Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262203/Gau-135345.inp" -scrdir="/scratch/webmo-1704971/262203/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 135347. 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 22-May-2025 ****************************************** %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; -------------------- C9H8O cinnamaldehyde -------------------- 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 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 C 9 B9 8 A8 5 D7 0 O 10 B10 9 A9 8 D8 0 H 10 B11 9 A10 8 D9 0 H 9 B12 8 A11 5 D10 0 H 8 B13 5 A12 6 D11 0 H 4 B14 5 A13 6 D12 0 H 3 B15 4 A14 5 D13 0 H 2 B16 1 A15 6 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.39034 B2 1.39462 B3 1.38524 B4 1.4044 B5 1.38862 B6 1.08412 B7 1.45781 B8 1.34417 B9 1.47089 B10 1.21404 B11 1.10903 B12 1.08464 B13 1.08717 B14 1.08282 B15 1.08344 B16 1.08338 B17 1.08328 A1 119.74539 A2 120.31715 A3 120.72621 A4 119.93306 A5 119.86078 A6 118.53323 A7 128.15265 A8 121.43962 A9 125.22365 A10 114.89791 A11 122.19583 A12 115.76875 A13 120.00349 A14 119.74904 A15 120.19398 A16 120.17776 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 0. D9 180. D10 0. D11 0. D12 180. D13 180. D14 180. D15 180. 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 1.390336 3 6 0 1.210867 0.000000 2.082274 4 6 0 2.411273 0.000000 1.390965 5 6 0 2.430606 0.000000 -0.013306 6 6 0 1.203392 0.000000 -0.692905 7 1 0 1.202024 0.000000 -1.777029 8 6 0 3.660248 0.000000 -0.796380 9 6 0 4.928436 0.000000 -0.350847 10 6 0 6.068243 0.000000 -1.280558 11 8 0 5.983988 0.000000 -2.491667 12 1 0 7.065888 0.000000 -0.796153 13 1 0 5.169451 0.000000 0.706677 14 1 0 3.533003 0.000000 -1.876074 15 1 0 3.341450 0.000000 1.945291 16 1 0 1.214430 0.000000 3.165711 17 1 0 -0.936395 0.000000 1.935199 18 1 0 -0.936465 0.000000 -0.544549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390336 0.000000 3 C 2.408747 1.394624 0.000000 4 C 2.783706 2.411273 1.385237 0.000000 5 C 2.430642 2.806787 2.424710 1.404405 0.000000 6 C 1.388622 2.405836 2.775190 2.408629 1.402822 7 H 2.145389 3.387782 3.859313 3.390940 2.149449 8 C 3.745883 4.263701 3.779698 2.518813 1.457815 9 C 4.940909 5.226969 4.443017 3.061049 2.520534 10 C 6.201887 6.630027 5.907855 4.528849 3.852056 11 O 6.482015 7.132886 6.610872 5.276280 4.332297 12 H 7.110600 7.396452 6.524310 5.142852 4.700924 13 H 5.217530 5.214462 4.190783 2.841795 2.831898 14 H 4.000220 4.811605 4.589208 3.454247 2.164528 15 H 3.866451 3.387220 2.134982 1.082823 2.160033 16 H 3.390659 2.150999 1.083443 2.140597 3.403709 17 H 2.149844 1.083379 2.152292 3.391617 3.890163 18 H 1.083282 2.149592 3.392821 3.866984 3.408722 6 7 8 9 10 6 C 0.000000 7 H 1.084125 0.000000 8 C 2.459034 2.646609 0.000000 9 C 3.740717 3.990006 1.344173 0.000000 10 C 4.900216 4.891480 2.456190 1.470892 0.000000 11 O 5.107802 4.835068 2.876415 2.386902 1.214036 12 H 5.863405 5.945335 3.405640 2.183345 1.109028 13 H 4.205765 4.680734 2.129993 1.084640 2.181039 14 H 2.612848 2.333082 1.087166 2.067257 2.604243 15 H 3.395788 4.293345 2.760144 2.791196 4.223921 16 H 3.858632 4.942756 4.656199 5.114687 6.582463 17 H 3.389044 4.284096 5.347022 6.294621 7.707532 18 H 2.144993 2.468226 4.603606 5.868099 7.043270 11 12 13 14 15 11 O 0.000000 12 H 2.011287 0.000000 13 H 3.300435 2.419704 0.000000 14 H 2.527109 3.694253 3.057542 0.000000 15 H 5.164263 4.624604 2.208111 3.826163 0.000000 16 H 7.399636 7.066536 4.657150 5.549358 2.452272 17 H 8.215159 8.455579 6.228212 5.873782 4.277856 18 H 7.189154 8.006307 6.232798 4.663593 4.949733 16 17 18 16 H 0.000000 17 H 2.477944 0.000000 18 H 4.288633 2.479748 0.000000 Stoichiometry C9H8O Framework group CS[SG(C9H8O)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471027 2.805298 -0.000000 2 6 0 0.891458 3.082190 -0.000000 3 6 0 1.810685 2.033382 -0.000000 4 6 0 1.372291 0.719345 -0.000000 5 6 0 0.000000 0.420732 -0.000000 6 6 0 -0.910391 1.488017 -0.000000 7 1 0 -1.973070 1.273449 -0.000000 8 6 0 -0.522498 -0.940231 0.000000 9 6 0 0.166676 -2.094285 0.000000 10 6 0 -0.517413 -3.396416 0.000000 11 8 0 -1.721041 -3.555046 0.000000 12 1 0 0.155974 -4.277604 0.000000 13 1 0 1.251014 -2.119861 0.000000 14 1 0 -1.605905 -1.030561 0.000000 15 1 0 2.100762 -0.081802 -0.000000 16 1 0 2.873128 2.245662 -0.000000 17 1 0 1.238919 4.108339 -0.000000 18 1 0 -1.191169 3.614554 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5236352 0.6254810 0.5495016 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 250 symmetry adapted cartesian basis functions of A' symmetry. There are 88 symmetry adapted cartesian basis functions of A" symmetry. There are 230 symmetry adapted basis functions of A' symmetry. There are 88 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 444.4032123608 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 318 RedAO= T EigKep= 1.10D-06 NBF= 230 88 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 230 88 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") 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') 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) = -423.100798588 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 318 NBasis= 318 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 318 NOA= 35 NOB= 35 NVA= 283 NVB= 283 **** Warning!!: The largest alpha MO coefficient is 0.20583889D+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= 18 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= 3.30D-13 3.33D-08 XBig12= 1.26D+02 6.08D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.30D-13 3.33D-08 XBig12= 3.56D-01 3.31D-01. 3 vectors produced by pass 2 Test12= 3.30D-13 3.33D-08 XBig12= 4.69D-03 3.29D-02. 3 vectors produced by pass 3 Test12= 3.30D-13 3.33D-08 XBig12= 1.98D-05 1.11D-03. 3 vectors produced by pass 4 Test12= 3.30D-13 3.33D-08 XBig12= 5.40D-08 8.64D-05. 3 vectors produced by pass 5 Test12= 3.30D-13 3.33D-08 XBig12= 1.52D-10 2.88D-06. 3 vectors produced by pass 6 Test12= 3.30D-13 3.33D-08 XBig12= 4.39D-13 1.61D-07. InvSVY: IOpt=1 It= 1 EMax= 2.16D-16 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 49.1152 Anisotropy = 184.6149 XX= -5.7440 YX= 50.3451 ZX= 0.0000 XY= 50.6337 YY= -19.1022 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 172.1919 Eigenvalues: -63.3523 38.5062 172.1919 2 C Isotropic = 46.5677 Anisotropy = 188.9417 XX= 22.9435 YX= -28.5373 ZX= 0.0000 XY= -28.9371 YY= -55.7693 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 172.5289 Eigenvalues: -65.1443 32.3186 172.5289 3 C Isotropic = 49.8266 Anisotropy = 184.9453 XX= -59.0765 YX= -18.2517 ZX= -0.0000 XY= -18.2897 YY= 35.4328 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 173.1235 Eigenvalues: -62.4856 38.8419 173.1235 4 C Isotropic = 53.6953 Anisotropy = 182.7485 XX= -5.3749 YX= 45.0683 ZX= -0.0000 XY= 47.2069 YY= -9.0670 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 175.5276 Eigenvalues: -53.3955 38.9536 175.5276 5 C Isotropic = 42.5920 Anisotropy = 197.8225 XX= 0.3654 YX= -15.5922 ZX= 0.0000 XY= -16.3510 YY= -47.0630 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 174.4737 Eigenvalues: -51.9399 5.2424 174.4737 6 C Isotropic = 42.7857 Anisotropy = 171.6427 XX= -58.9160 YX= -15.2307 ZX= -0.0000 XY= -13.3450 YY= 30.0589 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 157.2141 Eigenvalues: -61.1541 32.2970 157.2141 7 H Isotropic = 24.2088 Anisotropy = 6.7489 XX= 22.9494 YX= -0.4930 ZX= -0.0000 XY= -1.2415 YY= 28.5774 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.0994 Eigenvalues: 21.0994 22.8188 28.7081 8 C Isotropic = 33.6311 Anisotropy = 172.8465 XX= -49.3582 YX= -24.6502 ZX= 0.0000 XY= -45.5498 YY= 1.3893 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 148.8621 Eigenvalues: -67.2954 19.3265 148.8621 9 C Isotropic = 57.4794 Anisotropy = 126.2924 XX= -22.0043 YX= -37.5539 ZX= 0.0000 XY= -45.1410 YY= 52.7682 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 141.6744 Eigenvalues: -40.3616 71.1255 141.6744 10 C Isotropic = -9.4711 Anisotropy = 156.5676 XX= -32.4004 YX= 24.6878 ZX= -0.0000 XY= 23.4061 YY= -90.9203 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 94.9073 Eigenvalues: -99.5338 -23.7869 94.9073 11 O Isotropic = -304.7033 Anisotropy = 1043.1809 XX= -893.8180 YX= -74.9830 ZX= -0.0000 XY= -128.2403 YY= -411.0426 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 390.7506 Eigenvalues: -914.3329 -390.5278 390.7506 12 H Isotropic = 21.5890 Anisotropy = 2.4155 XX= 21.8749 YX= -1.8979 ZX= -0.0000 XY= 2.0434 YY= 23.1954 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 19.6967 Eigenvalues: 19.6967 21.8709 23.1993 13 H Isotropic = 24.9130 Anisotropy = 6.7862 XX= 22.2189 YX= -1.2006 ZX= -0.0000 XY= -2.2856 YY= 29.0162 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 23.5039 Eigenvalues: 21.7980 23.5039 29.4372 14 H Isotropic = 23.8264 Anisotropy = 6.7081 XX= 22.0787 YX= -1.0844 ZX= -0.0000 XY= -1.3831 YY= 28.0537 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.3468 Eigenvalues: 21.3468 21.8340 28.2985 15 H Isotropic = 23.7450 Anisotropy = 7.5843 XX= 24.8273 YX= 2.4067 ZX= -0.0000 XY= 3.6549 YY= 26.4897 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 19.9181 Eigenvalues: 19.9181 22.5158 28.8013 16 H Isotropic = 24.3201 Anisotropy = 5.4833 XX= 23.8853 YX= -0.6582 ZX= 0.0000 XY= -0.5890 YY= 27.8806 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.1944 Eigenvalues: 21.1944 23.7902 27.9757 17 H Isotropic = 24.2708 Anisotropy = 5.2301 XX= 27.3256 YX= -1.2743 ZX= -0.0000 XY= -1.2643 YY= 24.0280 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.4589 Eigenvalues: 21.4589 23.5961 27.7575 18 H Isotropic = 24.2682 Anisotropy = 5.3307 XX= 25.9323 YX= 2.0648 ZX= -0.0000 XY= 2.0385 YY= 25.5946 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.2777 Eigenvalues: 21.2777 23.7049 27.8221 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11666 -10.25769 -10.20609 -10.20423 -10.19496 Alpha occ. eigenvalues -- -10.19468 -10.19459 -10.19288 -10.19196 -10.18636 Alpha occ. eigenvalues -- -1.04524 -0.88439 -0.81970 -0.77034 -0.76011 Alpha occ. eigenvalues -- -0.67324 -0.63061 -0.61118 -0.55471 -0.53665 Alpha occ. eigenvalues -- -0.50318 -0.47876 -0.47068 -0.44550 -0.44113 Alpha occ. eigenvalues -- -0.43443 -0.40734 -0.39375 -0.39317 -0.37210 Alpha occ. eigenvalues -- -0.36119 -0.32167 -0.27736 -0.26218 -0.25106 Alpha virt. eigenvalues -- -0.09461 -0.03270 -0.01374 -0.00479 0.00615 Alpha virt. eigenvalues -- 0.01702 0.02718 0.03587 0.04486 0.04693 Alpha virt. eigenvalues -- 0.05311 0.05494 0.06028 0.06647 0.08103 Alpha virt. eigenvalues -- 0.08116 0.08963 0.09731 0.10162 0.11286 Alpha virt. eigenvalues -- 0.12321 0.12841 0.13802 0.13811 0.14239 Alpha virt. eigenvalues -- 0.14848 0.15176 0.15731 0.15994 0.16366 Alpha virt. eigenvalues -- 0.17286 0.18220 0.18569 0.18876 0.19367 Alpha virt. eigenvalues -- 0.19433 0.19724 0.20721 0.21650 0.22406 Alpha virt. eigenvalues -- 0.22675 0.23085 0.23566 0.24101 0.25482 Alpha virt. eigenvalues -- 0.26967 0.27895 0.28257 0.28300 0.29522 Alpha virt. eigenvalues -- 0.29781 0.30864 0.31106 0.31196 0.33485 Alpha virt. eigenvalues -- 0.35354 0.35545 0.36792 0.39532 0.41825 Alpha virt. eigenvalues -- 0.43449 0.44890 0.47235 0.48450 0.49428 Alpha virt. eigenvalues -- 0.49760 0.50647 0.51229 0.51653 0.51949 Alpha virt. eigenvalues -- 0.51996 0.52588 0.53929 0.54230 0.54468 Alpha virt. eigenvalues -- 0.55443 0.58745 0.58914 0.59489 0.59957 Alpha virt. eigenvalues -- 0.61477 0.61704 0.62262 0.62894 0.65350 Alpha virt. eigenvalues -- 0.65434 0.66908 0.67607 0.68997 0.69762 Alpha virt. eigenvalues -- 0.70194 0.71033 0.72087 0.73033 0.75181 Alpha virt. eigenvalues -- 0.75985 0.76340 0.76928 0.78582 0.78962 Alpha virt. eigenvalues -- 0.80151 0.80580 0.81916 0.82233 0.82343 Alpha virt. eigenvalues -- 0.83440 0.83878 0.84289 0.85735 0.88753 Alpha virt. eigenvalues -- 0.89602 0.94021 0.94078 0.99828 1.02041 Alpha virt. eigenvalues -- 1.02386 1.05275 1.09047 1.09340 1.09490 Alpha virt. eigenvalues -- 1.09798 1.11341 1.14691 1.15633 1.18365 Alpha virt. eigenvalues -- 1.20116 1.20572 1.21075 1.22465 1.24408 Alpha virt. eigenvalues -- 1.28427 1.28912 1.30719 1.30865 1.31645 Alpha virt. eigenvalues -- 1.32568 1.34674 1.35817 1.36485 1.37032 Alpha virt. eigenvalues -- 1.43724 1.46470 1.47477 1.49900 1.51538 Alpha virt. eigenvalues -- 1.53520 1.54332 1.55317 1.57367 1.59459 Alpha virt. eigenvalues -- 1.60041 1.64107 1.65863 1.66924 1.71458 Alpha virt. eigenvalues -- 1.74047 1.75353 1.76642 1.76712 1.84720 Alpha virt. eigenvalues -- 1.86563 1.89460 1.91449 1.96677 1.99285 Alpha virt. eigenvalues -- 2.01606 2.08614 2.12442 2.18005 2.20154 Alpha virt. eigenvalues -- 2.23074 2.24894 2.32058 2.32730 2.38625 Alpha virt. eigenvalues -- 2.46094 2.53896 2.55676 2.58591 2.62240 Alpha virt. eigenvalues -- 2.62680 2.65634 2.66977 2.71408 2.71643 Alpha virt. eigenvalues -- 2.71741 2.73487 2.73501 2.75459 2.76377 Alpha virt. eigenvalues -- 2.78478 2.82142 2.82436 2.83309 2.83949 Alpha virt. eigenvalues -- 2.87804 2.91025 2.94955 2.96288 2.96725 Alpha virt. eigenvalues -- 3.05096 3.08343 3.08439 3.10300 3.11353 Alpha virt. eigenvalues -- 3.11689 3.16884 3.18454 3.20213 3.21552 Alpha virt. eigenvalues -- 3.23048 3.27312 3.27511 3.28194 3.28957 Alpha virt. eigenvalues -- 3.32214 3.33806 3.34349 3.34514 3.35774 Alpha virt. eigenvalues -- 3.39637 3.42250 3.43928 3.45677 3.48126 Alpha virt. eigenvalues -- 3.48808 3.50961 3.53204 3.55133 3.55838 Alpha virt. eigenvalues -- 3.58040 3.59657 3.60321 3.61271 3.62645 Alpha virt. eigenvalues -- 3.65742 3.67417 3.69078 3.69908 3.72427 Alpha virt. eigenvalues -- 3.73853 3.74974 3.75290 3.76363 3.82215 Alpha virt. eigenvalues -- 3.84626 3.85805 3.89053 3.91307 3.93071 Alpha virt. eigenvalues -- 3.95163 3.96197 4.00093 4.05204 4.10632 Alpha virt. eigenvalues -- 4.14500 4.24656 4.46067 4.53103 4.56711 Alpha virt. eigenvalues -- 4.64812 4.78319 4.80588 5.04000 5.09368 Alpha virt. eigenvalues -- 5.23064 5.28378 6.01095 6.79457 6.86432 Alpha virt. eigenvalues -- 7.01589 7.21534 7.24464 23.65874 23.85538 Alpha virt. eigenvalues -- 23.98168 24.00978 24.03185 24.05329 24.11831 Alpha virt. eigenvalues -- 24.13823 24.21607 49.98516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.286639 0.263316 0.930543 -0.642393 1.159323 -0.808960 2 C 0.263316 5.044308 0.153287 0.283144 -0.350563 0.240328 3 C 0.930543 0.153287 8.092094 -1.741139 0.634964 -1.032408 4 C -0.642393 0.283144 -1.741139 7.347099 0.238122 0.099559 5 C 1.159323 -0.350563 0.634964 0.238122 9.795938 -1.293357 6 C -0.808960 0.240328 -1.032408 0.099559 -1.293357 7.151743 7 H -0.045014 0.027850 -0.008971 0.007536 -0.089703 0.447933 8 C -0.920249 0.015167 -0.278213 -0.070569 -3.954738 1.465560 9 C -0.322763 0.034394 -0.519527 0.419421 -1.395913 -0.186754 10 C -0.040779 0.010791 -0.110043 -0.035307 0.106703 0.005537 11 O 0.007822 -0.000432 0.006450 0.008170 0.159704 0.022342 12 H 0.001000 -0.000136 0.003920 0.011349 0.004244 0.002473 13 H 0.007615 -0.002517 0.032854 0.026843 -0.025966 -0.007490 14 H 0.019177 -0.000928 0.008275 0.001044 -0.137534 0.012472 15 H -0.004401 0.020591 -0.108015 0.450876 -0.024988 0.013671 16 H 0.021182 -0.070141 0.388367 -0.022346 0.031526 -0.007140 17 H -0.075247 0.434482 -0.072702 0.021696 -0.005816 0.033269 18 H 0.405252 -0.067613 0.017884 -0.005188 0.022482 -0.035802 7 8 9 10 11 12 1 C -0.045014 -0.920249 -0.322763 -0.040779 0.007822 0.001000 2 C 0.027850 0.015167 0.034394 0.010791 -0.000432 -0.000136 3 C -0.008971 -0.278213 -0.519527 -0.110043 0.006450 0.003920 4 C 0.007536 -0.070569 0.419421 -0.035307 0.008170 0.011349 5 C -0.089703 -3.954738 -1.395913 0.106703 0.159704 0.004244 6 C 0.447933 1.465560 -0.186754 0.005537 0.022342 0.002473 7 H 0.572007 -0.004244 -0.003347 0.000328 -0.000155 -0.000001 8 C -0.004244 9.631615 0.256730 -0.417071 0.100787 0.158432 9 C -0.003347 0.256730 7.364275 0.449648 -0.337672 -0.179232 10 C 0.000328 -0.417071 0.449648 5.380354 0.372382 0.329617 11 O -0.000155 0.100787 -0.337672 0.372382 8.119596 -0.065267 12 H -0.000001 0.158432 -0.179232 0.329617 -0.065267 0.650026 13 H 0.000087 0.048701 0.323464 -0.102267 0.003336 0.001553 14 H 0.007104 0.510404 -0.059546 -0.043582 0.009650 0.000728 15 H -0.000469 -0.038503 0.007890 0.006934 0.000017 0.000068 16 H 0.000096 -0.005950 0.002099 0.000106 -0.000000 0.000000 17 H -0.000394 0.002023 -0.000163 -0.000023 0.000000 -0.000000 18 H -0.006057 0.000216 0.000673 0.000049 0.000001 0.000000 13 14 15 16 17 18 1 C 0.007615 0.019177 -0.004401 0.021182 -0.075247 0.405252 2 C -0.002517 -0.000928 0.020591 -0.070141 0.434482 -0.067613 3 C 0.032854 0.008275 -0.108015 0.388367 -0.072702 0.017884 4 C 0.026843 0.001044 0.450876 -0.022346 0.021696 -0.005188 5 C -0.025966 -0.137534 -0.024988 0.031526 -0.005816 0.022482 6 C -0.007490 0.012472 0.013671 -0.007140 0.033269 -0.035802 7 H 0.000087 0.007104 -0.000469 0.000096 -0.000394 -0.006057 8 C 0.048701 0.510404 -0.038503 -0.005950 0.002023 0.000216 9 C 0.323464 -0.059546 0.007890 0.002099 -0.000163 0.000673 10 C -0.102267 -0.043582 0.006934 0.000106 -0.000023 0.000049 11 O 0.003336 0.009650 0.000017 -0.000000 0.000000 0.000001 12 H 0.001553 0.000728 0.000068 0.000000 -0.000000 0.000000 13 H 0.602953 0.008086 0.001796 0.000044 -0.000001 -0.000001 14 H 0.008086 0.535605 -0.000232 0.000025 -0.000002 -0.000052 15 H 0.001796 -0.000232 0.595621 -0.006490 -0.000414 0.000111 16 H 0.000044 0.000025 -0.006490 0.585002 -0.005485 -0.000403 17 H -0.000001 -0.000002 -0.000414 -0.005485 0.583233 -0.005603 18 H -0.000001 -0.000052 0.000111 -0.000403 -0.005603 0.583274 Mulliken charges: 1 1 C -0.242064 2 C -0.035330 3 C -0.397621 4 C -0.397916 5 C 1.125571 6 C -0.122979 7 H 0.095411 8 C -0.500100 9 C 0.146322 10 C 0.086625 11 O -0.406732 12 H 0.081226 13 H 0.080909 14 H 0.129307 15 H 0.085937 16 H 0.089510 17 H 0.091147 18 H 0.090775 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.151289 2 C 0.055818 3 C -0.308111 4 C -0.311978 5 C 1.125571 6 C -0.027568 8 C -0.370792 9 C 0.227231 10 C 0.167851 11 O -0.406732 Electronic spatial extent (au): = 1926.3997 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7261 Y= 2.9911 Z= -0.0000 Tot= 4.0470 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0159 YY= -60.4451 ZZ= -62.7491 XY= -10.2070 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3875 YY= -0.0418 ZZ= -2.3457 XY= -10.2070 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.3303 YYY= 43.1512 ZZZ= 0.0000 XYY= 39.9894 XXY= 23.6609 XXZ= -0.0000 XZZ= -4.1737 YZZ= -10.2448 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -483.9294 YYYY= -2026.1628 ZZZZ= -72.5086 XXXY= -243.3617 XXXZ= 0.0000 YYYX= -346.5472 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -475.5853 XXZZ= -102.5772 YYZZ= -371.6073 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -72.9154 N-N= 4.444032123608D+02 E-N=-1.873101992759D+03 KE= 4.213480546617D+02 Symmetry A' KE= 4.090320734123D+02 Symmetry A" KE= 1.231598124944D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C9H8O1\ESSELMAN\22-May-20 25\0\\#N B3LYP/6-311+G(2d,p) NMR\\C9H8O cinnamaldehyde\\0,1\C\C,1,1.39 033613\C,2,1.394624142,1,119.7453874\C,3,1.385237357,2,120.3171538,1,0 .,0\C,4,1.404404611,3,120.7262149,2,0.,0\C,1,1.388621603,2,119.9330642 ,3,0.,0\H,6,1.08412457,1,119.8607789,2,180.,0\C,5,1.457814956,6,118.53 32303,1,180.,0\C,8,1.344173143,5,128.1526532,6,180.,0\C,9,1.470892338, 8,121.4396161,5,180.,0\O,10,1.214036177,9,125.2236497,8,0.,0\H,10,1.10 9027657,9,114.8979051,8,180.,0\H,9,1.084639585,8,122.1958292,5,0.,0\H, 8,1.087166149,5,115.7687497,6,0.,0\H,4,1.082823399,5,120.0034892,6,180 .,0\H,3,1.083442627,4,119.7490404,5,180.,0\H,2,1.083379396,1,120.19398 2,6,180.,0\H,1,1.083281946,2,120.1777624,3,180.,0\\Version=ES64L-G16Re vC.01\State=1-A'\HF=-423.1007986\RMSD=4.817e-09\Dipole=-0.9396178,0.,1 .2854108\Quadrupole=3.002671,-1.7440017,-1.2586694,0.,7.3391598,0.\PG= CS [SG(C9H8O1)]\\@ The archive entry for this job was punched. THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 11 minutes 58.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 47.9 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu May 22 19:44:32 2025.