Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/123665/Gau-1461881.inp" -scrdir="/scratch/webmo-1704971/123665/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1461882. 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-Mar-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR SCRF=(PCM,Solvent=chloroform) Geom=Connecti vity ---------------------------------------------------------------------- 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=1,70=2201,72=7,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 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; --------------------------------- C15H12O2 diketone C1 (chloroform) --------------------------------- 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 16 B20 17 A19 18 D18 0 H 21 B21 16 A20 17 D19 0 H 20 B22 21 A21 16 D20 0 H 19 B23 20 A22 21 D21 0 H 18 B24 19 A23 20 D22 0 H 17 B25 16 A24 21 D23 0 O 15 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.52825 B2 1.49399 B3 1.40064 B4 1.38645 B5 1.39413 B6 1.39135 B7 1.39935 B8 1.08204 B9 1.08304 B10 1.08345 B11 1.08319 B12 1.08205 B13 1.21713 B14 1.5228 B15 1.49156 B16 1.39896 B17 1.39004 B18 1.39121 B19 1.39428 B20 1.40069 B21 1.08204 B22 1.08325 B23 1.08349 B24 1.08307 B25 1.08201 B26 1.2185 B27 1.09233 B28 1.0921 A1 118.28168 A2 118.28957 A3 120.47862 A4 120.00109 A5 120.01151 A6 119.10753 A7 120.68581 A8 119.81081 A9 120.01553 A10 120.06218 A11 120.8163 A12 120.49033 A13 112.80533 A14 119.74926 A15 122.60915 A16 120.45101 A17 120.02691 A18 119.98426 A19 118.99339 A20 118.61757 A21 119.96052 A22 120.03172 A23 120.13787 A24 120.7537 A25 119.11505 A26 108.32513 A27 109.71218 D1 -178.6641 D2 -179.96336 D3 0.11284 D4 -0.00551 D5 -0.10623 D6 -179.71165 D7 -179.85167 D8 179.94152 D9 -179.96268 D10 -179.87718 D11 179.30103 D12 178.25014 D13 -80.39458 D14 0.45368 D15 -179.98887 D16 0.08376 D17 -0.1027 D18 0.00416 D19 179.78748 D20 179.96116 D21 179.9636 D22 179.82622 D23 -179.68656 D24 100.57488 D25 -63.24839 D26 53.39841 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 1.528247 3 6 0 1.315649 0.000000 2.236108 4 6 0 1.316001 -0.028754 3.636454 5 6 0 2.510966 -0.029225 4.339524 6 6 0 3.723829 0.001434 3.652773 7 6 0 3.735380 0.032393 2.261811 8 6 0 2.537991 0.030531 1.555570 9 1 0 2.567461 0.057821 0.474275 10 1 0 4.676342 0.058568 1.726207 11 1 0 4.657763 0.002030 4.201974 12 1 0 2.501007 -0.052728 5.422413 13 1 0 0.367125 -0.050354 4.156068 14 8 0 -1.048741 0.012795 2.145810 15 6 0 -1.403106 -0.042865 -0.590240 16 6 0 -2.129778 -1.342487 -0.677921 17 6 0 -1.578206 -2.546546 -0.227265 18 6 0 -2.295662 -3.732586 -0.331117 19 6 0 -3.570662 -3.728490 -0.887724 20 6 0 -4.129870 -2.533875 -1.339601 21 6 0 -3.415007 -1.350828 -1.234750 22 1 0 -3.837109 -0.415569 -1.578157 23 1 0 -5.123385 -2.529169 -1.771281 24 1 0 -4.129065 -4.653456 -0.968821 25 1 0 -1.859993 -4.658677 0.023268 26 1 0 -0.589785 -2.572121 0.212195 27 8 0 -1.905650 0.988725 -1.000132 28 1 0 0.466748 0.925946 -0.343437 29 1 0 0.613003 -0.825361 -0.368360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528247 0.000000 3 C 2.594439 1.493988 0.000000 4 C 3.867361 2.485402 1.400641 0.000000 5 C 5.013708 3.769494 2.419502 1.386452 0.000000 6 C 5.216287 4.287250 2.793970 2.408072 1.394132 7 C 4.366910 3.806866 2.420084 2.783303 2.412442 8 C 2.976933 2.538321 1.399351 2.413887 2.784726 9 H 2.611539 2.775979 2.162044 3.401915 3.866642 10 H 4.985117 4.680896 3.399659 3.866336 3.394994 11 H 6.273065 5.370622 3.877416 3.389415 2.151426 12 H 5.971631 4.628428 3.400057 2.143470 1.083190 13 H 4.172555 2.653820 2.142074 1.082050 2.151780 14 O 2.388414 1.217130 2.366148 2.795666 4.181585 15 C 1.522803 2.541364 3.921953 5.025802 6.294658 16 C 2.607259 3.347447 4.707951 5.675660 6.959591 17 C 3.004543 3.472384 4.574659 5.444633 6.626748 18 C 4.394530 4.760199 5.793480 6.519517 7.657247 19 C 5.238255 5.699840 6.894636 7.618117 8.831471 20 C 5.027016 5.630356 6.989987 7.790653 9.089909 21 C 3.874483 4.595776 6.020856 6.918016 8.242349 22 H 4.169734 4.954376 6.424347 7.341412 8.687132 23 H 5.981907 6.597928 7.994813 8.772763 10.093313 24 H 6.296224 6.703669 7.846728 8.499715 9.677398 25 H 5.016312 5.237156 6.056784 6.676693 7.692020 26 H 2.647391 2.948838 3.787177 4.671861 5.754635 27 O 2.368405 3.316893 4.672002 5.736918 7.003902 28 H 1.092327 2.139727 2.869158 4.179978 5.198202 29 H 1.092100 2.157339 2.821026 4.143347 5.138119 6 7 8 9 10 6 C 0.000000 7 C 1.391355 0.000000 8 C 2.409423 1.390151 0.000000 9 H 3.382782 2.135408 1.082041 0.000000 10 H 2.149930 1.083035 2.145332 2.452491 0.000000 11 H 1.083446 2.148475 3.390826 4.274133 2.476482 12 H 2.151709 3.394161 3.867916 4.949819 4.290268 13 H 3.394621 3.865256 3.388479 4.290546 4.948276 14 O 5.004846 4.785567 3.635016 3.984090 5.740621 15 C 6.655118 5.877406 4.487999 4.112024 6.506605 16 C 7.404441 6.703163 5.353665 5.035124 7.352962 17 C 7.046877 6.409416 5.173287 4.945851 7.051386 18 C 8.127026 7.567814 6.409745 6.218184 8.198431 19 C 9.366858 8.800117 7.577306 7.339465 9.443914 20 C 9.645320 9.023196 7.708344 7.406841 9.678291 21 C 8.756681 8.078816 6.718052 6.379262 8.730612 22 H 9.203494 8.502271 7.117665 6.742039 9.144533 23 H 10.681644 10.065046 8.735942 8.419273 10.722102 24 H 10.232061 9.707917 8.530060 8.313971 10.344155 25 H 8.128284 7.637107 6.609000 6.484683 8.238694 26 H 6.088352 5.448988 4.285025 4.117461 6.078228 27 O 7.369891 6.586050 5.214949 4.800956 7.184757 28 H 5.237652 4.274308 2.949245 2.415635 4.770373 29 H 5.150761 4.171664 2.853005 2.304334 4.656100 11 12 13 14 15 11 H 0.000000 12 H 2.478722 0.000000 13 H 4.291203 2.481349 0.000000 14 O 6.065650 4.831266 2.459634 0.000000 15 C 7.726673 7.168975 5.065690 2.759464 0.000000 16 C 8.467102 7.766706 5.592099 3.313440 1.491562 17 C 8.062301 7.401214 5.406375 3.530162 2.535908 18 C 9.101999 8.345807 6.386242 4.660242 3.804975 19 C 10.369608 9.497064 7.380696 5.436876 4.286096 20 C 10.694035 9.790274 7.522847 5.303488 3.768543 21 C 9.826383 9.000117 6.712426 4.345902 2.484734 22 H 10.283343 9.450468 7.119712 4.671875 2.653160 23 H 11.737019 10.770950 8.451253 6.197411 4.627855 24 H 11.207989 10.294291 8.226102 6.400251 5.369518 25 H 9.036864 8.329697 6.578505 5.194801 4.678766 26 H 7.076818 6.560999 4.777982 3.260566 2.775343 27 O 8.432904 7.858266 5.729886 3.403481 1.218498 28 H 6.251319 6.192015 4.605283 3.053997 2.120345 29 H 6.158946 6.139591 4.596906 3.128090 2.173988 16 17 18 19 20 16 C 0.000000 17 C 1.398957 0.000000 18 C 2.420818 1.390043 0.000000 19 C 2.795205 2.408958 1.391205 0.000000 20 C 2.420248 2.783603 2.412108 1.394278 0.000000 21 C 1.400694 2.412179 2.782490 2.407889 1.386226 22 H 2.141164 3.386535 3.864423 3.394574 2.151706 23 H 3.400785 3.866857 3.393862 2.151742 1.083255 24 H 3.878696 3.390554 2.148496 1.083491 2.151767 25 H 3.400230 2.145522 1.083070 2.149777 3.394781 26 H 2.162378 1.082014 2.133514 3.381218 3.865454 27 O 2.364023 3.633550 4.784398 5.003700 4.179845 28 H 3.464046 4.031567 5.415993 6.185523 5.838802 29 H 2.808218 2.789943 4.112624 5.118686 5.133924 21 22 23 24 25 21 C 0.000000 22 H 1.082039 0.000000 23 H 2.143574 2.481755 0.000000 24 H 3.389387 4.291412 2.478953 0.000000 25 H 3.865558 4.947475 4.290098 2.476480 0.000000 26 H 3.401041 4.289660 4.948692 4.272383 2.450069 27 O 2.794050 2.456967 4.829500 6.064549 5.739562 28 H 4.587609 4.674118 6.725039 7.255503 6.061040 29 H 4.153506 4.629798 6.146324 6.123893 4.578579 26 27 28 29 26 H 0.000000 27 O 3.985079 0.000000 28 H 3.696141 2.462409 0.000000 29 H 2.198844 3.167594 1.757580 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064221 1.099471 -0.626983 2 6 0 0.899560 0.458705 0.480792 3 6 0 2.310266 0.075808 0.172085 4 6 0 3.067073 -0.537391 1.178576 5 6 0 4.381102 -0.910807 0.941644 6 6 0 4.959013 -0.674480 -0.304860 7 6 0 4.217279 -0.063998 -1.311344 8 6 0 2.898909 0.308794 -1.075873 9 1 0 2.339248 0.784944 -1.870149 10 1 0 4.664837 0.122691 -2.279747 11 1 0 5.986143 -0.965332 -0.489965 12 1 0 4.957989 -1.385473 1.725987 13 1 0 2.606032 -0.712715 2.141662 14 8 0 0.424987 0.279993 1.587249 15 6 0 -1.363509 1.399961 -0.190839 16 6 0 -2.378930 0.307481 -0.178021 17 6 0 -2.075854 -1.007837 -0.545667 18 6 0 -3.057808 -1.991291 -0.517332 19 6 0 -4.352939 -1.670764 -0.123187 20 6 0 -4.665547 -0.362986 0.245600 21 6 0 -3.685990 0.617509 0.218740 22 1 0 -3.912846 1.635990 0.505169 23 1 0 -5.673163 -0.112708 0.554650 24 1 0 -5.117925 -2.437768 -0.101868 25 1 0 -2.811558 -3.006961 -0.801615 26 1 0 -1.074405 -1.279940 -0.851957 27 8 0 -1.659503 2.538809 0.125628 28 1 0 0.526137 2.051360 -0.898496 29 1 0 0.084573 0.466440 -1.516668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1604781 0.2197350 0.2061557 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1058.2606471203 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.19D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.81D-07 NBFU= 530 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16412763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2205 1640. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 1575 1473. Error on total polarization charges = 0.01579 SCF Done: E(RB3LYP) = -729.493732163 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 530 NBasis= 531 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 530 NOA= 59 NOB= 59 NVA= 471 NVB= 471 **** Warning!!: The largest alpha MO coefficient is 0.17437528D+03 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. 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= 9.26D-13 3.33D-08 XBig12= 1.74D+02 2.25D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 9.26D-13 3.33D-08 XBig12= 7.94D-01 3.55D-01. 3 vectors produced by pass 2 Test12= 9.26D-13 3.33D-08 XBig12= 6.38D-03 3.90D-02. 3 vectors produced by pass 3 Test12= 9.26D-13 3.33D-08 XBig12= 7.88D-05 3.23D-03. 3 vectors produced by pass 4 Test12= 9.26D-13 3.33D-08 XBig12= 3.09D-07 1.19D-04. 3 vectors produced by pass 5 Test12= 9.26D-13 3.33D-08 XBig12= 8.31D-10 5.23D-06. 3 vectors produced by pass 6 Test12= 9.26D-13 3.33D-08 XBig12= 2.70D-12 2.02D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 129.9180 Anisotropy = 40.5371 XX= 153.2989 YX= -9.5197 ZX= -1.4493 XY= -9.8185 YY= 123.3305 ZY= -0.8044 XZ= 9.3545 YZ= -13.6851 ZZ= 113.1246 Eigenvalues: 109.3425 123.4688 156.9427 2 C Isotropic = -21.7539 Anisotropy = 164.0619 XX= -81.7681 YX= 56.5901 ZX= 5.0710 XY= 59.8600 YY= 56.4127 ZY= 35.0982 XZ= -2.8504 YZ= 39.7012 ZZ= -39.9065 Eigenvalues: -105.4008 -47.4817 87.6206 3 C Isotropic = 42.0207 Anisotropy = 173.9494 XX= -25.5929 YX= 52.7301 ZX= 32.8325 XY= 55.7998 YY= 125.4052 ZY= 37.5951 XZ= 26.4564 YZ= 36.5296 ZZ= 26.2498 Eigenvalues: -47.5475 15.6226 157.9869 4 C Isotropic = 49.6385 Anisotropy = 200.9722 XX= 31.0023 YX= 36.9566 ZX= 45.7987 XY= 42.5434 YY= 148.3138 ZY= 58.5938 XZ= 36.0632 YZ= 62.4444 ZZ= -30.4005 Eigenvalues: -58.5817 23.8774 183.6200 5 C Isotropic = 49.3198 Anisotropy = 187.8836 XX= 22.3011 YX= 61.0629 ZX= -23.4841 XY= 61.3971 YY= 128.7104 ZY= 70.0709 XZ= -23.9744 YZ= 70.5859 ZZ= -3.0520 Eigenvalues: -62.0868 35.4707 174.5756 6 C Isotropic = 43.0261 Anisotropy = 196.6060 XX= -47.1239 YX= 66.2387 ZX= 29.8959 XY= 64.6005 YY= 138.4831 ZY= 37.6544 XZ= 31.8937 YZ= 36.7741 ZZ= 37.7191 Eigenvalues: -71.1722 26.1537 174.0968 7 C Isotropic = 49.8070 Anisotropy = 186.9672 XX= 32.7682 YX= 31.4254 ZX= 49.9293 XY= 30.9809 YY= 144.8490 ZY= 53.7717 XZ= 51.1846 YZ= 53.5176 ZZ= -28.1962 Eigenvalues: -62.1042 37.0733 174.4518 8 C Isotropic = 48.0049 Anisotropy = 187.3943 XX= 17.8197 YX= 62.4590 ZX= -24.7117 XY= 58.3323 YY= 128.3915 ZY= 68.8743 XZ= -8.2646 YZ= 64.7239 ZZ= -2.1965 Eigenvalues: -54.7432 25.8235 172.9344 9 H Isotropic = 23.5442 Anisotropy = 8.8181 XX= 27.6748 YX= -1.0604 ZX= -4.0017 XY= -1.3080 YY= 20.6302 ZY= 0.3073 XZ= -2.6852 YZ= -0.1055 ZZ= 22.3276 Eigenvalues: 20.1705 21.0392 29.4229 10 H Isotropic = 24.0574 Anisotropy = 5.6718 XX= 26.7437 YX= -2.1857 ZX= 0.5922 XY= -2.1463 YY= 22.0807 ZY= -1.1959 XZ= 0.7010 YZ= -1.1664 ZZ= 23.3477 Eigenvalues: 20.9039 23.4297 27.8386 11 H Isotropic = 23.9076 Anisotropy = 5.2982 XX= 23.1173 YX= -0.7073 ZX= 0.0676 XY= -0.7648 YY= 21.9962 ZY= -2.0325 XZ= 0.3289 YZ= -2.0800 ZZ= 26.6093 Eigenvalues: 21.0276 23.2554 27.4397 12 H Isotropic = 24.0390 Anisotropy = 5.4360 XX= 26.2148 YX= -1.0733 ZX= -2.1506 XY= -1.0438 YY= 21.2952 ZY= -0.6042 XZ= -1.9540 YZ= -0.5785 ZZ= 24.6069 Eigenvalues: 20.7694 23.6846 27.6630 13 H Isotropic = 23.3784 Anisotropy = 7.7306 XX= 27.0328 YX= -2.8642 ZX= 1.0824 XY= -2.7931 YY= 20.7691 ZY= -1.2675 XZ= 1.3973 YZ= -1.1401 ZZ= 22.3333 Eigenvalues: 19.4997 22.1034 28.5321 14 O Isotropic = -265.0456 Anisotropy = 949.0693 XX= -381.1105 YX= 169.1682 ZX= 272.3797 XY= 187.9041 YY= 238.2836 ZY= 213.4449 XZ= 233.2348 YZ= 235.6940 ZZ= -652.3099 Eigenvalues: -814.5681 -348.2359 367.6672 15 C Isotropic = -22.0816 Anisotropy = 169.3180 XX= -87.3974 YX= -25.8567 ZX= 39.5636 XY= -20.8007 YY= -54.2959 ZY= -26.8168 XZ= 41.2974 YZ= -21.8298 ZZ= 75.4486 Eigenvalues: -103.4669 -53.5749 90.7971 16 C Isotropic = 41.4622 Anisotropy = 178.2547 XX= -3.6335 YX= -41.0263 ZX= 32.2946 XY= -34.1448 YY= -17.7511 ZY= -29.7956 XZ= 33.1755 YZ= -28.7839 ZZ= 145.7713 Eigenvalues: -48.9508 13.0388 160.2987 17 C Isotropic = 47.0809 Anisotropy = 186.2836 XX= -35.1873 YX= 16.7169 ZX= 55.5422 XY= 2.3615 YY= 26.5920 ZY= -31.3372 XZ= 51.0469 YZ= -40.1297 ZZ= 149.8380 Eigenvalues: -53.9293 23.9020 171.2699 18 C Isotropic = 49.9382 Anisotropy = 185.9149 XX= 40.9525 YX= 14.5267 ZX= 36.5036 XY= 14.0046 YY= -44.8728 ZY= -51.4325 XZ= 35.9546 YZ= -50.8196 ZZ= 153.7349 Eigenvalues: -62.3354 38.2686 173.8815 19 C Isotropic = 43.5190 Anisotropy = 195.5195 XX= -12.0020 YX= -54.6730 ZX= 34.4130 XY= -57.3106 YY= -16.7740 ZY= -27.7654 XZ= 34.7313 YZ= -26.4480 ZZ= 159.3330 Eigenvalues: -70.5195 27.2112 173.8653 20 C Isotropic = 49.2797 Anisotropy = 187.2512 XX= -39.8221 YX= 14.5099 ZX= 56.9865 XY= 15.2725 YY= 36.1644 ZY= -34.4763 XZ= 58.7920 YZ= -35.2885 ZZ= 151.4969 Eigenvalues: -61.9407 35.6661 174.1139 21 C Isotropic = 49.4007 Anisotropy = 200.7484 XX= 24.9349 YX= 8.0747 ZX= 41.6827 XY= 21.3876 YY= -36.8324 ZY= -54.4521 XZ= 44.7326 YZ= -53.1877 ZZ= 160.0997 Eigenvalues: -58.6454 23.6146 183.2330 22 H Isotropic = 23.2386 Anisotropy = 7.1641 XX= 27.1159 YX= 1.6670 ZX= -1.5596 XY= 2.0684 YY= 22.8529 ZY= 0.1307 XZ= -1.2481 YZ= 0.1258 ZZ= 19.7470 Eigenvalues: 19.4173 22.2838 28.0147 23 H Isotropic = 24.0454 Anisotropy = 5.2958 XX= 24.0943 YX= 1.2139 ZX= -0.5406 XY= 1.4705 YY= 26.9462 ZY= 0.9972 XZ= -0.3381 YZ= 1.0408 ZZ= 21.0958 Eigenvalues: 20.7825 23.7778 27.5759 24 H Isotropic = 23.9880 Anisotropy = 5.3190 XX= 25.4025 YX= -1.7732 ZX= -1.4503 XY= -1.7294 YY= 24.8440 ZY= 1.3274 XZ= -1.2889 YZ= 1.3922 ZZ= 21.7176 Eigenvalues: 21.0724 23.3577 27.5340 25 H Isotropic = 24.2101 Anisotropy = 6.3368 XX= 27.5428 YX= 1.6673 ZX= -1.2041 XY= 2.0633 YY= 23.8378 ZY= 0.3866 XZ= -1.0569 YZ= 0.3416 ZZ= 21.2498 Eigenvalues: 20.8693 23.3265 28.4347 26 H Isotropic = 23.8741 Anisotropy = 8.7303 XX= 24.5297 YX= 3.9476 ZX= 0.3572 XY= 4.0562 YY= 26.3892 ZY= 1.5237 XZ= 0.1093 YZ= 0.8230 ZZ= 20.7034 Eigenvalues: 20.2972 21.6308 29.6943 27 O Isotropic = -281.7013 Anisotropy = 947.5621 XX= -331.3076 YX= 29.1421 ZX= 174.5654 XY= 52.4474 YY= -776.3057 ZY= -249.7279 XZ= 170.2682 YZ= -214.9833 ZZ= 262.5095 Eigenvalues: -837.8040 -357.3066 350.0068 28 H Isotropic = 27.7305 Anisotropy = 4.3503 XX= 29.1795 YX= -0.2267 ZX= -1.3814 XY= -2.6846 YY= 28.6390 ZY= -1.5722 XZ= -3.2208 YZ= -1.1944 ZZ= 25.3731 Eigenvalues: 23.5859 28.9749 30.6308 29 H Isotropic = 26.4294 Anisotropy = 6.0984 XX= 29.8312 YX= -0.6521 ZX= -0.4937 XY= 2.7005 YY= 24.5911 ZY= 0.8593 XZ= -3.0711 YZ= 0.8241 ZZ= 24.8658 Eigenvalues: 23.2848 25.5083 30.4950 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12887 -19.12432 -10.28269 -10.27600 -10.19906 Alpha occ. eigenvalues -- -10.19639 -10.19516 -10.19491 -10.19348 -10.19338 Alpha occ. eigenvalues -- -10.19094 -10.19059 -10.18985 -10.18870 -10.18747 Alpha occ. eigenvalues -- -10.18691 -10.18579 -1.06589 -1.05584 -0.87924 Alpha occ. eigenvalues -- -0.87589 -0.80188 -0.77989 -0.76775 -0.76474 Alpha occ. eigenvalues -- -0.75412 -0.66118 -0.63958 -0.62514 -0.61912 Alpha occ. eigenvalues -- -0.58040 -0.55981 -0.53372 -0.52321 -0.49148 Alpha occ. eigenvalues -- -0.48622 -0.48203 -0.47252 -0.46468 -0.45597 Alpha occ. eigenvalues -- -0.44669 -0.44125 -0.44055 -0.43311 -0.42685 Alpha occ. eigenvalues -- -0.40403 -0.39487 -0.37758 -0.37624 -0.37278 Alpha occ. eigenvalues -- -0.36912 -0.36071 -0.35836 -0.28075 -0.27764 Alpha occ. eigenvalues -- -0.27494 -0.27296 -0.27092 -0.26755 Alpha virt. eigenvalues -- -0.07898 -0.07580 -0.02996 -0.02681 -0.00426 Alpha virt. eigenvalues -- 0.00774 0.01501 0.01615 0.01908 0.02369 Alpha virt. eigenvalues -- 0.02532 0.03586 0.03815 0.04172 0.04414 Alpha virt. eigenvalues -- 0.05216 0.05613 0.05976 0.06747 0.06772 Alpha virt. eigenvalues -- 0.07614 0.07850 0.08350 0.08968 0.09368 Alpha virt. eigenvalues -- 0.10225 0.10706 0.11118 0.11730 0.12238 Alpha virt. eigenvalues -- 0.12730 0.13084 0.13310 0.13392 0.13759 Alpha virt. eigenvalues -- 0.14108 0.14692 0.14824 0.14914 0.15334 Alpha virt. eigenvalues -- 0.15883 0.16111 0.16140 0.16936 0.17398 Alpha virt. eigenvalues -- 0.17749 0.18421 0.18632 0.18820 0.18956 Alpha virt. eigenvalues -- 0.19419 0.19567 0.19817 0.20051 0.20283 Alpha virt. eigenvalues -- 0.20804 0.21187 0.21340 0.21656 0.21826 Alpha virt. eigenvalues -- 0.22550 0.22663 0.23049 0.23257 0.23423 Alpha virt. eigenvalues -- 0.24163 0.24824 0.25061 0.25755 0.25787 Alpha virt. eigenvalues -- 0.26293 0.26641 0.26945 0.27250 0.27559 Alpha virt. eigenvalues -- 0.28146 0.28318 0.29391 0.29438 0.30141 Alpha virt. eigenvalues -- 0.30560 0.31006 0.31275 0.31943 0.32186 Alpha virt. eigenvalues -- 0.32835 0.33348 0.33721 0.34219 0.34488 Alpha virt. eigenvalues -- 0.34742 0.36315 0.36405 0.38743 0.39743 Alpha virt. eigenvalues -- 0.40799 0.41863 0.42318 0.44140 0.45504 Alpha virt. eigenvalues -- 0.46232 0.46739 0.47081 0.47818 0.48185 Alpha virt. eigenvalues -- 0.48654 0.49575 0.49975 0.50467 0.50668 Alpha virt. eigenvalues -- 0.51215 0.51671 0.51928 0.52641 0.52961 Alpha virt. eigenvalues -- 0.53181 0.54037 0.54262 0.55055 0.55294 Alpha virt. eigenvalues -- 0.56242 0.57610 0.57825 0.58725 0.59680 Alpha virt. eigenvalues -- 0.60846 0.61195 0.61361 0.61876 0.62379 Alpha virt. eigenvalues -- 0.62665 0.63158 0.63528 0.63813 0.63907 Alpha virt. eigenvalues -- 0.64425 0.64838 0.64938 0.65960 0.66137 Alpha virt. eigenvalues -- 0.67404 0.68489 0.68767 0.69890 0.70170 Alpha virt. eigenvalues -- 0.70523 0.70898 0.71453 0.71713 0.72867 Alpha virt. eigenvalues -- 0.73143 0.73895 0.74850 0.75165 0.76331 Alpha virt. eigenvalues -- 0.76665 0.77197 0.77566 0.78318 0.78969 Alpha virt. eigenvalues -- 0.79515 0.79805 0.80262 0.80599 0.80883 Alpha virt. eigenvalues -- 0.81424 0.82512 0.82697 0.82938 0.83059 Alpha virt. eigenvalues -- 0.83498 0.83645 0.84684 0.85441 0.86435 Alpha virt. eigenvalues -- 0.87958 0.88184 0.89012 0.89642 0.91354 Alpha virt. eigenvalues -- 0.93701 0.96322 0.98587 0.99171 0.99654 Alpha virt. eigenvalues -- 1.00297 1.00737 1.02135 1.03814 1.03930 Alpha virt. eigenvalues -- 1.06054 1.06285 1.09046 1.09622 1.10785 Alpha virt. eigenvalues -- 1.11541 1.13122 1.13827 1.14682 1.15902 Alpha virt. eigenvalues -- 1.16545 1.17639 1.18275 1.18675 1.19167 Alpha virt. eigenvalues -- 1.20295 1.21239 1.21916 1.22568 1.22754 Alpha virt. eigenvalues -- 1.23606 1.25019 1.26281 1.27939 1.29505 Alpha virt. eigenvalues -- 1.29957 1.30362 1.31375 1.31865 1.32244 Alpha virt. eigenvalues -- 1.32876 1.33176 1.33634 1.34199 1.34418 Alpha virt. eigenvalues -- 1.34762 1.35872 1.36813 1.38326 1.38464 Alpha virt. eigenvalues -- 1.39877 1.40813 1.45371 1.47844 1.48008 Alpha virt. eigenvalues -- 1.48882 1.50149 1.51049 1.51364 1.53716 Alpha virt. eigenvalues -- 1.55204 1.55952 1.57114 1.57796 1.59724 Alpha virt. eigenvalues -- 1.60765 1.61335 1.62787 1.63579 1.63898 Alpha virt. eigenvalues -- 1.65306 1.66749 1.68378 1.69838 1.71795 Alpha virt. eigenvalues -- 1.73121 1.74638 1.75637 1.77237 1.77761 Alpha virt. eigenvalues -- 1.78545 1.80677 1.82573 1.84785 1.85567 Alpha virt. eigenvalues -- 1.91961 1.92170 1.94608 1.95540 1.97147 Alpha virt. eigenvalues -- 1.98446 2.00459 2.02072 2.04417 2.06833 Alpha virt. eigenvalues -- 2.09470 2.13868 2.16593 2.19137 2.22331 Alpha virt. eigenvalues -- 2.22708 2.23157 2.30075 2.32520 2.33055 Alpha virt. eigenvalues -- 2.33413 2.34258 2.34894 2.39952 2.41926 Alpha virt. eigenvalues -- 2.47036 2.50492 2.55169 2.58440 2.60114 Alpha virt. eigenvalues -- 2.60958 2.63967 2.64179 2.64527 2.65383 Alpha virt. eigenvalues -- 2.66208 2.66404 2.66614 2.66949 2.73424 Alpha virt. eigenvalues -- 2.73881 2.74906 2.75020 2.76435 2.76715 Alpha virt. eigenvalues -- 2.76815 2.78808 2.78853 2.81429 2.82683 Alpha virt. eigenvalues -- 2.83028 2.83187 2.83671 2.84313 2.86876 Alpha virt. eigenvalues -- 2.88582 2.90411 2.91779 2.95035 2.96983 Alpha virt. eigenvalues -- 2.97697 2.99500 3.00104 3.01604 3.07557 Alpha virt. eigenvalues -- 3.08295 3.09047 3.10235 3.10983 3.11214 Alpha virt. eigenvalues -- 3.11317 3.12285 3.13877 3.14669 3.16281 Alpha virt. eigenvalues -- 3.16532 3.19418 3.20325 3.22454 3.26602 Alpha virt. eigenvalues -- 3.27881 3.28363 3.28544 3.28860 3.29349 Alpha virt. eigenvalues -- 3.30242 3.30635 3.31045 3.31363 3.34105 Alpha virt. eigenvalues -- 3.34279 3.34905 3.36801 3.38532 3.39098 Alpha virt. eigenvalues -- 3.39965 3.41371 3.42363 3.42773 3.45583 Alpha virt. eigenvalues -- 3.46201 3.46467 3.47978 3.48327 3.49287 Alpha virt. eigenvalues -- 3.52186 3.52785 3.53722 3.54840 3.56395 Alpha virt. eigenvalues -- 3.56745 3.57186 3.57874 3.59097 3.59489 Alpha virt. eigenvalues -- 3.59778 3.60880 3.61453 3.62481 3.63467 Alpha virt. eigenvalues -- 3.63867 3.65102 3.65798 3.67286 3.68998 Alpha virt. eigenvalues -- 3.69659 3.71898 3.73355 3.74129 3.74857 Alpha virt. eigenvalues -- 3.75491 3.76039 3.76299 3.76850 3.79384 Alpha virt. eigenvalues -- 3.80930 3.83051 3.84311 3.86529 3.86948 Alpha virt. eigenvalues -- 3.89570 3.90469 3.91323 3.91771 3.92423 Alpha virt. eigenvalues -- 3.93946 3.94133 3.94983 3.97217 3.97861 Alpha virt. eigenvalues -- 4.06111 4.07140 4.09524 4.09645 4.11389 Alpha virt. eigenvalues -- 4.12927 4.16277 4.19978 4.27807 4.35642 Alpha virt. eigenvalues -- 4.41394 4.53064 4.53492 4.57544 4.59676 Alpha virt. eigenvalues -- 4.65093 4.67374 4.81791 4.82292 4.89997 Alpha virt. eigenvalues -- 4.94180 5.08340 5.12214 5.28973 5.29204 Alpha virt. eigenvalues -- 5.41752 5.43665 6.05126 6.08160 6.81728 Alpha virt. eigenvalues -- 6.82434 6.87293 6.88559 7.05381 7.06176 Alpha virt. eigenvalues -- 7.24212 7.25546 7.28096 7.30748 23.65863 Alpha virt. eigenvalues -- 23.68599 23.92541 23.95581 23.99070 24.00093 Alpha virt. eigenvalues -- 24.01071 24.05878 24.08908 24.11190 24.12577 Alpha virt. eigenvalues -- 24.13853 24.16308 24.18564 24.23814 50.04221 Alpha virt. eigenvalues -- 50.06249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.180596 -1.085942 0.355979 -0.388827 -0.212716 0.044222 2 C -1.085942 9.083668 -3.441417 1.164793 -0.184483 0.024222 3 C 0.355979 -3.441417 9.849707 -1.310046 0.064484 -0.679785 4 C -0.388827 1.164793 -1.310046 8.042839 -0.510319 0.187479 5 C -0.212716 -0.184483 0.064484 -0.510319 6.492149 0.298231 6 C 0.044222 0.024222 -0.679785 0.187479 0.298231 5.374260 7 C -0.363255 -0.105586 0.561706 -0.950123 0.514451 0.050240 8 C 0.472340 0.134113 -0.404121 -0.784959 -0.574548 0.411782 9 H -0.008651 0.016494 -0.099954 0.022442 -0.002817 0.025067 10 H 0.003073 -0.004844 0.040848 -0.003567 0.018831 -0.085729 11 H 0.000015 -0.000223 -0.002544 0.023507 -0.074613 0.445695 12 H 0.000147 0.002903 0.016208 -0.056309 0.437699 -0.072701 13 H 0.002666 0.008245 -0.116182 0.481433 -0.062482 0.032345 14 O 0.033908 0.320914 -0.090985 0.007500 0.054954 0.004234 15 C 0.069911 -0.212117 0.148438 -0.223282 0.021918 -0.026212 16 C -0.366690 0.183243 -0.086049 0.082534 -0.028021 0.007217 17 C 0.016753 -0.090934 0.129924 0.034705 0.021795 -0.004274 18 C -0.008284 -0.005488 -0.021637 0.002184 0.012550 -0.001475 19 C -0.015248 0.001798 0.003494 0.002745 0.000593 -0.000036 20 C -0.071649 0.000859 0.000237 -0.000752 0.000157 -0.000045 21 C -0.040025 0.068674 -0.002820 -0.014444 -0.000651 -0.000706 22 H 0.006362 0.000277 -0.000763 -0.000075 -0.000011 0.000002 23 H 0.000584 0.000017 0.000026 -0.000000 0.000000 0.000000 24 H 0.000053 -0.000195 -0.000042 -0.000009 -0.000001 -0.000000 25 H 0.001831 -0.000030 -0.000051 -0.000089 -0.000033 0.000011 26 H 0.000257 -0.005663 -0.001779 -0.000618 0.000121 -0.000105 27 O 0.012447 -0.073199 -0.024737 0.015743 0.002006 -0.000320 28 H 0.433091 -0.002779 -0.013065 0.010783 -0.001644 0.001540 29 H 0.413694 -0.072594 0.065800 0.026093 0.005865 -0.001790 7 8 9 10 11 12 1 C -0.363255 0.472340 -0.008651 0.003073 0.000015 0.000147 2 C -0.105586 0.134113 0.016494 -0.004844 -0.000223 0.002903 3 C 0.561706 -0.404121 -0.099954 0.040848 -0.002544 0.016208 4 C -0.950123 -0.784959 0.022442 -0.003567 0.023507 -0.056309 5 C 0.514451 -0.574548 -0.002817 0.018831 -0.074613 0.437699 6 C 0.050240 0.411782 0.025067 -0.085729 0.445695 -0.072701 7 C 7.485583 -1.085489 -0.097153 0.406765 -0.064527 0.015926 8 C -1.085489 8.215010 0.481781 -0.032512 0.014872 -0.001679 9 H -0.097153 0.481781 0.554512 -0.004987 -0.000382 0.000100 10 H 0.406765 -0.032512 -0.004987 0.560476 -0.005128 -0.000340 11 H -0.064527 0.014872 -0.000382 -0.005128 0.559558 -0.005209 12 H 0.015926 -0.001679 0.000100 -0.000340 -0.005209 0.560671 13 H -0.012259 0.007242 -0.000349 0.000089 -0.000319 -0.005313 14 O -0.026867 -0.046739 0.000279 0.000039 -0.000000 0.000165 15 C 0.194722 0.009478 -0.009463 -0.000146 -0.000012 -0.000015 16 C -0.053715 -0.097075 0.008819 -0.000101 -0.000001 0.000052 17 C 0.006959 -0.070958 -0.002739 0.000100 -0.000007 -0.000022 18 C -0.000571 0.007148 -0.000450 0.000026 -0.000001 -0.000002 19 C 0.000179 -0.004288 -0.000018 -0.000000 0.000000 -0.000000 20 C 0.000295 0.001567 -0.000000 0.000000 -0.000000 0.000000 21 C 0.009911 0.016741 -0.000635 -0.000009 0.000000 0.000000 22 H -0.000016 0.000093 -0.000000 0.000000 -0.000000 0.000000 23 H -0.000000 -0.000002 -0.000000 -0.000000 -0.000000 -0.000000 24 H 0.000000 -0.000001 0.000000 -0.000000 0.000000 0.000000 25 H -0.000036 0.000181 -0.000000 -0.000000 -0.000000 0.000000 26 H -0.000183 -0.000163 -0.000101 0.000001 -0.000000 -0.000000 27 O -0.001800 -0.018191 0.000298 0.000001 -0.000000 0.000000 28 H -0.005005 -0.001305 -0.000028 0.000007 0.000000 0.000000 29 H -0.016641 -0.034590 -0.000443 0.000012 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.002666 0.033908 0.069911 -0.366690 0.016753 -0.008284 2 C 0.008245 0.320914 -0.212117 0.183243 -0.090934 -0.005488 3 C -0.116182 -0.090985 0.148438 -0.086049 0.129924 -0.021637 4 C 0.481433 0.007500 -0.223282 0.082534 0.034705 0.002184 5 C -0.062482 0.054954 0.021918 -0.028021 0.021795 0.012550 6 C 0.032345 0.004234 -0.026212 0.007217 -0.004274 -0.001475 7 C -0.012259 -0.026867 0.194722 -0.053715 0.006959 -0.000571 8 C 0.007242 -0.046739 0.009478 -0.097075 -0.070958 0.007148 9 H -0.000349 0.000279 -0.009463 0.008819 -0.002739 -0.000450 10 H 0.000089 0.000039 -0.000146 -0.000101 0.000100 0.000026 11 H -0.000319 -0.000000 -0.000012 -0.000001 -0.000007 -0.000001 12 H -0.005313 0.000165 -0.000015 0.000052 -0.000022 -0.000002 13 H 0.529034 0.008791 -0.002918 0.001654 -0.000503 0.000019 14 O 0.008791 8.200336 0.015403 0.032541 -0.056274 -0.027873 15 C -0.002918 0.015403 6.182020 -0.757624 0.325479 0.252045 16 C 0.001654 0.032541 -0.757624 7.546259 -0.692417 0.189491 17 C -0.000503 -0.056274 0.325479 -0.692417 7.957962 -0.971054 18 C 0.000019 -0.027873 0.252045 0.189491 -0.971054 7.261693 19 C -0.000016 0.006019 -0.052162 -0.632918 0.518014 -0.147107 20 C 0.000003 -0.008145 -0.107396 0.502946 -0.374346 0.496397 21 C -0.000101 0.035560 -0.248248 -0.570446 -0.467285 -0.997862 22 H 0.000000 -0.000062 -0.007002 -0.102777 -0.001772 -0.007785 23 H -0.000000 0.000003 0.002626 0.022967 -0.005995 0.020934 24 H 0.000000 0.000001 0.001733 -0.001938 0.024986 -0.072883 25 H -0.000000 0.000024 -0.001397 0.038601 -0.060895 0.430095 26 H 0.000007 -0.002312 -0.004605 -0.080706 0.442962 -0.079862 27 O 0.000037 -0.004995 0.451875 -0.062851 -0.058181 -0.010383 28 H 0.000033 -0.002742 -0.072738 -0.007163 0.007417 0.002773 29 H 0.000029 0.000044 -0.064996 0.008406 0.001150 -0.004315 19 20 21 22 23 24 1 C -0.015248 -0.071649 -0.040025 0.006362 0.000584 0.000053 2 C 0.001798 0.000859 0.068674 0.000277 0.000017 -0.000195 3 C 0.003494 0.000237 -0.002820 -0.000763 0.000026 -0.000042 4 C 0.002745 -0.000752 -0.014444 -0.000075 -0.000000 -0.000009 5 C 0.000593 0.000157 -0.000651 -0.000011 0.000000 -0.000001 6 C -0.000036 -0.000045 -0.000706 0.000002 0.000000 -0.000000 7 C 0.000179 0.000295 0.009911 -0.000016 -0.000000 0.000000 8 C -0.004288 0.001567 0.016741 0.000093 -0.000002 -0.000001 9 H -0.000018 -0.000000 -0.000635 -0.000000 -0.000000 0.000000 10 H -0.000000 0.000000 -0.000009 0.000000 -0.000000 -0.000000 11 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 12 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 13 H -0.000016 0.000003 -0.000101 0.000000 -0.000000 0.000000 14 O 0.006019 -0.008145 0.035560 -0.000062 0.000003 0.000001 15 C -0.052162 -0.107396 -0.248248 -0.007002 0.002626 0.001733 16 C -0.632918 0.502946 -0.570446 -0.102777 0.022967 -0.001938 17 C 0.518014 -0.374346 -0.467285 -0.001772 -0.005995 0.024986 18 C -0.147107 0.496397 -0.997862 -0.007785 0.020934 -0.072883 19 C 5.435282 0.080886 0.520417 0.029885 -0.078160 0.444339 20 C 0.080886 5.846866 -0.448221 -0.069434 0.442419 -0.077471 21 C 0.520417 -0.448221 7.616542 0.489307 -0.063291 0.022889 22 H 0.029885 -0.069434 0.489307 0.531906 -0.005254 -0.000320 23 H -0.078160 0.442419 -0.063291 -0.005254 0.562484 -0.005191 24 H 0.444339 -0.077471 0.022889 -0.000320 -0.005191 0.561906 25 H -0.082406 0.020271 -0.002939 0.000086 -0.000350 -0.005109 26 H 0.023719 -0.005262 0.027688 -0.000340 0.000104 -0.000403 27 O -0.005900 0.011681 -0.013893 0.010323 0.000137 -0.000001 28 H 0.000066 0.000614 -0.003211 -0.000020 -0.000000 -0.000000 29 H 0.000329 -0.001008 0.007640 -0.000009 -0.000000 -0.000000 25 26 27 28 29 1 C 0.001831 0.000257 0.012447 0.433091 0.413694 2 C -0.000030 -0.005663 -0.073199 -0.002779 -0.072594 3 C -0.000051 -0.001779 -0.024737 -0.013065 0.065800 4 C -0.000089 -0.000618 0.015743 0.010783 0.026093 5 C -0.000033 0.000121 0.002006 -0.001644 0.005865 6 C 0.000011 -0.000105 -0.000320 0.001540 -0.001790 7 C -0.000036 -0.000183 -0.001800 -0.005005 -0.016641 8 C 0.000181 -0.000163 -0.018191 -0.001305 -0.034590 9 H -0.000000 -0.000101 0.000298 -0.000028 -0.000443 10 H -0.000000 0.000001 0.000001 0.000007 0.000012 11 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 0.000000 0.000000 13 H -0.000000 0.000007 0.000037 0.000033 0.000029 14 O 0.000024 -0.002312 -0.004995 -0.002742 0.000044 15 C -0.001397 -0.004605 0.451875 -0.072738 -0.064996 16 C 0.038601 -0.080706 -0.062851 -0.007163 0.008406 17 C -0.060895 0.442962 -0.058181 0.007417 0.001150 18 C 0.430095 -0.079862 -0.010383 0.002773 -0.004315 19 C -0.082406 0.023719 -0.005900 0.000066 0.000329 20 C 0.020271 -0.005262 0.011681 0.000614 -0.001008 21 C -0.002939 0.027688 -0.013893 -0.003211 0.007640 22 H 0.000086 -0.000340 0.010323 -0.000020 -0.000009 23 H -0.000350 0.000104 0.000137 -0.000000 -0.000000 24 H -0.005109 -0.000403 -0.000001 -0.000000 -0.000000 25 H 0.562272 -0.005062 0.000034 -0.000001 -0.000009 26 H -0.005062 0.575149 0.000373 0.000315 -0.001082 27 O 0.000034 0.000373 8.227750 0.003558 0.004586 28 H -0.000001 0.000315 0.003558 0.499915 -0.031476 29 H -0.000009 -0.001082 0.004586 -0.031476 0.521465 Mulliken charges: 1 1 C -0.486642 2 C 0.275275 3 C 1.059124 4 C 0.138637 5 C -0.293465 6 C -0.033368 7 C -0.463510 8 C -0.615730 9 H 0.118378 10 H 0.107097 11 H 0.109318 12 H 0.107719 13 H 0.128814 14 O -0.453719 15 C 0.114684 16 C 0.915761 17 C -0.630552 18 C -0.318324 19 C -0.049505 20 C -0.241469 21 C 0.059415 22 H 0.127398 23 H 0.105942 24 H 0.107659 25 H 0.105003 26 H 0.117550 27 O -0.466397 28 H 0.181065 29 H 0.173842 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.131734 2 C 0.275275 3 C 1.059124 4 C 0.267451 5 C -0.185747 6 C 0.075950 7 C -0.356413 8 C -0.497352 14 O -0.453719 15 C 0.114684 16 C 0.915761 17 C -0.513002 18 C -0.213321 19 C 0.058154 20 C -0.135527 21 C 0.186813 27 O -0.466397 Electronic spatial extent (au): = 5239.2768 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5343 Y= -3.8211 Z= -3.7202 Tot= 5.9046 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.6101 YY= -104.3793 ZZ= -99.6816 XY= 6.0475 XZ= -2.7255 YZ= -3.1102 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.9469 YY= -11.8223 ZZ= -7.1245 XY= 6.0475 XZ= -2.7255 YZ= -3.1102 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6758 YYY= -30.8838 ZZZ= -5.1895 XYY= -2.6706 XXY= -42.0949 XXZ= 7.1643 XZZ= 24.0053 YZZ= 4.0498 YYZ= -3.6682 XYZ= -12.0893 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5026.6350 YYYY= -925.3539 ZZZZ= -488.8255 XXXY= -66.9081 XXXZ= -115.8335 YYYX= 93.5925 YYYZ= 4.2468 ZZZX= -14.4293 ZZZY= -17.8977 XXYY= -1111.9040 XXZZ= -1049.5717 YYZZ= -227.0338 XXYZ= -22.5839 YYXZ= 20.2788 ZZXY= -20.1701 N-N= 1.058260647120D+03 E-N=-3.815337488897D+03 KE= 7.264862493738D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C15H12O2\BESSELMAN\25-Mar -2024\0\\#N B3LYP/6-311+G(2d,p) NMR SCRF=(PCM,Solvent=chloroform) Geom =Connectivity\\C15H12O2 diketone C1 (chloroform)\\0,1\C\C,1,1.52824663 \C,2,1.493988468,1,118.2816798\C,3,1.400640561,2,118.2895664,1,-178.66 40988,0\C,4,1.386451764,3,120.4786192,2,-179.9633607,0\C,5,1.394131915 ,4,120.0010915,3,0.11283645,0\C,6,1.391354607,5,120.0115134,4,-0.00550 906,0\C,3,1.399350645,4,119.1075271,5,-0.10622623,0\H,8,1.082041414,3, 120.6858108,4,-179.7116463,0\H,7,1.083035233,8,119.810805,3,-179.85167 32,0\H,6,1.083445792,5,120.0155281,4,179.9415178,0\H,5,1.083189902,6,1 20.0621843,7,-179.9626761,0\H,4,1.082049884,5,120.8162987,6,-179.87717 55,0\O,2,1.217129658,1,120.490333,3,179.3010256,0\C,1,1.522802936,2,11 2.8053276,3,178.2501446,0\C,15,1.491561819,1,119.7492593,2,-80.3945802 2,0\C,16,1.398956784,15,122.6091534,1,0.4536751,0\C,17,1.390042553,16, 120.4510069,15,-179.9888704,0\C,18,1.391205285,17,120.0269052,16,0.083 7585,0\C,19,1.394277917,18,119.9842646,17,-0.10269907,0\C,16,1.4006935 77,17,118.9933917,18,0.00416139,0\H,21,1.082039169,16,118.6175674,17,1 79.7874759,0\H,20,1.08325481,21,119.9605236,16,179.9611626,0\H,19,1.08 3491216,20,120.0317167,21,179.9636005,0\H,18,1.083070374,19,120.137869 5,20,179.8262242,0\H,17,1.082013727,16,120.7536982,21,-179.6865599,0\O ,15,1.218498493,1,119.1150465,2,100.5748777,0\H,1,1.092327043,2,108.32 51336,3,-63.24839364,0\H,1,1.092099744,2,109.7121797,3,53.39841288,0\\ Version=ES64L-G16RevC.01\State=1-A\HF=-729.4937322\RMSD=4.230e-09\Dipo le=1.7885453,-1.4780148,0.1143799\Quadrupole=7.7483938,-5.3676652,-2.3 807286,9.2353372,5.5739347,4.2334628\PG=C01 [X(C15H12O2)]\\@ The archive entry for this job was punched. What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 1 hours 0 minutes 45.9 seconds. Elapsed time: 0 days 1 hours 0 minutes 57.9 seconds. File lengths (MBytes): RWF= 257 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 25 20:22:06 2024.