Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672928/Gau-29671.inp" -scrdir="/scratch/webmo-13362/672928/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 29672. 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; --------------------------------- C10H12O3 ethyl 4-methoxycinnamate --------------------------------- 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 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 5 A9 4 D8 0 O 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 H 14 B14 13 A13 12 D12 0 H 14 B15 13 A14 12 D13 0 H 14 B16 13 A15 12 D14 0 H 13 B17 14 A16 15 D15 0 H 13 B18 14 A17 15 D16 0 O 11 B19 6 A18 5 D17 0 H 5 B20 4 A19 3 D18 0 H 4 B21 3 A20 8 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.42257 B2 1.35836 B3 1.39734 B4 1.38847 B5 1.39352 B6 1.40122 B7 1.38101 B8 1.08267 B9 1.08135 B10 1.48332 B11 1.35183 B12 1.44562 B13 1.51322 B14 1.09237 B15 1.09159 B16 1.09159 B17 1.09134 B18 1.09134 B19 1.21116 B20 1.08244 B21 1.08066 B22 1.0876 B23 1.09365 B24 1.09365 A1 118.67198 A2 124.49039 A3 119.475 A4 121.16658 A5 118.82973 A6 120.57668 A7 121.23978 A8 119.57158 A9 118.32655 A10 112.62326 A11 115.96597 A12 107.69883 A13 109.62372 A14 111.08925 A15 111.08925 A16 112.05581 A17 112.05581 A18 124.45792 A19 120.24248 A20 121.09624 A21 105.78197 A22 111.27069 A23 111.27069 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 -60.41962 D14 60.41962 D15 60.59597 D16 -60.59597 D17 0. D18 180. D19 180. D20 180. D21 -61.27116 D22 61.27116 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 1.422572 3 6 0 1.191799 0.000000 2.074306 4 6 0 2.438628 0.000000 1.443459 5 6 0 3.593941 0.000000 2.213590 6 6 0 3.532652 0.000000 3.605758 7 6 0 2.276570 0.000000 4.226797 8 6 0 1.119859 0.000000 3.472332 9 1 0 0.143849 0.000000 3.940918 10 1 0 2.215027 0.000000 5.306394 11 6 0 4.806140 0.000000 4.366337 12 8 0 4.612768 0.000000 5.704262 13 6 0 5.808555 0.000000 6.516614 14 6 0 5.378999 0.000000 7.967588 15 1 0 6.261457 0.000000 8.611440 16 1 0 4.785421 0.885729 8.201488 17 1 0 4.785421 -0.885729 8.201488 18 1 0 6.401056 -0.881175 6.264632 19 1 0 6.401056 0.881175 6.264632 20 8 0 5.906532 0.000000 3.860335 21 1 0 4.566252 0.000000 1.737888 22 1 0 2.518876 0.000000 0.365778 23 1 0 -1.046601 0.000000 -0.295803 24 1 0 0.489870 0.893698 -0.396750 25 1 0 0.489870 -0.893698 -0.396750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422572 0.000000 3 C 2.392306 1.358360 0.000000 4 C 2.833810 2.438717 1.397336 0.000000 5 C 4.220947 3.679963 2.406177 1.388471 0.000000 6 C 5.047883 4.152822 2.797309 2.423309 1.393517 7 C 4.800894 3.611986 2.410383 2.788051 2.405923 8 C 3.648449 2.335723 1.399876 2.419809 2.775881 9 H 3.943543 2.522451 2.140664 3.391653 3.858341 10 H 5.750144 4.471064 3.390190 3.869400 3.386272 11 C 6.493372 5.636020 4.279821 3.761426 2.470575 12 O 7.335954 6.293686 4.987946 4.783442 3.636316 13 C 8.729580 7.725838 6.406913 6.090427 4.839476 14 C 9.613328 8.471768 7.229344 7.156118 6.024526 15 H 10.647194 9.533397 8.272578 8.123667 6.931675 16 H 9.536728 8.344967 7.158282 7.208530 6.169202 17 H 9.536728 8.344967 7.158282 7.208530 6.169202 18 H 8.999756 8.074375 6.743268 6.302461 5.006726 19 H 8.999756 8.074375 6.743268 6.302461 5.006726 20 O 7.056154 6.389820 5.041687 4.227014 2.838986 21 H 4.885787 4.577126 3.391182 2.147900 1.082442 22 H 2.545296 2.731584 2.163377 1.080665 2.137797 23 H 1.087600 2.012011 3.260038 3.895106 5.275575 24 H 1.093654 2.085330 2.719838 2.825371 4.153051 25 H 1.093654 2.085330 2.719838 2.825371 4.153051 6 7 8 9 10 6 C 0.000000 7 C 1.401224 0.000000 8 C 2.416479 1.381013 0.000000 9 H 3.405336 2.151795 1.082667 0.000000 10 H 2.151348 1.081350 2.136159 2.480786 0.000000 11 C 1.483324 2.533416 3.793140 4.681659 2.756370 12 O 2.360162 2.764186 4.145108 4.804228 2.430527 13 C 3.694972 4.209297 5.590306 6.222788 3.791843 14 C 4.736513 4.859895 6.192543 6.604609 4.134328 15 H 5.701160 5.924898 7.269556 7.696680 5.224645 16 H 4.845067 4.782993 6.048617 6.362480 3.971525 17 H 4.845067 4.782993 6.048617 6.362480 3.971525 18 H 4.009217 4.684083 6.038580 6.732663 4.383780 19 H 4.009217 4.684083 6.038580 6.732663 4.383780 20 O 2.387491 3.648413 4.802372 5.763246 3.964630 21 H 2.134776 3.381909 3.858228 4.940748 4.273464 22 H 3.394880 3.868614 3.407041 4.292130 4.949950 23 H 6.015957 5.612252 4.346538 4.400793 6.482501 24 H 5.106593 5.036683 4.020619 4.442273 6.025007 25 H 5.106593 5.036683 4.020619 4.442273 6.025007 11 12 13 14 15 11 C 0.000000 12 O 1.351827 0.000000 13 C 2.372452 1.445622 0.000000 14 C 3.646530 2.389509 1.513223 0.000000 15 H 4.487633 3.342134 2.143225 1.092372 0.000000 16 H 3.936157 2.655271 2.161046 1.091586 1.769536 17 H 3.936157 2.655271 2.161046 1.091586 1.769536 18 H 2.631303 2.070860 1.091340 2.172816 2.510670 19 H 2.631303 2.070860 1.091340 2.172816 2.510670 20 O 1.211156 2.252530 2.658085 4.140992 4.764343 21 H 2.639372 3.966646 4.937564 6.282493 7.079508 22 H 4.608258 5.734439 6.975297 8.122057 9.055266 23 H 7.482655 8.247983 9.664481 10.467662 11.521574 24 H 6.489674 7.417501 8.768221 9.729564 10.735799 25 H 6.489674 7.417501 8.768221 9.729564 10.735799 16 17 18 19 20 16 H 0.000000 17 H 1.771458 0.000000 18 H 3.079551 2.522243 0.000000 19 H 2.522243 3.079551 1.762350 0.000000 20 O 4.570231 4.570231 2.608001 2.608001 0.000000 21 H 6.527685 6.527685 4.963304 4.963304 2.510205 22 H 8.204882 8.204882 7.116479 7.116479 4.867046 23 H 10.344126 10.344126 9.964104 9.964104 8.100589 24 H 9.611530 9.774856 9.081096 8.905969 6.947064 25 H 9.774856 9.611530 8.905969 9.081096 6.947064 21 22 23 24 25 21 H 0.000000 22 H 2.464637 0.000000 23 H 5.969926 3.626337 0.000000 24 H 4.687458 2.344570 1.780346 0.000000 25 H 4.687458 2.344570 1.780346 1.787396 0.000000 Stoichiometry C10H12O3 Framework group CS[SG(C10H6O3),X(H6)] Deg. of freedom 44 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 -4.045882 -2.639300 0.000000 2 8 0 -2.636093 -2.829583 0.000000 3 6 0 -1.830802 -1.735669 0.000000 4 6 0 -2.289204 -0.415663 0.000000 5 6 0 -1.371460 0.626257 0.000000 6 6 0 0.000000 0.379302 0.000000 7 6 0 0.447444 -0.948562 0.000000 8 6 0 -0.454961 -1.993962 0.000000 9 1 0 -0.121137 -3.023879 0.000000 10 1 0 1.509108 -1.153959 0.000000 11 6 0 0.924085 1.539611 0.000000 12 8 0 2.224121 1.169017 0.000000 13 6 0 3.189122 2.245398 0.000000 14 6 0 4.569600 1.625621 0.000000 15 1 0 5.325703 2.414027 0.000000 16 1 0 4.722001 1.006091 0.885729 17 1 0 4.722001 1.006091 -0.885729 18 1 0 3.018657 2.866281 -0.881175 19 1 0 3.018657 2.866281 0.881175 20 8 0 0.569818 2.697798 0.000000 21 1 0 -1.712831 1.653460 0.000000 22 1 0 -3.346467 -0.191986 0.000000 23 1 0 -4.479020 -3.636930 0.000000 24 1 0 -4.373542 -2.100763 0.893698 25 1 0 -4.373542 -2.100763 -0.893698 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5494799 0.3330234 0.2961905 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A' symmetry. There are 128 symmetry adapted cartesian basis functions of A" symmetry. There are 295 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 757.6583242981 Hartrees. NAtoms= 25 NActive= 25 NUniq= 22 SFac= 1.29D+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= 423 RedAO= T EigKep= 1.33D-06 NBF= 295 128 NBsUse= 422 1.00D-06 EigRej= 5.32D-07 NBFU= 294 128 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') (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") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (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) = -614.161989654 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 422 NBasis= 423 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 422 NOA= 48 NOB= 48 NVA= 374 NVB= 374 **** Warning!!: The largest alpha MO coefficient is 0.17465079D+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= 25 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= 5.98D-13 3.33D-08 XBig12= 2.23D+02 5.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.98D-13 3.33D-08 XBig12= 3.68D-01 1.46D-01. 3 vectors produced by pass 2 Test12= 5.98D-13 3.33D-08 XBig12= 9.18D-04 1.53D-02. 3 vectors produced by pass 3 Test12= 5.98D-13 3.33D-08 XBig12= 4.14D-06 8.25D-04. 3 vectors produced by pass 4 Test12= 5.98D-13 3.33D-08 XBig12= 1.30D-08 3.53D-05. 3 vectors produced by pass 5 Test12= 5.98D-13 3.33D-08 XBig12= 3.08D-11 2.02D-06. 2 vectors produced by pass 6 Test12= 5.98D-13 3.33D-08 XBig12= 9.22D-14 9.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 127.2928 Anisotropy = 73.9947 XX= 176.2504 YX= -7.6768 ZX= -0.0000 XY= -3.0666 YY= 99.0766 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 106.5513 Eigenvalues: 98.7045 106.5513 176.6225 2 O Isotropic = 211.6465 Anisotropy = 92.0588 XX= 123.3254 YX= 21.5509 ZX= -0.0000 XY= 62.2626 YY= 238.5951 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 273.0190 Eigenvalues: 109.7005 252.2200 273.0190 3 C Isotropic = 12.7365 Anisotropy = 144.8476 XX= -34.5585 YX= -32.9277 ZX= -0.0000 XY= -38.2838 YY= -36.5335 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 109.3016 Eigenvalues: -71.1655 0.0735 109.3016 4 C Isotropic = 71.8298 Anisotropy = 156.5339 XX= -11.2635 YX= 28.0876 ZX= -0.0000 XY= 11.2329 YY= 50.5673 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 176.1857 Eigenvalues: -16.9854 56.2891 176.1857 5 C Isotropic = 44.3685 Anisotropy = 194.9292 XX= 13.4995 YX= 26.7828 ZX= 0.0000 XY= 31.4692 YY= -54.7153 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 174.3213 Eigenvalues: -65.4592 24.2433 174.3213 6 C Isotropic = 55.0142 Anisotropy = 152.6632 XX= 13.8461 YX= -39.0931 ZX= -0.0000 XY= -33.1009 YY= -5.5933 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 156.7897 Eigenvalues: -33.2563 41.5091 156.7897 7 C Isotropic = 47.0138 Anisotropy = 187.9643 XX= -51.9388 YX= 25.2408 ZX= -0.0000 XY= 13.2074 YY= 20.6568 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 172.3233 Eigenvalues: -56.7152 25.4333 172.3233 8 C Isotropic = 62.2136 Anisotropy = 146.1739 XX= 43.1604 YX= 25.8222 ZX= -0.0000 XY= 25.3889 YY= -16.1824 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 159.6629 Eigenvalues: -25.7033 52.6813 159.6629 9 H Isotropic = 24.8011 Anisotropy = 6.5722 XX= 28.6273 YX= 1.4381 ZX= -0.0000 XY= 1.7244 YY= 24.6796 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.0964 Eigenvalues: 21.0964 24.1244 29.1826 10 H Isotropic = 23.6439 Anisotropy = 8.9828 XX= 23.4454 YX= 3.4444 ZX= -0.0000 XY= 2.2889 YY= 28.3043 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 19.1821 Eigenvalues: 19.1821 22.1172 29.6325 11 C Isotropic = 11.2178 Anisotropy = 80.2426 XX= -72.4578 YX= -48.2473 ZX= -0.0000 XY= -15.5752 YY= 41.3984 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 64.7129 Eigenvalues: -80.7918 49.7323 64.7129 12 O Isotropic = 117.9347 Anisotropy = 153.3487 XX= 207.2630 YX= -3.0683 ZX= -0.0000 XY= -112.2425 YY= -37.4348 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 183.9759 Eigenvalues: -50.3390 183.9759 220.1672 13 C Isotropic = 118.3627 Anisotropy = 58.7404 XX= 128.3681 YX= 33.4626 ZX= 0.0000 XY= 22.2155 YY= 130.9405 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 95.7796 Eigenvalues: 95.7796 101.7856 157.5230 14 C Isotropic = 168.0613 Anisotropy = 22.9264 XX= 181.9743 YX= -0.9762 ZX= -0.0000 XY= -8.2985 YY= 167.6635 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 154.5461 Eigenvalues: 154.5461 166.2922 183.3456 15 H Isotropic = 30.7398 Anisotropy = 9.5701 XX= 34.8295 YX= 4.0954 ZX= 0.0000 XY= 3.5865 YY= 30.6785 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.7114 Eigenvalues: 26.7114 28.3881 37.1198 16 H Isotropic = 30.4877 Anisotropy = 7.5932 XX= 30.3864 YX= -2.1021 ZX= 2.2896 XY= -1.3392 YY= 29.8464 ZY= -3.6094 XZ= 2.2838 YZ= -3.1040 ZZ= 31.2304 Eigenvalues: 27.1052 28.8081 35.5499 17 H Isotropic = 30.4877 Anisotropy = 7.5932 XX= 30.3864 YX= -2.1021 ZX= -2.2896 XY= -1.3392 YY= 29.8464 ZY= 3.6094 XZ= -2.2838 YZ= 3.1040 ZZ= 31.2304 Eigenvalues: 27.1052 28.8081 35.5499 18 H Isotropic = 27.6929 Anisotropy = 5.7445 XX= 28.8551 YX= 1.4348 ZX= -0.4834 XY= 0.1466 YY= 28.5938 ZY= -3.8788 XZ= -0.3015 YZ= -3.8186 ZZ= 25.6298 Eigenvalues: 22.9849 28.5712 31.5225 19 H Isotropic = 27.6929 Anisotropy = 5.7445 XX= 28.8551 YX= 1.4348 ZX= 0.4834 XY= 0.1466 YY= 28.5938 ZY= 3.8788 XZ= 0.3015 YZ= 3.8186 ZZ= 25.6298 Eigenvalues: 22.9849 28.5712 31.5225 20 O Isotropic = -62.0694 Anisotropy = 578.3935 XX= -230.2990 YX= 42.1233 ZX= 0.0000 XY= 62.1711 YY= -279.4355 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 323.5262 Eigenvalues: -312.5121 -197.2223 323.5262 21 H Isotropic = 23.3454 Anisotropy = 8.2357 XX= 27.4225 YX= 2.5702 ZX= -0.0000 XY= 3.0357 YY= 23.2773 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 19.3365 Eigenvalues: 19.3365 21.8639 28.8359 22 H Isotropic = 25.0134 Anisotropy = 7.9180 XX= 24.4299 YX= 2.0595 ZX= -0.0000 XY= 1.4824 YY= 29.7571 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 20.8532 Eigenvalues: 20.8532 23.8949 30.2921 23 H Isotropic = 27.9270 Anisotropy = 7.8969 XX= 31.3243 YX= 3.9881 ZX= -0.0000 XY= 1.7824 YY= 28.7336 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 23.7232 Eigenvalues: 23.7232 26.8663 33.1916 24 H Isotropic = 28.1975 Anisotropy = 7.9262 XX= 31.1253 YX= -1.8627 ZX= -3.9753 XY= 0.1759 YY= 26.4161 ZY= 0.8555 XZ= -3.4674 YZ= 0.3507 ZZ= 27.0512 Eigenvalues: 24.8404 26.2705 33.4817 25 H Isotropic = 28.1975 Anisotropy = 7.9262 XX= 31.1253 YX= -1.8627 ZX= 3.9753 XY= 0.1759 YY= 26.4161 ZY= -0.8555 XZ= 3.4674 YZ= -0.3507 ZZ= 27.0512 Eigenvalues: 24.8404 26.2705 33.4817 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') (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') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (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 -- -19.16986 -19.16429 -19.10350 -10.29672 -10.24900 Alpha occ. eigenvalues -- -10.23510 -10.22735 -10.18638 -10.18608 -10.18490 Alpha occ. eigenvalues -- -10.18265 -10.17876 -10.16970 -1.10345 -1.08438 Alpha occ. eigenvalues -- -1.01550 -0.87068 -0.79128 -0.77148 -0.76046 Alpha occ. eigenvalues -- -0.71884 -0.66044 -0.62332 -0.61227 -0.57176 Alpha occ. eigenvalues -- -0.55288 -0.52701 -0.49783 -0.49547 -0.48483 Alpha occ. eigenvalues -- -0.46910 -0.45954 -0.43780 -0.43073 -0.42992 Alpha occ. eigenvalues -- -0.42210 -0.40302 -0.39319 -0.38949 -0.37485 Alpha occ. eigenvalues -- -0.36789 -0.35621 -0.34124 -0.33331 -0.30563 Alpha occ. eigenvalues -- -0.27872 -0.26905 -0.23902 Alpha virt. eigenvalues -- -0.04606 -0.02250 -0.00226 0.00633 0.01930 Alpha virt. eigenvalues -- 0.02371 0.02898 0.03439 0.03862 0.04279 Alpha virt. eigenvalues -- 0.04622 0.05290 0.05440 0.06684 0.07081 Alpha virt. eigenvalues -- 0.07242 0.07914 0.08578 0.08985 0.09132 Alpha virt. eigenvalues -- 0.09784 0.11258 0.11562 0.12466 0.12812 Alpha virt. eigenvalues -- 0.13299 0.13886 0.14412 0.14525 0.14652 Alpha virt. eigenvalues -- 0.15168 0.16198 0.16342 0.16625 0.17152 Alpha virt. eigenvalues -- 0.17497 0.18328 0.19251 0.19501 0.19671 Alpha virt. eigenvalues -- 0.20726 0.20785 0.21036 0.21389 0.21667 Alpha virt. eigenvalues -- 0.21941 0.22145 0.22364 0.22853 0.23431 Alpha virt. eigenvalues -- 0.24760 0.25465 0.25829 0.26327 0.26810 Alpha virt. eigenvalues -- 0.27015 0.27606 0.28014 0.29130 0.29466 Alpha virt. eigenvalues -- 0.29645 0.30626 0.31433 0.31645 0.31919 Alpha virt. eigenvalues -- 0.32552 0.33268 0.34625 0.34913 0.36024 Alpha virt. eigenvalues -- 0.37256 0.37827 0.38801 0.39718 0.40089 Alpha virt. eigenvalues -- 0.41773 0.42899 0.44653 0.45583 0.47425 Alpha virt. eigenvalues -- 0.47632 0.48087 0.49668 0.50009 0.50726 Alpha virt. eigenvalues -- 0.51229 0.52028 0.52426 0.52662 0.54082 Alpha virt. eigenvalues -- 0.54257 0.55872 0.56161 0.57324 0.58006 Alpha virt. eigenvalues -- 0.58567 0.58675 0.59685 0.59694 0.60354 Alpha virt. eigenvalues -- 0.61915 0.62105 0.63104 0.63329 0.64345 Alpha virt. eigenvalues -- 0.65176 0.66205 0.66644 0.67622 0.67961 Alpha virt. eigenvalues -- 0.69561 0.69905 0.70032 0.70847 0.72166 Alpha virt. eigenvalues -- 0.72562 0.73001 0.73304 0.74703 0.75868 Alpha virt. eigenvalues -- 0.76413 0.78491 0.79341 0.81889 0.82264 Alpha virt. eigenvalues -- 0.82966 0.83100 0.84008 0.84609 0.85182 Alpha virt. eigenvalues -- 0.86269 0.86623 0.88831 0.89483 0.90697 Alpha virt. eigenvalues -- 0.92345 0.93025 0.94228 0.94464 0.96812 Alpha virt. eigenvalues -- 0.97907 0.99948 1.01132 1.01729 1.04507 Alpha virt. eigenvalues -- 1.04770 1.06242 1.07408 1.10183 1.12604 Alpha virt. eigenvalues -- 1.12871 1.13494 1.14501 1.14864 1.15581 Alpha virt. eigenvalues -- 1.17049 1.17574 1.18716 1.20485 1.20538 Alpha virt. eigenvalues -- 1.21747 1.22140 1.24371 1.24961 1.25500 Alpha virt. eigenvalues -- 1.27033 1.27152 1.29441 1.32549 1.33917 Alpha virt. eigenvalues -- 1.34681 1.34901 1.35941 1.37142 1.39345 Alpha virt. eigenvalues -- 1.39993 1.40641 1.42710 1.45179 1.46372 Alpha virt. eigenvalues -- 1.47886 1.50516 1.51842 1.53577 1.55736 Alpha virt. eigenvalues -- 1.55911 1.58132 1.59007 1.60658 1.65303 Alpha virt. eigenvalues -- 1.65347 1.66194 1.70657 1.71852 1.72804 Alpha virt. eigenvalues -- 1.74512 1.76047 1.77117 1.77819 1.77992 Alpha virt. eigenvalues -- 1.80224 1.83510 1.84178 1.85546 1.86685 Alpha virt. eigenvalues -- 1.88188 1.92136 1.93533 1.95870 1.98050 Alpha virt. eigenvalues -- 1.98606 2.04499 2.07476 2.13524 2.13776 Alpha virt. eigenvalues -- 2.14712 2.15757 2.18593 2.20986 2.21203 Alpha virt. eigenvalues -- 2.21674 2.22736 2.23384 2.28243 2.29922 Alpha virt. eigenvalues -- 2.31477 2.32333 2.35730 2.36828 2.38266 Alpha virt. eigenvalues -- 2.38576 2.38924 2.42744 2.47280 2.49192 Alpha virt. eigenvalues -- 2.49812 2.53954 2.57827 2.60630 2.62024 Alpha virt. eigenvalues -- 2.63365 2.64802 2.66135 2.66553 2.68267 Alpha virt. eigenvalues -- 2.69851 2.73285 2.73475 2.75802 2.76959 Alpha virt. eigenvalues -- 2.78740 2.79077 2.80925 2.81371 2.83199 Alpha virt. eigenvalues -- 2.84305 2.87783 2.90192 2.91179 2.94820 Alpha virt. eigenvalues -- 2.96677 3.04238 3.07242 3.07541 3.09801 Alpha virt. eigenvalues -- 3.10945 3.11003 3.13546 3.16548 3.18468 Alpha virt. eigenvalues -- 3.19665 3.21486 3.23374 3.23961 3.27302 Alpha virt. eigenvalues -- 3.27374 3.30161 3.30294 3.32807 3.33473 Alpha virt. eigenvalues -- 3.34555 3.35413 3.37375 3.37833 3.40263 Alpha virt. eigenvalues -- 3.40368 3.40950 3.42202 3.42633 3.44060 Alpha virt. eigenvalues -- 3.45304 3.47857 3.48787 3.52698 3.53014 Alpha virt. eigenvalues -- 3.55347 3.56632 3.57037 3.58342 3.59178 Alpha virt. eigenvalues -- 3.60923 3.61384 3.62614 3.64782 3.64935 Alpha virt. eigenvalues -- 3.68872 3.71088 3.73358 3.75089 3.77762 Alpha virt. eigenvalues -- 3.79757 3.82256 3.84576 3.88407 3.92560 Alpha virt. eigenvalues -- 3.94539 3.94752 3.97374 4.00158 4.03662 Alpha virt. eigenvalues -- 4.07639 4.09532 4.13340 4.16044 4.18069 Alpha virt. eigenvalues -- 4.19607 4.20539 4.22806 4.23574 4.26076 Alpha virt. eigenvalues -- 4.45891 4.50623 4.55465 4.66633 4.81690 Alpha virt. eigenvalues -- 4.88127 5.00764 5.02718 5.08200 5.27208 Alpha virt. eigenvalues -- 5.34806 5.46370 5.49823 5.85984 5.91088 Alpha virt. eigenvalues -- 6.13990 6.78329 6.91886 6.94888 6.97252 Alpha virt. eigenvalues -- 7.01967 7.02740 7.06525 7.07952 7.12804 Alpha virt. eigenvalues -- 7.24532 7.29706 7.44088 7.48549 7.50954 Alpha virt. eigenvalues -- 7.54502 23.73593 23.92614 23.97933 23.99304 Alpha virt. eigenvalues -- 24.03187 24.03985 24.08746 24.16476 24.19143 Alpha virt. eigenvalues -- 24.24722 50.02400 50.04254 50.08343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.879091 0.204299 -0.035994 -0.235912 -0.025343 -0.033156 2 O 0.204299 8.418498 0.501477 0.056785 0.079670 -0.058068 3 C -0.035994 0.501477 6.705105 -0.098180 0.057447 -0.877161 4 C -0.235912 0.056785 -0.098180 7.829917 -0.890758 -0.872887 5 C -0.025343 0.079670 0.057447 -0.890758 7.697915 1.675850 6 C -0.033156 -0.058068 -0.877161 -0.872887 1.675850 8.461541 7 C 0.078225 0.064381 0.955193 -1.352752 0.684635 -0.878258 8 C 0.104405 -0.699796 -0.910581 0.206714 -1.690471 0.353356 9 H -0.001180 0.006550 -0.050393 0.033782 -0.006982 0.014336 10 H 0.000044 -0.000681 0.025933 -0.008548 0.009504 -0.060305 11 C -0.004043 -0.003914 -0.317452 0.955084 -1.435166 -1.847776 12 O 0.000091 0.000001 0.026796 -0.030884 -0.118798 -0.271206 13 C 0.000148 0.000039 0.004370 0.014598 -0.085699 -0.274482 14 C -0.000028 -0.000010 0.001599 0.002728 0.006855 -0.091549 15 H -0.000000 0.000000 -0.000043 0.000018 0.000244 0.002336 16 H 0.000000 -0.000000 0.000195 -0.000162 0.000096 0.006991 17 H 0.000000 -0.000000 0.000195 -0.000162 0.000096 0.006991 18 H 0.000001 -0.000000 0.000451 -0.001628 -0.000876 0.032188 19 H 0.000001 -0.000000 0.000451 -0.001628 -0.000876 0.032188 20 O 0.000126 -0.000012 0.006561 0.046276 -0.009846 -0.130969 21 H 0.001000 -0.000330 0.015768 -0.083958 0.425408 -0.033552 22 H -0.003177 -0.007738 -0.153002 0.440280 0.011364 0.047640 23 H 0.406213 -0.053397 0.026700 -0.014007 -0.004370 -0.000116 24 H 0.415322 -0.030799 -0.050847 0.027995 0.015714 0.001043 25 H 0.415322 -0.030799 -0.050847 0.027995 0.015714 0.001043 7 8 9 10 11 12 1 C 0.078225 0.104405 -0.001180 0.000044 -0.004043 0.000091 2 O 0.064381 -0.699796 0.006550 -0.000681 -0.003914 0.000001 3 C 0.955193 -0.910581 -0.050393 0.025933 -0.317452 0.026796 4 C -1.352752 0.206714 0.033782 -0.008548 0.955084 -0.030884 5 C 0.684635 -1.690471 -0.006982 0.009504 -1.435166 -0.118798 6 C -0.878258 0.353356 0.014336 -0.060305 -1.847776 -0.271206 7 C 10.364441 -3.947416 -0.111960 0.467875 -0.127508 0.212563 8 C -3.947416 11.669105 0.456158 -0.076650 0.586418 0.082213 9 H -0.111960 0.456158 0.565032 -0.005916 0.007467 0.000011 10 H 0.467875 -0.076650 -0.005916 0.552640 -0.021052 0.002893 11 C -0.127508 0.586418 0.007467 -0.021052 7.121206 0.104836 12 O 0.212563 0.082213 0.000011 0.002893 0.104836 8.533572 13 C 0.073505 -0.011340 0.000236 0.000261 -0.043220 0.203825 14 C 0.026190 0.003878 -0.000020 0.000522 0.123922 -0.085899 15 H -0.001736 0.000145 -0.000000 -0.000012 0.006260 0.011303 16 H -0.000874 -0.001128 0.000000 0.000048 -0.009350 -0.000251 17 H -0.000874 -0.001128 0.000000 0.000048 -0.009350 -0.000251 18 H -0.002698 -0.002121 0.000000 -0.000044 -0.024718 -0.041195 19 H -0.002698 -0.002121 0.000000 -0.000044 -0.024718 -0.041195 20 O -0.021300 0.022146 -0.000013 0.000045 0.420956 -0.103320 21 H 0.051898 -0.032146 0.000104 -0.000440 -0.009428 0.001000 22 H -0.012639 0.007978 -0.000370 0.000097 0.009064 0.000049 23 H 0.000011 0.008233 -0.000062 -0.000000 0.000017 -0.000000 24 H -0.002833 -0.000706 0.000102 -0.000002 -0.000168 0.000000 25 H -0.002833 -0.000706 0.000102 -0.000002 -0.000168 0.000000 13 14 15 16 17 18 1 C 0.000148 -0.000028 -0.000000 0.000000 0.000000 0.000001 2 O 0.000039 -0.000010 0.000000 -0.000000 -0.000000 -0.000000 3 C 0.004370 0.001599 -0.000043 0.000195 0.000195 0.000451 4 C 0.014598 0.002728 0.000018 -0.000162 -0.000162 -0.001628 5 C -0.085699 0.006855 0.000244 0.000096 0.000096 -0.000876 6 C -0.274482 -0.091549 0.002336 0.006991 0.006991 0.032188 7 C 0.073505 0.026190 -0.001736 -0.000874 -0.000874 -0.002698 8 C -0.011340 0.003878 0.000145 -0.001128 -0.001128 -0.002121 9 H 0.000236 -0.000020 -0.000000 0.000000 0.000000 0.000000 10 H 0.000261 0.000522 -0.000012 0.000048 0.000048 -0.000044 11 C -0.043220 0.123922 0.006260 -0.009350 -0.009350 -0.024718 12 O 0.203825 -0.085899 0.011303 -0.000251 -0.000251 -0.041195 13 C 5.206120 0.066485 -0.050535 -0.035270 -0.035270 0.430445 14 C 0.066485 5.271772 0.409734 0.418974 0.418974 -0.039050 15 H -0.050535 0.409734 0.554857 -0.027085 -0.027085 -0.003400 16 H -0.035270 0.418974 -0.027085 0.557606 -0.033692 0.006889 17 H -0.035270 0.418974 -0.027085 -0.033692 0.557606 -0.007581 18 H 0.430445 -0.039050 -0.003400 0.006889 -0.007581 0.566781 19 H 0.430445 -0.039050 -0.003400 -0.007581 0.006889 -0.042764 20 O -0.052807 0.009553 0.000510 -0.000197 -0.000197 -0.001596 21 H 0.001774 -0.000268 -0.000000 0.000000 0.000000 0.000006 22 H 0.000039 0.000002 -0.000000 0.000000 0.000000 0.000000 23 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 24 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 25 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000001 0.000126 0.001000 -0.003177 0.406213 0.415322 2 O -0.000000 -0.000012 -0.000330 -0.007738 -0.053397 -0.030799 3 C 0.000451 0.006561 0.015768 -0.153002 0.026700 -0.050847 4 C -0.001628 0.046276 -0.083958 0.440280 -0.014007 0.027995 5 C -0.000876 -0.009846 0.425408 0.011364 -0.004370 0.015714 6 C 0.032188 -0.130969 -0.033552 0.047640 -0.000116 0.001043 7 C -0.002698 -0.021300 0.051898 -0.012639 0.000011 -0.002833 8 C -0.002121 0.022146 -0.032146 0.007978 0.008233 -0.000706 9 H 0.000000 -0.000013 0.000104 -0.000370 -0.000062 0.000102 10 H -0.000044 0.000045 -0.000440 0.000097 -0.000000 -0.000002 11 C -0.024718 0.420956 -0.009428 0.009064 0.000017 -0.000168 12 O -0.041195 -0.103320 0.001000 0.000049 -0.000000 0.000000 13 C 0.430445 -0.052807 0.001774 0.000039 -0.000000 0.000000 14 C -0.039050 0.009553 -0.000268 0.000002 0.000000 -0.000000 15 H -0.003400 0.000510 -0.000000 -0.000000 -0.000000 -0.000000 16 H -0.007581 -0.000197 0.000000 0.000000 -0.000000 0.000000 17 H 0.006889 -0.000197 0.000000 0.000000 -0.000000 -0.000000 18 H -0.042764 -0.001596 0.000006 0.000000 -0.000000 0.000000 19 H 0.566781 -0.001596 0.000006 0.000000 -0.000000 -0.000000 20 O -0.001596 8.283870 0.007973 0.000035 0.000000 -0.000000 21 H 0.000006 0.007973 0.539906 -0.005728 -0.000002 0.000039 22 H 0.000000 0.000035 -0.005728 0.579827 0.000275 -0.001371 23 H -0.000000 0.000000 -0.000002 0.000275 0.545662 -0.027440 24 H -0.000000 -0.000000 0.000039 -0.001371 -0.027440 0.566635 25 H 0.000000 -0.000000 0.000039 -0.001371 -0.027440 -0.049385 25 1 C 0.415322 2 O -0.030799 3 C -0.050847 4 C 0.027995 5 C 0.015714 6 C 0.001043 7 C -0.002833 8 C -0.000706 9 H 0.000102 10 H -0.000002 11 C -0.000168 12 O 0.000000 13 C 0.000000 14 C -0.000000 15 H -0.000000 16 H -0.000000 17 H 0.000000 18 H -0.000000 19 H 0.000000 20 O -0.000000 21 H 0.000039 22 H -0.001371 23 H -0.027440 24 H -0.049385 25 H 0.566635 Mulliken charges: 1 1 C -0.165455 2 O -0.446154 3 C 0.216261 4 C -0.050703 5 C -0.411325 6 C 0.793981 7 C -0.512537 8 C -0.124437 9 H 0.093016 10 H 0.113784 11 C 0.542800 12 O -0.486152 13 C 0.156334 14 C -0.505315 15 H 0.127890 16 H 0.124792 17 H 0.124792 18 H 0.130911 19 H 0.130911 20 O -0.476196 21 H 0.120929 22 H 0.088747 23 H 0.139723 24 H 0.136702 25 H 0.136702 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.247672 2 O -0.446154 3 C 0.216261 4 C 0.038044 5 C -0.290396 6 C 0.793981 7 C -0.398753 8 C -0.031421 11 C 0.542800 12 O -0.486152 13 C 0.418156 14 C -0.127841 20 O -0.476196 Electronic spatial extent (au): = 3623.7729 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6954 Y= -1.7898 Z= 0.0000 Tot= 1.9201 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.8442 YY= -82.0663 ZZ= -78.8572 XY= 7.5189 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.0784 YY= -10.1438 ZZ= -6.9346 XY= 7.5189 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.6189 YYY= -20.3249 ZZZ= -0.0000 XYY= 3.9910 XXY= -3.2801 XXZ= 0.0000 XZZ= 4.6011 YZZ= 5.0146 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2636.3156 YYYY= -1751.8527 ZZZZ= -105.3300 XXXY= -580.4875 XXXZ= -0.0000 YYYX= -764.5759 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -642.3480 XXZZ= -520.4114 YYZZ= -300.0556 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -267.2295 N-N= 7.576583242981D+02 E-N=-2.949374644188D+03 KE= 6.117193241848D+02 Symmetry A' KE= 5.860743740596D+02 Symmetry A" KE= 2.564495012514D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-311+G(2d,p)\C10H12O3\BESSELMAN\25-Dec -2021\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C10H12O3 ethyl 4-methoxycinnamate\\0,1\C\O,1,1.422572411\C,2,1.358359832,1,118.671982 9\C,3,1.397336449,2,124.4903913,1,0.,0\C,4,1.388470862,3,119.4749995,2 ,180.,0\C,5,1.393516706,4,121.166581,3,0.,0\C,6,1.401224404,5,118.8297 304,4,0.,0\C,7,1.381012652,6,120.5766798,5,0.,0\H,8,1.08266715,7,121.2 397817,6,180.,0\H,7,1.081350066,6,119.5715847,5,180.,0\C,6,1.48332415, 5,118.3265481,4,180.,0\O,11,1.351826954,6,112.6232587,5,180.,0\C,12,1. 445622084,11,115.9659675,6,180.,0\C,13,1.513222733,12,107.6988312,11,1 80.,0\H,14,1.092372347,13,109.6237223,12,180.,0\H,14,1.091585843,13,11 1.0892489,12,-60.4196237,0\H,14,1.091585843,13,111.0892489,12,60.41962 37,0\H,13,1.091339615,14,112.0558136,15,60.59597372,0\H,13,1.091339615 ,14,112.0558136,15,-60.59597372,0\O,11,1.211156438,6,124.4579158,5,0., 0\H,5,1.082442075,4,120.2424779,3,180.,0\H,4,1.080664819,3,121.0962402 ,8,180.,0\H,1,1.087599778,2,105.7819748,3,180.,0\H,1,1.0936541,2,111.2 706862,3,-61.27116351,0\H,1,1.0936541,2,111.2706862,3,61.27116351,0\\V ersion=ES64L-G16RevC.01\State=1-A'\HF=-614.1619897\RMSD=7.767e-09\Dipo le=-0.7344205,0.,-0.1769459\Quadrupole=-5.697502,-5.1557149,10.8532168 ,0.,8.0729515,0.\PG=CS [SG(C10H6O3),X(H6)]\\@ The archive entry for this job was punched. HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 0 hours 44 minutes 30.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 52.9 seconds. File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 15:19:15 2021.