Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124563/Gau-14945.inp" -scrdir="/scratch/webmo-13362/124563/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14946. 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; ---------------------------------------------------- cis-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 1.42225 B2 1.36997 B3 1.3872 B4 1.37197 B5 1.39772 B6 1.39642 B7 1.36626 B8 1.08249 B9 1.46737 B10 1.34256 B11 1.48267 B12 1.50116 B13 1.39397 B14 1.38481 B15 1.39096 B16 1.38791 B17 1.3886 B18 1.08298 B19 1.08259 B20 1.08316 B21 1.08269 B22 1.08257 B23 1.21366 B24 1.08438 B25 1.08806 B26 1.07795 B27 1.08135 B28 1.42426 B29 1.0871 B30 1.09496 A1 105.01717 A2 109.28668 A3 121.68583 A4 117.31209 A5 121.66076 A6 121.86223 A7 120.91247 A8 115.44836 A9 133.84754 A10 129.90504 A11 116.69943 A12 118.03818 A13 120.27504 A14 119.96972 A15 120.06575 A16 119.98465 A17 119.66988 A18 120.09991 A19 119.99438 A20 120.0222 A21 118.43563 A22 123.68916 A23 115.99618 A24 112.14004 A25 118.96937 A26 121.38882 A27 107.28128 A28 109.51621 A29 109.38624 D1 -12.08354 D2 -177.22948 D3 -1.13023 D4 0.31556 D5 0.22128 D6 -178.98782 D7 179.07553 D8 -154.07368 D9 -1.15848 D10 144.93207 D11 160.85644 D12 179.26198 D13 -0.77071 D14 0.03906 D15 0.65408 D16 -179.11339 D17 -179.31397 D18 -179.78142 D19 179.3417 D20 -0.75551 D21 -37.04579 D22 175.26989 D23 21.2405 D24 -177.72237 D25 -179.1868 D26 19.24003 D27 137.91193 D28 -99.02268 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 1.422247 3 6 0 1.323179 0.000000 1.777216 4 6 0 2.097462 -0.274096 0.659326 5 6 0 3.462116 -0.391039 0.738948 6 6 0 4.050235 -0.198712 1.992239 7 6 0 3.285718 0.094234 3.123471 8 6 0 1.877626 0.172191 3.013991 9 1 0 1.257345 0.369491 3.878921 10 6 0 3.826178 0.307916 4.470841 11 6 0 5.005113 0.745024 4.941500 12 6 0 6.226666 1.159122 4.210300 13 6 0 7.022964 2.282096 4.808900 14 6 0 8.349282 2.431811 4.406899 15 6 0 9.121772 3.461210 4.918055 16 6 0 8.569533 4.360343 5.824351 17 6 0 7.245236 4.226358 6.217519 18 6 0 6.474389 3.185791 5.716284 19 1 0 5.437535 3.094458 6.015338 20 1 0 6.811669 4.932386 6.914331 21 1 0 9.172373 5.167768 6.221708 22 1 0 10.154601 3.567313 4.611084 23 1 0 8.753697 1.727294 3.691316 24 8 0 6.618985 0.620795 3.195773 25 1 0 5.071613 0.867600 6.016875 26 1 0 3.081234 0.131979 5.244136 27 1 0 5.119238 -0.292272 2.094443 28 1 0 4.057139 -0.630508 -0.131642 29 8 0 1.284011 -0.448146 -0.423096 30 1 0 -0.760402 -0.686788 -0.363171 31 1 0 -0.161981 1.020095 -0.363454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422247 0.000000 3 C 2.215694 1.369966 0.000000 4 C 2.215668 2.248672 1.387200 0.000000 5 C 3.561630 3.550501 2.409557 1.371968 0.000000 6 C 4.518064 4.094970 2.742727 2.365515 1.397717 7 C 4.534412 3.701214 2.381772 2.760368 2.439786 8 C 3.555175 2.467545 1.366262 2.406647 2.829074 9 H 4.094322 2.784365 2.134952 3.389070 3.911375 10 C 5.892611 4.901874 3.689909 4.225499 3.814197 11 C 7.072809 6.163713 4.911658 5.275419 4.618757 12 C 7.605364 6.920128 5.595324 5.631506 4.700640 13 C 8.812236 8.124002 6.847380 6.929188 6.032396 14 C 9.749100 9.194148 7.886384 7.775055 6.731027 15 C 10.925840 10.363753 9.091914 9.023869 8.021002 16 C 11.241555 10.574876 9.375582 9.489110 8.632651 17 C 10.440933 9.661789 8.523446 8.811763 8.102289 18 C 9.205590 8.396770 7.224990 7.530015 6.829449 19 H 8.679098 7.761375 6.668228 7.154726 6.625048 20 H 10.887389 10.044414 8.991212 9.405120 8.814404 21 H 12.228978 11.570353 10.395632 10.517050 9.673056 22 H 11.709131 11.225432 9.937331 9.761675 8.686273 23 H 9.655908 9.206488 7.865107 7.583138 6.419084 24 O 7.376267 6.880533 5.517540 5.261042 4.126211 25 H 7.916867 6.898159 5.725224 6.233168 5.659608 26 H 6.083781 4.911035 3.889436 4.706718 4.551411 27 H 5.538837 5.171447 3.820487 3.345298 2.143169 28 H 4.107950 4.390045 3.393497 2.143127 1.081354 29 O 1.424265 2.292337 2.245828 1.365150 2.469362 30 H 1.087098 2.058544 3.065003 3.063201 4.373991 31 H 1.094957 2.062901 2.797993 2.797515 4.042360 6 7 8 9 10 6 C 0.000000 7 C 1.396420 0.000000 8 C 2.429357 1.414491 0.000000 9 H 3.417990 2.181918 1.082488 0.000000 10 C 2.539751 1.467365 2.436737 2.636866 0.000000 11 C 3.240458 2.585551 3.718145 3.913548 1.342561 12 C 3.391218 3.311248 4.617287 5.042567 2.560230 13 C 4.788017 4.646980 5.843621 6.145346 3.772415 14 C 5.588562 5.722860 6.994884 7.404558 4.997348 15 C 6.904775 6.972560 8.180512 8.513974 6.179530 16 C 7.476237 7.308430 8.379759 8.554513 6.383853 17 C 6.902337 6.505794 7.450510 7.496619 5.485894 18 C 5.585686 5.142765 6.124901 6.206851 4.104427 19 H 5.380975 4.689835 5.497334 5.428048 3.570260 20 H 7.627626 7.085949 7.887769 7.802835 6.022419 21 H 8.539544 8.366154 9.405242 9.547763 7.434077 22 H 7.635743 7.839441 9.087677 9.482789 7.119851 23 H 5.359003 5.734817 7.082194 7.620637 5.186785 24 O 2.952721 3.375376 4.766002 5.410825 3.086011 25 H 4.286949 3.487019 4.438746 4.400864 2.062663 26 H 3.409275 2.130835 2.534529 2.290588 1.088063 27 H 1.077946 2.137775 3.401374 4.305405 2.771190 28 H 2.167342 3.422880 3.910194 4.992341 4.702854 29 O 3.680768 4.108424 3.542706 4.379109 5.566404 30 H 5.378513 5.397940 4.370613 4.814808 6.737493 31 H 4.977705 4.990240 4.035601 4.520567 6.307378 11 12 13 14 15 11 C 0.000000 12 C 1.482675 0.000000 13 C 2.540058 1.501160 0.000000 14 C 3.783452 2.482717 1.393965 0.000000 15 C 4.932049 3.765922 2.409818 1.384806 0.000000 16 C 5.153159 4.282756 2.782468 2.403523 1.390964 17 C 4.331981 3.804517 2.411175 2.778068 2.407373 18 C 2.952356 2.537074 1.393178 2.407944 2.778788 19 H 2.619152 2.761597 2.151513 3.391821 3.861625 20 H 4.968874 4.678839 3.391390 3.860615 3.389109 21 H 6.210125 5.365836 3.865629 3.384742 2.148118 22 H 5.881472 4.624790 3.390880 2.142483 1.082693 23 H 4.071817 2.641599 2.133597 1.082568 2.155651 24 O 2.380668 1.213662 2.350596 2.782181 4.159106 25 H 1.084380 2.163989 2.695880 3.972643 4.933357 26 H 2.041745 3.466639 4.511061 5.808831 6.904942 27 H 3.032283 2.794600 4.197597 4.816769 6.171037 28 H 5.341115 5.173208 6.456651 6.956913 8.239667 29 O 6.636953 6.962866 8.231864 9.030008 10.258726 30 H 7.964344 8.552376 9.805375 10.745490 11.947996 31 H 7.410604 7.858331 8.942557 9.858539 10.956343 16 17 18 19 20 16 C 0.000000 17 C 1.387910 0.000000 18 C 2.404345 1.388603 0.000000 19 H 3.383542 2.142395 1.082979 0.000000 20 H 2.146014 1.082592 2.144684 2.464633 0.000000 21 H 1.083164 2.144791 3.385676 4.276707 2.471448 22 H 2.147872 3.388123 3.861474 4.944314 4.282939 23 H 3.393627 3.860372 3.379785 4.274008 4.942865 24 O 4.969737 4.745864 3.599040 3.932529 5.696896 25 H 4.946894 4.005764 2.726196 2.256722 4.511730 26 H 6.952492 5.920331 4.589357 3.863054 6.304729 27 H 6.889382 6.475927 5.201066 5.190825 7.307031 28 H 8.985775 8.606099 7.389552 7.318895 9.390366 29 O 10.734570 10.073974 8.822557 8.441282 10.646266 30 H 12.280336 11.468858 10.212681 9.664244 11.911063 31 H 11.210956 10.414230 9.257152 8.737651 10.812214 21 22 23 24 25 21 H 0.000000 22 H 2.473932 0.000000 23 H 4.291274 2.488810 0.000000 24 O 6.029183 4.815149 2.454974 0.000000 25 H 5.945555 5.924649 4.439036 3.227056 0.000000 26 H 7.963466 7.888904 6.093695 4.117089 2.258290 27 H 7.954512 6.825303 4.453981 2.072645 4.090604 28 H 10.007531 8.791712 6.498607 4.381838 6.409193 29 O 11.743857 10.961489 8.800973 6.534584 7.586195 30 H 13.277668 12.727053 10.620016 8.296457 8.782569 31 H 12.153095 11.733125 9.819908 7.668705 8.253627 26 27 28 29 30 26 H 0.000000 27 H 3.775449 0.000000 28 H 5.516591 2.489561 0.000000 29 O 5.973615 4.590345 2.794359 0.000000 30 H 6.846199 6.384800 4.823430 2.059166 0.000000 31 H 6.538522 5.971167 4.536431 2.061597 1.808745 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 5.481382 -0.178849 -1.075485 2 8 0 4.753341 -1.212107 -0.423473 3 6 0 3.557981 -0.639657 -0.076743 4 6 0 3.643609 0.735124 -0.240961 5 6 0 2.602882 1.566386 0.087957 6 6 0 1.436027 0.971081 0.575475 7 6 0 1.328761 -0.412542 0.730621 8 6 0 2.433203 -1.238454 0.416196 9 1 0 2.388938 -2.311315 0.553272 10 6 0 0.141957 -1.112081 1.235896 11 6 0 -1.172030 -0.836593 1.231919 12 6 0 -1.894496 0.345230 0.703089 13 6 0 -3.247449 0.095600 0.102518 14 6 0 -4.115919 1.178035 -0.028757 15 6 0 -5.369499 1.003196 -0.590589 16 6 0 -5.759872 -0.253543 -1.041142 17 6 0 -4.894542 -1.332696 -0.927443 18 6 0 -3.642960 -1.160906 -0.351032 19 1 0 -2.966235 -2.003251 -0.277946 20 1 0 -5.193532 -2.308703 -1.288026 21 1 0 -6.738950 -0.390012 -1.483890 22 1 0 -6.044828 1.844630 -0.680828 23 1 0 -3.785576 2.148961 0.317840 24 8 0 -1.466457 1.479212 0.765079 25 1 0 -1.821100 -1.610442 1.626565 26 1 0 0.385181 -2.092088 1.641248 27 1 0 0.601142 1.593860 0.853108 28 1 0 2.685785 2.639317 -0.018211 29 8 0 4.888514 1.059772 -0.697523 30 1 0 6.516772 -0.199871 -0.744867 31 1 0 5.395002 -0.302090 -2.160050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2149321 0.1409561 0.1354421 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 1254.3808710531 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= 583 1.00D-06 EigRej= 7.02D-07 NBFU= 583 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) = -842.466497332 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 583 NBasis= 585 NAE= 66 NBE= 66 NFC= 0 NFV= 0 NROrb= 583 NOA= 66 NOB= 66 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.21815631D+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= 5.88D+02 3.09D+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= 4.45D+00 5.28D-01. 3 vectors produced by pass 2 Test12= 1.14D-12 3.33D-08 XBig12= 7.40D-02 8.03D-02. 3 vectors produced by pass 3 Test12= 1.14D-12 3.33D-08 XBig12= 8.37D-04 8.23D-03. 3 vectors produced by pass 4 Test12= 1.14D-12 3.33D-08 XBig12= 1.15D-05 7.20D-04. 3 vectors produced by pass 5 Test12= 1.14D-12 3.33D-08 XBig12= 1.95D-07 8.10D-05. 3 vectors produced by pass 6 Test12= 1.14D-12 3.33D-08 XBig12= 2.48D-09 6.78D-06. 3 vectors produced by pass 7 Test12= 1.14D-12 3.33D-08 XBig12= 3.06D-11 8.00D-07. 3 vectors produced by pass 8 Test12= 1.14D-12 3.33D-08 XBig12= 3.73D-13 1.02D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 27 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 83.6150 Anisotropy = 45.9849 XX= 69.5963 YX= 1.6560 ZX= -8.6705 XY= -0.4006 YY= 113.7036 ZY= -4.8865 XZ= -27.4439 YZ= -3.9974 ZZ= 67.5452 Eigenvalues: 50.3603 86.2132 114.2717 2 O Isotropic = 201.8880 Anisotropy = 139.2931 XX= 221.2527 YX= -102.8445 ZX= -14.4407 XY= -51.3742 YY= 212.6481 ZY= 33.3761 XZ= 2.4221 YZ= -21.7050 ZZ= 171.7632 Eigenvalues: 139.7208 171.1932 294.7501 3 C Isotropic = 22.0133 Anisotropy = 118.8494 XX= -22.0141 YX= 37.5343 ZX= 41.3361 XY= 50.9731 YY= -1.6868 ZY= -7.3229 XZ= 31.8744 YZ= -4.0977 ZZ= 89.7409 Eigenvalues: -64.1447 28.9384 101.2462 4 C Isotropic = 19.0428 Anisotropy = 127.3017 XX= -33.2385 YX= -19.7896 ZX= 52.2238 XY= -36.0046 YY= 8.2279 ZY= 21.1192 XZ= 53.3223 YZ= 23.3177 ZZ= 82.1391 Eigenvalues: -68.8962 22.1140 103.9106 5 C Isotropic = 62.0266 Anisotropy = 172.2880 XX= 54.1702 YX= -16.7113 ZX= 49.0924 XY= 2.9290 YY= -25.3012 ZY= 13.7948 XZ= 47.2046 YZ= 16.7523 ZZ= 157.2108 Eigenvalues: -28.2449 37.4394 176.8853 6 C Isotropic = 39.8487 Anisotropy = 204.3306 XX= -15.3309 YX= 26.4191 ZX= 75.1648 XY= 37.8945 YY= -17.8939 ZY= -2.1072 XZ= 58.1777 YZ= -27.7834 ZZ= 152.7709 Eigenvalues: -65.0131 8.4901 176.0691 7 C Isotropic = 38.1726 Anisotropy = 200.2541 XX= -29.4833 YX= -4.0695 ZX= 69.6642 XY= -14.7531 YY= 3.2421 ZY= 24.6449 XZ= 80.2387 YZ= 27.1894 ZZ= 140.7590 Eigenvalues: -62.8054 5.6478 171.6754 8 C Isotropic = 58.9305 Anisotropy = 154.8682 XX= 50.2134 YX= 22.3723 ZX= 41.3584 XY= 0.5559 YY= -22.4412 ZY= 19.5510 XZ= 28.9067 YZ= 12.8118 ZZ= 149.0192 Eigenvalues: -24.9335 39.5490 162.1759 9 H Isotropic = 24.6338 Anisotropy = 6.9748 XX= 28.5130 YX= 0.1367 ZX= -2.2650 XY= 0.2159 YY= 23.4048 ZY= -0.3453 XZ= -2.4113 YZ= -0.7820 ZZ= 21.9838 Eigenvalues: 21.1298 23.4881 29.2837 10 C Isotropic = 19.8553 Anisotropy = 176.6182 XX= 26.4032 YX= 7.2751 ZX= 6.2305 XY= -1.9742 YY= -54.1124 ZY= 89.1233 XZ= 6.4571 YZ= 106.2838 ZZ= 87.2752 Eigenvalues: -104.0175 25.9827 137.6008 11 C Isotropic = 43.9916 Anisotropy = 142.4915 XX= 47.6253 YX= -47.7098 ZX= 29.9003 XY= -29.7725 YY= -19.9975 ZY= 69.2288 XZ= 26.7196 YZ= 76.2289 ZZ= 104.3469 Eigenvalues: -72.0560 65.0448 138.9859 12 C Isotropic = -25.1549 Anisotropy = 184.9628 XX= -73.1170 YX= 6.0148 ZX= -81.2787 XY= 7.7523 YY= -55.8691 ZY= 24.2499 XZ= -82.1904 YZ= 41.1437 ZZ= 53.5214 Eigenvalues: -120.1273 -53.4910 98.1536 13 C Isotropic = 26.5444 Anisotropy = 204.1692 XX= -41.6686 YX= 6.7418 ZX= -83.1894 XY= -0.5582 YY= 3.6505 ZY= -32.3211 XZ= -77.2534 YZ= -57.9338 ZZ= 117.6513 Eigenvalues: -77.9166 -5.1074 162.6572 14 C Isotropic = 37.7755 Anisotropy = 225.3447 XX= 28.2401 YX= -11.0514 ZX= -69.7487 XY= -2.2016 YY= -64.7674 ZY= -57.3177 XZ= -57.7583 YZ= -61.2757 ZZ= 149.8538 Eigenvalues: -85.1047 10.4260 188.0053 15 C Isotropic = 38.7167 Anisotropy = 214.7146 XX= 3.3610 YX= 66.6308 ZX= -59.4004 XY= 66.2398 YY= -38.4847 ZY= -22.2379 XZ= -59.4023 YZ= -25.5508 ZZ= 151.2736 Eigenvalues: -88.3997 22.6899 181.8598 16 C Isotropic = 33.8447 Anisotropy = 218.3358 XX= -50.0483 YX= -0.2885 ZX= -96.9331 XY= -1.0681 YY= 23.1510 ZY= -36.9204 XZ= -101.2524 YZ= -35.1464 ZZ= 128.4313 Eigenvalues: -96.1841 18.3163 179.4018 17 C Isotropic = 40.0738 Anisotropy = 213.0219 XX= 39.3736 YX= -16.5114 ZX= -64.4681 XY= -16.3842 YY= -57.6006 ZY= -64.1386 XZ= -66.7996 YZ= -64.1197 ZZ= 138.4484 Eigenvalues: -87.2712 25.4042 182.0884 18 C Isotropic = 38.6028 Anisotropy = 208.4543 XX= -0.6977 YX= 64.5329 ZX= -60.5901 XY= 50.2242 YY= -30.7927 ZY= -30.4971 XZ= -57.5527 YZ= -21.6291 ZZ= 147.2988 Eigenvalues: -76.3149 14.5510 177.5724 19 H Isotropic = 23.3183 Anisotropy = 9.4280 XX= 25.7859 YX= 3.4292 ZX= 3.2982 XY= 2.4357 YY= 22.2509 ZY= 0.8044 XZ= 4.1821 YZ= 2.5074 ZZ= 21.9181 Eigenvalues: 19.6319 20.7194 29.6036 20 H Isotropic = 23.7921 Anisotropy = 6.8592 XX= 26.8201 YX= -1.8647 ZX= 2.0981 XY= -1.9084 YY= 23.0591 ZY= -0.5884 XZ= 2.5514 YZ= -0.0941 ZZ= 21.4972 Eigenvalues: 20.5658 22.4457 28.3649 21 H Isotropic = 23.5533 Anisotropy = 6.6613 XX= 22.2751 YX= -1.3060 ZX= 0.3176 XY= -1.2615 YY= 27.5945 ZY= 0.8988 XZ= 0.2521 YZ= 1.0200 ZZ= 20.7902 Eigenvalues: 20.5215 22.1441 27.9942 22 H Isotropic = 23.6225 Anisotropy = 6.7242 XX= 24.9910 YX= 1.9856 ZX= 2.2506 XY= 2.2679 YY= 24.2239 ZY= 1.6915 XZ= 2.6507 YZ= 1.5918 ZZ= 21.6526 Eigenvalues: 20.2815 22.4808 28.1053 23 H Isotropic = 22.8629 Anisotropy = 8.3685 XX= 27.2828 YX= -2.2146 ZX= 2.4155 XY= -1.5813 YY= 21.6640 ZY= -0.8228 XZ= 1.8607 YZ= -0.6197 ZZ= 19.6419 Eigenvalues: 19.0619 21.0849 28.4419 24 O Isotropic = -391.5770 Anisotropy = 1104.3607 XX= -355.2314 YX= -217.2113 ZX= -329.3521 XY= -249.2472 YY= -991.3613 ZY= 51.2852 XZ= -332.4603 YZ= 15.0554 ZZ= 171.8616 Eigenvalues: -1072.2995 -447.0950 344.6634 25 H Isotropic = 24.6243 Anisotropy = 9.4122 XX= 28.3786 YX= -2.3763 ZX= 2.5178 XY= -2.5644 YY= 22.5159 ZY= 1.9456 XZ= 5.3174 YZ= -0.8758 ZZ= 22.9785 Eigenvalues: 19.8045 23.1694 30.8991 26 H Isotropic = 24.3127 Anisotropy = 9.2844 XX= 30.1626 YX= 0.5042 ZX= -1.6834 XY= 0.2200 YY= 22.1994 ZY= 0.6737 XZ= -1.9476 YZ= 0.5430 ZZ= 20.5760 Eigenvalues: 20.0393 22.3965 30.5023 27 H Isotropic = 21.9094 Anisotropy = 8.9761 XX= 26.4291 YX= 3.5718 ZX= -0.4974 XY= 1.2939 YY= 23.5145 ZY= -0.9918 XZ= -1.6322 YZ= 0.6225 ZZ= 15.7844 Eigenvalues: 15.6785 22.1561 27.8934 28 H Isotropic = 24.3743 Anisotropy = 5.8575 XX= 27.3286 YX= -1.0642 ZX= -1.9556 XY= -0.7414 YY= 24.5846 ZY= 0.0451 XZ= -2.5686 YZ= 0.0349 ZZ= 21.2096 Eigenvalues: 20.4494 24.3942 28.2793 29 O Isotropic = 190.0638 Anisotropy = 137.9810 XX= 231.2220 YX= 96.6913 ZX= -39.9097 XY= 47.4849 YY= 172.8288 ZY= -35.8382 XZ= 9.3942 YZ= 23.3485 ZZ= 166.1406 Eigenvalues: 123.9724 164.1678 282.0511 30 H Isotropic = 25.9694 Anisotropy = 6.1100 XX= 29.7925 YX= -0.3089 ZX= -0.9116 XY= -0.3765 YY= 25.9727 ZY= -0.3464 XZ= -1.8058 YZ= -0.6312 ZZ= 22.1430 Eigenvalues: 21.8382 26.0273 30.0428 31 H Isotropic = 26.2145 Anisotropy = 7.9320 XX= 22.3851 YX= 0.0246 ZX= -2.3909 XY= -0.3504 YY= 26.5535 ZY= 0.5252 XZ= -5.4908 YZ= 0.7001 ZZ= 29.7047 Eigenvalues: 20.6653 26.4757 31.5024 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.67623 -19.67431 -19.61679 -10.66511 -10.63502 Alpha occ. eigenvalues -- -10.61086 -10.60791 -10.56976 -10.56026 -10.55640 Alpha occ. eigenvalues -- -10.55551 -10.55539 -10.55455 -10.55189 -10.55064 Alpha occ. eigenvalues -- -10.55045 -10.55045 -10.54973 -10.54249 -1.26648 Alpha occ. eigenvalues -- -1.17268 -1.16814 -0.98059 -0.97611 -0.91301 Alpha occ. eigenvalues -- -0.87485 -0.86116 -0.85615 -0.84823 -0.78186 Alpha occ. eigenvalues -- -0.75171 -0.72191 -0.71846 -0.70149 -0.67681 Alpha occ. eigenvalues -- -0.63391 -0.61836 -0.61118 -0.60755 -0.58707 Alpha occ. eigenvalues -- -0.57062 -0.55110 -0.53695 -0.52941 -0.52148 Alpha occ. eigenvalues -- -0.51370 -0.51214 -0.50014 -0.49640 -0.48086 Alpha occ. eigenvalues -- -0.47733 -0.47403 -0.45910 -0.45294 -0.44248 Alpha occ. eigenvalues -- -0.43541 -0.42517 -0.41628 -0.40969 -0.40414 Alpha occ. eigenvalues -- -0.34874 -0.33004 -0.31960 -0.31601 -0.30511 Alpha occ. eigenvalues -- -0.26492 Alpha virt. eigenvalues -- -0.04636 -0.00405 0.00628 0.01045 0.01355 Alpha virt. eigenvalues -- 0.01629 0.01872 0.02849 0.03054 0.03578 Alpha virt. eigenvalues -- 0.03936 0.04205 0.04677 0.05099 0.05164 Alpha virt. eigenvalues -- 0.05629 0.05802 0.07053 0.07148 0.07422 Alpha virt. eigenvalues -- 0.08106 0.08522 0.09036 0.09336 0.09826 Alpha virt. eigenvalues -- 0.10673 0.11146 0.11297 0.11780 0.12255 Alpha virt. eigenvalues -- 0.12665 0.13403 0.13803 0.13973 0.14321 Alpha virt. eigenvalues -- 0.14753 0.14860 0.15079 0.15413 0.15937 Alpha virt. eigenvalues -- 0.16530 0.16944 0.17188 0.17451 0.17753 Alpha virt. eigenvalues -- 0.18411 0.18668 0.18839 0.19358 0.19674 Alpha virt. eigenvalues -- 0.19964 0.20989 0.21100 0.21326 0.22003 Alpha virt. eigenvalues -- 0.22138 0.22549 0.22598 0.22851 0.22978 Alpha virt. eigenvalues -- 0.23235 0.23368 0.23549 0.23823 0.23977 Alpha virt. eigenvalues -- 0.24241 0.24674 0.24902 0.25450 0.25795 Alpha virt. eigenvalues -- 0.26101 0.26288 0.26713 0.27086 0.27400 Alpha virt. eigenvalues -- 0.27695 0.28302 0.28792 0.28923 0.29477 Alpha virt. eigenvalues -- 0.30453 0.30651 0.31428 0.31719 0.31949 Alpha virt. eigenvalues -- 0.32102 0.32999 0.33111 0.33287 0.33774 Alpha virt. eigenvalues -- 0.33841 0.34316 0.34892 0.35079 0.35182 Alpha virt. eigenvalues -- 0.35829 0.36839 0.37333 0.38271 0.38791 Alpha virt. eigenvalues -- 0.39977 0.40316 0.41434 0.42156 0.42797 Alpha virt. eigenvalues -- 0.44167 0.46408 0.46824 0.47732 0.48395 Alpha virt. eigenvalues -- 0.49562 0.50052 0.50907 0.51625 0.52154 Alpha virt. eigenvalues -- 0.53037 0.53714 0.54332 0.54864 0.55374 Alpha virt. eigenvalues -- 0.55686 0.56112 0.56419 0.56657 0.57346 Alpha virt. eigenvalues -- 0.57591 0.58822 0.59569 0.59911 0.60152 Alpha virt. eigenvalues -- 0.60965 0.61405 0.62180 0.62476 0.63513 Alpha virt. eigenvalues -- 0.64262 0.64874 0.65274 0.66007 0.66185 Alpha virt. eigenvalues -- 0.66429 0.66730 0.67433 0.68072 0.68479 Alpha virt. eigenvalues -- 0.68560 0.69167 0.69425 0.70009 0.71154 Alpha virt. eigenvalues -- 0.71341 0.72056 0.72184 0.72484 0.73086 Alpha virt. eigenvalues -- 0.73556 0.74775 0.75148 0.75731 0.76267 Alpha virt. eigenvalues -- 0.76475 0.76748 0.78031 0.78495 0.79438 Alpha virt. eigenvalues -- 0.80016 0.80430 0.80913 0.82043 0.82527 Alpha virt. eigenvalues -- 0.83097 0.83573 0.83857 0.84126 0.84471 Alpha virt. eigenvalues -- 0.84854 0.85566 0.86886 0.86907 0.87368 Alpha virt. eigenvalues -- 0.87810 0.88111 0.88692 0.89475 0.89876 Alpha virt. eigenvalues -- 0.90536 0.91239 0.91991 0.92689 0.93231 Alpha virt. eigenvalues -- 0.93434 0.94441 0.94806 0.95422 0.96034 Alpha virt. eigenvalues -- 0.97347 0.98022 0.99437 0.99854 1.01663 Alpha virt. eigenvalues -- 1.02991 1.03927 1.05003 1.05804 1.08037 Alpha virt. eigenvalues -- 1.08297 1.09128 1.10675 1.11045 1.13275 Alpha virt. eigenvalues -- 1.13751 1.14564 1.14881 1.15882 1.16925 Alpha virt. eigenvalues -- 1.17666 1.18759 1.20114 1.20525 1.21064 Alpha virt. eigenvalues -- 1.22242 1.22999 1.23490 1.24193 1.24944 Alpha virt. eigenvalues -- 1.25580 1.26076 1.26248 1.27020 1.28728 Alpha virt. eigenvalues -- 1.29340 1.30269 1.30577 1.31702 1.32764 Alpha virt. eigenvalues -- 1.34134 1.34146 1.36290 1.37208 1.37233 Alpha virt. eigenvalues -- 1.38030 1.38798 1.39135 1.39609 1.40380 Alpha virt. eigenvalues -- 1.40726 1.41311 1.42186 1.42691 1.46550 Alpha virt. eigenvalues -- 1.49013 1.49773 1.50056 1.50536 1.52369 Alpha virt. eigenvalues -- 1.53509 1.54139 1.56096 1.56417 1.59036 Alpha virt. eigenvalues -- 1.59330 1.60238 1.61091 1.63132 1.63530 Alpha virt. eigenvalues -- 1.64312 1.65427 1.66133 1.68583 1.68904 Alpha virt. eigenvalues -- 1.70202 1.72310 1.73481 1.74322 1.75879 Alpha virt. eigenvalues -- 1.77719 1.77887 1.79194 1.79836 1.80560 Alpha virt. eigenvalues -- 1.82278 1.82714 1.83772 1.85874 1.87299 Alpha virt. eigenvalues -- 1.88263 1.89301 1.90472 1.93773 1.95687 Alpha virt. eigenvalues -- 1.97823 2.00367 2.02100 2.03535 2.03882 Alpha virt. eigenvalues -- 2.06965 2.07807 2.09539 2.10943 2.15768 Alpha virt. eigenvalues -- 2.16548 2.18965 2.20880 2.24531 2.25269 Alpha virt. eigenvalues -- 2.25612 2.27387 2.28822 2.29413 2.31492 Alpha virt. eigenvalues -- 2.36467 2.38809 2.39419 2.42334 2.46085 Alpha virt. eigenvalues -- 2.47374 2.48994 2.50707 2.54360 2.56296 Alpha virt. eigenvalues -- 2.57969 2.60486 2.61083 2.65296 2.65982 Alpha virt. eigenvalues -- 2.66972 2.67228 2.67938 2.68955 2.71493 Alpha virt. eigenvalues -- 2.72409 2.73059 2.74082 2.75668 2.76491 Alpha virt. eigenvalues -- 2.77315 2.78001 2.78499 2.79123 2.81083 Alpha virt. eigenvalues -- 2.84512 2.87108 2.88143 2.89920 2.90260 Alpha virt. eigenvalues -- 2.91624 2.93582 2.93907 2.95375 2.96144 Alpha virt. eigenvalues -- 2.97508 2.98656 2.99420 3.00950 3.02216 Alpha virt. eigenvalues -- 3.05712 3.07865 3.09050 3.11910 3.12504 Alpha virt. eigenvalues -- 3.12707 3.14566 3.15131 3.16642 3.17810 Alpha virt. eigenvalues -- 3.18444 3.18577 3.19795 3.20571 3.21974 Alpha virt. eigenvalues -- 3.22951 3.25171 3.26361 3.27381 3.28877 Alpha virt. eigenvalues -- 3.29996 3.30204 3.31240 3.31963 3.32687 Alpha virt. eigenvalues -- 3.33096 3.34175 3.34542 3.35217 3.35922 Alpha virt. eigenvalues -- 3.36335 3.37172 3.37981 3.39959 3.40377 Alpha virt. eigenvalues -- 3.42709 3.42875 3.43944 3.45031 3.46779 Alpha virt. eigenvalues -- 3.48007 3.48477 3.49104 3.50029 3.51002 Alpha virt. eigenvalues -- 3.51677 3.52683 3.53938 3.54987 3.56012 Alpha virt. eigenvalues -- 3.57071 3.58299 3.59449 3.60027 3.60474 Alpha virt. eigenvalues -- 3.60805 3.61471 3.62096 3.62800 3.64062 Alpha virt. eigenvalues -- 3.64662 3.65821 3.66130 3.66743 3.67367 Alpha virt. eigenvalues -- 3.68923 3.69477 3.70073 3.71347 3.72934 Alpha virt. eigenvalues -- 3.74461 3.75418 3.76984 3.77514 3.78309 Alpha virt. eigenvalues -- 3.78553 3.79352 3.81379 3.82990 3.83769 Alpha virt. eigenvalues -- 3.85650 3.87497 3.89102 3.89635 3.90551 Alpha virt. eigenvalues -- 3.91393 3.92879 3.94359 3.95175 3.95838 Alpha virt. eigenvalues -- 3.97350 3.98386 4.00423 4.02056 4.04563 Alpha virt. eigenvalues -- 4.07798 4.09377 4.10210 4.11059 4.13454 Alpha virt. eigenvalues -- 4.15516 4.16579 4.18769 4.21956 4.23450 Alpha virt. eigenvalues -- 4.41092 4.44529 4.51240 4.52834 4.58069 Alpha virt. eigenvalues -- 4.64412 4.66675 4.74908 4.79155 4.82657 Alpha virt. eigenvalues -- 4.90259 5.08578 5.15360 5.19362 5.23219 Alpha virt. eigenvalues -- 5.29887 5.30335 5.52200 5.54043 5.68129 Alpha virt. eigenvalues -- 5.80117 6.04714 6.16695 6.86037 6.92645 Alpha virt. eigenvalues -- 6.96953 6.97252 7.01407 7.04837 7.07416 Alpha virt. eigenvalues -- 7.10079 7.10896 7.24986 7.28553 7.31492 Alpha virt. eigenvalues -- 7.32506 7.43225 7.50389 23.74024 23.79907 Alpha virt. eigenvalues -- 23.95156 24.04270 24.05532 24.08674 24.13296 Alpha virt. eigenvalues -- 24.14906 24.16431 24.20072 24.20554 24.22405 Alpha virt. eigenvalues -- 24.22852 24.28334 24.31548 24.34798 50.12922 Alpha virt. eigenvalues -- 50.16508 50.17166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.979331 0.214970 -0.073199 0.025937 -0.334769 0.157139 2 O 0.214970 8.359443 0.235762 0.133639 -0.024852 0.028404 3 C -0.073199 0.235762 8.259663 -0.434991 -2.123722 -0.380056 4 C 0.025937 0.133639 -0.434991 11.025805 -4.154399 2.645489 5 C -0.334769 -0.024852 -2.123722 -4.154399 15.772914 -4.261794 6 C 0.157139 0.028404 -0.380056 2.645489 -4.261794 11.088071 7 C -0.073571 -0.109790 -0.873196 -2.117707 1.013911 -1.234388 8 C -0.061097 -0.400274 1.000137 -1.187070 -0.463598 -0.886649 9 H 0.000456 -0.001412 -0.006620 -0.006613 -0.001557 -0.029693 10 C -0.002624 0.034183 0.181847 0.204838 -0.450245 0.448599 11 C -0.025920 -0.003374 -0.257845 -1.234876 2.703173 -2.002406 12 C 0.007872 0.001950 0.114272 0.378869 -0.669554 1.009925 13 C -0.000645 0.000036 -0.031786 -0.062438 -0.033402 -0.267595 14 C 0.000373 0.000024 0.007370 0.031203 0.016312 0.218744 15 C 0.000015 0.000001 0.000735 0.004609 -0.014011 0.008250 16 C 0.000001 0.000000 -0.000035 0.000024 0.002532 0.004951 17 C -0.000048 -0.000003 0.003225 -0.001168 -0.006569 -0.042296 18 C -0.000273 -0.000042 0.002216 -0.003405 -0.025687 -0.139590 19 H 0.000000 0.000000 0.000485 0.000050 -0.000453 -0.003298 20 H 0.000000 0.000000 0.000003 -0.000001 0.000001 -0.000032 21 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000009 22 H 0.000000 0.000000 0.000000 0.000000 -0.000004 -0.000019 23 H 0.000000 0.000000 0.000038 -0.000089 -0.000211 -0.001114 24 O -0.000016 0.000000 -0.009072 0.004792 -0.034761 -0.062136 25 H 0.000008 0.000000 0.000716 0.001835 -0.006488 -0.016448 26 H 0.000032 -0.000026 0.015037 0.006415 -0.008623 -0.047802 27 H 0.000346 0.000176 -0.003961 -0.008050 -0.060523 0.342745 28 H 0.001620 0.000163 -0.015629 -0.011390 0.370584 -0.012619 29 O 0.225111 0.002282 0.220182 0.426932 -0.761394 0.008382 30 H 0.442835 -0.047217 0.019018 0.015964 -0.037958 0.015962 31 H 0.419249 -0.065028 -0.011143 -0.026402 0.076340 -0.028985 7 8 9 10 11 12 1 C -0.073571 -0.061097 0.000456 -0.002624 -0.025920 0.007872 2 O -0.109790 -0.400274 -0.001412 0.034183 -0.003374 0.001950 3 C -0.873196 1.000137 -0.006620 0.181847 -0.257845 0.114272 4 C -2.117707 -1.187070 -0.006613 0.204838 -1.234876 0.378869 5 C 1.013911 -0.463598 -0.001557 -0.450245 2.703173 -0.669554 6 C -1.234388 -0.886649 -0.029693 0.448599 -2.002406 1.009925 7 C 8.990166 1.486440 -0.048682 0.348847 -2.262075 -0.183592 8 C 1.486440 7.288193 0.414184 0.168335 -1.213117 -0.088891 9 H -0.048682 0.414184 0.512182 0.012292 0.016606 -0.004094 10 C 0.348847 0.168335 0.012292 9.988079 -6.077468 -0.007999 11 C -2.262075 -1.213117 0.016606 -6.077468 19.108828 -1.779956 12 C -0.183592 -0.088891 -0.004094 -0.007999 -1.779956 9.329581 13 C 0.120456 0.049886 -0.000073 0.609923 -0.621201 -3.068419 14 C -0.202783 -0.067740 -0.000087 -0.132262 -0.337644 1.296164 15 C 0.003562 0.002810 -0.000010 0.119442 -0.288125 -0.318442 16 C -0.010452 -0.001986 0.000004 -0.025800 0.035934 0.012412 17 C 0.027523 0.022484 0.000044 0.051447 0.007391 -0.050183 18 C 0.161661 0.083636 0.000222 0.219417 0.350609 -0.348544 19 H -0.005026 0.002027 -0.000004 0.002529 0.011525 -0.019108 20 H 0.000032 0.000001 0.000000 -0.000905 0.000601 0.004990 21 H -0.000003 -0.000002 0.000000 -0.000154 -0.000182 0.005214 22 H 0.000017 0.000003 0.000000 -0.000003 0.000842 0.000696 23 H 0.001671 0.000148 0.000000 -0.003400 0.002612 0.044292 24 O 0.096420 0.020471 0.000059 0.067849 -0.122234 0.340000 25 H 0.067757 0.019569 -0.000092 0.145141 0.092764 -0.050475 26 H -0.043056 0.052543 0.004569 0.385694 -0.041232 0.018794 27 H 0.023166 0.012333 -0.000298 0.011971 0.005887 -0.002591 28 H 0.023495 -0.007520 0.000068 0.003649 -0.002147 0.000682 29 O -0.040525 0.009869 -0.000046 0.002547 -0.003867 0.001241 30 H -0.009373 -0.002234 -0.000041 -0.002448 -0.000464 0.000073 31 H 0.017827 0.016148 0.000051 0.003976 0.001449 -0.000306 13 14 15 16 17 18 1 C -0.000645 0.000373 0.000015 0.000001 -0.000048 -0.000273 2 O 0.000036 0.000024 0.000001 0.000000 -0.000003 -0.000042 3 C -0.031786 0.007370 0.000735 -0.000035 0.003225 0.002216 4 C -0.062438 0.031203 0.004609 0.000024 -0.001168 -0.003405 5 C -0.033402 0.016312 -0.014011 0.002532 -0.006569 -0.025687 6 C -0.267595 0.218744 0.008250 0.004951 -0.042296 -0.139590 7 C 0.120456 -0.202783 0.003562 -0.010452 0.027523 0.161661 8 C 0.049886 -0.067740 0.002810 -0.001986 0.022484 0.083636 9 H -0.000073 -0.000087 -0.000010 0.000004 0.000044 0.000222 10 C 0.609923 -0.132262 0.119442 -0.025800 0.051447 0.219417 11 C -0.621201 -0.337644 -0.288125 0.035934 0.007391 0.350609 12 C -3.068419 1.296164 -0.318442 0.012412 -0.050183 -0.348544 13 C 10.178778 -1.668346 0.282252 -0.509564 -0.147758 0.298112 14 C -1.668346 9.538299 -0.555768 0.233068 -1.023923 -2.190696 15 C 0.282252 -0.555768 6.067174 0.519060 0.272899 -0.093654 16 C -0.509564 0.233068 0.519060 5.026804 0.444469 -0.002185 17 C -0.147758 -1.023923 0.272899 0.444469 6.688496 -0.011780 18 C 0.298112 -2.190696 -0.093654 -0.002185 -0.011780 8.196680 19 H 0.005245 -0.013320 0.004110 0.001297 -0.057706 0.411428 20 H 0.013686 0.000556 0.003836 -0.020749 0.366238 -0.024190 21 H -0.000229 0.016921 -0.038119 0.388379 -0.033429 0.005099 22 H 0.026611 -0.037032 0.382727 -0.034672 0.009732 -0.005112 23 H -0.056949 0.419415 -0.063437 0.009626 -0.003076 0.000065 24 O -0.038589 0.039821 0.002947 -0.000661 -0.022516 -0.106530 25 H 0.083989 -0.013654 0.004145 -0.001593 0.007540 0.001212 26 H -0.011206 0.000549 -0.000062 0.000014 -0.000499 0.001517 27 H 0.011802 0.003281 -0.000336 0.000133 -0.000600 -0.002987 28 H 0.000307 -0.000148 -0.000017 0.000000 0.000004 0.000071 29 O -0.000151 0.000070 0.000002 0.000000 -0.000007 -0.000070 30 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000019 -0.000004 0.000000 0.000000 0.000000 0.000003 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000016 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000485 0.000003 0.000000 0.000000 0.000038 -0.009072 4 C 0.000050 -0.000001 0.000000 0.000000 -0.000089 0.004792 5 C -0.000453 0.000001 0.000001 -0.000004 -0.000211 -0.034761 6 C -0.003298 -0.000032 0.000009 -0.000019 -0.001114 -0.062136 7 C -0.005026 0.000032 -0.000003 0.000017 0.001671 0.096420 8 C 0.002027 0.000001 -0.000002 0.000003 0.000148 0.020471 9 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000059 10 C 0.002529 -0.000905 -0.000154 -0.000003 -0.003400 0.067849 11 C 0.011525 0.000601 -0.000182 0.000842 0.002612 -0.122234 12 C -0.019108 0.004990 0.005214 0.000696 0.044292 0.340000 13 C 0.005245 0.013686 -0.000229 0.026611 -0.056949 -0.038589 14 C -0.013320 0.000556 0.016921 -0.037032 0.419415 0.039821 15 C 0.004110 0.003836 -0.038119 0.382727 -0.063437 0.002947 16 C 0.001297 -0.020749 0.388379 -0.034672 0.009626 -0.000661 17 C -0.057706 0.366238 -0.033429 0.009732 -0.003076 -0.022516 18 C 0.411428 -0.024190 0.005099 -0.005112 0.000065 -0.106530 19 H 0.523122 -0.004017 -0.000311 0.000084 -0.000286 0.000342 20 H -0.004017 0.537534 -0.004699 -0.000257 0.000064 0.000021 21 H -0.000311 -0.004699 0.538072 -0.004724 -0.000243 0.000001 22 H 0.000084 -0.000257 -0.004724 0.536604 -0.004258 0.000181 23 H -0.000286 0.000064 -0.000243 -0.004258 0.494704 0.002994 24 O 0.000342 0.000021 0.000001 0.000181 0.002994 8.207709 25 H -0.002097 0.000008 0.000001 -0.000002 0.000029 0.004338 26 H 0.000122 0.000000 0.000000 0.000000 0.000000 -0.000549 27 H 0.000007 0.000000 0.000000 0.000000 0.000016 0.001908 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000021 29 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000012 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 0.000008 0.000032 0.000346 0.001620 0.225111 0.442835 2 O 0.000000 -0.000026 0.000176 0.000163 0.002282 -0.047217 3 C 0.000716 0.015037 -0.003961 -0.015629 0.220182 0.019018 4 C 0.001835 0.006415 -0.008050 -0.011390 0.426932 0.015964 5 C -0.006488 -0.008623 -0.060523 0.370584 -0.761394 -0.037958 6 C -0.016448 -0.047802 0.342745 -0.012619 0.008382 0.015962 7 C 0.067757 -0.043056 0.023166 0.023495 -0.040525 -0.009373 8 C 0.019569 0.052543 0.012333 -0.007520 0.009869 -0.002234 9 H -0.000092 0.004569 -0.000298 0.000068 -0.000046 -0.000041 10 C 0.145141 0.385694 0.011971 0.003649 0.002547 -0.002448 11 C 0.092764 -0.041232 0.005887 -0.002147 -0.003867 -0.000464 12 C -0.050475 0.018794 -0.002591 0.000682 0.001241 0.000073 13 C 0.083989 -0.011206 0.011802 0.000307 -0.000151 -0.000003 14 C -0.013654 0.000549 0.003281 -0.000148 0.000070 0.000000 15 C 0.004145 -0.000062 -0.000336 -0.000017 0.000002 0.000000 16 C -0.001593 0.000014 0.000133 0.000000 0.000000 0.000000 17 C 0.007540 -0.000499 -0.000600 0.000004 -0.000007 0.000000 18 C 0.001212 0.001517 -0.002987 0.000071 -0.000070 0.000000 19 H -0.002097 0.000122 0.000007 0.000000 0.000000 0.000000 20 H 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000029 0.000000 0.000016 0.000000 0.000000 0.000000 24 O 0.004338 -0.000549 0.001908 0.000021 0.000012 0.000000 25 H 0.540723 -0.011544 -0.000224 -0.000001 0.000000 0.000000 26 H -0.011544 0.552224 0.000021 0.000018 -0.000016 0.000000 27 H -0.000224 0.000021 0.472174 -0.002591 -0.000331 -0.000001 28 H -0.000001 0.000018 -0.002591 0.513682 -0.000066 -0.000006 29 O 0.000000 -0.000016 -0.000331 -0.000066 8.372621 -0.045226 30 H 0.000000 0.000000 -0.000001 -0.000006 -0.045226 0.545697 31 H 0.000000 -0.000001 0.000001 -0.000038 -0.066592 -0.051338 31 1 C 0.419249 2 O -0.065028 3 C -0.011143 4 C -0.026402 5 C 0.076340 6 C -0.028985 7 C 0.017827 8 C 0.016148 9 H 0.000051 10 C 0.003976 11 C 0.001449 12 C -0.000306 13 C 0.000019 14 C -0.000004 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000003 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 -0.000001 27 H 0.000001 28 H -0.000038 29 O -0.066592 30 H -0.051338 31 H 0.564860 Mulliken charges: 1 1 C 0.096867 2 O -0.359015 3 C 0.160550 4 C 0.342197 5 C -0.481195 6 C -0.559750 7 C 0.831266 8 C -0.269039 9 H 0.138588 10 C -0.307295 11 C -0.064089 12 C 0.025128 13 C 0.837250 14 C 0.421237 15 C -0.306596 16 C -0.071012 17 C -0.499931 18 C -0.777203 19 H 0.143253 20 H 0.127278 21 H 0.128399 22 H 0.128585 23 H 0.157388 24 O -0.392821 25 H 0.132842 26 H 0.127067 27 H 0.196524 28 H 0.137808 29 O -0.350960 30 H 0.156762 31 H 0.149914 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.403543 2 O -0.359015 3 C 0.160550 4 C 0.342197 5 C -0.343386 6 C -0.363226 7 C 0.831266 8 C -0.130452 10 C -0.180228 11 C 0.068753 12 C 0.025128 13 C 0.837250 14 C 0.578625 15 C -0.178011 16 C 0.057387 17 C -0.372654 18 C -0.633949 24 O -0.392821 29 O -0.350960 Electronic spatial extent (au): = 7619.5244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2930 Y= -2.2071 Z= -1.1396 Tot= 2.5012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.4178 YY= -105.3538 ZZ= -111.3864 XY= 1.4386 XZ= -1.4163 YZ= -1.3220 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.9683 YY= -3.9678 ZZ= -10.0004 XY= 1.4386 XZ= -1.4163 YZ= -1.3220 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.2936 YYY= 0.5638 ZZZ= -9.0662 XYY= -11.2381 XXY= -0.4370 XXZ= -66.2588 XZZ= 24.5465 YZZ= -5.4449 YYZ= 1.8847 XYZ= -1.5398 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7748.9834 YYYY= -811.9626 ZZZZ= -503.3214 XXXY= -111.0159 XXXZ= -1.5665 YYYX= 11.3631 YYYZ= -3.7159 ZZZX= -75.8173 ZZZY= 3.3525 XXYY= -1632.5397 XXZZ= -1549.6117 YYZZ= -227.4405 XXYZ= 49.7528 YYXZ= 21.7914 ZZXY= -1.4000 N-N= 1.254380871053D+03 E-N=-4.472690617978D+03 KE= 8.394215192851D+02 1\1\GINC-COMPUTE-0-1\SP\RM062X\6-311+G(2d,p)\C16H12O3\ZDANOVSKAIA\23-M ay-2017\0\\#N M062X/6-311+G(2d,p) NMR Geom=Connectivity\\cis-3-(1,3-Be nzodioxol-5-yl)-1-phenyl-2-propen-1-one\\0,1\C\O,1,1.422246617\C,2,1.3 69965775,1,105.0171734\C,3,1.387199518,2,109.2866796,1,-12.08353934,0\ C,4,1.371968021,3,121.6858266,2,-177.2294769,0\C,5,1.397716865,4,117.3 120938,3,-1.13023488,0\C,6,1.396420024,5,121.6607632,4,0.31556152,0\C, 3,1.366262147,4,121.8622281,5,0.22128466,0\H,8,1.08248785,3,120.912473 9,4,-178.9878215,0\C,7,1.467365453,8,115.4483612,3,179.0755288,0\C,10, 1.342561466,7,133.8475394,8,-154.0736836,0\C,11,1.482674574,10,129.905 0357,7,-1.15847586,0\C,12,1.501160379,11,116.6994297,10,144.9320672,0\ C,13,1.393965134,12,118.0381786,11,160.8564393,0\C,14,1.38480565,13,12 0.275041,12,179.2619765,0\C,15,1.390964413,14,119.9697168,13,-0.770712 75,0\C,16,1.38791018,15,120.0657495,14,0.03906415,0\C,17,1.388603236,1 6,119.9846505,15,0.65408108,0\H,18,1.082978942,17,119.6698847,16,-179. 1133911,0\H,17,1.082591698,16,120.0999108,15,-179.313967,0\H,16,1.0831 63565,15,119.9943787,14,-179.7814183,0\H,15,1.082692713,14,120.022203, 13,179.3417042,0\H,14,1.082567908,13,118.4356322,12,-0.75550752,0\O,12 ,1.213661947,11,123.6891579,10,-37.04579167,0\H,11,1.084379825,10,115. 9961815,7,175.2698894,0\H,10,1.088063361,7,112.1400361,8,21.24049898,0 \H,6,1.077945606,7,118.9693687,8,-177.7223744,0\H,5,1.081353542,6,121. 3888191,7,-179.1868035,0\O,1,1.424264624,2,107.2812785,3,19.2400346,0\ H,1,1.087098265,2,109.5162073,3,137.911928,0\H,1,1.094957117,2,109.386 2409,3,-99.0226798,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-842.46649 73\RMSD=4.872e-09\Dipole=-0.518958,0.6814965,0.4843114\Quadrupole=3.81 36479,-5.3597787,1.5461309,4.4153911,5.4564178,4.1274631\PG=C01 [X(C16 H12O3)]\\@ ... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 0 days 2 hours 28 minutes 2.2 seconds. File lengths (MBytes): RWF= 194 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 09 at Tue May 23 16:43:22 2017.