Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567484/Gau-28225.inp" -scrdir="/scratch/webmo-5066/567484/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28226. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 27-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %MEM=12GB -------------------------------------- #N M062X/cc-pVTZ NMR Geom=Connectivity -------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,74=-55/1,2,8,3; 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; --------------------------------------- C16H12O3 cis-3,4-methylenedioxychalcone --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 1 B4 2 A3 3 D2 0 C 4 B5 5 A4 1 D3 0 C 6 B6 4 A5 5 D4 0 C 7 B7 6 A6 4 D5 0 C 3 B8 4 A7 5 D6 0 H 9 B9 3 A8 4 D7 0 C 8 B10 9 A9 3 D8 0 O 11 B11 8 A10 9 D9 0 C 11 B12 8 A11 9 D10 0 C 13 B13 11 A12 8 D11 0 C 14 B14 13 A13 11 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 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 H 20 B20 19 A19 18 D18 0 H 19 B21 18 A20 17 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 16 A22 15 D21 0 H 16 B24 15 A23 14 D22 0 H 14 B25 13 A24 11 D23 0 H 13 B26 11 A25 8 D24 0 H 7 B27 8 A26 9 D25 0 H 6 B28 7 A27 8 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.41997 B2 1.36673 B3 1.39073 B4 1.42574 B5 1.37141 B6 1.39774 B7 1.3893 B8 1.36491 B9 1.07983 B10 1.49456 B11 1.21344 B12 1.48598 B13 1.33868 B14 1.46925 B15 1.39722 B16 1.38684 B17 1.38725 B18 1.38822 B19 1.38341 B20 1.0831 B21 1.08155 B22 1.08171 B23 1.08156 B24 1.07744 B25 1.08662 B26 1.08336 B27 1.08057 B28 1.0796 B29 1.09336 B30 1.08736 A1 105.8653 A2 109.13999 A3 107.36943 A4 128.43467 A5 116.60289 A6 121.63363 A7 122.01143 A8 122.86809 A9 117.11726 A10 119.92763 A11 116.8686 A12 129.59097 A13 133.14545 A14 125.1732 A15 120.17924 A16 120.76562 A17 119.61933 A18 119.76795 A19 119.66578 A20 120.26514 A21 120.25428 A22 119.29367 A23 119.43148 A24 114.39391 A25 114.04873 A26 119.67873 A27 122.08636 A28 109.62741 A29 109.62504 D1 9.42847 D2 -14.78515 D3 172.4198 D4 178.24316 D5 0.20257 D6 -178.80687 D7 -179.6014 D8 -178.75979 D9 11.86578 D10 -165.97778 D11 -140.03862 D12 1.79433 D13 -29.1466 D14 -179.98042 D15 0.09947 D16 0.73881 D17 -0.21822 D18 179.47075 D19 179.27199 D20 179.96688 D21 179.64589 D22 -1.01744 D23 176.83902 D24 36.90723 D25 -178.11749 D26 -179.7802 D27 103.72786 D28 -133.50627 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 1.419974 3 6 0 1.314665 0.000000 1.793605 4 6 0 2.107608 0.215230 0.671533 5 8 0 1.315668 0.347250 -0.425627 6 6 0 3.474314 0.296069 0.751128 7 6 0 4.036495 0.157358 2.023285 8 6 0 3.249731 -0.055860 3.148315 9 6 0 1.849836 -0.143943 3.040945 10 1 0 1.247886 -0.317713 3.920427 11 6 0 3.841694 -0.241319 4.508054 12 8 0 3.155747 -0.666844 5.414062 13 6 0 5.260694 0.163322 4.683652 14 6 0 6.238820 -0.433967 5.375438 15 6 0 6.301099 -1.673986 6.161048 16 6 0 5.225300 -2.251181 6.840544 17 6 0 5.401279 -3.427772 7.553270 18 6 0 6.641472 -4.047180 7.605296 19 6 0 7.722444 -3.474590 6.948947 20 6 0 7.552931 -2.295295 6.245845 21 1 0 8.399341 -1.845455 5.741531 22 1 0 8.696635 -3.942369 6.992374 23 1 0 6.769537 -4.964440 8.164163 24 1 0 4.560049 -3.859043 8.078738 25 1 0 4.263767 -1.765490 6.819440 26 1 0 7.207791 0.050733 5.292327 27 1 0 5.538991 1.050167 4.127126 28 1 0 5.112067 0.191680 2.121259 29 1 0 4.078909 0.458473 -0.128433 30 1 0 -0.244389 -1.000410 -0.367260 31 1 0 -0.705094 0.742851 -0.365206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419974 0.000000 3 C 2.223818 1.366728 0.000000 4 C 2.222452 2.246887 1.390730 0.000000 5 O 1.425736 2.292991 2.246236 1.359543 0.000000 6 C 3.566891 3.550475 2.416299 1.371407 2.459090 7 C 4.517935 4.084365 2.736032 2.356096 3.665532 8 C 4.525014 3.681173 2.362803 2.740873 4.083645 9 C 3.562297 2.463770 1.364911 2.410304 3.541713 10 H 4.126489 2.812548 2.151458 3.402715 4.397154 11 C 5.927850 4.934885 3.716496 4.234901 5.573907 12 O 6.302023 5.133825 4.116062 4.936419 6.206146 13 C 7.045436 6.192993 4.893893 5.103112 6.457693 14 C 8.246608 7.399791 6.104519 6.294052 7.648535 15 C 8.970205 8.061257 6.836761 7.161653 8.504364 16 C 8.897450 7.858381 6.769968 7.338929 8.650682 17 C 9.898249 8.862322 7.850081 8.454469 9.726552 18 C 10.877929 9.937154 8.861731 9.316713 10.591078 19 C 10.954304 10.113281 8.928043 9.194949 10.489880 20 C 10.066068 9.252253 8.000424 8.187016 9.507630 21 H 10.340204 9.624474 8.317719 8.338897 9.644699 22 H 11.834992 11.055559 9.852053 10.032644 11.309565 23 H 11.710075 10.768304 9.746040 10.232403 11.477945 24 H 10.047500 8.945691 8.057767 8.802321 10.027120 25 H 8.234162 7.102880 6.088774 6.809482 8.102220 26 H 8.942234 8.182294 6.853653 6.884088 8.215840 27 H 6.986877 6.253954 4.938937 4.940914 6.249649 28 H 5.538024 5.163504 3.816328 3.336021 4.574218 29 H 4.106603 4.386942 3.397863 2.141294 2.781401 30 H 1.093355 2.062705 2.846192 2.844075 2.062370 31 H 1.087364 2.058118 3.048232 3.043765 2.060007 6 7 8 9 10 6 C 0.000000 7 C 1.397737 0.000000 8 C 2.433268 1.389299 0.000000 9 C 2.841795 2.430615 1.406766 0.000000 10 H 3.921501 3.406051 2.161506 1.079829 0.000000 11 C 3.812905 2.524078 1.494559 2.475760 2.660636 12 O 4.771964 3.598944 2.348563 2.758716 2.448014 13 C 4.321287 2.928524 2.539542 3.798269 4.112972 14 C 5.436882 4.054236 3.746692 4.979674 5.200000 15 C 6.413974 5.059974 4.583202 5.647107 5.691645 16 C 6.829013 5.515460 4.728093 5.501923 5.299547 17 C 7.990577 6.730270 5.950007 6.614935 6.334089 18 C 8.710586 7.458076 6.877443 7.682990 7.521832 19 C 8.406987 7.144187 6.792472 7.800847 7.813943 20 C 7.317253 6.017545 5.755632 6.886581 7.005141 21 H 7.331176 6.072153 6.037045 7.285899 7.536161 22 H 9.175519 7.950882 7.716898 8.770433 8.835093 23 H 9.668740 8.450604 7.851237 8.584172 8.371976 24 H 8.493388 7.285197 6.363191 6.821040 6.387722 25 H 6.457374 5.172244 4.174718 4.767967 4.426723 26 H 5.884006 4.555779 4.502709 5.815006 6.126853 27 H 4.028513 2.735096 2.724350 4.026854 4.508593 28 H 2.137847 1.080570 2.141125 3.405968 4.292830 29 H 1.079601 2.173099 3.418940 3.921304 5.001043 30 H 4.093947 5.037966 5.045822 4.090865 4.590994 31 H 4.348939 5.341381 5.350084 4.349245 4.827585 11 12 13 14 15 11 C 0.000000 12 O 1.213443 0.000000 13 C 1.485978 2.377704 0.000000 14 C 2.556498 3.092097 1.338676 0.000000 15 C 3.291442 3.386083 2.576983 1.469254 0.000000 16 C 3.375562 2.971199 3.237786 2.544803 1.397215 17 C 4.675374 4.152270 4.598959 3.795694 2.413239 18 C 5.649446 5.327143 5.307625 4.264939 2.798885 19 C 5.610010 5.576202 4.942285 3.731281 2.425527 20 C 4.583886 4.762241 3.706696 2.439065 1.400107 21 H 4.986669 5.384388 3.873681 2.606563 2.146630 22 H 6.590908 6.627336 5.830317 4.578671 3.402244 23 H 6.651861 6.252348 6.378441 5.346385 3.880592 24 H 5.133589 4.388928 5.310078 4.675173 3.388696 25 H 2.800669 2.099957 3.045615 2.785486 2.143029 26 H 3.468571 4.116892 2.043122 1.086621 2.133406 27 H 2.166532 3.206896 1.083358 2.061722 3.484057 28 H 2.738271 3.925150 2.566857 3.500098 4.605910 29 H 4.694997 5.730429 4.963859 5.979487 7.003077 30 H 6.406324 6.715347 7.561212 8.679369 9.269084 31 H 6.737250 7.091775 7.836928 9.086134 9.875212 16 17 18 19 20 16 C 0.000000 17 C 1.386836 0.000000 18 C 2.411639 1.387245 0.000000 19 C 2.782841 2.399000 1.388220 0.000000 20 C 2.402806 2.760701 2.397492 1.383410 0.000000 21 H 3.383338 3.843761 3.378065 2.137785 1.083097 22 H 3.864368 3.382128 2.147174 1.081551 2.139677 23 H 3.390930 2.146315 1.081711 2.145795 3.379051 24 H 2.135627 1.081563 2.142863 3.380084 3.842154 25 H 1.077445 2.143740 3.387795 3.860083 3.380578 26 H 3.409700 4.524969 4.739561 3.929015 2.555810 27 H 4.284849 5.639979 6.268658 5.762253 4.442638 28 H 5.315265 6.533821 7.098005 6.600165 5.399544 29 H 7.564593 8.709772 9.310113 8.878831 7.764244 30 H 9.134242 10.024992 10.966291 11.095895 10.305731 31 H 9.800848 10.834396 11.850963 11.929251 11.005967 21 22 23 24 25 21 H 0.000000 22 H 2.459684 0.000000 23 H 4.272409 2.476172 0.000000 24 H 4.925163 4.277672 2.472051 0.000000 25 H 4.274489 4.941562 4.280239 2.461011 0.000000 26 H 2.284098 4.588212 5.795815 5.482788 3.781272 27 H 4.378644 6.565499 7.347612 6.377609 4.099107 28 H 5.297401 7.325794 8.114769 7.225277 5.159752 29 H 7.643997 9.560162 10.267162 9.286016 7.297474 30 H 10.618169 11.948275 11.734303 10.128637 8.518068 31 H 11.264204 12.824889 12.696196 10.963546 9.088481 26 27 28 29 30 26 H 0.000000 27 H 2.267477 0.000000 28 H 3.803630 2.223233 0.000000 29 H 6.272224 4.537811 2.489921 0.000000 30 H 9.416518 7.606041 6.025399 4.569057 0.000000 31 H 9.751946 7.698317 6.350248 4.798293 1.803112 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 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 -5.430524 -0.782684 -0.681214 2 8 0 -4.423031 -1.461488 0.053979 3 6 0 -3.342872 -0.624235 0.068431 4 6 0 -3.719493 0.614760 -0.438696 5 8 0 -5.033154 0.582432 -0.787419 6 6 0 -2.842773 1.666545 -0.515288 7 6 0 -1.545153 1.434885 -0.050330 8 6 0 -1.163277 0.200091 0.459186 9 6 0 -2.077853 -0.867087 0.519799 10 1 0 -1.768831 -1.825218 0.910338 11 6 0 0.230609 -0.069946 0.925951 12 8 0 0.590710 -1.210794 1.129021 13 6 0 1.099395 1.111573 1.165437 14 6 0 2.396728 1.287261 0.885947 15 6 0 3.408133 0.442004 0.236864 16 6 0 3.416629 -0.955144 0.247632 17 6 0 4.425566 -1.651214 -0.401095 18 6 0 5.438864 -0.976430 -1.066184 19 6 0 5.451541 0.411728 -1.069562 20 6 0 4.452536 1.109323 -0.414449 21 1 0 4.468781 2.192292 -0.410852 22 1 0 6.243030 0.948400 -1.574817 23 1 0 6.222057 -1.527676 -1.569010 24 1 0 4.421321 -2.732538 -0.378761 25 1 0 2.642827 -1.485226 0.777850 26 1 0 2.776130 2.278140 1.120379 27 1 0 0.579987 1.963003 1.588457 28 1 0 -0.820307 2.233495 -0.117057 29 1 0 -3.146404 2.622010 -0.915828 30 1 0 -5.507491 -1.213730 -1.683063 31 1 0 -6.375631 -0.842727 -0.146866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1728034 0.1457291 0.1389025 Standard basis: CC-pVTZ (5D, 7F) There are 845 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1192 primitive gaussians, 845 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1259.2972848276 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 738 RedAO= T EigKep= 3.03D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -842.523892812 A.U. after 16 cycles NFock= 16 Conv=0.55D-08 -V/T= 2.0056 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 738 NBasis= 738 NAE= 66 NBE= 66 NFC= 0 NFV= 0 NROrb= 738 NOA= 66 NOB= 66 NVA= 672 NVB= 672 **** Warning!!: The largest alpha MO coefficient is 0.26918640D+02 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= 31 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. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.48D-12 3.33D-08 XBig12= 6.31D+01 1.55D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.48D-12 3.33D-08 XBig12= 6.01D-01 2.31D-01. 3 vectors produced by pass 2 Test12= 1.48D-12 3.33D-08 XBig12= 9.02D-03 3.20D-02. 3 vectors produced by pass 3 Test12= 1.48D-12 3.33D-08 XBig12= 1.06D-04 2.72D-03. 3 vectors produced by pass 4 Test12= 1.48D-12 3.33D-08 XBig12= 2.03D-06 2.71D-04. 3 vectors produced by pass 5 Test12= 1.48D-12 3.33D-08 XBig12= 2.49D-08 2.13D-05. 3 vectors produced by pass 6 Test12= 1.48D-12 3.33D-08 XBig12= 3.24D-10 3.77D-06. 3 vectors produced by pass 7 Test12= 1.48D-12 3.33D-08 XBig12= 4.62D-12 4.50D-07. 1 vectors produced by pass 8 Test12= 1.48D-12 3.33D-08 XBig12= 4.92D-14 4.46D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 25 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 82.5510 Anisotropy = 53.2339 XX= 74.7550 YX= -7.5498 ZX= 11.4324 XY= -2.2300 YY= 110.2195 ZY= -18.2817 XZ= 26.2309 YZ= -14.4955 ZZ= 62.6786 Eigenvalues: 47.1109 82.5019 118.0403 2 O Isotropic = 207.6002 Anisotropy = 144.9952 XX= 191.6324 YX= 97.9077 ZX= -27.1150 XY= 53.0196 YY= 246.1242 ZY= 8.9936 XZ= -16.4659 YZ= -38.8374 ZZ= 185.0439 Eigenvalues: 136.7226 181.8143 304.2636 3 C Isotropic = 20.8649 Anisotropy = 116.7751 XX= -7.3421 YX= -42.2201 ZX= -17.4141 XY= -56.2067 YY= -18.3442 ZY= 22.2929 XZ= -6.9704 YZ= 24.7379 ZZ= 88.2809 Eigenvalues: -62.9719 26.8516 98.7150 4 C Isotropic = 17.8039 Anisotropy = 130.1036 XX= -54.5282 YX= -3.8432 ZX= -45.2470 XY= 14.1627 YY= 27.3069 ZY= 28.5425 XZ= -50.0044 YZ= 29.0803 ZZ= 80.6331 Eigenvalues: -71.5801 20.4522 104.5397 5 O Isotropic = 197.5812 Anisotropy = 140.2645 XX= 263.6609 YX= -69.5513 ZX= 54.8021 XY= -38.2840 YY= 147.1962 ZY= -11.9108 XZ= 5.1045 YZ= 21.9614 ZZ= 181.8867 Eigenvalues: 121.7184 179.9345 291.0909 6 C Isotropic = 65.1235 Anisotropy = 168.0067 XX= 42.3717 YX= 16.6416 ZX= -46.0430 XY= 1.9997 YY= 7.7012 ZY= 55.5461 XZ= -41.2049 YZ= 59.8291 ZZ= 145.2975 Eigenvalues: -22.9794 41.2218 177.1280 7 C Isotropic = 43.8095 Anisotropy = 197.3467 XX= -12.2821 YX= -54.0793 ZX= -36.6435 XY= -47.8780 YY= -7.3535 ZY= 49.1841 XZ= -35.9408 YZ= 39.1732 ZZ= 151.0642 Eigenvalues: -60.9540 17.0085 175.3740 8 C Isotropic = 34.2957 Anisotropy = 185.3756 XX= -37.6175 YX= -9.8458 ZX= -53.3139 XY= -3.0046 YY= 17.6611 ZY= 41.4814 XZ= -53.6740 YZ= 61.8840 ZZ= 122.8435 Eigenvalues: -55.1320 0.1397 157.8795 9 C Isotropic = 61.7338 Anisotropy = 181.2375 XX= 39.2521 YX= -16.5917 ZX= -38.0471 XY= -6.1404 YY= -8.0456 ZY= 58.8669 XZ= -33.1370 YZ= 57.8267 ZZ= 153.9949 Eigenvalues: -26.8686 29.5112 182.5588 10 H Isotropic = 23.3053 Anisotropy = 7.7640 XX= 28.1229 YX= 0.5955 ZX= 1.8239 XY= 0.5835 YY= 22.4530 ZY= -0.5455 XZ= 1.6107 YZ= -0.8094 ZZ= 19.3400 Eigenvalues: 18.8486 22.5860 28.4813 11 C Isotropic = -24.2599 Anisotropy = 180.6609 XX= -90.7385 YX= -19.8510 ZX= -60.6533 XY= -21.3948 YY= -58.3900 ZY= 3.0505 XZ= -60.1885 YZ= -2.8424 ZZ= 76.3490 Eigenvalues: -116.8801 -52.0803 96.1807 12 O Isotropic = -370.5703 Anisotropy = 1080.5843 XX= -399.0563 YX= 125.0498 ZX= -277.5680 XY= 144.5007 YY= -942.5393 ZY= 140.9700 XZ= -294.3671 YZ= 195.3025 ZZ= 229.8848 Eigenvalues: -1019.2853 -442.2447 349.8193 13 C Isotropic = 42.2040 Anisotropy = 146.9328 XX= 60.6030 YX= 27.6010 ZX= 30.6759 XY= 12.0826 YY= -41.5816 ZY= -62.6670 XZ= 32.3717 YZ= -72.2136 ZZ= 107.5905 Eigenvalues: -74.2732 60.7259 140.1592 14 C Isotropic = 20.9038 Anisotropy = 173.6945 XX= 29.9859 YX= -30.6023 ZX= 15.4426 XY= -17.3745 YY= -68.3554 ZY= -70.2485 XZ= 13.3252 YZ= -87.2938 ZZ= 101.0809 Eigenvalues: -101.5674 27.5786 136.7002 15 C Isotropic = 31.7360 Anisotropy = 216.2283 XX= 6.2875 YX= 27.7794 ZX= 103.3042 XY= 26.8150 YY= -18.8647 ZY= -20.2889 XZ= 111.5646 YZ= -20.3510 ZZ= 107.7851 Eigenvalues: -80.4781 -0.2020 175.8882 16 C Isotropic = 34.1585 Anisotropy = 211.6838 XX= 13.7076 YX= -19.1796 ZX= 112.8456 XY= -27.5065 YY= -19.5966 ZY= 22.0977 XZ= 91.9944 YZ= 46.5730 ZZ= 108.3645 Eigenvalues: -77.4415 4.6359 175.2810 17 C Isotropic = 38.7677 Anisotropy = 212.7624 XX= 70.8577 YX= 3.7576 ZX= 72.3171 XY= 0.0234 YY= -88.1238 ZY= 3.5510 XZ= 71.1943 YZ= 5.6183 ZZ= 133.5691 Eigenvalues: -88.2198 23.9136 180.6092 18 C Isotropic = 37.5258 Anisotropy = 217.8303 XX= 13.3987 YX= 39.2674 ZX= 109.0747 XY= 39.9952 YY= -9.7016 ZY= -25.9936 XZ= 114.5674 YZ= -31.0039 ZZ= 108.8802 Eigenvalues: -90.0578 19.8892 182.7460 19 C Isotropic = 41.0100 Anisotropy = 209.5807 XX= 11.2777 YX= -42.4276 ZX= 108.9643 XY= -40.8713 YY= 0.0370 ZY= 25.2510 XZ= 107.3009 YZ= 24.9527 ZZ= 111.7151 Eigenvalues: -85.3931 27.6925 180.7304 20 C Isotropic = 35.6474 Anisotropy = 193.5984 XX= 59.3313 YX= -6.6633 ZX= 69.8590 XY= -4.0681 YY= -81.3366 ZY= 0.8578 XZ= 52.9256 YZ= 4.9438 ZZ= 128.9474 Eigenvalues: -81.6899 23.9190 164.7130 21 H Isotropic = 23.7013 Anisotropy = 8.3009 XX= 27.2724 YX= 0.3978 ZX= -3.5980 XY= -0.4494 YY= 21.3524 ZY= 0.5241 XZ= -3.6691 YZ= 0.3477 ZZ= 22.4791 Eigenvalues: 20.3801 21.4886 29.2352 22 H Isotropic = 23.7035 Anisotropy = 6.0832 XX= 23.2031 YX= -1.9939 ZX= -1.3597 XY= -1.9328 YY= 26.2756 ZY= 1.2308 XZ= -1.7254 YZ= 1.2194 ZZ= 21.6318 Eigenvalues: 20.6863 22.6653 27.7590 23 H Isotropic = 23.6457 Anisotropy = 6.0815 XX= 23.2426 YX= 1.8122 ZX= -1.3175 XY= 1.9831 YY= 26.2328 ZY= -1.3670 XZ= -1.2518 YZ= -1.4733 ZZ= 21.4618 Eigenvalues: 20.7511 22.4860 27.7001 24 H Isotropic = 23.5398 Anisotropy = 7.0579 XX= 26.1358 YX= -0.2568 ZX= -3.2390 XY= -0.2123 YY= 22.1168 ZY= -0.1370 XZ= -3.7813 YZ= 0.3056 ZZ= 22.3668 Eigenvalues: 20.2660 22.1083 28.2451 25 H Isotropic = 21.4845 Anisotropy = 9.5037 XX= 24.3916 YX= -4.4837 ZX= -1.5470 XY= -2.3189 YY= 23.7441 ZY= 0.6676 XZ= -3.5025 YZ= -0.4729 ZZ= 16.3177 Eigenvalues: 15.4930 21.1401 27.8203 26 H Isotropic = 23.9651 Anisotropy = 8.6055 XX= 28.4004 YX= -0.7187 ZX= -2.8107 XY= -0.8557 YY= 21.8542 ZY= -0.5399 XZ= -3.5686 YZ= -0.6301 ZZ= 21.6406 Eigenvalues: 19.9934 22.1997 29.7021 27 H Isotropic = 24.1506 Anisotropy = 8.9560 XX= 29.0793 YX= 1.9340 ZX= 1.0414 XY= 2.2896 YY= 21.4670 ZY= -2.2937 XZ= 3.6095 YZ= 0.1446 ZZ= 21.9056 Eigenvalues: 19.5678 22.7629 30.1213 28 H Isotropic = 23.5027 Anisotropy = 8.6116 XX= 26.9303 YX= -2.6712 ZX= 2.6752 XY= -1.4816 YY= 22.6148 ZY= -0.6837 XZ= 3.6198 YZ= -2.3962 ZZ= 20.9629 Eigenvalues: 19.4643 21.8000 29.2437 29 H Isotropic = 24.4277 Anisotropy = 5.5601 XX= 26.9937 YX= 1.9067 ZX= 0.9571 XY= 1.6564 YY= 25.0353 ZY= -0.7286 XZ= 1.6892 YZ= -0.8009 ZZ= 21.2541 Eigenvalues: 20.6464 24.5023 28.1345 30 H Isotropic = 26.0215 Anisotropy = 7.4654 XX= 23.7277 YX= 0.4027 ZX= 3.0473 XY= 1.2893 YY= 27.2650 ZY= 1.2361 XZ= 5.7511 YZ= 2.0288 ZZ= 27.0717 Eigenvalues: 20.6850 26.3810 30.9984 31 H Isotropic = 25.7330 Anisotropy = 6.1743 XX= 29.6185 YX= 0.8553 ZX= -0.3836 XY= 0.8901 YY= 25.5874 ZY= -1.5948 XZ= -0.1798 YZ= -1.6449 ZZ= 21.9930 Eigenvalues: 21.3704 25.9793 29.8492 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.68267 -19.67807 -19.61553 -10.66913 -10.63420 Alpha occ. eigenvalues -- -10.61934 -10.61343 -10.56631 -10.56009 -10.55906 Alpha occ. eigenvalues -- -10.55751 -10.55566 -10.55541 -10.55095 -10.54610 Alpha occ. eigenvalues -- -10.54433 -10.54285 -10.53989 -10.53639 -1.27139 Alpha occ. eigenvalues -- -1.17381 -1.17082 -0.98415 -0.97045 -0.90868 Alpha occ. eigenvalues -- -0.88223 -0.86704 -0.84604 -0.83980 -0.79050 Alpha occ. eigenvalues -- -0.74787 -0.72585 -0.71740 -0.69106 -0.67669 Alpha occ. eigenvalues -- -0.63293 -0.62187 -0.61523 -0.60462 -0.58749 Alpha occ. eigenvalues -- -0.57274 -0.54828 -0.53335 -0.52763 -0.52010 Alpha occ. eigenvalues -- -0.51923 -0.50193 -0.49701 -0.48526 -0.48358 Alpha occ. eigenvalues -- -0.47995 -0.47170 -0.45955 -0.45756 -0.45385 Alpha occ. eigenvalues -- -0.44495 -0.42255 -0.40663 -0.39875 -0.39343 Alpha occ. eigenvalues -- -0.36476 -0.32993 -0.31642 -0.30936 -0.29006 Alpha occ. eigenvalues -- -0.27779 Alpha virt. eigenvalues -- -0.04134 0.00123 0.01822 0.02412 0.05898 Alpha virt. eigenvalues -- 0.06907 0.07787 0.08295 0.09301 0.10712 Alpha virt. eigenvalues -- 0.11467 0.12093 0.12311 0.12523 0.12950 Alpha virt. eigenvalues -- 0.13603 0.14372 0.15786 0.17171 0.17976 Alpha virt. eigenvalues -- 0.19956 0.20587 0.20881 0.22383 0.23416 Alpha virt. eigenvalues -- 0.25193 0.26233 0.26941 0.27932 0.28407 Alpha virt. eigenvalues -- 0.28669 0.29432 0.29998 0.30154 0.30482 Alpha virt. eigenvalues -- 0.31244 0.31807 0.32893 0.32965 0.33637 Alpha virt. eigenvalues -- 0.34147 0.34912 0.35300 0.35728 0.35923 Alpha virt. eigenvalues -- 0.37069 0.37777 0.38104 0.38736 0.39108 Alpha virt. eigenvalues -- 0.39598 0.40086 0.40770 0.41100 0.41627 Alpha virt. eigenvalues -- 0.42365 0.42937 0.43017 0.43636 0.43841 Alpha virt. eigenvalues -- 0.44200 0.44535 0.44798 0.45225 0.45546 Alpha virt. eigenvalues -- 0.46234 0.46369 0.46721 0.47003 0.47746 Alpha virt. eigenvalues -- 0.48419 0.48597 0.49151 0.49510 0.50136 Alpha virt. eigenvalues -- 0.50618 0.50835 0.51056 0.52467 0.52809 Alpha virt. eigenvalues -- 0.53395 0.54476 0.55022 0.55701 0.56987 Alpha virt. eigenvalues -- 0.57257 0.58229 0.58796 0.59754 0.60426 Alpha virt. eigenvalues -- 0.61065 0.61374 0.62011 0.62364 0.63951 Alpha virt. eigenvalues -- 0.64670 0.65251 0.66694 0.67228 0.67584 Alpha virt. eigenvalues -- 0.68100 0.69460 0.70435 0.70912 0.71133 Alpha virt. eigenvalues -- 0.72070 0.72145 0.73532 0.73819 0.74885 Alpha virt. eigenvalues -- 0.75643 0.76188 0.76685 0.78038 0.78418 Alpha virt. eigenvalues -- 0.79188 0.79621 0.80708 0.81213 0.81938 Alpha virt. eigenvalues -- 0.82577 0.82746 0.83614 0.84228 0.84845 Alpha virt. eigenvalues -- 0.85888 0.86642 0.87843 0.88233 0.89371 Alpha virt. eigenvalues -- 0.89875 0.90181 0.90326 0.91221 0.91595 Alpha virt. eigenvalues -- 0.93048 0.93638 0.94326 0.94511 0.95618 Alpha virt. eigenvalues -- 0.96348 0.96958 0.98811 0.99382 0.99708 Alpha virt. eigenvalues -- 1.00150 1.01320 1.01942 1.02097 1.03205 Alpha virt. eigenvalues -- 1.04223 1.05023 1.05481 1.05768 1.06763 Alpha virt. eigenvalues -- 1.07216 1.07744 1.09020 1.09578 1.10496 Alpha virt. eigenvalues -- 1.11115 1.11347 1.11500 1.12552 1.13935 Alpha virt. eigenvalues -- 1.15045 1.16491 1.17083 1.17147 1.18896 Alpha virt. eigenvalues -- 1.19544 1.20373 1.21047 1.21429 1.22836 Alpha virt. eigenvalues -- 1.23311 1.24188 1.24368 1.25925 1.27407 Alpha virt. eigenvalues -- 1.28326 1.29104 1.29757 1.30223 1.30666 Alpha virt. eigenvalues -- 1.31408 1.31889 1.32608 1.33283 1.33356 Alpha virt. eigenvalues -- 1.34873 1.35157 1.35847 1.36201 1.37183 Alpha virt. eigenvalues -- 1.38328 1.39034 1.39696 1.40177 1.40372 Alpha virt. eigenvalues -- 1.41992 1.42524 1.42909 1.43157 1.44994 Alpha virt. eigenvalues -- 1.45509 1.45881 1.47283 1.47598 1.48940 Alpha virt. eigenvalues -- 1.49047 1.50520 1.51585 1.52348 1.52906 Alpha virt. eigenvalues -- 1.53330 1.55169 1.56532 1.57455 1.60046 Alpha virt. eigenvalues -- 1.60742 1.61997 1.63718 1.64902 1.67647 Alpha virt. eigenvalues -- 1.69115 1.69381 1.73327 1.75610 1.76598 Alpha virt. eigenvalues -- 1.77650 1.79307 1.80442 1.83943 1.84966 Alpha virt. eigenvalues -- 1.87318 1.90197 1.90951 1.92785 1.93941 Alpha virt. eigenvalues -- 1.95221 1.95634 1.98410 1.98656 1.99193 Alpha virt. eigenvalues -- 2.01627 2.03864 2.04942 2.05356 2.06824 Alpha virt. eigenvalues -- 2.08389 2.10607 2.11556 2.12815 2.13619 Alpha virt. eigenvalues -- 2.14101 2.15867 2.16283 2.17348 2.19496 Alpha virt. eigenvalues -- 2.20733 2.21143 2.22024 2.22661 2.24063 Alpha virt. eigenvalues -- 2.25318 2.26161 2.26950 2.28697 2.29188 Alpha virt. eigenvalues -- 2.29862 2.30327 2.31253 2.31754 2.32998 Alpha virt. eigenvalues -- 2.33188 2.34820 2.36706 2.37331 2.38474 Alpha virt. eigenvalues -- 2.39294 2.40538 2.41708 2.42337 2.43141 Alpha virt. eigenvalues -- 2.44057 2.46049 2.46153 2.46308 2.47835 Alpha virt. eigenvalues -- 2.49287 2.50329 2.50538 2.51192 2.51849 Alpha virt. eigenvalues -- 2.53171 2.54419 2.55270 2.56314 2.56534 Alpha virt. eigenvalues -- 2.58332 2.59314 2.59620 2.61303 2.62954 Alpha virt. eigenvalues -- 2.63340 2.65152 2.66617 2.67327 2.67672 Alpha virt. eigenvalues -- 2.67863 2.68372 2.69032 2.70153 2.70412 Alpha virt. eigenvalues -- 2.71182 2.71712 2.72423 2.72755 2.72847 Alpha virt. eigenvalues -- 2.74243 2.74746 2.75623 2.76340 2.77474 Alpha virt. eigenvalues -- 2.78536 2.78998 2.79504 2.80769 2.81676 Alpha virt. eigenvalues -- 2.81804 2.82671 2.83399 2.83867 2.85577 Alpha virt. eigenvalues -- 2.85865 2.86391 2.87448 2.88096 2.89035 Alpha virt. eigenvalues -- 2.89685 2.90176 2.91182 2.91861 2.92507 Alpha virt. eigenvalues -- 2.93109 2.93543 2.93958 2.94817 2.95001 Alpha virt. eigenvalues -- 2.95766 2.96407 2.97617 2.98693 2.99658 Alpha virt. eigenvalues -- 3.00312 3.00786 3.01635 3.02149 3.02329 Alpha virt. eigenvalues -- 3.02996 3.03263 3.04190 3.05752 3.06006 Alpha virt. eigenvalues -- 3.06231 3.06471 3.06761 3.07535 3.08125 Alpha virt. eigenvalues -- 3.08577 3.09717 3.10334 3.10834 3.11324 Alpha virt. eigenvalues -- 3.11921 3.12559 3.12949 3.13384 3.13845 Alpha virt. eigenvalues -- 3.14869 3.15061 3.15912 3.16348 3.17317 Alpha virt. eigenvalues -- 3.17760 3.18281 3.18907 3.19444 3.20043 Alpha virt. eigenvalues -- 3.20715 3.21333 3.22647 3.23924 3.24631 Alpha virt. eigenvalues -- 3.24870 3.25971 3.26928 3.28159 3.28940 Alpha virt. eigenvalues -- 3.29349 3.30195 3.30715 3.31768 3.32311 Alpha virt. eigenvalues -- 3.33402 3.34128 3.34507 3.35070 3.35796 Alpha virt. eigenvalues -- 3.36080 3.36421 3.37525 3.37971 3.38119 Alpha virt. eigenvalues -- 3.38794 3.38843 3.40152 3.41296 3.42453 Alpha virt. eigenvalues -- 3.42611 3.43067 3.44075 3.44743 3.45065 Alpha virt. eigenvalues -- 3.45882 3.46539 3.47786 3.49000 3.49695 Alpha virt. eigenvalues -- 3.50169 3.51291 3.53057 3.53673 3.53873 Alpha virt. eigenvalues -- 3.54926 3.56546 3.57492 3.58862 3.60260 Alpha virt. eigenvalues -- 3.60962 3.62215 3.63278 3.64669 3.65562 Alpha virt. eigenvalues -- 3.66186 3.66812 3.67551 3.68593 3.69371 Alpha virt. eigenvalues -- 3.70131 3.70525 3.70929 3.71713 3.72908 Alpha virt. eigenvalues -- 3.73729 3.74239 3.74803 3.75603 3.76559 Alpha virt. eigenvalues -- 3.77750 3.78238 3.79264 3.79872 3.80146 Alpha virt. eigenvalues -- 3.81241 3.82027 3.82693 3.83285 3.83817 Alpha virt. eigenvalues -- 3.84148 3.85175 3.86281 3.86740 3.88515 Alpha virt. eigenvalues -- 3.88865 3.89001 3.90503 3.91063 3.91529 Alpha virt. eigenvalues -- 3.93607 3.93918 3.95895 3.97383 3.98489 Alpha virt. eigenvalues -- 3.99089 3.99645 3.99977 4.00747 4.02476 Alpha virt. eigenvalues -- 4.04428 4.04865 4.05067 4.05569 4.06055 Alpha virt. eigenvalues -- 4.07345 4.07966 4.09370 4.10210 4.10862 Alpha virt. eigenvalues -- 4.11636 4.13029 4.14503 4.15271 4.16262 Alpha virt. eigenvalues -- 4.16805 4.17635 4.18363 4.18916 4.19595 Alpha virt. eigenvalues -- 4.19848 4.21427 4.21940 4.22202 4.23187 Alpha virt. eigenvalues -- 4.24762 4.25747 4.26798 4.27363 4.28006 Alpha virt. eigenvalues -- 4.28587 4.29526 4.30134 4.30794 4.31163 Alpha virt. eigenvalues -- 4.31624 4.33280 4.33750 4.35580 4.36361 Alpha virt. eigenvalues -- 4.37454 4.38718 4.39922 4.40119 4.44176 Alpha virt. eigenvalues -- 4.46129 4.47065 4.48023 4.50711 4.51763 Alpha virt. eigenvalues -- 4.54036 4.56250 4.56514 4.59238 4.61388 Alpha virt. eigenvalues -- 4.63297 4.63968 4.65019 4.67467 4.67609 Alpha virt. eigenvalues -- 4.68462 4.69555 4.69747 4.71141 4.71998 Alpha virt. eigenvalues -- 4.74130 4.74872 4.74994 4.76269 4.77769 Alpha virt. eigenvalues -- 4.79667 4.80003 4.83054 4.85424 4.87891 Alpha virt. eigenvalues -- 4.88150 4.89803 4.90055 4.92240 4.92410 Alpha virt. eigenvalues -- 4.94398 4.95773 4.96030 4.97544 4.98029 Alpha virt. eigenvalues -- 4.99316 5.00924 5.03531 5.04275 5.05850 Alpha virt. eigenvalues -- 5.07209 5.09634 5.11389 5.12119 5.13174 Alpha virt. eigenvalues -- 5.14074 5.15225 5.16275 5.22263 5.22489 Alpha virt. eigenvalues -- 5.24968 5.26917 5.29301 5.34714 5.35633 Alpha virt. eigenvalues -- 5.36359 5.37568 5.40562 5.43235 5.47629 Alpha virt. eigenvalues -- 5.48651 5.51575 5.55687 5.60288 5.61603 Alpha virt. eigenvalues -- 5.64543 5.66464 5.66563 5.68007 5.71191 Alpha virt. eigenvalues -- 5.71340 5.73621 5.78207 5.78857 5.79630 Alpha virt. eigenvalues -- 5.80929 5.84012 5.86033 5.88923 5.91334 Alpha virt. eigenvalues -- 5.93708 5.99259 6.01858 6.03815 6.09730 Alpha virt. eigenvalues -- 6.11286 6.11960 6.17394 6.20766 6.22351 Alpha virt. eigenvalues -- 6.28355 6.33786 6.35635 6.40766 6.48037 Alpha virt. eigenvalues -- 6.52924 6.62522 6.67880 6.72479 6.73538 Alpha virt. eigenvalues -- 6.74627 6.79862 6.81312 6.87299 6.87777 Alpha virt. eigenvalues -- 6.96923 7.02016 7.09547 7.13048 7.14149 Alpha virt. eigenvalues -- 7.19605 7.26475 7.48095 8.44533 9.14160 Alpha virt. eigenvalues -- 10.74790 11.13861 11.53142 11.71894 11.92713 Alpha virt. eigenvalues -- 12.46025 12.49335 12.80575 12.86901 12.96555 Alpha virt. eigenvalues -- 13.17489 13.40074 13.54969 13.87756 14.38168 Alpha virt. eigenvalues -- 15.46868 15.54111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.535516 0.336413 -0.064739 -0.064042 0.327785 0.005473 2 O 0.336413 7.802748 0.386055 -0.116875 -0.038242 0.009481 3 C -0.064739 0.386055 5.105530 0.286082 -0.120791 0.010150 4 C -0.064042 -0.116875 0.286082 5.060257 0.402145 0.391660 5 O 0.327785 -0.038242 -0.120791 0.402145 7.797469 -0.045938 6 C 0.005473 0.009481 0.010150 0.391660 -0.045938 5.045375 7 C -0.000915 -0.000416 -0.052854 -0.041506 0.004374 0.472175 8 C -0.000665 0.002842 -0.064754 -0.062362 -0.001587 -0.045274 9 C 0.005481 -0.039618 0.364492 0.009961 0.012348 -0.040258 10 H -0.000487 0.001416 -0.037074 0.011334 0.000021 -0.002254 11 C 0.000018 -0.000100 0.008043 -0.001461 -0.000006 0.005108 12 O -0.000001 0.000001 0.004571 0.000093 0.000000 -0.000210 13 C -0.000001 0.000002 0.000198 -0.000139 0.000000 -0.002000 14 C 0.000000 0.000000 -0.000030 -0.000008 0.000000 0.000043 15 C 0.000000 0.000000 0.000002 0.000000 0.000000 -0.000002 16 C 0.000000 0.000000 0.000002 0.000000 0.000000 0.000003 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 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 -0.000001 0.000000 0.000000 0.000003 26 H 0.000000 0.000000 0.000001 -0.000001 0.000000 -0.000010 27 H 0.000000 0.000000 -0.000182 0.000010 0.000000 0.000665 28 H 0.000020 0.000006 -0.001650 0.009110 -0.000091 -0.041794 29 H -0.000486 -0.000035 0.010482 -0.054519 0.001353 0.425299 30 H 0.392422 -0.054513 0.006397 0.005867 -0.053784 0.002578 31 H 0.405982 -0.032983 0.001947 0.001182 -0.031590 -0.000967 7 8 9 10 11 12 1 C -0.000915 -0.000665 0.005481 -0.000487 0.000018 -0.000001 2 O -0.000416 0.002842 -0.039618 0.001416 -0.000100 0.000001 3 C -0.052854 -0.064754 0.364492 -0.037074 0.008043 0.004571 4 C -0.041506 -0.062362 0.009961 0.011334 -0.001461 0.000093 5 O 0.004374 -0.001587 0.012348 0.000021 -0.000006 0.000000 6 C 0.472175 -0.045274 -0.040258 -0.002254 0.005108 -0.000210 7 C 4.998090 0.445422 -0.066936 0.005472 -0.044021 0.003674 8 C 0.445422 5.544947 0.320319 -0.061790 0.245454 -0.149471 9 C -0.066936 0.320319 5.177769 0.407207 -0.035011 0.027525 10 H 0.005472 -0.061790 0.407207 0.505524 -0.003719 0.018594 11 C -0.044021 0.245454 -0.035011 -0.003719 4.638669 0.665344 12 O 0.003674 -0.149471 0.027525 0.018594 0.665344 7.858810 13 C -0.021571 -0.114237 0.025705 0.002318 0.381792 -0.097284 14 C -0.000931 0.007718 -0.001356 -0.000136 -0.064710 0.007255 15 C -0.000156 -0.000855 0.000226 0.000029 -0.002946 -0.008205 16 C 0.000114 0.000444 -0.000104 -0.000036 0.005148 -0.016419 17 C 0.000008 0.000165 -0.000024 -0.000008 0.000033 0.001581 18 C 0.000000 0.000005 0.000000 0.000000 -0.000016 -0.000039 19 C 0.000000 -0.000005 0.000000 0.000000 0.000008 0.000015 20 C 0.000004 -0.000110 0.000007 0.000001 0.000431 -0.000094 21 H -0.000003 0.000012 0.000000 0.000000 0.000022 -0.000001 22 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 24 H 0.000000 -0.000004 0.000000 0.000000 0.000055 -0.000033 25 H -0.000200 0.003634 0.000002 0.000056 -0.009618 0.028621 26 H -0.000003 -0.000778 0.000064 0.000004 0.006161 -0.000428 27 H 0.001036 0.013521 -0.002700 -0.000197 -0.046033 0.003323 28 H 0.426726 -0.063758 0.006622 -0.000099 -0.006044 0.000187 29 H -0.045282 0.007721 -0.003018 0.000037 0.000065 0.000003 30 H -0.000175 -0.000037 0.002896 0.000009 0.000004 0.000000 31 H 0.000078 -0.000002 -0.000855 -0.000007 -0.000003 0.000000 13 14 15 16 17 18 1 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000198 -0.000030 0.000002 0.000002 0.000000 0.000000 4 C -0.000139 -0.000008 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C -0.002000 0.000043 -0.000002 0.000003 0.000000 0.000000 7 C -0.021571 -0.000931 -0.000156 0.000114 0.000008 0.000000 8 C -0.114237 0.007718 -0.000855 0.000444 0.000165 0.000005 9 C 0.025705 -0.001356 0.000226 -0.000104 -0.000024 0.000000 10 H 0.002318 -0.000136 0.000029 -0.000036 -0.000008 0.000000 11 C 0.381792 -0.064710 -0.002946 0.005148 0.000033 -0.000016 12 O -0.097284 0.007255 -0.008205 -0.016419 0.001581 -0.000039 13 C 5.218401 0.531453 -0.052016 -0.011919 -0.001478 0.000270 14 C 0.531453 4.977856 0.371371 -0.041822 0.008393 -0.001283 15 C -0.052016 0.371371 5.076677 0.412037 -0.067705 -0.029149 16 C -0.011919 -0.041822 0.412037 5.008803 0.479193 -0.057584 17 C -0.001478 0.008393 -0.067705 0.479193 4.951490 0.485052 18 C 0.000270 -0.001283 -0.029149 -0.057584 0.485052 4.936483 19 C -0.000886 0.008338 -0.053855 -0.036627 -0.058141 0.483854 20 C 0.003036 -0.052772 0.430604 -0.035346 -0.039181 -0.055953 21 H 0.001371 -0.001128 -0.072201 0.006031 -0.001265 0.007096 22 H 0.000002 -0.000278 0.009074 -0.001701 0.006898 -0.053093 23 H -0.000001 0.000050 -0.001493 0.007651 -0.052989 0.438363 24 H -0.000034 -0.000092 0.008276 -0.050368 0.437155 -0.054218 25 H 0.001505 -0.006481 -0.052664 0.414733 -0.032336 0.005654 26 H -0.048007 0.434707 -0.061937 0.002071 -0.000382 -0.000006 27 H 0.382999 -0.029993 0.005270 0.000254 0.000062 -0.000005 28 H 0.013633 -0.000255 -0.000082 -0.000046 -0.000001 0.000001 29 H -0.000015 0.000001 0.000000 0.000000 0.000000 0.000000 30 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000004 -0.000003 0.000000 0.000000 0.000000 8 C -0.000005 -0.000110 0.000012 0.000000 0.000000 -0.000004 9 C 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 11 C 0.000008 0.000431 0.000022 -0.000001 0.000000 0.000055 12 O 0.000015 -0.000094 -0.000001 0.000000 0.000001 -0.000033 13 C -0.000886 0.003036 0.001371 0.000002 -0.000001 -0.000034 14 C 0.008338 -0.052772 -0.001128 -0.000278 0.000050 -0.000092 15 C -0.053855 0.430604 -0.072201 0.009074 -0.001493 0.008276 16 C -0.036627 -0.035346 0.006031 -0.001701 0.007651 -0.050368 17 C -0.058141 -0.039181 -0.001265 0.006898 -0.052989 0.437155 18 C 0.483854 -0.055953 0.007096 -0.053093 0.438363 -0.054218 19 C 4.915570 0.496743 -0.043954 0.438169 -0.052700 0.006613 20 C 0.496743 4.981416 0.436869 -0.053748 0.007680 -0.001168 21 H -0.043954 0.436869 0.575295 -0.009263 -0.000278 0.000063 22 H 0.438169 -0.053748 -0.009263 0.572575 -0.008085 -0.000273 23 H -0.052700 0.007680 -0.000278 -0.008085 0.567278 -0.008114 24 H 0.006613 -0.001168 0.000063 -0.000273 -0.008114 0.565683 25 H -0.001243 0.005238 -0.000150 0.000043 -0.000147 -0.007324 26 H 0.000891 -0.001680 0.003203 -0.000039 -0.000002 0.000024 27 H 0.000026 -0.000442 -0.000090 0.000000 0.000000 -0.000001 28 H 0.000000 -0.000009 0.000008 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000020 -0.000486 0.392422 2 O 0.000000 0.000000 0.000000 0.000006 -0.000035 -0.054513 3 C -0.000001 0.000001 -0.000182 -0.001650 0.010482 0.006397 4 C 0.000000 -0.000001 0.000010 0.009110 -0.054519 0.005867 5 O 0.000000 0.000000 0.000000 -0.000091 0.001353 -0.053784 6 C 0.000003 -0.000010 0.000665 -0.041794 0.425299 0.002578 7 C -0.000200 -0.000003 0.001036 0.426726 -0.045282 -0.000175 8 C 0.003634 -0.000778 0.013521 -0.063758 0.007721 -0.000037 9 C 0.000002 0.000064 -0.002700 0.006622 -0.003018 0.002896 10 H 0.000056 0.000004 -0.000197 -0.000099 0.000037 0.000009 11 C -0.009618 0.006161 -0.046033 -0.006044 0.000065 0.000004 12 O 0.028621 -0.000428 0.003323 0.000187 0.000003 0.000000 13 C 0.001505 -0.048007 0.382999 0.013633 -0.000015 0.000001 14 C -0.006481 0.434707 -0.029993 -0.000255 0.000001 0.000000 15 C -0.052664 -0.061937 0.005270 -0.000082 0.000000 0.000000 16 C 0.414733 0.002071 0.000254 -0.000046 0.000000 0.000000 17 C -0.032336 -0.000382 0.000062 -0.000001 0.000000 0.000000 18 C 0.005654 -0.000006 -0.000005 0.000001 0.000000 0.000000 19 C -0.001243 0.000891 0.000026 0.000000 0.000000 0.000000 20 C 0.005238 -0.001680 -0.000442 -0.000009 0.000000 0.000000 21 H -0.000150 0.003203 -0.000090 0.000008 0.000000 0.000000 22 H 0.000043 -0.000039 0.000000 0.000000 0.000000 0.000000 23 H -0.000147 -0.000002 0.000000 0.000000 0.000000 0.000000 24 H -0.007324 0.000024 -0.000001 0.000000 0.000000 0.000000 25 H 0.489918 -0.000246 -0.000082 -0.000010 0.000000 0.000000 26 H -0.000246 0.568856 -0.013738 0.000116 0.000000 0.000000 27 H -0.000082 -0.013738 0.547450 -0.004850 0.000003 0.000000 28 H -0.000010 0.000116 -0.004850 0.546162 -0.007896 -0.000004 29 H 0.000000 0.000000 0.000003 -0.007896 0.543750 0.000063 30 H 0.000000 0.000000 0.000000 -0.000004 0.000063 0.686498 31 H 0.000000 0.000000 0.000000 0.000001 -0.000035 -0.080956 31 1 C 0.405982 2 O -0.032983 3 C 0.001947 4 C 0.001182 5 O -0.031590 6 C -0.000967 7 C 0.000078 8 C -0.000002 9 C -0.000855 10 H -0.000007 11 C -0.000003 12 O 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000001 29 H -0.000035 30 H -0.080956 31 H 0.626755 Mulliken charges: 1 1 C 0.122225 2 O -0.256181 3 C 0.158123 4 C 0.163211 5 O -0.253466 6 C -0.189308 7 C -0.082205 8 C -0.026514 9 C -0.170744 10 H 0.153786 11 C 0.257331 12 O -0.347412 13 C -0.213096 14 C -0.145912 15 C 0.089699 16 C -0.084512 17 C -0.116520 18 C -0.105433 19 C -0.102815 20 C -0.121525 21 H 0.098363 22 H 0.099720 23 H 0.102785 24 H 0.103760 25 H 0.161093 26 H 0.111158 27 H 0.143693 28 H 0.124000 29 H 0.122509 30 H 0.092734 31 H 0.111452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.326412 2 O -0.256181 3 C 0.158123 4 C 0.163211 5 O -0.253466 6 C -0.066799 7 C 0.041795 8 C -0.026514 9 C -0.016958 11 C 0.257331 12 O -0.347412 13 C -0.069403 14 C -0.034754 15 C 0.089699 16 C 0.076581 17 C -0.012760 18 C -0.002649 19 C -0.003095 20 C -0.023162 Electronic spatial extent (au): = 7443.7678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3559 Y= 1.9509 Z= -1.3929 Tot= 2.7540 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.4076 YY= -102.7199 ZZ= -111.8611 XY= 4.7424 XZ= -0.9120 YZ= 3.3132 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.9219 YY= -1.3904 ZZ= -10.5316 XY= 4.7424 XZ= -0.9120 YZ= 3.3132 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -93.6758 YYY= 5.1599 ZZZ= -2.3730 XYY= 6.8176 XXY= -31.1631 XXZ= -52.7334 XZZ= -21.3231 YZZ= -2.9321 YYZ= -4.5909 XYZ= -1.2254 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7728.7257 YYYY= -867.0940 ZZZZ= -478.3865 XXXY= 211.3591 XXXZ= -123.0458 YYYX= -23.0726 YYYZ= -6.3753 ZZZX= 27.5303 ZZZY= -1.2955 XXYY= -1519.1662 XXZZ= -1512.7059 YYZZ= -229.4948 XXYZ= 57.2640 YYXZ= 12.3379 ZZXY= 22.1258 N-N= 1.259297284828D+03 E-N=-4.481067679876D+03 KE= 8.378110559770D+02 1\1\GINC-COMPUTE-0-10\SP\RM062X\CC-pVTZ\C16H12O3\BESSELMAN\27-May-2016 \0\\#N M062X/cc-pVTZ NMR Geom=Connectivity\\C16H12O3 cis-3,4-methylene dioxychalcone\\0,1\C\O,1,1.4199739\C,2,1.3667278,1,105.8653\C,3,1.3907 299,2,109.13999,1,9.4284712,0\O,1,1.4257363,2,107.36943,3,-14.785148,0 \C,4,1.3714066,5,128.43467,1,172.4198,0\C,6,1.3977374,4,116.60289,5,17 8.24316,0\C,7,1.3892991,6,121.63363,4,0.2025676,0\C,3,1.3649114,4,122. 01143,5,-178.80687,0\H,9,1.0798288,3,122.86809,4,-179.6014,0\C,8,1.494 5594,9,117.11726,3,-178.75979,0\O,11,1.2134432,8,119.92763,9,11.865782 ,0\C,11,1.4859777,8,116.8686,9,-165.97778,0\C,13,1.3386762,11,129.5909 7,8,-140.03862,0\C,14,1.4692543,13,133.14545,11,1.7943283,0\C,15,1.397 2153,14,125.1732,13,-29.146604,0\C,16,1.386836,15,120.17924,14,-179.98 042,0\C,17,1.3872454,16,120.76562,15,0.0994731,0\C,18,1.38822,17,119.6 1933,16,0.7388125,0\C,19,1.3834099,18,119.76795,17,-0.2182232,0\H,20,1 .0830968,19,119.66578,18,179.47075,0\H,19,1.0815513,18,120.26514,17,17 9.27199,0\H,18,1.0817109,17,120.25428,16,179.96688,0\H,17,1.081563,16, 119.29367,15,179.64589,0\H,16,1.0774449,15,119.43148,14,-1.0174431,0\H ,14,1.0866211,13,114.39391,11,176.83902,0\H,13,1.0833576,11,114.04873, 8,36.907234,0\H,7,1.0805703,8,119.67873,9,-178.11749,0\H,6,1.079601,7, 122.08636,8,-179.7802,0\H,1,1.0933554,2,109.62741,3,103.72786,0\H,1,1. 0873639,2,109.62504,3,-133.50627,0\\Version=EM64L-G09RevD.01\State=1-A \HF=-842.5238928\RMSD=5.494e-09\Dipole=0.3369723,0.0363739,-1.029128\Q uadrupole=5.6189765,-3.6365702,-1.9824063,-0.1921338,6.7145658,-4.4658 636\PG=C01 [X(C16H12O3)]\\@ MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 4 hours 27 minutes 55.2 seconds. File lengths (MBytes): RWF= 319 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 09 at Fri May 27 06:31:58 2016.