Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485055/Gau-1737.inp" -scrdir="/scratch/webmo-13362/485055/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1738. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-May-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,74=-5/1,2,3,8; 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; -------------------------- C15H10O 9-anthraldehyde C1 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 C 9 B11 10 A10 1 D9 0 C 12 B12 9 A11 10 D10 0 C 13 B13 12 A12 9 D11 0 C 8 B14 9 A13 10 D12 0 H 15 B15 8 A14 9 D13 0 H 14 B16 15 A15 8 D14 0 H 13 B17 14 A16 15 D15 0 H 12 B18 9 A17 10 D16 0 C 7 B19 6 A18 1 D17 0 O 20 B20 7 A19 6 D18 0 H 20 B21 7 A20 6 D19 0 H 5 B22 6 A21 1 D20 0 H 4 B23 5 A22 6 D21 0 H 3 B24 4 A23 5 D22 0 H 2 B25 1 A24 6 D23 0 Variables: B1 1.42885 B2 1.3683 B3 1.42093 B4 1.3737 B5 1.44492 B6 1.42866 B7 1.42961 B8 1.44548 B9 1.39696 B10 1.08845 B11 1.42938 B12 1.36755 B13 1.42107 B14 1.43401 B15 1.08226 B16 1.08667 B17 1.08612 B18 1.0873 B19 1.48 B20 1.22271 B21 1.10493 B22 1.07993 B23 1.08687 B24 1.08642 B25 1.08735 A1 120.84957 A2 119.45749 A3 121.50146 A4 120.05725 A5 119.14055 A6 120.27433 A7 119.29108 A8 120.38179 A9 118.86652 A10 120.38253 A11 121.06218 A12 119.29036 A13 116.36841 A14 120.38071 A15 119.30309 A16 119.97055 A17 118.10944 A18 121.42749 A19 127.40836 A20 114.70959 A21 118.49331 A22 119.22185 A23 119.97087 A24 118.23577 D1 0.07965 D2 -0.04176 D3 -0.0493 D4 -179.30373 D5 -2.13281 D6 2.38759 D7 -179.83647 D8 0.24855 D9 178.89234 D10 -178.79602 D11 0.55102 D12 177.73208 D13 -176.96408 D14 -179.87801 D15 179.9516 D16 0.77416 D17 175.22675 D18 12.54773 D19 -165.83326 D20 179.48987 D21 179.8456 D22 179.95449 D23 179.96814 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.428845 3 6 0 1.174708 0.000000 2.130490 4 6 0 2.409061 0.001720 1.426629 5 6 0 2.452414 0.002536 0.053616 6 6 0 1.250614 0.001076 -0.723709 7 6 0 1.227790 0.016220 -2.152110 8 6 0 -0.017576 -0.015846 -2.853408 9 6 0 -1.252529 -0.011172 -2.102222 10 6 0 -1.205119 0.003440 -0.706527 11 1 0 -2.140502 0.010244 -0.149991 12 6 0 -2.509374 -0.030817 -2.782717 13 6 0 -2.571880 -0.069893 -4.148275 14 6 0 -1.365623 -0.103121 -4.898787 15 6 0 -0.140477 -0.081822 -4.280618 16 1 0 0.742410 -0.138491 -4.903978 17 1 0 -1.413368 -0.155550 -5.983138 18 1 0 -3.529831 -0.086876 -4.659838 19 1 0 -3.416589 -0.020997 -2.183476 20 6 0 2.474337 0.123116 -2.942736 21 8 0 3.622087 -0.003514 -2.540687 22 1 0 2.325083 0.370512 -4.009222 23 1 0 3.400458 -0.005090 -0.463501 24 1 0 3.340397 0.000318 1.986904 25 1 0 1.169439 -0.001362 3.216901 26 1 0 -0.957961 -0.000292 1.943270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428845 0.000000 3 C 2.432884 1.368300 0.000000 4 C 2.799795 2.409063 1.420933 0.000000 5 C 2.453002 2.811689 2.438430 1.373698 0.000000 6 C 1.444919 2.489483 2.855209 2.442531 1.431280 7 C 2.477763 3.785627 4.282959 3.768685 2.522919 8 C 2.853506 4.282318 5.124551 4.920121 3.814706 9 C 2.447099 3.746651 4.879289 5.085293 4.286541 10 C 1.396962 2.451966 3.703006 4.196744 3.735689 11 H 2.145775 2.659808 4.023843 4.815011 4.597434 12 C 3.747189 4.902567 6.141092 6.473845 5.715352 13 C 4.881356 6.141964 7.311956 7.476260 6.550166 14 C 5.086618 6.474140 7.474935 7.366826 6.254189 15 C 4.283704 5.711777 6.545128 6.251383 5.051315 16 H 4.961789 6.377695 7.049099 6.547822 5.246117 17 H 6.149776 7.547138 8.517822 8.339086 7.170193 18 H 5.846481 7.038417 8.261282 8.504315 7.616555 19 H 4.054761 4.972161 6.300060 6.853582 6.280950 20 C 3.846712 5.024761 5.238493 4.371539 2.998858 21 O 4.424321 5.373706 5.273478 4.148622 2.845801 22 H 4.649425 5.925864 6.257532 5.448994 4.081455 23 H 3.431905 3.891544 3.418008 2.134363 1.079933 24 H 3.886649 3.386691 2.170443 1.086874 2.127467 25 H 3.422870 2.136523 1.086424 2.177555 3.413562 26 H 2.166561 1.087346 2.140871 3.406429 3.898904 6 7 8 9 10 6 C 0.000000 7 C 1.428663 0.000000 8 C 2.478751 1.429609 0.000000 9 C 2.857651 2.480972 1.445480 0.000000 10 C 2.455794 2.830003 2.453513 1.396577 0.000000 11 H 3.439317 3.918406 3.437435 2.144799 1.088448 12 C 4.286961 3.790287 2.492846 1.429377 2.452105 13 C 5.132655 4.292969 2.864276 2.435255 3.703923 14 C 4.928167 3.779454 2.451209 2.800361 4.196685 15 C 3.820157 2.532254 1.434010 2.446847 3.730262 16 H 4.213359 2.798626 2.190310 3.441777 4.629428 17 H 5.897704 4.656393 3.429718 3.886929 5.283111 18 H 6.193020 5.379060 3.950212 3.425381 4.587059 19 H 4.890213 4.644634 3.464409 2.165607 2.659431 20 C 2.537020 1.479998 2.497382 3.822829 4.307360 21 O 2.987527 2.425704 3.653093 4.894302 5.163924 22 H 3.476429 2.185964 2.640687 4.072056 4.848181 23 H 2.165543 2.751788 4.170698 4.933126 4.611992 24 H 3.422662 4.647020 5.891083 6.149476 5.283587 25 H 3.941447 5.369356 6.185293 5.844578 4.586047 26 H 3.462741 4.642188 4.888014 4.056217 2.661301 11 12 13 14 15 11 H 0.000000 12 C 2.658759 0.000000 13 C 4.022286 1.367546 0.000000 14 C 4.812936 2.406481 1.421067 0.000000 15 C 4.590278 2.803210 2.435032 1.372432 0.000000 16 H 5.561807 3.883998 3.400046 2.108336 1.082256 17 H 5.880630 3.385186 2.171684 1.086666 2.127031 18 H 4.719998 2.137301 1.086119 2.177420 3.410507 19 H 2.400924 1.087302 2.139242 3.403839 3.890323 20 C 5.395266 4.988655 5.191810 4.315392 2.944347 21 O 6.238834 6.136297 6.399530 5.517953 4.146128 22 H 5.913113 5.003735 4.918694 3.825829 2.521358 23 H 5.549843 6.348664 7.017876 6.511290 5.207157 24 H 5.882743 7.547852 8.520585 8.340867 7.169732 25 H 4.721419 7.037751 8.261233 8.503016 7.611513 26 H 2.404216 4.974210 6.302103 6.854962 6.277874 16 17 18 19 20 16 H 0.000000 17 H 2.410862 0.000000 18 H 4.279522 2.497049 0.000000 19 H 4.971138 4.297491 2.479825 0.000000 20 C 2.629540 4.943273 6.248405 5.941402 0.000000 21 O 3.727720 6.101589 7.459737 7.047756 1.222706 22 H 1.887995 4.260176 5.908682 6.037667 1.104932 23 H 5.176953 7.325431 8.102150 7.030696 2.649668 24 H 7.365667 9.281386 9.559645 7.940364 5.006644 25 H 8.133254 9.556954 9.172429 7.084921 6.297569 26 H 7.056568 7.940997 7.086822 4.803677 5.972348 21 22 23 24 25 21 O 0.000000 22 H 1.994670 0.000000 23 H 2.088977 3.724197 0.000000 24 H 4.536347 6.092736 2.451147 0.000000 25 H 6.258219 7.327390 4.303814 2.495186 0.000000 26 H 6.409580 6.807939 4.978793 4.298579 2.479509 26 26 H 0.000000 Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 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 1.099763 -1.195982 0.008117 2 6 0 2.281364 -1.999338 0.002065 3 6 0 3.521952 -1.422439 -0.017251 4 6 0 3.633789 -0.005969 -0.029724 5 6 0 2.522739 0.801853 -0.023696 6 6 0 1.204319 0.245088 -0.005142 7 6 0 0.010427 1.029459 0.016368 8 6 0 -1.269957 0.393644 0.004603 9 6 0 -1.342923 -1.049872 0.023277 10 6 0 -0.161919 -1.795252 0.031316 11 1 0 -0.227427 -2.881587 0.048777 12 6 0 -2.612416 -1.706763 0.024004 13 6 0 -3.777261 -0.991034 -0.008415 14 6 0 -3.720193 0.428114 -0.055243 15 6 0 -2.520041 1.093849 -0.053611 16 1 0 -2.539869 2.173890 -0.119918 17 1 0 -4.644343 0.997821 -0.102410 18 1 0 -4.739002 -1.495718 -0.009901 19 1 0 -2.626740 -2.793788 0.043907 20 6 0 0.058558 2.505755 0.109258 21 8 0 1.034803 3.227652 -0.035031 22 1 0 -0.904486 2.984214 0.363222 23 1 0 2.627952 1.876487 -0.042321 24 1 0 4.620643 0.449151 -0.046457 25 1 0 4.417395 -2.037634 -0.023141 26 1 0 2.168259 -3.080731 0.012923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9706570 0.4417618 0.3037572 Standard basis: 6-31G(d) (6D, 7F) There are 260 symmetry adapted cartesian basis functions of A symmetry. There are 260 symmetry adapted basis functions of A symmetry. 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3350143398 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845693159 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 260 NBasis= 260 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 260 NOA= 54 NOB= 54 NVA= 206 NVB= 206 **** Warning!!: The largest alpha MO coefficient is 0.10477770D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 26 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 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.71D-13 3.33D-08 XBig12= 5.04D+01 2.17D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.71D-13 3.33D-08 XBig12= 1.57D-01 1.68D-01. 3 vectors produced by pass 2 Test12= 3.71D-13 3.33D-08 XBig12= 5.06D-04 8.19D-03. 3 vectors produced by pass 3 Test12= 3.71D-13 3.33D-08 XBig12= 1.76D-06 8.00D-04. 3 vectors produced by pass 4 Test12= 3.71D-13 3.33D-08 XBig12= 1.14D-08 6.19D-05. 3 vectors produced by pass 5 Test12= 3.71D-13 3.33D-08 XBig12= 5.40D-11 2.90D-06. 1 vectors produced by pass 6 Test12= 3.71D-13 3.33D-08 XBig12= 1.48D-13 8.20D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 65.5465 Anisotropy = 197.2663 XX= 5.3597 YX= 4.8026 ZX= 2.0002 XY= 6.2531 YY= -5.7182 ZY= 2.1387 XZ= 2.8950 YZ= 2.5040 ZZ= 196.9979 Eigenvalues: -8.0118 7.5939 197.0574 2 C Isotropic = 66.8143 Anisotropy = 141.4845 XX= 62.0852 YX= 15.7304 ZX= 1.0046 XY= 9.7140 YY= -22.7688 ZY= 1.4655 XZ= -0.2727 YZ= 1.0649 ZZ= 161.1265 Eigenvalues: -24.6430 63.9485 161.1373 3 C Isotropic = 69.9826 Anisotropy = 163.2128 XX= 15.6944 YX= 40.0651 ZX= 1.5379 XY= 43.7538 YY= 15.4678 ZY= 0.6985 XZ= -0.9757 YZ= 0.9227 ZZ= 178.7855 Eigenvalues: -26.3292 57.4858 178.7911 4 C Isotropic = 64.8493 Anisotropy = 169.0400 XX= -7.5816 YX= -41.7520 ZX= 2.8140 XY= -39.7306 YY= 24.5991 ZY= 1.6503 XZ= -0.9241 YZ= -3.3019 ZZ= 177.5304 Eigenvalues: -35.2953 52.3005 177.5426 5 C Isotropic = 67.2701 Anisotropy = 175.6563 XX= 33.7117 YX= -20.4045 ZX= 1.9483 XY= -21.5726 YY= -15.8418 ZY= 3.7089 XZ= 14.1025 YZ= 0.7759 ZZ= 183.9404 Eigenvalues: -23.6512 41.0873 184.3743 6 C Isotropic = 63.5387 Anisotropy = 191.0734 XX= 7.4726 YX= 9.3416 ZX= 1.6543 XY= 4.7910 YY= -7.7078 ZY= 0.9846 XZ= 3.6857 YZ= 3.7537 ZZ= 190.8513 Eigenvalues: -10.4954 10.1906 190.9210 7 C Isotropic = 73.0456 Anisotropy = 155.2202 XX= 30.6538 YX= -3.5931 ZX= 0.2029 XY= -7.2622 YY= 12.0931 ZY= -4.2827 XZ= -6.0229 YZ= -3.0835 ZZ= 176.3898 Eigenvalues: 10.5101 32.1010 176.5257 8 C Isotropic = 59.6948 Anisotropy = 198.4208 XX= 4.8839 YX= -7.9994 ZX= -5.4289 XY= 7.5306 YY= -17.6710 ZY= 3.1351 XZ= 1.0966 YZ= 4.9852 ZZ= 191.8715 Eigenvalues: -17.7513 4.8604 191.9753 9 C Isotropic = 65.5890 Anisotropy = 195.1317 XX= 4.8469 YX= -7.1871 ZX= 0.0272 XY= -7.8577 YY= -3.7262 ZY= 2.5084 XZ= -3.1193 YZ= 1.1646 ZZ= 195.6462 Eigenvalues: -8.1009 9.1910 195.6768 10 C Isotropic = 57.7063 Anisotropy = 134.8227 XX= 47.3057 YX= -4.1472 ZX= 1.0040 XY= -4.0901 YY= -21.7146 ZY= 2.7678 XZ= 0.3803 YZ= 3.4160 ZZ= 147.5278 Eigenvalues: -22.0172 47.5480 147.5881 11 H Isotropic = 23.8323 Anisotropy = 9.6157 XX= 30.2137 YX= -0.4512 ZX= -0.0545 XY= -0.4007 YY= 23.8830 ZY= -0.0972 XZ= -0.1157 YZ= -0.0399 ZZ= 17.4001 Eigenvalues: 17.3987 23.8553 30.2427 12 C Isotropic = 64.8738 Anisotropy = 144.1913 XX= 55.6971 YX= -25.7968 ZX= -1.1255 XY= -18.0289 YY= -21.9871 ZY= 3.4308 XZ= -1.5874 YZ= 3.1957 ZZ= 160.9114 Eigenvalues: -27.7853 61.4053 161.0013 13 C Isotropic = 71.1181 Anisotropy = 161.0011 XX= 8.2344 YX= -39.0560 ZX= -1.5808 XY= -42.4357 YY= 26.7917 ZY= 3.5644 XZ= -2.4036 YZ= 3.0435 ZZ= 178.3281 Eigenvalues: -24.2772 59.1793 178.4521 14 C Isotropic = 67.3845 Anisotropy = 164.8241 XX= 3.6260 YX= 44.0011 ZX= -6.2161 XY= 38.1651 YY= 21.3907 ZY= 6.7232 XZ= -1.2625 YZ= 0.4386 ZZ= 177.1370 Eigenvalues: -29.6527 54.5391 177.2672 15 C Isotropic = 74.0449 Anisotropy = 161.4271 XX= 56.7860 YX= 13.7046 ZX= -3.4735 XY= 18.7879 YY= -15.3142 ZY= 10.4071 XZ= -11.7504 YZ= 12.0135 ZZ= 180.6630 Eigenvalues: -19.5948 60.0666 181.6630 16 H Isotropic = 23.4051 Anisotropy = 8.3738 XX= 28.7328 YX= 1.1432 ZX= 0.1385 XY= 0.7211 YY= 24.6799 ZY= 0.0680 XZ= 1.5634 YZ= -0.4966 ZZ= 16.8027 Eigenvalues: 16.7323 24.4953 28.9877 17 H Isotropic = 24.5506 Anisotropy = 5.4849 XX= 26.6586 YX= 1.3832 ZX= -0.0471 XY= 1.4342 YY= 26.9258 ZY= -0.1023 XZ= 0.5521 YZ= -0.3881 ZZ= 20.0674 Eigenvalues: 20.0442 25.4004 28.2072 18 H Isotropic = 24.7203 Anisotropy = 5.2557 XX= 26.8252 YX= -1.1301 ZX= 0.0501 XY= -1.5199 YY= 26.9626 ZY= -0.1658 XZ= 0.0977 YZ= -0.1519 ZZ= 20.3733 Eigenvalues: 20.3692 25.5677 28.2242 19 H Isotropic = 24.2699 Anisotropy = 7.6292 XX= 29.3000 YX= -0.7304 ZX= 0.0420 XY= -0.3046 YY= 24.5723 ZY= -0.1153 XZ= -0.0104 YZ= -0.0137 ZZ= 18.9374 Eigenvalues: 18.9366 24.5170 29.3560 20 C Isotropic = 9.1849 Anisotropy = 136.0586 XX= -30.1741 YX= 30.7830 ZX= 32.6659 XY= 26.5250 YY= -33.4261 ZY= -17.0260 XZ= 32.4656 YZ= -14.5170 ZZ= 91.1549 Eigenvalues: -67.8164 -4.5196 99.8906 21 O Isotropic = -281.7799 Anisotropy = 998.1986 XX= -609.7857 YX= -269.8236 ZX= 185.7102 XY= -307.8651 YY= -570.0294 ZY= -20.9207 XZ= 232.7345 YZ= 8.7430 ZZ= 334.4754 Eigenvalues: -897.9413 -331.0843 383.6858 22 H Isotropic = 20.5873 Anisotropy = 6.5561 XX= 23.9102 YX= -0.5025 ZX= 0.2653 XY= 2.6270 YY= 23.5971 ZY= 0.0207 XZ= 0.4258 YZ= 2.7489 ZZ= 14.2548 Eigenvalues: 14.0501 22.7538 24.9581 23 H Isotropic = 21.9738 Anisotropy = 10.5757 XX= 28.1456 YX= -1.3557 ZX= -0.6754 XY= -2.3440 YY= 25.0801 ZY= -0.1639 XZ= -0.6884 YZ= -0.9328 ZZ= 12.6957 Eigenvalues: 12.6333 24.2638 29.0243 24 H Isotropic = 24.4134 Anisotropy = 5.8319 XX= 26.1010 YX= -1.1425 ZX= -0.0821 XY= -1.6613 YY= 27.4070 ZY= -0.0577 XZ= -0.1369 YZ= -0.2751 ZZ= 19.7321 Eigenvalues: 19.7253 25.2135 28.3013 25 H Isotropic = 24.6807 Anisotropy = 5.5214 XX= 27.1551 YX= 1.2310 ZX= -0.0870 XY= 1.6113 YY= 26.6771 ZY= -0.0905 XZ= -0.2730 YZ= -0.0685 ZZ= 20.2098 Eigenvalues: 20.2048 25.4756 28.3616 26 H Isotropic = 24.3733 Anisotropy = 7.6229 XX= 29.4524 YX= 0.0856 ZX= -0.1040 XY= -0.1948 YY= 24.7459 ZY= -0.0683 XZ= -0.2021 YZ= -0.1089 ZZ= 18.9215 Eigenvalues: 18.9179 24.7466 29.4552 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13705 -10.26795 -10.21971 -10.21329 -10.21105 Alpha occ. eigenvalues -- -10.21009 -10.20854 -10.20734 -10.20399 -10.20331 Alpha occ. eigenvalues -- -10.20112 -10.20105 -10.19886 -10.19708 -10.19597 Alpha occ. eigenvalues -- -10.18515 -1.03143 -0.89007 -0.85686 -0.80978 Alpha occ. eigenvalues -- -0.79825 -0.75797 -0.74737 -0.71830 -0.66209 Alpha occ. eigenvalues -- -0.63901 -0.62411 -0.59803 -0.56925 -0.54553 Alpha occ. eigenvalues -- -0.53082 -0.50503 -0.47514 -0.47144 -0.46776 Alpha occ. eigenvalues -- -0.45459 -0.44300 -0.42323 -0.41898 -0.41439 Alpha occ. eigenvalues -- -0.40801 -0.39916 -0.38585 -0.37808 -0.36800 Alpha occ. eigenvalues -- -0.35361 -0.34669 -0.34250 -0.31028 -0.30105 Alpha occ. eigenvalues -- -0.26262 -0.24936 -0.24181 -0.20642 Alpha virt. eigenvalues -- -0.08760 -0.02227 -0.02031 0.00020 0.05217 Alpha virt. eigenvalues -- 0.07366 0.08803 0.09689 0.10943 0.12901 Alpha virt. eigenvalues -- 0.14691 0.15196 0.15890 0.16833 0.18052 Alpha virt. eigenvalues -- 0.19741 0.21495 0.22419 0.22896 0.24206 Alpha virt. eigenvalues -- 0.26183 0.27328 0.29246 0.30391 0.31232 Alpha virt. eigenvalues -- 0.31772 0.33442 0.35957 0.38686 0.41161 Alpha virt. eigenvalues -- 0.45136 0.47018 0.48501 0.49269 0.49529 Alpha virt. eigenvalues -- 0.51968 0.52236 0.53192 0.54083 0.54189 Alpha virt. eigenvalues -- 0.55164 0.55525 0.56342 0.57096 0.57615 Alpha virt. eigenvalues -- 0.58334 0.59084 0.59336 0.59605 0.60484 Alpha virt. eigenvalues -- 0.60906 0.61754 0.62080 0.62219 0.62671 Alpha virt. eigenvalues -- 0.63202 0.64488 0.67108 0.67576 0.68843 Alpha virt. eigenvalues -- 0.72571 0.72600 0.74314 0.79714 0.80955 Alpha virt. eigenvalues -- 0.82036 0.82238 0.82973 0.83190 0.83354 Alpha virt. eigenvalues -- 0.84956 0.86558 0.88278 0.88420 0.88907 Alpha virt. eigenvalues -- 0.91316 0.91887 0.92451 0.93584 0.95252 Alpha virt. eigenvalues -- 0.96423 0.97695 0.99177 1.01892 1.02188 Alpha virt. eigenvalues -- 1.03326 1.05527 1.05761 1.09079 1.10855 Alpha virt. eigenvalues -- 1.13323 1.15261 1.16925 1.18397 1.19945 Alpha virt. eigenvalues -- 1.22096 1.23297 1.24473 1.25827 1.30676 Alpha virt. eigenvalues -- 1.31723 1.33221 1.35721 1.38373 1.39670 Alpha virt. eigenvalues -- 1.43104 1.43220 1.45340 1.45627 1.46643 Alpha virt. eigenvalues -- 1.47945 1.48140 1.48440 1.49378 1.49834 Alpha virt. eigenvalues -- 1.51617 1.53231 1.57058 1.60405 1.66773 Alpha virt. eigenvalues -- 1.71223 1.71975 1.73593 1.73928 1.77724 Alpha virt. eigenvalues -- 1.80094 1.81759 1.82355 1.84836 1.87182 Alpha virt. eigenvalues -- 1.89793 1.90052 1.90667 1.91282 1.92364 Alpha virt. eigenvalues -- 1.92606 1.94257 1.95851 1.96499 1.99594 Alpha virt. eigenvalues -- 2.00978 2.05021 2.05813 2.08068 2.09986 Alpha virt. eigenvalues -- 2.12050 2.13409 2.14743 2.17387 2.20782 Alpha virt. eigenvalues -- 2.21187 2.23398 2.23474 2.26114 2.26472 Alpha virt. eigenvalues -- 2.30192 2.31210 2.32221 2.35517 2.35826 Alpha virt. eigenvalues -- 2.38035 2.40420 2.42974 2.46509 2.50098 Alpha virt. eigenvalues -- 2.55665 2.59308 2.60223 2.64615 2.65250 Alpha virt. eigenvalues -- 2.65772 2.65890 2.66935 2.67881 2.72772 Alpha virt. eigenvalues -- 2.73298 2.75259 2.81006 2.82377 2.83939 Alpha virt. eigenvalues -- 2.87897 2.92649 2.93686 2.98074 3.01136 Alpha virt. eigenvalues -- 3.11081 3.19209 3.29199 3.44786 3.47856 Alpha virt. eigenvalues -- 3.97699 4.05521 4.07649 4.09335 4.10075 Alpha virt. eigenvalues -- 4.11484 4.12597 4.16583 4.23669 4.29448 Alpha virt. eigenvalues -- 4.32718 4.34386 4.43689 4.48954 4.64911 Alpha virt. eigenvalues -- 4.86503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.794017 0.437074 -0.003572 -0.038837 -0.049582 0.426507 2 C 0.437074 5.073021 0.529523 -0.020867 -0.065567 -0.025183 3 C -0.003572 0.529523 4.908435 0.473655 -0.017013 -0.037814 4 C -0.038837 -0.020867 0.473655 4.937609 0.496185 -0.007274 5 C -0.049582 -0.065567 -0.017013 0.496185 5.154077 0.461283 6 C 0.426507 -0.025183 -0.037814 -0.007274 0.461283 4.894277 7 C -0.000805 0.014077 -0.000941 0.008542 -0.087116 0.355658 8 C -0.050038 0.000232 0.000011 -0.000198 0.011123 -0.006224 9 C 0.023679 0.007288 -0.000338 0.000049 -0.001109 -0.046342 10 C 0.370386 -0.080956 0.008389 -0.000808 0.016669 -0.013665 11 H -0.040687 -0.007253 0.000210 0.000023 -0.000232 0.003783 12 C 0.007501 -0.000275 0.000002 0.000000 -0.000008 -0.000031 13 C -0.000338 0.000002 -0.000000 -0.000000 0.000000 0.000022 14 C 0.000039 0.000000 -0.000000 -0.000000 0.000001 -0.000162 15 C -0.001136 -0.000006 0.000000 0.000000 -0.000045 0.010157 16 H 0.000019 0.000000 -0.000000 0.000000 0.000000 -0.000226 17 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000003 18 H 0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000001 19 H 0.000349 -0.000004 -0.000000 -0.000000 -0.000000 0.000005 20 C 0.006875 -0.000098 -0.000015 0.000492 -0.014691 -0.060625 21 O -0.000010 0.000000 -0.000007 0.001220 -0.012241 -0.016184 22 H -0.000103 0.000001 -0.000000 0.000017 0.000229 0.003710 23 H 0.005232 0.000324 0.004022 -0.041002 0.336547 -0.021986 24 H 0.000952 0.004330 -0.042893 0.359868 -0.036159 0.002705 25 H 0.002720 -0.036141 0.357643 -0.039985 0.003777 0.000900 26 H -0.044146 0.356528 -0.044472 0.004661 0.000276 0.004329 7 8 9 10 11 12 1 C -0.000805 -0.050038 0.023679 0.370386 -0.040687 0.007501 2 C 0.014077 0.000232 0.007288 -0.080956 -0.007253 -0.000275 3 C -0.000941 0.000011 -0.000338 0.008389 0.000210 0.000002 4 C 0.008542 -0.000198 0.000049 -0.000808 0.000023 0.000000 5 C -0.087116 0.011123 -0.001109 0.016669 -0.000232 -0.000008 6 C 0.355658 -0.006224 -0.046342 -0.013665 0.003783 -0.000031 7 C 5.534229 0.294880 0.006060 -0.108620 0.000729 0.013470 8 C 0.294880 4.943890 0.438980 -0.016091 0.003928 -0.028420 9 C 0.006060 0.438980 4.760173 0.378236 -0.041556 0.441512 10 C -0.108620 -0.016091 0.378236 5.460861 0.347621 -0.079388 11 H 0.000729 0.003928 -0.041556 0.347621 0.586804 -0.007288 12 C 0.013470 -0.028420 0.441512 -0.079388 -0.007288 5.063545 13 C -0.000727 -0.037101 -0.005580 0.008300 0.000205 0.532877 14 C 0.007195 -0.008050 -0.033378 -0.000595 0.000023 -0.023354 15 C -0.088622 0.440252 -0.048429 0.016354 -0.000224 -0.064977 16 H -0.012543 -0.033346 0.004121 -0.000191 0.000002 0.000594 17 H -0.000191 0.002875 0.000964 0.000007 0.000000 0.004279 18 H 0.000016 0.000985 0.002505 -0.000214 -0.000017 -0.035583 19 H -0.000142 0.004470 -0.043162 -0.008821 0.006992 0.356524 20 C 0.286480 -0.038839 0.005996 -0.000522 0.000011 -0.000111 21 O -0.052860 0.004436 -0.000041 -0.000003 -0.000000 0.000000 22 H -0.113928 -0.000930 -0.000147 -0.000015 -0.000000 -0.000001 23 H -0.016817 -0.000201 0.000024 -0.000175 0.000002 0.000000 24 H -0.000184 0.000003 -0.000001 0.000008 -0.000000 0.000000 25 H 0.000016 -0.000001 0.000004 -0.000212 -0.000017 -0.000000 26 H -0.000158 0.000005 0.000368 -0.008806 0.007001 -0.000004 13 14 15 16 17 18 1 C -0.000338 0.000039 -0.001136 0.000019 -0.000000 0.000004 2 C 0.000002 0.000000 -0.000006 0.000000 0.000000 -0.000000 3 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 4 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000001 -0.000045 0.000000 -0.000000 0.000000 6 C 0.000022 -0.000162 0.010157 -0.000226 0.000003 -0.000001 7 C -0.000727 0.007195 -0.088622 -0.012543 -0.000191 0.000016 8 C -0.037101 -0.008050 0.440252 -0.033346 0.002875 0.000985 9 C -0.005580 -0.033378 -0.048429 0.004121 0.000964 0.002505 10 C 0.008300 -0.000595 0.016354 -0.000191 0.000007 -0.000214 11 H 0.000205 0.000023 -0.000224 0.000002 0.000000 -0.000017 12 C 0.532877 -0.023354 -0.064977 0.000594 0.004279 -0.035583 13 C 4.905568 0.481843 -0.021720 0.004445 -0.041230 0.357398 14 C 0.481843 4.886353 0.539012 -0.040846 0.358416 -0.039954 15 C -0.021720 0.539012 5.114901 0.349370 -0.036065 0.004182 16 H 0.004445 -0.040846 0.349370 0.579705 -0.005834 -0.000191 17 H -0.041230 0.358416 -0.036065 -0.005834 0.583751 -0.004524 18 H 0.357398 -0.039954 0.004182 -0.000191 -0.004524 0.583649 19 H -0.045031 0.004697 0.000331 0.000018 -0.000190 -0.005334 20 C -0.000003 0.000415 -0.016708 0.003268 0.000005 0.000000 21 O 0.000000 -0.000004 0.000076 0.000020 -0.000000 0.000000 22 H -0.000009 0.000662 0.000260 0.007177 0.000010 0.000000 23 H -0.000000 0.000000 0.000005 -0.000000 0.000000 -0.000000 24 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 25 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000349 0.006875 -0.000010 -0.000103 0.005232 0.000952 2 C -0.000004 -0.000098 0.000000 0.000001 0.000324 0.004330 3 C -0.000000 -0.000015 -0.000007 -0.000000 0.004022 -0.042893 4 C -0.000000 0.000492 0.001220 0.000017 -0.041002 0.359868 5 C -0.000000 -0.014691 -0.012241 0.000229 0.336547 -0.036159 6 C 0.000005 -0.060625 -0.016184 0.003710 -0.021986 0.002705 7 C -0.000142 0.286480 -0.052860 -0.113928 -0.016817 -0.000184 8 C 0.004470 -0.038839 0.004436 -0.000930 -0.000201 0.000003 9 C -0.043162 0.005996 -0.000041 -0.000147 0.000024 -0.000001 10 C -0.008821 -0.000522 -0.000003 -0.000015 -0.000175 0.000008 11 H 0.006992 0.000011 -0.000000 -0.000000 0.000002 -0.000000 12 C 0.356524 -0.000111 0.000000 -0.000001 0.000000 0.000000 13 C -0.045031 -0.000003 0.000000 -0.000009 -0.000000 0.000000 14 C 0.004697 0.000415 -0.000004 0.000662 0.000000 -0.000000 15 C 0.000331 -0.016708 0.000076 0.000260 0.000005 -0.000000 16 H 0.000018 0.003268 0.000020 0.007177 -0.000000 0.000000 17 H -0.000190 0.000005 -0.000000 0.000010 0.000000 -0.000000 18 H -0.005334 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H 0.593146 0.000001 -0.000000 -0.000000 0.000000 -0.000000 20 C 0.000001 4.762918 0.508478 0.357928 0.000490 -0.000001 21 O -0.000000 0.508478 8.015185 -0.053936 0.032182 0.000001 22 H -0.000000 0.357928 -0.053936 0.688791 0.000758 -0.000000 23 H 0.000000 0.000490 0.032182 0.000758 0.513405 -0.004929 24 H -0.000000 -0.000001 0.000001 -0.000000 -0.004929 0.583445 25 H -0.000000 0.000000 0.000000 0.000000 -0.000145 -0.004616 26 H 0.000004 0.000001 -0.000000 -0.000000 0.000013 -0.000189 25 26 1 C 0.002720 -0.044146 2 C -0.036141 0.356528 3 C 0.357643 -0.044472 4 C -0.039985 0.004661 5 C 0.003777 0.000276 6 C 0.000900 0.004329 7 C 0.000016 -0.000158 8 C -0.000001 0.000005 9 C 0.000004 0.000368 10 C -0.000212 -0.008806 11 H -0.000017 0.007001 12 C -0.000000 -0.000004 13 C -0.000000 -0.000000 14 C 0.000000 0.000000 15 C -0.000000 -0.000000 16 H -0.000000 0.000000 17 H 0.000000 -0.000000 18 H -0.000000 -0.000000 19 H -0.000000 0.000004 20 C 0.000000 0.000001 21 O 0.000000 -0.000000 22 H 0.000000 -0.000000 23 H -0.000145 0.000013 24 H -0.004616 -0.000189 25 H 0.586187 -0.005369 26 H -0.005369 0.596526 Mulliken charges: 1 1 C 0.153902 2 C -0.186048 3 C -0.134825 4 C -0.133350 5 C -0.196403 6 C 0.072376 7 C -0.037698 8 C 0.073366 9 C 0.150125 10 C -0.287751 11 H 0.139940 12 C -0.180865 13 C -0.138922 14 C -0.132313 15 C -0.196969 16 H 0.144437 17 H 0.137723 18 H 0.137078 19 H 0.136147 20 C 0.198254 21 O -0.426311 22 H 0.109528 23 H 0.192251 24 H 0.137661 25 H 0.135236 26 H 0.133431 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.153902 2 C -0.052617 3 C 0.000411 4 C 0.004311 5 C -0.004152 6 C 0.072376 7 C -0.037698 8 C 0.073366 9 C 0.150125 10 C -0.147811 12 C -0.044719 13 C -0.001844 14 C 0.005410 15 C -0.052532 20 C 0.307782 21 O -0.426311 Electronic spatial extent (au): = 3452.5012 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6704 Y= -3.1362 Z= 0.1693 Tot= 3.5574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.6781 YY= -90.7134 ZZ= -95.0538 XY= -6.0183 XZ= 0.2091 YZ= 0.3838 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8036 YY= -3.2316 ZZ= -7.5720 XY= -6.0183 XZ= 0.2091 YZ= 0.3838 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1623 YYY= -43.9395 ZZZ= 0.0319 XYY= -20.4106 XXY= -5.1392 XXZ= -1.5387 XZZ= 2.3667 YZZ= 8.6296 YYZ= 1.7582 XYZ= 0.7735 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2776.3565 YYYY= -1484.5907 ZZZZ= -97.7108 XXXY= -1.2840 XXXZ= 2.4805 YYYX= -62.0076 YYYZ= 2.3752 ZZZX= -0.1252 ZZZY= -0.1571 XXYY= -715.7149 XXZZ= -596.1721 YYZZ= -261.0299 XXYZ= -1.7934 YYXZ= 0.8234 ZZXY= 7.1551 N-N= 9.643350143398D+02 E-N=-3.443133050991D+03 KE= 6.466036698754D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C15H10O1\BESSELMAN\22-May-2020 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C15H10O 9-anthraldehyde C 1\\0,1\C\C,1,1.428845132\C,2,1.36829973,1,120.8495719\C,3,1.420932916, 2,119.4574897,1,0.07964803,0\C,4,1.373697501,3,121.5014554,2,-0.041764 53,0\C,1,1.444918857,2,120.0572453,3,-0.04929605,0\C,6,1.42866324,1,11 9.1405538,2,-179.3037299,0\C,7,1.429609148,6,120.274333,1,-2.13281007, 0\C,8,1.445479574,7,119.291078,6,2.38759262,0\C,1,1.396962489,2,120.38 17902,3,-179.8364709,0\H,10,1.088448399,1,118.8665198,2,0.24854644,0\C ,9,1.429377064,10,120.382528,1,178.8923429,0\C,12,1.367546294,9,121.06 21841,10,-178.79602,0\C,13,1.421066735,12,119.2903558,9,0.55102193,0\C ,8,1.434010432,9,116.3684103,10,177.7320774,0\H,15,1.082256129,8,120.3 807097,9,-176.9640834,0\H,14,1.086666469,15,119.3030928,8,-179.8780148 ,0\H,13,1.086118732,14,119.9705451,15,179.9515954,0\H,12,1.087301548,9 ,118.109444,10,0.77416216,0\C,7,1.479998319,6,121.4274922,1,175.226750 3,0\O,20,1.222705563,7,127.4083564,6,12.54773264,0\H,20,1.104931887,7, 114.7095893,6,-165.8332588,0\H,5,1.079932822,6,118.4933058,1,179.48986 63,0\H,4,1.086873969,5,119.2218511,6,179.8455993,0\H,3,1.086424294,4,1 19.9708667,5,179.9544886,0\H,2,1.087346062,1,118.2357742,6,179.9681436 ,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-652.8456932\RMSD=3.951e-09\ Dipole=-1.3906866,0.047909,0.1499671\Quadrupole=-3.2746632,-5.6197763, 8.8944395,0.3697556,3.2041867,0.074239\PG=C01 [X(C15H10O1)]\\@ The archive entry for this job was punched. WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 10 minutes 40.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 59.4 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Fri May 22 18:59:58 2020.