Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567483/Gau-24409.inp" -scrdir="/scratch/webmo-5066/567483/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24410. 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 26-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------- #N M062X/cc-pVTZ NMR Geom=Connectivity -------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,74=-55/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ----------------------------------------- C16H12O3 trans-3,4-methylenedioxychalcone ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 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 O 10 B10 7 A9 8 D8 0 C 10 B11 7 A10 8 D9 0 C 12 B12 10 A11 7 D10 0 C 13 B13 12 A12 10 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 C 14 B18 13 A17 12 D16 0 H 19 B19 14 A18 13 D17 0 H 18 B20 19 A19 14 D18 0 H 17 B21 18 A20 19 D19 0 H 16 B22 17 A21 18 D20 0 H 15 B23 14 A22 13 D21 0 H 13 B24 12 A23 10 D22 0 H 12 B25 10 A24 7 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 1.41975 B2 1.36678 B3 1.39075 B4 1.37103 B5 1.39812 B6 1.38965 B7 1.36473 B8 1.07981 B9 1.49397 B10 1.21392 B11 1.48576 B12 1.33419 B13 1.46322 B14 1.39777 B15 1.38249 B16 1.39061 B17 1.38628 B18 1.39526 B19 1.08277 B20 1.08142 B21 1.08146 B22 1.08152 B23 1.08148 B24 1.08582 B25 1.07959 B26 1.07957 B27 1.07961 B28 1.42569 B29 1.0871 B30 1.09352 A1 105.82259 A2 109.11127 A3 121.96828 A4 116.65889 A5 121.70127 A6 122.00314 A7 122.9074 A8 116.6404 A9 120.03138 A10 118.82955 A11 119.65601 A12 127.25592 A13 122.91183 A14 120.66004 A15 120.26151 A16 119.74322 A17 118.65317 A18 118.94191 A19 119.89143 A20 120.18913 A21 119.92134 A22 120.00182 A23 116.5285 A24 118.89229 A25 120.12558 A26 122.00286 A27 107.36243 A28 109.6687 A29 109.6544 D1 -9.72091 D2 -178.53823 D3 0.30592 D4 -0.33126 D5 0.11447 D6 179.42614 D7 178.78728 D8 -13.02301 D9 166.19385 D10 172.81646 D11 179.07781 D12 -3.77543 D13 179.87568 D14 0.0311 D15 0.10193 D16 176.32538 D17 0.14169 D18 179.85146 D19 -179.87455 D20 -179.76147 D21 -0.55463 D22 -1.11722 D23 -8.48362 D24 178.00527 D25 179.55785 D26 15.27122 D27 133.98022 D28 -103.18599 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 1.419753 3 6 0 1.314996 0.000000 1.792419 4 6 0 2.106237 -0.221884 0.670417 5 6 0 3.472559 -0.302662 0.750168 6 6 0 4.036437 -0.157167 2.021238 7 6 0 3.252416 0.065291 3.146826 8 6 0 1.852264 0.152532 3.037640 9 1 0 1.252608 0.334286 3.917051 10 6 0 3.831562 0.261602 4.509910 11 8 0 3.144016 0.712524 5.402961 12 6 0 5.247430 -0.120292 4.748574 13 6 0 5.824461 0.178903 5.913725 14 6 0 7.192164 -0.132023 6.330533 15 6 0 8.074031 -0.879820 5.545127 16 6 0 9.358148 -1.144052 5.983878 17 6 0 9.789292 -0.667613 7.217134 18 6 0 8.925186 0.073168 8.008543 19 6 0 7.637391 0.335881 7.567302 20 1 0 6.959765 0.912703 8.184138 21 1 0 9.252403 0.446604 8.969245 22 1 0 10.794148 -0.876983 7.557688 23 1 0 10.028631 -1.725556 5.365822 24 1 0 7.751950 -1.263973 4.586849 25 1 0 5.213935 0.715599 6.633598 26 1 0 5.780516 -0.655341 3.977172 27 1 0 5.111982 -0.190809 2.108103 28 1 0 4.077462 -0.468644 -0.128527 29 8 0 1.312678 -0.358399 -0.425446 30 1 0 -0.710850 -0.736616 -0.365898 31 1 0 -0.234913 1.002661 -0.367802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419753 0.000000 3 C 2.223056 1.366782 0.000000 4 C 2.221469 2.246546 1.390749 0.000000 5 C 3.565532 3.549453 2.415154 1.371030 0.000000 6 C 4.516960 4.084031 2.735563 2.356816 1.398123 7 C 4.526034 3.683104 2.364800 2.743866 2.434712 8 C 3.561096 2.464083 1.364734 2.410069 2.839909 9 H 4.126023 2.813766 2.151674 3.402741 3.919571 10 C 5.923562 4.929338 3.712990 4.237005 3.818761 11 O 6.291623 5.124303 4.109626 4.934276 4.773576 12 C 7.078062 6.215388 4.921115 5.148669 4.378434 13 C 8.302318 7.358814 6.111665 6.440350 5.694354 14 C 9.582291 8.709789 7.426508 7.609971 6.708581 15 C 9.834251 9.109488 7.780840 7.733709 6.670704 16 C 11.166494 10.474495 9.141635 9.037339 7.920848 17 C 12.180433 11.396735 10.083994 10.103837 9.047428 18 C 11.991708 11.093983 9.826523 10.021638 9.086056 19 C 10.756701 9.809940 8.569409 8.858431 8.014167 20 H 10.781998 9.748244 8.576160 9.016653 8.300701 21 H 12.893943 11.949948 10.710216 10.972016 10.075775 22 H 13.206111 12.448171 11.129319 11.106010 10.013882 23 H 11.504044 10.914323 9.574664 9.331248 8.143155 24 H 9.095578 8.468817 7.130277 6.949710 5.827301 25 H 8.467692 7.408197 6.257062 6.789418 6.219646 26 H 7.047108 6.354858 5.014328 4.962141 3.983039 27 H 5.532889 5.161646 3.814861 3.332028 2.131715 28 H 4.106317 4.386627 3.397187 2.141245 1.079612 29 O 1.425685 2.292669 2.246637 1.359884 2.459727 30 H 1.087103 2.058266 3.050408 3.045468 4.351417 31 H 1.093522 2.062974 2.841496 2.838730 4.086450 6 7 8 9 10 6 C 0.000000 7 C 1.389649 0.000000 8 C 2.428909 1.407110 0.000000 9 H 3.403724 2.159823 1.079808 0.000000 10 C 2.531962 1.493970 2.469230 2.647218 0.000000 11 O 3.604002 2.349640 2.752628 2.434834 1.213915 12 C 2.984331 2.565175 3.811678 4.105688 1.485762 13 C 4.296677 3.779425 4.904173 4.991260 2.439095 14 C 5.341280 5.069175 6.280020 6.428115 3.842299 15 C 5.407605 5.467454 6.787019 7.117338 4.513654 16 C 6.707986 6.840419 8.166992 8.494529 5.889958 17 C 7.768734 7.735327 9.007620 9.207025 6.609618 18 C 7.733095 7.471056 8.645369 8.699249 6.182310 19 C 6.630897 6.232321 7.349772 7.354575 4.882366 20 H 6.904478 6.311660 7.290465 7.149422 4.869244 21 H 8.708941 8.369337 9.488545 9.462240 7.021782 22 H 8.765675 8.787565 10.072141 10.284083 7.685241 23 H 7.039352 7.351745 8.706355 9.130195 6.563920 24 H 4.648916 4.907791 6.262015 6.726403 4.207463 25 H 4.839637 4.053151 4.954674 4.818416 2.574319 26 H 2.667521 2.756822 4.119046 4.635183 2.218787 27 H 1.079571 2.145347 3.407005 4.294506 2.759135 28 H 2.172599 3.419608 3.919436 4.999120 4.702002 29 O 3.666827 4.086958 3.541915 4.397807 5.575564 30 H 5.345177 5.356283 4.352494 4.831734 6.738208 31 H 5.029627 5.039121 4.083633 4.584693 6.393548 11 12 13 14 15 11 O 0.000000 12 C 2.355028 0.000000 13 C 2.780362 1.334188 0.000000 14 C 4.238060 2.506934 1.463222 0.000000 15 C 5.182743 3.033323 2.513430 1.397768 0.000000 16 C 6.511511 4.412716 3.773868 2.415752 1.382490 17 C 7.025360 5.198254 4.258562 2.796066 2.404736 18 C 6.373363 4.918405 3.743520 2.420989 2.775081 19 C 5.001664 3.723604 2.458795 1.395262 2.399537 20 H 4.725987 3.975207 2.642377 2.140400 3.379218 21 H 7.078240 5.845959 4.599854 3.397380 3.856494 22 H 8.105177 6.263367 5.339972 3.877519 3.383702 23 H 7.303666 5.081116 4.647818 3.393458 2.137260 24 H 5.079924 2.758039 2.749128 2.152929 1.081483 25 H 2.408119 2.062316 1.085818 2.173408 3.451128 26 H 3.294702 1.079592 2.109060 2.793729 2.787308 27 H 3.942713 2.644883 3.889353 4.707391 4.589292 28 H 5.732699 5.027553 6.322984 7.178728 6.952120 29 O 6.202500 6.504572 7.799357 8.958954 9.035237 30 H 7.088000 7.876471 9.109453 10.376192 10.589375 31 H 6.693508 7.582508 8.766537 10.065619 10.370391 16 17 18 19 20 16 C 0.000000 17 C 1.390610 0.000000 18 C 2.401739 1.386278 0.000000 19 C 2.767388 2.400061 1.386409 0.000000 20 H 3.850147 3.382118 2.144419 1.082769 0.000000 21 H 3.384344 2.144673 1.081422 2.141488 2.467759 22 H 2.147160 1.081457 2.144546 3.381752 4.277605 23 H 1.081521 2.145666 3.381860 3.848905 4.931659 24 H 2.132122 3.380060 3.856478 3.384635 4.278547 25 H 4.588566 4.815359 4.009561 2.624715 2.343277 26 H 4.131000 5.154395 5.164459 4.161675 4.641978 27 H 5.827541 6.943109 7.030320 6.038041 6.445948 28 H 8.105758 9.307165 9.487144 8.517401 8.905964 29 O 10.316311 11.417426 11.369639 10.216067 10.374499 30 H 11.910936 12.952224 12.792194 11.566289 11.604383 31 H 11.703805 12.680920 12.447270 11.197483 11.176187 21 22 23 24 25 21 H 0.000000 22 H 2.474137 0.000000 23 H 4.278489 2.471916 0.000000 24 H 4.937897 4.269732 2.450129 0.000000 25 H 4.672990 5.876141 5.545069 3.814368 0.000000 26 H 6.179731 6.164878 4.595671 2.151440 3.042546 27 H 8.038946 7.902899 6.094392 3.776943 4.616500 28 H 10.506529 10.215601 8.196591 6.030687 6.958472 29 O 12.326698 12.405548 10.553470 8.210200 8.136545 30 H 13.704427 13.970250 12.213397 9.819715 9.284662 31 H 13.322868 13.710821 12.068883 9.668308 8.876483 26 27 28 29 30 26 H 0.000000 27 H 2.038662 0.000000 28 H 4.448821 2.479907 0.000000 29 O 6.279553 4.569646 2.782866 0.000000 30 H 7.810678 6.350115 4.801676 2.059432 0.000000 31 H 7.603496 6.011968 4.562737 2.061758 1.803220 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 -5.898036 0.094891 -0.016759 2 8 0 -4.992616 -0.939794 -0.370791 3 6 0 -3.742714 -0.433646 -0.147962 4 6 0 -3.843073 0.928584 0.113651 5 6 0 -2.738240 1.706434 0.346063 6 6 0 -1.497587 1.063397 0.301005 7 6 0 -1.389399 -0.297374 0.040769 8 6 0 -2.539223 -1.076011 -0.186363 9 1 0 -2.444991 -2.134287 -0.379128 10 6 0 -0.079712 -1.015975 0.024106 11 8 0 -0.051842 -2.229058 0.059360 12 6 0 1.172889 -0.220724 -0.053710 13 6 0 2.351889 -0.831830 0.074998 14 6 0 3.679069 -0.219383 0.007775 15 6 0 3.877598 1.132627 -0.286180 16 6 0 5.153145 1.663532 -0.335139 17 6 0 6.258402 0.855346 -0.092159 18 6 0 6.077567 -0.488113 0.197982 19 6 0 4.797642 -1.018855 0.245253 20 1 0 4.653533 -2.068218 0.469882 21 1 0 6.931843 -1.123589 0.387337 22 1 0 7.254850 1.273718 -0.132218 23 1 0 5.291106 2.711175 -0.565571 24 1 0 3.029116 1.773072 -0.484961 25 1 0 2.326245 -1.902751 0.252401 26 1 0 1.106014 0.841381 -0.235313 27 1 0 -0.613345 1.647819 0.506042 28 1 0 -2.828409 2.761848 0.554707 29 8 0 -5.149038 1.304993 0.068293 30 1 0 -6.658304 0.195319 -0.787278 31 1 0 -6.341009 -0.122001 0.959214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4798256 0.1258322 0.1166547 Standard basis: CC-pVTZ (5D, 7F) There are 845 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1192 primitive gaussians, 845 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1232.8832002510 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. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 738 RedAO= T EigKep= 3.10D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -842.532345964 A.U. after 16 cycles NFock= 16 Conv=0.94D-08 -V/T= 2.0056 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 738 NBasis= 738 NAE= 66 NBE= 66 NFC= 0 NFV= 0 NROrb= 738 NOA= 66 NOB= 66 NVA= 672 NVB= 672 **** Warning!!: The largest alpha MO coefficient is 0.35492292D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 31 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.48D-12 3.33D-08 XBig12= 7.07D+01 1.45D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.48D-12 3.33D-08 XBig12= 6.76D-01 2.29D-01. 3 vectors produced by pass 2 Test12= 1.48D-12 3.33D-08 XBig12= 1.09D-02 4.46D-02. 3 vectors produced by pass 3 Test12= 1.48D-12 3.33D-08 XBig12= 1.63D-04 4.03D-03. 3 vectors produced by pass 4 Test12= 1.48D-12 3.33D-08 XBig12= 2.42D-06 5.34D-04. 3 vectors produced by pass 5 Test12= 1.48D-12 3.33D-08 XBig12= 3.12D-08 6.37D-05. 3 vectors produced by pass 6 Test12= 1.48D-12 3.33D-08 XBig12= 4.13D-10 3.94D-06. 3 vectors produced by pass 7 Test12= 1.48D-12 3.33D-08 XBig12= 5.45D-12 6.02D-07. 2 vectors produced by pass 8 Test12= 1.48D-12 3.33D-08 XBig12= 6.03D-14 5.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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 = 81.4575 Anisotropy = 50.6409 XX= 80.5539 YX= -1.9848 ZX= -0.2064 XY= 3.7754 YY= 113.3052 ZY= 11.5046 XZ= -15.9435 YZ= 10.7044 ZZ= 50.5133 Eigenvalues: 46.6663 82.4881 115.2181 2 O Isotropic = 205.8349 Anisotropy = 145.6592 XX= 225.1209 YX= 93.1820 ZX= 17.3146 XY= 61.0691 YY= 203.5624 ZY= -3.2670 XZ= 27.5643 YZ= 58.1795 ZZ= 188.8215 Eigenvalues: 135.6760 178.8877 302.9410 3 C Isotropic = 20.3217 Anisotropy = 117.3693 XX= -32.3856 YX= -32.1595 ZX= -16.7127 XY= -47.0818 YY= 0.6226 ZY= -23.5776 XZ= -23.6876 YZ= -19.2488 ZZ= 92.7281 Eigenvalues: -64.0663 26.4636 98.5679 4 C Isotropic = 16.2593 Anisotropy = 126.9999 XX= -53.9738 YX= 29.6410 ZX= -5.5833 XY= 46.5442 YY= 6.5497 ZY= -15.1722 XZ= -2.4165 YZ= -22.4979 ZZ= 96.2022 Eigenvalues: -72.4894 20.3415 100.9259 5 C Isotropic = 64.6546 Anisotropy = 167.1314 XX= 39.6500 YX= 21.5510 ZX= -4.8497 XY= 5.9016 YY= -13.6207 ZY= -37.9544 XZ= -7.5750 YZ= -37.7322 ZZ= 167.9344 Eigenvalues: -23.5773 41.4655 176.0755 6 C Isotropic = 45.8630 Anisotropy = 197.9986 XX= -37.8262 YX= -36.4594 ZX= -25.4082 XY= -25.5570 YY= 6.1196 ZY= -38.8767 XZ= -26.9059 YZ= -28.7240 ZZ= 169.2955 Eigenvalues: -60.5080 20.2349 177.8620 7 C Isotropic = 33.4499 Anisotropy = 185.5749 XX= -44.6351 YX= 25.4082 ZX= -11.6983 XY= 26.9904 YY= -0.9010 ZY= -26.4728 XZ= -17.7879 YZ= -49.1508 ZZ= 145.8858 Eigenvalues: -56.9338 0.1170 157.1665 8 C Isotropic = 60.8989 Anisotropy = 182.7707 XX= 27.2981 YX= -13.9408 ZX= -13.5180 XY= -3.1002 YY= -18.2144 ZY= -39.7576 XZ= -18.1290 YZ= -39.6482 ZZ= 173.6128 Eigenvalues: -28.4928 28.4434 182.7460 9 H Isotropic = 23.2115 Anisotropy = 7.7562 XX= 28.0224 YX= -1.4542 ZX= 0.4049 XY= -1.0823 YY= 22.9174 ZY= 0.1766 XZ= 1.3062 YZ= 0.3348 ZZ= 18.6947 Eigenvalues: 18.5841 22.6681 28.3823 10 C Isotropic = -19.0499 Anisotropy = 178.2137 XX= -115.2952 YX= 2.0640 ZX= 7.3134 XY= 0.0130 YY= -40.7174 ZY= 4.8850 XZ= 13.5456 YZ= 9.8254 ZZ= 98.8630 Eigenvalues: -115.8081 -41.1008 99.7592 11 O Isotropic = -306.6256 Anisotropy = 1069.5613 XX= -415.7480 YX= 30.7681 ZX= 28.3812 XY= 14.8146 YY= -907.6289 ZY= 39.4160 XZ= 27.3718 YZ= 60.7707 ZZ= 403.5001 Eigenvalues: -910.4940 -415.7980 406.4153 12 C Isotropic = 52.0308 Anisotropy = 160.7888 XX= 45.4473 YX= -56.6121 ZX= 5.5766 XY= -48.5197 YY= -43.1089 ZY= 27.7950 XZ= 5.4247 YZ= 38.1623 ZZ= 153.7541 Eigenvalues: -72.1672 69.0363 159.2234 13 C Isotropic = 19.2904 Anisotropy = 191.0359 XX= -7.1179 YX= -56.9192 ZX= 6.5054 XY= -41.4819 YY= -75.0911 ZY= 36.8073 XZ= 2.0762 YZ= 38.8276 ZZ= 140.0802 Eigenvalues: -106.0493 17.2728 146.6477 14 C Isotropic = 32.5221 Anisotropy = 223.3041 XX= -66.2162 YX= -28.9451 ZX= -6.1024 XY= -27.5104 YY= -7.6796 ZY= 40.7761 XZ= -9.8056 YZ= 42.2139 ZZ= 171.4622 Eigenvalues: -77.9018 -5.9233 181.3915 15 C Isotropic = 43.9552 Anisotropy = 207.4955 XX= -33.6223 YX= 47.1512 ZX= -23.3438 XY= 47.4500 YY= -4.3415 ZY= 45.7120 XZ= -20.9395 YZ= 48.7325 ZZ= 169.8294 Eigenvalues: -77.2066 26.7866 182.2855 16 C Isotropic = 38.7413 Anisotropy = 210.8880 XX= 23.4571 YX= -14.5704 ZX= -5.3738 XY= -14.3933 YY= -73.1861 ZY= 56.2833 XZ= -5.8784 YZ= 57.7327 ZZ= 165.9530 Eigenvalues: -87.5796 24.4702 179.3333 17 C Isotropic = 36.5949 Anisotropy = 216.2015 XX= -73.7582 YX= -39.7975 ZX= -5.0169 XY= -39.6356 YY= 11.0564 ZY= 36.0188 XZ= -5.9075 YZ= 35.1684 ZZ= 172.4864 Eigenvalues: -89.7069 18.7622 180.7292 18 C Isotropic = 38.5765 Anisotropy = 213.2733 XX= -47.3209 YX= 50.1853 ZX= -24.0432 XY= 49.4057 YY= -6.6663 ZY= 44.5398 XZ= -23.2537 YZ= 43.6736 ZZ= 169.7165 Eigenvalues: -88.4959 23.4667 180.7586 19 C Isotropic = 33.3197 Anisotropy = 194.8750 XX= 19.3310 YX= -9.6976 ZX= -6.0441 XY= -12.3374 YY= -71.0191 ZY= 51.7790 XZ= -3.1770 YZ= 50.8705 ZZ= 151.6471 Eigenvalues: -83.2133 19.9359 163.2363 20 H Isotropic = 23.5085 Anisotropy = 8.0374 XX= 28.7657 YX= -0.9457 ZX= 0.6318 XY= -0.3568 YY= 21.4861 ZY= -0.0787 XZ= 0.5759 YZ= -0.1030 ZZ= 20.2737 Eigenvalues: 20.2293 21.4294 28.8668 21 H Isotropic = 23.5353 Anisotropy = 6.2812 XX= 24.5099 YX= 2.6415 ZX= -0.4043 XY= 2.5626 YY= 25.3912 ZY= -0.8852 XZ= -0.4143 YZ= -0.9510 ZZ= 20.7048 Eigenvalues: 20.5289 22.3543 27.7228 22 H Isotropic = 23.6536 Anisotropy = 5.9812 XX= 23.1962 YX= -1.8531 ZX= 0.5420 XY= -1.8575 YY= 26.5116 ZY= -1.2858 XZ= 0.4343 YZ= -1.3064 ZZ= 21.2531 Eigenvalues: 20.9492 22.3706 27.6411 23 H Isotropic = 23.5325 Anisotropy = 6.7879 XX= 28.0167 YX= -0.2832 ZX= 0.4630 XY= -0.3619 YY= 22.1925 ZY= -0.3721 XZ= 0.3404 YZ= -0.3747 ZZ= 20.3883 Eigenvalues: 20.2997 22.2400 28.0578 24 H Isotropic = 22.8523 Anisotropy = 9.3177 XX= 25.7196 YX= 4.4579 ZX= -0.8244 XY= 3.3945 YY= 24.0523 ZY= -0.7189 XZ= -0.9625 YZ= -1.2051 ZZ= 18.7852 Eigenvalues: 18.6059 20.8870 29.0641 25 H Isotropic = 22.8911 Anisotropy = 9.3366 XX= 28.8132 YX= -2.1028 ZX= 0.6869 XY= -0.6909 YY= 20.1522 ZY= 0.3164 XZ= 1.1949 YZ= 0.3237 ZZ= 19.7077 Eigenvalues: 19.2936 20.2641 29.1154 26 H Isotropic = 23.0837 Anisotropy = 13.0665 XX= 31.3794 YX= -2.9282 ZX= 0.2511 XY= -0.9351 YY= 19.1691 ZY= 1.0409 XZ= -2.4445 YZ= 0.9445 ZZ= 18.7026 Eigenvalues: 17.9057 19.5507 31.7947 27 H Isotropic = 23.3645 Anisotropy = 8.0938 XX= 26.4001 YX= -3.5922 ZX= -0.8429 XY= -2.3304 YY= 24.5639 ZY= 0.2794 XZ= -1.3619 YZ= 1.1423 ZZ= 19.1294 Eigenvalues: 18.9495 22.3836 28.7603 28 H Isotropic = 24.3395 Anisotropy = 5.6419 XX= 27.8813 YX= 0.9221 ZX= 0.6997 XY= 0.6400 YY= 24.4089 ZY= 0.6067 XZ= 0.2243 YZ= 0.9343 ZZ= 20.7282 Eigenvalues: 20.5608 24.3568 28.1007 29 O Isotropic = 197.8483 Anisotropy = 140.0789 XX= 231.9994 YX= -89.6711 ZX= -19.4383 XY= -66.5278 YY= 186.4864 ZY= 9.1634 XZ= 12.4008 YZ= -47.1432 ZZ= 175.0590 Eigenvalues: 122.1864 180.1242 291.2342 30 H Isotropic = 25.5994 Anisotropy = 6.3459 XX= 28.8757 YX= -0.3888 ZX= 2.6261 XY= -0.1825 YY= 25.5049 ZY= 0.5952 XZ= 2.6918 YZ= 0.7367 ZZ= 22.4176 Eigenvalues: 21.3382 25.6300 29.8300 31 H Isotropic = 26.0251 Anisotropy = 7.6555 XX= 26.8720 YX= 0.6974 ZX= -3.5888 XY= 1.3274 YY= 26.4732 ZY= 0.0300 XZ= -6.5379 YZ= -0.1979 ZZ= 24.7302 Eigenvalues: 20.5696 26.3769 31.1288 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68165 -19.67707 -19.60547 -10.66817 -10.62761 Alpha occ. eigenvalues -- -10.61814 -10.61222 -10.56209 -10.56145 -10.55992 Alpha occ. eigenvalues -- -10.55835 -10.55667 -10.55383 -10.55370 -10.55330 Alpha occ. eigenvalues -- -10.55288 -10.55197 -10.55106 -10.54589 -1.27038 Alpha occ. eigenvalues -- -1.17273 -1.16231 -0.98280 -0.98018 -0.91127 Alpha occ. eigenvalues -- -0.88193 -0.86589 -0.85674 -0.84332 -0.78955 Alpha occ. eigenvalues -- -0.74651 -0.72491 -0.71883 -0.70201 -0.67176 Alpha occ. eigenvalues -- -0.63433 -0.62146 -0.61397 -0.60693 -0.59605 Alpha occ. eigenvalues -- -0.57718 -0.54475 -0.53927 -0.52733 -0.52269 Alpha occ. eigenvalues -- -0.51506 -0.49873 -0.49805 -0.49251 -0.48296 Alpha occ. eigenvalues -- -0.48249 -0.47101 -0.46483 -0.45779 -0.45569 Alpha occ. eigenvalues -- -0.44660 -0.42084 -0.41524 -0.40648 -0.39359 Alpha occ. eigenvalues -- -0.37154 -0.32910 -0.32036 -0.31476 -0.29155 Alpha occ. eigenvalues -- -0.27645 Alpha virt. eigenvalues -- -0.05127 0.00427 0.01544 0.01946 0.06254 Alpha virt. eigenvalues -- 0.06511 0.07613 0.07907 0.09341 0.10370 Alpha virt. eigenvalues -- 0.11468 0.12063 0.12284 0.12593 0.13201 Alpha virt. eigenvalues -- 0.13560 0.14872 0.16792 0.17380 0.19216 Alpha virt. eigenvalues -- 0.19863 0.20190 0.21527 0.22833 0.24683 Alpha virt. eigenvalues -- 0.25257 0.25870 0.26788 0.26900 0.27661 Alpha virt. eigenvalues -- 0.28823 0.29282 0.29627 0.29928 0.31030 Alpha virt. eigenvalues -- 0.31192 0.31840 0.32255 0.33083 0.33710 Alpha virt. eigenvalues -- 0.34183 0.34654 0.35048 0.35550 0.36391 Alpha virt. eigenvalues -- 0.37065 0.37727 0.38184 0.38521 0.38735 Alpha virt. eigenvalues -- 0.39457 0.39809 0.40353 0.40816 0.41098 Alpha virt. eigenvalues -- 0.42357 0.42655 0.42903 0.43360 0.43550 Alpha virt. eigenvalues -- 0.43858 0.44517 0.45004 0.45225 0.45499 Alpha virt. eigenvalues -- 0.46114 0.46556 0.46717 0.47418 0.47932 Alpha virt. eigenvalues -- 0.48350 0.48770 0.48953 0.49088 0.49691 Alpha virt. eigenvalues -- 0.50406 0.51326 0.51860 0.52314 0.53796 Alpha virt. eigenvalues -- 0.54311 0.55386 0.55511 0.56267 0.57297 Alpha virt. eigenvalues -- 0.57368 0.57974 0.58418 0.59498 0.60042 Alpha virt. eigenvalues -- 0.60174 0.61398 0.62337 0.62970 0.64355 Alpha virt. eigenvalues -- 0.64934 0.66744 0.67050 0.67575 0.68447 Alpha virt. eigenvalues -- 0.69288 0.69983 0.70452 0.71006 0.71453 Alpha virt. eigenvalues -- 0.72086 0.72869 0.73572 0.73937 0.75170 Alpha virt. eigenvalues -- 0.75950 0.77008 0.77287 0.77720 0.78215 Alpha virt. eigenvalues -- 0.78856 0.79968 0.80517 0.80758 0.81581 Alpha virt. eigenvalues -- 0.81889 0.82248 0.82744 0.83356 0.84204 Alpha virt. eigenvalues -- 0.84901 0.86008 0.87001 0.87511 0.88659 Alpha virt. eigenvalues -- 0.89333 0.89806 0.89918 0.90446 0.91099 Alpha virt. eigenvalues -- 0.92242 0.93202 0.94343 0.94898 0.95600 Alpha virt. eigenvalues -- 0.96287 0.97041 0.98049 0.98204 0.98928 Alpha virt. eigenvalues -- 1.00725 1.01304 1.01854 1.02572 1.02645 Alpha virt. eigenvalues -- 1.03106 1.03953 1.04086 1.05264 1.05415 Alpha virt. eigenvalues -- 1.06683 1.07212 1.08421 1.08785 1.09684 Alpha virt. eigenvalues -- 1.10666 1.11281 1.11554 1.12506 1.13696 Alpha virt. eigenvalues -- 1.13996 1.14934 1.16326 1.17097 1.17652 Alpha virt. eigenvalues -- 1.17963 1.19726 1.20487 1.21677 1.22596 Alpha virt. eigenvalues -- 1.23380 1.24213 1.25517 1.26814 1.26981 Alpha virt. eigenvalues -- 1.28238 1.29021 1.29327 1.29883 1.30547 Alpha virt. eigenvalues -- 1.31158 1.31763 1.31884 1.32474 1.33078 Alpha virt. eigenvalues -- 1.34228 1.35288 1.35440 1.36765 1.37603 Alpha virt. eigenvalues -- 1.38747 1.39097 1.39680 1.40006 1.40433 Alpha virt. eigenvalues -- 1.41827 1.41894 1.43063 1.43674 1.44785 Alpha virt. eigenvalues -- 1.45676 1.45997 1.46600 1.47652 1.48516 Alpha virt. eigenvalues -- 1.49076 1.50529 1.51639 1.52574 1.53458 Alpha virt. eigenvalues -- 1.54032 1.55005 1.56554 1.57868 1.60203 Alpha virt. eigenvalues -- 1.61839 1.62779 1.63274 1.64238 1.65961 Alpha virt. eigenvalues -- 1.66895 1.70113 1.70737 1.73851 1.75137 Alpha virt. eigenvalues -- 1.76619 1.78155 1.80467 1.81399 1.83609 Alpha virt. eigenvalues -- 1.86086 1.89207 1.90894 1.92061 1.93141 Alpha virt. eigenvalues -- 1.94105 1.94487 1.95709 1.98850 2.00279 Alpha virt. eigenvalues -- 2.01799 2.02289 2.02977 2.03835 2.05799 Alpha virt. eigenvalues -- 2.07014 2.07098 2.10539 2.11082 2.12502 Alpha virt. eigenvalues -- 2.13402 2.14337 2.14926 2.16066 2.17098 Alpha virt. eigenvalues -- 2.19012 2.20375 2.21543 2.23232 2.23967 Alpha virt. eigenvalues -- 2.25088 2.26430 2.27049 2.28606 2.29380 Alpha virt. eigenvalues -- 2.29817 2.30082 2.31065 2.32648 2.33160 Alpha virt. eigenvalues -- 2.34268 2.35369 2.36667 2.38027 2.38654 Alpha virt. eigenvalues -- 2.39806 2.40305 2.40665 2.42816 2.43275 Alpha virt. eigenvalues -- 2.44713 2.45634 2.46031 2.46680 2.47485 Alpha virt. eigenvalues -- 2.48523 2.49106 2.49251 2.50866 2.52196 Alpha virt. eigenvalues -- 2.53117 2.53205 2.54378 2.55178 2.55916 Alpha virt. eigenvalues -- 2.56672 2.57733 2.59165 2.60017 2.61838 Alpha virt. eigenvalues -- 2.63659 2.64353 2.65604 2.66590 2.66658 Alpha virt. eigenvalues -- 2.67250 2.67898 2.68448 2.69172 2.70006 Alpha virt. eigenvalues -- 2.70460 2.70761 2.72166 2.72636 2.73042 Alpha virt. eigenvalues -- 2.73522 2.74330 2.75005 2.75470 2.75921 Alpha virt. eigenvalues -- 2.76818 2.77257 2.78967 2.79570 2.80435 Alpha virt. eigenvalues -- 2.81025 2.82104 2.82381 2.83494 2.84949 Alpha virt. eigenvalues -- 2.85394 2.86518 2.87919 2.88954 2.89439 Alpha virt. eigenvalues -- 2.90282 2.90636 2.90890 2.91769 2.92288 Alpha virt. eigenvalues -- 2.92952 2.93787 2.94008 2.94436 2.96012 Alpha virt. eigenvalues -- 2.96813 2.97257 2.98546 2.99034 2.99286 Alpha virt. eigenvalues -- 3.00013 3.01147 3.01797 3.01960 3.02720 Alpha virt. eigenvalues -- 3.02805 3.02937 3.03978 3.04105 3.04950 Alpha virt. eigenvalues -- 3.05703 3.06385 3.07166 3.07524 3.07877 Alpha virt. eigenvalues -- 3.08134 3.08891 3.09867 3.09978 3.10308 Alpha virt. eigenvalues -- 3.10857 3.11752 3.12538 3.12963 3.13633 Alpha virt. eigenvalues -- 3.14028 3.14312 3.15433 3.15800 3.16479 Alpha virt. eigenvalues -- 3.16875 3.18323 3.18799 3.19322 3.20346 Alpha virt. eigenvalues -- 3.20909 3.22415 3.22829 3.24168 3.24787 Alpha virt. eigenvalues -- 3.25647 3.26000 3.26296 3.27284 3.27894 Alpha virt. eigenvalues -- 3.28826 3.30304 3.30806 3.32011 3.32527 Alpha virt. eigenvalues -- 3.32756 3.33482 3.33786 3.34428 3.35165 Alpha virt. eigenvalues -- 3.35340 3.36294 3.36564 3.36880 3.37373 Alpha virt. eigenvalues -- 3.38625 3.39198 3.39806 3.40288 3.40857 Alpha virt. eigenvalues -- 3.41668 3.43145 3.43603 3.44156 3.44956 Alpha virt. eigenvalues -- 3.46518 3.47616 3.47885 3.48520 3.49579 Alpha virt. eigenvalues -- 3.50421 3.51626 3.53174 3.53365 3.54055 Alpha virt. eigenvalues -- 3.54529 3.55891 3.58008 3.58381 3.59834 Alpha virt. eigenvalues -- 3.61135 3.61981 3.63539 3.64295 3.64781 Alpha virt. eigenvalues -- 3.64896 3.65499 3.66250 3.67165 3.68515 Alpha virt. eigenvalues -- 3.69181 3.69519 3.70870 3.72787 3.73431 Alpha virt. eigenvalues -- 3.73804 3.74385 3.74667 3.76013 3.76323 Alpha virt. eigenvalues -- 3.77297 3.78035 3.78929 3.79727 3.80192 Alpha virt. eigenvalues -- 3.80504 3.81899 3.82253 3.83229 3.84204 Alpha virt. eigenvalues -- 3.84898 3.85387 3.85646 3.87169 3.88825 Alpha virt. eigenvalues -- 3.89598 3.90620 3.90998 3.91679 3.92671 Alpha virt. eigenvalues -- 3.94047 3.94505 3.96183 3.97278 3.97532 Alpha virt. eigenvalues -- 3.98291 3.98744 3.99762 4.00280 4.01404 Alpha virt. eigenvalues -- 4.02123 4.03984 4.04697 4.05365 4.06055 Alpha virt. eigenvalues -- 4.06704 4.08173 4.09640 4.10186 4.10898 Alpha virt. eigenvalues -- 4.11554 4.13068 4.14343 4.14630 4.16116 Alpha virt. eigenvalues -- 4.16534 4.17548 4.17854 4.18271 4.19254 Alpha virt. eigenvalues -- 4.20731 4.21354 4.22117 4.22618 4.23656 Alpha virt. eigenvalues -- 4.24022 4.25044 4.25791 4.26539 4.27031 Alpha virt. eigenvalues -- 4.28328 4.28810 4.29443 4.29550 4.29983 Alpha virt. eigenvalues -- 4.31255 4.32404 4.33492 4.34102 4.36104 Alpha virt. eigenvalues -- 4.36459 4.37407 4.39068 4.39606 4.42410 Alpha virt. eigenvalues -- 4.43408 4.45185 4.48949 4.49930 4.51867 Alpha virt. eigenvalues -- 4.52094 4.54865 4.57566 4.60704 4.61552 Alpha virt. eigenvalues -- 4.62710 4.64350 4.65682 4.66694 4.67544 Alpha virt. eigenvalues -- 4.68670 4.69766 4.70325 4.72242 4.73797 Alpha virt. eigenvalues -- 4.74560 4.74782 4.75623 4.77385 4.77885 Alpha virt. eigenvalues -- 4.80874 4.83173 4.84819 4.85924 4.86904 Alpha virt. eigenvalues -- 4.88456 4.90041 4.91828 4.92909 4.94445 Alpha virt. eigenvalues -- 4.94644 4.95211 4.96278 4.97092 4.98348 Alpha virt. eigenvalues -- 4.99751 5.00118 5.02298 5.03894 5.05826 Alpha virt. eigenvalues -- 5.07736 5.09425 5.11956 5.12172 5.13594 Alpha virt. eigenvalues -- 5.14628 5.17398 5.21642 5.23424 5.25158 Alpha virt. eigenvalues -- 5.25882 5.27241 5.33820 5.35756 5.36282 Alpha virt. eigenvalues -- 5.37081 5.38995 5.42742 5.46241 5.47853 Alpha virt. eigenvalues -- 5.50065 5.55632 5.55978 5.59057 5.60706 Alpha virt. eigenvalues -- 5.64398 5.65246 5.66457 5.67549 5.70591 Alpha virt. eigenvalues -- 5.71505 5.74346 5.77620 5.78834 5.80152 Alpha virt. eigenvalues -- 5.83424 5.85389 5.86621 5.89600 5.92408 Alpha virt. eigenvalues -- 5.96780 5.99496 6.01931 6.03642 6.10457 Alpha virt. eigenvalues -- 6.11576 6.12786 6.16603 6.18086 6.22254 Alpha virt. eigenvalues -- 6.27886 6.33156 6.39684 6.41562 6.42267 Alpha virt. eigenvalues -- 6.52905 6.58140 6.68054 6.72667 6.74520 Alpha virt. eigenvalues -- 6.75047 6.80240 6.84383 6.86555 6.87966 Alpha virt. eigenvalues -- 6.97505 7.02990 7.07136 7.13330 7.16797 Alpha virt. eigenvalues -- 7.19721 7.26542 7.48235 8.51775 9.19137 Alpha virt. eigenvalues -- 10.90911 11.13943 11.62499 11.86266 12.04594 Alpha virt. eigenvalues -- 12.40979 12.47458 12.78582 12.90491 12.93765 Alpha virt. eigenvalues -- 13.23329 13.33284 13.74845 13.94592 14.73553 Alpha virt. eigenvalues -- 15.47905 15.57147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.536168 0.336385 -0.065018 -0.063962 0.005698 -0.000934 2 O 0.336385 7.801877 0.386416 -0.117459 0.009481 -0.000345 3 C -0.065018 0.386416 5.112473 0.284826 0.010496 -0.051684 4 C -0.063962 -0.117459 0.284826 5.056884 0.395769 -0.043390 5 C 0.005698 0.009481 0.010496 0.395769 5.046668 0.470413 6 C -0.000934 -0.000345 -0.051684 -0.043390 0.470413 4.986533 7 C -0.000715 0.002315 -0.065473 -0.062038 -0.047859 0.429320 8 C 0.004936 -0.038952 0.357622 0.012000 -0.041374 -0.072109 9 H -0.000436 0.001451 -0.037596 0.011381 -0.002249 0.005552 10 C 0.000031 -0.000136 0.004975 -0.001242 0.007388 -0.014067 11 O 0.000000 0.000002 0.005053 0.000089 -0.000134 0.004727 12 C -0.000001 0.000002 0.000451 -0.000160 -0.001474 -0.026340 13 C 0.000000 0.000000 -0.000127 0.000005 0.000136 -0.000498 14 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000281 15 C 0.000000 0.000000 0.000000 0.000000 -0.000003 -0.000129 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000001 0.000005 0.000065 25 H 0.000000 0.000000 -0.000016 0.000000 0.000010 -0.000305 26 H 0.000000 0.000000 -0.000081 -0.000116 0.000480 0.003155 27 H 0.000019 0.000007 -0.001521 0.009217 -0.042634 0.425488 28 H -0.000477 -0.000033 0.010535 -0.054104 0.425348 -0.046087 29 O 0.327212 -0.038308 -0.120682 0.401951 -0.045829 0.004435 30 H 0.406351 -0.032738 0.002169 0.000687 -0.001032 0.000090 31 H 0.392267 -0.054780 0.005986 0.006456 0.002736 -0.000210 7 8 9 10 11 12 1 C -0.000715 0.004936 -0.000436 0.000031 0.000000 -0.000001 2 O 0.002315 -0.038952 0.001451 -0.000136 0.000002 0.000002 3 C -0.065473 0.357622 -0.037596 0.004975 0.005053 0.000451 4 C -0.062038 0.012000 0.011381 -0.001242 0.000089 -0.000160 5 C -0.047859 -0.041374 -0.002249 0.007388 -0.000134 -0.001474 6 C 0.429320 -0.072109 0.005552 -0.014067 0.004727 -0.026340 7 C 5.400082 0.345441 -0.063040 0.354121 -0.151929 -0.109263 8 C 0.345441 5.192845 0.408942 -0.066930 0.026046 0.033804 9 H -0.063040 0.408942 0.505676 -0.007662 0.020685 0.003495 10 C 0.354121 -0.066930 -0.007662 4.537772 0.733394 0.310399 11 O -0.151929 0.026046 0.020685 0.733394 7.820957 -0.175163 12 C -0.109263 0.033804 0.003495 0.310399 -0.175163 5.643189 13 C 0.029918 -0.003651 -0.000431 -0.057700 0.025836 0.348845 14 C -0.001137 -0.000008 -0.000003 0.007916 0.003102 -0.065165 15 C 0.000385 -0.000001 0.000000 0.000190 0.000147 -0.023498 16 C 0.000007 0.000000 0.000000 0.000002 0.000000 -0.000990 17 C 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000095 18 C 0.000000 0.000000 0.000000 -0.000001 -0.000001 -0.000471 19 C -0.000075 0.000002 0.000000 -0.000588 -0.000340 0.012906 20 H -0.000009 0.000000 0.000000 -0.000064 -0.000165 0.001793 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000007 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 23 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000011 24 H 0.000009 -0.000004 0.000000 0.000431 0.000021 0.001846 25 H 0.005950 -0.000572 -0.000126 -0.007852 0.032405 -0.094710 26 H -0.006253 -0.001487 -0.000125 -0.012486 0.002117 0.362566 27 H -0.062841 0.006785 -0.000072 -0.002971 0.000062 0.006383 28 H 0.007851 -0.003011 0.000038 0.000085 0.000004 0.000010 29 O -0.001765 0.012644 0.000031 -0.000010 0.000000 0.000000 30 H -0.000021 -0.000788 -0.000005 -0.000004 0.000000 0.000000 31 H -0.000004 0.002871 0.000005 0.000007 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000127 -0.000001 0.000000 0.000000 0.000000 0.000000 4 C 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000136 0.000000 -0.000003 0.000000 0.000000 0.000000 6 C -0.000498 0.000281 -0.000129 -0.000003 0.000000 0.000000 7 C 0.029918 -0.001137 0.000385 0.000007 0.000000 0.000000 8 C -0.003651 -0.000008 -0.000001 0.000000 0.000000 0.000000 9 H -0.000431 -0.000003 0.000000 0.000000 0.000000 0.000000 10 C -0.057700 0.007916 0.000190 0.000002 -0.000001 -0.000001 11 O 0.025836 0.003102 0.000147 0.000000 0.000000 -0.000001 12 C 0.348845 -0.065165 -0.023498 -0.000990 0.000095 -0.000471 13 C 5.123623 0.344709 -0.030531 0.006756 -0.000734 0.008887 14 C 0.344709 5.035875 0.430003 -0.059670 -0.027594 -0.063195 15 C -0.030531 0.430003 4.950076 0.508642 -0.064316 -0.030162 16 C 0.006756 -0.059670 0.508642 4.907719 0.492370 -0.064930 17 C -0.000734 -0.027594 -0.064316 0.492370 4.928148 0.494353 18 C 0.008887 -0.063195 -0.030162 -0.064930 0.494353 4.912510 19 C -0.039003 0.428326 -0.063129 -0.028119 -0.063768 0.500245 20 H 0.003628 -0.069136 0.004392 -0.000878 0.006572 -0.041828 21 H -0.000397 0.008637 -0.001199 0.006549 -0.052341 0.437007 22 H 0.000066 -0.001087 0.007221 -0.051665 0.438076 -0.051704 23 H -0.000112 0.008141 -0.053801 0.438071 -0.050402 0.006144 24 H -0.004666 -0.051831 0.427654 -0.041212 0.005984 -0.000604 25 H 0.427113 -0.040684 0.007308 -0.000025 -0.000111 0.000349 26 H -0.019685 -0.009447 0.001340 -0.000064 -0.000035 0.000019 27 H -0.000798 0.000123 0.000052 0.000001 0.000001 0.000000 28 H -0.000003 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 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000005 6 C 0.000009 0.000001 0.000000 0.000000 0.000000 0.000065 7 C -0.000075 -0.000009 0.000000 0.000000 0.000000 0.000009 8 C 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000004 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.000588 -0.000064 0.000000 0.000000 -0.000001 0.000431 11 O -0.000340 -0.000165 0.000000 0.000000 0.000000 0.000021 12 C 0.012906 0.001793 0.000007 -0.000001 -0.000011 0.001846 13 C -0.039003 0.003628 -0.000397 0.000066 -0.000112 -0.004666 14 C 0.428326 -0.069136 0.008637 -0.001087 0.008141 -0.051831 15 C -0.063129 0.004392 -0.001199 0.007221 -0.053801 0.427654 16 C -0.028119 -0.000878 0.006549 -0.051665 0.438071 -0.041212 17 C -0.063768 0.006572 -0.052341 0.438076 -0.050402 0.005984 18 C 0.500245 -0.041828 0.437007 -0.051704 0.006144 -0.000604 19 C 4.970531 0.437653 -0.051627 0.007218 -0.000977 0.003694 20 H 0.437653 0.560027 -0.008530 -0.000262 0.000065 -0.000304 21 H -0.051627 -0.008530 0.565682 -0.007929 -0.000274 0.000069 22 H 0.007218 -0.000262 -0.007929 0.562254 -0.007842 -0.000282 23 H -0.000977 0.000065 -0.000274 -0.007842 0.567445 -0.008194 24 H 0.003694 -0.000304 0.000069 -0.000282 -0.008194 0.566474 25 H -0.007430 0.001559 -0.000001 -0.000001 0.000013 0.000162 26 H 0.000713 0.000027 0.000000 0.000000 0.000022 0.002465 27 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000355 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 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 0.000000 0.000000 0.000019 -0.000477 0.327212 0.406351 2 O 0.000000 0.000000 0.000007 -0.000033 -0.038308 -0.032738 3 C -0.000016 -0.000081 -0.001521 0.010535 -0.120682 0.002169 4 C 0.000000 -0.000116 0.009217 -0.054104 0.401951 0.000687 5 C 0.000010 0.000480 -0.042634 0.425348 -0.045829 -0.001032 6 C -0.000305 0.003155 0.425488 -0.046087 0.004435 0.000090 7 C 0.005950 -0.006253 -0.062841 0.007851 -0.001765 -0.000021 8 C -0.000572 -0.001487 0.006785 -0.003011 0.012644 -0.000788 9 H -0.000126 -0.000125 -0.000072 0.000038 0.000031 -0.000005 10 C -0.007852 -0.012486 -0.002971 0.000085 -0.000010 -0.000004 11 O 0.032405 0.002117 0.000062 0.000004 0.000000 0.000000 12 C -0.094710 0.362566 0.006383 0.000010 0.000000 0.000000 13 C 0.427113 -0.019685 -0.000798 -0.000003 0.000000 0.000000 14 C -0.040684 -0.009447 0.000123 0.000000 0.000000 0.000000 15 C 0.007308 0.001340 0.000052 0.000000 0.000000 0.000000 16 C -0.000025 -0.000064 0.000001 0.000000 0.000000 0.000000 17 C -0.000111 -0.000035 0.000001 0.000000 0.000000 0.000000 18 C 0.000349 0.000019 0.000000 0.000000 0.000000 0.000000 19 C -0.007430 0.000713 -0.000001 0.000000 0.000000 0.000000 20 H 0.001559 0.000027 0.000000 0.000000 0.000000 0.000000 21 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000013 0.000022 0.000000 0.000000 0.000000 0.000000 24 H 0.000162 0.002465 0.000355 -0.000001 0.000000 0.000000 25 H 0.525839 0.004449 -0.000092 0.000000 0.000000 0.000000 26 H 0.004449 0.526554 -0.005443 0.000023 0.000001 0.000000 27 H -0.000092 -0.005443 0.560572 -0.008179 -0.000102 0.000002 28 H 0.000000 0.000023 -0.008179 0.545497 0.001343 -0.000037 29 O 0.000000 0.000001 -0.000102 0.001343 7.798485 -0.031268 30 H 0.000000 0.000000 0.000002 -0.000037 -0.031268 0.626153 31 H 0.000000 0.000000 -0.000009 0.000072 -0.054221 -0.080808 31 1 C 0.392267 2 O -0.054780 3 C 0.005986 4 C 0.006456 5 C 0.002736 6 C -0.000210 7 C -0.000004 8 C 0.002871 9 H 0.000005 10 C 0.000007 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H -0.000009 28 H 0.000072 29 O -0.054221 30 H -0.080808 31 H 0.687050 Mulliken charges: 1 1 C 0.122473 2 O -0.255186 3 C 0.161197 4 C 0.163202 5 C -0.192041 6 C -0.073968 7 C -0.002977 8 C -0.175051 9 H 0.154487 10 C 0.215004 11 O -0.346914 12 C -0.228547 13 C -0.161185 14 C 0.121847 15 C -0.070642 16 C -0.112561 17 C -0.106295 18 C -0.106616 19 C -0.106241 20 H 0.105458 21 H 0.104349 22 H 0.105938 23 H 0.101714 24 H 0.097863 25 H 0.146767 26 H 0.151291 27 H 0.115597 28 H 0.121127 29 O -0.253916 30 H 0.111249 31 H 0.092578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.326300 2 O -0.255186 3 C 0.161197 4 C 0.163202 5 C -0.070914 6 C 0.041629 7 C -0.002977 8 C -0.020564 10 C 0.215004 11 O -0.346914 12 C -0.077256 13 C -0.014418 14 C 0.121847 15 C 0.027220 16 C -0.010847 17 C -0.000357 18 C -0.002268 19 C -0.000783 29 O -0.253916 Electronic spatial extent (au): = 8524.7904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0202 Y= 2.8917 Z= 0.2656 Tot= 2.9040 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.1993 YY= -109.6753 ZZ= -113.6408 XY= 0.1407 XZ= -0.7144 YZ= -1.1873 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.3059 YY= -9.1702 ZZ= -13.1357 XY= 0.1407 XZ= -0.7144 YZ= -1.1873 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -67.8281 YYY= 19.4227 ZZZ= -1.4680 XYY= 17.3977 XXY= -6.7997 XXZ= 8.7048 XZZ= -32.8361 YZZ= -4.0281 YYZ= 0.1360 XYZ= -8.4844 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8512.4101 YYYY= -944.9271 ZZZZ= -162.5719 XXXY= 47.3970 XXXZ= 24.9070 YYYX= 2.7515 YYYZ= 0.8916 ZZZX= 10.1310 ZZZY= 0.4365 XXYY= -1856.3660 XXZZ= -1844.6142 YYZZ= -191.7759 XXYZ= -65.5730 YYXZ= -7.8616 ZZXY= -6.8838 N-N= 1.232883200251D+03 E-N=-4.428066758416D+03 KE= 8.378299859461D+02 1\1\GINC-COMPUTE-0-11\SP\RM062X\CC-pVTZ\C16H12O3\BESSELMAN\26-May-2016 \0\\#N M062X/cc-pVTZ NMR Geom=Connectivity\\C16H12O3 trans-3,4-methyle nedioxychalcone\\0,1\C\O,1,1.4197525\C,2,1.3667822,1,105.82259\C,3,1.3 907494,2,109.11127,1,-9.7209113,0\C,4,1.3710295,3,121.96828,2,-178.538 23,0\C,5,1.3981226,4,116.65889,3,0.305924,0\C,6,1.3896493,5,121.70127, 4,-0.3312559,0\C,3,1.3647337,4,122.00314,5,0.1144731,0\H,8,1.0798084,3 ,122.9074,4,179.42614,0\C,7,1.4939696,8,116.6404,3,178.78728,0\O,10,1. 2139151,7,120.03138,8,-13.023008,0\C,10,1.485762,7,118.82955,8,166.193 85,0\C,12,1.3341879,10,119.65601,7,172.81646,0\C,13,1.4632215,12,127.2 5592,10,179.07781,0\C,14,1.3977676,13,122.91183,12,-3.7754326,0\C,15,1 .3824895,14,120.66004,13,179.87568,0\C,16,1.3906103,15,120.26151,14,0. 0310953,0\C,17,1.3862775,16,119.74322,15,0.1019287,0\C,14,1.3952623,13 ,118.65317,12,176.32538,0\H,19,1.0827688,14,118.94191,13,0.1416893,0\H ,18,1.0814215,19,119.89143,14,179.85146,0\H,17,1.0814566,18,120.18913, 19,-179.87455,0\H,16,1.0815212,17,119.92134,18,-179.76147,0\H,15,1.081 483,14,120.00182,13,-0.5546338,0\H,13,1.0858182,12,116.5285,10,-1.1172 176,0\H,12,1.079592,10,118.89229,7,-8.4836211,0\H,6,1.0795708,7,120.12 558,8,178.00527,0\H,5,1.0796117,6,122.00286,7,179.55785,0\O,1,1.425685 3,2,107.36243,3,15.271219,0\H,1,1.0871029,2,109.6687,3,133.98022,0\H,1 ,1.0935221,2,109.6544,3,-103.18599,0\\Version=EM64L-G09RevD.01\State=1 -A\HF=-842.532346\RMSD=9.408e-09\Dipole=0.7040783,-0.2947881,-0.850112 1\Quadrupole=6.526887,-8.7940575,2.2671705,-1.9859837,11.9505801,0.464 4027\PG=C01 [X(C16H12O3)]\\@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 4 hours 11 minutes 47.8 seconds. File lengths (MBytes): RWF= 319 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 21:04:32 2016.