Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124564/Gau-17284.inp" -scrdir="/scratch/webmo-13362/124564/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17285. 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 23-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N M062X/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; ------------------------------------------------------ trans-3-(1,3-Benzodioxol-5-yl)-1-phenyl-2-propen-1-one ------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 C 7 B9 8 A8 3 D7 0 C 10 B10 7 A9 8 D8 0 C 11 B11 10 A10 7 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 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 H 18 B18 17 A17 16 D16 0 H 17 B19 16 A18 15 D17 0 H 16 B20 15 A19 14 D18 0 H 15 B21 14 A20 13 D19 0 H 14 B22 13 A21 12 D20 0 O 12 B23 11 A22 10 D21 0 H 11 B24 10 A23 7 D22 0 H 10 B25 7 A24 8 D23 0 H 6 B26 7 A25 8 D24 0 H 5 B27 6 A26 7 D25 0 O 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.42253 B2 1.36788 B3 1.3858 B4 1.37493 B5 1.39403 B6 1.39629 B7 1.36929 B8 1.0823 B9 1.46247 B10 1.33643 B11 1.48441 B12 1.49962 B13 1.39461 B14 1.38423 B15 1.39102 B16 1.38775 B17 1.38852 B18 1.08238 B19 1.08267 B20 1.083 B21 1.08277 B22 1.08253 B23 1.21364 B24 1.0813 B25 1.08731 B26 1.08175 B27 1.0812 B28 1.42577 B29 1.09467 B30 1.08732 A1 105.19927 A2 109.31013 A3 121.78137 A4 116.88851 A5 122.03839 A6 121.95372 A7 121.34096 A8 117.7142 A9 127.66594 A10 119.5361 A11 118.595 A12 117.71449 A13 120.40912 A14 119.98495 A15 119.9699 A16 120.04469 A17 119.15941 A18 120.10984 A19 120.07688 A20 119.98127 A21 118.30152 A22 121.51547 A23 121.77273 A24 116.14245 A25 119.56909 A26 121.89361 A27 107.26674 A28 109.40575 A29 109.52272 D1 11.5137 D2 178.22704 D3 0.13818 D4 -0.28472 D5 0.03407 D6 179.69604 D7 -179.98534 D8 -175.626 D9 -179.08468 D10 -173.08346 D11 -161.71622 D12 -179.40303 D13 0.81002 D14 -0.06472 D15 -0.66452 D16 179.00141 D17 179.1861 D18 179.68981 D19 -179.39226 D20 0.58756 D21 7.74722 D22 -0.30064 D23 4.08032 D24 -179.0973 D25 179.83299 D26 -18.28848 D27 99.99632 D28 -136.90127 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 1.422533 3 6 0 1.320028 0.000000 1.781159 4 6 0 2.098238 0.261047 0.664614 5 6 0 3.467689 0.355782 0.742472 6 6 0 4.041777 0.173839 1.999703 7 6 0 3.271729 -0.086838 3.134915 8 6 0 1.870079 -0.177257 3.022519 9 1 0 1.252427 -0.375902 3.888788 10 6 0 3.861436 -0.276146 4.459770 11 6 0 5.146301 -0.154470 4.806714 12 6 0 5.552284 -0.409739 6.211521 13 6 0 6.966576 -0.116143 6.614556 14 6 0 7.442881 -0.705169 7.785504 15 6 0 8.735806 -0.462398 8.216193 16 6 0 9.562987 0.386915 7.488605 17 6 0 9.091751 0.989233 6.330588 18 6 0 7.799872 0.733839 5.890342 19 1 0 7.441503 1.223953 4.994289 20 1 0 9.729202 1.660973 5.769698 21 1 0 10.573147 0.581852 7.826928 22 1 0 9.101682 -0.931139 9.121069 23 1 0 6.776904 -1.351914 8.342342 24 8 0 4.772783 -0.860479 7.025244 25 1 0 5.908364 0.107624 4.085763 26 1 0 3.172218 -0.543112 5.257240 27 1 0 5.118697 0.228205 2.086113 28 1 0 4.066035 0.560158 -0.134575 29 8 0 1.292739 0.427244 -0.423196 30 1 0 -0.179222 -1.016802 -0.363709 31 1 0 -0.748289 0.700206 -0.363360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422533 0.000000 3 C 2.216980 1.367876 0.000000 4 C 2.216407 2.246150 1.385795 0.000000 5 C 3.564087 3.551610 2.412033 1.374930 0.000000 6 C 4.512759 4.086479 2.736038 2.359537 1.394027 7 C 4.532047 3.693779 2.376834 2.756899 2.440922 8 C 3.558685 2.467503 1.369289 2.409125 2.834626 9 H 4.102749 2.791468 2.141956 3.393582 3.916893 10 C 5.905632 4.920544 3.702698 4.219082 3.791131 11 C 7.043633 6.161246 4.880391 5.159489 4.426755 12 C 8.341387 7.343715 6.140684 6.568757 5.902716 13 C 9.607238 8.689291 7.433622 7.697064 6.851737 14 C 10.793878 9.817389 8.604578 8.955772 8.156719 15 C 12.001414 11.076187 9.829407 10.080030 9.180358 16 C 12.152350 11.331268 10.033495 10.114601 9.091970 17 C 11.122718 10.379187 9.059557 9.030102 7.953513 18 C 9.801666 9.018749 7.707937 7.748574 6.738791 19 H 9.045272 8.344547 7.021020 6.944332 5.884119 20 H 11.432656 10.784899 9.454179 9.287265 8.135298 21 H 13.167794 12.375228 11.068429 11.100709 10.036342 22 H 12.919038 11.957219 10.737572 11.044508 10.178356 23 H 10.832764 9.779461 8.640272 9.134498 8.463164 24 O 8.536623 7.410146 6.337380 6.990610 6.531140 25 H 7.184275 6.481755 5.135720 5.122974 4.146815 26 H 6.164131 5.006288 3.976019 4.784592 4.612857 27 H 5.532179 5.166573 3.817718 3.338399 2.132481 28 H 4.106645 4.389875 3.394756 2.144853 1.081202 29 O 1.425765 2.293562 2.245543 1.363738 2.468664 30 H 1.094665 2.063169 2.807507 2.806630 4.050628 31 H 1.087316 2.059038 3.060585 3.058155 4.372181 6 7 8 9 10 6 C 0.000000 7 C 1.396292 0.000000 8 C 2.426045 1.409054 0.000000 9 H 3.413404 2.174733 1.082301 0.000000 10 C 2.507376 1.462474 2.457839 2.672620 0.000000 11 C 3.034315 2.512669 3.730617 4.006728 1.336433 12 C 4.512383 3.843267 4.876722 4.887229 2.438329 13 C 5.471326 5.075495 6.235443 6.336307 3.782936 14 C 6.768726 6.277644 7.349887 7.322194 4.906253 15 C 7.815589 7.471048 8.613580 8.644933 6.156694 16 C 7.788273 7.665440 8.913195 9.088782 6.490082 17 C 6.702512 6.726285 8.028485 8.323519 5.697134 18 C 5.438193 5.363764 6.649583 6.935905 4.310207 19 H 4.650636 4.749995 6.073881 6.487397 3.918276 20 H 6.983640 7.189985 8.525955 8.918654 6.316568 21 H 8.762524 8.704760 9.970055 10.163762 7.557843 22 H 8.805536 8.398525 9.489823 9.449648 7.043927 23 H 7.073747 6.403433 7.331935 7.162861 4.973087 24 O 5.182687 4.241031 4.991422 4.739734 2.784539 25 H 2.800032 2.809586 4.185618 4.685120 2.115910 26 H 3.446984 2.173097 2.612163 2.363518 1.087313 27 H 1.081748 2.147215 3.405111 4.308437 2.733007 28 H 2.169096 3.426236 3.915769 4.998005 4.674320 29 O 3.673128 4.103760 3.545659 4.386329 5.562043 30 H 4.981986 5.001427 4.046110 4.532561 6.335727 31 H 5.367110 5.386828 4.369207 4.820958 6.742804 11 12 13 14 15 11 C 0.000000 12 C 1.484408 0.000000 13 C 2.565768 1.499619 0.000000 14 C 3.801413 2.477712 1.394610 0.000000 15 C 4.960233 3.762484 2.411494 1.384227 0.000000 16 C 5.195455 4.283845 2.785386 2.403257 1.391022 17 C 4.381418 3.807771 2.412232 2.776067 2.406124 18 C 3.000797 2.542159 1.393319 2.406205 2.777865 19 H 2.683875 2.778444 2.155616 3.392992 3.860008 20 H 5.022565 4.682916 3.391759 3.858674 3.388344 21 H 6.254161 5.366736 3.868384 3.384776 2.148908 22 H 5.904398 4.619042 3.391976 2.141592 1.082767 23 H 4.073500 2.632068 2.132686 1.082531 2.155099 24 O 2.357931 1.213645 2.352749 2.780564 4.157208 25 H 1.081298 2.216597 2.750396 4.086986 5.037837 26 H 2.061800 2.567714 4.052377 4.965575 6.302017 27 H 2.747522 4.196900 4.903064 6.225438 7.151104 28 H 5.108229 6.589581 7.377079 8.702401 9.622250 29 O 6.522292 7.928666 9.056360 10.319368 11.438083 30 H 7.472489 8.743703 10.028450 11.162582 12.385467 31 H 7.887099 9.173782 10.434409 11.639344 12.841668 16 17 18 19 20 16 C 0.000000 17 C 1.387751 0.000000 18 C 2.404865 1.388522 0.000000 19 H 3.379784 2.136377 1.082383 0.000000 20 H 2.146042 1.082671 2.143933 2.454753 0.000000 21 H 1.083000 2.144651 3.385930 4.271222 2.471628 22 H 2.148256 3.387434 3.860629 4.942766 4.283050 23 H 3.393324 3.858321 3.377741 4.276242 4.940856 24 O 4.971593 4.749470 3.604597 3.948633 5.700895 25 H 5.001360 3.993798 2.688206 2.102885 4.455035 26 H 6.832705 6.208142 4.842169 4.628007 6.936472 27 H 6.997415 5.863437 4.681509 3.852847 6.072757 28 H 9.399966 8.200016 7.090228 6.175731 8.254919 29 O 11.445314 10.332184 9.071800 8.233541 10.537929 30 H 12.591262 11.609855 10.288044 9.581470 11.956841 31 H 12.964332 11.904574 10.591552 9.800582 12.178477 21 22 23 24 25 21 H 0.000000 22 H 2.475712 0.000000 23 H 4.291453 2.487582 0.000000 24 O 6.030526 4.810077 2.448010 0.000000 25 H 5.998451 6.052323 4.582911 3.296561 0.000000 26 H 7.914707 7.087896 4.813083 2.405903 3.046688 27 H 7.926731 8.166937 6.662344 5.069508 2.153303 28 H 10.282437 10.641835 9.102909 7.333533 4.627118 29 O 12.418311 12.406361 10.491717 8.321551 6.460408 30 H 13.610867 13.270401 11.148781 8.896259 7.623703 31 H 13.973896 13.770897 11.688840 9.354649 8.028505 26 27 28 29 30 26 H 0.000000 27 H 3.799968 0.000000 28 H 5.575642 2.479868 0.000000 29 O 6.061468 4.579761 2.791441 0.000000 30 H 6.561372 5.968218 4.534481 2.062881 0.000000 31 H 6.964723 6.375283 4.821792 2.060069 1.808855 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 6.016479 -0.142002 0.025663 2 8 0 5.046912 -1.101931 -0.376924 3 6 0 3.836692 -0.505807 -0.150896 4 6 0 4.031532 0.839948 0.116330 5 6 0 2.977678 1.692552 0.346311 6 6 0 1.698519 1.140233 0.301511 7 6 0 1.484988 -0.212797 0.030685 8 6 0 2.585994 -1.060915 -0.201509 9 1 0 2.445029 -2.112366 -0.415882 10 6 0 0.148221 -0.803602 -0.022554 11 6 0 -1.026819 -0.176150 0.085326 12 6 0 -2.284469 -0.962371 0.024986 13 6 0 -3.590326 -0.225921 -0.010173 14 6 0 -4.744124 -0.935234 0.322334 15 6 0 -5.980655 -0.313623 0.296323 16 6 0 -6.079536 1.022044 -0.079388 17 6 0 -4.938097 1.730850 -0.426612 18 6 0 -3.695972 1.111604 -0.385942 19 1 0 -2.817035 1.673091 -0.675346 20 1 0 -5.013958 2.766767 -0.732060 21 1 0 -7.046817 1.508454 -0.105101 22 1 0 -6.870836 -0.868257 0.565291 23 1 0 -4.644324 -1.977126 0.598694 24 8 0 -2.274294 -2.175958 0.018886 25 1 0 -1.089780 0.892799 0.235620 26 1 0 0.105671 -1.879767 -0.171915 27 1 0 0.852370 1.786144 0.493891 28 1 0 3.140184 2.741174 0.553633 29 8 0 5.364335 1.125088 0.070353 30 1 0 6.383036 -0.392856 1.026163 31 1 0 6.820202 -0.108520 -0.705886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4880379 0.1230082 0.1144571 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1228.0681071252 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= 585 RedAO= T EigKep= 1.11D-06 NBF= 585 NBsUse= 582 1.00D-06 EigRej= 5.86D-07 NBFU= 582 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RM062X) = -842.474528320 A.U. after 15 cycles NFock= 15 Conv=0.77D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 582 NBasis= 585 NAE= 66 NBE= 66 NFC= 0 NFV= 0 NROrb= 582 NOA= 66 NOB= 66 NVA= 516 NVB= 516 **** Warning!!: The largest alpha MO coefficient is 0.13867653D+03 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 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= 1.14D-12 3.33D-08 XBig12= 6.54D+02 4.00D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.14D-12 3.33D-08 XBig12= 5.27D+00 6.13D-01. 3 vectors produced by pass 2 Test12= 1.14D-12 3.33D-08 XBig12= 8.21D-02 8.48D-02. 3 vectors produced by pass 3 Test12= 1.14D-12 3.33D-08 XBig12= 1.41D-03 1.91D-02. 3 vectors produced by pass 4 Test12= 1.14D-12 3.33D-08 XBig12= 2.81D-05 1.46D-03. 3 vectors produced by pass 5 Test12= 1.14D-12 3.33D-08 XBig12= 3.82D-07 1.78D-04. 3 vectors produced by pass 6 Test12= 1.14D-12 3.33D-08 XBig12= 4.84D-09 1.68D-05. 3 vectors produced by pass 7 Test12= 1.14D-12 3.33D-08 XBig12= 6.15D-11 1.51D-06. 2 vectors produced by pass 8 Test12= 1.14D-12 3.33D-08 XBig12= 8.02D-13 1.14D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 26 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 82.4768 Anisotropy = 47.8973 XX= 80.6894 YX= 4.2596 ZX= 1.4065 XY= -0.2191 YY= 112.3330 ZY= 11.4011 XZ= 17.4246 YZ= 8.6480 ZZ= 54.4080 Eigenvalues: 50.0875 82.9345 114.4083 2 O Isotropic = 197.1302 Anisotropy = 143.9812 XX= 211.0662 YX= -86.7918 ZX= -15.9306 XY= -55.5750 YY= 208.2461 ZY= -3.8081 XZ= -35.9808 YZ= 60.9143 ZZ= 172.0783 Eigenvalues: 138.2487 160.0242 293.1177 3 C Isotropic = 20.9286 Anisotropy = 121.0421 XX= -31.1769 YX= 34.4444 ZX= 15.5760 XY= 48.8099 YY= -1.6759 ZY= -24.9624 XZ= 22.1686 YZ= -21.3986 ZZ= 95.6387 Eigenvalues: -65.7475 26.9100 101.6234 4 C Isotropic = 18.8600 Anisotropy = 125.5255 XX= -56.0408 YX= -22.2886 ZX= 4.8603 XY= -39.6196 YY= 15.4277 ZY= -15.4581 XZ= 7.9309 YZ= -22.6841 ZZ= 97.1931 Eigenvalues: -67.5861 21.6224 102.5437 5 C Isotropic = 61.1723 Anisotropy = 170.6750 XX= 35.6179 YX= -23.0001 ZX= 2.5861 XY= -5.9122 YY= -18.3803 ZY= -39.5337 XZ= 6.5369 YZ= -40.4100 ZZ= 166.2792 Eigenvalues: -29.3661 37.9273 174.9556 6 C Isotropic = 50.7943 Anisotropy = 194.2090 XX= -26.8610 YX= 39.1889 ZX= 20.5042 XY= 49.0758 YY= 7.7487 ZY= -39.5854 XZ= 15.7615 YZ= -36.6066 ZZ= 171.4953 Eigenvalues: -62.7416 34.8575 180.2670 7 C Isotropic = 39.0095 Anisotropy = 206.7221 XX= -55.4526 YX= -13.7318 ZX= 8.7540 XY= -20.5940 YY= 4.9283 ZY= -34.7235 XZ= 7.2797 YZ= -42.4437 ZZ= 167.5528 Eigenvalues: -60.0118 0.2161 176.8242 8 C Isotropic = 56.7355 Anisotropy = 157.0559 XX= 35.6980 YX= 10.3225 ZX= 8.5544 XY= -9.4766 YY= -18.4928 ZY= -37.7801 XZ= 2.8479 YZ= -38.9856 ZZ= 153.0013 Eigenvalues: -26.7328 35.4999 161.4394 9 H Isotropic = 24.4507 Anisotropy = 6.8342 XX= 28.9881 YX= 0.3029 ZX= -0.4100 XY= 0.1794 YY= 23.4902 ZY= 0.3069 XZ= -0.1187 YZ= 0.0081 ZZ= 20.8737 Eigenvalues: 20.8547 23.4905 29.0068 10 C Isotropic = 19.2832 Anisotropy = 195.8914 XX= -8.6449 YX= -56.6112 ZX= -5.7790 XY= -39.9896 YY= -78.5913 ZY= -32.1544 XZ= -1.2945 YZ= -33.4782 ZZ= 145.0859 Eigenvalues: -107.0390 15.0112 149.8775 11 C Isotropic = 52.0868 Anisotropy = 157.4798 XX= 46.5894 YX= -57.1333 ZX= -4.5877 XY= -46.2372 YY= -43.7867 ZY= -21.9399 XZ= -5.4969 YZ= -31.6916 ZZ= 153.4579 Eigenvalues: -70.3941 69.5812 157.0734 12 C Isotropic = -19.6966 Anisotropy = 181.0740 XX= -117.7278 YX= 3.0932 ZX= -7.9146 XY= 3.4277 YY= -41.4738 ZY= -2.1639 XZ= -16.7652 YZ= -8.4479 ZZ= 100.1116 Eigenvalues: -118.5382 -41.5711 101.0193 13 C Isotropic = 26.8691 Anisotropy = 204.3969 XX= -55.5864 YX= 43.3862 ZX= 15.3924 XY= 38.6587 YY= -5.8922 ZY= 39.7499 XZ= 30.5905 YZ= 61.2754 ZZ= 142.0859 Eigenvalues: -78.8200 -3.7064 163.1336 14 C Isotropic = 37.3110 Anisotropy = 226.6062 XX= 12.7271 YX= 9.7995 ZX= 18.1436 XY= 2.8042 YY= -66.3693 ZY= 72.3946 XZ= 29.3750 YZ= 67.1366 ZZ= 165.5751 Eigenvalues: -85.7375 9.2886 188.3818 15 C Isotropic = 38.3557 Anisotropy = 215.2629 XX= -49.1431 YX= -42.4642 ZX= 40.3861 XY= -42.1049 YY= 4.6168 ZY= 56.5278 XZ= 42.0707 YZ= 59.1205 ZZ= 159.5935 Eigenvalues: -89.3613 22.5641 181.8644 16 C Isotropic = 33.5015 Anisotropy = 215.9482 XX= -69.9565 YX= 50.7378 ZX= 15.3346 XY= 51.5679 YY= 7.3058 ZY= 43.4197 XZ= 11.0615 YZ= 44.3243 ZZ= 163.1551 Eigenvalues: -95.6733 18.7107 177.4669 17 C Isotropic = 40.6270 Anisotropy = 212.0209 XX= 27.3889 YX= 13.7849 ZX= 14.2392 XY= 15.0407 YY= -64.2263 ZY= 72.5201 XZ= 13.0544 YZ= 71.8956 ZZ= 158.7185 Eigenvalues: -86.4486 26.3555 181.9743 18 C Isotropic = 39.5845 Anisotropy = 208.4890 XX= -43.6199 YX= -41.2638 ZX= 40.0390 XY= -22.4550 YY= 5.8266 ZY= 56.6192 XZ= 41.7350 YZ= 53.8939 ZZ= 156.5468 Eigenvalues: -75.9792 16.1555 178.5772 19 H Isotropic = 23.1645 Anisotropy = 8.8856 XX= 25.5793 YX= -4.3061 ZX= 1.4033 XY= -2.8872 YY= 24.6144 ZY= -0.6194 XZ= 1.7401 YZ= -1.5068 ZZ= 19.2997 Eigenvalues: 18.9166 21.4886 29.0882 20 H Isotropic = 23.6853 Anisotropy = 7.0004 XX= 28.2861 YX= -0.1252 ZX= -0.7919 XY= 0.0719 YY= 22.2340 ZY= -0.4261 XZ= -0.6449 YZ= -0.7344 ZZ= 20.5359 Eigenvalues: 20.2961 22.4076 28.3523 21 H Isotropic = 23.7875 Anisotropy = 6.3278 XX= 23.3546 YX= 2.1941 ZX= -0.8598 XY= 2.3324 YY= 26.1653 ZY= -1.5237 XZ= -1.0421 YZ= -1.7529 ZZ= 21.8427 Eigenvalues: 21.2594 22.0972 28.0061 22 H Isotropic = 23.7213 Anisotropy = 6.4862 XX= 24.3126 YX= -2.4800 ZX= 0.2927 XY= -2.6966 YY= 25.9105 ZY= -1.0460 XZ= 0.6961 YZ= -1.3637 ZZ= 20.9409 Eigenvalues: 20.6602 22.4583 28.0455 23 H Isotropic = 22.9669 Anisotropy = 8.0380 XX= 28.1261 YX= -0.2108 ZX= -0.8625 XY= -0.5384 YY= 21.0588 ZY= 0.1808 XZ= -1.6135 YZ= 0.0908 ZZ= 19.7157 Eigenvalues: 19.5329 21.0422 28.3255 24 O Isotropic = -327.0085 Anisotropy = 1099.3454 XX= -422.3857 YX= 18.7090 ZX= -30.9083 XY= 7.0339 YY= -962.8631 ZY= -9.0832 XZ= -29.2384 YZ= -45.9947 ZZ= 404.2235 Eigenvalues: -963.6958 -423.2181 405.8885 25 H Isotropic = 23.4791 Anisotropy = 12.8697 XX= 31.5701 YX= -3.0721 ZX= -0.2204 XY= -0.7992 YY= 19.5410 ZY= -1.4827 XZ= 2.9159 YZ= -1.0732 ZZ= 19.3261 Eigenvalues: 18.1422 20.2362 32.0589 26 H Isotropic = 23.1551 Anisotropy = 9.3814 XX= 29.1830 YX= -1.7146 ZX= -0.6093 XY= -0.5579 YY= 20.3533 ZY= -0.3602 XZ= -1.2521 YZ= -0.2757 ZZ= 19.9291 Eigenvalues: 19.5609 20.4951 29.4094 27 H Isotropic = 23.6261 Anisotropy = 8.4578 XX= 26.9020 YX= 3.7604 ZX= 0.5955 XY= 2.6906 YY= 24.4864 ZY= 0.5116 XZ= 0.7762 YZ= 1.4053 ZZ= 19.4901 Eigenvalues: 19.3112 22.3026 29.2647 28 H Isotropic = 24.5053 Anisotropy = 5.6363 XX= 28.0058 YX= -1.0984 ZX= -0.6645 XY= -0.5868 YY= 24.6024 ZY= 0.7189 XZ= -0.3813 YZ= 0.6116 ZZ= 20.9079 Eigenvalues: 20.7723 24.4809 28.2629 29 O Isotropic = 189.0908 Anisotropy = 146.4801 XX= 241.8327 YX= 78.9871 ZX= 21.0942 XY= 60.8151 YY= 172.9720 ZY= 15.4231 XZ= -32.1878 YZ= -49.7270 ZZ= 152.4678 Eigenvalues: 124.4412 156.0871 286.7442 30 H Isotropic = 26.0291 Anisotropy = 7.9685 XX= 26.4223 YX= -0.7237 ZX= 3.7781 XY= -1.3334 YY= 26.8524 ZY= -0.1953 XZ= 7.0849 YZ= -0.5480 ZZ= 24.8127 Eigenvalues: 20.1037 26.6422 31.3415 31 H Isotropic = 25.5107 Anisotropy = 6.4850 XX= 29.2993 YX= 0.0277 ZX= -2.3677 XY= -0.1037 YY= 25.6058 ZY= 1.1249 XZ= -1.6713 YZ= 1.7174 ZZ= 21.6269 Eigenvalues: 20.7405 25.9576 29.8340 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68286 -19.68028 -19.60697 -10.67068 -10.62853 Alpha occ. eigenvalues -- -10.61870 -10.61554 -10.56633 -10.56405 -10.56235 Alpha occ. eigenvalues -- -10.56179 -10.55914 -10.55599 -10.55448 -10.55334 Alpha occ. eigenvalues -- -10.55093 -10.54910 -10.54776 -10.54536 -1.27296 Alpha occ. eigenvalues -- -1.17479 -1.16426 -0.98965 -0.97460 -0.91676 Alpha occ. eigenvalues -- -0.87356 -0.87108 -0.85552 -0.85092 -0.78599 Alpha occ. eigenvalues -- -0.75255 -0.72998 -0.72000 -0.70040 -0.67379 Alpha occ. eigenvalues -- -0.63451 -0.62429 -0.61877 -0.60815 -0.59193 Alpha occ. eigenvalues -- -0.57983 -0.55282 -0.53591 -0.53140 -0.52123 Alpha occ. eigenvalues -- -0.51926 -0.50386 -0.50027 -0.49640 -0.48660 Alpha occ. eigenvalues -- -0.48422 -0.48158 -0.46134 -0.45158 -0.44687 Alpha occ. eigenvalues -- -0.43968 -0.42636 -0.42140 -0.41652 -0.40864 Alpha occ. eigenvalues -- -0.35094 -0.32923 -0.31887 -0.31389 -0.31249 Alpha occ. eigenvalues -- -0.26794 Alpha virt. eigenvalues -- -0.05370 -0.00192 0.00501 0.00642 0.01225 Alpha virt. eigenvalues -- 0.01287 0.01822 0.02621 0.02898 0.03556 Alpha virt. eigenvalues -- 0.03708 0.04050 0.04829 0.05201 0.05340 Alpha virt. eigenvalues -- 0.05614 0.05807 0.07031 0.07376 0.07774 Alpha virt. eigenvalues -- 0.07902 0.08565 0.08985 0.09274 0.09627 Alpha virt. eigenvalues -- 0.10364 0.10903 0.11176 0.11815 0.12381 Alpha virt. eigenvalues -- 0.12782 0.13167 0.13522 0.13771 0.14181 Alpha virt. eigenvalues -- 0.14694 0.14741 0.15240 0.15586 0.16156 Alpha virt. eigenvalues -- 0.16596 0.16773 0.17035 0.17349 0.17460 Alpha virt. eigenvalues -- 0.17837 0.18051 0.18536 0.19334 0.19762 Alpha virt. eigenvalues -- 0.20286 0.20841 0.21002 0.21271 0.21369 Alpha virt. eigenvalues -- 0.21929 0.22011 0.22150 0.22570 0.22805 Alpha virt. eigenvalues -- 0.22957 0.23052 0.23254 0.23595 0.23727 Alpha virt. eigenvalues -- 0.24424 0.24743 0.25022 0.25259 0.25493 Alpha virt. eigenvalues -- 0.26227 0.26411 0.26777 0.27145 0.27666 Alpha virt. eigenvalues -- 0.27824 0.28090 0.28452 0.29485 0.30381 Alpha virt. eigenvalues -- 0.30475 0.31461 0.31762 0.32092 0.32378 Alpha virt. eigenvalues -- 0.32919 0.32980 0.33230 0.33560 0.34056 Alpha virt. eigenvalues -- 0.34380 0.34872 0.35356 0.36217 0.36751 Alpha virt. eigenvalues -- 0.37006 0.37896 0.38785 0.39171 0.40432 Alpha virt. eigenvalues -- 0.40918 0.41407 0.41983 0.42776 0.44548 Alpha virt. eigenvalues -- 0.46167 0.46728 0.47641 0.48165 0.49853 Alpha virt. eigenvalues -- 0.50539 0.50633 0.51578 0.51837 0.52338 Alpha virt. eigenvalues -- 0.52560 0.53490 0.54858 0.55058 0.55528 Alpha virt. eigenvalues -- 0.55609 0.56244 0.56496 0.56891 0.57315 Alpha virt. eigenvalues -- 0.57401 0.58149 0.58482 0.59414 0.59998 Alpha virt. eigenvalues -- 0.60746 0.61672 0.62050 0.62665 0.63265 Alpha virt. eigenvalues -- 0.64104 0.64610 0.65417 0.65620 0.65979 Alpha virt. eigenvalues -- 0.66731 0.67299 0.67904 0.68314 0.68513 Alpha virt. eigenvalues -- 0.68838 0.69047 0.69206 0.70075 0.70306 Alpha virt. eigenvalues -- 0.70615 0.71893 0.72344 0.72868 0.73100 Alpha virt. eigenvalues -- 0.73502 0.74575 0.74712 0.75875 0.76910 Alpha virt. eigenvalues -- 0.77174 0.78232 0.78896 0.79449 0.79836 Alpha virt. eigenvalues -- 0.80372 0.81024 0.81633 0.82203 0.82593 Alpha virt. eigenvalues -- 0.83088 0.83645 0.83834 0.84592 0.84977 Alpha virt. eigenvalues -- 0.85532 0.86172 0.86217 0.86884 0.87653 Alpha virt. eigenvalues -- 0.88277 0.88543 0.88947 0.89776 0.90124 Alpha virt. eigenvalues -- 0.90783 0.90845 0.91686 0.91896 0.93422 Alpha virt. eigenvalues -- 0.93815 0.94658 0.95885 0.96772 0.97349 Alpha virt. eigenvalues -- 0.97670 0.99192 1.00442 1.01308 1.01692 Alpha virt. eigenvalues -- 1.04394 1.05448 1.05650 1.07026 1.08312 Alpha virt. eigenvalues -- 1.09562 1.10352 1.11666 1.12391 1.13689 Alpha virt. eigenvalues -- 1.14700 1.14845 1.16199 1.17052 1.17185 Alpha virt. eigenvalues -- 1.18534 1.19778 1.20829 1.21108 1.22526 Alpha virt. eigenvalues -- 1.22762 1.23283 1.24137 1.24338 1.24589 Alpha virt. eigenvalues -- 1.25123 1.25486 1.26559 1.27570 1.27943 Alpha virt. eigenvalues -- 1.29327 1.29961 1.31453 1.32625 1.35162 Alpha virt. eigenvalues -- 1.35774 1.36049 1.36555 1.36878 1.37457 Alpha virt. eigenvalues -- 1.37852 1.38716 1.38906 1.39548 1.40637 Alpha virt. eigenvalues -- 1.41436 1.42193 1.42963 1.43649 1.46605 Alpha virt. eigenvalues -- 1.47527 1.49211 1.50775 1.51060 1.52039 Alpha virt. eigenvalues -- 1.53971 1.54463 1.56252 1.57402 1.58950 Alpha virt. eigenvalues -- 1.59676 1.60555 1.62114 1.63920 1.64595 Alpha virt. eigenvalues -- 1.66893 1.67451 1.68120 1.69287 1.69907 Alpha virt. eigenvalues -- 1.71779 1.74037 1.74739 1.76358 1.77361 Alpha virt. eigenvalues -- 1.78251 1.78385 1.79417 1.79872 1.80793 Alpha virt. eigenvalues -- 1.81936 1.82811 1.83919 1.86145 1.87566 Alpha virt. eigenvalues -- 1.88967 1.90344 1.93848 1.95474 1.96330 Alpha virt. eigenvalues -- 1.98417 2.01384 2.02520 2.03581 2.04014 Alpha virt. eigenvalues -- 2.05285 2.08349 2.10082 2.15465 2.17403 Alpha virt. eigenvalues -- 2.18912 2.22646 2.23696 2.23775 2.24835 Alpha virt. eigenvalues -- 2.27720 2.27948 2.28597 2.30226 2.36520 Alpha virt. eigenvalues -- 2.38891 2.40685 2.41001 2.43416 2.47697 Alpha virt. eigenvalues -- 2.49509 2.50323 2.53924 2.54805 2.56057 Alpha virt. eigenvalues -- 2.61381 2.62838 2.63574 2.64947 2.65919 Alpha virt. eigenvalues -- 2.66768 2.67936 2.68188 2.70316 2.71468 Alpha virt. eigenvalues -- 2.71887 2.74999 2.75300 2.76443 2.77014 Alpha virt. eigenvalues -- 2.77882 2.78294 2.78681 2.80331 2.83900 Alpha virt. eigenvalues -- 2.86474 2.88865 2.89277 2.90170 2.90622 Alpha virt. eigenvalues -- 2.91530 2.91722 2.93794 2.94332 2.96828 Alpha virt. eigenvalues -- 2.97663 2.98286 2.99233 3.01863 3.04762 Alpha virt. eigenvalues -- 3.06611 3.07914 3.11191 3.12489 3.13037 Alpha virt. eigenvalues -- 3.14178 3.14560 3.15442 3.16072 3.16950 Alpha virt. eigenvalues -- 3.17638 3.18628 3.19041 3.20960 3.21775 Alpha virt. eigenvalues -- 3.23163 3.25275 3.26787 3.28658 3.29555 Alpha virt. eigenvalues -- 3.29744 3.30373 3.30797 3.31343 3.31521 Alpha virt. eigenvalues -- 3.32154 3.33565 3.34524 3.34913 3.35568 Alpha virt. eigenvalues -- 3.36322 3.36891 3.38689 3.39608 3.40501 Alpha virt. eigenvalues -- 3.41690 3.43185 3.44662 3.45402 3.46804 Alpha virt. eigenvalues -- 3.47398 3.48916 3.49168 3.50442 3.50945 Alpha virt. eigenvalues -- 3.51596 3.52190 3.54130 3.54769 3.56391 Alpha virt. eigenvalues -- 3.58086 3.58751 3.59794 3.59967 3.60417 Alpha virt. eigenvalues -- 3.60950 3.61371 3.62631 3.63633 3.64462 Alpha virt. eigenvalues -- 3.64822 3.64956 3.65807 3.66653 3.68083 Alpha virt. eigenvalues -- 3.68576 3.69449 3.71087 3.72596 3.73634 Alpha virt. eigenvalues -- 3.74805 3.76257 3.76869 3.77262 3.78765 Alpha virt. eigenvalues -- 3.78901 3.80241 3.83326 3.83526 3.85309 Alpha virt. eigenvalues -- 3.86084 3.89487 3.89860 3.90452 3.92565 Alpha virt. eigenvalues -- 3.93302 3.94715 3.95056 3.96024 3.97824 Alpha virt. eigenvalues -- 3.98618 3.99382 4.02855 4.06311 4.08254 Alpha virt. eigenvalues -- 4.10151 4.11818 4.12857 4.14201 4.16996 Alpha virt. eigenvalues -- 4.18418 4.21137 4.22787 4.26327 4.41105 Alpha virt. eigenvalues -- 4.45327 4.50634 4.52887 4.58489 4.64266 Alpha virt. eigenvalues -- 4.67329 4.75874 4.78706 4.82666 4.91687 Alpha virt. eigenvalues -- 5.14699 5.16625 5.18499 5.21248 5.29604 Alpha virt. eigenvalues -- 5.30348 5.53373 5.55905 5.67560 5.80000 Alpha virt. eigenvalues -- 6.04437 6.18407 6.84629 6.91716 6.96061 Alpha virt. eigenvalues -- 6.96643 7.00601 7.04626 7.06364 7.09288 Alpha virt. eigenvalues -- 7.10459 7.25294 7.30609 7.31460 7.32264 Alpha virt. eigenvalues -- 7.42700 7.49736 23.75175 23.79238 23.97351 Alpha virt. eigenvalues -- 24.04047 24.04219 24.08827 24.12115 24.14778 Alpha virt. eigenvalues -- 24.16066 24.18966 24.21057 24.21916 24.22978 Alpha virt. eigenvalues -- 24.25963 24.31233 24.36079 50.12680 50.16422 Alpha virt. eigenvalues -- 50.18190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064150 0.239063 -0.019414 0.101112 -0.437331 0.131456 2 O 0.239063 8.358352 0.168969 0.079226 -0.026231 0.046786 3 C -0.019414 0.168969 8.453166 -0.221015 -2.053360 -0.463733 4 C 0.101112 0.079226 -0.221015 9.741816 -2.596625 0.716092 5 C -0.437331 -0.026231 -2.053360 -2.596625 13.508187 -2.372827 6 C 0.131456 0.046786 -0.463733 0.716092 -2.372827 8.592588 7 C -0.223176 -0.104742 -1.482161 -2.079360 1.960927 -0.963132 8 C -0.106240 -0.363919 0.572545 -0.580882 -0.480155 -0.621006 9 H 0.001128 -0.000131 -0.014146 -0.008686 -0.006978 -0.010128 10 C 0.061469 0.057602 0.487730 0.251415 -0.460376 0.740661 11 C -0.007001 0.007346 0.050357 -0.383935 0.561083 0.113371 12 C 0.006274 0.001305 0.119277 0.094756 -0.301096 0.067852 13 C -0.000472 0.000057 -0.062531 -0.002835 -0.034976 -0.011673 14 C 0.000116 0.000007 0.003931 -0.000273 0.021952 0.096121 15 C 0.000011 0.000000 0.000895 0.000890 -0.002935 -0.002084 16 C -0.000001 0.000000 -0.000132 -0.000244 0.001206 0.002910 17 C -0.000003 -0.000001 0.001194 -0.000410 -0.005805 -0.029403 18 C 0.000078 -0.000011 0.009775 0.006339 -0.044032 -0.095526 19 H -0.000001 0.000000 -0.000022 -0.000329 -0.000317 -0.002440 20 H 0.000000 0.000000 0.000001 -0.000002 0.000014 0.000071 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 23 H 0.000000 0.000000 0.000011 -0.000004 0.000004 0.000019 24 O -0.000006 0.000007 -0.004727 0.001644 0.000302 0.003701 25 H 0.000024 0.000001 -0.001919 0.003598 0.000051 0.006473 26 H -0.000097 0.000003 0.014021 0.003629 -0.000920 -0.054899 27 H 0.000344 0.000221 -0.013266 -0.003748 -0.105917 0.382340 28 H 0.001659 0.000105 -0.010494 -0.000946 0.356594 -0.010285 29 O 0.252213 0.005638 0.201766 0.441817 -0.787545 0.040171 30 H 0.390607 -0.064754 -0.017072 0.005394 0.055316 0.001124 31 H 0.465301 -0.047623 0.018375 -0.003812 -0.023745 -0.000998 7 8 9 10 11 12 1 C -0.223176 -0.106240 0.001128 0.061469 -0.007001 0.006274 2 O -0.104742 -0.363919 -0.000131 0.057602 0.007346 0.001305 3 C -1.482161 0.572545 -0.014146 0.487730 0.050357 0.119277 4 C -2.079360 -0.580882 -0.008686 0.251415 -0.383935 0.094756 5 C 1.960927 -0.480155 -0.006978 -0.460376 0.561083 -0.301096 6 C -0.963132 -0.621006 -0.010128 0.740661 0.113371 0.067852 7 C 8.910905 1.809262 -0.031862 -0.578693 -1.327455 -0.737911 8 C 1.809262 8.052546 0.396377 -1.010706 -1.209481 -0.284013 9 H -0.031862 0.396377 0.498346 0.020933 0.005685 -0.002134 10 C -0.578693 -1.010706 0.020933 7.064928 0.594117 -1.703217 11 C -1.327455 -1.209481 0.005685 0.594117 9.137080 0.396755 12 C -0.737911 -0.284013 -0.002134 -1.703217 0.396755 9.774342 13 C 0.271680 0.090116 -0.000609 0.593911 -2.247851 -2.685338 14 C -0.226170 -0.079770 0.000024 -0.338512 0.562828 0.506500 15 C 0.007352 -0.001261 -0.000007 -0.068000 -0.218530 -0.255865 16 C -0.007572 -0.001730 0.000001 -0.015286 0.003516 0.014893 17 C 0.019680 0.007444 0.000002 -0.084533 -0.249612 0.373151 18 C 0.154372 0.053589 0.000003 0.050841 -0.016753 0.619557 19 H -0.005180 -0.000173 0.000000 -0.009633 -0.022920 0.040994 20 H -0.000158 -0.000011 0.000000 -0.000101 0.002256 0.004019 21 H 0.000003 0.000000 0.000000 -0.000075 0.000649 0.002437 22 H 0.000002 0.000000 0.000000 -0.000057 0.001039 0.001656 23 H -0.000710 -0.000117 0.000000 -0.003715 0.004039 0.037203 24 O 0.060695 0.038294 -0.000149 0.087192 -0.172462 0.188373 25 H 0.013041 -0.000989 0.000055 -0.016603 0.335259 -0.023961 26 H -0.065321 0.051778 0.004853 0.397409 0.006644 -0.020230 27 H 0.029621 0.012554 -0.000337 -0.001845 0.012442 0.010603 28 H 0.017522 -0.006848 0.000066 0.002291 0.000615 0.000057 29 O -0.082653 -0.002335 0.000032 0.016715 -0.000864 0.000359 30 H 0.029043 0.004872 0.000008 -0.001959 0.000556 -0.000051 31 H -0.015753 0.002062 -0.000023 0.000440 -0.000292 0.000012 13 14 15 16 17 18 1 C -0.000472 0.000116 0.000011 -0.000001 -0.000003 0.000078 2 O 0.000057 0.000007 0.000000 0.000000 -0.000001 -0.000011 3 C -0.062531 0.003931 0.000895 -0.000132 0.001194 0.009775 4 C -0.002835 -0.000273 0.000890 -0.000244 -0.000410 0.006339 5 C -0.034976 0.021952 -0.002935 0.001206 -0.005805 -0.044032 6 C -0.011673 0.096121 -0.002084 0.002910 -0.029403 -0.095526 7 C 0.271680 -0.226170 0.007352 -0.007572 0.019680 0.154372 8 C 0.090116 -0.079770 -0.001261 -0.001730 0.007444 0.053589 9 H -0.000609 0.000024 -0.000007 0.000001 0.000002 0.000003 10 C 0.593911 -0.338512 -0.068000 -0.015286 -0.084533 0.050841 11 C -2.247851 0.562828 -0.218530 0.003516 -0.249612 -0.016753 12 C -2.685338 0.506500 -0.255865 0.014893 0.373151 0.619557 13 C 11.258421 -1.594019 0.266039 -0.550809 -0.268485 0.099958 14 C -1.594019 9.368660 -0.738223 0.268900 -1.192352 -1.515846 15 C 0.266039 -0.738223 6.212379 0.490610 0.546684 -0.269749 16 C -0.550809 0.268900 0.490610 5.107209 0.371131 0.028187 17 C -0.268485 -1.192352 0.546684 0.371131 7.594035 -0.841854 18 C 0.099958 -1.515846 -0.269749 0.028187 -0.841854 8.246050 19 H 0.001414 -0.002499 0.003675 -0.003402 -0.030065 0.361293 20 H 0.011737 0.005066 -0.000612 -0.015983 0.338607 -0.000655 21 H 0.001486 0.012737 -0.038352 0.390127 -0.035529 0.009899 22 H 0.023543 -0.030106 0.376380 -0.032813 0.008589 -0.004505 23 H -0.046356 0.409571 -0.057395 0.009215 -0.004461 0.003393 24 O -0.012342 0.093179 0.027743 0.000901 -0.024680 -0.135762 25 H 0.008261 -0.009885 -0.000289 -0.002370 0.001380 0.001305 26 H -0.005972 -0.003324 -0.000245 -0.000066 -0.000089 0.001290 27 H 0.001161 -0.000767 0.000129 -0.000059 0.001859 0.002856 28 H -0.000010 -0.000001 0.000000 -0.000001 -0.000006 0.000009 29 O 0.000038 0.000004 0.000000 0.000000 0.000000 -0.000012 30 H 0.000004 0.000000 0.000000 0.000000 0.000000 -0.000001 31 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000006 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000007 3 C -0.000022 0.000001 0.000000 0.000000 0.000011 -0.004727 4 C -0.000329 -0.000002 0.000000 0.000000 -0.000004 0.001644 5 C -0.000317 0.000014 0.000000 0.000000 0.000004 0.000302 6 C -0.002440 0.000071 0.000002 -0.000002 0.000019 0.003701 7 C -0.005180 -0.000158 0.000003 0.000002 -0.000710 0.060695 8 C -0.000173 -0.000011 0.000000 0.000000 -0.000117 0.038294 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000149 10 C -0.009633 -0.000101 -0.000075 -0.000057 -0.003715 0.087192 11 C -0.022920 0.002256 0.000649 0.001039 0.004039 -0.172462 12 C 0.040994 0.004019 0.002437 0.001656 0.037203 0.188373 13 C 0.001414 0.011737 0.001486 0.023543 -0.046356 -0.012342 14 C -0.002499 0.005066 0.012737 -0.030106 0.409571 0.093179 15 C 0.003675 -0.000612 -0.038352 0.376380 -0.057395 0.027743 16 C -0.003402 -0.015983 0.390127 -0.032813 0.009215 0.000901 17 C -0.030065 0.338607 -0.035529 0.008589 -0.004461 -0.024680 18 C 0.361293 -0.000655 0.009899 -0.004505 0.003393 -0.135762 19 H 0.539814 -0.004475 -0.000324 0.000086 -0.000295 0.000095 20 H -0.004475 0.539199 -0.004709 -0.000261 0.000065 0.000011 21 H -0.000324 -0.004709 0.538259 -0.004673 -0.000239 0.000003 22 H 0.000086 -0.000261 -0.004673 0.536960 -0.004299 0.000173 23 H -0.000295 0.000065 -0.000239 -0.004299 0.491828 0.004860 24 O 0.000095 0.000011 0.000003 0.000173 0.004860 8.267479 25 H -0.000719 0.000001 0.000000 0.000000 0.000022 0.002913 26 H -0.000013 0.000000 0.000000 0.000000 0.000008 0.007287 27 H -0.000135 0.000000 0.000000 0.000000 0.000000 0.000075 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 O 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 0.000024 -0.000097 0.000344 0.001659 0.252213 0.390607 2 O 0.000001 0.000003 0.000221 0.000105 0.005638 -0.064754 3 C -0.001919 0.014021 -0.013266 -0.010494 0.201766 -0.017072 4 C 0.003598 0.003629 -0.003748 -0.000946 0.441817 0.005394 5 C 0.000051 -0.000920 -0.105917 0.356594 -0.787545 0.055316 6 C 0.006473 -0.054899 0.382340 -0.010285 0.040171 0.001124 7 C 0.013041 -0.065321 0.029621 0.017522 -0.082653 0.029043 8 C -0.000989 0.051778 0.012554 -0.006848 -0.002335 0.004872 9 H 0.000055 0.004853 -0.000337 0.000066 0.000032 0.000008 10 C -0.016603 0.397409 -0.001845 0.002291 0.016715 -0.001959 11 C 0.335259 0.006644 0.012442 0.000615 -0.000864 0.000556 12 C -0.023961 -0.020230 0.010603 0.000057 0.000359 -0.000051 13 C 0.008261 -0.005972 0.001161 -0.000010 0.000038 0.000004 14 C -0.009885 -0.003324 -0.000767 -0.000001 0.000004 0.000000 15 C -0.000289 -0.000245 0.000129 0.000000 0.000000 0.000000 16 C -0.002370 -0.000066 -0.000059 -0.000001 0.000000 0.000000 17 C 0.001380 -0.000089 0.001859 -0.000006 0.000000 0.000000 18 C 0.001305 0.001290 0.002856 0.000009 -0.000012 -0.000001 19 H -0.000719 -0.000013 -0.000135 0.000000 0.000000 0.000000 20 H 0.000001 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 0.000022 0.000008 0.000000 0.000000 0.000000 0.000000 24 O 0.002913 0.007287 0.000075 0.000000 0.000000 0.000000 25 H 0.558946 0.006652 0.001474 0.000054 -0.000005 0.000000 26 H 0.006652 0.488287 -0.000031 0.000016 -0.000023 0.000000 27 H 0.001474 -0.000031 0.544594 -0.003839 -0.000394 -0.000001 28 H 0.000054 0.000016 -0.003839 0.514604 0.000161 -0.000013 29 O -0.000005 -0.000023 -0.000394 0.000161 8.380621 -0.067455 30 H 0.000000 0.000000 -0.000001 -0.000013 -0.067455 0.561819 31 H 0.000000 0.000000 -0.000001 -0.000016 -0.044853 -0.050666 31 1 C 0.465301 2 O -0.047623 3 C 0.018375 4 C -0.003812 5 C -0.023745 6 C -0.000998 7 C -0.015753 8 C 0.002062 9 H -0.000023 10 C 0.000440 11 C -0.000292 12 C 0.000012 13 C -0.000002 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 O 0.000000 25 H 0.000000 26 H 0.000000 27 H -0.000001 28 H -0.000016 29 O -0.044853 30 H -0.050666 31 H 0.543018 Mulliken charges: 1 1 C 0.078738 2 O -0.357275 3 C 0.261980 4 C 0.435377 5 C -0.724465 6 C -0.303605 7 C 0.647905 8 C -0.341805 9 H 0.147676 10 C -0.134347 11 C 0.061517 12 C -0.246558 13 C 0.896454 14 C 0.382152 15 C -0.279242 16 C -0.058338 17 C -0.496467 18 C -0.724089 19 H 0.135569 20 H 0.125920 21 H 0.128299 22 H 0.128287 23 H 0.157353 24 O -0.434800 25 H 0.117231 26 H 0.169353 27 H 0.130064 28 H 0.138707 29 O -0.353396 30 H 0.153228 31 H 0.158575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390541 2 O -0.357275 3 C 0.261980 4 C 0.435377 5 C -0.585759 6 C -0.173540 7 C 0.647905 8 C -0.194129 10 C 0.035006 11 C 0.178748 12 C -0.246558 13 C 0.896454 14 C 0.539505 15 C -0.150954 16 C 0.069961 17 C -0.370547 18 C -0.588520 24 O -0.434800 29 O -0.353396 Electronic spatial extent (au): = 8669.6771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5495 Y= 2.8555 Z= 0.4015 Tot= 3.2735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.9443 YY= -109.7352 ZZ= -114.2267 XY= -8.7352 XZ= 0.8563 YZ= -1.1755 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.3577 YY= -7.4331 ZZ= -11.9246 XY= -8.7352 XZ= 0.8563 YZ= -1.1755 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.3873 YYY= 20.7377 ZZZ= -1.5306 XYY= 4.0292 XXY= 3.6888 XXZ= 16.1978 XZZ= 25.5771 YZZ= -4.9246 YYZ= -0.4762 XYZ= 9.9971 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8676.7856 YYYY= -938.8993 ZZZZ= -178.5850 XXXY= -156.0782 XXXZ= -46.5719 YYYX= -34.0025 YYYZ= -0.6152 ZZZX= -8.9020 ZZZY= 0.5040 XXYY= -1943.6965 XXZZ= -1870.0669 YYZZ= -192.8700 XXYZ= -73.7823 YYXZ= 15.0330 ZZXY= 12.2819 N-N= 1.228068107125D+03 E-N=-4.419765735633D+03 KE= 8.394335097144D+02 1\1\GINC-COMPUTE-0-4\SP\RM062X\6-311+G(2d,p)\C16H12O3\ZDANOVSKAIA\23-M ay-2017\0\\#N M062X/6-311+G(2d,p) NMR Geom=Connectivity\\trans-3-(1,3- Benzodioxol-5-yl)-1-phenyl-2-propen-1-one\\0,1\C\O,1,1.422533003\C,2,1 .367876065,1,105.1992742\C,3,1.385795396,2,109.310129,1,11.51369995,0\ C,4,1.374930214,3,121.7813659,2,178.2270431,0\C,5,1.394026924,4,116.88 85142,3,0.13817539,0\C,6,1.396292373,5,122.0383895,4,-0.28471951,0\C,3 ,1.369288886,4,121.953723,5,0.03406592,0\H,8,1.082301307,3,121.3409571 ,4,179.6960439,0\C,7,1.462474257,8,117.7141988,3,-179.9853416,0\C,10,1 .336432979,7,127.6659444,8,-175.6259958,0\C,11,1.484408266,10,119.5361 034,7,-179.0846793,0\C,12,1.499619039,11,118.5950038,10,-173.0834575,0 \C,13,1.394609502,12,117.7144909,11,-161.7162204,0\C,14,1.384227482,13 ,120.4091218,12,-179.403031,0\C,15,1.391022122,14,119.9849452,13,0.810 02358,0\C,16,1.387751218,15,119.9699033,14,-0.06472298,0\C,17,1.388522 298,16,120.0446886,15,-0.66451682,0\H,18,1.082382823,17,119.1594144,16 ,179.0014137,0\H,17,1.08267142,16,120.1098394,15,179.1861047,0\H,16,1. 082999713,15,120.0768785,14,179.6898079,0\H,15,1.082767229,14,119.9812 681,13,-179.3922629,0\H,14,1.082531214,13,118.3015182,12,0.5875592,0\O ,12,1.213644984,11,121.5154652,10,7.74721688,0\H,11,1.081297525,10,121 .7727332,7,-0.30064013,0\H,10,1.087313349,7,116.1424509,8,4.08032061,0 \H,6,1.081748221,7,119.5690933,8,-179.0973038,0\H,5,1.081202437,6,121. 8936088,7,179.8329886,0\O,1,1.425765079,2,107.2667358,3,-18.28847711,0 \H,1,1.094665252,2,109.4057488,3,99.9963172,0\H,1,1.087315798,2,109.52 27243,3,-136.901268,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-842.4745 283\RMSD=7.722e-09\Dipole=0.3064742,0.2837376,-1.2182863\Quadrupole=10 .4577429,-7.8548343,-2.6029087,3.1917937,10.0988246,0.6232645\PG=C01 [ X(C16H12O3)]\\@ SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 2 hours 16 minutes 19.7 seconds. File lengths (MBytes): RWF= 193 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 09 at Tue May 23 16:42:44 2017.