Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672933/Gau-30458.inp" -scrdir="/scratch/webmo-13362/672933/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 30459. 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 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #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 UW-Bootcamp methyl salicylate ------------------------------------ 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 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 8 A10 9 D9 0 H 6 B12 7 A11 8 D10 0 O 5 B13 4 A12 9 D11 0 H 14 B14 5 A13 4 D12 0 O 3 B15 4 A14 5 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 1.44204 B2 1.37053 B3 1.4799 B4 1.41187 B5 1.3986 B6 1.382 B7 1.39749 B8 1.40464 B9 1.08213 B10 1.08231 B11 1.0838 B12 1.08258 B13 1.35167 B14 0.97226 B15 1.20597 B16 1.08871 B17 1.08871 B18 1.08691 A1 115.82155 A2 113.30583 A3 124.99801 A4 119.39611 A5 120.59789 A6 120.61687 A7 118.7091 A8 117.44615 A9 120.33683 A10 120.02804 A11 121.43731 A12 124.38523 A13 108.63634 A14 125.38031 A15 110.12132 A16 110.12132 A17 105.48773 D1 180. D2 0. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. D12 0. D13 180. D14 -60.39468 D15 60.39468 D16 180. 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 1.442042 3 6 0 1.233688 0.000000 2.039002 4 6 0 1.168729 0.000000 3.517476 5 6 0 -0.022262 0.000000 4.275704 6 6 0 0.053036 0.000000 5.672278 7 6 0 1.278757 0.000000 6.310667 8 6 0 2.465552 0.000000 5.572774 9 6 0 2.399522 0.000000 4.194351 10 1 0 3.299328 0.000000 3.593228 11 1 0 3.424748 0.000000 6.074109 12 1 0 1.313620 0.000000 7.393910 13 1 0 -0.874417 0.000000 6.230672 14 8 0 -1.265259 0.000000 3.744688 15 1 0 -1.189041 0.000000 2.775422 16 8 0 2.246648 0.000000 1.384576 17 1 0 0.505019 0.888802 -0.374525 18 1 0 0.505019 -0.888802 -0.374525 19 1 0 -1.047446 0.000000 -0.290241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442042 0.000000 3 C 2.383173 1.370528 0.000000 4 C 3.706557 2.381881 1.479900 0.000000 5 C 4.275762 2.833749 2.565198 1.411867 0.000000 6 C 5.672526 4.230569 3.820292 2.426509 1.398603 7 C 6.438924 5.033759 4.271903 2.795357 2.415311 8 C 6.093829 4.810602 3.742330 2.430226 2.805639 9 C 4.832213 3.651426 2.450449 1.404639 2.423150 10 H 4.878202 3.938676 2.585051 2.131944 3.390978 11 H 6.973070 5.760638 4.591605 3.409691 3.887948 12 H 7.509694 6.095107 5.355504 3.879141 3.392314 13 H 6.291731 4.867811 4.691929 3.396451 2.132620 14 O 3.952666 2.627367 3.025573 2.444570 1.351673 15 H 3.019401 1.786539 2.532179 2.471786 1.900584 16 O 2.639030 2.247383 1.205970 2.389806 3.675129 17 H 1.088707 2.084449 2.673208 4.046993 4.763677 18 H 1.088707 2.084449 2.673208 4.046993 4.763677 19 H 1.086915 2.024339 3.260207 4.405695 4.679621 6 7 8 9 10 6 C 0.000000 7 C 1.382004 0.000000 8 C 2.414567 1.397486 0.000000 9 C 2.773133 2.394767 1.380004 0.000000 10 H 3.854979 3.386322 2.147972 1.082127 0.000000 11 H 3.395573 2.158990 1.082310 2.141163 2.484049 12 H 2.133797 1.083804 2.154874 3.378810 4.288148 13 H 1.082577 2.154660 3.404148 3.855552 4.937232 14 O 2.335274 3.613346 4.154618 3.692264 4.567098 15 H 3.151910 4.311379 4.602307 3.858905 4.562265 16 O 4.816257 5.020278 4.193915 2.813931 2.446687 17 H 6.128465 6.788257 6.324873 5.025310 4.933680 18 H 6.128465 6.788257 6.324873 5.025310 4.933680 19 H 6.063225 6.998801 6.834918 5.656250 5.828875 11 12 13 14 15 11 H 0.000000 12 H 2.489726 0.000000 13 H 4.302016 2.478030 0.000000 14 O 5.236637 4.468494 2.516520 0.000000 15 H 5.671719 5.252976 3.469545 0.972258 0.000000 16 O 4.835250 6.081335 5.764174 4.231267 3.706537 17 H 7.134400 7.860813 6.805986 4.570751 3.685373 18 H 7.134400 7.860813 6.805986 4.570751 3.685373 19 H 7.778527 8.038707 6.523208 4.040803 3.068931 16 17 18 19 16 O 0.000000 17 H 2.630148 0.000000 18 H 2.630148 1.777604 0.000000 19 H 3.695413 1.790872 1.790872 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 -2.609963 -2.236051 -0.000000 2 8 0 -1.323493 -1.584530 -0.000000 3 6 0 -1.348320 -0.214227 -0.000000 4 6 0 0.000000 0.395804 0.000000 5 6 0 1.214523 -0.324129 -0.000000 6 6 0 2.426411 0.374024 0.000000 7 6 0 2.442142 1.755938 0.000000 8 6 0 1.247656 2.481314 0.000000 9 6 0 0.047774 1.799630 0.000000 10 1 0 -0.895034 2.330772 0.000000 11 1 0 1.261536 3.563535 0.000000 12 1 0 3.392770 2.276454 0.000000 13 1 0 3.343591 -0.201088 0.000000 14 8 0 1.302386 -1.672943 -0.000000 15 1 0 0.403252 -2.042867 -0.000000 16 8 0 -2.389805 0.393780 0.000000 17 1 0 -3.172253 -1.954727 0.888802 18 1 0 -3.172253 -1.954727 -0.888802 19 1 0 -2.395651 -3.301628 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2705360 0.8288611 0.6095339 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 594.3629205790 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= 1.77D-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) = -535.524121598 A.U. after 14 cycles NFock= 14 Conv=0.88D-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 0.16215404D+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= 8.42D+01 2.62D+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= 2.57D-01 2.91D-01. 3 vectors produced by pass 2 Test12= 4.07D-13 3.33D-08 XBig12= 1.26D-03 1.99D-02. 3 vectors produced by pass 3 Test12= 4.07D-13 3.33D-08 XBig12= 3.06D-06 5.05D-04. 3 vectors produced by pass 4 Test12= 4.07D-13 3.33D-08 XBig12= 8.25D-09 2.78D-05. 3 vectors produced by pass 5 Test12= 4.07D-13 3.33D-08 XBig12= 2.55D-11 2.28D-06. 1 vectors produced by pass 6 Test12= 4.07D-13 3.33D-08 XBig12= 9.31D-14 1.41D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 129.2951 Anisotropy = 70.9221 XX= 156.5665 YX= 30.8225 ZX= -0.0000 XY= 37.9905 YY= 117.4155 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 113.9032 Eigenvalues: 97.4056 113.9032 176.5764 2 O Isotropic = 144.8093 Anisotropy = 151.5618 XX= -15.3407 YX= -71.0532 ZX= -0.0000 XY= 45.7419 YY= 245.2372 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 204.5312 Eigenvalues: -15.9539 204.5312 245.8505 3 C Isotropic = 10.2874 Anisotropy = 70.3767 XX= 30.9679 YX= -37.3102 ZX= 0.0000 XY= -71.9549 YY= -56.5535 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 56.4477 Eigenvalues: -82.7908 56.4477 57.2052 4 C Isotropic = 65.4094 Anisotropy = 130.5247 XX= 8.0924 YX= -6.8558 ZX= 0.0000 XY= -25.3502 YY= 35.7100 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 152.4259 Eigenvalues: 0.6882 43.1142 152.4259 5 C Isotropic = 15.1721 Anisotropy = 152.1182 XX= -8.0024 YX= -9.9946 ZX= 0.0000 XY= 8.0566 YY= -63.0656 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 116.5842 Eigenvalues: -63.0826 -7.9854 116.5842 6 C Isotropic = 61.1581 Anisotropy = 147.9973 XX= -8.0513 YX= 33.7096 ZX= 0.0000 XY= 34.9487 YY= 31.7026 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 159.8230 Eigenvalues: -27.8428 51.4941 159.8230 7 C Isotropic = 42.3466 Anisotropy = 189.8816 XX= -50.2761 YX= -40.3128 ZX= 0.0000 XY= -39.4431 YY= 8.3815 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 168.9343 Eigenvalues: -70.4491 28.5545 168.9343 8 C Isotropic = 60.1333 Anisotropy = 169.4863 XX= 52.0912 YX= 1.9497 ZX= 0.0000 XY= 2.6578 YY= -44.8154 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 173.1242 Eigenvalues: -44.8702 52.1460 173.1242 9 C Isotropic = 44.1804 Anisotropy = 190.7404 XX= -32.8138 YX= 47.6503 ZX= 0.0000 XY= 40.4733 YY= -5.9857 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 171.3406 Eigenvalues: -65.4582 26.6587 171.3406 10 H Isotropic = 23.4801 Anisotropy = 7.8905 XX= 24.3114 YX= 3.4047 ZX= -0.0000 XY= 2.9030 YY= 26.4946 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 19.6343 Eigenvalues: 19.6343 22.0656 28.7405 11 H Isotropic = 24.8762 Anisotropy = 4.6720 XX= 27.9652 YX= 0.3268 ZX= 0.0000 XY= 0.2287 YY= 24.9865 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.6768 Eigenvalues: 21.6768 24.9609 27.9909 12 H Isotropic = 24.2938 Anisotropy = 5.0649 XX= 24.3827 YX= -1.5378 ZX= -0.0000 XY= -1.5107 YY= 26.9638 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.5350 Eigenvalues: 21.5350 23.6761 27.6704 13 H Isotropic = 24.7348 Anisotropy = 5.9843 XX= 25.4559 YX= 1.8908 ZX= 0.0000 XY= 2.6595 YY= 27.1407 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.6080 Eigenvalues: 21.6080 23.8722 28.7244 14 O Isotropic = 188.0439 Anisotropy = 104.8968 XX= 119.0086 YX= -4.7796 ZX= 0.0000 XY= -11.1434 YY= 187.1481 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 257.9751 Eigenvalues: 118.0907 188.0660 257.9751 15 H Isotropic = 23.4159 Anisotropy = 20.4096 XX= 36.2275 YX= 1.9507 ZX= -0.0000 XY= 4.7965 YY= 22.7026 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 11.3175 Eigenvalues: 11.3175 21.9078 37.0223 16 O Isotropic = -70.5417 Anisotropy = 564.3924 XX= -261.7110 YX= 64.2734 ZX= 0.0000 XY= 55.7146 YY= -255.6340 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 305.7198 Eigenvalues: -318.7435 -198.6016 305.7198 17 H Isotropic = 27.8806 Anisotropy = 8.3445 XX= 30.2177 YX= 1.2150 ZX= -3.8670 XY= 2.9099 YY= 26.1518 ZY= -1.1538 XZ= -3.6452 YZ= -0.5976 ZZ= 27.2724 Eigenvalues: 24.5257 25.6724 33.4436 18 H Isotropic = 27.8806 Anisotropy = 8.3445 XX= 30.2177 YX= 1.2150 ZX= 3.8670 XY= 2.9099 YY= 26.1518 ZY= 1.1538 XZ= 3.6452 YZ= 0.5976 ZZ= 27.2724 Eigenvalues: 24.5257 25.6724 33.4436 19 H Isotropic = 28.2433 Anisotropy = 7.3419 XX= 28.4061 YX= 3.2088 ZX= 0.0000 XY= 1.5385 YY= 31.9472 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 24.3767 Eigenvalues: 24.3767 27.2154 33.1379 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 -- -19.19243 -19.15837 -19.12242 -10.31678 -10.25632 Alpha occ. eigenvalues -- -10.24064 -10.19846 -10.19105 -10.18829 -10.17993 Alpha occ. eigenvalues -- -10.17795 -1.12603 -1.07479 -1.03644 -0.87079 Alpha occ. eigenvalues -- -0.78942 -0.75812 -0.73955 -0.65353 -0.62058 Alpha occ. eigenvalues -- -0.60034 -0.56337 -0.53216 -0.50650 -0.50333 Alpha occ. eigenvalues -- -0.48287 -0.46833 -0.44776 -0.43877 -0.43522 Alpha occ. eigenvalues -- -0.41333 -0.40833 -0.38803 -0.37818 -0.35341 Alpha occ. eigenvalues -- -0.35109 -0.32901 -0.30033 -0.27272 -0.24150 Alpha virt. eigenvalues -- -0.06142 -0.01363 -0.00228 0.00736 0.01784 Alpha virt. eigenvalues -- 0.02729 0.03450 0.03929 0.04001 0.04921 Alpha virt. eigenvalues -- 0.05570 0.06015 0.06528 0.07750 0.08764 Alpha virt. eigenvalues -- 0.09737 0.09788 0.10589 0.11604 0.12564 Alpha virt. eigenvalues -- 0.13359 0.14036 0.14260 0.14484 0.14651 Alpha virt. eigenvalues -- 0.15243 0.15711 0.16118 0.16861 0.17847 Alpha virt. eigenvalues -- 0.18099 0.18686 0.19603 0.19634 0.20270 Alpha virt. eigenvalues -- 0.20619 0.21103 0.22067 0.22835 0.23429 Alpha virt. eigenvalues -- 0.23891 0.24069 0.24721 0.25343 0.26023 Alpha virt. eigenvalues -- 0.26562 0.27135 0.28666 0.28830 0.29228 Alpha virt. eigenvalues -- 0.30022 0.30189 0.31015 0.31524 0.32574 Alpha virt. eigenvalues -- 0.33548 0.35047 0.35429 0.36227 0.38061 Alpha virt. eigenvalues -- 0.38508 0.38849 0.41496 0.44547 0.46021 Alpha virt. eigenvalues -- 0.47549 0.49289 0.50038 0.50538 0.51106 Alpha virt. eigenvalues -- 0.51856 0.52327 0.52697 0.53732 0.53908 Alpha virt. eigenvalues -- 0.55197 0.56521 0.58044 0.58308 0.59288 Alpha virt. eigenvalues -- 0.60400 0.60735 0.60794 0.62271 0.63078 Alpha virt. eigenvalues -- 0.63930 0.64426 0.66135 0.66442 0.67514 Alpha virt. eigenvalues -- 0.70013 0.70544 0.71098 0.71649 0.72346 Alpha virt. eigenvalues -- 0.75002 0.75284 0.77956 0.77994 0.79217 Alpha virt. eigenvalues -- 0.80045 0.80335 0.81956 0.82830 0.83225 Alpha virt. eigenvalues -- 0.84673 0.85744 0.86119 0.89106 0.91183 Alpha virt. eigenvalues -- 0.92144 0.93259 0.97922 0.98944 1.01071 Alpha virt. eigenvalues -- 1.01363 1.02832 1.05533 1.06076 1.07707 Alpha virt. eigenvalues -- 1.09691 1.11356 1.11794 1.11833 1.13165 Alpha virt. eigenvalues -- 1.14623 1.16290 1.18231 1.18305 1.18715 Alpha virt. eigenvalues -- 1.22324 1.23530 1.24016 1.24855 1.25555 Alpha virt. eigenvalues -- 1.28811 1.32117 1.33153 1.33594 1.35029 Alpha virt. eigenvalues -- 1.35129 1.35939 1.37109 1.40242 1.41540 Alpha virt. eigenvalues -- 1.42596 1.46983 1.47681 1.50906 1.51829 Alpha virt. eigenvalues -- 1.56193 1.56710 1.56720 1.60803 1.62178 Alpha virt. eigenvalues -- 1.64342 1.65220 1.66444 1.67861 1.71186 Alpha virt. eigenvalues -- 1.72257 1.75991 1.79585 1.84709 1.85087 Alpha virt. eigenvalues -- 1.89001 1.90023 1.90406 1.92849 1.96688 Alpha virt. eigenvalues -- 1.97939 2.02980 2.07581 2.09336 2.09671 Alpha virt. eigenvalues -- 2.14366 2.17585 2.19182 2.20170 2.21304 Alpha virt. eigenvalues -- 2.24305 2.26344 2.29651 2.32235 2.35583 Alpha virt. eigenvalues -- 2.37331 2.39836 2.46140 2.49550 2.58467 Alpha virt. eigenvalues -- 2.61211 2.62867 2.63391 2.65384 2.66307 Alpha virt. eigenvalues -- 2.67583 2.70316 2.71995 2.73705 2.75795 Alpha virt. eigenvalues -- 2.77425 2.77991 2.80151 2.80815 2.83347 Alpha virt. eigenvalues -- 2.84585 2.88869 2.91342 2.94118 3.00370 Alpha virt. eigenvalues -- 3.04957 3.07489 3.07648 3.10287 3.11427 Alpha virt. eigenvalues -- 3.11431 3.14296 3.15726 3.20555 3.23555 Alpha virt. eigenvalues -- 3.23832 3.25126 3.27318 3.29100 3.29994 Alpha virt. eigenvalues -- 3.33492 3.35111 3.37566 3.39786 3.40955 Alpha virt. eigenvalues -- 3.42383 3.43407 3.45065 3.47927 3.49175 Alpha virt. eigenvalues -- 3.49614 3.56316 3.56942 3.58820 3.59138 Alpha virt. eigenvalues -- 3.59810 3.60637 3.62961 3.66193 3.68202 Alpha virt. eigenvalues -- 3.70521 3.72582 3.76562 3.77029 3.77731 Alpha virt. eigenvalues -- 3.82033 3.86552 3.87785 3.89433 3.94783 Alpha virt. eigenvalues -- 3.95263 3.96567 3.99533 4.05977 4.10403 Alpha virt. eigenvalues -- 4.14877 4.16699 4.21433 4.23323 4.43460 Alpha virt. eigenvalues -- 4.57012 4.63391 4.78322 4.85309 4.96752 Alpha virt. eigenvalues -- 5.01911 5.05788 5.26777 5.31835 5.46566 Alpha virt. eigenvalues -- 5.60810 5.77847 6.01054 6.11975 6.75902 Alpha virt. eigenvalues -- 6.83897 6.90534 6.91733 6.95506 6.98747 Alpha virt. eigenvalues -- 7.04859 7.05899 7.10328 7.22885 7.26864 Alpha virt. eigenvalues -- 7.31111 7.37850 7.46742 7.53553 23.69158 Alpha virt. eigenvalues -- 23.95886 23.98671 24.01465 24.08233 24.13586 Alpha virt. eigenvalues -- 24.16771 24.21204 49.98243 50.02192 50.09073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.835202 0.226776 0.023343 -0.120790 -0.113726 -0.020878 2 O 0.226776 8.611180 0.066739 -0.134001 0.044424 0.022992 3 C 0.023343 0.066739 6.861327 -1.956483 -0.057220 -0.134095 4 C -0.120790 -0.134001 -1.956483 10.313073 -2.108554 0.459421 5 C -0.113726 0.044424 -0.057220 -2.108554 11.692202 -2.067405 6 C -0.020878 0.022992 -0.134095 0.459421 -2.067405 7.283510 7 C -0.002779 0.014628 -0.001088 -0.743174 0.766111 0.061438 8 C 0.001029 -0.015546 -0.074240 0.094885 -0.446166 0.404489 9 C 0.055716 -0.064490 0.243519 -0.351447 -1.619815 -0.340029 10 H 0.000874 0.001199 0.018560 -0.095939 0.017009 -0.016679 11 H 0.000028 0.000040 0.007505 0.029252 -0.013639 0.026934 12 H 0.000009 -0.000003 0.001210 -0.000502 0.016844 -0.063520 13 H 0.000002 0.000220 0.004612 0.004500 -0.078871 0.486110 14 O 0.004165 0.002969 0.062133 -0.165940 0.490479 -0.333606 15 H 0.000804 0.019017 -0.000773 0.035187 -0.131740 0.102188 16 O -0.007802 -0.084566 0.375455 -0.080659 -0.144168 0.026729 17 H 0.420338 -0.041495 0.001672 0.001727 0.011911 -0.000618 18 H 0.420338 -0.041495 0.001672 0.001727 0.011911 -0.000618 19 H 0.391784 -0.050280 -0.002389 0.025202 -0.005860 0.001083 7 8 9 10 11 12 1 C -0.002779 0.001029 0.055716 0.000874 0.000028 0.000009 2 O 0.014628 -0.015546 -0.064490 0.001199 0.000040 -0.000003 3 C -0.001088 -0.074240 0.243519 0.018560 0.007505 0.001210 4 C -0.743174 0.094885 -0.351447 -0.095939 0.029252 -0.000502 5 C 0.766111 -0.446166 -1.619815 0.017009 -0.013639 0.016844 6 C 0.061438 0.404489 -0.340029 -0.016679 0.026934 -0.063520 7 C 5.308896 0.278865 0.148113 0.034474 -0.079892 0.424192 8 C 0.278865 5.900012 -0.300724 -0.086963 0.420605 -0.064039 9 C 0.148113 -0.300724 8.189969 0.464511 -0.050214 0.021720 10 H 0.034474 -0.086963 0.464511 0.537159 -0.005178 -0.000407 11 H -0.079892 0.420605 -0.050214 -0.005178 0.582942 -0.005041 12 H 0.424192 -0.064039 0.021720 -0.000407 -0.005041 0.585718 13 H -0.078614 0.023270 -0.015611 0.000088 -0.000358 -0.006099 14 O -0.018512 -0.017700 -0.004104 -0.000230 0.000175 -0.000637 15 H -0.006536 0.004561 0.007816 -0.000094 -0.000008 0.000032 16 O -0.005032 0.042818 0.058815 0.008561 -0.000055 0.000008 17 H 0.000223 -0.000972 -0.010665 0.000011 0.000000 -0.000000 18 H 0.000223 -0.000972 -0.010665 0.000011 0.000000 -0.000000 19 H -0.000087 0.000399 0.003815 -0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000002 0.004165 0.000804 -0.007802 0.420338 0.420338 2 O 0.000220 0.002969 0.019017 -0.084566 -0.041495 -0.041495 3 C 0.004612 0.062133 -0.000773 0.375455 0.001672 0.001672 4 C 0.004500 -0.165940 0.035187 -0.080659 0.001727 0.001727 5 C -0.078871 0.490479 -0.131740 -0.144168 0.011911 0.011911 6 C 0.486110 -0.333606 0.102188 0.026729 -0.000618 -0.000618 7 C -0.078614 -0.018512 -0.006536 -0.005032 0.000223 0.000223 8 C 0.023270 -0.017700 0.004561 0.042818 -0.000972 -0.000972 9 C -0.015611 -0.004104 0.007816 0.058815 -0.010665 -0.010665 10 H 0.000088 -0.000230 -0.000094 0.008561 0.000011 0.000011 11 H -0.000358 0.000175 -0.000008 -0.000055 0.000000 0.000000 12 H -0.006099 -0.000637 0.000032 0.000008 -0.000000 -0.000000 13 H 0.560763 -0.000408 0.000453 -0.000012 0.000000 0.000000 14 O -0.000408 8.235753 0.265057 -0.002789 0.000249 0.000249 15 H 0.000453 0.265057 0.334139 0.006483 -0.000648 -0.000648 16 O -0.000012 -0.002789 0.006483 8.322853 -0.009244 -0.009244 17 H 0.000000 0.000249 -0.000648 -0.009244 0.530674 -0.031112 18 H 0.000000 0.000249 -0.000648 -0.009244 -0.031112 0.530674 19 H -0.000000 -0.000249 0.001202 0.002975 -0.027130 -0.027130 19 1 C 0.391784 2 O -0.050280 3 C -0.002389 4 C 0.025202 5 C -0.005860 6 C 0.001083 7 C -0.000087 8 C 0.000399 9 C 0.003815 10 H -0.000002 11 H 0.000000 12 H 0.000000 13 H -0.000000 14 O -0.000249 15 H 0.001202 16 O 0.002975 17 H -0.027130 18 H -0.027130 19 H 0.548411 Mulliken charges: 1 1 C -0.114431 2 O -0.578307 3 C 0.558538 4 C 0.792514 5 C -0.263730 6 C 0.102553 7 C -0.101450 8 C -0.163610 9 C -0.426229 10 H 0.123035 11 H 0.086903 12 H 0.090513 13 H 0.099956 14 O -0.517053 15 H 0.363508 16 O -0.501125 17 H 0.155079 18 H 0.155079 19 H 0.138256 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.333983 2 O -0.578307 3 C 0.558538 4 C 0.792514 5 C -0.263730 6 C 0.202509 7 C -0.010938 8 C -0.076707 9 C -0.303194 14 O -0.153545 16 O -0.501125 Electronic spatial extent (au): = 1795.5870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0084 Y= -1.1045 Z= -0.0000 Tot= 1.1045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1262 YY= -56.2081 ZZ= -66.1843 XY= 11.1072 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6200 YY= 5.2981 ZZ= -4.6781 XY= 11.1072 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1432 YYY= -15.0929 ZZZ= 0.0000 XYY= -17.7845 XXY= -15.5269 XXZ= -0.0000 XZZ= -11.4772 YZZ= -10.1120 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1248.3772 YYYY= -888.9139 ZZZZ= -77.4502 XXXY= -172.4929 XXXZ= 0.0000 YYYX= -199.2366 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -341.3006 XXZZ= -237.6146 YYZZ= -191.8067 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -90.7886 N-N= 5.943629205790D+02 E-N=-2.440612051799D+03 KE= 5.334786118868D+02 Symmetry A' KE= 5.119242842771D+02 Symmetry A" KE= 2.155432760968D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-311+G(2d,p)\C8H8O3\BESSELMAN\25-Dec-2 021\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C8H8O3 UW-Bootcam p methyl salicylate\\0,1\C\O,1,1.442041842\C,2,1.370527888,1,115.82155 31\C,3,1.479900214,2,113.3058309,1,180.,0\C,4,1.411867431,3,124.998006 7,2,0.,0\C,5,1.398602923,4,119.3961146,3,180.,0\C,6,1.382003534,5,120. 5978857,4,0.,0\C,7,1.397486009,6,120.6168736,5,0.,0\C,4,1.40463867,5,1 18.7091006,6,0.,0\H,9,1.082126956,4,117.4461518,5,180.,0\H,8,1.0823100 05,9,120.3368326,4,180.,0\H,7,1.083803719,8,120.0280366,9,180.,0\H,6,1 .082577002,7,121.4373144,8,180.,0\O,5,1.351672709,4,124.385232,9,180., 0\H,14,0.97225805,5,108.6363361,4,0.,0\O,3,1.205969949,4,125.3803113,5 ,180.,0\H,1,1.088706679,2,110.1213191,3,-60.39467534,0\H,1,1.088706679 ,2,110.1213191,3,60.39467534,0\H,1,1.086914889,2,105.4877329,3,180.,0\ \Version=ES64L-G16RevC.01\State=1-A'\HF=-535.5241216\RMSD=8.808e-09\Di pole=-0.3891409,0.,-0.1933925\Quadrupole=-3.6160625,-3.4780708,7.09413 33,0.,6.6600655,0.\PG=CS [SG(C8H6O3),X(H2)]\\@ The archive entry for this job was punched. THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 27 minutes 11.9 seconds. Elapsed time: 0 days 0 hours 2 minutes 22.1 seconds. File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 15:32:26 2021.