.108039 -0.099741 -0.002408 0.001275 0.372377 0.623250 13 O 0.271427 -0.469255 -0.004411 0.045920 0.269721 -0.061269 14 H -0.126594 -0.005274 -0.000432 -0.000128 -0.006046 0.008772 15 H 0.025201 -0.046192 0.000205 -0.000002 0.001340 0.000031 16 H 0.001046 -0.045071 -0.000116 0.000050 0.001577 -0.000006 17 H -0.002688 -0.013789 0.000205 -0.000000 0.000064 0.000000 18 H 0.004873 0.031732 -0.000353 -0.000023 -0.000001 0.000000 19 H -0.002688 -0.013789 0.000205 -0.000000 0.000064 0.000000 13 14 15 16 17 18 1 C 0.000855 0.000178 0.000649 -0.004577 0.408396 0.412185 2 O 0.001096 0.000290 -0.000384 -0.009843 -0.029293 -0.061801 3 C 0.159579 -0.018155 0.032887 -0.160486 -0.044058 0.022501 4 C -0.025110 0.050497 -0.067208 0.522033 0.034493 -0.036834 5 C 0.029144 -0.003863 0.429066 -0.004020 0.018650 -0.006204 6 C 0.055534 0.438274 -0.036136 0.031870 0.000412 0.000106 7 C 0.271427 -0.126594 0.025201 0.001046 -0.002688 0.004873 8 C -0.469255 -0.005274 -0.046192 -0.045071 -0.013789 0.031732 9 O -0.004411 -0.000432 0.000205 -0.000116 0.000205 -0.000353 10 H 0.045920 -0.000128 -0.000002 0.000050 -0.000000 -0.000023 11 C 0.269721 -0.006046 0.001340 0.001577 0.000064 -0.000001 12 H -0.061269 0.008772 0.000031 -0.000006 0.000000 0.000000 13 O 8.216216 0.000169 -0.000010 -0.000009 0.000002 0.000001 14 H 0.000169 0.577090 -0.005460 -0.000494 0.000001 -0.000000 15 H -0.000010 -0.005460 0.585327 -0.005442 0.000038 -0.000001 16 H -0.000009 -0.000494 -0.005442 0.577827 -0.001029 0.000196 17 H 0.000002 0.000001 0.000038 -0.001029 0.572266 -0.027459 18 H 0.000001 -0.000000 -0.000001 0.000196 -0.027459 0.543476 19 H 0.000002 0.000001 0.000038 -0.001029 -0.052789 -0.027459 19 1 C 0.408396 2 O -0.029293 3 C -0.044058 4 C 0.034493 5 C 0.018650 6 C 0.000412 7 C -0.002688 8 C -0.013789 9 O 0.000205 10 H -0.000000 11 C 0.000064 12 H 0.000000 13 O 0.000002 14 H 0.000001 15 H 0.000038 16 H -0.001029 17 H -0.052789 18 H -0.027459 19 H 0.572266 Mulliken charges: 1 1 C -0.126234 2 O -0.459600 3 C 0.423417 4 C 0.020566 5 C -0.380495 6 C -0.603947 7 C 0.875776 8 C -0.121133 9 O -0.538413 10 H 0.401865 11 C 0.213142 12 H 0.091686 13 O -0.489602 14 H 0.091175 15 H 0.086052 16 H 0.097523 17 H 0.136580 18 H 0.145063 19 H 0.136580 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.291988 2 O -0.459600 3 C 0.423417 4 C 0.118090 5 C -0.294443 6 C -0.512772 7 C 0.875776 8 C -0.121133 9 O -0.136548 11 C 0.304828 13 O -0.489602 Electronic spatial extent (au): = 1787.0170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6666 Y= -4.1198 Z= -0.0000 Tot= 4.1734 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7173 YY= -67.1204 ZZ= -66.2497 XY= 1.0047 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9785 YY= -4.4246 ZZ= -3.5539 XY= 1.0047 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.0108 YYY= -14.5116 ZZZ= -0.0000 XYY= -19.3133 XXY= -22.1643 XXZ= -0.0000 XZZ= -4.2633 YZZ= 9.0440 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1195.2861 YYYY= -893.4079 ZZZZ= -77.8561 XXXY= -166.6072 XXXZ= 0.0000 YYYX= -219.0406 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -409.5786 XXZZ= -246.7014 YYZZ= -169.2803 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -50.7535 N-N= 5.940987765055D+02 E-N=-2.439891778146D+03 KE= 5.334508997661D+02 Symmetry A' KE= 5.119397334983D+02 Symmetry A" KE= 2.151116626768D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C8H8O3\BESSELMAN\15-Mar-2 023\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C8H8O3 o-vanilin Cs conformer 2\\0,1\C\O,1,1.4199512\C,2,1.356277367,1,118.2535346\C,3, 1.387008487,2,125.4843068,1,0.,0\C,4,1.403862692,3,121.3407209,2,180., 0\C,5,1.374471131,4,119.9028599,3,0.,0\C,6,1.408208117,5,120.0200258,4 ,0.,0\C,3,1.414706059,4,119.1939227,5,0.,0\O,8,1.336308096,3,118.52618 34,4,180.,0\H,9,0.987498467,8,106.9550051,3,180.,0\C,7,1.451005858,8,1 19.7155814,3,180.,0\H,11,1.104869276,7,115.9027195,8,180.,0\O,11,1.228 139762,7,124.6141548,8,0.,0\H,6,1.084026277,7,119.0114863,8,180.,0\H,5 ,1.082315316,6,120.7334824,7,180.,0\H,4,1.081291053,3,119.7303198,8,18 0.,0\H,1,1.094406792,2,111.3402705,3,61.27015852,0\H,1,1.087492794,2,1 05.7548534,3,180.,0\H,1,1.094406792,2,111.3402705,3,-61.27015852,0\\Ve rsion=ES64L-G16RevC.01\State=1-A'\HF=-535.4938069\RMSD=3.287e-09\Dipol e=0.998364,0.,-1.3035381\Quadrupole=0.3117894,-2.6422561,2.3304667,0., 4.5604496,0.\PG=CS [SG(C8H6O3),X(H2)]\\@ The archive entry for this job was punched. DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 13 minutes 35.5 seconds. Elapsed time: 0 days 0 hours 13 minutes 37.9 seconds. File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 15 15:16:23 2023.